A0A087Y320_POEFO Loading...

ADNP homeobox 2b

AlphaFold DB , UniProt , Accession A0A087Y320, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 1,009 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
1M34.2Very low45.8Very low217 Ų217116.2 Ų116.2100%1.06963%0.628SS**  0165.90-74.7133.863.600108.8
2Y28.6Very low46.5Very low75 Ų75110.9 Ų110.929%0.29460%0.599SS.*  trans-107.7126172.3-136.9-97.8000107.9F886 P890 Y891 R919Y2-F886 HydrophobicContact CE2-CE1 4.2Å; Y2-F886 HydrophobicContact CE2-CE2 4.5Å; Y2-F886 AromaticContact CE2-CZ 3.71Å; Y2-F886 HydrophobicContact CE2-CZ 3.71Å; Y2-P890 HydrophobicContact CD2-CB 4.14Å; Y2-P890 HydrophobicContact CD2-CG 4.04Å; Y2-P890 HydrophobicContact CE2-CB 3.3Å; Y2-P890 HydrophobicContact CE2-CG 3.6Å; Y2-Y891 AromaticContact CD1-CE2 3.97Å; Y2-Y891 HydrophobicContact CD1-CE2 3.97Å; Y2-Y891 HydrophobicContact CE1-CD2 4.18Å; Y2-Y891 HydrophobicContact CE1-CE1 4.22Å; Y2-Y891 AromaticContact CE1-CE2 3.31Å; Y2-Y891 HydrophobicContact CE1-CE2 3.31Å; Y2-Y891 AromaticContact CE1-CZ 3.38Å; Y2-Y891 WeakPolarHBondContact CE1-OH 3.46Å; Y2-Y891 AromaticContact CZ-CE2 3.78Å; Y2-Y891 AromaticContact CZ-CZ 3.97Å; Y2-R919 HydrophobicContact CE2-CG 4.44Å; Y2-R919 WeakPolarHBondContact OH-CD 3.31Å; Y2-R919 WeakPolarHBondContact OH-CG 3.43Å
3Q39.8Very low47.3Very low156 Ų156115.3 Ų115.373%0.72960%0.601SS**  trans-137.9130.5-178.5-162.2163.612.800107.7
4L35.1Very low47.7Very low121 Ų121120.4 Ų120.463%0.63462%0.616SS**  trans-69.2142.3176.5-82.981.8000109.3V6L4-V6 WeakPolarHBondContact O-CG2 3.37Å; L4-V6 PolarHBondContact O-N 3.14Å
5P44.1Very low48.2Very low113 Ų113115.4 Ų115.473%0.73460%0.6SS**  trans-66.5120167.228.6-32.5000108.8
6V49.4Very low48.6Very low97 Ų97118.4 Ų118.459%0.58860%0.601SS**  trans-119.3116.6176.8-143.90000108.4L4 I12L4-V6 WeakPolarHBondContact O-CG2 3.37Å; L4-V6 PolarHBondContact O-N 3.14Å; V6-I12 HydrophobicContact CB-CD1 3.85Å; V6-I12 HydrophobicContact CG1-CD1 3.44Å; V6-I12 VanDerWaalsContact CG1-CD1 3.44Å
7G58.6Low49Very low55 Ų55121.4 Ų121.457%0.56761%0.609SS**SBendtrans-71.9166-179.300000113.3I12G7-I12 WeakPolarHBondContact O-CD1 3.42Å
8S51.6Low49.5Very low81 Ų81117.7 Ų117.757%0.56660%0.601SS**  trans54.159.9175.254.10000114.5E10 K11 I12S8-E10 VanDerWaalsContact C-N 3.31Å; S8-E10 PolarHBondContact O-N 3.2Å; S8-K11 PolarHBondContact O-N 3.15Å; S8-I12 PolarHBondContact O-N 2.81Å
9V54.3Low50Low64 Ų64115.2 Ų115.239%0.38859%0.591SS.*Hα-helixtrans-60.2-33.4-172.4-179.60000113.2I12 R13V9-I12 CarbonylContact O-C 3.57Å; V9-I12 PolarHBondContact O-N 3.45Å; V9-R13 HydrophobicContact CG1-CG 4.33Å; V9-R13 WeakPolarHBondContact O-CG 3.16Å; V9-R13 PolarHBondContact O-N 3.45Å
10E52.6Low50.3Low133 Ų133116.4 Ų116.462%0.62159%0.592SS**Hα-helixtrans-66.2-45.8178.7-69.660.7-131.300111.6S8 I12 R13 K14S8-E10 VanDerWaalsContact C-N 3.31Å; S8-E10 PolarHBondContact O-N 3.2Å; E10-I12 VanDerWaalsContact C-N 3.28Å; E10-I12 PolarHBondContact O-N 3.11Å; E10-R13 PolarHBondContact O-N 3.2Å; E10-R13 VanDerWaalsContact O-N 3.09Å; E10-K14 PolarHBondContact O-N 2.91Å
11K55.3Low50.7Low166 Ų166115.1 Ų115.172%0.72259%0.587SS**Hα-helixtrans-60.7-42.3174.8-70.3-170.7176.7-175.60110S8 R13 K14 A15S8-K11 PolarHBondContact O-N 3.15Å; K11-R13 PolarHBondContact O-N 2.79Å; K11-K14 PolarHBondContact O-N 2.85Å; K11-A15 VanDerWaalsContact O-CB 3.22Å; K11-A15 WeakPolarHBondContact O-CB 3.32Å; K11-A15 PolarHBondContact O-N 3.2Å
12I54.1Low52.1Low53 Ų53108.8 Ų108.827%0.27256%0.556SS.*Hα-helixtrans-63.2-37.6173.5-64.9172.7000111.9V6 G7 S8 V9 E10 R16V6-I12 HydrophobicContact CB-CD1 3.85Å; V6-I12 HydrophobicContact CG1-CD1 3.44Å; V6-I12 VanDerWaalsContact CG1-CD1 3.44Å; G7-I12 WeakPolarHBondContact O-CD1 3.42Å; S8-I12 PolarHBondContact O-N 2.81Å; V9-I12 CarbonylContact O-C 3.57Å; V9-I12 PolarHBondContact O-N 3.45Å; E10-I12 VanDerWaalsContact C-N 3.28Å; E10-I12 PolarHBondContact O-N 3.11Å; I12-R16 WeakPolarHBondContact O-CA 3.4Å; I12-R16 WeakPolarHBondContact O-CB 3.34Å; I12-R16 PolarHBondContact O-N 3.33Å
13R56.6Low53.3Low168 Ų168110.4 Ų110.463%0.63457%0.569SS**Hα-helixtrans-67.6-43178.2-76.2179.1-167.2-160.49.7112.4V9 E10 K11V9-R13 HydrophobicContact CG1-CG 4.33Å; V9-R13 WeakPolarHBondContact O-CG 3.16Å; V9-R13 PolarHBondContact O-N 3.45Å; E10-R13 PolarHBondContact O-N 3.2Å; E10-R13 VanDerWaalsContact O-N 3.09Å; K11-R13 PolarHBondContact O-N 2.79Å
14K53.8Low54Low187 Ų187106.2 Ų106.281%0.81356%0.557SS**Hα-helixtrans-64.3-51.6172.8-80.3-172.1173.1-176.70110.8E10 K11 R16 K17E10-K14 PolarHBondContact O-N 2.91Å; K11-K14 PolarHBondContact O-N 2.85Å; K14-R16 VanDerWaalsContact C-N 3.29Å; K14-R16 PolarHBondContact O-N 2.64Å; K14-K17 PolarHBondContact O-N 3.07Å
15A55.2Low55.3Low45 Ų45105.9 Ų105.937%0.37255%0.552SS.*Hα-helixtrans-58.8-38178.400000112.4K11 K17 A18 V19K11-A15 VanDerWaalsContact O-CB 3.22Å; K11-A15 WeakPolarHBondContact O-CB 3.32Å; K11-A15 PolarHBondContact O-N 3.2Å; A15-K17 PolarHBondContact O-N 2.88Å; A15-A18 PolarHBondContact O-N 2.9Å; A15-A18 VanDerWaalsContact O-N 3.09Å; A15-V19 HydrophobicContact CB-CG2 4.27Å; A15-V19 WeakPolarHBondContact O-CB 3.08Å; A15-V19 WeakPolarHBondContact O-CG2 3.38Å; A15-V19 PolarHBondContact O-N 2.83Å
16R54.8Low56.4Low163 Ų163103.9 Ų103.962%0.61554%0.535SS*.Hα-helixtrans-54.9-28.3-178.3178.7-177.2-65.6-177-1.2113.7I12 K14 K20I12-R16 WeakPolarHBondContact O-CA 3.4Å; I12-R16 WeakPolarHBondContact O-CB 3.34Å; I12-R16 PolarHBondContact O-N 3.33Å; K14-R16 VanDerWaalsContact C-N 3.29Å; K14-R16 PolarHBondContact O-N 2.64Å; R16-K20 WeakPolarHBondContact O-CA 3.24Å; R16-K20 WeakPolarHBondContact O-CB 3.38Å; R16-K20 PolarHBondContact O-N 3.21Å
17K55Low57Low170 Ų170100.6 Ų100.674%0.73952%0.52SS*.Hα-helixtrans-72.8-49.1176.2-162.1177.8-179.1-174.20111.1K14 A15 K20 N21K14-K17 PolarHBondContact O-N 3.07Å; A15-K17 PolarHBondContact O-N 2.88Å; K17-K20 PolarHBondContact O-N 3.26Å; K17-N21 PolarHBondContact O-N 2.89Å; K17-N21 VanDerWaalsContact O-N 3.15Å; K17-N21 PolarHBondContact O-OD1 3.44Å
18A57.8Low57.1Low55 Ų55103 Ų10346%0.45552%0.52SS..Hα-helixtrans-64.7-50.3175.100000111.7A15 K20 N21 I22A15-A18 PolarHBondContact O-N 2.9Å; A15-A18 VanDerWaalsContact O-N 3.09Å; A18-K20 VanDerWaalsContact C-N 3.29Å; A18-K20 PolarHBondContact O-N 3.31Å; A18-N21 WeakPolarHBondContact O-CB 3.46Å; A18-N21 PolarHBondContact O-N 3.3Å; A18-N21 VanDerWaalsContact O-N 3.08Å; A18-I22 WeakPolarHBondContact O-CB 3.33Å; A18-I22 WeakPolarHBondContact O-CG1 3.49Å; A18-I22 PolarHBondContact O-N 3.17Å
19V58.6Low57.7Low69 Ų69104.7 Ų104.742%0.41852%0.519SS..Hα-helixtrans-63-30.9177.7175.10000112A15 L23A15-V19 HydrophobicContact CB-CG2 4.27Å; A15-V19 WeakPolarHBondContact O-CB 3.08Å; A15-V19 WeakPolarHBondContact O-CG2 3.38Å; A15-V19 PolarHBondContact O-N 2.83Å; V19-L23 HydrophobicContact CG1-CD1 3.69Å; V19-L23 HydrophobicContact CG1-CG 4.08Å; V19-L23 WeakPolarHBondContact O-CB 3.23Å; V19-L23 WeakPolarHBondContact O-CG 3.16Å; V19-L23 PolarHBondContact O-N 3.5Å
20K55.9Low58.1Low140 Ų140106 Ų10661%0.60952%0.524SS*.Hα-helixtrans-69.1-42.2171.3-177.5-176.2175.8-166.70111.3R16 K17 A18 S24R16-K20 WeakPolarHBondContact O-CA 3.24Å; R16-K20 WeakPolarHBondContact O-CB 3.38Å; R16-K20 PolarHBondContact O-N 3.21Å; K17-K20 PolarHBondContact O-N 3.26Å; A18-K20 VanDerWaalsContact C-N 3.29Å; A18-K20 PolarHBondContact O-N 3.31Å; K20-S24 WeakPolarHBondContact O-CB 3.4Å; K20-S24 PolarHBondContact O-N 3.47Å; K20-S24 PolarHBondContact O-OG 3.34Å
21N59.1Low58.1Low90 Ų90104 Ų10448%0.48152%0.523SS..Hα-helixtrans-62.5-51.9175-77.627.1000110.2K17 A18 L23 S24 E25K17-N21 PolarHBondContact O-N 2.89Å; K17-N21 VanDerWaalsContact O-N 3.15Å; K17-N21 PolarHBondContact O-OD1 3.44Å; A18-N21 WeakPolarHBondContact O-CB 3.46Å; A18-N21 PolarHBondContact O-N 3.3Å; A18-N21 VanDerWaalsContact O-N 3.08Å; N21-L23 VanDerWaalsContact C-N 3.34Å; N21-L23 PolarHBondContact O-N 2.88Å; N21-S24 CarbonylContact O-C 3.57Å; N21-S24 WeakPolarHBondContact O-CA 3.46Å; N21-S24 WeakPolarHBondContact O-CB 3.5Å; N21-S24 PolarHBondContact O-N 3.17Å; N21-E25 WeakPolarHBondContact O-CG 3.46Å; N21-E25 PolarHBondContact O-N 3.27Å
22I64Low58.4Low84 Ų84100.8 Ų100.843%0.43151%0.511SS..Hα-helixtrans-58.9-40.7178.3-66163.7000111.5A18 S24 E25 I26A18-I22 WeakPolarHBondContact O-CB 3.33Å; A18-I22 WeakPolarHBondContact O-CG1 3.49Å; A18-I22 PolarHBondContact O-N 3.17Å; I22-S24 VanDerWaalsContact C-N 3.31Å; I22-S24 PolarHBondContact O-N 3.43Å; I22-E25 PolarHBondContact O-N 3.38Å; I22-I26 HydrophobicContact CG2-CD1 3.62Å; I22-I26 HydrophobicContact CG2-CG1 4.24Å; I22-I26 VanDerWaalsContact O-CB 3.23Å; I22-I26 WeakPolarHBondContact O-CB 3.4Å; I22-I26 WeakPolarHBondContact O-CG1 3.41Å; I22-I26 PolarHBondContact O-N 3.21Å
23L53.1Low59Low109 Ų109100.8 Ų100.857%0.57151%0.511SS*.Hα-helixtrans-75-16.1173.5-70.6174000113.9V19 N21 G27V19-L23 HydrophobicContact CG1-CD1 3.69Å; V19-L23 HydrophobicContact CG1-CG 4.08Å; V19-L23 WeakPolarHBondContact O-CB 3.23Å; V19-L23 WeakPolarHBondContact O-CG 3.16Å; V19-L23 PolarHBondContact O-N 3.5Å; N21-L23 VanDerWaalsContact C-N 3.34Å; N21-L23 PolarHBondContact O-N 2.88Å; L23-G27 WeakPolarHBondContact O-CA 3.37Å; L23-G27 PolarHBondContact O-N 3.47Å
24S54.9Low58.9Low67 Ų67101.1 Ų101.147%0.46951%0.513SS..Hα-helixtrans-84.6-32.2170.4-54.50000111.1K20 N21 I22 L28K20-S24 WeakPolarHBondContact O-CB 3.4Å; K20-S24 PolarHBondContact O-N 3.47Å; K20-S24 PolarHBondContact O-OG 3.34Å; N21-S24 CarbonylContact O-C 3.57Å; N21-S24 WeakPolarHBondContact O-CA 3.46Å; N21-S24 WeakPolarHBondContact O-CB 3.5Å; N21-S24 PolarHBondContact O-N 3.17Å; I22-S24 VanDerWaalsContact C-N 3.31Å; I22-S24 PolarHBondContact O-N 3.43Å; S24-L28 WeakPolarHBondContact O-CB 3.39Å; S24-L28 PolarHBondContact O-N 2.93Å
25E63.5Low59.1Low115 Ų11597.5 Ų97.554%0.53750%0.501SS..Hα-helixtrans-75-50.9174.6-73158.1179.700110.1N21 I22 G27 L28 E29N21-E25 WeakPolarHBondContact O-CG 3.46Å; N21-E25 PolarHBondContact O-N 3.27Å; I22-E25 PolarHBondContact O-N 3.38Å; E25-G27 VanDerWaalsContact C-N 3.34Å; E25-G27 PolarHBondContact O-N 3.07Å; E25-L28 CarbonylContact O-C 3.57Å; E25-L28 WeakPolarHBondContact O-CB 3.46Å; E25-L28 PolarHBondContact O-N 3.16Å; E25-L28 VanDerWaalsContact O-N 3.14Å; E25-E29 VanDerWaalsContact O-CB 3.29Å; E25-E29 WeakPolarHBondContact O-CB 3.49Å; E25-E29 PolarHBondContact O-N 3.5Å
26I67.1Low59.6Low70 Ų7099.8 Ų99.836%0.35950%0.503SS..Hα-helixtrans-58.4-44.6168.3-66.9171000110.1I22 L28 E29 D30I22-I26 HydrophobicContact CG2-CD1 3.62Å; I22-I26 HydrophobicContact CG2-CG1 4.24Å; I22-I26 VanDerWaalsContact O-CB 3.23Å; I22-I26 WeakPolarHBondContact O-CB 3.4Å; I22-I26 WeakPolarHBondContact O-CG1 3.41Å; I22-I26 PolarHBondContact O-N 3.21Å; I26-L28 VanDerWaalsContact C-N 3.27Å; I26-L28 PolarHBondContact O-N 3.27Å; I26-E29 CarbonylContact O-C 3.4Å; I26-E29 PolarHBondContact O-N 3.27Å; I26-D30 WeakPolarHBondContact CG2-OD2 3.43Å; I26-D30 WeakPolarHBondContact O-CB 3.15Å; I26-D30 VanDerWaalsContact O-CG 3.22Å; I26-D30 PolarHBondContact O-N 3.38Å
27G61.5Low59.8Low28 Ų2896.1 Ų96.129%0.28950%0.496SS..Hα-helixtrans-63.3-31.6176.700000113.6L23 E25 C31L23-G27 WeakPolarHBondContact O-CA 3.37Å; L23-G27 PolarHBondContact O-N 3.47Å; E25-G27 VanDerWaalsContact C-N 3.34Å; E25-G27 PolarHBondContact O-N 3.07Å; G27-C31 VanDerWaalsContact O-CB 3.31Å; G27-C31 WeakPolarHBondContact O-CB 3.39Å; G27-C31 PolarHBondContact O-N 2.99Å; G27-C31 VanDerWaalsContact O-N 3.13Å; G27-C31 PolarHBondContact O-SG 2.94Å
28L60.2Low59.7Low105 Ų10591.9 Ų91.955%0.5548%0.481SS..Hα-helixtrans-75.1-39.9173.8-173.378.5000111.4S24 E25 I26 C31 Q32S24-L28 WeakPolarHBondContact O-CB 3.39Å; S24-L28 PolarHBondContact O-N 2.93Å; E25-L28 CarbonylContact O-C 3.57Å; E25-L28 WeakPolarHBondContact O-CB 3.46Å; E25-L28 PolarHBondContact O-N 3.16Å; E25-L28 VanDerWaalsContact O-N 3.14Å; I26-L28 VanDerWaalsContact C-N 3.27Å; I26-L28 PolarHBondContact O-N 3.27Å; L28-C31 PolarHBondContact O-N 2.82Å; L28-Q32 WeakPolarHBondContact O-CB 3.37Å; L28-Q32 VanDerWaalsContact O-CG 3.25Å; L28-Q32 WeakPolarHBondContact O-CG 3.27Å; L28-Q32 PolarHBondContact O-N 3.18Å
29E64.8Low59.7Low117 Ų11795 Ų9555%0.54749%0.49SS..Hα-helixtrans-70.2-44.7178.5-176.5164.1-141.200111.3E25 I26 C31 Q32 N33E25-E29 VanDerWaalsContact O-CB 3.29Å; E25-E29 WeakPolarHBondContact O-CB 3.49Å; E25-E29 PolarHBondContact O-N 3.5Å; I26-E29 CarbonylContact O-C 3.4Å; I26-E29 PolarHBondContact O-N 3.27Å; E29-C31 PolarHBondContact O-N 2.88Å; E29-Q32 CarbonylContact O-C 3.58Å; E29-Q32 PolarHBondContact O-N 2.9Å; E29-Q32 VanDerWaalsContact O-N 3.13Å; E29-N33 VanDerWaalsContact O-CB 3.29Å; E29-N33 WeakPolarHBondContact O-CB 3.24Å; E29-N33 PolarHBondContact O-N 2.84Å; E29-N33 PolarHBondContact O-ND2 2.88Å
30D61.9Low59.6Low92 Ų9298 Ų9849%0.49250%0.499SS..Hα-helixtrans-56.3-46.4168.7-75.3-17.9000110.7I26 Q32 N33 W34I26-D30 WeakPolarHBondContact CG2-OD2 3.43Å; I26-D30 WeakPolarHBondContact O-CB 3.15Å; I26-D30 VanDerWaalsContact O-CG 3.22Å; I26-D30 PolarHBondContact O-N 3.38Å; D30-Q32 PolarHBondContact O-N 2.93Å; D30-N33 PolarHBondContact O-N 2.87Å; D30-W34 WeakPolarHBondContact O-CB 3.45Å; D30-W34 PolarHBondContact O-N 2.74Å
31C53.7Low59.3Low91 Ų9196 Ų9662%0.61550%0.495SS*.Hα-helixtrans-66.3-34175-79.20000113G27 L28 E29 L35G27-C31 VanDerWaalsContact O-CB 3.31Å; G27-C31 WeakPolarHBondContact O-CB 3.39Å; G27-C31 PolarHBondContact O-N 2.99Å; G27-C31 VanDerWaalsContact O-N 3.13Å; G27-C31 PolarHBondContact O-SG 2.94Å; L28-C31 PolarHBondContact O-N 2.82Å; E29-C31 PolarHBondContact O-N 2.88Å; C31-L35 VanDerWaalsContact O-CB 3.27Å; C31-L35 WeakPolarHBondContact O-CB 3.31Å; C31-L35 PolarHBondContact O-N 2.88Å
32Q61.6Low58.9Low99 Ų9995.3 Ų95.346%0.46350%0.496SS..Hα-helixtrans-74.7-31.5175.2-76.6176.832.800112.3L28 E29 D30 L35 K36L28-Q32 WeakPolarHBondContact O-CB 3.37Å; L28-Q32 VanDerWaalsContact O-CG 3.25Å; L28-Q32 WeakPolarHBondContact O-CG 3.27Å; L28-Q32 PolarHBondContact O-N 3.18Å; E29-Q32 CarbonylContact O-C 3.58Å; E29-Q32 PolarHBondContact O-N 2.9Å; E29-Q32 VanDerWaalsContact O-N 3.13Å; D30-Q32 PolarHBondContact O-N 2.93Å; Q32-L35 PolarHBondContact O-N 2.69Å; Q32-K36 WeakPolarHBondContact O-CG 3.46Å; Q32-K36 PolarHBondContact O-N 3.32Å
33N67.1Low58.2Low52 Ų5299 Ų9928%0.27852%0.516SS..Hα-helixtrans-77.8-41.5176.2-68.1-24.3000110.5E29 D30 L35 K36 D37E29-N33 VanDerWaalsContact O-CB 3.29Å; E29-N33 WeakPolarHBondContact O-CB 3.24Å; E29-N33 PolarHBondContact O-N 2.84Å; E29-N33 PolarHBondContact O-ND2 2.88Å; D30-N33 PolarHBondContact O-N 2.87Å; N33-L35 VanDerWaalsContact C-N 3.26Å; N33-L35 PolarHBondContact O-N 3.09Å; N33-K36 CarbonylContact O-C 3.35Å; N33-K36 WeakPolarHBondContact O-CA 3.5Å; N33-K36 WeakPolarHBondContact O-CB 3.17Å; N33-K36 PolarHBondContact O-N 3.46Å; N33-K36 PolarHBondContact OD1-NZ 3.27Å; N33-D37 PolarHBondContact O-N 2.92Å
34W52.9Low58Low176 Ų176101.1 Ų101.167%0.66752%0.523SS*.Hα-helixtrans-56.3-40.9165.8-103.472.8000112.2D30 K36 D37 L38D30-W34 WeakPolarHBondContact O-CB 3.45Å; D30-W34 PolarHBondContact O-N 2.74Å; W34-K36 VanDerWaalsContact C-N 3.28Å; W34-K36 PolarHBondContact O-N 3.17Å; W34-D37 PolarHBondContact O-N 3.26Å; W34-L38 HydrophobicContact CE3-CD1 4.02Å; W34-L38 HydrophobicContact CE3-CG 4.35Å; W34-L38 WeakPolarHBondContact O-CB 3.23Å; W34-L38 VanDerWaalsContact O-CG 3.27Å; W34-L38 WeakPolarHBondContact O-CG 3.4Å; W34-L38 PolarHBondContact O-N 3.32Å
35L57.7Low57.5Low110 Ų110103 Ų10358%0.57652%0.523SS*.Hα-helixtrans-66.6-29.1174.8-163.277.1000112C31 Q32 N33 N39C31-L35 VanDerWaalsContact O-CB 3.27Å; C31-L35 WeakPolarHBondContact O-CB 3.31Å; C31-L35 PolarHBondContact O-N 2.88Å; Q32-L35 PolarHBondContact O-N 2.69Å; N33-L35 VanDerWaalsContact C-N 3.26Å; N33-L35 PolarHBondContact O-N 3.09Å; L35-N39 PolarHBondContact O-ND2 3.31Å
36K65.8Low56.7Low93 Ų93104.1 Ų104.140%0.40453%0.526SS..Hα-helixtrans-73.5-52.4169.7-73171.3-160.8153.70111Q32 N33 W34 L38 N39 E40Q32-K36 WeakPolarHBondContact O-CG 3.46Å; Q32-K36 PolarHBondContact O-N 3.32Å; N33-K36 CarbonylContact O-C 3.35Å; N33-K36 WeakPolarHBondContact O-CA 3.5Å; N33-K36 WeakPolarHBondContact O-CB 3.17Å; N33-K36 PolarHBondContact O-N 3.46Å; N33-K36 PolarHBondContact OD1-NZ 3.27Å; W34-K36 VanDerWaalsContact C-N 3.28Å; W34-K36 PolarHBondContact O-N 3.17Å; K36-L38 PolarHBondContact O-N 3.15Å; K36-N39 CarbonylContact O-C 3.14Å; K36-N39 WeakPolarHBondContact O-CA 3.39Å; K36-N39 PolarHBondContact O-N 2.86Å; K36-E40 HydrophobicContact CB-CG 4.38Å; K36-E40 WeakPolarHBondContact CB-OE1 3.41Å; K36-E40 WeakPolarHBondContact O-CB 3.41Å; K36-E40 WeakPolarHBondContact O-CG 3.23Å; K36-E40 PolarHBondContact O-N 2.92Å
37D60.2Low55.6Low86 Ų86106.1 Ų106.146%0.4654%0.544SS..Hα-helixtrans-55-39.3-177.4-62.6-29000112N33 W34 N39 N41N33-D37 PolarHBondContact O-N 2.92Å; W34-D37 PolarHBondContact O-N 3.26Å; D37-N39 VanDerWaalsContact C-N 3.31Å; D37-N39 PolarHBondContact O-N 2.86Å; D37-N41 PolarHBondContact O-N 2.87Å; D37-N41 PolarHBondContact O-ND2 3.07Å
38L53.6Low55.1Low81 Ų81111.1 Ų111.142%0.42456%0.564SS.*Hα-helixtrans-68.5-20.4173.1-73.8169.9000114.7W34 K36W34-L38 HydrophobicContact CE3-CD1 4.02Å; W34-L38 HydrophobicContact CE3-CG 4.35Å; W34-L38 WeakPolarHBondContact O-CB 3.23Å; W34-L38 VanDerWaalsContact O-CG 3.27Å; W34-L38 WeakPolarHBondContact O-CG 3.4Å; W34-L38 PolarHBondContact O-N 3.32Å; K36-L38 PolarHBondContact O-N 3.15Å
39N57.5Low54.5Low120 Ų120110.3 Ų110.364%0.64256%0.557SS**Hα-helixtrans-105.5-22.9177.6-79.3-71.2000113.6L35 K36 D37L35-N39 PolarHBondContact O-ND2 3.31Å; K36-N39 CarbonylContact O-C 3.14Å; K36-N39 WeakPolarHBondContact O-CA 3.39Å; K36-N39 PolarHBondContact O-N 2.86Å; D37-N39 VanDerWaalsContact C-N 3.31Å; D37-N39 PolarHBondContact O-N 2.86Å
40E54.7Low53.8Low132 Ų132112.3 Ų112.362%0.61757%0.567SS**Hα-helixtrans-94.9-12-174.5-70.3-177.3-160.200112.6K36 P42K36-E40 HydrophobicContact CB-CG 4.38Å; K36-E40 WeakPolarHBondContact CB-OE1 3.41Å; K36-E40 WeakPolarHBondContact O-CB 3.41Å; K36-E40 WeakPolarHBondContact O-CG 3.23Å; K36-E40 PolarHBondContact O-N 2.92Å; E40-P42 WeakPolarHBondContact O-CD 3.26Å
41N50.9Low53.2Low98 Ų98115.8 Ų115.852%0.52458%0.58SS.*  trans-109.857.7170.3-61-74.4000113.7D37 D43D37-N41 PolarHBondContact O-N 2.87Å; D37-N41 PolarHBondContact O-ND2 3.07Å; N41-D43 VanDerWaalsContact C-N 3.35Å
42P49.9Very low52.8Low77 Ų77118.1 Ų118.150%0.558%0.582SS.*  trans-74.5-23.8176.432.8-35.7000113.3E40E40-P42 WeakPolarHBondContact O-CD 3.26Å
43D49.7Very low52.1Low160 Ų160117.3 Ų117.386%0.85658%0.578SS**SBendtrans-93.3-7.4-165.5-70.7-45.2000115.3N41N41-D43 VanDerWaalsContact C-N 3.35Å
44E48.9Very low51.3Low155 Ų155120.9 Ų120.972%0.72459%0.593SS**SBendtrans-96-5.1169.9-74-126.6122.900113.7K46E44-K46 PolarHBondContact O-N 2.93Å
45K45.5Very low51Low107 Ų107118.4 Ų118.447%0.46559%0.589SS.*  trans-60.999.8-174.9-77.8-158.8166.1-167.40113.1E53K45-E53 VanDerWaalsContact NZ-CD 3.32Å; K45-E53 IonicContact NZ-OE1 3.88Å; K45-E53 PolarHBondContact NZ-OE1 3.43Å; K45-E53 IonicContact NZ-OE2 2.74Å; K45-E53 PolarHBondContact NZ-OE2 3.24Å
46K45Very low50.4Low137 Ų137116.3 Ų116.360%0.59659%0.588SS**  trans-78.5163.3167.5-77.9168.2-172.2143.70110.5E44 D48E44-K46 PolarHBondContact O-N 2.93Å; K46-D48 PolarHBondContact O-N 3.39Å
47P45.5Very low49.4Very low113 Ų113120 Ų12073%0.73460%0.604SS**THydrogen-bonded Turntrans-66.7-10.4-170.4-22.535.3000116.1
48D49.3Very low48.7Very low133 Ų133120.2 Ų120.271%0.71160%0.602SS**THydrogen-bonded Turntrans-96.8-9.5-165.9-52.2-49000113.2K46K46-D48 PolarHBondContact O-N 3.39Å
49E49.6Very low48.1Very low88 Ų88121.5 Ų121.541%0.41161%0.606SS.*THydrogen-bonded Turntrans-89.3-6.6-174.2-70.8160-158.200114.1E51 E52 E53E49-E51 PolarHBondContact O-N 3.46Å; E49-E52 PolarHBondContact O-N 3.3Å; E49-E53 PolarHBondContact O-N 3.36Å
50E48.4Very low47.4Very low159 Ų159119.3 Ų119.374%0.74360%0.597SS**Hα-helixtrans-61.7-21.3171.4-75.1-168166.100112.3
51E50.5Low46.8Very low165 Ų165118 Ų11877%0.77159%0.591SS**Hα-helixtrans-79.5-31.9177-61.5-159.7151.500112.9E49 E54 E55E49-E51 PolarHBondContact O-N 3.46Å; E51-E54 PolarHBondContact O-N 3.21Å; E51-E55 PolarHBondContact O-N 3.45Å
52E45.3Very low46.3Very low140 Ų140123.8 Ų123.865%0.65461%0.606SS**Hα-helixtrans-73.5-37.1178.6-64.4-164.8164.100112.1E49 E54 E55 A56E49-E52 PolarHBondContact O-N 3.3Å; E52-E54 VanDerWaalsContact C-N 3.31Å; E52-E54 PolarHBondContact O-N 3.01Å; E52-E55 PolarHBondContact O-N 3.27Å; E52-E55 VanDerWaalsContact O-N 3.16Å; E52-A56 PolarHBondContact O-N 3.34Å; E52-A56 VanDerWaalsContact O-N 3.17Å
53E46Very low45.9Very low82 Ų82123.8 Ų123.838%0.38360%0.604SS.*Hα-helixtrans-62.8-34.4172.6-74.5-17116400112.4K45 E49 F57K45-E53 VanDerWaalsContact NZ-CD 3.32Å; K45-E53 IonicContact NZ-OE1 3.88Å; K45-E53 PolarHBondContact NZ-OE1 3.43Å; K45-E53 IonicContact NZ-OE2 2.74Å; K45-E53 PolarHBondContact NZ-OE2 3.24Å; E49-E53 PolarHBondContact O-N 3.36Å; E53-F57 WeakPolarHBondContact O-CD2 3.47Å
54E50.5Low45.4Very low126 Ų126121.3 Ų121.359%0.58959%0.591SS**Hα-helixtrans-79.4-23.1174-149.3-176.4-130.800112.4E51 E52 Q58E51-E54 PolarHBondContact O-N 3.21Å; E52-E54 VanDerWaalsContact C-N 3.31Å; E52-E54 PolarHBondContact O-N 3.01Å; E54-Q58 VanDerWaalsContact O-CG 3.24Å; E54-Q58 WeakPolarHBondContact O-CG 3.33Å; E54-Q58 PolarHBondContact O-N 3.29Å; E54-Q58 PolarHBondContact O-NE2 3.48Å
55E47.2Very low45.1Very low125 Ų125120.9 Ų120.958%0.58459%0.592SS**Hα-helixtrans-68.6-44174.9-170.7163-127.100111.7E51 E52 F57 Q58 E59E51-E55 PolarHBondContact O-N 3.45Å; E52-E55 PolarHBondContact O-N 3.27Å; E52-E55 VanDerWaalsContact O-N 3.16Å; E55-F57 PolarHBondContact O-N 2.69Å; E55-F57 VanDerWaalsContact O-N 3.15Å; E55-Q58 PolarHBondContact O-N 3.15Å; E55-E59 PolarHBondContact O-N 3.46Å
56A43.6Very low44.9Very low66 Ų66121.5 Ų121.555%0.54560%0.604SS.*Hα-helixtrans-55.2-34.417900000113.9E52E52-A56 PolarHBondContact O-N 3.34Å; E52-A56 VanDerWaalsContact O-N 3.17Å
57F44.9Very low44.7Very low169 Ų169121.9 Ų121.974%0.74161%0.608SS**Hα-helixtrans-84.7-24.6174.6-74.6-80.7000113.7E53 E55 T60E53-F57 WeakPolarHBondContact O-CD2 3.47Å; E55-F57 PolarHBondContact O-N 2.69Å; E55-F57 VanDerWaalsContact O-N 3.15Å; F57-T60 PolarHBondContact O-OG1 3.27Å
58Q45.9Very low44.6Very low92 Ų92119.2 Ų119.243%0.4360%0.601SS.*Hα-helixtrans-74.3-25.2-178.8-80.7176.597.700113.9E54 E55 T60E54-Q58 VanDerWaalsContact O-CG 3.24Å; E54-Q58 WeakPolarHBondContact O-CG 3.33Å; E54-Q58 PolarHBondContact O-N 3.29Å; E54-Q58 PolarHBondContact O-NE2 3.48Å; E55-Q58 PolarHBondContact O-N 3.15Å; Q58-T60 PolarHBondContact O-N 2.9Å
59E40.7Very low44.1Very low107 Ų107122.8 Ų122.850%0.561%0.611SS.*THydrogen-bonded Turntrans-69.7-9.6179.2-79.8-115.9114.800114.8E55 E61 T930E55-E59 PolarHBondContact O-N 3.46Å; E59-E61 PolarHBondContact O-N 2.9Å; E59-E61 VanDerWaalsContact O-N 3.07Å; E59-T930 HydrophobicContact CB-CG2 3.9Å; E59-T930 HydrophobicContact CG-CG2 4.37Å; E59-T930 PolarHBondContact O-OG1 3.12Å; E59-T930 WeakPolarHBondContact OE2-CG2 3.24Å
60T44.1Very low43.3Very low75 Ų75122.5 Ų122.546%0.4662%0.619SS.*  trans-84.771.4-175.858.80000114F57 Q58 W62F57-T60 PolarHBondContact O-OG1 3.27Å; Q58-T60 PolarHBondContact O-N 2.9Å; T60-W62 PolarHBondContact O-N 3.04Å; T60-W62 VanDerWaalsContact O-N 3.11Å
61E41Very low42.7Very low104 Ų104122 Ų12249%0.48663%0.627SS.*  trans-66.8105.6170.3-90.3-149.7161.300112.6E59 K76E59-E61 PolarHBondContact O-N 2.9Å; E59-E61 VanDerWaalsContact O-N 3.07Å; E61-K76 WeakPolarHBondContact OE1-CD 3.22Å; E61-K76 IonicContact OE1-NZ 3.08Å; E61-K76 IonicContact OE2-NZ 2.67Å; E61-K76 PolarHBondContact OE2-NZ 3.35Å
62W41.6Very low42.1Very low220 Ų220124.8 Ų124.883%0.83363%0.63SS**  trans-89.4135.6164.1-66.687.3000111T60T60-W62 PolarHBondContact O-N 3.04Å; T60-W62 VanDerWaalsContact O-N 3.11Å
63V40.5Very low42.1Very low76 Ų76127.7 Ų127.746%0.46164%0.644SS.*  trans-98.6116.7173.6179.10000108.8I65 L934V63-I65 PolarHBondContact O-N 3.38Å; V63-L934 HydrophobicContact CB-CD2 4.47Å; V63-L934 HydrophobicContact CG2-CD2 4.49Å
64D40.3Very low42.3Very low109 Ų109128.2 Ų128.258%0.58365%0.646SS**  trans-69.5113.8171-168.3-29.7000109.4T66D64-T66 PolarHBondContact O-N 3.41Å; D64-T66 WeakPolarHBondContact OD1-CB 3.37Å; D64-T66 WeakPolarHBondContact OD1-CG2 3.37Å; D64-T66 PolarHBondContact OD1-N 2.81Å; D64-T66 PolarHBondContact OD1-OG1 3.12Å
65I40.9Very low42.2Very low146 Ų146129.5 Ų129.575%0.74965%0.65SS**THydrogen-bonded Turntrans-75.4-9.1-175.2-37-179.1000111.1V63V63-I65 PolarHBondContact O-N 3.38Å
66T42Very low42.5Very low119 Ų119129.5 Ų129.573%0.7365%0.648SS**THydrogen-bonded Turntrans-82.9-17.5-178.569.80000114.5D64 G68D64-T66 PolarHBondContact O-N 3.41Å; D64-T66 WeakPolarHBondContact OD1-CB 3.37Å; D64-T66 WeakPolarHBondContact OD1-CG2 3.37Å; D64-T66 PolarHBondContact OD1-N 2.81Å; D64-T66 PolarHBondContact OD1-OG1 3.12Å; T66-G68 PolarHBondContact O-N 2.72Å
67E40.9Very low43Very low145 Ų145130.7 Ų130.768%0.67864%0.638SS**  trans-81.355.4176.2-69.8-147.4136.500113.3F69E67-F69 PolarHBondContact O-N 3.07Å
68G43.7Very low43.5Very low57 Ų57125.3 Ų125.359%0.58862%0.62SS**  trans-59.9121.2168.200000112T66T66-G68 PolarHBondContact O-N 2.72Å
69F39.1Very low44Very low208 Ų208130.5 Ų130.591%0.91264%0.637SS**  trans62.483.3171.4-58.9-89.2000117.4E67E67-F69 PolarHBondContact O-N 3.07Å
70S31.9Very low45.3Very low83 Ų83127 Ų12758%0.5862%0.62SS**  trans-138.6117.6145.878.40000112.9R72S70-R72 PolarHBondContact O-N 3.4Å
71V36Very low45.7Very low149 Ų149127.7 Ų127.790%0.90363%0.627SS**  trans-87.743-168.3-1640000112.1
72R38.2Very low47.4Very low222 Ų222128.3 Ų128.384%0.83863%0.625SS**SBendtrans-142.3126.8173.2-68.6-168.2177.4-167.9-1.9110.2S70 Q74S70-R72 PolarHBondContact O-N 3.4Å; R72-Q74 PolarHBondContact O-N 2.88Å
73Q44.3Very low48.9Very low202 Ų202122.4 Ų122.494%0.94462%0.617SS**  trans-63.693.7-176-63.6176.56.400111.3
74Q51.7Low50.8Low93 Ų93119 Ų11944%0.43560%0.597SS.*PPolyproline II helixtrans-59.2143152.2-66.7-72.99.200107.6R72 K76R72-Q74 PolarHBondContact O-N 2.88Å; Q74-K76 PolarHBondContact O-N 3.29Å
75K47.8Very low52.8Low153 Ų153116.4 Ų116.467%0.66559%0.586SS**PPolyproline II helixtrans-67.1120165.2-75.3-170.7173.1-1710107.3W77K75-W77 HydrophobicContact CB-CZ2 4.01Å; K75-W77 HydrophobicContact CD-CH2 4.26Å; K75-W77 HydrophobicContact CD-CZ2 4.17Å; K75-W77 PolarHBondContact O-NE1 3.04Å; K75-W77 VanDerWaalsContact O-NE1 3.16Å
76K52.3Low54.7Low124 Ų124109.5 Ų109.554%0.53955%0.551SS.*PPolyproline II helixtrans-55.7145.7158.4-74.1-171.1176.3-172.80108.1E61 Q74E61-K76 WeakPolarHBondContact OE1-CD 3.22Å; E61-K76 IonicContact OE1-NZ 3.08Å; E61-K76 IonicContact OE2-NZ 2.67Å; E61-K76 PolarHBondContact OE2-NZ 3.35Å; Q74-K76 PolarHBondContact O-N 3.29Å
77W54.3Low56.3Low92 Ų92106.6 Ų106.635%0.34853%0.533SS..  trans-134.4148.5173.4-54.493.2000108.7K75 R80 T87 L88 C89 K90K75-W77 HydrophobicContact CB-CZ2 4.01Å; K75-W77 HydrophobicContact CD-CH2 4.26Å; K75-W77 HydrophobicContact CD-CZ2 4.17Å; K75-W77 PolarHBondContact O-NE1 3.04Å; K75-W77 VanDerWaalsContact O-NE1 3.16Å; W77-R80 VanDerWaalsContact CB-NH2 3.3Å; W77-T87 PolarHBondContact NE1-O 3.35Å; W77-L88 WeakPolarHBondContact CZ2-O 3.24Å; W77-C89 VanDerWaalsContact CZ2-CA 3.42Å; W77-K90 HydrophobicContact CE3-CB 4.24Å; W77-K90 HydrophobicContact CZ3-CB 4.41Å
78P56.9Low57.9Low56 Ų56102.3 Ų102.336%0.36451%0.514SS..  trans-61159.1178.125.5-35.3000112R80P78-R80 PolarHBondContact O-NH1 3.3Å
79Y55Low59.5Low201 Ų201101 Ų10179%0.78850%0.496SS*.  trans-45.3140.1-177.7177.2-108000112.6
80R68.1Low61.4Low34 Ų3497.3 Ų97.313%0.12848%0.479CS..  trans-120.4122.2-177.4-54.2-156.2-155.3-49.26.1110.8W77 P78 R82 C86 C89W77-R80 VanDerWaalsContact CB-NH2 3.3Å; P78-R80 PolarHBondContact O-NH1 3.3Å; R80-R82 PolarHBondContact O-N 3.39Å; R80-C86 PolarHBondContact NH2-O 2.97Å; R80-C89 PolarHBondContact NH2-O 3.38Å
81S53.9Low63.7Low89 Ų8997.1 Ų97.162%0.62247%0.467SS*.SBendtrans-72.819-179.356.50000115.6
82R75.6Confident66Low117 Ų11791.6 Ų91.644%0.44243%0.434SS..SBendtrans-142.7139.1-176.1-52.7-70173.3152.82.3110.1R80 L84 C85 Q94R80-R82 PolarHBondContact O-N 3.39Å; R82-L84 PolarHBondContact O-N 3.22Å; R82-C85 PolarHBondContact O-SG 2.88Å; R82-Q94 HydrophobicContact CB-CG 4.29Å
83S73.9Confident68.1Low95 Ų9581.8 Ų81.866%0.66440%0.4SS*.SBendtrans-69.3-21.2-16747.70000116.6
84L80.8Confident69.8Low6 Ų677.8 Ų77.83%0.03138%0.381CS..EExtended strand (participates in β ladder)trans-110.688.9-178.9-51.5179000110.1R82 S92 S93 L96 F99 L116 I125R82-L84 PolarHBondContact O-N 3.22Å; L84-S92 CarbonylContact O-C 3.56Å; L84-S92 VanDerWaalsContact O-CA 3.29Å; L84-S92 WeakPolarHBondContact O-CA 3.48Å; L84-S93 WeakPolarHBondContact CA-O 3.42Å; L84-S93 VanDerWaalsContact CB-O 3.26Å; L84-S93 WeakPolarHBondContact CB-O 3.28Å; L84-S93 PolarHBondContact N-O 3.21Å; L84-S93 PolarHBondContact O-N 2.67Å; L84-L96 VanDerWaalsContact CD1-CA 3.46Å; L84-L96 HydrophobicContact CD1-CB 3.83Å; L84-L96 HydrophobicContact CD1-CD1 4.11Å; L84-F99 HydrophobicContact CB-CB 4.24Å; L84-F99 HydrophobicContact CB-CD2 4.04Å; L84-F99 HydrophobicContact CB-CG 4.16Å; L84-F99 HydrophobicContact CD1-CB 4.33Å; L84-L116 HydrophobicContact CB-CD1 4.28Å; L84-L116 HydrophobicContact CD2-CD1 4.05Å; L84-I125 HydrophobicContact CD2-CB 4.22Å; L84-I125 HydrophobicContact CD2-CD1 4.21Å; L84-I125 HydrophobicContact CD2-CG2 3.73Å
85C80.8Confident71.3Confident53 Ų5377.2 Ų77.236%0.35838%0.381SS..EExtended strand (participates in β ladder)trans-87.9136.3-176.3-62.90000112.1R82 F99R82-C85 PolarHBondContact O-SG 2.88Å; C85-F99 WeakPolarHBondContact O-CE2 3.34Å
86C81.6Confident72.9Confident1 Ų171.2 Ų71.21%0.00736%0.357CS..  trans-79.6131.4165.3-167.30000109.6R80 Y91 F99 H102 H107R80-C86 PolarHBondContact NH2-O 2.97Å; C86-Y91 WeakPolarHBondContact CB-O 3.36Å; C86-Y91 PolarHBondContact N-O 2.94Å; C86-F99 HydrophobicContact CB-CE2 4.27Å; C86-H102 PolarHBondContact SG-NE2 3.45Å; C86-H102 VanDerWaalsContact SG-NE2 3.36Å; C86-H107 VanDerWaalsContact SG-CD2 3.58Å
87T74.8Confident74.4Confident58 Ų5873.4 Ų73.436%0.35636%0.362SS..SBendtrans-74.2-28.917547.80000111.9W77 C114W77-T87 PolarHBondContact NE1-O 3.35Å; T87-C114 PolarHBondContact OG1-SG 3.1Å
88L74.9Confident75.8Confident55 Ų5572.4 Ų72.429%0.28836%0.364SS..SBendtrans-97.1-6.5-174.5-62.7-177.9000115.6W77 H107 V110 C114W77-L88 WeakPolarHBondContact CZ2-O 3.24Å; L88-H107 VanDerWaalsContact CB-CE1 3.47Å; L88-H107 WeakPolarHBondContact CB-CE1 3.4Å; L88-V110 HydrophobicContact CD1-CB 4.04Å; L88-V110 HydrophobicContact CD1-CG2 3.33Å; L88-C114 WeakPolarHBondContact CD1-SG 3.48Å; L88-C114 VanDerWaalsContact CG-SG 3.52Å
89C78.5Confident77.2Confident30 Ų3069.9 Ų69.920%0.20335%0.347CS..SBendtrans-157.6169.9171.273.70000112.8W77 R80 Y91 H102 H107W77-C89 VanDerWaalsContact CZ2-CA 3.42Å; R80-C89 PolarHBondContact NH2-O 3.38Å; C89-Y91 PolarHBondContact O-N 3.49Å; C89-Y91 VanDerWaalsContact SG-CB 3.54Å; C89-H102 PolarHBondContact SG-CE1 2.99Å; C89-H102 PolarHBondContact SG-NE2 2.96Å; C89-H102 VanDerWaalsContact SG-NE2 3.37Å; C89-H107 PolarHBondContact SG-NE2 2.77Å
90K78.3Confident78.6Confident130 Ų13066 Ų6657%0.56533%0.331SS*.SBendtrans-61-2.9179.9-161.2173179.4177.70114.5W77W77-K90 HydrophobicContact CE3-CB 4.24Å; W77-K90 HydrophobicContact CZ3-CB 4.41Å
91Y79.9Confident79.4Confident80 Ų8065.5 Ų65.531%0.31433%0.333SS..  trans-65.1140.8179.7-172.3-91.8000113C86 C89 H102C86-Y91 WeakPolarHBondContact CB-O 3.36Å; C86-Y91 PolarHBondContact N-O 2.94Å; C89-Y91 PolarHBondContact O-N 3.49Å; C89-Y91 VanDerWaalsContact SG-CB 3.54Å; Y91-H102 HydrophobicContact CD1-CB 3.79Å; Y91-H102 AromaticContact CD1-CD2 3.31Å; Y91-H102 WeakPolarHBondContact CD1-CD2 3.29Å; Y91-H102 AromaticContact CD1-CG 3.35Å; Y91-H102 AromaticContact CD1-ND1 3.95Å; Y91-H102 AromaticContact CD1-NE2 3.91Å; Y91-H102 AromaticContact CD2-ND1 3.91Å; Y91-H102 HydrophobicContact CE1-CB 3.52Å; Y91-H102 AromaticContact CE1-CD2 3.96Å; Y91-H102 AromaticContact CE1-CG 3.67Å; Y91-H102 HydrophobicContact CE2-CB 4.28Å; Y91-H102 HydrophobicContact CG-CB 4.28Å; Y91-H102 AromaticContact CG-CD2 3.69Å; Y91-H102 AromaticContact CG-CE1 3.81Å; Y91-H102 AromaticContact CG-CG 3.56Å; Y91-H102 AromaticContact CG-ND1 3.64Å; Y91-H102 AromaticContact CG-NE2 3.86Å
92S84.1Confident81Confident32 Ų3262.1 Ų62.122%0.22431%0.308CS..EExtended strand (participates in β ladder)trans-148.2159.5167.962.20000111.8L84L84-S92 CarbonylContact O-C 3.56Å; L84-S92 VanDerWaalsContact O-CA 3.29Å; L84-S92 WeakPolarHBondContact O-CA 3.48Å
93S82.1Confident81.5Confident17 Ų1756.7 Ų56.712%0.11929%0.287CS..EExtended strand (participates in β ladder)trans-149.6167.3175.6-155.60000111.3L84 N95L84-S93 WeakPolarHBondContact CA-O 3.42Å; L84-S93 VanDerWaalsContact CB-O 3.26Å; L84-S93 WeakPolarHBondContact CB-O 3.28Å; L84-S93 PolarHBondContact N-O 3.21Å; L84-S93 PolarHBondContact O-N 2.67Å; S93-N95 PolarHBondContact OG-N 3.42Å
94Q81.1Confident81.9Confident117 Ų11754.9 Ų54.955%0.54727%0.274SS..SBendtrans-97.7-16163.7-78.1155.5-29.900111.6R82R82-Q94 HydrophobicContact CB-CG 4.29Å
95N81.9Confident81.9Confident82 Ų8264.1 Ų64.144%0.43931%0.309SS..  trans-102.6120.6-177.4-175.1-23.4000111S93 Y97 N98 F99S93-N95 PolarHBondContact OG-N 3.42Å; N95-Y97 VanDerWaalsContact C-N 3.25Å; N95-Y97 PolarHBondContact O-N 2.95Å; N95-Y97 VanDerWaalsContact OD1-CB 3.32Å; N95-Y97 WeakPolarHBondContact OD1-CB 3.47Å; N95-Y97 PolarHBondContact OD1-N 3.09Å; N95-N98 HydrophobicContact CB-CB 4.25Å; N95-N98 PolarHBondContact O-N 3.27Å; N95-N98 VanDerWaalsContact O-N 3.14Å; N95-F99 PolarHBondContact O-N 3.43Å
96L81.9Confident81.8Confident27 Ų2765 Ų6514%0.14132%0.315CS..Hα-helixtrans-62.2-28.7-179.5-175.962.5000113.4L84 F99 R100 L116 P118 I125L84-L96 VanDerWaalsContact CD1-CA 3.46Å; L84-L96 HydrophobicContact CD1-CB 3.83Å; L84-L96 HydrophobicContact CD1-CD1 4.11Å; L96-F99 HydrophobicContact CD1-CD1 4.28Å; L96-R100 HydrophobicContact CD1-CG 4.4Å; L96-R100 HydrophobicContact CG-CG 4.47Å; L96-R100 WeakPolarHBondContact O-CB 3.23Å; L96-R100 WeakPolarHBondContact O-CG 3.41Å; L96-R100 PolarHBondContact O-N 3.37Å; L96-L116 HydrophobicContact CD1-CB 3.97Å; L96-P118 HydrophobicContact CD2-CG 4.31Å; L96-I125 HydrophobicContact CD1-CG2 4.32Å
97Y83.9Confident82Confident169 Ų16965.5 Ų65.566%0.66332%0.317SS*.Hα-helixtrans-67.4-45.5173.3-177.5-100.2000111.6N95 F99 R100 S101N95-Y97 VanDerWaalsContact C-N 3.25Å; N95-Y97 PolarHBondContact O-N 2.95Å; N95-Y97 VanDerWaalsContact OD1-CB 3.32Å; N95-Y97 WeakPolarHBondContact OD1-CB 3.47Å; N95-Y97 PolarHBondContact OD1-N 3.09Å; Y97-F99 VanDerWaalsContact C-N 3.34Å; Y97-F99 PolarHBondContact O-N 3.09Å; Y97-R100 PolarHBondContact O-N 2.95Å; Y97-S101 VanDerWaalsContact O-CB 3.28Å; Y97-S101 WeakPolarHBondContact O-CB 3.44Å; Y97-S101 PolarHBondContact O-N 3.09Å
98N84.2Confident81.9Confident72 Ų7265.6 Ų65.639%0.38532%0.324SS..Hα-helixtrans-64.1-41.6176.6-69.7-12.4000111N95 S101 H102N95-N98 HydrophobicContact CB-CB 4.25Å; N95-N98 PolarHBondContact O-N 3.27Å; N95-N98 VanDerWaalsContact O-N 3.14Å; N98-S101 PolarHBondContact O-N 2.72Å; N98-H102 WeakPolarHBondContact O-CB 3.46Å; N98-H102 PolarHBondContact O-N 3.11Å
99F85.3Confident81.8Confident3 Ų371.8 Ų71.81%0.01335%0.345CS..Hα-helixtrans-60-48.7172.7-179.7-92.5000112.6L84 C85 C86 N95 L96 Y97 S101 H102 V103 C114 L116L84-F99 HydrophobicContact CB-CB 4.24Å; L84-F99 HydrophobicContact CB-CD2 4.04Å; L84-F99 HydrophobicContact CB-CG 4.16Å; L84-F99 HydrophobicContact CD1-CB 4.33Å; C85-F99 WeakPolarHBondContact O-CE2 3.34Å; C86-F99 HydrophobicContact CB-CE2 4.27Å; N95-F99 PolarHBondContact O-N 3.43Å; L96-F99 HydrophobicContact CD1-CD1 4.28Å; Y97-F99 VanDerWaalsContact C-N 3.34Å; Y97-F99 PolarHBondContact O-N 3.09Å; F99-S101 VanDerWaalsContact C-N 3.34Å; F99-S101 PolarHBondContact O-N 2.59Å; F99-H102 WeakPolarHBondContact O-CB 3.49Å; F99-H102 PolarHBondContact O-N 3.25Å; F99-V103 HydrophobicContact CD1-CG2 4.26Å; F99-V103 HydrophobicContact CE1-CG2 3.72Å; F99-V103 HydrophobicContact CE2-CG2 4.21Å; F99-V103 HydrophobicContact CZ-CG2 3.7Å; F99-V103 WeakPolarHBondContact O-CG2 3.46Å; F99-V103 PolarHBondContact O-N 3.08Å; F99-C114 WeakPolarHBondContact CE1-O 3.45Å; F99-C114 WeakPolarHBondContact CZ-O 3.44Å; F99-L116 HydrophobicContact CD1-CB 4.14Å; F99-L116 HydrophobicContact CD1-CD1 3.99Å; F99-L116 HydrophobicContact CD1-CG 4.2Å; F99-L116 HydrophobicContact CD2-CD1 4.47Å; F99-L116 HydrophobicContact CE1-CB 3.74Å; F99-L116 HydrophobicContact CE1-CD1 3.53Å; F99-L116 HydrophobicContact CE1-CG 3.45Å; F99-L116 VanDerWaalsContact CE1-CG 3.45Å; F99-L116 HydrophobicContact CE2-CD1 4.06Å; F99-L116 HydrophobicContact CG-CD1 4.44Å; F99-L116 HydrophobicContact CZ-CD1 3.56Å; F99-L116 HydrophobicContact CZ-CG 3.74Å
100R86.1Confident81.6Confident119 Ų11971.8 Ų71.845%0.44934%0.344SS..Hα-helixtrans-61.3-40.7176.7-76.3169.7175.3-179.6-2.6112.4L96 Y97 V103 S104 L116L96-R100 HydrophobicContact CD1-CG 4.4Å; L96-R100 HydrophobicContact CG-CG 4.47Å; L96-R100 WeakPolarHBondContact O-CB 3.23Å; L96-R100 WeakPolarHBondContact O-CG 3.41Å; L96-R100 PolarHBondContact O-N 3.37Å; Y97-R100 PolarHBondContact O-N 2.95Å; R100-V103 PolarHBondContact O-N 3.27Å; R100-S104 WeakPolarHBondContact O-CB 3.37Å; R100-S104 PolarHBondContact O-N 3.16Å; R100-S104 PolarHBondContact O-OG 3.38Å; R100-L116 PolarHBondContact NH2-O 3.15Å
101S84.3Confident81.3Confident24 Ų2469.8 Ų69.817%0.16834%0.336CS..Hα-helixtrans-66.2-38.2175.8-172.60000112.2Y97 N98 F99 S104 R105Y97-S101 VanDerWaalsContact O-CB 3.28Å; Y97-S101 WeakPolarHBondContact O-CB 3.44Å; Y97-S101 PolarHBondContact O-N 3.09Å; N98-S101 PolarHBondContact O-N 2.72Å; F99-S101 VanDerWaalsContact C-N 3.34Å; F99-S101 PolarHBondContact O-N 2.59Å; S101-S104 PolarHBondContact O-OG 3.09Å; S101-R105 VanDerWaalsContact O-CB 3.3Å; S101-R105 WeakPolarHBondContact O-CB 3.32Å; S101-R105 WeakPolarHBondContact O-CD 3.45Å; S101-R105 WeakPolarHBondContact O-CG 3.45Å; S101-R105 PolarHBondContact O-N 3.29Å; S101-R105 VanDerWaalsContact O-N 3.14Å; S101-R105 PolarHBondContact OG-NE 3.29Å
102H87.5Confident80.9Confident18 Ų1869 Ų698%0.08334%0.342CS..Hα-helixtrans-63.6-50.2171162.667000111.4C86 C89 Y91 N98 F99 S104 R105 C106 H107C86-H102 PolarHBondContact SG-NE2 3.45Å; C86-H102 VanDerWaalsContact SG-NE2 3.36Å; C89-H102 PolarHBondContact SG-CE1 2.99Å; C89-H102 PolarHBondContact SG-NE2 2.96Å; C89-H102 VanDerWaalsContact SG-NE2 3.37Å; Y91-H102 HydrophobicContact CD1-CB 3.79Å; Y91-H102 AromaticContact CD1-CD2 3.31Å; Y91-H102 WeakPolarHBondContact CD1-CD2 3.29Å; Y91-H102 AromaticContact CD1-CG 3.35Å; Y91-H102 AromaticContact CD1-ND1 3.95Å; Y91-H102 AromaticContact CD1-NE2 3.91Å; Y91-H102 AromaticContact CD2-ND1 3.91Å; Y91-H102 HydrophobicContact CE1-CB 3.52Å; Y91-H102 AromaticContact CE1-CD2 3.96Å; Y91-H102 AromaticContact CE1-CG 3.67Å; Y91-H102 HydrophobicContact CE2-CB 4.28Å; Y91-H102 HydrophobicContact CG-CB 4.28Å; Y91-H102 AromaticContact CG-CD2 3.69Å; Y91-H102 AromaticContact CG-CE1 3.81Å; Y91-H102 AromaticContact CG-CG 3.56Å; Y91-H102 AromaticContact CG-ND1 3.64Å; Y91-H102 AromaticContact CG-NE2 3.86Å; N98-H102 WeakPolarHBondContact O-CB 3.46Å; N98-H102 PolarHBondContact O-N 3.11Å; F99-H102 WeakPolarHBondContact O-CB 3.49Å; F99-H102 PolarHBondContact O-N 3.25Å; H102-S104 PolarHBondContact O-N 3.36Å; H102-R105 PolarHBondContact O-N 3.03Å; H102-C106 PolarHBondContact ND1-SG 2.78Å; H102-C106 VanDerWaalsContact ND1-SG 3.45Å; H102-C106 WeakPolarHBondContact O-CB 3.44Å; H102-C106 PolarHBondContact O-N 3.44Å; H102-H107 AromaticContact CE1-CD2 3.74Å; H102-H107 AromaticContact CE1-NE2 3.74Å; H102-H107 AromaticContact NE2-CD2 3.37Å; H102-H107 PolarHBondContact NE2-CD2 2.82Å; H102-H107 AromaticContact NE2-NE2 3.55Å
103V85.9Confident80.2Confident3 Ų375.1 Ų75.12%0.01836%0.362CS..Hα-helixtrans-61.6-42.2-179.6173.20000111.4F99 R100 R105 H107 A108 Q111 C114F99-V103 HydrophobicContact CD1-CG2 4.26Å; F99-V103 HydrophobicContact CE1-CG2 3.72Å; F99-V103 HydrophobicContact CE2-CG2 4.21Å; F99-V103 HydrophobicContact CZ-CG2 3.7Å; F99-V103 WeakPolarHBondContact O-CG2 3.46Å; F99-V103 PolarHBondContact O-N 3.08Å; R100-V103 PolarHBondContact O-N 3.27Å; V103-R105 VanDerWaalsContact C-N 3.31Å; V103-R105 PolarHBondContact O-N 3.05Å; V103-H107 HydrophobicContact CG1-CB 4.34Å; V103-H107 CarbonylContact O-C 3.6Å; V103-H107 VanDerWaalsContact O-CA 3.25Å; V103-H107 WeakPolarHBondContact O-CA 3.49Å; V103-H107 WeakPolarHBondContact O-CB 3.39Å; V103-H107 PolarHBondContact O-N 2.92Å; V103-A108 PolarHBondContact O-N 3.3Å; V103-A108 VanDerWaalsContact O-N 3.14Å; V103-Q111 HydrophobicContact CG1-CB 3.94Å; V103-Q111 HydrophobicContact CG1-CG 3.77Å; V103-C114 HydrophobicContact CB-CB 4.38Å; V103-C114 HydrophobicContact CG1-CB 3.72Å; V103-C114 HydrophobicContact CG2-CB 3.65Å
104S81.6Confident79.7Confident56 Ų5674.5 Ų74.539%0.39236%0.357SS..Hα-helixtrans-72.6-18.4178.666.70000114.4R100 S101 H102 A108R100-S104 WeakPolarHBondContact O-CB 3.37Å; R100-S104 PolarHBondContact O-N 3.16Å; R100-S104 PolarHBondContact O-OG 3.38Å; S101-S104 PolarHBondContact O-OG 3.09Å; H102-S104 PolarHBondContact O-N 3.36Å; S104-A108 WeakPolarHBondContact O-CB 3.35Å
105R81.4Confident79.6Confident200 Ų20070.2 Ų70.276%0.75534%0.342SS*.Hα-helixtrans-95.9-40.7177.1-69.7171.5-177.2-165.50.1113.6S101 H102 V103S101-R105 VanDerWaalsContact O-CB 3.3Å; S101-R105 WeakPolarHBondContact O-CB 3.32Å; S101-R105 WeakPolarHBondContact O-CD 3.45Å; S101-R105 WeakPolarHBondContact O-CG 3.45Å; S101-R105 PolarHBondContact O-N 3.29Å; S101-R105 VanDerWaalsContact O-N 3.14Å; S101-R105 PolarHBondContact OG-NE 3.29Å; H102-R105 PolarHBondContact O-N 3.03Å; V103-R105 VanDerWaalsContact C-N 3.31Å; V103-R105 PolarHBondContact O-N 3.05Å
106C79.3Confident79.7Confident71 Ų7167.9 Ų67.948%0.4833%0.329SS..Hα-helixtrans-98.9-24.4-174.3-60.40000113.3H102H102-C106 PolarHBondContact ND1-SG 2.78Å; H102-C106 VanDerWaalsContact ND1-SG 3.45Å; H102-C106 WeakPolarHBondContact O-CB 3.44Å; H102-C106 PolarHBondContact O-N 3.44Å
107H84.4Confident79.8Confident13 Ų1367.6 Ų67.66%0.0633%0.331CS..SBendtrans-134.723.9-168.9-63.4-63.4000113C86 L88 C89 H102 V103 Y109 V110 Q111C86-H107 VanDerWaalsContact SG-CD2 3.58Å; L88-H107 VanDerWaalsContact CB-CE1 3.47Å; L88-H107 WeakPolarHBondContact CB-CE1 3.4Å; C89-H107 PolarHBondContact SG-NE2 2.77Å; H102-H107 AromaticContact CE1-CD2 3.74Å; H102-H107 AromaticContact CE1-NE2 3.74Å; H102-H107 AromaticContact NE2-CD2 3.37Å; H102-H107 PolarHBondContact NE2-CD2 2.82Å; H102-H107 AromaticContact NE2-NE2 3.55Å; V103-H107 HydrophobicContact CG1-CB 4.34Å; V103-H107 CarbonylContact O-C 3.6Å; V103-H107 VanDerWaalsContact O-CA 3.25Å; V103-H107 WeakPolarHBondContact O-CA 3.49Å; V103-H107 WeakPolarHBondContact O-CB 3.39Å; V103-H107 PolarHBondContact O-N 2.92Å; H107-Y109 VanDerWaalsContact C-N 3.26Å; H107-Y109 PolarHBondContact O-N 3.31Å; H107-Y109 VanDerWaalsContact O-N 3.12Å; H107-V110 HydrophobicContact CB-CG2 4.06Å; H107-V110 CarbonylContact O-C 3.57Å; H107-V110 VanDerWaalsContact O-C 3.25Å; H107-V110 WeakPolarHBondContact O-CA 3.46Å; H107-V110 WeakPolarHBondContact O-CG2 3.47Å; H107-V110 PolarHBondContact O-N 3.28Å; H107-Q111 PolarHBondContact O-N 3.47Å
108A73.9Confident79.9Confident60 Ų6062.5 Ų62.550%0.49632%0.318SS..G310 helixtrans-48.9-43.6-175.100000113.9V103 S104 V110 Q111V103-A108 PolarHBondContact O-N 3.3Å; V103-A108 VanDerWaalsContact O-N 3.14Å; S104-A108 WeakPolarHBondContact O-CB 3.35Å; A108-V110 PolarHBondContact O-N 3.19Å; A108-Q111 PolarHBondContact O-N 2.94Å
109Y72.2Confident80Confident185 Ų18559.4 Ų59.473%0.72530%0.302SS*.G310 helixtrans-65.8-14.7179.757.8-81.8000114.3H107H107-Y109 VanDerWaalsContact C-N 3.26Å; H107-Y109 PolarHBondContact O-N 3.31Å; H107-Y109 VanDerWaalsContact O-N 3.12Å
110V73.6Confident79.8Confident30 Ų3063.8 Ų63.818%0.18233%0.333CS..G310 helixtrans-135.723.2-179.1-770000111.7L88 H107 A108 S112 Y113L88-V110 HydrophobicContact CD1-CB 4.04Å; L88-V110 HydrophobicContact CD1-CG2 3.33Å; H107-V110 HydrophobicContact CB-CG2 4.06Å; H107-V110 CarbonylContact O-C 3.57Å; H107-V110 VanDerWaalsContact O-C 3.25Å; H107-V110 WeakPolarHBondContact O-CA 3.46Å; H107-V110 WeakPolarHBondContact O-CG2 3.47Å; H107-V110 PolarHBondContact O-N 3.28Å; A108-V110 PolarHBondContact O-N 3.19Å; V110-S112 PolarHBondContact O-N 3.12Å; V110-Y113 HydrophobicContact CB-CD2 4.01Å; V110-Y113 HydrophobicContact CG1-CD2 4.14Å; V110-Y113 HydrophobicContact CG1-CE2 4.45Å; V110-Y113 PolarHBondContact O-N 2.78Å
111Q73.1Confident79.4Confident88 Ų8863.7 Ų63.741%0.41134%0.338SS..Hα-helixtrans-56.5-29-178.7171.4166.60.600112.5V103 H107 A108 Y113 C114 A115V103-Q111 HydrophobicContact CG1-CB 3.94Å; V103-Q111 HydrophobicContact CG1-CG 3.77Å; H107-Q111 PolarHBondContact O-N 3.47Å; A108-Q111 PolarHBondContact O-N 2.94Å; Q111-Y113 PolarHBondContact O-N 2.85Å; Q111-C114 PolarHBondContact O-N 3.41Å; Q111-A115 VanDerWaalsContact O-CB 3.26Å; Q111-A115 WeakPolarHBondContact O-CB 3.47Å; Q111-A115 PolarHBondContact O-N 3.27Å
112S71.3Confident79.4Confident62 Ų6265.1 Ų65.143%0.43435%0.347SS..Hα-helixtrans-66.4-13.3174.651.60000115.2V110 H127V110-S112 PolarHBondContact O-N 3.12Å; S112-H127 PolarHBondContact O-NE2 3Å
113Y68.9Low79Confident162 Ų16272.4 Ų72.464%0.63539%0.386SS*.Hα-helixtrans-99.1-30.3174.8-64.7-87000112.5V110 Q111V110-Y113 HydrophobicContact CB-CD2 4.01Å; V110-Y113 HydrophobicContact CG1-CD2 4.14Å; V110-Y113 HydrophobicContact CG1-CE2 4.45Å; V110-Y113 PolarHBondContact O-N 2.78Å; Q111-Y113 PolarHBondContact O-N 2.85Å
114C71.6Confident78.8Confident4 Ų476 Ų763%0.02740%0.401CS..Hα-helixtrans-96.6-4.4177.8-62.90000114.1T87 L88 F99 V103 Q111 L116T87-C114 PolarHBondContact OG1-SG 3.1Å; L88-C114 WeakPolarHBondContact CD1-SG 3.48Å; L88-C114 VanDerWaalsContact CG-SG 3.52Å; F99-C114 WeakPolarHBondContact CE1-O 3.45Å; F99-C114 WeakPolarHBondContact CZ-O 3.44Å; V103-C114 HydrophobicContact CB-CB 4.38Å; V103-C114 HydrophobicContact CG1-CB 3.72Å; V103-C114 HydrophobicContact CG2-CB 3.65Å; Q111-C114 PolarHBondContact O-N 3.41Å; C114-L116 PolarHBondContact O-N 3.08Å
115A79.5Confident78.8Confident27 Ų2776.6 Ų76.622%0.22340%0.399CS..  trans-62.1125.5-175.500000111.5Q111 H127 P128Q111-A115 VanDerWaalsContact O-CB 3.26Å; Q111-A115 WeakPolarHBondContact O-CB 3.47Å; Q111-A115 PolarHBondContact O-N 3.27Å; A115-H127 WeakPolarHBondContact O-CA 3.48Å; A115-H127 PolarHBondContact O-CD2 2.95Å; A115-H127 VanDerWaalsContact O-CD2 3.24Å; A115-P128 HydrophobicContact CB-CG 4.43Å; A115-P128 WeakPolarHBondContact O-CD 3.44Å
116L84.6Confident78.9Confident33 Ų3367.6 Ų67.617%0.17337%0.368CS..  trans-110.5140.2169.6-63.9179.6000110.8L84 L96 F99 R100 C114 I125 A126L84-L116 HydrophobicContact CB-CD1 4.28Å; L84-L116 HydrophobicContact CD2-CD1 4.05Å; L96-L116 HydrophobicContact CD1-CB 3.97Å; F99-L116 HydrophobicContact CD1-CB 4.14Å; F99-L116 HydrophobicContact CD1-CD1 3.99Å; F99-L116 HydrophobicContact CD1-CG 4.2Å; F99-L116 HydrophobicContact CD2-CD1 4.47Å; F99-L116 HydrophobicContact CE1-CB 3.74Å; F99-L116 HydrophobicContact CE1-CD1 3.53Å; F99-L116 HydrophobicContact CE1-CG 3.45Å; F99-L116 VanDerWaalsContact CE1-CG 3.45Å; F99-L116 HydrophobicContact CE2-CD1 4.06Å; F99-L116 HydrophobicContact CG-CD1 4.44Å; F99-L116 HydrophobicContact CZ-CD1 3.56Å; F99-L116 HydrophobicContact CZ-CG 3.74Å; R100-L116 PolarHBondContact NH2-O 3.15Å; C114-L116 PolarHBondContact O-N 3.08Å; L116-I125 HydrophobicContact CB-CG2 4.14Å; L116-A126 WeakPolarHBondContact CA-O 3.25Å; L116-A126 VanDerWaalsContact CD2-C 3.46Å
117A82.5Confident79.1Confident21 Ų2166.4 Ų66.417%0.17436%0.355CS..EExtended strand (participates in β ladder)trans-130.1146.7175.400000110I125 A126 P128 V131A117-I125 WeakPolarHBondContact O-CA 3.19Å; A117-A126 PolarHBondContact N-O 3.36Å; A117-A126 PolarHBondContact O-N 3.01Å; A117-A126 VanDerWaalsContact O-O 3.13Å; A117-P128 HydrophobicContact CB-CG 4.07Å; A117-V131 HydrophobicContact CB-CG2 4.34Å; A117-V131 VanDerWaalsContact O-CG2 3.32Å; A117-V131 WeakPolarHBondContact O-CG2 3.49Å
118P85.9Confident78.9Confident61 Ų6167.1 Ų67.140%0.39636%0.361SS..EExtended strand (participates in β ladder)trans-79155.8167.835.9-32.3000109.9L96 F124 I125L96-P118 HydrophobicContact CD2-CG 4.31Å; P118-F124 CarbonylContact C-O 3.58Å; P118-F124 WeakPolarHBondContact CA-O 3.44Å; P118-I125 HydrophobicContact CB-CG1 4.16Å
119C86.3Confident79.3Confident8 Ų872.2 Ų72.25%0.05437%0.372CS..  trans-64151.8157.5-174.20000109.8Q121 F124 V131 H134 H139C119-Q121 VanDerWaalsContact C-N 3.35Å; C119-Q121 PolarHBondContact SG-N 3.02Å; C119-Q121 VanDerWaalsContact SG-N 3.39Å; C119-F124 HydrophobicContact CB-CB 4.25Å; C119-F124 PolarHBondContact N-O 3.37Å; C119-V131 HydrophobicContact CB-CG1 4.45Å; C119-H134 WeakPolarHBondContact CB-NE2 3.12Å; C119-H134 VanDerWaalsContact SG-CD2 3.53Å; C119-H134 PolarHBondContact SG-NE2 2.85Å; C119-H139 PolarHBondContact SG-CD2 3.08Å
120S82.5Confident79.7Confident95 Ų9567.7 Ų67.766%0.66436%0.359SS*.SBendtrans-88.6-0.7174.768.90000114M135S120-M135 VanDerWaalsContact OG-CE 3.26Å; S120-M135 WeakPolarHBondContact OG-CE 3.31Å
121Q76.4Confident80.1Confident117 Ų11766.6 Ų66.655%0.54735%0.353SS..SBendtrans-129.2-9.2-176.1-63.6-169.331.800114.2C119 H139C119-Q121 VanDerWaalsContact C-N 3.35Å; C119-Q121 PolarHBondContact SG-N 3.02Å; C119-Q121 VanDerWaalsContact SG-N 3.39Å; Q121-H139 VanDerWaalsContact CB-CE1 3.44Å; Q121-H139 WeakPolarHBondContact CB-CE1 3.47Å; Q121-H139 WeakPolarHBondContact CB-ND1 3.46Å; Q121-H139 PolarHBondContact OE1-ND1 3.24Å
122C84.3Confident80.4Confident53 Ų5366.7 Ų66.736%0.35835%0.352SS..SBendtrans-154.3179.2172.477.20000112.2F124 H134C122-F124 PolarHBondContact O-N 3.26Å; C122-H134 PolarHBondContact SG-CE1 3.34Å; C122-H134 PolarHBondContact SG-NE2 2.87Å
123L80.7Confident80.9Confident172 Ų17270.4 Ų70.490%0.90136%0.36SS*.SBendtrans-74.42.4-176-60.8178.2000115.2I125L123-I125 PolarHBondContact O-N 3.17Å
124F81.9Confident81.5Confident78 Ų7863.7 Ų63.734%0.34234%0.335SS..  trans-65.2129.7-179.7-176.9-108.2000111.8P118 C119 C122 A126 I130 V131 H134P118-F124 CarbonylContact C-O 3.58Å; P118-F124 WeakPolarHBondContact CA-O 3.44Å; C119-F124 HydrophobicContact CB-CB 4.25Å; C119-F124 PolarHBondContact N-O 3.37Å; C122-F124 PolarHBondContact O-N 3.26Å; F124-A126 HydrophobicContact CD1-CB 4.26Å; F124-A126 HydrophobicContact CE1-CB 3.45Å; F124-A126 VanDerWaalsContact CE1-CB 3.45Å; F124-A126 HydrophobicContact CE2-CB 4.4Å; F124-A126 HydrophobicContact CZ-CB 3.53Å; F124-I130 HydrophobicContact CE1-CG2 4.07Å; F124-I130 HydrophobicContact CZ-CG2 3.86Å; F124-V131 HydrophobicContact CE1-CG2 4.46Å; F124-H134 HydrophobicContact CD1-CB 3.93Å; F124-H134 AromaticContact CD1-CD2 3.49Å; F124-H134 VanDerWaalsContact CD1-CD2 3.49Å; F124-H134 WeakPolarHBondContact CD1-CD2 3.38Å; F124-H134 AromaticContact CD1-CG 3.49Å; F124-H134 VanDerWaalsContact CD1-CG 3.49Å; F124-H134 AromaticContact CD1-ND1 3.9Å; F124-H134 AromaticContact CD1-NE2 3.9Å; F124-H134 HydrophobicContact CE1-CB 3.72Å; F124-H134 AromaticContact CE1-CG 3.8Å
125I81.6Confident81.9Confident68 Ų6866.6 Ų66.635%0.34935%0.349SS..EExtended strand (participates in β ladder)trans-127.8119.8177.6-56.5175.9000109L84 L96 L116 A117 P118 L123L84-I125 HydrophobicContact CD2-CB 4.22Å; L84-I125 HydrophobicContact CD2-CD1 4.21Å; L84-I125 HydrophobicContact CD2-CG2 3.73Å; L96-I125 HydrophobicContact CD1-CG2 4.32Å; L116-I125 HydrophobicContact CB-CG2 4.14Å; A117-I125 WeakPolarHBondContact O-CA 3.19Å; P118-I125 HydrophobicContact CB-CG1 4.16Å; L123-I125 PolarHBondContact O-N 3.17Å
126A82.1Confident82Confident12 Ų1270.9 Ų70.910%0.09937%0.367CS..EExtended strand (participates in β ladder)trans-152.5-177.1-178.200000111.9L116 A117 F124 I130 V131L116-A126 WeakPolarHBondContact CA-O 3.25Å; L116-A126 VanDerWaalsContact CD2-C 3.46Å; A117-A126 PolarHBondContact N-O 3.36Å; A117-A126 PolarHBondContact O-N 3.01Å; A117-A126 VanDerWaalsContact O-O 3.13Å; F124-A126 HydrophobicContact CD1-CB 4.26Å; F124-A126 HydrophobicContact CE1-CB 3.45Å; F124-A126 VanDerWaalsContact CE1-CB 3.45Å; F124-A126 HydrophobicContact CE2-CB 4.4Å; F124-A126 HydrophobicContact CZ-CB 3.53Å; A126-I130 HydrophobicContact CB-CB 3.95Å; A126-I130 HydrophobicContact CB-CG2 3.96Å; A126-V131 HydrophobicContact CB-CG2 3.98Å; A126-V131 WeakPolarHBondContact O-CG2 3.36Å
127H82.9Confident81.5Confident46 Ų4676.6 Ų76.621%0.21339%0.391CS..  trans-61.7139171.6-175.9-94.6000110.8S112 A115 K129 I130 V131S112-H127 PolarHBondContact O-NE2 3Å; A115-H127 WeakPolarHBondContact O-CA 3.48Å; A115-H127 PolarHBondContact O-CD2 2.95Å; A115-H127 VanDerWaalsContact O-CD2 3.24Å; H127-K129 PolarHBondContact ND1-N 3.02Å; H127-K129 PolarHBondContact O-N 3.44Å; H127-I130 HydrophobicContact CB-CD1 4.13Å; H127-I130 HydrophobicContact CB-CG1 4.31Å; H127-I130 WeakPolarHBondContact O-CA 3.17Å; H127-I130 WeakPolarHBondContact O-CB 3.44Å; H127-I130 PolarHBondContact O-N 3.1Å; H127-V131 PolarHBondContact O-N 2.66Å
128P80.8Confident81.2Confident28 Ų2882.9 Ų82.918%0.18242%0.415CS..Hα-helixtrans-50-29.9-176.2-32.934.4000116.7A115 A117 K132A115-P128 HydrophobicContact CB-CG 4.43Å; A115-P128 WeakPolarHBondContact O-CD 3.44Å; A117-P128 HydrophobicContact CB-CG 4.07Å; P128-K132 WeakPolarHBondContact O-CB 3.28Å; P128-K132 WeakPolarHBondContact O-CG 3.45Å; P128-K132 PolarHBondContact O-N 2.82Å
129K81.8Confident80.9Confident166 Ų16682 Ų8272%0.72241%0.405SS*.Hα-helixtrans-65.1-41.4172.2-68.1177.9177.1-178.20112.5H127 K133H127-K129 PolarHBondContact ND1-N 3.02Å; H127-K129 PolarHBondContact O-N 3.44Å; K129-K133 PolarHBondContact O-N 3.13Å
130I80.6Confident80.4Confident90 Ų9084.5 Ų84.546%0.46243%0.426SS..Hα-helixtrans-73.2-41.8178.5-53.8174.5000109.4F124 A126 H127 K132 K133 H134F124-I130 HydrophobicContact CE1-CG2 4.07Å; F124-I130 HydrophobicContact CZ-CG2 3.86Å; A126-I130 HydrophobicContact CB-CB 3.95Å; A126-I130 HydrophobicContact CB-CG2 3.96Å; H127-I130 HydrophobicContact CB-CD1 4.13Å; H127-I130 HydrophobicContact CB-CG1 4.31Å; H127-I130 WeakPolarHBondContact O-CA 3.17Å; H127-I130 WeakPolarHBondContact O-CB 3.44Å; H127-I130 PolarHBondContact O-N 3.1Å; I130-K132 VanDerWaalsContact C-N 3.32Å; I130-K132 PolarHBondContact O-N 2.99Å; I130-K133 WeakPolarHBondContact O-CB 3.17Å; I130-K133 PolarHBondContact O-N 3.19Å; I130-K133 VanDerWaalsContact O-N 3.14Å; I130-H134 WeakPolarHBondContact O-CB 3.47Å; I130-H134 PolarHBondContact O-N 2.82Å
131V82.4Confident78.9Confident8 Ų889.6 Ų89.65%0.04844%0.436CS..Hα-helixtrans-59.8-40.7174.6-177.60000111.5A117 C119 F124 A126 H127 H134 M135A117-V131 HydrophobicContact CB-CG2 4.34Å; A117-V131 VanDerWaalsContact O-CG2 3.32Å; A117-V131 WeakPolarHBondContact O-CG2 3.49Å; C119-V131 HydrophobicContact CB-CG1 4.45Å; F124-V131 HydrophobicContact CE1-CG2 4.46Å; A126-V131 HydrophobicContact CB-CG2 3.98Å; A126-V131 WeakPolarHBondContact O-CG2 3.36Å; H127-V131 PolarHBondContact O-N 2.66Å; V131-H134 PolarHBondContact O-N 3.26Å; V131-M135 HydrophobicContact CG1-CG 4.4Å; V131-M135 HydrophobicContact CG1-SD 4.31Å; V131-M135 WeakPolarHBondContact O-CB 3.03Å; V131-M135 WeakPolarHBondContact O-CG 3.33Å; V131-M135 PolarHBondContact O-N 2.78Å
132K80.6Confident76.9Confident89 Ų8991.7 Ų91.739%0.38745%0.451SS..Hα-helixtrans-62.9-41.1174.1-76.1179.5-178.9-176.60112.5P128 I130 L136 S258P128-K132 WeakPolarHBondContact O-CB 3.28Å; P128-K132 WeakPolarHBondContact O-CG 3.45Å; P128-K132 PolarHBondContact O-N 2.82Å; I130-K132 VanDerWaalsContact C-N 3.32Å; I130-K132 PolarHBondContact O-N 2.99Å; K132-L136 PolarHBondContact O-N 3.19Å; K132-L136 VanDerWaalsContact O-N 3.09Å; K132-S258 WeakPolarHBondContact CE-OG 3.22Å; K132-S258 PolarHBondContact NZ-O 3Å; K132-S258 PolarHBondContact NZ-OG 3.36Å
133K80.8Confident74.9Confident140 Ų14094.8 Ų94.861%0.60947%0.47SS*.Hα-helixtrans-62.9-47.7172-77.1-170.3171.4-165.90112.1K129 I130 M135 L136 F137K129-K133 PolarHBondContact O-N 3.13Å; I130-K133 WeakPolarHBondContact O-CB 3.17Å; I130-K133 PolarHBondContact O-N 3.19Å; I130-K133 VanDerWaalsContact O-N 3.14Å; K133-M135 VanDerWaalsContact C-N 3.33Å; K133-M135 PolarHBondContact O-N 3.37Å; K133-L136 WeakPolarHBondContact O-CA 3.36Å; K133-L136 WeakPolarHBondContact O-CB 3.46Å; K133-L136 PolarHBondContact O-N 3.43Å; K133-F137 HydrophobicContact CB-CD2 4.27Å; K133-F137 HydrophobicContact CB-CE2 4.07Å; K133-F137 HydrophobicContact CG-CE2 4.46Å; K133-F137 WeakPolarHBondContact O-CD2 3.42Å; K133-F137 PolarHBondContact O-N 3.35Å
134H82Confident72.7Confident22 Ų2293.3 Ų93.310%0.10247%0.468CS..Hα-helixtrans-60.4-40.6177.6160.981.6000112.1C119 C122 F124 I130 V131 L136 F137 F138 H139C119-H134 WeakPolarHBondContact CB-NE2 3.12Å; C119-H134 VanDerWaalsContact SG-CD2 3.53Å; C119-H134 PolarHBondContact SG-NE2 2.85Å; C122-H134 PolarHBondContact SG-CE1 3.34Å; C122-H134 PolarHBondContact SG-NE2 2.87Å; F124-H134 HydrophobicContact CD1-CB 3.93Å; F124-H134 AromaticContact CD1-CD2 3.49Å; F124-H134 VanDerWaalsContact CD1-CD2 3.49Å; F124-H134 WeakPolarHBondContact CD1-CD2 3.38Å; F124-H134 AromaticContact CD1-CG 3.49Å; F124-H134 VanDerWaalsContact CD1-CG 3.49Å; F124-H134 AromaticContact CD1-ND1 3.9Å; F124-H134 AromaticContact CD1-NE2 3.9Å; F124-H134 HydrophobicContact CE1-CB 3.72Å; F124-H134 AromaticContact CE1-CG 3.8Å; I130-H134 WeakPolarHBondContact O-CB 3.47Å; I130-H134 PolarHBondContact O-N 2.82Å; V131-H134 PolarHBondContact O-N 3.26Å; H134-L136 VanDerWaalsContact C-N 3.29Å; H134-L136 PolarHBondContact O-N 3.35Å; H134-F137 PolarHBondContact O-N 3.25Å; H134-F138 HydrophobicContact CB-CD2 4.43Å; H134-F138 AromaticContact CE1-CD2 4Å; H134-F138 AromaticContact ND1-CD2 3.3Å; H134-F138 VanDerWaalsContact ND1-CD2 3.3Å; H134-F138 WeakPolarHBondContact ND1-CD2 3.39Å; H134-F138 AromaticContact ND1-CE2 3.91Å; H134-F138 WeakPolarHBondContact O-CB 3.33Å; H134-F138 WeakPolarHBondContact O-CD2 3.4Å; H134-F138 PolarHBondContact O-N 3.03Å; H134-H139 AromaticContact CE1-NE2 3.72Å; H134-H139 AromaticContact NE2-CD2 3.52Å; H134-H139 AromaticContact NE2-NE2 3.37Å; H134-H139 PolarHBondContact NE2-NE2 3.16Å
135M80Confident70.6Confident65 Ų6594.5 Ų94.532%0.3248%0.484SS..Hα-helixtrans-66.5-28.8173.2-73.4-175.271.400113.3S120 V131 K133 H139 A140S120-M135 VanDerWaalsContact OG-CE 3.26Å; S120-M135 WeakPolarHBondContact OG-CE 3.31Å; V131-M135 HydrophobicContact CG1-CG 4.4Å; V131-M135 HydrophobicContact CG1-SD 4.31Å; V131-M135 WeakPolarHBondContact O-CB 3.03Å; V131-M135 WeakPolarHBondContact O-CG 3.33Å; V131-M135 PolarHBondContact O-N 2.78Å; K133-M135 VanDerWaalsContact C-N 3.33Å; K133-M135 PolarHBondContact O-N 3.37Å; M135-H139 CarbonylContact O-C 3.59Å; M135-H139 VanDerWaalsContact O-C 3.29Å; M135-H139 WeakPolarHBondContact O-CA 3.38Å; M135-H139 WeakPolarHBondContact O-CB 3.42Å; M135-H139 PolarHBondContact O-N 3.2Å; M135-A140 PolarHBondContact O-N 3.18Å
136L80.6Confident68.2Low117 Ų11798.5 Ų98.561%0.61351%0.506SS*.Hα-helixtrans-70.7-50173.1-167.774.5000111.1K132 K133 H134 A140K132-L136 PolarHBondContact O-N 3.19Å; K132-L136 VanDerWaalsContact O-N 3.09Å; K133-L136 WeakPolarHBondContact O-CA 3.36Å; K133-L136 WeakPolarHBondContact O-CB 3.46Å; K133-L136 PolarHBondContact O-N 3.43Å; H134-L136 VanDerWaalsContact C-N 3.29Å; H134-L136 PolarHBondContact O-N 3.35Å; L136-A140 WeakPolarHBondContact O-CB 3.49Å
137F75.6Confident65.9Low153 Ų153104.5 Ų104.567%0.67154%0.535SS*.Hα-helixtrans-77.2-32.6-173.2-65.4-58.1000114.9K133 H134K133-F137 HydrophobicContact CB-CD2 4.27Å; K133-F137 HydrophobicContact CB-CE2 4.07Å; K133-F137 HydrophobicContact CG-CE2 4.46Å; K133-F137 WeakPolarHBondContact O-CD2 3.42Å; K133-F137 PolarHBondContact O-N 3.35Å; H134-F137 PolarHBondContact O-N 3.25Å
138F75.8Confident63.4Low153 Ų153111 Ų11167%0.67157%0.565SS**Hα-helixtrans-111-9.2-173.4-61.7-82.1000114.1H134H134-F138 HydrophobicContact CB-CD2 4.43Å; H134-F138 AromaticContact CE1-CD2 4Å; H134-F138 AromaticContact ND1-CD2 3.3Å; H134-F138 VanDerWaalsContact ND1-CD2 3.3Å; H134-F138 WeakPolarHBondContact ND1-CD2 3.39Å; H134-F138 AromaticContact ND1-CE2 3.91Å; H134-F138 WeakPolarHBondContact O-CB 3.33Å; H134-F138 WeakPolarHBondContact O-CD2 3.4Å; H134-F138 PolarHBondContact O-N 3.03Å
139H79.8Confident61.4Low41 Ų41115 Ų11519%0.1959%0.591CS.*Hα-helixtrans-142.45.1-166-64.7-57.8000115.3C119 Q121 H134 M135C119-H139 PolarHBondContact SG-CD2 3.08Å; Q121-H139 VanDerWaalsContact CB-CE1 3.44Å; Q121-H139 WeakPolarHBondContact CB-CE1 3.47Å; Q121-H139 WeakPolarHBondContact CB-ND1 3.46Å; Q121-H139 PolarHBondContact OE1-ND1 3.24Å; H134-H139 AromaticContact CE1-NE2 3.72Å; H134-H139 AromaticContact NE2-CD2 3.52Å; H134-H139 AromaticContact NE2-NE2 3.37Å; H134-H139 PolarHBondContact NE2-NE2 3.16Å; M135-H139 CarbonylContact O-C 3.59Å; M135-H139 VanDerWaalsContact O-C 3.29Å; M135-H139 WeakPolarHBondContact O-CA 3.38Å; M135-H139 WeakPolarHBondContact O-CB 3.42Å; M135-H139 PolarHBondContact O-N 3.2Å
140A74.9Confident58.9Low61 Ų61115.4 Ų115.450%0.50460%0.596SS.*PPolyproline II helixtrans-82.7124.3172.700000110.7M135 L136M135-A140 PolarHBondContact O-N 3.18Å; L136-A140 WeakPolarHBondContact O-CB 3.49Å
141K50.5Low56.3Low202 Ų202120 Ų12088%0.87861%0.613SS**PPolyproline II helixtrans-101.7122.7164.7-67-170176.5-1700108.3P143K141-P143 WeakPolarHBondContact O-CD 3.39Å
142L34.9Very low54.1Low162 Ų162128.8 Ų128.885%0.84865%0.653SS**PPolyproline II helixtrans-76.6127.9178.1-66.3170.9000110.5
143P42.5Very low51.5Low118 Ų118129.8 Ų129.877%0.76667%0.671SS**PPolyproline II helixtrans-79.8130.3158.4-4.123.1000109K141 P145K141-P143 WeakPolarHBondContact O-CD 3.39Å; P143-P145 WeakPolarHBondContact O-CD 3.03Å
144V33.9Very low49.6Very low140 Ų140126.7 Ų126.785%0.84868%0.679SS**PPolyproline II helixtrans-74.9125.4175.7-179.50000109.7
145P39.1Very low47Very low104 Ų104135.3 Ų135.368%0.67572%0.717SS**  trans-88115.8175.232.9-30000111.1P143P143-P145 WeakPolarHBondContact O-CD 3.03Å
146N30.3Very low44.8Very low152 Ų152137 Ų13781%0.81373%0.731SS**  trans-84129.5161.1-174.60.2000108.5
147I34.2Very low42.7Very low138 Ų138139.8 Ų139.871%0.70874%0.74SS**  trans-112.6114.6-178.2-61.5174.5000109.3
148Q29.7Very low41.1Very low181 Ų181142.6 Ų142.685%0.84675%0.746SS**  trans-112.5131.5155.5-79.7-170.3-1700109.1
149P39.6Very low39.5Very low114 Ų114138.8 Ų138.874%0.7474%0.738SS**  trans-94.3115.1-178.333.5-30.9000112
150Q29Very low38.2Very low173 Ų173139.9 Ų139.981%0.80876%0.755SS**  trans-158.8132.9151.5-121.5-173.742.300116.6
151K26.8Very low37.8Very low188 Ų188141.5 Ų141.582%0.81775%0.752SS**  trans62.8152.5150.3-85.5179.2175.4177.70121.5
152E36.4Very low38.9Very low192 Ų192136.1 Ų136.190%0.89773%0.726SS**  trans-78.9130.7-173.7-57.1159.7108.400112
153S26.1Very low41.2Very low110 Ų110129.6 Ų129.677%0.76969%0.69SS**  trans-160.6118.4153.3-1740000109.1
154G39.8Very low43.3Very low75 Ų75128 Ų12877%0.77367%0.673SS**  trans-84123.2-171.800000113.2
155F28.2Very low45.9Very low203 Ų203121.5 Ų121.589%0.8963%0.633SS**  trans-121.7133.4159-94-82.1000112.3
156T32.8Very low48.1Very low101 Ų101125.6 Ų125.662%0.6264%0.635SS**  trans-82.9132.6-167.444.50000112.4R158T156-R158 PolarHBondContact O-N 3.29Å
157H36.3Very low50.6Low174 Ų174127.6 Ų127.681%0.80663%0.631SS**  trans-75.567.9175.5-131-69.1000111.2S159H157-S159 PolarHBondContact ND1-OG 3.31Å; H157-S159 PolarHBondContact O-N 3.48Å
158R41.4Very low53Low213 Ų213124.1 Ų124.180%0.80462%0.619SS**  trans-68.944.1-177.3-74.5-179.8166.4-170.3-3.1114.2T156T156-R158 PolarHBondContact O-N 3.29Å
159S43.3Very low55.4Low72 Ų72117.1 Ų117.150%0.50360%0.595SS.*SBendtrans-117.14.1-168.757.70000115.3H157H157-S159 PolarHBondContact ND1-OG 3.31Å; H157-S159 PolarHBondContact O-N 3.48Å
160A52.5Low57.5Low65 Ų65116.1 Ų116.154%0.53758%0.579SS.*SBendtrans-128.3-2.8-17300000115.8
161E65.9Low59.9Low95 Ų95110 Ų11044%0.44456%0.555SS.*  trans-103.7105.5-168.3-57.1-175.3159.600111.6P171E161-P171 HydrophobicContact CB-CB 4.11Å; E161-P171 HydrophobicContact CG-CB 3.83Å; E161-P171 HydrophobicContact CG-CG 4.49Å; E161-P171 WeakPolarHBondContact OE1-CB 3.36Å; E161-P171 VanDerWaalsContact OE1-CG 3.23Å; E161-P171 WeakPolarHBondContact OE1-CG 3.42Å
162R73.9Confident62.6Low89 Ų89102 Ų10234%0.33652%0.521SS..  trans-94.8-42.6-179.9-174.7-179.8-72-169.4-2.5112.8T172 E248 N249R162-T172 PolarHBondContact N-O 3.38Å; R162-T172 VanDerWaalsContact N-O 3.12Å; R162-E248 HydrophobicContact CG-CG 4.34Å; R162-E248 WeakPolarHBondContact O-CA 3.41Å; R162-N249 PolarHBondContact O-N 2.85Å; R162-N249 VanDerWaalsContact O-N 3.08Å
163Y83.1Confident64.7Low24 Ų2497.4 Ų97.49%0.09451%0.51CS..EExtended strand (participates in β ladder)trans-120129.5-174.3-60.2-68.2000111.1P171 T172 I175 I178 I246 T247 E248Y163-P171 CarbonylContact O-C 3.5Å; Y163-T172 PolarHBondContact N-O 3.27Å; Y163-T172 PolarHBondContact O-N 2.98Å; Y163-T172 PolarHBondContact O-OG1 2.98Å; Y163-I175 HydrophobicContact CD1-CD1 3.97Å; Y163-I175 HydrophobicContact CD2-CB 4.22Å; Y163-I175 HydrophobicContact CE1-CD1 3.93Å; Y163-I175 HydrophobicContact CE2-CB 3.88Å; Y163-I175 HydrophobicContact CE2-CD1 4.49Å; Y163-I175 HydrophobicContact CG-CD1 4.3Å; Y163-I178 HydrophobicContact CG-CG2 4.49Å; Y163-I246 HydrophobicContact CD1-CG2 3.93Å; Y163-T247 WeakPolarHBondContact CA-O 3.45Å; Y163-E248 HydrophobicContact CD1-CB 4.14Å; Y163-E248 HydrophobicContact CD1-CG 4.13Å; Y163-E248 HydrophobicContact CE1-CB 4.12Å; Y163-E248 HydrophobicContact CE1-CG 3.75Å; Y163-E248 WeakPolarHBondContact CE1-OE1 3.39Å; Y163-E248 PolarHBondContact OH-OE1 2.67Å
164Q87.5Confident67.5Low86 Ų8694.6 Ų94.640%0.40249%0.491SS..EExtended strand (participates in β ladder)trans-123.9143.3179.9-161.7176.228.400111.1G169 F170 T247Q164-G169 WeakPolarHBondContact CG-O 3.42Å; Q164-G169 PolarHBondContact NE2-O 3.17Å; Q164-F170 WeakPolarHBondContact CA-O 3.5Å; Q164-T247 PolarHBondContact N-O 3.24Å; Q164-T247 PolarHBondContact O-N 3.27Å
165C88.1Confident69.6Low2 Ų292.6 Ų92.61%0.01446%0.462CS..EExtended strand (participates in β ladder)trans-78.7122.6175.4-174.90000110.7R167 C168 G169 F170 I178 H186C165-R167 PolarHBondContact O-N 3.25Å; C165-C168 VanDerWaalsContact CB-SG 3.6Å; C165-C168 PolarHBondContact O-N 3.17Å; C165-G169 WeakPolarHBondContact O-CA 2.96Å; C165-G169 PolarHBondContact O-N 3.39Å; C165-F170 HydrophobicContact CB-CB 4.15Å; C165-F170 PolarHBondContact N-O 3.35Å; C165-I178 HydrophobicContact CB-CD1 3.9Å; C165-H186 PolarHBondContact SG-CD2 3.21Å
166R85.2Confident72.4Confident191 Ų19186.5 Ų86.572%0.72144%0.435SS*.THydrogen-bonded Turntrans-66.9-14.3179.4-166.8175.5175.7-164.4-1.1114.1V245R166-V245 VanDerWaalsContact CB-O 3.23Å; R166-V245 WeakPolarHBondContact CB-O 3.37Å; R166-V245 PolarHBondContact N-O 3Å
167R82.8Confident74.9Confident193 Ų19383.6 Ų83.673%0.72842%0.421SS*.THydrogen-bonded Turntrans-91-31.5-179.8-74.3-70.7-172178.32.8114.3C165 H186 V245C165-R167 PolarHBondContact O-N 3.25Å; R167-H186 HydrophobicContact CG-CB 4.48Å; R167-V245 HydrophobicContact CB-CG1 4.41Å; R167-V245 HydrophobicContact CG-CG1 3.74Å
168C84.9Confident77.4Confident66 Ų6675.3 Ų75.345%0.44638%0.383SS..THydrogen-bonded Turntrans-139.1-0.6-170.967.50000114.7C165 F170 H181 H186C165-C168 VanDerWaalsContact CB-SG 3.6Å; C165-C168 PolarHBondContact O-N 3.17Å; C168-F170 VanDerWaalsContact C-N 3.25Å; C168-F170 PolarHBondContact O-N 3.06Å; C168-F170 WeakPolarHBondContact SG-CB 3.14Å; C168-F170 PolarHBondContact SG-N 3.04Å; C168-F170 VanDerWaalsContact SG-N 3.44Å; C168-H181 PolarHBondContact SG-NE2 3.5Å; C168-H186 WeakPolarHBondContact CB-NE2 3.49Å; C168-H186 PolarHBondContact SG-NE2 3.13Å
169G79.9Confident79.6Confident33 Ų3366.6 Ų66.634%0.3435%0.351SS..  trans75.60.7-177.700000115.6Q164 C165 P171Q164-G169 WeakPolarHBondContact CG-O 3.42Å; Q164-G169 PolarHBondContact NE2-O 3.17Å; C165-G169 WeakPolarHBondContact O-CA 2.96Å; C165-G169 PolarHBondContact O-N 3.39Å; G169-P171 VanDerWaalsContact O-CD 3.31Å; G169-P171 WeakPolarHBondContact O-CD 3.35Å
170F82.9Confident81.8Confident94 Ų9466.3 Ų66.341%0.41234%0.34SS..  trans-57118.5-177.4-177.4-109.2000112.3Q164 C165 C168 T172 I178 H181Q164-F170 WeakPolarHBondContact CA-O 3.5Å; C165-F170 HydrophobicContact CB-CB 4.15Å; C165-F170 PolarHBondContact N-O 3.35Å; C168-F170 VanDerWaalsContact C-N 3.25Å; C168-F170 PolarHBondContact O-N 3.06Å; C168-F170 WeakPolarHBondContact SG-CB 3.14Å; C168-F170 PolarHBondContact SG-N 3.04Å; C168-F170 VanDerWaalsContact SG-N 3.44Å; F170-T172 HydrophobicContact CD1-CG2 3.91Å; F170-T172 HydrophobicContact CE1-CG2 3.43Å; F170-T172 VanDerWaalsContact CE1-CG2 3.43Å; F170-T172 HydrophobicContact CZ-CG2 4.21Å; F170-I178 HydrophobicContact CD1-CD1 3.98Å; F170-I178 WeakPolarHBondContact O-CD1 3.45Å; F170-H181 HydrophobicContact CD1-CB 4.09Å; F170-H181 AromaticContact CD1-CD2 3.83Å; F170-H181 AromaticContact CD1-CE1 3.66Å; F170-H181 AromaticContact CD1-CG 3.51Å; F170-H181 AromaticContact CD1-ND1 3.39Å; F170-H181 WeakPolarHBondContact CD1-ND1 3.17Å; F170-H181 AromaticContact CD1-NE2 3.93Å; F170-H181 HydrophobicContact CE1-CB 4.11Å; F170-H181 AromaticContact CE1-CG 3.94Å; F170-H181 AromaticContact CE1-ND1 3.77Å; F170-H181 AromaticContact CG-CE1 3.6Å; F170-H181 AromaticContact CG-ND1 3.76Å; F170-H181 AromaticContact CG-NE2 3.98Å
171P80.8Confident83.5Confident45 Ų4564.9 Ų64.929%0.29232%0.323SS..EExtended strand (participates in β ladder)trans-96148.5-175.936-32.3000112.6E161 Y163 G169E161-P171 HydrophobicContact CB-CB 4.11Å; E161-P171 HydrophobicContact CG-CB 3.83Å; E161-P171 HydrophobicContact CG-CG 4.49Å; E161-P171 WeakPolarHBondContact OE1-CB 3.36Å; E161-P171 VanDerWaalsContact OE1-CG 3.23Å; E161-P171 WeakPolarHBondContact OE1-CG 3.42Å; Y163-P171 CarbonylContact O-C 3.5Å; G169-P171 VanDerWaalsContact O-CD 3.31Å; G169-P171 WeakPolarHBondContact O-CD 3.35Å
172T82.3Confident84.7Confident19 Ų1960.4 Ų60.412%0.11730%0.302CS..EExtended strand (participates in β ladder)trans-151.2160.917663.50000112.3R162 Y163 F170 S174 A177 I178R162-T172 PolarHBondContact N-O 3.38Å; R162-T172 VanDerWaalsContact N-O 3.12Å; Y163-T172 PolarHBondContact N-O 3.27Å; Y163-T172 PolarHBondContact O-N 2.98Å; Y163-T172 PolarHBondContact O-OG1 2.98Å; F170-T172 HydrophobicContact CD1-CG2 3.91Å; F170-T172 HydrophobicContact CE1-CG2 3.43Å; F170-T172 VanDerWaalsContact CE1-CG2 3.43Å; F170-T172 HydrophobicContact CZ-CG2 4.21Å; T172-S174 PolarHBondContact OG1-O 2.93Å; T172-A177 HydrophobicContact CG2-CB 4.19Å; T172-I178 HydrophobicContact CG2-CD1 4.11Å
173S81Confident85.3Confident95 Ų9556.2 Ų56.266%0.66429%0.286SS*.SBendtrans-91.8-12.7168.156.30000113.7
174S84.3Confident85.5Confident52 Ų5257.7 Ų57.736%0.36430%0.295SS..  trans-119.1124.1-171.1174.10000113.3T172 F176 A177 I178T172-S174 PolarHBondContact OG1-O 2.93Å; S174-F176 PolarHBondContact O-N 3.12Å; S174-F176 PolarHBondContact OG-N 2.75Å; S174-A177 WeakPolarHBondContact O-CB 3.41Å; S174-A177 PolarHBondContact O-N 2.92Å; S174-A177 VanDerWaalsContact O-N 3.1Å; S174-I178 PolarHBondContact O-N 3.48Å; S174-I178 VanDerWaalsContact O-N 3.07Å
175I83.8Confident85.4Confident33 Ų3360.3 Ų60.317%0.16931%0.305CS..Hα-helixtrans-63-26.4177-169.762.9000113.1Y163 I178 K179 I246 L264Y163-I175 HydrophobicContact CD1-CD1 3.97Å; Y163-I175 HydrophobicContact CD2-CB 4.22Å; Y163-I175 HydrophobicContact CE1-CD1 3.93Å; Y163-I175 HydrophobicContact CE2-CB 3.88Å; Y163-I175 HydrophobicContact CE2-CD1 4.49Å; Y163-I175 HydrophobicContact CG-CD1 4.3Å; I175-I178 HydrophobicContact CD1-CG2 3.98Å; I175-I178 WeakPolarHBondContact O-CG2 3.28Å; I175-K179 HydrophobicContact CG1-CD 4.48Å; I175-K179 WeakPolarHBondContact O-CB 3.45Å; I175-K179 WeakPolarHBondContact O-CG 3.46Å; I175-K179 PolarHBondContact O-N 3.2Å; I175-I246 HydrophobicContact CD1-CD1 3.8Å; I175-I246 HydrophobicContact CD1-CG2 4.36Å; I175-L264 HydrophobicContact CG2-CD1 3.8Å
176F87.4Confident85.3Confident75 Ų7563.2 Ų63.233%0.32932%0.319SS..Hα-helixtrans-75.9-38.4173.4-173.2-99.6000111.3S174 K179 K180 D223 L226 L230S174-F176 PolarHBondContact O-N 3.12Å; S174-F176 PolarHBondContact OG-N 2.75Å; F176-K179 PolarHBondContact O-N 3.49Å; F176-K180 WeakPolarHBondContact O-CB 3.34Å; F176-K180 PolarHBondContact O-N 3.08Å; F176-D223 WeakPolarHBondContact CE1-OD1 3.49Å; F176-D223 HydrophobicContact CZ-CB 4.44Å; F176-L226 HydrophobicContact CZ-CB 4.3Å; F176-L230 HydrophobicContact CE2-CD1 4.5Å
177A86.4Confident85.2Confident39 Ų3956 Ų5632%0.32229%0.294SS..Hα-helixtrans-63.8-45177.600000111.8T172 S174 K179 K180 H181T172-A177 HydrophobicContact CG2-CB 4.19Å; S174-A177 WeakPolarHBondContact O-CB 3.41Å; S174-A177 PolarHBondContact O-N 2.92Å; S174-A177 VanDerWaalsContact O-N 3.1Å; A177-K179 VanDerWaalsContact C-N 3.34Å; A177-K179 PolarHBondContact O-N 2.67Å; A177-K180 PolarHBondContact O-N 3.22Å; A177-H181 WeakPolarHBondContact O-CB 3.45Å; A177-H181 PolarHBondContact O-N 2.95Å
178I88.6Confident85Confident0 Ų050.5 Ų50.50%028%0.279CS..Hα-helixtrans-66.2-36.2177.5-156.861.3000112.2Y163 C165 F170 T172 S174 I175 H181 I182 I246Y163-I178 HydrophobicContact CG-CG2 4.49Å; C165-I178 HydrophobicContact CB-CD1 3.9Å; F170-I178 HydrophobicContact CD1-CD1 3.98Å; F170-I178 WeakPolarHBondContact O-CD1 3.45Å; T172-I178 HydrophobicContact CG2-CD1 4.11Å; S174-I178 PolarHBondContact O-N 3.48Å; S174-I178 VanDerWaalsContact O-N 3.07Å; I175-I178 HydrophobicContact CD1-CG2 3.98Å; I175-I178 WeakPolarHBondContact O-CG2 3.28Å; I178-H181 PolarHBondContact O-N 3.16Å; I178-I182 HydrophobicContact CG1-CD1 4.1Å; I178-I182 WeakPolarHBondContact O-CB 3.43Å; I178-I182 WeakPolarHBondContact O-CD1 3.45Å; I178-I182 VanDerWaalsContact O-CG1 3.26Å; I178-I182 WeakPolarHBondContact O-CG1 3.44Å; I178-I182 PolarHBondContact O-N 2.76Å; I178-I246 HydrophobicContact CG2-CD1 3.89Å; I178-I246 HydrophobicContact CG2-CG1 4.07Å; I178-I246 HydrophobicContact CG2-CG2 4.22Å
179K87.7Confident84.8Confident31 Ų3154.3 Ų54.314%0.13529%0.29CS..Hα-helixtrans-66.5-45.2175.4-72.9-172.9175.4-168.70111.8I175 F176 A177 H181 I182 I183 L230 V242 I246I175-K179 HydrophobicContact CG1-CD 4.48Å; I175-K179 WeakPolarHBondContact O-CB 3.45Å; I175-K179 WeakPolarHBondContact O-CG 3.46Å; I175-K179 PolarHBondContact O-N 3.2Å; F176-K179 PolarHBondContact O-N 3.49Å; A177-K179 VanDerWaalsContact C-N 3.34Å; A177-K179 PolarHBondContact O-N 2.67Å; K179-H181 VanDerWaalsContact C-N 3.34Å; K179-H181 PolarHBondContact O-N 3.41Å; K179-I182 PolarHBondContact O-N 2.65Å; K179-I183 WeakPolarHBondContact O-CB 3.21Å; K179-I183 WeakPolarHBondContact O-CD1 3.48Å; K179-I183 VanDerWaalsContact O-CG1 3.22Å; K179-I183 WeakPolarHBondContact O-CG1 3.44Å; K179-I183 PolarHBondContact O-N 2.69Å; K179-L230 HydrophobicContact CB-CD1 4.14Å; K179-L230 HydrophobicContact CD-CD1 4.2Å; K179-L230 HydrophobicContact CD-CD2 4.33Å; K179-V242 HydrophobicContact CB-CG1 3.98Å; K179-V242 HydrophobicContact CD-CG1 4.23Å; K179-V242 HydrophobicContact CG-CG1 3.66Å; K179-I246 HydrophobicContact CD-CD1 4.34Å; K179-I246 HydrophobicContact CG-CD1 3.75Å
180K89.1Confident84.9Confident65 Ų6553.7 Ų53.728%0.28328%0.279SS..Hα-helixtrans-58.2-44.1173.3177.9169.3-174.4173.30111.9F176 A177 L184 D223 L226F176-K180 WeakPolarHBondContact O-CB 3.34Å; F176-K180 PolarHBondContact O-N 3.08Å; A177-K180 PolarHBondContact O-N 3.22Å; K180-L184 HydrophobicContact CG-CD1 3.87Å; K180-L184 WeakPolarHBondContact O-CB 3.36Å; K180-L184 WeakPolarHBondContact O-CG 3.38Å; K180-L184 PolarHBondContact O-N 2.75Å; K180-L184 VanDerWaalsContact O-N 3.16Å; K180-D223 WeakPolarHBondContact CD-OD1 3.35Å; K180-D223 VanDerWaalsContact CE-OD1 3.28Å; K180-D223 WeakPolarHBondContact CE-OD1 3.35Å; K180-D223 IonicContact NZ-OD1 2.81Å; K180-D223 PolarHBondContact NZ-OD1 2.73Å; K180-D223 IonicContact NZ-OD2 3.06Å; K180-D223 PolarHBondContact NZ-OD2 3.25Å; K180-L226 HydrophobicContact CB-CD1 4.17Å; K180-L226 HydrophobicContact CD-CD1 3.97Å; K180-L226 HydrophobicContact CG-CD1 3.7Å
181H88.8Confident84.9Confident36 Ų3650 Ų5017%0.16727%0.265CS..Hα-helixtrans-60.3-52175167.990.6000111.9C168 F170 A177 I178 K179 I183 L184 K185 H186C168-H181 PolarHBondContact SG-NE2 3.5Å; F170-H181 HydrophobicContact CD1-CB 4.09Å; F170-H181 AromaticContact CD1-CD2 3.83Å; F170-H181 AromaticContact CD1-CE1 3.66Å; F170-H181 AromaticContact CD1-CG 3.51Å; F170-H181 AromaticContact CD1-ND1 3.39Å; F170-H181 WeakPolarHBondContact CD1-ND1 3.17Å; F170-H181 AromaticContact CD1-NE2 3.93Å; F170-H181 HydrophobicContact CE1-CB 4.11Å; F170-H181 AromaticContact CE1-CG 3.94Å; F170-H181 AromaticContact CE1-ND1 3.77Å; F170-H181 AromaticContact CG-CE1 3.6Å; F170-H181 AromaticContact CG-ND1 3.76Å; F170-H181 AromaticContact CG-NE2 3.98Å; A177-H181 WeakPolarHBondContact O-CB 3.45Å; A177-H181 PolarHBondContact O-N 2.95Å; I178-H181 PolarHBondContact O-N 3.16Å; K179-H181 VanDerWaalsContact C-N 3.34Å; K179-H181 PolarHBondContact O-N 3.41Å; H181-I183 VanDerWaalsContact C-N 3.34Å; H181-I183 PolarHBondContact O-N 3.3Å; H181-L184 PolarHBondContact O-N 2.96Å; H181-K185 WeakPolarHBondContact O-CB 3.49Å; H181-K185 PolarHBondContact O-N 2.76Å; H181-K185 VanDerWaalsContact O-N 3.07Å; H181-H186 AromaticContact NE2-CD2 3.7Å; H181-H186 AromaticContact NE2-NE2 3.43Å; H181-H186 PolarHBondContact NE2-NE2 3.44Å
182I89.3Confident85.1Confident0 Ų054.4 Ų54.40%028%0.282CS..Hα-helixtrans-59.7-43.2-179.2-71.7163.4000111.6I178 K179 L184 H186 L187 V242 V245 I246I178-I182 HydrophobicContact CG1-CD1 4.1Å; I178-I182 WeakPolarHBondContact O-CB 3.43Å; I178-I182 WeakPolarHBondContact O-CD1 3.45Å; I178-I182 VanDerWaalsContact O-CG1 3.26Å; I178-I182 WeakPolarHBondContact O-CG1 3.44Å; I178-I182 PolarHBondContact O-N 2.76Å; K179-I182 PolarHBondContact O-N 2.65Å; I182-L184 PolarHBondContact O-N 3.28Å; I182-H186 PolarHBondContact O-N 2.79Å; I182-H186 VanDerWaalsContact O-N 3.14Å; I182-L187 HydrophobicContact CG2-CD1 3.62Å; I182-L187 HydrophobicContact CG2-CG 4.13Å; I182-L187 PolarHBondContact O-N 3.06Å; I182-V242 HydrophobicContact CB-CG1 4.38Å; I182-V242 HydrophobicContact CG2-CG1 4.11Å; I182-V242 HydrophobicContact CG2-CG2 4.47Å; I182-V245 HydrophobicContact CD1-CB 4.01Å; I182-V245 HydrophobicContact CD1-CG1 3.95Å; I182-V245 HydrophobicContact CG1-CB 4.43Å; I182-V245 HydrophobicContact CG1-CG1 3.97Å; I182-V245 HydrophobicContact CG2-CB 4.05Å; I182-V245 HydrophobicContact CG2-CG1 4.06Å; I182-I246 HydrophobicContact CD1-CD1 4.34Å; I182-I246 HydrophobicContact CD1-CG1 3.44Å; I182-I246 VanDerWaalsContact CD1-CG1 3.44Å
183I88.4Confident85.1Confident1 Ų157.8 Ų57.81%0.00530%0.297CS..Hα-helixtrans-64.8-38.7-179.8-69.2162.8000112.3K179 H181 A191 L226 M229 L230 V242K179-I183 WeakPolarHBondContact O-CB 3.21Å; K179-I183 WeakPolarHBondContact O-CD1 3.48Å; K179-I183 VanDerWaalsContact O-CG1 3.22Å; K179-I183 WeakPolarHBondContact O-CG1 3.44Å; K179-I183 PolarHBondContact O-N 2.69Å; H181-I183 VanDerWaalsContact C-N 3.34Å; H181-I183 PolarHBondContact O-N 3.3Å; I183-A191 HydrophobicContact CG2-CB 4.44Å; I183-L226 HydrophobicContact CB-CD2 4.28Å; I183-L226 HydrophobicContact CD1-CD2 3.99Å; I183-L226 HydrophobicContact CG2-CD2 3.66Å; I183-M229 HydrophobicContact CD1-CE 3.75Å; I183-M229 HydrophobicContact CG1-CE 4.12Å; I183-M229 HydrophobicContact CG2-CE 3.62Å; I183-L230 HydrophobicContact CD1-CD1 4.28Å; I183-L230 HydrophobicContact CD1-CD2 4.24Å; I183-L230 HydrophobicContact CD1-CG 4.35Å; I183-V242 HydrophobicContact CD1-CG2 4.07Å; I183-V242 HydrophobicContact CG1-CG1 4.46Å; I183-V242 HydrophobicContact CG1-CG2 3.56Å
184L87Confident85.2Confident55 Ų5554.8 Ų54.829%0.28827%0.271SS..Hα-helixtrans-103.36.1-169.9-59.6176.7000114.8K180 H181 I182 D188 A191 I195 L222 L226K180-L184 HydrophobicContact CG-CD1 3.87Å; K180-L184 WeakPolarHBondContact O-CB 3.36Å; K180-L184 WeakPolarHBondContact O-CG 3.38Å; K180-L184 PolarHBondContact O-N 2.75Å; K180-L184 VanDerWaalsContact O-N 3.16Å; H181-L184 PolarHBondContact O-N 2.96Å; I182-L184 PolarHBondContact O-N 3.28Å; L184-D188 VanDerWaalsContact C-OD1 3.31Å; L184-A191 HydrophobicContact CD2-CB 4.31Å; L184-I195 HydrophobicContact CD2-CD1 4.29Å; L184-L222 HydrophobicContact CD1-CD2 4.21Å; L184-L226 HydrophobicContact CD1-CD1 4.29Å
185K85.8Confident85.5Confident142 Ų14253.2 Ų53.262%0.61726%0.258SS*.Hα-helixtrans-140.2-13.8178.3-68.6-64.2178.1-175.80115.7H181 D188H181-K185 WeakPolarHBondContact O-CB 3.49Å; H181-K185 PolarHBondContact O-N 2.76Å; H181-K185 VanDerWaalsContact O-N 3.07Å; K185-D188 WeakPolarHBondContact CA-OD1 3.35Å; K185-D188 PolarHBondContact N-OD1 2.87Å
186H84Confident85.6Confident63 Ų6352 Ų5229%0.29226%0.255SS..THydrogen-bonded Turntrans-137.9-4.9-173.9-64.4-38.7000114.3C165 R167 C168 H181 I182 D188C165-H186 PolarHBondContact SG-CD2 3.21Å; R167-H186 HydrophobicContact CG-CB 4.48Å; C168-H186 WeakPolarHBondContact CB-NE2 3.49Å; C168-H186 PolarHBondContact SG-NE2 3.13Å; H181-H186 AromaticContact NE2-CD2 3.7Å; H181-H186 AromaticContact NE2-NE2 3.43Å; H181-H186 PolarHBondContact NE2-NE2 3.44Å; I182-H186 PolarHBondContact O-N 2.79Å; I182-H186 VanDerWaalsContact O-N 3.14Å; H186-D188 PolarHBondContact N-OD1 3.43Å
187L84.7Confident85.6Confident38 Ų3855 Ų5520%0.19927%0.265CS..  trans-136.941.1179.8-63.7175.6000109.4I182 H189 L190 A191 V242I182-L187 HydrophobicContact CG2-CD1 3.62Å; I182-L187 HydrophobicContact CG2-CG 4.13Å; I182-L187 PolarHBondContact O-N 3.06Å; L187-H189 PolarHBondContact O-N 3.34Å; L187-L190 HydrophobicContact CB-CB 4.34Å; L187-L190 HydrophobicContact CB-CD1 3.92Å; L187-L190 HydrophobicContact CB-CG 4.19Å; L187-L190 HydrophobicContact CD1-CD1 3.9Å; L187-L190 HydrophobicContact CD2-CD1 4.29Å; L187-L190 HydrophobicContact CG-CD1 4.27Å; L187-L190 WeakPolarHBondContact O-CA 3.45Å; L187-L190 VanDerWaalsContact O-CB 3.32Å; L187-L190 WeakPolarHBondContact O-CB 3.43Å; L187-L190 PolarHBondContact O-N 2.95Å; L187-A191 PolarHBondContact O-N 2.88Å; L187-A191 VanDerWaalsContact O-N 3.15Å; L187-V242 HydrophobicContact CD1-CG2 3.67Å
188D78.1Confident85.4Confident79 Ų7961 Ų6142%0.42228%0.279SS..Hα-helixtrans-62.5-32.7-167.3-50.8-33000111.7L184 K185 H186 L190 A191 E192L184-D188 VanDerWaalsContact C-OD1 3.31Å; K185-D188 WeakPolarHBondContact CA-OD1 3.35Å; K185-D188 PolarHBondContact N-OD1 2.87Å; H186-D188 PolarHBondContact N-OD1 3.43Å; D188-L190 VanDerWaalsContact C-N 3.29Å; D188-L190 PolarHBondContact O-N 3.38Å; D188-A191 CarbonylContact O-C 3.53Å; D188-A191 WeakPolarHBondContact O-CB 3.47Å; D188-A191 PolarHBondContact O-N 2.73Å; D188-A191 VanDerWaalsContact O-N 3.11Å; D188-E192 WeakPolarHBondContact O-CG 3.21Å; D188-E192 PolarHBondContact O-N 3.05Å
189H80.9Confident85Confident145 Ų14565.9 Ų65.967%0.67130%0.304SS*.Hα-helixtrans-58.5-34.6169.2-174.8-58.9000113.2L187 Q193L187-H189 PolarHBondContact O-N 3.34Å; H189-Q193 WeakPolarHBondContact O-CB 3.49Å; H189-Q193 PolarHBondContact O-N 3.25Å
190L82.3Confident84.3Confident20 Ų2068.6 Ų68.611%0.10532%0.318CS..Hα-helixtrans-73.7-40.1173.3-58.1-178.6000111L187 D188 E192 Q193 Y194 V238L187-L190 HydrophobicContact CB-CB 4.34Å; L187-L190 HydrophobicContact CB-CD1 3.92Å; L187-L190 HydrophobicContact CB-CG 4.19Å; L187-L190 HydrophobicContact CD1-CD1 3.9Å; L187-L190 HydrophobicContact CD2-CD1 4.29Å; L187-L190 HydrophobicContact CG-CD1 4.27Å; L187-L190 WeakPolarHBondContact O-CA 3.45Å; L187-L190 VanDerWaalsContact O-CB 3.32Å; L187-L190 WeakPolarHBondContact O-CB 3.43Å; L187-L190 PolarHBondContact O-N 2.95Å; D188-L190 VanDerWaalsContact C-N 3.29Å; D188-L190 PolarHBondContact O-N 3.38Å; L190-E192 VanDerWaalsContact C-N 3.3Å; L190-E192 PolarHBondContact O-N 3.44Å; L190-Q193 PolarHBondContact O-N 2.61Å; L190-Y194 HydrophobicContact CD2-CE2 4.44Å; L190-Y194 WeakPolarHBondContact O-CB 3.4Å; L190-Y194 WeakPolarHBondContact O-CD2 3.42Å; L190-Y194 PolarHBondContact O-N 3.47Å; L190-V238 HydrophobicContact CD1-CG1 4.18Å
191A82.9Confident83.5Confident16 Ų1673.1 Ų73.113%0.13234%0.34CS..Hα-helixtrans-58.8-45173.700000110.5I183 L184 L187 D188 I195I183-A191 HydrophobicContact CG2-CB 4.44Å; L184-A191 HydrophobicContact CD2-CB 4.31Å; L187-A191 PolarHBondContact O-N 2.88Å; L187-A191 VanDerWaalsContact O-N 3.15Å; D188-A191 CarbonylContact O-C 3.53Å; D188-A191 WeakPolarHBondContact O-CB 3.47Å; D188-A191 PolarHBondContact O-N 2.73Å; D188-A191 VanDerWaalsContact O-N 3.11Å; A191-I195 HydrophobicContact CB-CD1 4.23Å; A191-I195 WeakPolarHBondContact O-CA 3.48Å; A191-I195 WeakPolarHBondContact O-CB 3.2Å; A191-I195 PolarHBondContact O-N 2.73Å
192E84Confident81.8Confident138 Ų13877.1 Ų77.165%0.64536%0.358SS*.Hα-helixtrans-67.4-36.4175.2-71.2-176.617400113.5D188 L190 K213D188-E192 WeakPolarHBondContact O-CG 3.21Å; D188-E192 PolarHBondContact O-N 3.05Å; L190-E192 VanDerWaalsContact C-N 3.3Å; L190-E192 PolarHBondContact O-N 3.44Å; E192-K213 VanDerWaalsContact O-CD 3.23Å; E192-K213 WeakPolarHBondContact O-CD 3.35Å; E192-K213 WeakPolarHBondContact O-CE 3.2Å; E192-K213 PolarHBondContact O-NZ 3.18Å
193Q83.2Confident81Confident90 Ų9080.9 Ų80.942%0.42140%0.397SS..Hα-helixtrans-70.5-38.6179.1-178.5176.91.400112.7H189 L190 K213H189-Q193 WeakPolarHBondContact O-CB 3.49Å; H189-Q193 PolarHBondContact O-N 3.25Å; L190-Q193 PolarHBondContact O-N 2.61Å; Q193-K213 WeakPolarHBondContact O-CB 3.27Å
194Y83.1Confident79.7Confident32 Ų3288.1 Ų88.113%0.12544%0.441CS..Hα-helixtrans-105-31.5-171.8-72.2-94.8000114.4L190 C212 K213 V214 M229 H235 V238L190-Y194 HydrophobicContact CD2-CE2 4.44Å; L190-Y194 WeakPolarHBondContact O-CB 3.4Å; L190-Y194 WeakPolarHBondContact O-CD2 3.42Å; L190-Y194 PolarHBondContact O-N 3.47Å; Y194-C212 CarbonylContact O-C 3.58Å; Y194-C212 WeakPolarHBondContact O-CA 3.46Å; Y194-K213 PolarHBondContact O-N 2.86Å; Y194-V214 HydrophobicContact CD1-CB 4.25Å; Y194-V214 HydrophobicContact CD1-CG2 3.66Å; Y194-V214 HydrophobicContact CE1-CB 4.32Å; Y194-V214 HydrophobicContact CE1-CG2 3.69Å; Y194-V214 HydrophobicContact CG-CG2 4.38Å; Y194-M229 WeakPolarHBondContact CB-SD 3.34Å; Y194-M229 HydrophobicContact CD2-SD 4.5Å; Y194-M229 HydrophobicContact CG-SD 3.95Å; Y194-H235 AromaticContact CD1-CE1 3.92Å; Y194-H235 AromaticContact CD1-ND1 3.81Å; Y194-H235 AromaticContact CE1-CE1 3.91Å; Y194-H235 AromaticContact CE1-ND1 3.49Å; Y194-H235 WeakPolarHBondContact CE1-ND1 3.25Å; Y194-V238 HydrophobicContact CD2-CG2 4.17Å; Y194-V238 HydrophobicContact CE1-CG2 4.24Å; Y194-V238 HydrophobicContact CE2-CG2 3.77Å
195I89.1Confident78.1Confident19 Ų1989.3 Ų89.310%0.09745%0.451CS..EExtended strand (participates in β ladder)trans-95.7125.3-175.7-51.4178.4000110.3L184 A191 Y210 K213 L222 M225 L226L184-I195 HydrophobicContact CD2-CD1 4.29Å; A191-I195 HydrophobicContact CB-CD1 4.23Å; A191-I195 WeakPolarHBondContact O-CA 3.48Å; A191-I195 WeakPolarHBondContact O-CB 3.2Å; A191-I195 PolarHBondContact O-N 2.73Å; I195-Y210 HydrophobicContact CG2-CD1 3.9Å; I195-Y210 HydrophobicContact CG2-CE1 4.37Å; I195-K213 WeakPolarHBondContact O-CD 3.45Å; I195-K213 WeakPolarHBondContact O-CE 3.3Å; I195-K213 PolarHBondContact O-NZ 3.47Å; I195-L222 HydrophobicContact CD1-CD1 4.12Å; I195-L222 HydrophobicContact CG2-CD1 4.19Å; I195-M225 HydrophobicContact CG1-CE 4.34Å; I195-M225 HydrophobicContact CG1-CG 4.2Å; I195-M225 HydrophobicContact CG2-CG 4.1Å; I195-L226 HydrophobicContact CD1-CD2 4.01Å
196G86.8Confident77.5Confident9 Ų985.2 Ų85.29%0.09344%0.444CS..EExtended strand (participates in β ladder)trans-124.1170.5167.800000111.6Y210 C211G196-Y210 WeakPolarHBondContact O-CA 3.37Å; G196-C211 PolarHBondContact N-O 3.09Å; G196-C211 PolarHBondContact O-N 2.91Å
197Y87.7Confident77.3Confident137 Ų13785.6 Ų85.654%0.53745%0.45SS..EExtended strand (participates in β ladder)trans-139.3156.2166.764.1-94.9000110.4L199 K208 I209Y197-L199 HydrophobicContact CD2-CD1 3.8Å; Y197-L199 HydrophobicContact CE2-CD1 3.65Å; Y197-K208 HydrophobicContact CD2-CG 4.41Å; Y197-I209 CarbonylContact C-O 3.56Å; Y197-I209 VanDerWaalsContact CA-O 3.24Å; Y197-I209 WeakPolarHBondContact CA-O 3.28Å
198R81.5Confident77.1Confident165 Ų16589.2 Ų89.262%0.62347%0.465SS*.EExtended strand (participates in β ladder)trans-120.5135.9167-63.6179.2-179.6-88.83.9107.9I209R198-I209 PolarHBondContact N-O 3.1Å; R198-I209 PolarHBondContact O-N 3.33Å
199L80.5Confident77.4Confident102 Ų10287.9 Ų87.953%0.53446%0.457SS..EExtended strand (participates in β ladder)trans-75.6128.4164.8-95.565.2000108.1Y197 A206 K208Y197-L199 HydrophobicContact CD2-CD1 3.8Å; Y197-L199 HydrophobicContact CE2-CD1 3.65Å; L199-A206 HydrophobicContact CD2-CB 3.99Å; L199-A206 HydrophobicContact CG-CB 4.27Å; L199-K208 HydrophobicContact CD1-CG 3.92Å
200H73Confident77.8Confident89 Ų8983.8 Ų83.841%0.41244%0.436SS..EExtended strand (participates in β ladder)trans-116.5113.9169.9-172.657.3000107.6Q202 V207 I209H200-Q202 PolarHBondContact CD2-NE2 3.39Å; H200-Q202 VanDerWaalsContact CD2-NE2 3.26Å; H200-Q202 PolarHBondContact NE2-NE2 3.11Å; H200-Q202 VanDerWaalsContact NE2-NE2 3.17Å; H200-V207 PolarHBondContact N-O 3.47Å; H200-V207 PolarHBondContact O-N 3.07Å; H200-I209 HydrophobicContact CB-CD1 3.63Å; H200-I209 HydrophobicContact CB-CG1 4.22Å
201Q71.5Confident78Confident160 Ų16083.4 Ų83.475%0.74844%0.435SS*.EExtended strand (participates in β ladder)trans-78.2124.2177.6-69.7175.1-13.400109.2A206Q201-A206 HydrophobicContact CG-CB 4.34Å
202Q54.7Low78.3Confident120 Ų12082.7 Ų82.756%0.56143%0.429SS*.EExtended strand (participates in β ladder)trans-126.1100.9169.9-69.4-171.3-11.300107.6H200 T204 T205H200-Q202 PolarHBondContact CD2-NE2 3.39Å; H200-Q202 VanDerWaalsContact CD2-NE2 3.26Å; H200-Q202 PolarHBondContact NE2-NE2 3.11Å; H200-Q202 VanDerWaalsContact NE2-NE2 3.17Å; Q202-T204 PolarHBondContact O-N 2.67Å; Q202-T205 PolarHBondContact N-O 3.15Å; Q202-T205 PolarHBondContact O-N 2.67Å; Q202-T205 PolarHBondContact O-OG1 3.15Å; Q202-T205 VanDerWaalsContact O-OG1 3.07Å
203G71.4Confident78.4Confident78 Ų7880.5 Ų80.580%0.80442%0.417SS*.THydrogen-bonded Turntrans58.3-133.9-169.900000111.9T205G203-T205 PolarHBondContact O-N 3.12Å
204T61Low78.4Confident153 Ų15379.8 Ų79.894%0.93942%0.418SS*.THydrogen-bonded Turntrans-72.90.7179.649.80000114.6Q202Q202-T204 PolarHBondContact O-N 2.67Å
205T54.4Low78.4Confident81 Ų8180.5 Ų80.550%0.49743%0.428SS..EExtended strand (participates in β ladder)trans-120.6139.1-176.1680000112.7Q202 G203Q202-T205 PolarHBondContact N-O 3.15Å; Q202-T205 PolarHBondContact O-N 2.67Å; Q202-T205 PolarHBondContact O-OG1 3.15Å; Q202-T205 VanDerWaalsContact O-OG1 3.07Å; G203-T205 PolarHBondContact O-N 3.12Å
206A71.8Confident78Confident56 Ų5687.2 Ų87.246%0.46346%0.456SS..EExtended strand (participates in β ladder)trans-109.6104.8178.700000110.7L199 Q201L199-A206 HydrophobicContact CD2-CB 3.99Å; L199-A206 HydrophobicContact CG-CB 4.27Å; Q201-A206 HydrophobicContact CG-CB 4.34Å
207V80Confident77.8Confident71 Ų7190 Ų9043%0.4347%0.471SS..EExtended strand (participates in β ladder)trans-87.3131.4-177.6-176.10000110.1H200 I209H200-V207 PolarHBondContact N-O 3.47Å; H200-V207 PolarHBondContact O-N 3.07Å; V207-I209 PolarHBondContact O-N 3.01Å
208K81.9Confident77.5Confident114 Ų11488.1 Ų88.150%0.49647%0.471SS..EExtended strand (participates in β ladder)trans-81.9105.2173.6-66.9-177.4-178.9178.70110Y197 L199 Y210Y197-K208 HydrophobicContact CD2-CG 4.41Å; L199-K208 HydrophobicContact CD1-CG 3.92Å; K208-Y210 HydrophobicContact CB-CE2 4.46Å
209I84.6Confident77.3Confident50 Ų5081.3 Ų81.326%0.25645%0.447SS..EExtended strand (participates in β ladder)trans-90.7116.5173-62.1179.9000108.3Y197 R198 H200 V207 N218Y197-I209 CarbonylContact C-O 3.56Å; Y197-I209 VanDerWaalsContact CA-O 3.24Å; Y197-I209 WeakPolarHBondContact CA-O 3.28Å; R198-I209 PolarHBondContact N-O 3.1Å; R198-I209 PolarHBondContact O-N 3.33Å; H200-I209 HydrophobicContact CB-CD1 3.63Å; H200-I209 HydrophobicContact CB-CG1 4.22Å; V207-I209 PolarHBondContact O-N 3.01Å; I209-N218 HydrophobicContact CG2-CB 4.34Å
210Y87.6Confident77.3Confident59 Ų5978 Ų7823%0.23144%0.437CS..EExtended strand (participates in β ladder)trans-76.3147.7176.9-71.8-92.4000111.9I195 G196 K208 T219 G220 L222I195-Y210 HydrophobicContact CG2-CD1 3.9Å; I195-Y210 HydrophobicContact CG2-CE1 4.37Å; G196-Y210 WeakPolarHBondContact O-CA 3.37Å; K208-Y210 HydrophobicContact CB-CE2 4.46Å; Y210-T219 PolarHBondContact O-N 3.46Å; Y210-T219 PolarHBondContact O-OG1 3.19Å; Y210-G220 PolarHBondContact N-O 3.3Å; Y210-G220 PolarHBondContact O-N 3.48Å; Y210-L222 HydrophobicContact CD1-CB 4.32Å; Y210-L222 HydrophobicContact CD1-CD1 4.02Å; Y210-L222 HydrophobicContact CD2-CB 4.22Å; Y210-L222 HydrophobicContact CE1-CB 4.17Å; Y210-L222 HydrophobicContact CE1-CD1 3.89Å; Y210-L222 HydrophobicContact CE1-CG 4.49Å; Y210-L222 HydrophobicContact CE2-CB 4.07Å; Y210-L222 HydrophobicContact CG-CB 4.34Å
211C87.3Confident78Confident12 Ų1277 Ų778%0.08144%0.438CS..EExtended strand (participates in β ladder)trans-151.7156.2-178.763.20000112.5G196 V217 N218G196-C211 PolarHBondContact N-O 3.09Å; G196-C211 PolarHBondContact O-N 2.91Å; C211-V217 CarbonylContact C-O 3.55Å; C211-V217 VanDerWaalsContact CA-O 3.24Å; C211-V217 WeakPolarHBondContact CA-O 3.39Å; C211-V217 WeakPolarHBondContact CB-O 3.34Å; C211-N218 VanDerWaalsContact CB-OD1 3.27Å; C211-N218 WeakPolarHBondContact CB-OD1 3.43Å
212C89.4Confident78.6Confident1 Ų171.4 Ų71.41%0.00741%0.413CS..EExtended strand (participates in β ladder)trans-80.4121.2175-174.80000110.7Y194 V214 C215 K216 V217 M225 H228 H235Y194-C212 CarbonylContact O-C 3.58Å; Y194-C212 WeakPolarHBondContact O-CA 3.46Å; C212-V214 PolarHBondContact O-N 3.4Å; C212-V214 PolarHBondContact SG-N 2.97Å; C212-C215 HydrophobicContact CB-CB 4.21Å; C212-C215 PolarHBondContact SG-N 3.49Å; C212-K216 WeakPolarHBondContact O-CA 3.48Å; C212-K216 PolarHBondContact O-N 3.31Å; C212-V217 PolarHBondContact N-O 3.34Å; C212-M225 HydrophobicContact CB-CE 3.64Å; C212-M225 HydrophobicContact CB-SD 3.84Å; C212-H228 WeakPolarHBondContact CB-NE2 3.36Å; C212-H235 PolarHBondContact SG-NE2 2.82Å
213K85.1Confident80.1Confident93 Ų9368.7 Ų68.740%0.40440%0.402SS..THydrogen-bonded Turntrans-63-28.6175-80173.1171.7158.20112.7E192 Q193 Y194 I195 K216E192-K213 VanDerWaalsContact O-CD 3.23Å; E192-K213 WeakPolarHBondContact O-CD 3.35Å; E192-K213 WeakPolarHBondContact O-CE 3.2Å; E192-K213 PolarHBondContact O-NZ 3.18Å; Q193-K213 WeakPolarHBondContact O-CB 3.27Å; Y194-K213 PolarHBondContact O-N 2.86Å; I195-K213 WeakPolarHBondContact O-CD 3.45Å; I195-K213 WeakPolarHBondContact O-CE 3.3Å; I195-K213 PolarHBondContact O-NZ 3.47Å; K213-K216 WeakPolarHBondContact O-CD 3.36Å; K213-K216 WeakPolarHBondContact O-CE 3.43Å; K213-K216 PolarHBondContact O-NZ 2.98Å
214V83.8Confident80.8Confident74 Ų7470.1 Ų70.145%0.44839%0.388SS..THydrogen-bonded Turntrans-87-65-180178.40000110.9Y194 C212 K216Y194-V214 HydrophobicContact CD1-CB 4.25Å; Y194-V214 HydrophobicContact CD1-CG2 3.66Å; Y194-V214 HydrophobicContact CE1-CB 4.32Å; Y194-V214 HydrophobicContact CE1-CG2 3.69Å; Y194-V214 HydrophobicContact CG-CG2 4.38Å; C212-V214 PolarHBondContact O-N 3.4Å; C212-V214 PolarHBondContact SG-N 2.97Å; V214-K216 VanDerWaalsContact C-N 3.26Å; V214-K216 PolarHBondContact O-N 3.3Å
215C83.8Confident82.1Confident48 Ų4862.8 Ų62.832%0.32434%0.343SS..THydrogen-bonded Turntrans-75.3-6.4-177.2-70.10000115.1C212 V217 H235C212-C215 HydrophobicContact CB-CB 4.21Å; C212-C215 PolarHBondContact SG-N 3.49Å; C215-V217 HydrophobicContact CB-CG2 4.19Å; C215-V217 PolarHBondContact O-N 3.48Å; C215-H235 PolarHBondContact SG-CE1 3.09Å; C215-H235 PolarHBondContact SG-NE2 3.4Å; C215-H235 VanDerWaalsContact SG-NE2 3.42Å
216K80.9Confident83.7Confident159 Ų15959 Ų5969%0.69132%0.32SS*.  trans59.82-177.8-46.4-55.3-178.3-172.60115.9C212 K213 V214C212-K216 WeakPolarHBondContact O-CA 3.48Å; C212-K216 PolarHBondContact O-N 3.31Å; K213-K216 WeakPolarHBondContact O-CD 3.36Å; K213-K216 WeakPolarHBondContact O-CE 3.43Å; K213-K216 PolarHBondContact O-NZ 2.98Å; V214-K216 VanDerWaalsContact C-N 3.26Å; V214-K216 PolarHBondContact O-N 3.3Å
217V82.3Confident84.3Confident67 Ų6761.6 Ų61.641%0.40632%0.322SS..  trans-65.4130.8176178.70000110.4C211 C212 C215 T219C211-V217 CarbonylContact C-O 3.55Å; C211-V217 VanDerWaalsContact CA-O 3.24Å; C211-V217 WeakPolarHBondContact CA-O 3.39Å; C211-V217 WeakPolarHBondContact CB-O 3.34Å; C212-V217 PolarHBondContact N-O 3.34Å; C215-V217 HydrophobicContact CB-CG2 4.19Å; C215-V217 PolarHBondContact O-N 3.48Å; V217-T219 HydrophobicContact CG1-CG2 4.17Å
218N81.9Confident84.6Confident99 Ų9958.9 Ų58.953%0.52931%0.305SS..EExtended strand (participates in β ladder)trans-82.9122.5168.3-64.3-33.9000108.9I209 C211I209-N218 HydrophobicContact CG2-CB 4.34Å; C211-N218 VanDerWaalsContact CB-OD1 3.27Å; C211-N218 WeakPolarHBondContact CB-OD1 3.43Å
219T75.6Confident84.8Confident22 Ų2253.5 Ų53.514%0.13528%0.281CS..EExtended strand (participates in β ladder)trans-108.9-4.6-173.838.40000113.1Y210 V217 T221 Q224 M225 H228Y210-T219 PolarHBondContact O-N 3.46Å; Y210-T219 PolarHBondContact O-OG1 3.19Å; V217-T219 HydrophobicContact CG1-CG2 4.17Å; T219-T221 PolarHBondContact O-N 2.61Å; T219-T221 VanDerWaalsContact O-N 3.09Å; T219-Q224 WeakPolarHBondContact O-CB 3.49Å; T219-Q224 PolarHBondContact O-OE1 3Å; T219-Q224 VanDerWaalsContact O-OE1 3.09Å; T219-M225 HydrophobicContact CG2-SD 4.13Å; T219-M225 WeakPolarHBondContact OG1-CA 3.48Å; T219-M225 VanDerWaalsContact OG1-CB 3.29Å; T219-M225 WeakPolarHBondContact OG1-CB 3.35Å; T219-M225 PolarHBondContact OG1-SD 3.48Å; T219-M225 VanDerWaalsContact OG1-SD 3.35Å; T219-H228 HydrophobicContact CG2-CB 3.81Å
220G81.3Confident84.8Confident31 Ų3152.5 Ų52.532%0.3228%0.276SS..EExtended strand (participates in β ladder)trans82.7-83.6174.100000111.7Y210Y210-G220 PolarHBondContact N-O 3.3Å; Y210-G220 PolarHBondContact O-N 3.48Å
221T86.8Confident84.7Confident70 Ų7054.1 Ų54.143%0.42929%0.292SS..SBendtrans-97.3159.5-179670000112.9T219 D223 Q224 M225T219-T221 PolarHBondContact O-N 2.61Å; T219-T221 VanDerWaalsContact O-N 3.09Å; T221-D223 VanDerWaalsContact C-N 3.32Å; T221-D223 PolarHBondContact O-N 2.91Å; T221-Q224 VanDerWaalsContact N-OE1 3.16Å; T221-Q224 PolarHBondContact O-N 2.94Å; T221-Q224 WeakPolarHBondContact OG1-CB 3.37Å; T221-Q224 WeakPolarHBondContact OG1-CG 3.5Å; T221-Q224 PolarHBondContact OG1-N 2.89Å; T221-Q224 PolarHBondContact OG1-OE1 2.86Å; T221-M225 PolarHBondContact O-N 2.76Å
222L84.4Confident84.5Confident42 Ų4257.5 Ų57.522%0.2231%0.307CS..Hα-helixtrans-59.2-40.1176.8179.259.8000112.4L184 I195 Y210 M225 L226L184-L222 HydrophobicContact CD1-CD2 4.21Å; I195-L222 HydrophobicContact CD1-CD1 4.12Å; I195-L222 HydrophobicContact CG2-CD1 4.19Å; Y210-L222 HydrophobicContact CD1-CB 4.32Å; Y210-L222 HydrophobicContact CD1-CD1 4.02Å; Y210-L222 HydrophobicContact CD2-CB 4.22Å; Y210-L222 HydrophobicContact CE1-CB 4.17Å; Y210-L222 HydrophobicContact CE1-CD1 3.89Å; Y210-L222 HydrophobicContact CE1-CG 4.49Å; Y210-L222 HydrophobicContact CE2-CB 4.07Å; Y210-L222 HydrophobicContact CG-CB 4.34Å; L222-M225 WeakPolarHBondContact O-CB 3.21Å; L222-M225 PolarHBondContact O-N 2.72Å; L222-L226 HydrophobicContact CD1-CG 4.47Å; L222-L226 HydrophobicContact CG-CD1 4.33Å; L222-L226 WeakPolarHBondContact O-CG 3.4Å; L222-L226 PolarHBondContact O-N 3.08Å
223D87.3Confident83.9Confident62 Ų6262.7 Ų62.733%0.33234%0.34SS..Hα-helixtrans-71.2-33.3180-74.8-59.7000112.9F176 K180 T221 M225 L226 H227F176-D223 WeakPolarHBondContact CE1-OD1 3.49Å; F176-D223 HydrophobicContact CZ-CB 4.44Å; K180-D223 WeakPolarHBondContact CD-OD1 3.35Å; K180-D223 VanDerWaalsContact CE-OD1 3.28Å; K180-D223 WeakPolarHBondContact CE-OD1 3.35Å; K180-D223 IonicContact NZ-OD1 2.81Å; K180-D223 PolarHBondContact NZ-OD1 2.73Å; K180-D223 IonicContact NZ-OD2 3.06Å; K180-D223 PolarHBondContact NZ-OD2 3.25Å; T221-D223 VanDerWaalsContact C-N 3.32Å; T221-D223 PolarHBondContact O-N 2.91Å; D223-M225 VanDerWaalsContact C-N 3.34Å; D223-L226 PolarHBondContact O-N 2.97Å; D223-H227 WeakPolarHBondContact O-CB 3.34Å; D223-H227 PolarHBondContact O-N 3.07Å
224Q86.4Confident83.4Confident108 Ų10861.4 Ų61.451%0.50535%0.347SS..Hα-helixtrans-68.1-34.6169.8-73.1160.6-33.500111.7T219 T221 H227 H228T219-Q224 WeakPolarHBondContact O-CB 3.49Å; T219-Q224 PolarHBondContact O-OE1 3Å; T219-Q224 VanDerWaalsContact O-OE1 3.09Å; T221-Q224 VanDerWaalsContact N-OE1 3.16Å; T221-Q224 PolarHBondContact O-N 2.94Å; T221-Q224 WeakPolarHBondContact OG1-CB 3.37Å; T221-Q224 WeakPolarHBondContact OG1-CG 3.5Å; T221-Q224 PolarHBondContact OG1-N 2.89Å; T221-Q224 PolarHBondContact OG1-OE1 2.86Å; Q224-H227 PolarHBondContact O-N 3.02Å; Q224-H228 WeakPolarHBondContact O-CB 3.34Å; Q224-H228 PolarHBondContact O-N 3.26Å
225M87.9Confident83.4Confident0 Ų058 Ų580%033%0.326CS..Hα-helixtrans-66.4-43.1172.5-175.849.3-143.400112.4I195 C212 T219 T221 L222 D223 H227 H228 M229I195-M225 HydrophobicContact CG1-CE 4.34Å; I195-M225 HydrophobicContact CG1-CG 4.2Å; I195-M225 HydrophobicContact CG2-CG 4.1Å; C212-M225 HydrophobicContact CB-CE 3.64Å; C212-M225 HydrophobicContact CB-SD 3.84Å; T219-M225 HydrophobicContact CG2-SD 4.13Å; T219-M225 WeakPolarHBondContact OG1-CA 3.48Å; T219-M225 VanDerWaalsContact OG1-CB 3.29Å; T219-M225 WeakPolarHBondContact OG1-CB 3.35Å; T219-M225 PolarHBondContact OG1-SD 3.48Å; T219-M225 VanDerWaalsContact OG1-SD 3.35Å; T221-M225 PolarHBondContact O-N 2.76Å; L222-M225 WeakPolarHBondContact O-CB 3.21Å; L222-M225 PolarHBondContact O-N 2.72Å; D223-M225 VanDerWaalsContact C-N 3.34Å; M225-H227 VanDerWaalsContact C-N 3.33Å; M225-H227 PolarHBondContact O-N 3.1Å; M225-H228 PolarHBondContact O-N 2.99Å; M225-M229 HydrophobicContact CE-CB 4.26Å; M225-M229 WeakPolarHBondContact O-CB 3.48Å; M225-M229 PolarHBondContact O-N 2.94Å
226L87.4Confident83.3Confident1 Ų163.1 Ų63.11%0.00534%0.34CS..Hα-helixtrans-63.5-38.2174.4-69.3170.2000111.8F176 K180 I183 L184 I195 L222 D223 M229 L230F176-L226 HydrophobicContact CZ-CB 4.3Å; K180-L226 HydrophobicContact CB-CD1 4.17Å; K180-L226 HydrophobicContact CD-CD1 3.97Å; K180-L226 HydrophobicContact CG-CD1 3.7Å; I183-L226 HydrophobicContact CB-CD2 4.28Å; I183-L226 HydrophobicContact CD1-CD2 3.99Å; I183-L226 HydrophobicContact CG2-CD2 3.66Å; L184-L226 HydrophobicContact CD1-CD1 4.29Å; I195-L226 HydrophobicContact CD1-CD2 4.01Å; L222-L226 HydrophobicContact CD1-CG 4.47Å; L222-L226 HydrophobicContact CG-CD1 4.33Å; L222-L226 WeakPolarHBondContact O-CG 3.4Å; L222-L226 PolarHBondContact O-N 3.08Å; D223-L226 PolarHBondContact O-N 2.97Å; L226-M229 HydrophobicContact CD2-CE 4.2Å; L226-M229 PolarHBondContact O-N 3.04Å; L226-L230 WeakPolarHBondContact O-CB 3.29Å; L226-L230 WeakPolarHBondContact O-CG 3.37Å; L226-L230 PolarHBondContact O-N 3.48Å; L226-L230 VanDerWaalsContact O-N 3.07Å
227H85.1Confident83.2Confident111 Ų11159.7 Ų59.751%0.51433%0.332SS..Hα-helixtrans-63.7-47.7174.6-173.1-81000111.9D223 Q224 M225 M229 L230 V231D223-H227 WeakPolarHBondContact O-CB 3.34Å; D223-H227 PolarHBondContact O-N 3.07Å; Q224-H227 PolarHBondContact O-N 3.02Å; M225-H227 VanDerWaalsContact C-N 3.33Å; M225-H227 PolarHBondContact O-N 3.1Å; H227-M229 VanDerWaalsContact C-N 3.33Å; H227-M229 PolarHBondContact O-N 3.25Å; H227-L230 PolarHBondContact O-N 3.25Å; H227-V231 WeakPolarHBondContact O-CB 3.41Å; H227-V231 WeakPolarHBondContact O-CG2 3.39Å; H227-V231 PolarHBondContact O-N 3.42Å
228H86.3Confident83.2Confident14 Ų1456.5 Ų56.57%0.06531%0.313CS..Hα-helixtrans-56.9-45.1173.4173.679.3000111.4C212 T219 Q224 M225 L230 V231 E232 H235C212-H228 WeakPolarHBondContact CB-NE2 3.36Å; T219-H228 HydrophobicContact CG2-CB 3.81Å; Q224-H228 WeakPolarHBondContact O-CB 3.34Å; Q224-H228 PolarHBondContact O-N 3.26Å; M225-H228 PolarHBondContact O-N 2.99Å; H228-L230 VanDerWaalsContact C-N 3.27Å; H228-L230 PolarHBondContact O-N 3.47Å; H228-V231 PolarHBondContact O-N 2.99Å; H228-E232 VanDerWaalsContact CE1-CG 3.45Å; H228-E232 WeakPolarHBondContact CE1-CG 3.43Å; H228-E232 IonicContact CE1-OE1 3.04Å; H228-E232 WeakPolarHBondContact ND1-CG 3.11Å; H228-E232 IonicContact ND1-OE1 3.48Å; H228-E232 PolarHBondContact ND1-OE1 3Å; H228-E232 VanDerWaalsContact ND1-OE1 3.1Å; H228-E232 WeakPolarHBondContact O-CB 3.43Å; H228-E232 VanDerWaalsContact O-CG 3.28Å; H228-E232 WeakPolarHBondContact O-CG 3.42Å; H228-E232 PolarHBondContact O-N 2.81Å; H228-H235 AromaticContact NE2-NE2 3.9Å
229M84.9Confident83.2Confident0 Ų053.2 Ų53.20%030%0.297CS..Hα-helixtrans-64.4-25.7177.8-162.2173.768.200114.6I183 Y194 M225 L226 H227 H235 V238I183-M229 HydrophobicContact CD1-CE 3.75Å; I183-M229 HydrophobicContact CG1-CE 4.12Å; I183-M229 HydrophobicContact CG2-CE 3.62Å; Y194-M229 WeakPolarHBondContact CB-SD 3.34Å; Y194-M229 HydrophobicContact CD2-SD 4.5Å; Y194-M229 HydrophobicContact CG-SD 3.95Å; M225-M229 HydrophobicContact CE-CB 4.26Å; M225-M229 WeakPolarHBondContact O-CB 3.48Å; M225-M229 PolarHBondContact O-N 2.94Å; L226-M229 HydrophobicContact CD2-CE 4.2Å; L226-M229 PolarHBondContact O-N 3.04Å; H227-M229 VanDerWaalsContact C-N 3.33Å; H227-M229 PolarHBondContact O-N 3.25Å; M229-H235 HydrophobicContact CG-CB 4.41Å; M229-H235 VanDerWaalsContact O-CB 3.23Å; M229-H235 WeakPolarHBondContact O-CB 3.47Å; M229-V238 HydrophobicContact CE-CG1 3.86Å; M229-V238 HydrophobicContact CG-CB 4.45Å; M229-V238 HydrophobicContact CG-CG1 4.16Å; M229-V238 HydrophobicContact CG-CG2 4.48Å; M229-V238 HydrophobicContact SD-CG1 4.13Å
230L85.9Confident83.5Confident29 Ų2956.5 Ų56.515%0.15231%0.312CS..Hα-helixtrans-94.2-18.8-179.8-73.1170.9000114.2F176 K179 I183 L226 H227 H228 T239F176-L230 HydrophobicContact CE2-CD1 4.5Å; K179-L230 HydrophobicContact CB-CD1 4.14Å; K179-L230 HydrophobicContact CD-CD1 4.2Å; K179-L230 HydrophobicContact CD-CD2 4.33Å; I183-L230 HydrophobicContact CD1-CD1 4.28Å; I183-L230 HydrophobicContact CD1-CD2 4.24Å; I183-L230 HydrophobicContact CD1-CG 4.35Å; L226-L230 WeakPolarHBondContact O-CB 3.29Å; L226-L230 WeakPolarHBondContact O-CG 3.37Å; L226-L230 PolarHBondContact O-N 3.48Å; L226-L230 VanDerWaalsContact O-N 3.07Å; H227-L230 PolarHBondContact O-N 3.25Å; H228-L230 VanDerWaalsContact C-N 3.27Å; H228-L230 PolarHBondContact O-N 3.47Å; L230-T239 WeakPolarHBondContact CA-OG1 3.37Å; L230-T239 PolarHBondContact O-OG1 3.44Å
231V84.2Confident83.5Confident93 Ų9358.9 Ų58.956%0.56432%0.315SS*.Hα-helixtrans-111.7-28.8-171.8176.30000113.3H227 H228H227-V231 WeakPolarHBondContact O-CB 3.41Å; H227-V231 WeakPolarHBondContact O-CG2 3.39Å; H227-V231 PolarHBondContact O-N 3.42Å; H228-V231 PolarHBondContact O-N 2.99Å
232E83.6Confident83.4Confident83 Ų8355.6 Ų55.639%0.38830%0.295SS..  trans-68.7133.3178.8-68.4-62.6169.200112.4H228 A234 H235H228-E232 VanDerWaalsContact CE1-CG 3.45Å; H228-E232 WeakPolarHBondContact CE1-CG 3.43Å; H228-E232 IonicContact CE1-OE1 3.04Å; H228-E232 WeakPolarHBondContact ND1-CG 3.11Å; H228-E232 IonicContact ND1-OE1 3.48Å; H228-E232 PolarHBondContact ND1-OE1 3Å; H228-E232 VanDerWaalsContact ND1-OE1 3.1Å; H228-E232 WeakPolarHBondContact O-CB 3.43Å; H228-E232 VanDerWaalsContact O-CG 3.28Å; H228-E232 WeakPolarHBondContact O-CG 3.42Å; H228-E232 PolarHBondContact O-N 2.81Å; E232-A234 PolarHBondContact O-N 3.38Å; E232-A234 VanDerWaalsContact O-N 3.13Å; E232-H235 PolarHBondContact O-N 2.79Å
233P77.1Confident83.5Confident110 Ų11057.9 Ų57.971%0.71431%0.305SS*.G310 helixtrans-55.8-31.7174.2-26.635.2000113.5H235 Y236P233-H235 PolarHBondContact O-N 2.97Å; P233-H235 VanDerWaalsContact O-N 3.09Å; P233-Y236 PolarHBondContact O-N 2.92Å
234A75.3Confident83.3Confident67 Ų6758.6 Ų58.655%0.55431%0.314SS*.G310 helixtrans-63.9-9.9176.400000114.3E232E232-A234 PolarHBondContact O-N 3.38Å; E232-A234 VanDerWaalsContact O-N 3.13Å
235H82.6Confident83.2Confident1 Ų154.1 Ų54.11%0.00530%0.295CS..G310 helixtrans-123.99.9-175.6-59.8-23000113.2Y194 C212 C215 H228 M229 E232 P233 T237 V238Y194-H235 AromaticContact CD1-CE1 3.92Å; Y194-H235 AromaticContact CD1-ND1 3.81Å; Y194-H235 AromaticContact CE1-CE1 3.91Å; Y194-H235 AromaticContact CE1-ND1 3.49Å; Y194-H235 WeakPolarHBondContact CE1-ND1 3.25Å; C212-H235 PolarHBondContact SG-NE2 2.82Å; C215-H235 PolarHBondContact SG-CE1 3.09Å; C215-H235 PolarHBondContact SG-NE2 3.4Å; C215-H235 VanDerWaalsContact SG-NE2 3.42Å; H228-H235 AromaticContact NE2-NE2 3.9Å; M229-H235 HydrophobicContact CG-CB 4.41Å; M229-H235 VanDerWaalsContact O-CB 3.23Å; M229-H235 WeakPolarHBondContact O-CB 3.47Å; E232-H235 PolarHBondContact O-N 2.79Å; P233-H235 PolarHBondContact O-N 2.97Å; P233-H235 VanDerWaalsContact O-N 3.09Å; H235-T237 PolarHBondContact O-N 3.17Å; H235-V238 WeakPolarHBondContact O-CB 3.47Å; H235-V238 PolarHBondContact O-N 2.9Å
236Y81.4Confident83.2Confident156 Ų15655.2 Ų55.261%0.61230%0.3SS*.Hα-helixtrans-48.6-38-176.7-176-105.9000114.7P233 V238 T239 I240P233-Y236 PolarHBondContact O-N 2.92Å; Y236-V238 VanDerWaalsContact C-N 3.26Å; Y236-V238 PolarHBondContact O-N 3.42Å; Y236-T239 WeakPolarHBondContact O-CB 3.44Å; Y236-T239 PolarHBondContact O-N 3.3Å; Y236-T239 VanDerWaalsContact O-N 3.12Å; Y236-I240 HydrophobicContact CD1-CG1 4.15Å; Y236-I240 HydrophobicContact CE1-CD1 4.06Å; Y236-I240 HydrophobicContact CE1-CG1 3.77Å; Y236-I240 HydrophobicContact CE2-CD1 4.42Å; Y236-I240 PolarHBondContact O-N 2.84Å; Y236-I240 VanDerWaalsContact O-N 3.08Å
237T79.3Confident83Confident87 Ų8758 Ų5853%0.53432%0.318SS..Hα-helixtrans-55.5-38.8175.9-45.80000112.9H235 I240 Q241H235-T237 PolarHBondContact O-N 3.17Å; T237-I240 PolarHBondContact O-N 3.06Å; T237-Q241 WeakPolarHBondContact O-CG 3.26Å; T237-Q241 PolarHBondContact O-N 2.94Å
238V82.8Confident82.8Confident1 Ų157.3 Ų57.31%0.00632%0.315CS..Hα-helixtrans-67.3-43.3178-176.10000110.1L190 Y194 M229 H235 Y236 I240 Q241 V242L190-V238 HydrophobicContact CD1-CG1 4.18Å; Y194-V238 HydrophobicContact CD2-CG2 4.17Å; Y194-V238 HydrophobicContact CE1-CG2 4.24Å; Y194-V238 HydrophobicContact CE2-CG2 3.77Å; M229-V238 HydrophobicContact CE-CG1 3.86Å; M229-V238 HydrophobicContact CG-CB 4.45Å; M229-V238 HydrophobicContact CG-CG1 4.16Å; M229-V238 HydrophobicContact CG-CG2 4.48Å; M229-V238 HydrophobicContact SD-CG1 4.13Å; H235-V238 WeakPolarHBondContact O-CB 3.47Å; H235-V238 PolarHBondContact O-N 2.9Å; Y236-V238 VanDerWaalsContact C-N 3.26Å; Y236-V238 PolarHBondContact O-N 3.42Å; V238-I240 VanDerWaalsContact C-N 3.32Å; V238-I240 PolarHBondContact O-N 3.05Å; V238-Q241 PolarHBondContact O-N 3.49Å; V238-V242 HydrophobicContact CG1-CG2 4.15Å; V238-V242 WeakPolarHBondContact O-CB 3.4Å; V238-V242 VanDerWaalsContact O-CG2 3.24Å; V238-V242 WeakPolarHBondContact O-CG2 3.46Å; V238-V242 PolarHBondContact O-N 3.24Å
239T81.3Confident82.1Confident29 Ų2960.7 Ų60.718%0.17833%0.333CS..Hα-helixtrans-60.1-39.7176.4-65.10000112.2L230 Y236 Q243L230-T239 WeakPolarHBondContact CA-OG1 3.37Å; L230-T239 PolarHBondContact O-OG1 3.44Å; Y236-T239 WeakPolarHBondContact O-CB 3.44Å; Y236-T239 PolarHBondContact O-N 3.3Å; Y236-T239 VanDerWaalsContact O-N 3.12Å; T239-Q243 VanDerWaalsContact O-CB 3.25Å; T239-Q243 WeakPolarHBondContact O-CB 3.1Å; T239-Q243 PolarHBondContact O-N 3.24Å
240I81.4Confident80.8Confident91 Ų9170.4 Ų70.447%0.46738%0.375SS..Hα-helixtrans-65.9-48.3174.8-64.4-60000111.6Y236 T237 V238 V242 Q243 S244Y236-I240 HydrophobicContact CD1-CG1 4.15Å; Y236-I240 HydrophobicContact CE1-CD1 4.06Å; Y236-I240 HydrophobicContact CE1-CG1 3.77Å; Y236-I240 HydrophobicContact CE2-CD1 4.42Å; Y236-I240 PolarHBondContact O-N 2.84Å; Y236-I240 VanDerWaalsContact O-N 3.08Å; T237-I240 PolarHBondContact O-N 3.06Å; V238-I240 VanDerWaalsContact C-N 3.32Å; V238-I240 PolarHBondContact O-N 3.05Å; I240-V242 PolarHBondContact O-N 3.38Å; I240-Q243 PolarHBondContact O-N 3.07Å; I240-S244 PolarHBondContact O-N 2.98Å; I240-S244 VanDerWaalsContact O-N 3.15Å
241Q81.3Confident79.1Confident82 Ų8275.8 Ų75.838%0.38340%0.404SS..Hα-helixtrans-60.7-46.8179.5-73.1177.3-3.400111.7T237 V238 Q243 S244T237-Q241 WeakPolarHBondContact O-CG 3.26Å; T237-Q241 PolarHBondContact O-N 2.94Å; V238-Q241 PolarHBondContact O-N 3.49Å; Q241-Q243 PolarHBondContact O-N 2.6Å; Q241-S244 PolarHBondContact O-N 3.49Å; Q241-S244 PolarHBondContact O-OG 2.98Å
242V86.1Confident77.6Confident0 Ų076 Ų760%040%0.395CS..Hα-helixtrans-61.4-42.2176.4173.60000111.5K179 I182 I183 L187 V238 I240 S244 V245K179-V242 HydrophobicContact CB-CG1 3.98Å; K179-V242 HydrophobicContact CD-CG1 4.23Å; K179-V242 HydrophobicContact CG-CG1 3.66Å; I182-V242 HydrophobicContact CB-CG1 4.38Å; I182-V242 HydrophobicContact CG2-CG1 4.11Å; I182-V242 HydrophobicContact CG2-CG2 4.47Å; I183-V242 HydrophobicContact CD1-CG2 4.07Å; I183-V242 HydrophobicContact CG1-CG1 4.46Å; I183-V242 HydrophobicContact CG1-CG2 3.56Å; L187-V242 HydrophobicContact CD1-CG2 3.67Å; V238-V242 HydrophobicContact CG1-CG2 4.15Å; V238-V242 WeakPolarHBondContact O-CB 3.4Å; V238-V242 VanDerWaalsContact O-CG2 3.24Å; V238-V242 WeakPolarHBondContact O-CG2 3.46Å; V238-V242 PolarHBondContact O-N 3.24Å; I240-V242 PolarHBondContact O-N 3.38Å; V242-S244 VanDerWaalsContact C-N 3.27Å; V242-S244 PolarHBondContact O-N 2.98Å; V242-V245 PolarHBondContact O-N 3.42Å
243Q85.1Confident75.6Confident90 Ų9078.3 Ų78.342%0.42142%0.415SS..Hα-helixtrans-64.3-31.4-179.4-168.265.944.100112.5T239 I240 Q241 V245 I246T239-Q243 VanDerWaalsContact O-CB 3.25Å; T239-Q243 WeakPolarHBondContact O-CB 3.1Å; T239-Q243 PolarHBondContact O-N 3.24Å; I240-Q243 PolarHBondContact O-N 3.07Å; Q241-Q243 PolarHBondContact O-N 2.6Å; Q243-V245 PolarHBondContact O-N 3.46Å; Q243-I246 PolarHBondContact O-N 2.84Å
244S83.8Confident74Confident77 Ų7777.8 Ų77.854%0.53841%0.41SS..THydrogen-bonded Turntrans-65.9-16.1178.4780000114.9I240 Q241 V242I240-S244 PolarHBondContact O-N 2.98Å; I240-S244 VanDerWaalsContact O-N 3.15Å; Q241-S244 PolarHBondContact O-N 3.49Å; Q241-S244 PolarHBondContact O-OG 2.98Å; V242-S244 VanDerWaalsContact C-N 3.27Å; V242-S244 PolarHBondContact O-N 2.98Å
245V84.1Confident72Confident15 Ų1583.5 Ų83.59%0.09142%0.422CS..THydrogen-bonded Turntrans-100.6-1.1-176.6-176.90000112.2R166 R167 I182 V242 Q243R166-V245 VanDerWaalsContact CB-O 3.23Å; R166-V245 WeakPolarHBondContact CB-O 3.37Å; R166-V245 PolarHBondContact N-O 3Å; R167-V245 HydrophobicContact CB-CG1 4.41Å; R167-V245 HydrophobicContact CG-CG1 3.74Å; I182-V245 HydrophobicContact CD1-CB 4.01Å; I182-V245 HydrophobicContact CD1-CG1 3.95Å; I182-V245 HydrophobicContact CG1-CB 4.43Å; I182-V245 HydrophobicContact CG1-CG1 3.97Å; I182-V245 HydrophobicContact CG2-CB 4.05Å; I182-V245 HydrophobicContact CG2-CG1 4.06Å; V242-V245 PolarHBondContact O-N 3.42Å; Q243-V245 PolarHBondContact O-N 3.46Å
246I88Confident69.5Low22 Ų2289.4 Ų89.411%0.11346%0.461CS..EExtended strand (participates in β ladder)trans-95.7132.7179.3-56.7169.8000110.1Y163 I175 I178 K179 I182 Q243Y163-I246 HydrophobicContact CD1-CG2 3.93Å; I175-I246 HydrophobicContact CD1-CD1 3.8Å; I175-I246 HydrophobicContact CD1-CG2 4.36Å; I178-I246 HydrophobicContact CG2-CD1 3.89Å; I178-I246 HydrophobicContact CG2-CG1 4.07Å; I178-I246 HydrophobicContact CG2-CG2 4.22Å; K179-I246 HydrophobicContact CD-CD1 4.34Å; K179-I246 HydrophobicContact CG-CD1 3.75Å; I182-I246 HydrophobicContact CD1-CD1 4.34Å; I182-I246 HydrophobicContact CD1-CG1 3.44Å; I182-I246 VanDerWaalsContact CD1-CG1 3.44Å; Q243-I246 PolarHBondContact O-N 2.84Å
247T83.1Confident67Low61 Ų6188.2 Ų88.237%0.37447%0.47SS..EExtended strand (participates in β ladder)trans-109.3135.1168.4-55.10000108.9Y163 Q164Y163-T247 WeakPolarHBondContact CA-O 3.45Å; Q164-T247 PolarHBondContact N-O 3.24Å; Q164-T247 PolarHBondContact O-N 3.27Å
248E81Confident65.2Low96 Ų9687.5 Ų87.545%0.44947%0.468SS..EExtended strand (participates in β ladder)trans-116.7133.3178-176.2166.7-143.100110R162 Y163 K250R162-E248 HydrophobicContact CG-CG 4.34Å; R162-E248 WeakPolarHBondContact O-CA 3.41Å; Y163-E248 HydrophobicContact CD1-CB 4.14Å; Y163-E248 HydrophobicContact CD1-CG 4.13Å; Y163-E248 HydrophobicContact CE1-CB 4.12Å; Y163-E248 HydrophobicContact CE1-CG 3.75Å; Y163-E248 WeakPolarHBondContact CE1-OE1 3.39Å; Y163-E248 PolarHBondContact OH-OE1 2.67Å; E248-K250 PolarHBondContact O-N 3.44Å
249N72.1Confident62.7Low85 Ų8593.7 Ų93.746%0.45550%0.501SS..  trans-80.3107.6-174.5-174.5-8.1000111.6R162 N251 Y252R162-N249 PolarHBondContact O-N 2.85Å; R162-N249 VanDerWaalsContact O-N 3.08Å; N249-N251 PolarHBondContact O-N 3.19Å; N249-N251 PolarHBondContact OD1-N 3.03Å; N249-N251 VanDerWaalsContact OD1-N 3.16Å; N249-Y252 PolarHBondContact O-N 2.91Å
250K58.1Low60.4Low204 Ų20495.7 Ų95.789%0.88753%0.528SS*.THydrogen-bonded Turntrans-65.8-17.2-176.2-66-175.4178.2-179.20114.9E248E248-K250 PolarHBondContact O-N 3.44Å
251N48.8Very low58.3Low141 Ų14198.6 Ų98.675%0.75455%0.545SS*.THydrogen-bonded Turntrans-93.26.5-174.7-66.4-0.7000113.6N249 T253N249-N251 PolarHBondContact O-N 3.19Å; N249-N251 PolarHBondContact OD1-N 3.03Å; N249-N251 VanDerWaalsContact OD1-N 3.16Å; N251-T253 PolarHBondContact O-N 3.2Å
252Y52.5Low55.8Low98 Ų9898.6 Ų98.638%0.38457%0.567SS.*  trans-74.391.3-179.2-170.8-90.3000112.1N249 V254N249-Y252 PolarHBondContact O-N 2.91Å; Y252-V254 HydrophobicContact CD1-CG2 3.97Å; Y252-V254 HydrophobicContact CE1-CG2 3.91Å
253T42.3Very low53.3Low131 Ų131106.9 Ų106.980%0.80461%0.61SS**  trans-79.112317438.60000111.5N251 K255N251-T253 PolarHBondContact O-N 3.2Å; T253-K255 PolarHBondContact O-N 3.02Å
254V44Very low50.6Low99 Ų99108.5 Ų108.560%0.662%0.621SS**  trans-83.9100.7-173-173.50000111.8Y252Y252-V254 HydrophobicContact CD1-CG2 3.97Å; Y252-V254 HydrophobicContact CE1-CG2 3.91Å
255K33.3Very low48.2Very low187 Ų187110 Ų11081%0.81363%0.626SS**  trans-73.3122.8153.7-74.5-174177.5179.60108.5T253 T257T253-K255 PolarHBondContact O-N 3.02Å; K255-T257 PolarHBondContact O-N 2.89Å
256P30.2Very low45.5Very low125 Ų125114.4 Ų114.481%0.81265%0.653SS**  trans-82.182.5-171.431.9-35.8000112.8
257T29.2Very low42.6Very low131 Ų131121.9 Ų121.980%0.80469%0.685SS**  trans-85.8142.3168.5-51.60000111K255K255-T257 PolarHBondContact O-N 2.89Å
258S40.1Very low40.1Very low72 Ų72125.1 Ų125.150%0.50371%0.707SS.*  trans-86.7121.1-168.753.50000114.7K132K132-S258 WeakPolarHBondContact CE-OG 3.22Å; K132-S258 PolarHBondContact NZ-O 3Å; K132-S258 PolarHBondContact NZ-OG 3.36Å
259N31.6Very low37.5Very low131 Ų131127.6 Ų127.670%0.70172%0.724SS**  178.9137.7128.6-90.6-9.2000113.6
260G32.7Very low35.3Very low71 Ų71131 Ų13173%0.73274%0.741SS**  trans76.197.4139.500000120.8
261N37.5Very low33.7Very low153 Ų153125.4 Ų125.482%0.81873%0.732SS**  trans45.7100.7144.9-60.89.1000119.6
262G28.5Very low33Very low82 Ų82124.6 Ų124.685%0.84573%0.734SS**  trans-160.3105.1160.100000111.5
263L33.6Very low31.8Very low173 Ų173129.5 Ų129.591%0.90676%0.758SS**  trans-95.1111.4177.1-158.1100.1000109.4
264L27.3Very low31.4Very low125 Ų125128 Ų12865%0.65475%0.751SS**  trans-150.8140.8171.1-129.8122.6000110.7I175I175-L264 HydrophobicContact CG2-CD1 3.8Å
265V35.2Very low30.7Very low108 Ų108132.2 Ų132.266%0.65576%0.764SS**  trans-103131.2-175.2-177.30000109.2F267V265-F267 HydrophobicContact CG1-CD2 4.01Å; V265-F267 HydrophobicContact CG1-CE2 3.71Å; V265-F267 HydrophobicContact CG1-CZ 4.45Å
266T25.7Very low30.4Very low107 Ų107127.4 Ų127.466%0.65676%0.759SS**  trans-143.9119.4167.4-49.30000108.6
267F27.7Very low30.8Very low179 Ų179126.4 Ų126.479%0.78575%0.752SS**  trans-86.2133.6177.5-72.5-93.4000110.2V265V265-F267 HydrophobicContact CG1-CD2 4.01Å; V265-F267 HydrophobicContact CG1-CE2 3.71Å; V265-F267 HydrophobicContact CG1-CZ 4.45Å
268P30Very low30.7Very low129 Ų129127.7 Ų127.784%0.83875%0.749SS**  trans-65.9139.2159.1-16.131.1000110
269N26.2Very low29.9Very low148 Ų148132 Ų13279%0.79176%0.764SS**  trans-127.4173.9175.8-169.76.6000108.7
270I27.1Very low29.5Very low158 Ų158134.3 Ų134.381%0.8177%0.769SS**  trans96.9126.8167.7-56.2154.6000115
271A23.8Very low30Very low86 Ų86136.7 Ų136.771%0.71177%0.771SS**  trans-92.9162.6176.200000111.6
272P34.6Very low29.5Very low123 Ų123133 Ų13380%0.79977%0.769SS**  trans-90.3159.2-166.535.6-36.8000115
273K27.8Very low29.5Very low202 Ų202136.5 Ų136.588%0.87877%0.768SS**  trans-159.6160.9160.8-111.2174.6179.3-179.50109.8
274P33.8Very low29Very low100 Ų100136.3 Ų136.365%0.64976%0.763SS**  -139.7-172.2-106.842.7-24.4000116.7
275Q27.8Very low28.9Very low187 Ų187137 Ų13787%0.87477%0.766SS**  trans73.8153.3163.2-66.6167.8-21.600117.3
276A27.9Very low28.3Very low86 Ų86137.4 Ų137.471%0.71177%0.769SS**  cis-168.3-160.3-22.600000109.4
277P38.1Very low28.1Very low103 Ų103139.2 Ų139.267%0.66977%0.774SS**  -132.5-178.9-88.539.9-21.9000118.2
278Q28Very low28.7Very low158 Ų158136.2 Ų136.274%0.73877%0.772SS**  trans77.1162166.6-37.2-56.9-0.300118.2
279I23.2Very low28.5Very low162 Ų162135 Ų13583%0.83177%0.766SS**  cis-13616411.3-57.2168.4000112
280F23.5Very low28.6Very low181 Ų181135 Ų13579%0.79477%0.767SS**  trans-78.3-160.7173.2-74.9-93.9000114.5
281P43.3Very low28.7Very low121 Ų121130.1 Ų130.179%0.78676%0.755SS**  cis-139.1162.8-11.323.41.6000119.3
282G27Very low29Very low74 Ų74134.2 Ų134.276%0.76376%0.76SS**  92.4165.4125.900000122.1
283N28.1Very low29.1Very low156 Ų156133.9 Ų133.983%0.83476%0.757SS**  cis-168.2174.3-23.9-150.99.7000113.8
284Q23Very low29Very low170 Ų170129 Ų12979%0.79476%0.755SS**  trans88.6157161.7-56.5-163.452.300121.4
285L24.8Very low28.6Very low138 Ų138127.4 Ų127.472%0.72376%0.757SS**  cis-169.9163.7-42.8-16257000112.5
286V22.6Very low28.6Very low118 Ų118125 Ų12572%0.71576%0.755SS**  trans98.5128.2160.6-177.50000114.6
287L21.3Very low28.5Very low145 Ų145127 Ų12776%0.75976%0.758SS**  cis86.1162.118.9-8372000117.1
288P40.2Very low28Very low116 Ų116128.2 Ų128.275%0.75376%0.763SS**  cis-100.9-140.1-12.234.9-17.7000109.7
289S26Very low27.8Very low102 Ų102125.1 Ų125.171%0.71377%0.765SS**  cis-170170.7-9.1-125.90000105.9
290N28.9Very low27.8Very low150 Ų150124.4 Ų124.480%0.80277%0.768SS**  cis-165.9167.2-26.4-135.1-10.5000105.5
291G28.8Very low27.9Very low55 Ų55123.6 Ų123.657%0.56777%0.766SS**  cis164.4159.6-5.900000111.6
292Q31.2Very low27Very low172 Ų172125.9 Ų125.980%0.80477%0.767SS**  trans74.9155.7170.7-49.7-54.8-32.500117.2
293P35.9Very low26.9Very low115 Ų115130.7 Ų130.775%0.74777%0.774SS**  -128.9-178.3-85.833.5-12.5000112.3
294A25.3Very low26.7Very low101 Ų101132.4 Ų132.484%0.83578%0.777SS**  cis-149-172.9200000108.5
295G26.4Very low26.8Very low66 Ų66127.7 Ų127.768%0.6877%0.774SS**  cis169.1-160.7300000112
296T27.4Very low26.7Very low137 Ų137129.3 Ų129.384%0.8478%0.783SS**  trans58.381160.7-47.60000119.8
297V25.3Very low26.9Very low127 Ų127130 Ų13077%0.7779%0.788SS**  trans63.1117.7149.3-80.90000124.4
298V27.4Very low27.2Very low128 Ų128131 Ų13178%0.77679%0.794SS**  trans59.7101.7133.3177.70000117.6
299A23.8Very low26.6Very low94 Ų94131 Ų13178%0.77780%0.796SS**  76.2107.455.100000114.8
300V23.5Very low26.8Very low147 Ų147130.3 Ų130.389%0.89180%0.797SS**  trans-104.9121.1176.81740000109.8
301Q25.1Very low26.8Very low163 Ų163129.4 Ų129.476%0.76280%0.797SS**  trans-82.7145.9175.1-169.162.843.200111.3
302Q25.6Very low26.8Very low170 Ų170134.9 Ų134.979%0.79481%0.813SS**  trans-64.5150.6-177.2-61.7164.1-54.600113.9
303L23.6Very low26.5Very low174 Ų174134.2 Ų134.291%0.91181%0.813SS**  trans-136.4140.8159.2-110.7167.9000110.6
304Q25.2Very low26Very low193 Ų193134.5 Ų134.590%0.90282%0.817SS**  trans-85.5151.4-179.7-62.2163.7-27.700110.6
305G23.8Very low26.1Very low71 Ų71136.1 Ų136.173%0.73282%0.816SS**  trans-177.194.1174.500000114.9
306N24.3Very low26.6Very low171 Ų171139.3 Ų139.391%0.91483%0.825SS**  trans-68.6136.7170.3-81.2-10.6000111.1
307T26.3Very low26.5Very low132 Ų132135.5 Ų135.581%0.8181%0.813SS**  trans-84.7146.316951.40000111.1
308N27.2Very low26.9Very low167 Ų167136 Ų13689%0.89382%0.817SS**  trans-149.4137.2162-116.9-44.1000109.1
309S27.9Very low27Very low115 Ų115137.2 Ų137.280%0.80482%0.818SS**  trans-142.6119.8-172.551.40000112.5
310A29.8Very low27.7Very low89 Ų89142.2 Ų142.274%0.73683%0.826SS**  trans-151.8125.5159.300000106
311T29.2Very low28Very low130 Ų130138.8 Ų138.880%0.79881%0.813SS**  53.4119.555.266.80000114.5
312L28Very low28.2Very low170 Ų170141.2 Ų141.289%0.8982%0.821SS**  trans-129.4140.5160.8-75.5176.5000108.1
313I26.2Very low28.6Very low159 Ų159140.2 Ų140.282%0.81582%0.821SS**  trans-123.4134.9165.7-68.3173.7000105.7
314C24.9Very low29.3Very low121 Ų121136.1 Ų136.182%0.81881%0.805SS**  trans-95.7156.1175.3-66.40000111.5
315T28.1Very low29.9Very low134 Ų134132.5 Ų132.582%0.82280%0.798SS**  trans-106.1173-177.454.90000111
316P35.6Very low30.9Very low133 Ų133137.5 Ų137.586%0.86480%0.802SS**  trans-112.9174-143.440.7-34.9000116.3
317G26Very low31.7Very low57 Ų57131.4 Ų131.459%0.58878%0.775SS**  trans-176.4117.5167.400000114.5
318T33.3Very low32.6Very low139 Ų139128.1 Ų128.185%0.85376%0.758SS**  trans33.9119.1155.355.90000120.7
319N29.1Very low33.4Very low152 Ų152122.6 Ų122.681%0.81374%0.736SS**  trans-143.2129.4152.1-89.5-80.6000111
320Q39.6Very low34.2Very low199 Ų199123.2 Ų123.293%0.9373%0.729SS**  trans-101.9118.3153.3-89.1-90.446.500105.3
321A29.4Very low35.2Very low76 Ų76123.4 Ų123.463%0.62872%0.721SS**  trans-151.2141.1-178.100000112.2
322F29.8Very low36.2Very low213 Ų213123.3 Ų123.393%0.93471%0.711SS**PPolyproline II helixtrans-73.4154.2-178.2-74.8-115000112.2
323L33.3Very low37.2Very low150 Ų150120.6 Ų120.679%0.78570%0.697SS**PPolyproline II helixtrans-95148.3172-70.1175.9000111.9
324P38.3Very low38Very low88 Ų88115.6 Ų115.657%0.57168%0.679SS**PPolyproline II helixtrans-69.3154.9174.8-19.433.2000113.5Q326 A327P324-Q326 VanDerWaalsContact C-N 3.3Å; P324-Q326 PolarHBondContact O-N 3Å; P324-Q326 VanDerWaalsContact O-N 3.1Å; P324-A327 PolarHBondContact O-N 3.44Å
325P37.7Very low38.9Very low116 Ų116112.6 Ų112.675%0.75366%0.66SS**Hα-helixtrans-58.7-32.9-167.6-27.335.6000115.8A327 S328P325-A327 VanDerWaalsContact C-N 3.29Å; P325-A327 PolarHBondContact O-N 3.07Å; P325-S328 WeakPolarHBondContact O-CB 3.44Å; P325-S328 PolarHBondContact O-N 3.04Å; P325-S328 VanDerWaalsContact O-N 3.17Å
326Q45.9Very low39.8Very low177 Ų177107.6 Ų107.683%0.82763%0.632SS**Hα-helixtrans-69.6-22.6-175.2-69.1167.5-1600113.5P324P324-Q326 VanDerWaalsContact C-N 3.3Å; P324-Q326 PolarHBondContact O-N 3Å; P324-Q326 VanDerWaalsContact O-N 3.1Å
327A41Very low40.2Very low42 Ų42108.3 Ų108.335%0.34762%0.624SS.*Hα-helixtrans-74.7-27.5174.100000112.4P324 P325 V331P324-A327 PolarHBondContact O-N 3.44Å; P325-A327 VanDerWaalsContact C-N 3.29Å; P325-A327 PolarHBondContact O-N 3.07Å; A327-V331 PolarHBondContact O-N 3.32Å
328S44.1Very low41Very low63 Ų63109.7 Ų109.744%0.44163%0.63SS.*Hα-helixtrans-68.5-37.8-175.6-158.30000112.4P325 L330 V331 Q332P325-S328 WeakPolarHBondContact O-CB 3.44Å; P325-S328 PolarHBondContact O-N 3.04Å; P325-S328 VanDerWaalsContact O-N 3.17Å; S328-L330 PolarHBondContact O-N 3.15Å; S328-V331 PolarHBondContact O-N 3.23Å; S328-Q332 WeakPolarHBondContact O-CB 3.38Å; S328-Q332 WeakPolarHBondContact O-CG 3.41Å; S328-Q332 PolarHBondContact O-N 3.37Å
329A43.4Very low41.6Very low52 Ų52111 Ų11143%0.4362%0.624SS.*Hα-helixtrans-63-40.3-179.200000113.2Q332 L333A329-Q332 PolarHBondContact O-N 3.07Å; A329-L333 WeakPolarHBondContact O-CG 3.33Å; A329-L333 PolarHBondContact O-N 3.17Å
330L44.5Very low42.4Very low128 Ų128106.7 Ų106.767%0.6762%0.616SS**Hα-helixtrans-68.2-38.1176.1-83.3163.4000112.2S328 Q332 L333 A334S328-L330 PolarHBondContact O-N 3.15Å; L330-Q332 VanDerWaalsContact C-N 3.34Å; L330-L333 PolarHBondContact O-N 3.02Å; L330-A334 PolarHBondContact O-N 3.09Å; L330-A334 VanDerWaalsContact O-N 3.11Å
331V52.2Low42.7Very low93 Ų93104 Ų10456%0.56461%0.607SS**Hα-helixtrans-67.8-36.1173.9176.70000111A327 S328 S335A327-V331 PolarHBondContact O-N 3.32Å; S328-V331 PolarHBondContact O-N 3.23Å; V331-S335 VanDerWaalsContact O-CB 3.31Å; V331-S335 WeakPolarHBondContact O-CB 3.07Å; V331-S335 PolarHBondContact O-N 2.82Å; V331-S335 PolarHBondContact O-OG 3.03Å
332Q49.9Very low43Very low128 Ų128106.3 Ų106.360%0.59861%0.608SS**Hα-helixtrans-70-36.6176.1-75.9176.1-29.100113S328 A329 L330 S335 A336S328-Q332 WeakPolarHBondContact O-CB 3.38Å; S328-Q332 WeakPolarHBondContact O-CG 3.41Å; S328-Q332 PolarHBondContact O-N 3.37Å; A329-Q332 PolarHBondContact O-N 3.07Å; L330-Q332 VanDerWaalsContact C-N 3.34Å; Q332-S335 WeakPolarHBondContact O-CB 3.43Å; Q332-S335 PolarHBondContact O-N 3.27Å; Q332-A336 PolarHBondContact O-N 2.86Å
333L48.2Very low43.6Very low112 Ų112104.3 Ų104.359%0.58660%0.602SS**Hα-helixtrans-62.7-50.3171.4-77.8165.2000111.4A329 L330 S335 A336 E337A329-L333 WeakPolarHBondContact O-CG 3.33Å; A329-L333 PolarHBondContact O-N 3.17Å; L330-L333 PolarHBondContact O-N 3.02Å; L333-S335 PolarHBondContact O-N 2.88Å; L333-A336 WeakPolarHBondContact O-CB 3.4Å; L333-A336 PolarHBondContact O-N 3.5Å; L333-E337 PolarHBondContact O-N 3.34Å
334A42.8Very low43.6Very low54 Ų54103.1 Ų103.145%0.44660%0.602SS.*Hα-helixtrans-60.1-30.9174.100000112.7L330 A336 A338L330-A334 PolarHBondContact O-N 3.09Å; L330-A334 VanDerWaalsContact O-N 3.11Å; A334-A336 VanDerWaalsContact C-N 3.33Å; A334-A338 VanDerWaalsContact O-CB 3.27Å; A334-A338 WeakPolarHBondContact O-CB 3.5Å; A334-A338 PolarHBondContact O-N 3.15Å; A334-A338 VanDerWaalsContact O-N 3.09Å
335S44.5Very low43.7Very low58 Ų58102.4 Ų102.441%0.40661%0.612SS.*Hα-helixtrans-73.8-19.3174.3-59.20000114V331 Q332 L333 K339V331-S335 VanDerWaalsContact O-CB 3.31Å; V331-S335 WeakPolarHBondContact O-CB 3.07Å; V331-S335 PolarHBondContact O-N 2.82Å; V331-S335 PolarHBondContact O-OG 3.03Å; Q332-S335 WeakPolarHBondContact O-CB 3.43Å; Q332-S335 PolarHBondContact O-N 3.27Å; L333-S335 PolarHBondContact O-N 2.88Å; S335-K339 WeakPolarHBondContact O-CG 3.26Å
336A48Very low43.7Very low30 Ų30101 Ų10125%0.24861%0.61CS.*Hα-helixtrans-84.7-40.4176.900000111.4Q332 L333 A334 K339 G340 L341Q332-A336 PolarHBondContact O-N 2.86Å; L333-A336 WeakPolarHBondContact O-CB 3.4Å; L333-A336 PolarHBondContact O-N 3.5Å; A334-A336 VanDerWaalsContact C-N 3.33Å; A336-K339 PolarHBondContact O-N 2.84Å; A336-G340 PolarHBondContact O-N 3.14Å; A336-L341 PolarHBondContact O-N 3.14Å
337E42.8Very low43.1Very low147 Ų14799.3 Ų99.369%0.68761%0.611SS**Hα-helixtrans-59.9-48.3168-70.1-176.411600110.7L333 K339 G340L333-E337 PolarHBondContact O-N 3.34Å; E337-K339 PolarHBondContact O-N 3.41Å; E337-G340 PolarHBondContact O-N 2.77Å
338A43.1Very low42.8Very low86 Ų86104.4 Ų104.471%0.71163%0.632SS**THydrogen-bonded Turntrans-65.62.7176.500000115A334A334-A338 VanDerWaalsContact O-CB 3.27Å; A334-A338 WeakPolarHBondContact O-CB 3.5Å; A334-A338 PolarHBondContact O-N 3.15Å; A334-A338 VanDerWaalsContact O-N 3.09Å
339K45.1Very low42Very low167 Ų167105.8 Ų105.873%0.72665%0.647SS**THydrogen-bonded Turntrans-125.27.3172.5-71.8-173.3177.2-173.70114S335 A336 E337 L341S335-K339 WeakPolarHBondContact O-CG 3.26Å; A336-K339 PolarHBondContact O-N 2.84Å; E337-K339 PolarHBondContact O-N 3.41Å; K339-L341 VanDerWaalsContact C-N 3.32Å; K339-L341 PolarHBondContact O-N 2.93Å
340G46.1Very low41.2Very low62 Ų62111.5 Ų111.564%0.63967%0.669SS**THydrogen-bonded Turntrans66.724.1170.900000115.7A336 E337 L342A336-G340 PolarHBondContact O-N 3.14Å; E337-G340 PolarHBondContact O-N 2.77Å; G340-L342 VanDerWaalsContact C-N 3.32Å; G340-L342 PolarHBondContact O-N 3.4Å
341L45.9Very low40.4Very low142 Ų142117.2 Ų117.274%0.74368%0.682SS**  trans-89.612.6-177.5-67.4177.8000114.4A336 K339A336-L341 PolarHBondContact O-N 3.14Å; K339-L341 VanDerWaalsContact C-N 3.32Å; K339-L341 PolarHBondContact O-N 2.93Å
342L37.5Very low39.2Very low125 Ų125118.8 Ų118.865%0.65470%0.697SS**SBendtrans-134.7135.9174.5-66.5173.9000109.6G340G340-L342 VanDerWaalsContact C-N 3.32Å; G340-L342 PolarHBondContact O-N 3.4Å
343Q41.5Very low38.1Very low171 Ų171117.5 Ų117.580%0.79971%0.708SS**  trans-85.4141.5176.2-73.9-72.48.900111.2G345Q343-G345 PolarHBondContact O-N 2.79Å
344P32.8Very low37Very low124 Ų124120.1 Ų120.181%0.80572%0.722SS**THydrogen-bonded Turntrans-64.4124.8175.8-19.632.3000111.8
345G41.6Very low37.1Very low74 Ų74122.1 Ų122.176%0.76373%0.731SS**THydrogen-bonded Turntrans135.9-6.9171.800000116.9Q343 T347Q343-G345 PolarHBondContact O-N 2.79Å; G345-T347 PolarHBondContact O-N 2.68Å
346A35.8Very low36.3Very low87 Ų87128.7 Ų128.772%0.71976%0.755SS**  trans-80.8100.7-178.300000113.2I348A346-I348 PolarHBondContact O-N 3.21Å
347T34.8Very low35.2Very low140 Ų140131.2 Ų131.286%0.85978%0.784SS**  trans-75.5112.3174.8-54.10000111.7G345G345-T347 PolarHBondContact O-N 2.68Å
348I33.7Very low34.4Very low150 Ų150129.8 Ų129.877%0.76979%0.79SS**  trans-107.1113.9172.8-58.8178.9000109.6A346A346-I348 PolarHBondContact O-N 3.21Å
349A27.4Very low33.7Very low92 Ų92131.2 Ų131.276%0.7680%0.795SS**  trans-91.6119.3179.700000112
350L27.4Very low32.8Very low172 Ų172129 Ų12990%0.90180%0.795SS**  trans-90.4107.5172.9-83.4162.8000111
351R26.7Very low31.9Very low247 Ų247131.8 Ų131.893%0.93280%0.799SS**  trans-84.5138.1166.6-83.4-177.9166.4174.2-4110.5
352S27.2Very low30.9Very low126 Ų126133.8 Ų133.888%0.88181%0.805SS**  trans-85.5134.9177.9-60.30000111.8
353A26.9Very low30.2Very low102 Ų102135.5 Ų135.584%0.84381%0.814SS**  trans-154.7150.2166.400000112.8
354L26.2Very low30Very low166 Ų166132.3 Ų132.387%0.86981%0.808SS**  trans-154.2157.5172.4-143.974.6000104.3
355P43.7Very low29.7Very low97 Ų97131.9 Ų131.963%0.6380%0.803SS**  cis-138.4-160.510.732.9-7.5000114.6
356Q27.2Very low29Very low196 Ų196133.9 Ų133.992%0.91680%0.8SS**  trans78.5158.7162.9-57.8175.5-3.500118.5
357G26Very low28.5Very low83 Ų83135 Ų13586%0.85680%0.803SS**  trans123.5123168.900000114.9
358S26.6Very low28.1Very low116 Ų116134.8 Ų134.881%0.81180%0.797SS**  trans-116.1135.3-171.355.20000115.3
359S27.4Very low27.8Very low116 Ų116133.9 Ų133.981%0.81180%0.798SS**  trans79.9166.9143.8-153.50000121.1
360V27.3Very low27.6Very low120 Ų120134.2 Ų134.273%0.72779%0.794SS**  trans84.983163.2-162.70000120.3
361V25.7Very low27.4Very low122 Ų122134.1 Ų134.174%0.73979%0.794SS**  66.6147.2117.6173.70000122.9
362Q25.9Very low27.3Very low183 Ų183131.4 Ų131.486%0.85579%0.789SS**  trans95.3107.7155.4-96155-14.100122.9
363L21.8Very low27.2Very low161 Ų161134.4 Ų134.484%0.84379%0.789SS**  trans-80.4-179.7145.9-11767.8000109.2
364P38.7Very low27Very low105 Ų105135.8 Ų135.868%0.68279%0.787SS**  cis-124.6-148.511.527.9-0.9000112.3
365T25.5Very low27.6Very low114 Ų114133.3 Ų133.370%0.69978%0.781SS**  cis-160.1174.716.1-20.50000113.3
366V26.7Very low26.7Very low116 Ų116134.8 Ų134.870%0.70379%0.788SS**  trans-17.7137.2167.2-65.80000120.4
367S25.4Very low26.6Very low110 Ų110130.6 Ų130.677%0.76978%0.776SS**  71.3155.985.9-35.90000114.6
368N25.8Very low26.7Very low137 Ų137134.1 Ų134.173%0.73377%0.774SS**  cis-163.1162.217.8-158.91.8000111.1
369V27.4Very low27.7Very low130 Ų130133.6 Ų133.679%0.78877%0.768SS**  trans44.6166165-70.60000120.8
370S24.2Very low27.7Very low99 Ų99133.7 Ų133.769%0.69277%0.769SS**  cis175.4160.9-37.1-172.70000108.1
371L23.7Very low28.8Very low170 Ų170133.4 Ų133.489%0.8977%0.769SS**  trans80.3154.8170.5-66.5165.7000119.8
372K23.7Very low28.8Very low191 Ų191135.6 Ų135.683%0.8378%0.775SS**  trans-81.5147.8-166.5-61.1168.5170.9177.90113.6
373Q25.3Very low28.9Very low189 Ų189130.6 Ų130.688%0.88377%0.765SS**  -174.3171.8117.4-98.9163.637.500112.2
374T22Very low29.2Very low131 Ų131131.8 Ų131.880%0.80477%0.766SS**  trans-148.6170.7-175.354.60000108.4
375P39.3Very low29.2Very low113 Ų113131.5 Ų131.573%0.73477%0.765SS**  cis-136.5-144.47.631.8-5.4000113
376V25.6Very low29.3Very low128 Ų128134.1 Ų134.178%0.77677%0.769SS**  trans80142.3159.4158.70000118
377T24.7Very low29.3Very low109 Ų109136.2 Ų136.267%0.66977%0.771SS**  cis-169.7178.8-4916.30000110.8
378L27.5Very low29.3Very low156 Ų156135.3 Ų135.382%0.81777%0.77SS**  trans81.6163.6161.1-62.9140.6000118.6
379P47Very low29.3Very low106 Ų106137.8 Ų137.869%0.68878%0.778SS**  cis-144.9170.2-49.541.5-26000116.3
380S27.7Very low29.8Very low117 Ų117136.7 Ų136.782%0.81877%0.773SS**  trans176.6156.9130.9-80.60000113.1
381P50.4Low29.8Very low115 Ų115141.5 Ų141.575%0.74779%0.785SS**  trans-135.2-170.8-147.340.2-21.3000118.5
382I26.7Very low29.9Very low167 Ų167137 Ų13786%0.85678%0.78SS**  trans110.3136.1163.5-64.7169.3000114.9
383A27.6Very low30.1Very low79 Ų79137 Ų13765%0.65378%0.782SS**  cis-169166-27.400000111.9
384Q28.8Very low30Very low185 Ų185136.2 Ų136.286%0.86478%0.779SS**  trans65.4154.2162.1-68.2-170.7-14.600120
385P38.4Very low30.3Very low99 Ų99136.4 Ų136.464%0.64378%0.779SS**  cis-139.3156.3-44.538.7-22.9000115.7
386Q26.4Very low29.6Very low169 Ų169137.5 Ų137.579%0.7978%0.783SS**  trans61.8143152.7-84.1170.8-32.800120.4
387Q26.8Very low29.5Very low161 Ų161139.1 Ų139.175%0.75279%0.787SS**  cis-159.5146.5-5-151.4161.2-6.600111.5
388A26.7Very low30.6Very low91 Ų91138.8 Ų138.875%0.75279%0.787SS**  trans18.2148.9159.600000122.9
389Q25.7Very low31.1Very low189 Ų189137 Ų13788%0.88379%0.785SS**  cis-160.3168.15.2-128.2175.1-36.500110.9
390P38.3Very low29.9Very low106 Ų106135.1 Ų135.169%0.68878%0.784SS**  trans-131177.2-163.845.4-32.4000119
391Q24.2Very low30.8Very low201 Ų201135.1 Ų135.194%0.93978%0.782SS**  trans75.9145.2153.8-79-179.7-12.200122.4
392G25.6Very low29.6Very low76 Ų76137.7 Ų137.778%0.78478%0.783SS**  trans174.2149.1169.700000112.7
393Q26.4Very low29.6Very low189 Ų189134.4 Ų134.488%0.88377%0.772SS**  trans-132.3152.5-178.3-78.1-173.9-35.700113.5
394Q24.7Very low29.6Very low174 Ų174137.2 Ų137.281%0.81378%0.776SS**  trans34.6135.5150.5-71.8-166.34.100123.4
395V28.1Very low29.4Very low134 Ų134135.5 Ų135.581%0.81277%0.772SS**  trans65.9115.7149.8177.60000118.2
396V25Very low28.8Very low136 Ų136135.5 Ų135.582%0.82478%0.78SS**  trans-145.1140168.31790000113
397L23.6Very low28.7Very low162 Ų162132.5 Ų132.585%0.84878%0.784SS**  trans-155.7150.5156.3-103167.6000105.7
398P47.9Very low28.5Very low103 Ų103128.1 Ų128.167%0.66978%0.782SS**  cis-109.6-121.7-33.237-19.4000108.9
399P37.1Very low28.4Very low119 Ų119130.7 Ų130.777%0.77379%0.788SS**  -104.2-165.4-71.239.2-24.3000113.6
400G22.4Very low28.4Very low66 Ų66126 Ų12668%0.6878%0.781SS**  trans-95.4-161.2171.300000114.2
401P45.6Very low28.5Very low117 Ų117127 Ų12776%0.7679%0.788SS**  cis-142-160.6939.4-16.1000116.6
402Q26.7Very low28.4Very low168 Ų168126.8 Ų126.879%0.78578%0.784SS**  trans85.9149.6166.3-47.2-13936.800117.7
403T26.2Very low29.2Very low99 Ų99128.3 Ų128.361%0.60778%0.78SS**  cis-163.21563.700000114.5
404N26.9Very low29.1Very low138 Ų138125.4 Ų125.474%0.73877%0.774SS**  trans66.9157146.1-71.7-11.2000121.8
405L25.6Very low29.2Very low149 Ų149124.6 Ų124.678%0.7878%0.775SS**  cis-161.1156.9-1-120.1164.2000113.8
406A24.3Very low29.1Very low98 Ų98122.6 Ų122.681%0.8177%0.772SS**  trans80152.3145.400000125.7
407A24.6Very low29.2Very low107 Ų107120.8 Ų120.888%0.88477%0.772SS**  trans-73.4-177.9-172.700000117.4
408G24.1Very low29.4Very low68 Ų68122.5 Ų122.570%0.70178%0.775SS**  cis156.4173.1-9.100000115.2
409V24.5Very low28.3Very low146 Ų146124.7 Ų124.789%0.88579%0.787SS**  trans81.8102.3163.4-169.90000121.7
410A24.6Very low27.8Very low90 Ų90124.9 Ų124.974%0.74479%0.791SS**  trans48.9166.8134.500000124.1
411P40.2Very low28.1Very low126 Ų126131.1 Ų131.182%0.81880%0.803SS**  cis-132.3179.4-22.827.6-4000116.8
412K22.5Very low27.5Very low198 Ų198130 Ų13086%0.86180%0.803SS**  trans-22171.6160.5-93.3177.7178.5177.20121
413P43.3Very low27.7Very low108 Ų108128.3 Ų128.370%0.70180%0.799SS**  cis-139.7-1562.227.50.1000115.5
414V23.4Very low28.1Very low127 Ų127132 Ų13277%0.7781%0.809SS**  trans81.7131.7159.8176.30000115.8
415L26.3Very low28.1Very low158 Ų158131.8 Ų131.883%0.82781%0.814SS**  cis-152.8161.64.9-132167.2000112.3
416A26.8Very low28.6Very low91 Ų91129.8 Ų129.875%0.75281%0.809SS**  trans78.7155.9154.600000122.4
417A27.6Very low28.9Very low99 Ų99132.8 Ų132.882%0.81881%0.811SS**  trans76.754.6166.600000121.3
418Q25.9Very low29.3Very low197 Ų197137.2 Ų137.292%0.92181%0.813SS**  trans43.1115140.5-65.5-178.9-7.500122.2
419T25.5Very low29.3Very low150 Ų150137.4 Ų137.492%0.9282%0.815SS**  trans-142.5164152.921.10000108.7
420S27.9Very low29.5Very low122 Ų122136.8 Ų136.885%0.85381%0.812SS**  trans-148.8151-175.6530000115.6
421Q28.4Very low29.8Very low198 Ų198140.2 Ų140.293%0.92582%0.815SS**  trans-151.1146.9177.9-72.2-175.4-22.100111.1
422A32.8Very low30.1Very low92 Ų92140.7 Ų140.776%0.7681%0.81SS**  trans-175.7171.116700000111
423N29.8Very low31.1Very low133 Ų133138.3 Ų138.371%0.71181%0.812SS**  cis-169.7172.9-48.6-93.2-12.3000110
424H34.7Very low31.7Very low176 Ų176138.6 Ų138.682%0.81582%0.816SS**  trans79.6163.2165.5-50.5-73.5000119
425T27.7Very low32Very low135 Ų135142.4 Ų142.483%0.82883%0.826SS**  trans-156.6-174.7-160.6630000109.3
426P35.8Very low32.7Very low106 Ų106139.7 Ų139.769%0.68882%0.82SS**  cis-142.1-171.64.945.4-26.2000117.5
427L30.5Very low33.6Very low162 Ų162142.5 Ų142.585%0.84882%0.821SS**SBendtrans65131.8159.9-76.9168.5000121.1
428Q32.1Very low34.2Very low199 Ų199145.4 Ų145.493%0.9382%0.822SS**  trans50.1106.7173-69.8-168.3-4.200118.4
429G24.1Very low34.3Very low72 Ų72141 Ų14174%0.74281%0.814SS**  trans154.7122160.200000117.4
430T29.9Very low34.7Very low134 Ų134141.5 Ų141.582%0.82281%0.805SS**  trans17.6151.3145.2-19.10000124
431M31.1Very low35Very low161 Ų161143 Ų14379%0.79380%0.803SS**  trans100.1166.7154-60.4-59.5-84.900120
432L46Very low35.4Very low137 Ų137140 Ų14072%0.71779%0.792SS**  trans-80.6145-157.9-63.377.4000114.6
433T43.3Very low35.4Very low148 Ų148139.6 Ų139.691%0.90878%0.781SS**  178.2175.3111.630.10000111.2
434S55.6Low35.9Very low113 Ų113140 Ų14079%0.7979%0.789SS**  trans-93150.1-170.953.80000115.2
435Q29.6Very low36.2Very low207 Ų207134.9 Ų134.997%0.96778%0.783SS**  trans-139.8175.2162.1-108-158.392.200112.7
436S41.5Very low36.7Very low101 Ų101136.2 Ų136.271%0.70679%0.785SS**  trans-120.6141.6-154.4-162.90000115.5
437L45.1Very low36.9Very low150 Ų150142.7 Ų142.779%0.78580%0.796SS**  trans62.7127.8162.6-69.7173.3000121.4
438L41.5Very low37.3Very low160 Ų160140.8 Ų140.884%0.83879%0.791SS**  trans62.691.3145.7-65.1170.3000119.5
439S28.5Very low37.7Very low106 Ų106139.3 Ų139.374%0.74179%0.79SS**  trans-144.7119.7150.5-78.30000111.3
440H32.8Very low38.7Very low159 Ų159139.3 Ų139.374%0.73679%0.789SS**  trans54.389.1157.6-48.8-58.1000120I442H440-I442 HydrophobicContact CB-CD1 4.4Å; H440-I442 HydrophobicContact CB-CG1 3.94Å
441L34.7Very low38.9Very low154 Ų154141 Ų14181%0.80679%0.79SS**  -62.8133126.6-78166.1000108
442I36.2Very low39.2Very low136 Ų136138.4 Ų138.470%0.69779%0.785SS**  trans-117.8102.6166.2-56.2-172.5000108.7H440H440-I442 HydrophobicContact CB-CD1 4.4Å; H440-I442 HydrophobicContact CB-CG1 3.94Å
443P33.9Very low38.9Very low83 Ų83137.5 Ų137.554%0.53979%0.786SS.*  trans-77.6132.2167.931.3-31.4000109.8G445P443-G445 VanDerWaalsContact C-N 3.3Å; P443-G445 PolarHBondContact O-N 3.46Å
444T38.8Very low38.8Very low141 Ų141138.1 Ų138.187%0.86577%0.772SS**  trans-71.788.1167.240.50000109.1N446T444-N446 PolarHBondContact O-N 2.76Å
445G40.6Very low37.9Very low68 Ų68139.2 Ų139.270%0.70178%0.775SS**  trans-74.967.6-160.300000117.2P443P443-G445 VanDerWaalsContact C-N 3.3Å; P443-G445 PolarHBondContact O-N 3.46Å
446N39.6Very low38.2Very low163 Ų163139 Ų13987%0.87277%0.771SS**  trans-105.6125157.1-87.4-21000109.9T444T444-N446 PolarHBondContact O-N 2.76Å
447R39.6Very low37.6Very low242 Ų242138.7 Ų138.791%0.91377%0.774SS**  trans-107.8120.3178.3-66.3-176.4179.4-1570.3110.1
448V38.2Very low37.4Very low122 Ų122136.8 Ų136.874%0.73977%0.771SS**SBendtrans-126.7123.1161.1-176.50000107.2G450V448-G450 VanDerWaalsContact C-N 3.29Å; V448-G450 PolarHBondContact O-N 2.82Å; V448-G450 VanDerWaalsContact O-N 3.07Å
449N41.4Very low36.9Very low169 Ų169136.9 Ų136.990%0.90477%0.771SS**THydrogen-bonded Turntrans5327.3171.7-60.21.3000118.5
450G44.2Very low36.8Very low71 Ų71137.8 Ų137.873%0.73277%0.773SS**THydrogen-bonded Turntrans106.6-3.4140.400000120.1V448V448-G450 VanDerWaalsContact C-N 3.29Å; V448-G450 PolarHBondContact O-N 2.82Å; V448-G450 VanDerWaalsContact O-N 3.07Å
451M35.8Very low36.7Very low169 Ų169134.5 Ų134.583%0.83377%0.767SS**  trans-129.4144.3173-74.7-124.8-67.800113.1
452P35.6Very low36.5Very low107 Ų107133.8 Ų133.870%0.69576%0.76SS**  trans-75156.8173.6-12.829.6000113.2Y454P452-Y454 HydrophobicContact CB-CE2 4.41Å
453T40.8Very low36.3Very low119 Ų119135.4 Ų135.473%0.7376%0.762SS**  trans-130.5148.2177.8-59.50000110.7
454Y41.2Very low36Very low160 Ų160137.3 Ų137.363%0.62777%0.772SS**  trans-141.5154.3175.5-63.8-80.4000111P452P452-Y454 HydrophobicContact CB-CE2 4.41Å
455T35.5Very low35.5Very low137 Ų137134.8 Ų134.884%0.8476%0.76SS**  trans-138.5162.5-168.2-47.30000112.1
456F37.2Very low34.8Very low201 Ų201137.7 Ų137.788%0.88277%0.765SS**  trans-128160.3-164.9-76.2-80.4000117.5
457A29.1Very low35Very low95 Ų95135 Ų13579%0.78576%0.756SS**  trans73.5173158.200000118.5
458P41.4Very low34.3Very low110 Ų110131.8 Ų131.871%0.71476%0.756SS**  cis-141.6162.9-3.741.5-23.1000119.5
459L30.4Very low33.6Very low162 Ų162135.4 Ų135.485%0.84876%0.762SS**  trans58.2172.1151.2-61.5168000120.1
460V26.8Very low33.5Very low126 Ų126132.6 Ų132.676%0.76475%0.753SS**  cis-157.9169.721.1-143.60000113.8
461S29.3Very low32.6Very low90 Ų90135 Ų13563%0.62975%0.753SS**  trans76.9162.3151.1-72.60000122
462Q31.7Very low32.2Very low138 Ų138135.7 Ų135.765%0.64575%0.754SS**  cis-170.3145.7-31.3-108.3-178.592.900113.5
463K30.6Very low31.9Very low170 Ų170139.2 Ų139.274%0.73976%0.761SS**  trans64.5154.9149.2-70.9172.6178.1153.10120.3
464T28.2Very low31.2Very low124 Ų124141.9 Ų141.976%0.76177%0.77SS**  cis-154.6-168.710.1-9.40000109.7
465S27.8Very low30.5Very low88 Ų88138.6 Ų138.662%0.61577%0.771SS**  cis-171.2137.7-3.439.30000113.3
466T27.4Very low30.1Very low129 Ų129139.7 Ų139.779%0.79177%0.772SS**  trans47.6159.2138.8620000125.2
467P42.8Very low29.7Very low107 Ų107135.9 Ų135.970%0.69577%0.77SS**  cis-143.2166.1-36.739.6-22.5000116.3
468L24.2Very low29.7Very low174 Ų174137.8 Ų137.891%0.91177%0.772SS**  trans169.3173.9130.2-90.4171.7000112.7
469K24.7Very low29.6Very low197 Ų197138.4 Ų138.486%0.85778%0.776SS**  trans-149.7176.2-166.9-100.9-174.2178-175.80110.1
470P38.5Very low30Very low111 Ų111139.6 Ų139.672%0.72178%0.777SS**  cis-132.1-178.1-6.835.3-15.5000114.8
471V26.4Very low30.6Very low121 Ų121139.5 Ų139.573%0.73378%0.777SS**  168118.7122.6157.30000111.7
472E26.8Very low31.4Very low184 Ų184143.7 Ų143.786%0.8678%0.784SS**  trans48.2172.7154-60.2-171.6138.200122.5
473Q28.5Very low32.4Very low180 Ų180146.6 Ų146.684%0.84179%0.789SS**  trans-126.5142.8-147.6-63.9166.6-105.900114.4
474L26.4Very low33.6Very low176 Ų176146.4 Ų146.492%0.92178%0.784SS**  trans-148.4126.9134.4-151.772.2000111.5
475S26.7Very low35.2Very low90 Ų90143.2 Ų143.263%0.62976%0.761SS**  trans-87.4156.8173.343.60000110.6
476N26.6Very low36.9Very low161 Ų161142.3 Ų142.386%0.86175%0.752SS**  cis-134.1152.36.9-79.5-62.2000110.7
477S29Very low38.5Very low121 Ų121136.2 Ų136.285%0.84672%0.715SS**  trans-14512616458.80000112.3
478T30.3Very low39.5Very low134 Ų134133.9 Ų133.982%0.82270%0.7SS**PPolyproline II helixtrans-76.5152.1169.128.50000110.9Q480T478-Q480 PolarHBondContact O-N 3.43Å
479P39.5Very low41.3Very low124 Ų124128.3 Ų128.381%0.80567%0.671SS**PPolyproline II helixtrans-70129.6-167.726.8-34.9000113T481P479-T481 PolarHBondContact O-N 2.63Å
480Q38.9Very low43.2Very low187 Ų187121.1 Ų121.187%0.87464%0.644SS**PPolyproline II helixtrans-73.2120.2173.1-69.3-175.7-6.400111.2T478T478-Q480 PolarHBondContact O-N 3.43Å
481T37.8Very low44.4Very low124 Ų124121.9 Ų121.976%0.76164%0.642SS**PPolyproline II helixtrans-69.9130.1159.948.90000109.3P479 R483P479-T481 PolarHBondContact O-N 2.63Å; T481-R483 PolarHBondContact O-N 3.34Å
482K47.3Very low46.1Very low178 Ų178121.4 Ų121.477%0.77463%0.632SS**  trans-67.2101.6-179.1-68-178-179.4177.50109.7W484K482-W484 VanDerWaalsContact O-CD1 3.28Å
483R51.6Low47.4Very low198 Ų198117.8 Ų117.875%0.74762%0.618SS**  trans-68.4133.7174.8-69.7-175.7174.7-174.4-3.1110.2T481 S496T481-R483 PolarHBondContact O-N 3.34Å; R483-S496 VanDerWaalsContact O-CB 3.31Å; R483-S496 WeakPolarHBondContact O-CB 3.39Å; R483-S496 PolarHBondContact O-N 3.38Å
484W55.3Low48.8Very low167 Ų167111.1 Ų111.163%0.63359%0.586SS**EExtended strand (participates in β ladder)trans-98.3146.7170.9-64.876.8000109.1K482 L493 F494 P495K482-W484 VanDerWaalsContact O-CD1 3.28Å; W484-L493 HydrophobicContact CB-CD2 4.39Å; W484-L493 HydrophobicContact CE3-CB 4.34Å; W484-F494 CarbonylContact C-O 3.56Å; W484-F494 WeakPolarHBondContact CA-O 3.33Å; W484-P495 HydrophobicContact CE3-CG 4.12Å; W484-P495 HydrophobicContact CH2-CG 4.06Å; W484-P495 HydrophobicContact CZ2-CG 4.45Å; W484-P495 HydrophobicContact CZ3-CG 3.89Å
485I63.3Low50.1Low56 Ų56104.3 Ų104.329%0.28755%0.553SS.*EExtended strand (participates in β ladder)trans-135.3123.8-177.8-50.2-177.8000107.8F494 S496 F499I485-F494 PolarHBondContact N-O 3.28Å; I485-F494 PolarHBondContact O-N 3.29Å; I485-S496 WeakPolarHBondContact CD1-OG 3.24Å; I485-F499 HydrophobicContact CB-CB 4.42Å; I485-F499 HydrophobicContact CB-CD2 3.64Å; I485-F499 HydrophobicContact CB-CE2 4.08Å; I485-F499 HydrophobicContact CB-CG 4.08Å; I485-F499 HydrophobicContact CD1-CB 4.47Å; I485-F499 HydrophobicContact CD1-CG 4.39Å; I485-F499 HydrophobicContact CG2-CD1 4.49Å; I485-F499 HydrophobicContact CG2-CD2 3.48Å; I485-F499 VanDerWaalsContact CG2-CD2 3.48Å; I485-F499 HydrophobicContact CG2-CE1 4.44Å; I485-F499 HydrophobicContact CG2-CE2 3.38Å; I485-F499 HydrophobicContact CG2-CG 4.05Å; I485-F499 HydrophobicContact CG2-CZ 3.91Å
486T62.4Low51.6Low70 Ų70102.7 Ų102.743%0.42954%0.541SS..EExtended strand (participates in β ladder)trans-77.1130175.9-38.90000110.4P488 N491 E492 L493T486-P488 WeakPolarHBondContact O-CD 3.45Å; T486-N491 VanDerWaalsContact CG2-O 3.25Å; T486-N491 WeakPolarHBondContact CG2-O 3.49Å; T486-E492 CarbonylContact C-O 3.56Å; T486-E492 WeakPolarHBondContact CA-O 3.37Å; T486-L493 HydrophobicContact CG2-CD2 4.46Å; T486-L493 HydrophobicContact CG2-CG 4.47Å; T486-L493 VanDerWaalsContact OG1-CD2 3.26Å; T486-L493 WeakPolarHBondContact OG1-CD2 3.48Å
487C62.4Low53Low0 Ų0101.3 Ų101.30%053%0.534CS..  trans-64.5122171.6174.40000110.6L489 C490 N491 E492 F494 H502 M503C487-L489 PolarHBondContact O-N 3Å; C487-L489 VanDerWaalsContact O-N 3.09Å; C487-L489 PolarHBondContact SG-N 3.22Å; C487-C490 WeakPolarHBondContact CB-SG 3.46Å; C487-C490 PolarHBondContact SG-N 2.75Å; C487-C490 VanDerWaalsContact SG-N 3.43Å; C487-C490 PolarHBondContact SG-SG 2.86Å; C487-N491 WeakPolarHBondContact O-CA 3.49Å; C487-N491 PolarHBondContact O-N 3.43Å; C487-E492 PolarHBondContact N-O 3.43Å; C487-F494 HydrophobicContact CB-CD2 4.12Å; C487-F494 HydrophobicContact CB-CE2 3.91Å; C487-H502 WeakPolarHBondContact CB-NE2 3.24Å; C487-H502 PolarHBondContact SG-NE2 3.47Å; C487-M503 WeakPolarHBondContact SG-CE 3.46Å
488P63.8Low54.6Low59 Ų5998.4 Ų98.438%0.38351%0.511SS..THydrogen-bonded Turntrans-75.36.1179.432.4-36.2000113.9T486 Y596T486-P488 WeakPolarHBondContact O-CD 3.45Å; P488-Y596 HydrophobicContact CG-CE2 4.07Å
489L61.4Low56.4Low57 Ų5792.5 Ų92.530%0.29847%0.474SS..THydrogen-bonded Turntrans-118.1-29.3-175.5-54.5-177.5000113.6C487 M503 H507 P606C487-L489 PolarHBondContact O-N 3Å; C487-L489 VanDerWaalsContact O-N 3.09Å; C487-L489 PolarHBondContact SG-N 3.22Å; L489-M503 HydrophobicContact CB-CE 4.43Å; L489-M503 HydrophobicContact CD1-CE 3.65Å; L489-M503 HydrophobicContact CG-CE 4.04Å; L489-H507 VanDerWaalsContact CB-CE1 3.49Å; L489-H507 WeakPolarHBondContact CB-CE1 3.49Å; L489-H507 HydrophobicContact CD1-CB 3.49Å; L489-H507 VanDerWaalsContact CD1-CB 3.49Å; L489-P606 HydrophobicContact CD2-CB 3.52Å; L489-P606 HydrophobicContact CD2-CG 3.83Å
490C64.6Low57.7Low45 Ų4592 Ų9230%0.30447%0.465SS..THydrogen-bonded Turntrans-120-6.8170.865.50000114.3C487 E492 H502C487-C490 WeakPolarHBondContact CB-SG 3.46Å; C487-C490 PolarHBondContact SG-N 2.75Å; C487-C490 VanDerWaalsContact SG-N 3.43Å; C487-C490 PolarHBondContact SG-SG 2.86Å; C490-E492 HydrophobicContact CB-CG 4.31Å; C490-E492 PolarHBondContact O-N 3.34Å; C490-E492 PolarHBondContact SG-OE2 2.91Å; C490-H502 VanDerWaalsContact SG-CE1 3.57Å
491N63.5Low58.9Low127 Ų12789.8 Ų89.868%0.67946%0.456SS*.  trans6312.9-174.7-58.8-35.5000116.1T486 C487T486-N491 VanDerWaalsContact CG2-O 3.25Å; T486-N491 WeakPolarHBondContact CG2-O 3.49Å; C487-N491 WeakPolarHBondContact O-CA 3.49Å; C487-N491 PolarHBondContact O-N 3.43Å
492E61.2Low60.4Low111 Ų11185 Ų8552%0.51943%0.425SS..  trans-80.5149.1175.4-60.9172.213900112.2T486 C487 C490 F494T486-E492 CarbonylContact C-O 3.56Å; T486-E492 WeakPolarHBondContact CA-O 3.37Å; C487-E492 PolarHBondContact N-O 3.43Å; C490-E492 HydrophobicContact CB-CG 4.31Å; C490-E492 PolarHBondContact O-N 3.34Å; C490-E492 PolarHBondContact SG-OE2 2.91Å; E492-F494 HydrophobicContact CB-CE2 3.6Å; E492-F494 HydrophobicContact CB-CZ 3.74Å; E492-F494 WeakPolarHBondContact O-CD2 3.44Å
493L54.6Low61.4Low109 Ų10977.7 Ų77.757%0.57139%0.394SS*.EExtended strand (participates in β ladder)trans-94.3118.3-176.7-83.8162.7000112W484 T486W484-L493 HydrophobicContact CB-CD2 4.39Å; W484-L493 HydrophobicContact CE3-CB 4.34Å; T486-L493 HydrophobicContact CG2-CD2 4.46Å; T486-L493 HydrophobicContact CG2-CG 4.47Å; T486-L493 VanDerWaalsContact OG1-CD2 3.26Å; T486-L493 WeakPolarHBondContact OG1-CD2 3.48Å
494F58.1Low62.1Low39 Ų3973.5 Ų73.517%0.17138%0.383CS..EExtended strand (participates in β ladder)trans-117.2144.4179-62.3-77.6000112.3W484 I485 C487 E492 F499 H502W484-F494 CarbonylContact C-O 3.56Å; W484-F494 WeakPolarHBondContact CA-O 3.33Å; I485-F494 PolarHBondContact N-O 3.28Å; I485-F494 PolarHBondContact O-N 3.29Å; C487-F494 HydrophobicContact CB-CD2 4.12Å; C487-F494 HydrophobicContact CB-CE2 3.91Å; E492-F494 HydrophobicContact CB-CE2 3.6Å; E492-F494 HydrophobicContact CB-CZ 3.74Å; E492-F494 WeakPolarHBondContact O-CD2 3.44Å; F494-F499 HydrophobicContact CB-CB 4.32Å; F494-H502 HydrophobicContact CD1-CB 4.38Å; F494-H502 HydrophobicContact CD2-CB 4.38Å; F494-H502 AromaticContact CD2-CD2 3.84Å; F494-H502 AromaticContact CD2-CG 3.92Å; F494-H502 HydrophobicContact CE1-CB 4.35Å; F494-H502 AromaticContact CE1-ND1 3.88Å; F494-H502 HydrophobicContact CE2-CB 4.34Å; F494-H502 AromaticContact CE2-CD2 3.49Å; F494-H502 VanDerWaalsContact CE2-CD2 3.49Å; F494-H502 WeakPolarHBondContact CE2-CD2 3.3Å; F494-H502 AromaticContact CE2-CE1 3.41Å; F494-H502 VanDerWaalsContact CE2-CE1 3.41Å; F494-H502 WeakPolarHBondContact CE2-CE1 3.4Å; F494-H502 AromaticContact CE2-CG 3.5Å; F494-H502 VanDerWaalsContact CE2-CG 3.5Å; F494-H502 AromaticContact CE2-ND1 3.45Å; F494-H502 WeakPolarHBondContact CE2-ND1 3.49Å; F494-H502 AromaticContact CE2-NE2 3.46Å; F494-H502 WeakPolarHBondContact CE2-NE2 3.42Å; F494-H502 HydrophobicContact CG-CB 4.41Å; F494-H502 HydrophobicContact CZ-CB 4.34Å; F494-H502 AromaticContact CZ-CE1 3.46Å; F494-H502 VanDerWaalsContact CZ-CE1 3.46Å; F494-H502 WeakPolarHBondContact CZ-CE1 3.32Å; F494-H502 AromaticContact CZ-CG 3.62Å; F494-H502 AromaticContact CZ-ND1 3.21Å; F494-H502 WeakPolarHBondContact CZ-ND1 3.49Å; F494-H502 AromaticContact CZ-NE2 4Å
495P53.2Low62.4Low33 Ų3369.4 Ų69.421%0.21438%0.384CS..EExtended strand (participates in β ladder)trans-57.3143.2164.5-24.935.9000111.2W484 N497 V498 F499W484-P495 HydrophobicContact CE3-CG 4.12Å; W484-P495 HydrophobicContact CH2-CG 4.06Å; W484-P495 HydrophobicContact CZ2-CG 4.45Å; W484-P495 HydrophobicContact CZ3-CG 3.89Å; P495-N497 WeakPolarHBondContact CB-OD1 3.1Å; P495-N497 PolarHBondContact O-N 3.49Å; P495-V498 HydrophobicContact CB-CG2 4.34Å; P495-V498 PolarHBondContact O-N 2.83Å; P495-F499 PolarHBondContact O-N 2.94Å
496S58.1Low62.1Low56 Ų5669.6 Ų69.639%0.39239%0.394SS..THydrogen-bonded Turntrans-57.4-18.9-174.8-1780000115.2R483 I485R483-S496 VanDerWaalsContact O-CB 3.31Å; R483-S496 WeakPolarHBondContact O-CB 3.39Å; R483-S496 PolarHBondContact O-N 3.38Å; I485-S496 WeakPolarHBondContact CD1-OG 3.24Å
497N57.2Low62.2Low133 Ų13368.8 Ų68.871%0.71139%0.386SS*.THydrogen-bonded Turntrans-92.5-2.9176.666.4-61.5000113.9P495P495-N497 WeakPolarHBondContact CB-OD1 3.1Å; P495-N497 PolarHBondContact O-N 3.49Å
498V62.1Low61.9Low60 Ų6074.5 Ų74.536%0.36441%0.412SS..THydrogen-bonded Turntrans-117.3-23.4178.5-172.40000111.1P495 D500 M501 H502P495-V498 HydrophobicContact CB-CG2 4.34Å; P495-V498 PolarHBondContact O-N 2.83Å; V498-D500 PolarHBondContact O-N 3.12Å; V498-M501 WeakPolarHBondContact O-CB 3.17Å; V498-M501 PolarHBondContact O-N 3.17Å; V498-M501 VanDerWaalsContact O-N 3.16Å; V498-H502 PolarHBondContact O-N 2.64Å
499F68.9Low61Low10 Ų1076.9 Ų76.94%0.04443%0.426CS..Hα-helixtrans-49.5-50.1177.6180-90.8000113.7I485 F494 P495 M501 H502 M503I485-F499 HydrophobicContact CB-CB 4.42Å; I485-F499 HydrophobicContact CB-CD2 3.64Å; I485-F499 HydrophobicContact CB-CE2 4.08Å; I485-F499 HydrophobicContact CB-CG 4.08Å; I485-F499 HydrophobicContact CD1-CB 4.47Å; I485-F499 HydrophobicContact CD1-CG 4.39Å; I485-F499 HydrophobicContact CG2-CD1 4.49Å; I485-F499 HydrophobicContact CG2-CD2 3.48Å; I485-F499 VanDerWaalsContact CG2-CD2 3.48Å; I485-F499 HydrophobicContact CG2-CE1 4.44Å; I485-F499 HydrophobicContact CG2-CE2 3.38Å; I485-F499 HydrophobicContact CG2-CG 4.05Å; I485-F499 HydrophobicContact CG2-CZ 3.91Å; F494-F499 HydrophobicContact CB-CB 4.32Å; P495-F499 PolarHBondContact O-N 2.94Å; F499-M501 PolarHBondContact O-N 3.34Å; F499-H502 PolarHBondContact O-N 2.95Å; F499-M503 HydrophobicContact CD1-CG 3.97Å; F499-M503 HydrophobicContact CE1-CG 3.61Å; F499-M503 HydrophobicContact CE1-SD 3.95Å; F499-M503 HydrophobicContact CE2-CG 4.47Å; F499-M503 HydrophobicContact CE2-SD 4.44Å; F499-M503 HydrophobicContact CZ-CG 3.89Å; F499-M503 HydrophobicContact CZ-SD 3.73Å; F499-M503 VanDerWaalsContact O-CG 3.25Å; F499-M503 WeakPolarHBondContact O-CG 3.38Å; F499-M503 PolarHBondContact O-N 3.42Å
500D65.1Low60.1Low113 Ų11383.5 Ų83.560%0.60445%0.452SS*.Hα-helixtrans-64.8-39.6-178.9-64.5-37.1000111.7V498 H502 M503 E504V498-D500 PolarHBondContact O-N 3.12Å; D500-H502 PolarHBondContact O-N 2.82Å; D500-M503 PolarHBondContact O-N 3.03Å; D500-E504 PolarHBondContact O-N 3.01Å
501M66Low58.9Low141 Ų14186.1 Ų86.170%0.69547%0.471SS*.Hα-helixtrans-61.7-43.5174.7-16982.373.400111.5V498 F499 E504 A505V498-M501 WeakPolarHBondContact O-CB 3.17Å; V498-M501 PolarHBondContact O-N 3.17Å; V498-M501 VanDerWaalsContact O-N 3.16Å; F499-M501 PolarHBondContact O-N 3.34Å; M501-E504 PolarHBondContact O-N 2.95Å; M501-A505 VanDerWaalsContact O-CB 3.24Å; M501-A505 WeakPolarHBondContact O-CB 3.44Å; M501-A505 PolarHBondContact O-N 3.42Å
502H68.8Low57.7Low22 Ų2285.8 Ų85.810%0.10247%0.474CS..Hα-helixtrans-63.8-42.5175162.985.4000111.6C487 C490 F494 V498 F499 D500 E504 A505 A506 H507C487-H502 WeakPolarHBondContact CB-NE2 3.24Å; C487-H502 PolarHBondContact SG-NE2 3.47Å; C490-H502 VanDerWaalsContact SG-CE1 3.57Å; F494-H502 HydrophobicContact CD1-CB 4.38Å; F494-H502 HydrophobicContact CD2-CB 4.38Å; F494-H502 AromaticContact CD2-CD2 3.84Å; F494-H502 AromaticContact CD2-CG 3.92Å; F494-H502 HydrophobicContact CE1-CB 4.35Å; F494-H502 AromaticContact CE1-ND1 3.88Å; F494-H502 HydrophobicContact CE2-CB 4.34Å; F494-H502 AromaticContact CE2-CD2 3.49Å; F494-H502 VanDerWaalsContact CE2-CD2 3.49Å; F494-H502 WeakPolarHBondContact CE2-CD2 3.3Å; F494-H502 AromaticContact CE2-CE1 3.41Å; F494-H502 VanDerWaalsContact CE2-CE1 3.41Å; F494-H502 WeakPolarHBondContact CE2-CE1 3.4Å; F494-H502 AromaticContact CE2-CG 3.5Å; F494-H502 VanDerWaalsContact CE2-CG 3.5Å; F494-H502 AromaticContact CE2-ND1 3.45Å; F494-H502 WeakPolarHBondContact CE2-ND1 3.49Å; F494-H502 AromaticContact CE2-NE2 3.46Å; F494-H502 WeakPolarHBondContact CE2-NE2 3.42Å; F494-H502 HydrophobicContact CG-CB 4.41Å; F494-H502 HydrophobicContact CZ-CB 4.34Å; F494-H502 AromaticContact CZ-CE1 3.46Å; F494-H502 VanDerWaalsContact CZ-CE1 3.46Å; F494-H502 WeakPolarHBondContact CZ-CE1 3.32Å; F494-H502 AromaticContact CZ-CG 3.62Å; F494-H502 AromaticContact CZ-ND1 3.21Å; F494-H502 WeakPolarHBondContact CZ-ND1 3.49Å; F494-H502 AromaticContact CZ-NE2 4Å; V498-H502 PolarHBondContact O-N 2.64Å; F499-H502 PolarHBondContact O-N 2.95Å; D500-H502 PolarHBondContact O-N 2.82Å; H502-E504 VanDerWaalsContact C-N 3.31Å; H502-E504 PolarHBondContact O-N 2.83Å; H502-A505 PolarHBondContact O-N 2.98Å; H502-A506 WeakPolarHBondContact O-CB 3.41Å; H502-A506 PolarHBondContact O-N 2.82Å; H502-H507 AromaticContact CE1-CD2 3.88Å; H502-H507 AromaticContact CE1-NE2 3.69Å; H502-H507 AromaticContact NE2-CD2 3.39Å; H502-H507 PolarHBondContact NE2-CD2 3.42Å; H502-H507 AromaticContact NE2-NE2 3.4Å; H502-H507 PolarHBondContact NE2-NE2 3.04Å
503M67.6Low56.5Low25 Ų2586 Ų8612%0.12350%0.495CS..Hα-helixtrans-61.6-38.1177.5-68.1-90.471.600112.3C487 L489 F499 D500 H507C487-M503 WeakPolarHBondContact SG-CE 3.46Å; L489-M503 HydrophobicContact CB-CE 4.43Å; L489-M503 HydrophobicContact CD1-CE 3.65Å; L489-M503 HydrophobicContact CG-CE 4.04Å; F499-M503 HydrophobicContact CD1-CG 3.97Å; F499-M503 HydrophobicContact CE1-CG 3.61Å; F499-M503 HydrophobicContact CE1-SD 3.95Å; F499-M503 HydrophobicContact CE2-CG 4.47Å; F499-M503 HydrophobicContact CE2-SD 4.44Å; F499-M503 HydrophobicContact CZ-CG 3.89Å; F499-M503 HydrophobicContact CZ-SD 3.73Å; F499-M503 VanDerWaalsContact O-CG 3.25Å; F499-M503 WeakPolarHBondContact O-CG 3.38Å; F499-M503 PolarHBondContact O-N 3.42Å; D500-M503 PolarHBondContact O-N 3.03Å; M503-H507 HydrophobicContact CE-CB 4.25Å
504E66.4Low56.2Low111 Ų11183.6 Ų83.652%0.51949%0.487SS..Hα-helixtrans-79.8-27.1176.7-65.8-158.8148.500113.8D500 M501 H502 Q508D500-E504 PolarHBondContact O-N 3.01Å; M501-E504 PolarHBondContact O-N 2.95Å; H502-E504 VanDerWaalsContact C-N 3.31Å; H502-E504 PolarHBondContact O-N 2.83Å; E504-Q508 WeakPolarHBondContact O-CB 3.4Å; E504-Q508 PolarHBondContact O-NE2 3.35Å
505A62.8Low56.2Low80 Ų8091 Ų9166%0.66152%0.519SS*.Hα-helixtrans-89.9-47.6-178.600000114.3M501 H502M501-A505 VanDerWaalsContact O-CB 3.24Å; M501-A505 WeakPolarHBondContact O-CB 3.44Å; M501-A505 PolarHBondContact O-N 3.42Å; H502-A505 PolarHBondContact O-N 2.98Å
506A56.1Low56.9Low60 Ų6092 Ų9250%0.49653%0.527SS..Hα-helixtrans-87.6-30.4-170.500000113.6H502H502-A506 WeakPolarHBondContact O-CB 3.41Å; H502-A506 PolarHBondContact O-N 2.82Å
507H63.4Low57.9Low54 Ų5492.7 Ų92.725%0.2552%0.524CS..  trans-118.425.6-169.3-65.7-67.8000113.9L489 H502 M503 T509L489-H507 VanDerWaalsContact CB-CE1 3.49Å; L489-H507 WeakPolarHBondContact CB-CE1 3.49Å; L489-H507 HydrophobicContact CD1-CB 3.49Å; L489-H507 VanDerWaalsContact CD1-CB 3.49Å; H502-H507 AromaticContact CE1-CD2 3.88Å; H502-H507 AromaticContact CE1-NE2 3.69Å; H502-H507 AromaticContact NE2-CD2 3.39Å; H502-H507 PolarHBondContact NE2-CD2 3.42Å; H502-H507 AromaticContact NE2-NE2 3.4Å; H502-H507 PolarHBondContact NE2-NE2 3.04Å; M503-H507 HydrophobicContact CE-CB 4.25Å; H507-T509 PolarHBondContact O-N 3.39Å
508Q56.5Low59.1Low119 Ų11988.4 Ų88.456%0.55650%0.504SS*.  trans-7783.2-178.5-153.7176.5108.700112.1E504 K510E504-Q508 WeakPolarHBondContact O-CB 3.4Å; E504-Q508 PolarHBondContact O-NE2 3.35Å; Q508-K510 PolarHBondContact O-N 3.14Å
509T45.7Very low60.4Low109 Ų10985.8 Ų85.867%0.66949%0.488SS*.  trans-56113.1171.4-37.60000109.8H507 S511H507-T509 PolarHBondContact O-N 3.39Å; T509-S511 VanDerWaalsContact C-N 3.32Å; T509-S511 PolarHBondContact O-N 3.01Å
510K41.5Very low61.3Low197 Ų19785.3 Ų85.386%0.85749%0.486SS*.  trans-71.785178.2-69.3-177.9179.2177.70110.3Q508 T512Q508-K510 PolarHBondContact O-N 3.14Å; K510-T512 PolarHBondContact O-N 2.98Å
511S40.7Very low62.5Low99 Ų9979.9 Ų79.969%0.69246%0.457SS*.  trans-62.6115.8168.552.90000109.6T509T509-S511 VanDerWaalsContact C-N 3.32Å; T509-S511 PolarHBondContact O-N 3.01Å
512T37.9Very low63.7Low121 Ų12177.4 Ų77.474%0.74244%0.44SS*.  trans-59.7150.4169.242.90000110.3K510 S514K510-T512 PolarHBondContact O-N 2.98Å; T512-S514 PolarHBondContact O-N 3.28Å
513A36.8Very low64.7Low116 Ų11676.4 Ų76.496%0.95944%0.436SS*.SBendtrans-7761.5-16500000114.3
514S47.7Very low65.5Low58 Ų5877.4 Ų77.441%0.40645%0.448SS..  trans-100.1143.1164.6590000110.6T512 S516T512-S514 PolarHBondContact O-N 3.28Å; S514-S516 PolarHBondContact O-N 3.34Å
515K58.5Low66.6Low194 Ų19473 Ų7384%0.84343%0.427SS*.  trans-66108.6172.9-69.5176.11801750108.5A622 E623K515-A622 WeakPolarHBondContact O-CB 3.49Å; K515-E623 PolarHBondContact O-N 2.98Å
516S67Low67.8Low55 Ų5569.2 Ų69.239%0.38540%0.396SS..EExtended strand (participates in β ladder)trans-124.8133.3176.253.20000111S514 E623S514-S516 PolarHBondContact O-N 3.34Å; S516-E623 CarbonylContact C-O 3.48Å; S516-E623 WeakPolarHBondContact CA-O 3.45Å; S516-E623 WeakPolarHBondContact CB-O 3.38Å
517E78.8Confident69.2Low69 Ų6971 Ų7132%0.32239%0.392SS..EExtended strand (participates in β ladder)trans-99.6121.7-179.6-66.6-168.2120.300109.7K576 A622 E623 V624 N625E517-K576 WeakPolarHBondContact OE1-CE 3.29Å; E517-K576 IonicContact OE1-NZ 3.08Å; E517-K576 PolarHBondContact OE1-NZ 2.88Å; E517-K576 IonicContact OE2-NZ 2.6Å; E517-A622 HydrophobicContact CG-CB 4.42Å; E517-E623 PolarHBondContact N-O 3.15Å; E517-V624 WeakPolarHBondContact O-CA 3.2Å; E517-N625 PolarHBondContact O-N 3.36Å
518S83.3Confident70.2Confident43 Ų4371 Ų7130%0.30139%0.392SS..EExtended strand (participates in β ladder)trans-95.3126.7175.165.20000111.3I603 N625S518-I603 PolarHBondContact OG-N 2.89Å; S518-N625 WeakPolarHBondContact CA-O 3.44Å
519V88.4Confident71.6Confident5 Ų567.7 Ų67.73%0.0338%0.377CS..EExtended strand (participates in β ladder)trans-140.1146174.976.90000112L571 V572 V575 V624 N625 L626 A627V519-L571 HydrophobicContact CG1-CD2 4.35Å; V519-L571 HydrophobicContact CG2-CG 4.47Å; V519-V572 HydrophobicContact CB-CG2 4.03Å; V519-V572 HydrophobicContact CG1-CG2 3.68Å; V519-V572 HydrophobicContact CG2-CG2 4.41Å; V519-V575 HydrophobicContact CG2-CB 3.78Å; V519-V575 HydrophobicContact CG2-CG1 3.87Å; V519-V575 HydrophobicContact CG2-CG2 3.75Å; V519-V624 HydrophobicContact CG1-CG1 4.45Å; V519-N625 PolarHBondContact N-O 2.96Å; V519-L626 HydrophobicContact CG1-CD2 3.37Å; V519-L626 HydrophobicContact CG1-CG 4.33Å; V519-L626 WeakPolarHBondContact O-CA 3.33Å; V519-A627 PolarHBondContact O-N 3.34Å
520A87.8Confident73Confident0 Ų068.9 Ų68.90%039%0.386CS..EExtended strand (participates in β ladder)trans-112.4138.4176.900000111.3L559 L589 I595 I603 A627A520-L559 HydrophobicContact CB-CD1 3.54Å; A520-L589 HydrophobicContact CB-CD1 4.4Å; A520-I595 HydrophobicContact CB-CD1 3.84Å; A520-I603 HydrophobicContact CB-CD1 3.82Å; A520-A627 VanDerWaalsContact CA-O 3.31Å; A520-A627 WeakPolarHBondContact CA-O 3.48Å; A520-A627 HydrophobicContact CB-CB 4.09Å
521A90.7Very high74.5Confident0 Ų064 Ų640%037%0.37CS..EExtended strand (participates in β ladder)trans-151.8158.4-174.900000112.8L556 N557 L571 A627 L628 V629A521-L556 HydrophobicContact CB-CB 4.39Å; A521-N557 CarbonylContact C-O 3.09Å; A521-N557 WeakPolarHBondContact CA-O 3.49Å; A521-N557 WeakPolarHBondContact CB-O 3.18Å; A521-L571 HydrophobicContact CB-CD1 4.08Å; A521-L571 HydrophobicContact CB-CD2 3.6Å; A521-L571 HydrophobicContact CB-CG 4.44Å; A521-A627 PolarHBondContact N-O 3.45Å; A521-L628 HydrophobicContact CB-CD2 4.1Å; A521-L628 WeakPolarHBondContact O-CA 3.4Å; A521-V629 PolarHBondContact O-N 2.78Å
522R90.7Very high75.9Confident89 Ų8967.5 Ų67.534%0.33637%0.372SS..EExtended strand (participates in β ladder)trans-95.8116.9174.7-160.2177.4-172.1178.53.2111.5N557 L559 V629 T630 S631R522-N557 HydrophobicContact CB-CB 4.28Å; R522-N557 PolarHBondContact N-O 3.39Å; R522-N557 PolarHBondContact O-N 3.03Å; R522-N557 PolarHBondContact O-ND2 2.94Å; R522-L559 HydrophobicContact CB-CD2 3.87Å; R522-V629 CarbonylContact C-O 3.52Å; R522-V629 WeakPolarHBondContact CA-O 3.33Å; R522-V629 HydrophobicContact CG-CB 4.33Å; R522-V629 WeakPolarHBondContact CG-O 3.21Å; R522-T630 PolarHBondContact NE-O 3.34Å; R522-S631 PolarHBondContact NH2-O 3.12Å; R522-S631 VanDerWaalsContact NH2-O 3.15Å
523A89.8Confident77.9Confident0 Ų064 Ų640%035%0.351CS..  trans-109.566.3177.700000110F525 L526 L556 L628 V629A523-F525 HydrophobicContact CB-CD1 4.5Å; A523-F525 HydrophobicContact CB-CE1 3.92Å; A523-F525 HydrophobicContact CB-CZ 4.22Å; A523-F525 PolarHBondContact O-N 3.04Å; A523-L526 HydrophobicContact CB-CB 4.45Å; A523-L526 HydrophobicContact CB-CD1 3.76Å; A523-L526 HydrophobicContact CB-CG 4.01Å; A523-L526 PolarHBondContact O-N 3.24Å; A523-L556 HydrophobicContact CB-CD2 3.83Å; A523-L628 HydrophobicContact CB-CB 4.15Å; A523-L628 HydrophobicContact CB-CD1 4.01Å; A523-L628 HydrophobicContact CB-CD2 4.37Å; A523-L628 HydrophobicContact CB-CG 4.42Å; A523-V629 PolarHBondContact N-O 2.95Å
524A86.1Confident80.1Confident47 Ų4758.5 Ų58.539%0.38831%0.306SS..THydrogen-bonded Turntrans-64.2-2-174.900000115.3
525F87.6Confident81.9Confident18 Ų1859.3 Ų59.38%0.07930%0.302CS..THydrogen-bonded Turntrans-94.4-1171.465.2-86.8000113.2A523 C536 L537 T538 H551 L552 H554 G555 L556A523-F525 HydrophobicContact CB-CD1 4.5Å; A523-F525 HydrophobicContact CB-CE1 3.92Å; A523-F525 HydrophobicContact CB-CZ 4.22Å; A523-F525 PolarHBondContact O-N 3.04Å; F525-C536 CarbonylContact O-C 3.48Å; F525-C536 WeakPolarHBondContact O-CA 3.09Å; F525-L537 WeakPolarHBondContact O-CB 3.48Å; F525-L537 PolarHBondContact O-N 3.46Å; F525-T538 WeakPolarHBondContact CB-OG1 3.47Å; F525-H551 WeakPolarHBondContact CE2-O 3.16Å; F525-H551 WeakPolarHBondContact CZ-O 3.43Å; F525-L552 HydrophobicContact CZ-CD2 4.49Å; F525-H554 HydrophobicContact CD1-CB 4.17Å; F525-H554 HydrophobicContact CD2-CB 3.88Å; F525-H554 AromaticContact CD2-CD2 3.91Å; F525-H554 HydrophobicContact CE1-CB 4.28Å; F525-H554 HydrophobicContact CE2-CB 3.98Å; F525-H554 HydrophobicContact CG-CB 3.99Å; F525-H554 HydrophobicContact CZ-CB 4.2Å; F525-G555 VanDerWaalsContact CE1-O 3.26Å; F525-G555 WeakPolarHBondContact CE1-O 3.49Å; F525-L556 HydrophobicContact CE1-CD2 4.15Å; F525-L556 HydrophobicContact CZ-CD2 4.25Å
526L88.2Confident83.2Confident1 Ų150 Ų501%0.00526%0.261CS..EExtended strand (participates in β ladder)trans-105.1137.1175.5-59.2-178000110.3A523 V534 K535 L543 L552 L628 T630 I636 F638A523-L526 HydrophobicContact CB-CB 4.45Å; A523-L526 HydrophobicContact CB-CD1 3.76Å; A523-L526 HydrophobicContact CB-CG 4.01Å; A523-L526 PolarHBondContact O-N 3.24Å; L526-V534 HydrophobicContact CB-CG1 4.04Å; L526-V534 HydrophobicContact CD1-CG1 4.21Å; L526-V534 HydrophobicContact CD2-CG1 3.96Å; L526-V534 HydrophobicContact CG-CG1 4.3Å; L526-K535 WeakPolarHBondContact CA-O 3.05Å; L526-L543 HydrophobicContact CD2-CD1 3.5Å; L526-L543 VanDerWaalsContact CD2-CD1 3.5Å; L526-L552 HydrophobicContact CD1-CD2 4.28Å; L526-L628 HydrophobicContact CD1-CD1 3.78Å; L526-T630 WeakPolarHBondContact O-CB 3.46Å; L526-T630 WeakPolarHBondContact O-CG2 3.25Å; L526-I636 HydrophobicContact CB-CD1 4.48Å; L526-F638 HydrophobicContact CD1-CE2 4.38Å
527K86.1Confident84.1Confident97 Ų9751 Ų5142%0.42226%0.262SS..EExtended strand (participates in β ladder)trans-119.8133.1164.2-179.4162.1-176.4168.20108.9K535 L537K527-K535 PolarHBondContact N-O 2.72Å; K527-K535 PolarHBondContact O-N 3.37Å; K527-L537 HydrophobicContact CB-CD1 4.46Å; K527-L537 HydrophobicContact CB-CD2 4.07Å; K527-L537 HydrophobicContact CB-CG 4.41Å
528K85.3Confident84.2Confident54 Ų5452.1 Ų52.124%0.23527%0.274CS..EExtended strand (participates in β ladder)trans-72.9133169.6-155.2171.7-162.9162.60107.9D609 L635 I636K528-D609 WeakPolarHBondContact CE-OD1 3.48Å; K528-D609 IonicContact NZ-OD1 2.72Å; K528-D609 PolarHBondContact NZ-OD1 2.72Å; K528-D609 IonicContact NZ-OD2 2.64Å; K528-D609 PolarHBondContact NZ-OD2 2.88Å; K528-L635 PolarHBondContact NZ-O 3.31Å; K528-I636 HydrophobicContact CB-CD1 3.99Å; K528-I636 HydrophobicContact CB-CG1 4.27Å; K528-I636 HydrophobicContact CD-CG1 4.13Å; K528-I636 HydrophobicContact CG-CD1 4.3Å; K528-I636 HydrophobicContact CG-CG1 4.3Å
529M84.5Confident84Confident50 Ų5052.7 Ų52.725%0.24628%0.277CS..  trans-99.2152.7177.4-63.9-67.3-61.600109.4D531 K532 T533 K535 L542M529-D531 WeakPolarHBondContact CB-OD1 3.14Å; M529-D531 PolarHBondContact O-N 3.12Å; M529-K532 WeakPolarHBondContact O-CA 3.49Å; M529-K532 PolarHBondContact O-N 2.98Å; M529-T533 WeakPolarHBondContact CB-O 3.38Å; M529-T533 WeakPolarHBondContact CB-OG1 3.47Å; M529-T533 PolarHBondContact N-O 3.16Å; M529-K535 HydrophobicContact CG-CB 3.92Å; M529-K535 HydrophobicContact SD-CB 3.97Å; M529-K535 HydrophobicContact SD-CD 3.83Å; M529-L542 HydrophobicContact CG-CD2 4.14Å
530P74.9Confident83.7Confident133 Ų13360.7 Ų60.786%0.86431%0.311SS*.THydrogen-bonded Turntrans-66-20.7-177.726.4-35.3000113.5K532P530-K532 PolarHBondContact O-N 2.94Å
531D73.6Confident83.3Confident95 Ų9564.7 Ų64.751%0.50833%0.332SS..THydrogen-bonded Turntrans-76.911.7171.464.73.6000113.7M529 T533M529-D531 WeakPolarHBondContact CB-OD1 3.14Å; M529-D531 PolarHBondContact O-N 3.12Å; D531-T533 PolarHBondContact O-N 2.91Å; D531-T533 VanDerWaalsContact OD1-CB 3.26Å; D531-T533 WeakPolarHBondContact OD1-CB 3.45Å; D531-T533 WeakPolarHBondContact OD1-CG2 3.38Å; D531-T533 PolarHBondContact OD1-N 3.38Å; D531-T533 PolarHBondContact OD1-OG1 3.27Å; D531-T533 PolarHBondContact OD2-OG1 2.89Å
532K70.4Confident82.9Confident172 Ų17268.7 Ų68.775%0.74835%0.353SS*.SBendtrans64.92.2-172.5-54.7176.7-179.8177.10115.1M529 P530M529-K532 WeakPolarHBondContact O-CA 3.49Å; M529-K532 PolarHBondContact O-N 2.98Å; P530-K532 PolarHBondContact O-N 2.94Å
533T79.7Confident82.3Confident47 Ų4765 Ų6529%0.28834%0.339SS..  trans-74.9164.8173.372.90000111.5M529 D531M529-T533 WeakPolarHBondContact CB-O 3.38Å; M529-T533 WeakPolarHBondContact CB-OG1 3.47Å; M529-T533 PolarHBondContact N-O 3.16Å; D531-T533 PolarHBondContact O-N 2.91Å; D531-T533 VanDerWaalsContact OD1-CB 3.26Å; D531-T533 WeakPolarHBondContact OD1-CB 3.45Å; D531-T533 WeakPolarHBondContact OD1-CG2 3.38Å; D531-T533 PolarHBondContact OD1-N 3.38Å; D531-T533 PolarHBondContact OD1-OG1 3.27Å; D531-T533 PolarHBondContact OD2-OG1 2.89Å
534V84Confident81.4Confident2 Ų269.3 Ų69.31%0.01237%0.366CS..EExtended strand (participates in β ladder)trans-114.8128.7176.6-172.90000108.9L526 L543 V610 I636 F638L526-V534 HydrophobicContact CB-CG1 4.04Å; L526-V534 HydrophobicContact CD1-CG1 4.21Å; L526-V534 HydrophobicContact CD2-CG1 3.96Å; L526-V534 HydrophobicContact CG-CG1 4.3Å; V534-L543 HydrophobicContact CB-CB 4.5Å; V534-L543 HydrophobicContact CB-CD1 4.5Å; V534-L543 HydrophobicContact CG1-CD1 4.16Å; V534-L543 VanDerWaalsContact O-CB 3.26Å; V534-L543 WeakPolarHBondContact O-CB 3.35Å; V534-L543 VanDerWaalsContact O-CG 3.31Å; V534-L543 WeakPolarHBondContact O-CG 2.97Å; V534-L543 PolarHBondContact O-N 2.95Å; V534-V610 HydrophobicContact CG2-CG2 3.98Å; V534-I636 HydrophobicContact CG1-CD1 3.88Å; V534-I636 HydrophobicContact CG2-CD1 4.18Å; V534-I636 HydrophobicContact CG2-CG2 3.94Å; V534-F638 HydrophobicContact CG2-CZ 4.41Å
535K84.3Confident80.6Confident74 Ų7472.5 Ų72.532%0.32237%0.373SS..EExtended strand (participates in β ladder)trans-105.4125.4179.6-168.1168.6-174.1172.50110.9L526 K527 M529 L537 L542L526-K535 WeakPolarHBondContact CA-O 3.05Å; K527-K535 PolarHBondContact N-O 2.72Å; K527-K535 PolarHBondContact O-N 3.37Å; M529-K535 HydrophobicContact CG-CB 3.92Å; M529-K535 HydrophobicContact SD-CB 3.97Å; M529-K535 HydrophobicContact SD-CD 3.83Å; K535-L537 PolarHBondContact O-N 3.27Å; K535-L542 HydrophobicContact CB-CD2 3.89Å; K535-L542 HydrophobicContact CD-CD2 3.99Å; K535-L542 HydrophobicContact CG-CD2 3.92Å
536C86.3Confident79.5Confident0 Ų083 Ų830%041%0.412CS..EExtended strand (participates in β ladder)trans-78.6115.4167.3176.20000109.4F525 T538 C539 K540 I541 L543 H554F525-C536 CarbonylContact O-C 3.48Å; F525-C536 WeakPolarHBondContact O-CA 3.09Å; C536-T538 PolarHBondContact SG-N 3.38Å; C536-C539 HydrophobicContact CB-CB 4.41Å; C536-C539 PolarHBondContact SG-N 3.12Å; C536-K540 CarbonylContact O-C 3.25Å; C536-K540 WeakPolarHBondContact O-CA 2.99Å; C536-K540 PolarHBondContact O-N 3.2Å; C536-I541 PolarHBondContact N-O 2.9Å; C536-I541 PolarHBondContact O-N 3.44Å; C536-L543 HydrophobicContact CB-CD1 3.92Å; C536-L543 HydrophobicContact CB-CD2 3.8Å; C536-L543 HydrophobicContact CB-CG 4.09Å; C536-H554 PolarHBondContact SG-CD2 3.32Å; C536-H554 PolarHBondContact SG-NE2 2.82Å; C536-H554 VanDerWaalsContact SG-NE2 3.41Å
537L85.2Confident78.5Confident76 Ų7685.3 Ų85.340%0.39843%0.426SS..THydrogen-bonded Turntrans-68.4-34.5176.8-57.8179.2000111.9F525 K527 K535F525-L537 WeakPolarHBondContact O-CB 3.48Å; F525-L537 PolarHBondContact O-N 3.46Å; K527-L537 HydrophobicContact CB-CD1 4.46Å; K527-L537 HydrophobicContact CB-CD2 4.07Å; K527-L537 HydrophobicContact CB-CG 4.41Å; K535-L537 PolarHBondContact O-N 3.27Å
538T82.4Confident78Confident92 Ų9280.7 Ų80.756%0.56441%0.406SS*.THydrogen-bonded Turntrans-64.8-44.8178.8-53.90000112.7F525 C536F525-T538 WeakPolarHBondContact CB-OG1 3.47Å; C536-T538 PolarHBondContact SG-N 3.38Å
539C78.9Confident77.6Confident54 Ų5479.2 Ų79.237%0.36540%0.4SS..THydrogen-bonded Turntrans-93.1-14178.1-78.30000113.8C536 I541 H554C536-C539 HydrophobicContact CB-CB 4.41Å; C536-C539 PolarHBondContact SG-N 3.12Å; C539-I541 HydrophobicContact CB-CB 4.17Å; C539-I541 HydrophobicContact CB-CD1 3.99Å; C539-I541 HydrophobicContact CB-CG1 4.06Å; C539-I541 PolarHBondContact O-N 3.42Å; C539-H554 PolarHBondContact SG-CE1 2.93Å; C539-H554 PolarHBondContact SG-NE2 2.67Å
540K81.8Confident77.2Confident174 Ų17481.4 Ų81.476%0.75741%0.409SS*.THydrogen-bonded Turntrans59.520-168.4-54.2-173.2177.9-171.90114.8C536C536-K540 CarbonylContact O-C 3.25Å; C536-K540 WeakPolarHBondContact O-CA 2.99Å; C536-K540 PolarHBondContact O-N 3.2Å
541I79.8Confident77.3Confident83 Ų8375.9 Ų75.943%0.42637%0.372SS..EExtended strand (participates in β ladder)trans-98.4140.1-176.3-69.5173.5000110.6C536 C539 L543C536-I541 PolarHBondContact N-O 2.9Å; C536-I541 PolarHBondContact O-N 3.44Å; C539-I541 HydrophobicContact CB-CB 4.17Å; C539-I541 HydrophobicContact CB-CD1 3.99Å; C539-I541 HydrophobicContact CB-CG1 4.06Å; C539-I541 PolarHBondContact O-N 3.42Å; I541-L543 HydrophobicContact CG2-CD2 4.31Å
542L80.9Confident77.7Confident85 Ų8571.6 Ų71.645%0.44535%0.349SS..EExtended strand (participates in β ladder)trans-76.6129.5165.6-64.5176.7000109.7M529 K535M529-L542 HydrophobicContact CG-CD2 4.14Å; K535-L542 HydrophobicContact CB-CD2 3.89Å; K535-L542 HydrophobicContact CD-CD2 3.99Å; K535-L542 HydrophobicContact CG-CD2 3.92Å
543L78.6Confident78.1Confident11 Ų1166.8 Ų66.86%0.05833%0.331CS..EExtended strand (participates in β ladder)trans-95.5109.6-169-53.5179.5000110L526 V534 C536 I541 V548 H551L526-L543 HydrophobicContact CD2-CD1 3.5Å; L526-L543 VanDerWaalsContact CD2-CD1 3.5Å; V534-L543 HydrophobicContact CB-CB 4.5Å; V534-L543 HydrophobicContact CB-CD1 4.5Å; V534-L543 HydrophobicContact CG1-CD1 4.16Å; V534-L543 VanDerWaalsContact O-CB 3.26Å; V534-L543 WeakPolarHBondContact O-CB 3.35Å; V534-L543 VanDerWaalsContact O-CG 3.31Å; V534-L543 WeakPolarHBondContact O-CG 2.97Å; V534-L543 PolarHBondContact O-N 2.95Å; C536-L543 HydrophobicContact CB-CD1 3.92Å; C536-L543 HydrophobicContact CB-CD2 3.8Å; C536-L543 HydrophobicContact CB-CG 4.09Å; I541-L543 HydrophobicContact CG2-CD2 4.31Å; L543-V548 HydrophobicContact CB-CB 4.29Å; L543-V548 HydrophobicContact CB-CG1 3.99Å; L543-V548 HydrophobicContact CB-CG2 3.84Å; L543-V548 HydrophobicContact CD1-CG1 3.8Å; L543-V548 HydrophobicContact CG-CG1 4.49Å; L543-H551 HydrophobicContact CD1-CB 4.15Å; L543-H551 HydrophobicContact CD2-CB 3.81Å; L543-H551 WeakPolarHBondContact CD2-ND1 3.39Å
544T72Confident78.1Confident91 Ų9167.5 Ų67.556%0.55833%0.331SS*.  trans-87.3152.616962.90000110.3R546 V547 V548T544-R546 PolarHBondContact O-N 3.33Å; T544-V547 WeakPolarHBondContact O-CG2 3.43Å; T544-V547 PolarHBondContact O-N 3.21Å; T544-V548 WeakPolarHBondContact O-CG2 3.39Å; T544-V548 PolarHBondContact O-N 3.43Å
545E68.9Low78.1Confident114 Ų11467.5 Ų67.553%0.53333%0.331SS..THydrogen-bonded Turntrans-42.6-38.9-174.8-63.7-179.1141.500114.4V547 V610 N611 T612E545-V547 VanDerWaalsContact C-N 3.35Å; E545-V547 PolarHBondContact O-N 2.85Å; E545-V610 HydrophobicContact CG-CG1 4.35Å; E545-N611 WeakPolarHBondContact CB-O 3.35Å; E545-T612 WeakPolarHBondContact O-CB 3.32Å; E545-T612 PolarHBondContact O-OG1 2.86Å
546R64Low78.3Confident237 Ų23764.1 Ų64.189%0.89432%0.317SS*.THydrogen-bonded Turntrans-74.7-15.1-178-59.5-176.1-176.6-172.90.4115.1T544T544-R546 PolarHBondContact O-N 3.33Å
547V67.1Low78.5Confident51 Ų5166.3 Ų66.331%0.30933%0.329SS..THydrogen-bonded Turntrans-121.9-8-177.3-56.50000114.1T544 E545 F549 Q550 H551T544-V547 WeakPolarHBondContact O-CG2 3.43Å; T544-V547 PolarHBondContact O-N 3.21Å; E545-V547 VanDerWaalsContact C-N 3.35Å; E545-V547 PolarHBondContact O-N 2.85Å; V547-F549 VanDerWaalsContact C-N 3.33Å; V547-F549 PolarHBondContact O-N 3.09Å; V547-Q550 PolarHBondContact O-N 3.18Å; V547-H551 PolarHBondContact O-ND1 3.48Å
548V76.2Confident78.7Confident0 Ų063 Ų630%031%0.312CS..Hα-helixtrans-61.7-42.4-174.5-160.30000111.9L543 T544 Q550 H551 L552 V610 F638L543-V548 HydrophobicContact CB-CB 4.29Å; L543-V548 HydrophobicContact CB-CG1 3.99Å; L543-V548 HydrophobicContact CB-CG2 3.84Å; L543-V548 HydrophobicContact CD1-CG1 3.8Å; L543-V548 HydrophobicContact CG-CG1 4.49Å; T544-V548 WeakPolarHBondContact O-CG2 3.39Å; T544-V548 PolarHBondContact O-N 3.43Å; V548-Q550 VanDerWaalsContact C-N 3.3Å; V548-Q550 PolarHBondContact O-N 3.23Å; V548-H551 CarbonylContact O-C 3.6Å; V548-H551 WeakPolarHBondContact O-CA 3.21Å; V548-H551 WeakPolarHBondContact O-CB 3.24Å; V548-H551 PolarHBondContact O-N 3.38Å; V548-L552 PolarHBondContact O-N 2.78Å; V548-V610 HydrophobicContact CG2-CG1 3.91Å; V548-F638 HydrophobicContact CB-CE1 4.13Å; V548-F638 HydrophobicContact CG1-CE1 3.43Å; V548-F638 VanDerWaalsContact CG1-CE1 3.43Å; V548-F638 HydrophobicContact CG1-CZ 3.68Å
549F77.2Confident78.9Confident23 Ų2359.1 Ų59.110%0.10129%0.288CS..Hα-helixtrans-53.9-42.6178.4175.3-102.1000113.2V547 H551 L552 A614 I618 L640V547-F549 VanDerWaalsContact C-N 3.33Å; V547-F549 PolarHBondContact O-N 3.09Å; F549-H551 PolarHBondContact O-N 3.37Å; F549-L552 WeakPolarHBondContact O-CB 3.49Å; F549-L552 PolarHBondContact O-N 2.97Å; F549-L552 VanDerWaalsContact O-N 3.11Å; F549-A614 HydrophobicContact CB-CB 4.25Å; F549-A614 HydrophobicContact CD1-CB 3.72Å; F549-A614 HydrophobicContact CD2-CB 3.35Å; F549-A614 HydrophobicContact CE1-CB 3.85Å; F549-A614 HydrophobicContact CE2-CB 3.49Å; F549-A614 VanDerWaalsContact CE2-CB 3.49Å; F549-A614 HydrophobicContact CG-CB 3.46Å; F549-A614 VanDerWaalsContact CG-CB 3.46Å; F549-A614 HydrophobicContact CZ-CB 3.74Å; F549-I618 HydrophobicContact CE1-CD1 3.91Å; F549-I618 HydrophobicContact CE2-CG2 4.31Å; F549-I618 HydrophobicContact CZ-CB 3.91Å; F549-I618 HydrophobicContact CZ-CD1 3.75Å; F549-I618 HydrophobicContact CZ-CG1 4.43Å; F549-I618 HydrophobicContact CZ-CG2 3.74Å; F549-L640 HydrophobicContact CD2-CD2 4.16Å
550Q75Confident79.1Confident95 Ų9562.5 Ų62.544%0.44429%0.293SS..Hα-helixtrans-63.3-25.6178.1-171.1172.645.400112.6V547 V548 L553V547-Q550 PolarHBondContact O-N 3.18Å; V548-Q550 VanDerWaalsContact C-N 3.3Å; V548-Q550 PolarHBondContact O-N 3.23Å; Q550-L553 WeakPolarHBondContact O-CB 3.43Å
551H77.5Confident79.2Confident18 Ų1856.2 Ų56.28%0.08327%0.271CS..Hα-helixtrans-89.1-19.8177.3-63.482.1000112.8F525 L543 V547 V548 F549 L553 H554F525-H551 WeakPolarHBondContact CE2-O 3.16Å; F525-H551 WeakPolarHBondContact CZ-O 3.43Å; L543-H551 HydrophobicContact CD1-CB 4.15Å; L543-H551 HydrophobicContact CD2-CB 3.81Å; L543-H551 WeakPolarHBondContact CD2-ND1 3.39Å; V547-H551 PolarHBondContact O-ND1 3.48Å; V548-H551 CarbonylContact O-C 3.6Å; V548-H551 WeakPolarHBondContact O-CA 3.21Å; V548-H551 WeakPolarHBondContact O-CB 3.24Å; V548-H551 PolarHBondContact O-N 3.38Å; F549-H551 PolarHBondContact O-N 3.37Å; H551-L553 PolarHBondContact O-N 2.83Å; H551-H554 AromaticContact CD2-NE2 3.44Å; H551-H554 PolarHBondContact CD2-NE2 2.88Å; H551-H554 WeakPolarHBondContact O-CB 3.43Å; H551-H554 PolarHBondContact O-CD2 2.87Å; H551-H554 PolarHBondContact O-N 3.13Å; H551-H554 VanDerWaalsContact O-N 3.08Å
552L81Confident79.3Confident4 Ų458.2 Ų58.22%0.02129%0.292CS..Hα-helixtrans-61.3-24.9169.7-62-179.3000112F525 L526 V548 F549 H554 G555 L556 L626 L628 L640F525-L552 HydrophobicContact CZ-CD2 4.49Å; L526-L552 HydrophobicContact CD1-CD2 4.28Å; V548-L552 PolarHBondContact O-N 2.78Å; F549-L552 WeakPolarHBondContact O-CB 3.49Å; F549-L552 PolarHBondContact O-N 2.97Å; F549-L552 VanDerWaalsContact O-N 3.11Å; L552-H554 PolarHBondContact O-N 3.45Å; L552-H554 VanDerWaalsContact O-N 3.1Å; L552-G555 PolarHBondContact O-N 3.39Å; L552-L556 HydrophobicContact CD2-CD2 4.49Å; L552-L626 HydrophobicContact CD1-CD1 4.28Å; L552-L628 HydrophobicContact CD2-CD1 3.75Å; L552-L640 HydrophobicContact CD1-CD2 3.98Å
553L79.5Confident79.5Confident71 Ų7155.5 Ų55.537%0.37228%0.282SS..THydrogen-bonded Turntrans-66.1-2.3173.6-50.9178.6000114.2Q550 H551 G555 F566Q550-L553 WeakPolarHBondContact O-CB 3.43Å; H551-L553 PolarHBondContact O-N 2.83Å; L553-G555 VanDerWaalsContact C-N 3.26Å; L553-G555 PolarHBondContact O-N 2.82Å; L553-F566 VanDerWaalsContact CD2-O 3.28Å; L553-F566 WeakPolarHBondContact CD2-O 3.44Å
554H78.9Confident80Confident62 Ų6259 Ų5929%0.28730%0.301SS..THydrogen-bonded Turntrans-71.3-18171.4-67.8-47000113.9F525 C536 C539 H551 L552F525-H554 HydrophobicContact CD1-CB 4.17Å; F525-H554 HydrophobicContact CD2-CB 3.88Å; F525-H554 AromaticContact CD2-CD2 3.91Å; F525-H554 HydrophobicContact CE1-CB 4.28Å; F525-H554 HydrophobicContact CE2-CB 3.98Å; F525-H554 HydrophobicContact CG-CB 3.99Å; F525-H554 HydrophobicContact CZ-CB 4.2Å; C536-H554 PolarHBondContact SG-CD2 3.32Å; C536-H554 PolarHBondContact SG-NE2 2.82Å; C536-H554 VanDerWaalsContact SG-NE2 3.41Å; C539-H554 PolarHBondContact SG-CE1 2.93Å; C539-H554 PolarHBondContact SG-NE2 2.67Å; H551-H554 AromaticContact CD2-NE2 3.44Å; H551-H554 PolarHBondContact CD2-NE2 2.88Å; H551-H554 WeakPolarHBondContact O-CB 3.43Å; H551-H554 PolarHBondContact O-CD2 2.87Å; H551-H554 PolarHBondContact O-N 3.13Å; H551-H554 VanDerWaalsContact O-N 3.08Å; L552-H554 PolarHBondContact O-N 3.45Å; L552-H554 VanDerWaalsContact O-N 3.1Å
555G83.7Confident80.7Confident2 Ų256.1 Ų56.12%0.02128%0.28CS..  trans122.6111.9170.700000113.9F525 L552 L553 F565F525-G555 VanDerWaalsContact CE1-O 3.26Å; F525-G555 WeakPolarHBondContact CE1-O 3.49Å; L552-G555 PolarHBondContact O-N 3.39Å; L553-G555 VanDerWaalsContact C-N 3.26Å; L553-G555 PolarHBondContact O-N 2.82Å; G555-F565 CarbonylContact C-O 3.57Å; G555-F565 WeakPolarHBondContact CA-O 3.27Å
556L89.9Confident81.5Confident3 Ų356.2 Ų56.22%0.01628%0.279CS..EExtended strand (participates in β ladder)trans-93.4136.5175.2-59.2173.9000109.6A521 A523 F525 L552 F565 V568 L571 L628A521-L556 HydrophobicContact CB-CB 4.39Å; A523-L556 HydrophobicContact CB-CD2 3.83Å; F525-L556 HydrophobicContact CE1-CD2 4.15Å; F525-L556 HydrophobicContact CZ-CD2 4.25Å; L552-L556 HydrophobicContact CD2-CD2 4.49Å; L556-F565 PolarHBondContact N-O 3.19Å; L556-F565 PolarHBondContact O-N 2.87Å; L556-V568 HydrophobicContact CD1-CG2 4.18Å; L556-L571 HydrophobicContact CB-CD2 4.01Å; L556-L571 HydrophobicContact CD1-CD2 3.71Å; L556-L628 HydrophobicContact CD2-CD1 4.42Å; L556-L628 HydrophobicContact CD2-CD2 4.01Å
557N89.7Confident82.4Confident47 Ų4746 Ų4625%0.25124%0.244SC..EExtended strand (participates in β ladder)trans-102.7146.6176.4-57.3-105.2000110.1A521 R522 A563 L564A521-N557 CarbonylContact C-O 3.09Å; A521-N557 WeakPolarHBondContact CA-O 3.49Å; A521-N557 WeakPolarHBondContact CB-O 3.18Å; R522-N557 HydrophobicContact CB-CB 4.28Å; R522-N557 PolarHBondContact N-O 3.39Å; R522-N557 PolarHBondContact O-N 3.03Å; R522-N557 PolarHBondContact O-ND2 2.94Å; N557-A563 VanDerWaalsContact CA-O 3.29Å; N557-A563 WeakPolarHBondContact CA-O 3.23Å; N557-L564 WeakPolarHBondContact ND2-CD1 3.18Å; N557-L564 WeakPolarHBondContact OD1-CD1 3.32Å
558C89.9Confident83.3Confident7 Ų743.8 Ų43.85%0.04723%0.231CC..EExtended strand (participates in β ladder)trans-62.7150.3166.5-176.90000110.2Y560 C561 A563 F565C558-Y560 PolarHBondContact SG-N 3.42Å; C558-Y560 VanDerWaalsContact SG-N 3.42Å; C558-C561 CarbonylContact C-O 3.5Å; C558-C561 WeakPolarHBondContact CB-O 3.43Å; C558-C561 VanDerWaalsContact O-O 3.1Å; C558-A563 PolarHBondContact N-O 3.24Å; C558-F565 HydrophobicContact CB-CE2 4.36Å
559L86.4Confident83.6Confident10 Ų1049 Ų495%0.05225%0.253CS..SBendtrans-83.3-22.8174.9-70.5172.3000113.2A520 R522 F588 L589 Y593 I595 V629A520-L559 HydrophobicContact CB-CD1 3.54Å; R522-L559 HydrophobicContact CB-CD2 3.87Å; L559-F588 WeakPolarHBondContact O-CE1 3.38Å; L559-F588 WeakPolarHBondContact O-CZ 3.36Å; L559-L589 HydrophobicContact CB-CD2 4.09Å; L559-L589 HydrophobicContact CD1-CD2 3.66Å; L559-Y593 HydrophobicContact CB-CD2 4.38Å; L559-Y593 HydrophobicContact CB-CE2 4.02Å; L559-Y593 HydrophobicContact CD1-CD2 4.17Å; L559-Y593 HydrophobicContact CD1-CG 4.5Å; L559-Y593 HydrophobicContact CD2-CD1 4.27Å; L559-Y593 HydrophobicContact CD2-CD2 4.14Å; L559-Y593 HydrophobicContact CD2-CE1 4.07Å; L559-Y593 HydrophobicContact CD2-CE2 3.93Å; L559-Y593 HydrophobicContact CD2-CG 4.31Å; L559-Y593 HydrophobicContact CG-CD2 4.48Å; L559-Y593 HydrophobicContact CG-CE2 4.39Å; L559-I595 HydrophobicContact CD1-CD1 3.96Å; L559-V629 HydrophobicContact CD1-CG2 3.97Å; L559-V629 HydrophobicContact CD2-CB 4.13Å; L559-V629 HydrophobicContact CD2-CG2 3.75Å
560Y83.1Confident84Confident124 Ų12453.2 Ų53.249%0.48627%0.274SS..SBendtrans-93.9-29.5-177.2-169.3-94.6000113.1C558 H578 Y585 F588C558-Y560 PolarHBondContact SG-N 3.42Å; C558-Y560 VanDerWaalsContact SG-N 3.42Å; Y560-H578 HydrophobicContact CD1-CB 4.14Å; Y560-H578 AromaticContact CD1-CE1 3.88Å; Y560-H578 AromaticContact CD1-CG 3.71Å; Y560-H578 AromaticContact CD1-ND1 3.32Å; Y560-H578 VanDerWaalsContact CD1-ND1 3.32Å; Y560-H578 WeakPolarHBondContact CD1-ND1 3.41Å; Y560-H578 AromaticContact CE1-ND1 3.75Å; Y560-H578 HydrophobicContact CG-CB 4.42Å; Y560-Y585 AromaticContact CD2-CD2 3.9Å; Y560-Y585 HydrophobicContact CD2-CD2 3.9Å; Y560-Y585 HydrophobicContact CD2-CE2 4.2Å; Y560-Y585 HydrophobicContact CE2-CD2 4.48Å; Y560-Y585 HydrophobicContact CG-CD2 4.33Å; Y560-Y585 HydrophobicContact CG-CE2 4.25Å; Y560-F588 HydrophobicContact CD2-CD1 4.34Å; Y560-F588 HydrophobicContact CD2-CE1 4.24Å
561C83.3Confident84.6Confident43 Ų4348.7 Ų48.729%0.29125%0.252SS..SBendtrans-138.7163.117580.80000112.3C558 A563 H574C558-C561 CarbonylContact C-O 3.5Å; C558-C561 WeakPolarHBondContact CB-O 3.43Å; C558-C561 VanDerWaalsContact O-O 3.1Å; C561-A563 PolarHBondContact O-N 3.48Å; C561-H574 PolarHBondContact SG-NE2 3.37Å
562S81.6Confident85Confident124 Ų12448.2 Ų48.287%0.86725%0.251SS*.  trans-79.128.2-175.2640000115
563A86Confident85.3Confident29 Ų2951.4 Ų51.424%0.2427%0.268CS..  trans-82.8137.8178.400000111.5N557 C558 C561 F565N557-A563 VanDerWaalsContact CA-O 3.29Å; N557-A563 WeakPolarHBondContact CA-O 3.23Å; C558-A563 PolarHBondContact N-O 3.24Å; C561-A563 PolarHBondContact O-N 3.48Å; A563-F565 HydrophobicContact CB-CE2 3.54Å; A563-F565 HydrophobicContact CB-CZ 3.59Å
564L89.1Confident85.7Confident85 Ų8549.7 Ų49.745%0.44526%0.258SS..EExtended strand (participates in β ladder)trans-112.8131.5-175.7-178.773.3000110.6N557 F566N557-L564 WeakPolarHBondContact ND2-CD1 3.18Å; N557-L564 WeakPolarHBondContact OD1-CD1 3.32Å; L564-F566 HydrophobicContact CD2-CE1 4.13Å; L564-F566 HydrophobicContact CD2-CE2 4.39Å; L564-F566 HydrophobicContact CD2-CZ 3.64Å; L564-F566 HydrophobicContact CG-CE1 4.46Å; L564-F566 HydrophobicContact CG-CZ 4.15Å
565F87.4Confident86Confident29 Ų2947 Ų4713%0.12725%0.246CC..EExtended strand (participates in β ladder)trans-127.5135.4-174.2-59.1-81.3000111.5G555 L556 C558 A563 Q570 L571 H574G555-F565 CarbonylContact C-O 3.57Å; G555-F565 WeakPolarHBondContact CA-O 3.27Å; L556-F565 PolarHBondContact N-O 3.19Å; L556-F565 PolarHBondContact O-N 2.87Å; C558-F565 HydrophobicContact CB-CE2 4.36Å; A563-F565 HydrophobicContact CB-CE2 3.54Å; A563-F565 HydrophobicContact CB-CZ 3.59Å; F565-Q570 HydrophobicContact CD1-CB 3.89Å; F565-L571 HydrophobicContact CB-CB 3.94Å; F565-L571 HydrophobicContact CD2-CB 4.15Å; F565-L571 HydrophobicContact CD2-CD1 3.92Å; F565-L571 HydrophobicContact CE2-CD1 4.44Å; F565-L571 HydrophobicContact CG-CB 4.02Å; F565-H574 HydrophobicContact CE1-CB 3.8Å; F565-H574 AromaticContact CE1-CG 3.97Å; F565-H574 HydrophobicContact CE2-CB 4.2Å; F565-H574 AromaticContact CE2-CD2 3.47Å; F565-H574 VanDerWaalsContact CE2-CD2 3.47Å; F565-H574 WeakPolarHBondContact CE2-CD2 3.28Å; F565-H574 AromaticContact CE2-CG 3.85Å; F565-H574 HydrophobicContact CZ-CB 3.52Å; F565-H574 AromaticContact CZ-CD2 3.33Å; F565-H574 WeakPolarHBondContact CZ-CD2 3.32Å; F565-H574 AromaticContact CZ-CG 3.22Å; F565-H574 AromaticContact CZ-ND1 3.7Å; F565-H574 AromaticContact CZ-NE2 3.84Å
566F85.6Confident86.1Confident117 Ų11751.4 Ų51.451%0.51326%0.264SS..SBendtrans-100.81.2176.7-55.2-75000112.9L553 L564L553-F566 VanDerWaalsContact CD2-O 3.28Å; L553-F566 WeakPolarHBondContact CD2-O 3.44Å; L564-F566 HydrophobicContact CD2-CE1 4.13Å; L564-F566 HydrophobicContact CD2-CE2 4.39Å; L564-F566 HydrophobicContact CD2-CZ 3.64Å; L564-F566 HydrophobicContact CG-CE1 4.46Å; L564-F566 HydrophobicContact CG-CZ 4.15Å
567S83.3Confident85.8Confident23 Ų2357.7 Ų57.716%0.16130%0.297CS..SBendtrans-131.8136.6174.9170.50000110.1K569 Q570 L571S567-K569 VanDerWaalsContact C-N 3.33Å; S567-K569 PolarHBondContact O-N 3.03Å; S567-K569 PolarHBondContact OG-N 2.8Å; S567-Q570 PolarHBondContact O-N 3.43Å; S567-L571 PolarHBondContact O-N 2.93Å
568V84.5Confident85.4Confident4 Ų457.6 Ų57.62%0.02430%0.295CS..Hα-helixtrans-62.8-40.6178.4179.40000110.6L556 Q570 L571 V572 L619 V624 L626 L640L556-V568 HydrophobicContact CD1-CG2 4.18Å; V568-Q570 PolarHBondContact O-N 3.11Å; V568-L571 WeakPolarHBondContact O-CB 3.21Å; V568-L571 PolarHBondContact O-N 2.87Å; V568-V572 HydrophobicContact CG1-CG2 4.34Å; V568-V572 WeakPolarHBondContact O-CG2 3.23Å; V568-V572 PolarHBondContact O-N 2.88Å; V568-L619 HydrophobicContact CB-CD2 4.12Å; V568-L619 HydrophobicContact CG1-CD2 4.11Å; V568-L619 HydrophobicContact CG2-CD2 4.5Å; V568-V624 HydrophobicContact CG1-CG1 3.87Å; V568-L626 HydrophobicContact CG1-CD1 4.1Å; V568-L626 HydrophobicContact CG1-CD2 4.43Å; V568-L626 HydrophobicContact CG1-CG 4.47Å; V568-L626 HydrophobicContact CG2-CD1 4.15Å; V568-L640 HydrophobicContact CG2-CD2 4.28Å
569K83.4Confident84.8Confident108 Ų10862 Ų6247%0.4732%0.318SS..Hα-helixtrans-60.1-45.1176.5-178.7169.8-179.41740112.7S567 L571 V572 D573 I618S567-K569 VanDerWaalsContact C-N 3.33Å; S567-K569 PolarHBondContact O-N 3.03Å; S567-K569 PolarHBondContact OG-N 2.8Å; K569-L571 VanDerWaalsContact C-N 3.31Å; K569-L571 PolarHBondContact O-N 3.27Å; K569-V572 PolarHBondContact O-N 3.31Å; K569-D573 PolarHBondContact O-N 2.64Å; K569-I618 WeakPolarHBondContact CB-O 3.45Å
570Q85.3Confident84.2Confident113 Ų11363.5 Ų63.553%0.52833%0.329SS..Hα-helixtrans-62.5-37.9177.5-67.9176.7-21.900112.4F565 S567 V568 H574F565-Q570 HydrophobicContact CD1-CB 3.89Å; S567-Q570 PolarHBondContact O-N 3.43Å; V568-Q570 PolarHBondContact O-N 3.11Å; Q570-H574 WeakPolarHBondContact O-CB 3.33Å; Q570-H574 PolarHBondContact O-N 3.41Å
571L87.7Confident83.8Confident0 Ų060.4 Ų60.40%033%0.329CS..Hα-helixtrans-64.6-46.3173.4164.871.4000111.7V519 A521 L556 F565 S567 V568 K569 H574 V575 L626V519-L571 HydrophobicContact CG1-CD2 4.35Å; V519-L571 HydrophobicContact CG2-CG 4.47Å; A521-L571 HydrophobicContact CB-CD1 4.08Å; A521-L571 HydrophobicContact CB-CD2 3.6Å; A521-L571 HydrophobicContact CB-CG 4.44Å; L556-L571 HydrophobicContact CB-CD2 4.01Å; L556-L571 HydrophobicContact CD1-CD2 3.71Å; F565-L571 HydrophobicContact CB-CB 3.94Å; F565-L571 HydrophobicContact CD2-CB 4.15Å; F565-L571 HydrophobicContact CD2-CD1 3.92Å; F565-L571 HydrophobicContact CE2-CD1 4.44Å; F565-L571 HydrophobicContact CG-CB 4.02Å; S567-L571 PolarHBondContact O-N 2.93Å; V568-L571 WeakPolarHBondContact O-CB 3.21Å; V568-L571 PolarHBondContact O-N 2.87Å; K569-L571 VanDerWaalsContact C-N 3.31Å; K569-L571 PolarHBondContact O-N 3.27Å; L571-H574 PolarHBondContact O-N 2.93Å; L571-V575 HydrophobicContact CD1-CG2 4.06Å; L571-V575 WeakPolarHBondContact O-CG2 3Å; L571-V575 PolarHBondContact O-N 3.16Å; L571-L626 HydrophobicContact CD2-CD2 4.32Å
572V86.6Confident83.7Confident7 Ų760.2 Ų60.24%0.04233%0.328CS..Hα-helixtrans-60.4-50.9178.2168.90000110.6V519 V568 K569 H574 V575 K576 V624V519-V572 HydrophobicContact CB-CG2 4.03Å; V519-V572 HydrophobicContact CG1-CG2 3.68Å; V519-V572 HydrophobicContact CG2-CG2 4.41Å; V568-V572 HydrophobicContact CG1-CG2 4.34Å; V568-V572 WeakPolarHBondContact O-CG2 3.23Å; V568-V572 PolarHBondContact O-N 2.88Å; K569-V572 PolarHBondContact O-N 3.31Å; V572-H574 VanDerWaalsContact C-N 3.27Å; V572-H574 PolarHBondContact O-N 3.14Å; V572-V575 PolarHBondContact O-N 3.27Å; V572-V575 VanDerWaalsContact O-N 3.13Å; V572-K576 VanDerWaalsContact CG1-CE 3.5Å; V572-K576 WeakPolarHBondContact O-CG 3.38Å; V572-K576 PolarHBondContact O-N 3.3Å; V572-V624 HydrophobicContact CG2-CG1 4.32Å
573D86.3Confident83.5Confident72 Ų7261.9 Ų61.939%0.38532%0.32SS..Hα-helixtrans-66.4-30.3-178.7-66.1-28.1000112.2K569 K576K569-D573 PolarHBondContact O-N 2.64Å; D573-K576 IonicContact OD1-NZ 3.84Å; D573-K576 PolarHBondContact OD1-NZ 2.93Å
574H87.4Confident83.2Confident35 Ų3565.5 Ų65.516%0.16234%0.338CS..Hα-helixtrans-71.5-40.3169.717577.8000113.4C561 F565 Q570 L571 V572 K576 L577 H578C561-H574 PolarHBondContact SG-NE2 3.37Å; F565-H574 HydrophobicContact CE1-CB 3.8Å; F565-H574 AromaticContact CE1-CG 3.97Å; F565-H574 HydrophobicContact CE2-CB 4.2Å; F565-H574 AromaticContact CE2-CD2 3.47Å; F565-H574 VanDerWaalsContact CE2-CD2 3.47Å; F565-H574 WeakPolarHBondContact CE2-CD2 3.28Å; F565-H574 AromaticContact CE2-CG 3.85Å; F565-H574 HydrophobicContact CZ-CB 3.52Å; F565-H574 AromaticContact CZ-CD2 3.33Å; F565-H574 WeakPolarHBondContact CZ-CD2 3.32Å; F565-H574 AromaticContact CZ-CG 3.22Å; F565-H574 AromaticContact CZ-ND1 3.7Å; F565-H574 AromaticContact CZ-NE2 3.84Å; Q570-H574 WeakPolarHBondContact O-CB 3.33Å; Q570-H574 PolarHBondContact O-N 3.41Å; L571-H574 PolarHBondContact O-N 2.93Å; V572-H574 VanDerWaalsContact C-N 3.27Å; V572-H574 PolarHBondContact O-N 3.14Å; H574-K576 VanDerWaalsContact C-N 3.27Å; H574-K576 PolarHBondContact O-N 3.4Å; H574-L577 VanDerWaalsContact O-CB 3.27Å; H574-L577 WeakPolarHBondContact O-CB 3.26Å; H574-L577 PolarHBondContact O-N 3.24Å; H574-L577 VanDerWaalsContact O-N 3.08Å; H574-H578 AromaticContact CD2-NE2 3.7Å; H574-H578 AromaticContact CE1-NE2 3.35Å; H574-H578 PolarHBondContact CE1-NE2 3.41Å; H574-H578 AromaticContact NE2-CD2 3.77Å; H574-H578 AromaticContact NE2-NE2 2.95Å; H574-H578 PolarHBondContact NE2-NE2 2.91Å
575V85.8Confident82.9Confident6 Ų661.9 Ų61.94%0.03632%0.319CS..Hα-helixtrans-66.2-31.6179168.30000111.5V519 L571 V572 L577 H578 P580 Y585V519-V575 HydrophobicContact CG2-CB 3.78Å; V519-V575 HydrophobicContact CG2-CG1 3.87Å; V519-V575 HydrophobicContact CG2-CG2 3.75Å; L571-V575 HydrophobicContact CD1-CG2 4.06Å; L571-V575 WeakPolarHBondContact O-CG2 3Å; L571-V575 PolarHBondContact O-N 3.16Å; V572-V575 PolarHBondContact O-N 3.27Å; V572-V575 VanDerWaalsContact O-N 3.13Å; V575-L577 PolarHBondContact O-N 2.99Å; V575-H578 PolarHBondContact O-N 3.37Å; V575-P580 HydrophobicContact CG1-CB 4.23Å; V575-Y585 WeakPolarHBondContact CG1-OH 3.26Å
576K85.4Confident82.5Confident93 Ų9361 Ų6140%0.40432%0.317SS..Hα-helixtrans-55-31.6170.7-68.9169.2-168.7160.90112.7E517 V572 D573 H574 H578 N579E517-K576 WeakPolarHBondContact OE1-CE 3.29Å; E517-K576 IonicContact OE1-NZ 3.08Å; E517-K576 PolarHBondContact OE1-NZ 2.88Å; E517-K576 IonicContact OE2-NZ 2.6Å; V572-K576 VanDerWaalsContact CG1-CE 3.5Å; V572-K576 WeakPolarHBondContact O-CG 3.38Å; V572-K576 PolarHBondContact O-N 3.3Å; D573-K576 IonicContact OD1-NZ 3.84Å; D573-K576 PolarHBondContact OD1-NZ 2.93Å; H574-K576 VanDerWaalsContact C-N 3.27Å; H574-K576 PolarHBondContact O-N 3.4Å; K576-H578 VanDerWaalsContact C-N 3.31Å; K576-H578 PolarHBondContact O-N 3.36Å; K576-N579 PolarHBondContact O-N 2.83Å
577L84Confident82.3Confident136 Ų13657.3 Ų57.371%0.71230%0.302SS*.Hα-helixtrans-68.5-24.8177.3-56.4173.5000113.7H574 V575 N579H574-L577 VanDerWaalsContact O-CB 3.27Å; H574-L577 WeakPolarHBondContact O-CB 3.26Å; H574-L577 PolarHBondContact O-N 3.24Å; H574-L577 VanDerWaalsContact O-N 3.08Å; V575-L577 PolarHBondContact O-N 2.99Å; L577-N579 PolarHBondContact O-N 3.31Å
578H80.5Confident82.3Confident45 Ų4558.3 Ų58.321%0.20830%0.304CS..THydrogen-bonded Turntrans-86.611.1177.4-60.1-63.4000113.1Y560 H574 V575 K576 Y585Y560-H578 HydrophobicContact CD1-CB 4.14Å; Y560-H578 AromaticContact CD1-CE1 3.88Å; Y560-H578 AromaticContact CD1-CG 3.71Å; Y560-H578 AromaticContact CD1-ND1 3.32Å; Y560-H578 VanDerWaalsContact CD1-ND1 3.32Å; Y560-H578 WeakPolarHBondContact CD1-ND1 3.41Å; Y560-H578 AromaticContact CE1-ND1 3.75Å; Y560-H578 HydrophobicContact CG-CB 4.42Å; H574-H578 AromaticContact CD2-NE2 3.7Å; H574-H578 AromaticContact CE1-NE2 3.35Å; H574-H578 PolarHBondContact CE1-NE2 3.41Å; H574-H578 AromaticContact NE2-CD2 3.77Å; H574-H578 AromaticContact NE2-NE2 2.95Å; H574-H578 PolarHBondContact NE2-NE2 2.91Å; V575-H578 PolarHBondContact O-N 3.37Å; K576-H578 VanDerWaalsContact C-N 3.31Å; K576-H578 PolarHBondContact O-N 3.36Å; H578-Y585 HydrophobicContact CB-CD2 4.33Å; H578-Y585 HydrophobicContact CB-CE2 4.12Å
579N78.4Confident82.3Confident98 Ų9858.1 Ų58.152%0.52430%0.303SS..  trans48.575-177-171.97.4000113K576 L577 A581 S582K576-N579 PolarHBondContact O-N 2.83Å; L577-N579 PolarHBondContact O-N 3.31Å; N579-A581 PolarHBondContact O-N 3.18Å; N579-S582 WeakPolarHBondContact O-CB 3.49Å; N579-S582 PolarHBondContact O-N 3.17Å
580P73.7Confident82.3Confident42 Ų4257.4 Ų57.427%0.27330%0.297SS..THydrogen-bonded Turntrans-67.7-10.5-171.627.6-34.6000114.4V575 Y585V575-P580 HydrophobicContact CG1-CB 4.23Å; P580-Y585 HydrophobicContact CB-CD1 4.12Å; P580-Y585 HydrophobicContact CB-CE1 3.84Å
581A75.2Confident82.1Confident60 Ų6059.2 Ų59.250%0.49631%0.305SS..THydrogen-bonded Turntrans-86.9-3.5171.200000113.8N579 K583N579-A581 PolarHBondContact O-N 3.18Å; A581-K583 PolarHBondContact O-N 3.4Å
582S79.9Confident81.8Confident39 Ų3965.1 Ų65.127%0.27333%0.331SS..  trans-66.2128174.2178.50000110.9N579 V584 Y585 C586N579-S582 WeakPolarHBondContact O-CB 3.49Å; N579-S582 PolarHBondContact O-N 3.17Å; S582-V584 PolarHBondContact O-N 2.92Å; S582-V584 VanDerWaalsContact O-N 3.13Å; S582-V584 PolarHBondContact OG-N 3.41Å; S582-Y585 WeakPolarHBondContact O-CA 3.3Å; S582-Y585 WeakPolarHBondContact O-CB 3.28Å; S582-Y585 PolarHBondContact O-N 2.91Å; S582-C586 PolarHBondContact O-N 3.25Å
583K78.1Confident81.6Confident158 Ų15866.6 Ų66.669%0.68734%0.336SS*.Hα-helixtrans-52.1-37.1174.5-176.6175.8178.2178.40112.2A581 Y585 C586 D587A581-K583 PolarHBondContact O-N 3.4Å; K583-Y585 VanDerWaalsContact C-N 3.33Å; K583-Y585 PolarHBondContact O-N 2.95Å; K583-C586 PolarHBondContact O-N 3.39Å; K583-D587 WeakPolarHBondContact CG-OD2 3.45Å; K583-D587 VanDerWaalsContact O-CB 3.31Å; K583-D587 WeakPolarHBondContact O-CB 3.4Å; K583-D587 VanDerWaalsContact O-CG 3.22Å; K583-D587 PolarHBondContact O-N 3.35Å
584V80.1Confident81.4Confident105 Ų10572.5 Ų72.564%0.63635%0.353SS*.Hα-helixtrans-63.5-37.4177.3-175.40000111.9S582 F588S582-V584 PolarHBondContact O-N 2.92Å; S582-V584 VanDerWaalsContact O-N 3.13Å; S582-V584 PolarHBondContact OG-N 3.41Å; V584-F588 VanDerWaalsContact O-CB 3.26Å; V584-F588 WeakPolarHBondContact O-CB 3.33Å; V584-F588 PolarHBondContact O-N 3.16Å
585Y81.6Confident81.2Confident9 Ų970.9 Ų70.94%0.03535%0.345CS..Hα-helixtrans-70.4-43.9176.5-177.5-90000111.1Y560 V575 H578 P580 S582 K583 F588 L589Y560-Y585 AromaticContact CD2-CD2 3.9Å; Y560-Y585 HydrophobicContact CD2-CD2 3.9Å; Y560-Y585 HydrophobicContact CD2-CE2 4.2Å; Y560-Y585 HydrophobicContact CE2-CD2 4.48Å; Y560-Y585 HydrophobicContact CG-CD2 4.33Å; Y560-Y585 HydrophobicContact CG-CE2 4.25Å; V575-Y585 WeakPolarHBondContact CG1-OH 3.26Å; H578-Y585 HydrophobicContact CB-CD2 4.33Å; H578-Y585 HydrophobicContact CB-CE2 4.12Å; P580-Y585 HydrophobicContact CB-CD1 4.12Å; P580-Y585 HydrophobicContact CB-CE1 3.84Å; S582-Y585 WeakPolarHBondContact O-CA 3.3Å; S582-Y585 WeakPolarHBondContact O-CB 3.28Å; S582-Y585 PolarHBondContact O-N 2.91Å; K583-Y585 VanDerWaalsContact C-N 3.33Å; K583-Y585 PolarHBondContact O-N 2.95Å; Y585-F588 PolarHBondContact O-N 3.17Å; Y585-L589 HydrophobicContact CD1-CD1 4Å; Y585-L589 HydrophobicContact CD1-CG 4.33Å; Y585-L589 HydrophobicContact CE1-CD1 3.44Å; Y585-L589 VanDerWaalsContact CE1-CD1 3.44Å; Y585-L589 HydrophobicContact CE1-CG 4.04Å; Y585-L589 WeakPolarHBondContact O-CG 3.38Å; Y585-L589 PolarHBondContact O-N 2.58Å
586C80.4Confident80.9Confident12 Ų1273.6 Ų73.68%0.08136%0.356CS..Hα-helixtrans-64.5-41.9174.9-60.50000112.6S582 K583 L589 R590S582-C586 PolarHBondContact O-N 3.25Å; K583-C586 PolarHBondContact O-N 3.39Å; C586-L589 PolarHBondContact O-N 2.95Å; C586-R590 WeakPolarHBondContact O-CB 3.42Å; C586-R590 PolarHBondContact O-N 3.38Å
587D80.1Confident80.7Confident39 Ų3970.3 Ų70.321%0.20934%0.344CS..Hα-helixtrans-63-42.5175.8-73.9-23.3000111K583 R590 Q591K583-D587 WeakPolarHBondContact CG-OD2 3.45Å; K583-D587 VanDerWaalsContact O-CB 3.31Å; K583-D587 WeakPolarHBondContact O-CB 3.4Å; K583-D587 VanDerWaalsContact O-CG 3.22Å; K583-D587 PolarHBondContact O-N 3.35Å; D587-R590 PolarHBondContact O-N 2.92Å; D587-R590 IonicContact OD1-CZ 3.93Å; D587-R590 IonicContact OD1-NH1 2.72Å; D587-R590 PolarHBondContact OD1-NH1 3.43Å; D587-R590 IonicContact OD1-NH2 3.91Å; D587-R590 PolarHBondContact OD1-NH2 2.89Å; D587-Q591 VanDerWaalsContact O-CB 3.31Å; D587-Q591 WeakPolarHBondContact O-CB 3.31Å; D587-Q591 WeakPolarHBondContact O-CG 3.35Å; D587-Q591 PolarHBondContact O-N 3.36Å
588F84.8Confident80.4Confident44 Ų4467.6 Ų67.619%0.19333%0.327CS..Hα-helixtrans-60.3-46.1173.5170.4-89.4000112.5L559 Y560 V584 Y585 K592 Y593L559-F588 WeakPolarHBondContact O-CE1 3.38Å; L559-F588 WeakPolarHBondContact O-CZ 3.36Å; Y560-F588 HydrophobicContact CD2-CD1 4.34Å; Y560-F588 HydrophobicContact CD2-CE1 4.24Å; V584-F588 VanDerWaalsContact O-CB 3.26Å; V584-F588 WeakPolarHBondContact O-CB 3.33Å; V584-F588 PolarHBondContact O-N 3.16Å; Y585-F588 PolarHBondContact O-N 3.17Å; F588-K592 HydrophobicContact CD2-CD 4.01Å; F588-K592 HydrophobicContact CD2-CG 4.49Å; F588-K592 HydrophobicContact CE2-CD 3.68Å; F588-K592 HydrophobicContact CZ-CD 4.21Å; F588-K592 WeakPolarHBondContact O-CB 3.47Å; F588-K592 PolarHBondContact O-N 2.99Å; F588-Y593 HydrophobicContact CE1-CD2 4.45Å; F588-Y593 AromaticContact CE1-CE2 3.81Å; F588-Y593 HydrophobicContact CE1-CE2 3.81Å; F588-Y593 HydrophobicContact CZ-CE2 4.15Å
589L84.4Confident79.3Confident0 Ų069.6 Ų69.60%036%0.359CS..Hα-helixtrans-63.8-41.1176.9-74.8-171.4000112.4A520 L559 Y585 C586 Y593 R594 I595A520-L589 HydrophobicContact CB-CD1 4.4Å; L559-L589 HydrophobicContact CB-CD2 4.09Å; L559-L589 HydrophobicContact CD1-CD2 3.66Å; Y585-L589 HydrophobicContact CD1-CD1 4Å; Y585-L589 HydrophobicContact CD1-CG 4.33Å; Y585-L589 HydrophobicContact CE1-CD1 3.44Å; Y585-L589 VanDerWaalsContact CE1-CD1 3.44Å; Y585-L589 HydrophobicContact CE1-CG 4.04Å; Y585-L589 WeakPolarHBondContact O-CG 3.38Å; Y585-L589 PolarHBondContact O-N 2.58Å; C586-L589 PolarHBondContact O-N 2.95Å; L589-Y593 HydrophobicContact CD2-CD2 3.97Å; L589-Y593 CarbonylContact O-C 3.49Å; L589-Y593 WeakPolarHBondContact O-CA 3.36Å; L589-Y593 WeakPolarHBondContact O-CB 3.48Å; L589-Y593 PolarHBondContact O-N 3.05Å; L589-R594 PolarHBondContact O-N 3.48Å; L589-I595 CarbonylContact C-O 3.48Å; L589-I595 HydrophobicContact CB-CB 4.26Å; L589-I595 HydrophobicContact CD1-CG2 4.34Å; L589-I595 PolarHBondContact O-N 3.29Å
590R83.2Confident78.8Confident92 Ų9270.3 Ų70.335%0.34736%0.363SS..Hα-helixtrans-64.8-49.4177.4-159.3-167-47.7102.68.7111.2C586 D587 R594 I595 Y596C586-R590 WeakPolarHBondContact O-CB 3.42Å; C586-R590 PolarHBondContact O-N 3.38Å; D587-R590 PolarHBondContact O-N 2.92Å; D587-R590 IonicContact OD1-CZ 3.93Å; D587-R590 IonicContact OD1-NH1 2.72Å; D587-R590 PolarHBondContact OD1-NH1 3.43Å; D587-R590 IonicContact OD1-NH2 3.91Å; D587-R590 PolarHBondContact OD1-NH2 2.89Å; R590-R594 WeakPolarHBondContact O-CA 3.16Å; R590-R594 PolarHBondContact O-N 2.95Å; R590-I595 WeakPolarHBondContact CA-O 3.47Å; R590-I595 PolarHBondContact N-O 2.82Å; R590-Y596 HydrophobicContact CG-CD1 3.84Å; R590-Y596 HydrophobicContact CG-CE1 3.78Å
591Q80.6Confident78.4Confident152 Ų15268.9 Ų68.971%0.7136%0.356SS*.Hα-helixtrans-68.4-43.1-176.4-72173.9700113.2D587D587-Q591 VanDerWaalsContact O-CB 3.31Å; D587-Q591 WeakPolarHBondContact O-CB 3.31Å; D587-Q591 WeakPolarHBondContact O-CG 3.35Å; D587-Q591 PolarHBondContact O-N 3.36Å
592K80.3Confident78.4Confident123 Ų12367.7 Ų67.754%0.53535%0.346SS..Hα-helixtrans-95.3-24.7-172.7-62-159-178.3-169.60115F588F588-K592 HydrophobicContact CD2-CD 4.01Å; F588-K592 HydrophobicContact CD2-CG 4.49Å; F588-K592 HydrophobicContact CE2-CD 3.68Å; F588-K592 HydrophobicContact CZ-CD 4.21Å; F588-K592 WeakPolarHBondContact O-CB 3.47Å; F588-K592 PolarHBondContact O-N 2.99Å
593Y82.6Confident78.6Confident39 Ų3966.8 Ų66.815%0.15334%0.338CS..Hα-helixtrans-129.62.9-172-57.6-62.9000113.9L559 F588 L589 I595 V629 L633L559-Y593 HydrophobicContact CB-CD2 4.38Å; L559-Y593 HydrophobicContact CB-CE2 4.02Å; L559-Y593 HydrophobicContact CD1-CD2 4.17Å; L559-Y593 HydrophobicContact CD1-CG 4.5Å; L559-Y593 HydrophobicContact CD2-CD1 4.27Å; L559-Y593 HydrophobicContact CD2-CD2 4.14Å; L559-Y593 HydrophobicContact CD2-CE1 4.07Å; L559-Y593 HydrophobicContact CD2-CE2 3.93Å; L559-Y593 HydrophobicContact CD2-CG 4.31Å; L559-Y593 HydrophobicContact CG-CD2 4.48Å; L559-Y593 HydrophobicContact CG-CE2 4.39Å; F588-Y593 HydrophobicContact CE1-CD2 4.45Å; F588-Y593 AromaticContact CE1-CE2 3.81Å; F588-Y593 HydrophobicContact CE1-CE2 3.81Å; F588-Y593 HydrophobicContact CZ-CE2 4.15Å; L589-Y593 HydrophobicContact CD2-CD2 3.97Å; L589-Y593 CarbonylContact O-C 3.49Å; L589-Y593 WeakPolarHBondContact O-CA 3.36Å; L589-Y593 WeakPolarHBondContact O-CB 3.48Å; L589-Y593 PolarHBondContact O-N 3.05Å; Y593-I595 PolarHBondContact O-N 3.49Å; Y593-I595 VanDerWaalsContact O-N 3.09Å; Y593-V629 HydrophobicContact CD1-CG1 3.91Å; Y593-V629 HydrophobicContact CD1-CG2 4.16Å; Y593-V629 HydrophobicContact CE1-CG1 4.38Å; Y593-V629 HydrophobicContact CG-CG2 4.3Å; Y593-L633 HydrophobicContact CD1-CD2 4.19Å; Y593-L633 HydrophobicContact CE1-CD2 4.06Å
594R82.3Confident78.7Confident195 Ų19561.2 Ų61.274%0.73632%0.315SS*.  trans54.823.3-175.9-57179.3178.2176.1-0.8113.5L589 R590 Y596L589-R594 PolarHBondContact O-N 3.48Å; R590-R594 WeakPolarHBondContact O-CA 3.16Å; R590-R594 PolarHBondContact O-N 2.95Å; R594-Y596 VanDerWaalsContact O-CD2 3.26Å; R594-Y596 WeakPolarHBondContact O-CD2 3.35Å; R594-Y596 VanDerWaalsContact O-CE2 3.23Å; R594-Y596 WeakPolarHBondContact O-CE2 3.37Å
595I84.4Confident78.8Confident1 Ų157.5 Ų57.51%0.00529%0.291CS..  trans-89.1118.2176.9-67.5167.1000108.1A520 L559 L589 R590 Y593 I603 A627 V629 L635A520-I595 HydrophobicContact CB-CD1 3.84Å; L559-I595 HydrophobicContact CD1-CD1 3.96Å; L589-I595 CarbonylContact C-O 3.48Å; L589-I595 HydrophobicContact CB-CB 4.26Å; L589-I595 HydrophobicContact CD1-CG2 4.34Å; L589-I595 PolarHBondContact O-N 3.29Å; R590-I595 WeakPolarHBondContact CA-O 3.47Å; R590-I595 PolarHBondContact N-O 2.82Å; Y593-I595 PolarHBondContact O-N 3.49Å; Y593-I595 VanDerWaalsContact O-N 3.09Å; I595-I603 HydrophobicContact CG2-CG1 4.32Å; I595-I603 HydrophobicContact CG2-CG2 3.71Å; I595-A627 HydrophobicContact CD1-CB 4.28Å; I595-V629 HydrophobicContact CD1-CG2 3.91Å; I595-L635 HydrophobicContact CD1-CD2 3.84Å; I595-L635 HydrophobicContact CG1-CD1 4.03Å; I595-L635 HydrophobicContact CG1-CD2 3.63Å
596Y78.5Confident78.5Confident64 Ų6459.7 Ų59.725%0.25131%0.306SS..  trans-89.7151.1179.4-61.4-91.3000111P488 R590 R594 I604P488-Y596 HydrophobicContact CG-CE2 4.07Å; R590-Y596 HydrophobicContact CG-CD1 3.84Å; R590-Y596 HydrophobicContact CG-CE1 3.78Å; R594-Y596 VanDerWaalsContact O-CD2 3.26Å; R594-Y596 WeakPolarHBondContact O-CD2 3.35Å; R594-Y596 VanDerWaalsContact O-CE2 3.23Å; R594-Y596 WeakPolarHBondContact O-CE2 3.37Å; Y596-I604 PolarHBondContact O-N 2.85Å
597S82.3Confident78.2Confident23 Ų2363.6 Ų63.616%0.16132%0.323CS..BIsolated β-bridgetrans-139.3144177.5-49.80000109.4A602S597-A602 CarbonylContact C-O 3.53Å; S597-A602 VanDerWaalsContact CA-O 3.24Å; S597-A602 WeakPolarHBondContact CA-O 3.43Å
598K76Confident78.3Confident80 Ų8065.3 Ų65.335%0.34833%0.329SS..  trans-69.9166.9173.2-64.3-173.3176.8-175.40110.5N600 G601 A602 I604K598-N600 WeakPolarHBondContact CB-OD1 3.41Å; K598-N600 PolarHBondContact O-N 3.19Å; K598-G601 PolarHBondContact O-N 2.81Å; K598-A602 PolarHBondContact N-O 2.81Å; K598-I604 HydrophobicContact CG-CD1 3.88Å; K598-I604 HydrophobicContact CG-CG1 3.74Å
599G58.9Low77.9Confident86 Ų8665.3 Ų65.389%0.88733%0.331SS*.THydrogen-bonded Turntrans-58.3-10.9-179.700000116.1
600N66.4Low77.7Confident113 Ų11366 Ų6660%0.60434%0.335SS*.THydrogen-bonded Turntrans-100.97.4174.968-4.2000114.5K598 A602K598-N600 WeakPolarHBondContact CB-OD1 3.41Å; K598-N600 PolarHBondContact O-N 3.19Å; N600-A602 PolarHBondContact O-N 3.41Å; N600-A602 VanDerWaalsContact OD1-CB 3.32Å; N600-A602 WeakPolarHBondContact OD1-CB 3.29Å; N600-A602 PolarHBondContact OD1-N 3.46Å; N600-A602 VanDerWaalsContact OD1-N 3.13Å
601G65.8Low77.4Confident12 Ų1265.3 Ų65.312%0.12434%0.338CS..SBendtrans85.5-6.4-179.300000116K598 I603K598-G601 PolarHBondContact O-N 2.81Å; G601-I603 PolarHBondContact O-N 3.2Å
602A75.1Confident77.2Confident36 Ų3658.4 Ų58.430%0.29831%0.306SS..PPolyproline II helixtrans-68.9129.917700000111S597 K598 N600S597-A602 CarbonylContact C-O 3.53Å; S597-A602 VanDerWaalsContact CA-O 3.24Å; S597-A602 WeakPolarHBondContact CA-O 3.43Å; K598-A602 PolarHBondContact N-O 2.81Å; N600-A602 PolarHBondContact O-N 3.41Å; N600-A602 VanDerWaalsContact OD1-CB 3.32Å; N600-A602 WeakPolarHBondContact OD1-CB 3.29Å; N600-A602 PolarHBondContact OD1-N 3.46Å; N600-A602 VanDerWaalsContact OD1-N 3.13Å
603I84Confident76.8Confident19 Ų1956.7 Ų56.710%0.09731%0.306CS..BIsolated β-bridgetrans-69.4138.5179.6-64.4157.5000109.9S518 A520 I595 G601 F605 A627S518-I603 PolarHBondContact OG-N 2.89Å; A520-I603 HydrophobicContact CB-CD1 3.82Å; I595-I603 HydrophobicContact CG2-CG1 4.32Å; I595-I603 HydrophobicContact CG2-CG2 3.71Å; G601-I603 PolarHBondContact O-N 3.2Å; I603-F605 HydrophobicContact CB-CE2 3.78Å; I603-F605 HydrophobicContact CB-CZ 4.1Å; I603-F605 HydrophobicContact CG2-CD2 4.28Å; I603-F605 HydrophobicContact CG2-CE1 4.43Å; I603-F605 HydrophobicContact CG2-CE2 3.7Å; I603-F605 HydrophobicContact CG2-CZ 3.78Å; I603-F605 VanDerWaalsContact O-CD2 3.3Å; I603-F605 WeakPolarHBondContact O-CD2 3.47Å; I603-F605 WeakPolarHBondContact O-CE2 3.39Å; I603-A627 HydrophobicContact CG2-CB 4.44Å
604I80.3Confident76.1Confident42 Ų4254.9 Ų54.922%0.21530%0.299CS..PPolyproline II helixtrans-88.1130.7175.8-59.2176000109Y596 K598Y596-I604 PolarHBondContact O-N 2.85Å; K598-I604 HydrophobicContact CG-CD1 3.88Å; K598-I604 HydrophobicContact CG-CG1 3.74Å
605F82.5Confident75.3Confident27 Ų2748.2 Ų48.212%0.11828%0.281CS..  trans-113.3103178.5-67.1-93.5000109.4I603 H607 F608 N625 A627 Y637I603-F605 HydrophobicContact CB-CE2 3.78Å; I603-F605 HydrophobicContact CB-CZ 4.1Å; I603-F605 HydrophobicContact CG2-CD2 4.28Å; I603-F605 HydrophobicContact CG2-CE1 4.43Å; I603-F605 HydrophobicContact CG2-CE2 3.7Å; I603-F605 HydrophobicContact CG2-CZ 3.78Å; I603-F605 VanDerWaalsContact O-CD2 3.3Å; I603-F605 WeakPolarHBondContact O-CD2 3.47Å; I603-F605 WeakPolarHBondContact O-CE2 3.39Å; F605-H607 VanDerWaalsContact C-N 3.28Å; F605-H607 PolarHBondContact O-N 3.3Å; F605-F608 HydrophobicContact CB-CE1 4.13Å; F605-F608 HydrophobicContact CB-CE2 4.44Å; F605-F608 HydrophobicContact CB-CZ 3.9Å; F605-F608 HydrophobicContact CD1-CD1 4.35Å; F605-F608 AromaticContact CD1-CE1 3.61Å; F605-F608 HydrophobicContact CD1-CE1 3.61Å; F605-F608 HydrophobicContact CD1-CZ 4.14Å; F605-F608 HydrophobicContact CE1-CE1 4.26Å; F605-F608 AromaticContact CG-CE1 3.92Å; F605-F608 HydrophobicContact CG-CE1 3.92Å; F605-F608 AromaticContact CG-CZ 3.96Å; F605-F608 HydrophobicContact CG-CZ 3.96Å; F605-N625 HydrophobicContact CD1-CB 4.47Å; F605-N625 HydrophobicContact CD2-CB 4.2Å; F605-N625 HydrophobicContact CE1-CB 3.96Å; F605-N625 HydrophobicContact CE2-CB 3.66Å; F605-N625 HydrophobicContact CZ-CB 3.53Å; F605-N625 WeakPolarHBondContact CZ-O 3.48Å; F605-A627 HydrophobicContact CE1-CB 4.05Å; F605-A627 HydrophobicContact CZ-CB 4.42Å; F605-Y637 AromaticContact CD1-CD1 3.54Å; F605-Y637 HydrophobicContact CD1-CD1 3.54Å; F605-Y637 HydrophobicContact CD1-CE1 4.26Å; F605-Y637 HydrophobicContact CD1-CG 4.24Å; F605-Y637 AromaticContact CE1-CD1 3.97Å; F605-Y637 HydrophobicContact CE1-CD1 3.97Å
606P76.1Confident74.5Confident55 Ų5552.3 Ų52.336%0.35730%0.299SS..SBendtrans-59.8-36.3178.4-28.337.9000114L489 Y637L489-P606 HydrophobicContact CD2-CB 3.52Å; L489-P606 HydrophobicContact CD2-CG 3.83Å; P606-Y637 HydrophobicContact CG-CE2 4.14Å
607H74.1Confident73.7Confident94 Ų9456.4 Ų56.444%0.43533%0.325SS..  trans-159.2174.917949.1-95.2000108.1F605 D609 Y637F605-H607 VanDerWaalsContact C-N 3.28Å; F605-H607 PolarHBondContact O-N 3.3Å; H607-D609 IonicContact CD2-OD1 2.73Å; H607-D609 IonicContact CD2-OD2 2.62Å; H607-D609 IonicContact NE2-OD1 3.62Å; H607-D609 IonicContact NE2-OD2 2.58Å; H607-Y637 AromaticContact CD2-CD2 3.84Å; H607-Y637 AromaticContact NE2-CD2 3.7Å; H607-Y637 WeakPolarHBondContact O-CB 3.22Å
608F81.3Confident72.7Confident75 Ų7557.7 Ų57.733%0.32933%0.33SS..  trans-116.6125.1164.2-66.5-76.3000108.4F605 N625 K639F605-F608 HydrophobicContact CB-CE1 4.13Å; F605-F608 HydrophobicContact CB-CE2 4.44Å; F605-F608 HydrophobicContact CB-CZ 3.9Å; F605-F608 HydrophobicContact CD1-CD1 4.35Å; F605-F608 AromaticContact CD1-CE1 3.61Å; F605-F608 HydrophobicContact CD1-CE1 3.61Å; F605-F608 HydrophobicContact CD1-CZ 4.14Å; F605-F608 HydrophobicContact CE1-CE1 4.26Å; F605-F608 AromaticContact CG-CE1 3.92Å; F605-F608 HydrophobicContact CG-CE1 3.92Å; F605-F608 AromaticContact CG-CZ 3.96Å; F605-F608 HydrophobicContact CG-CZ 3.96Å; F608-N625 HydrophobicContact CE1-CB 4.17Å; F608-N625 HydrophobicContact CZ-CB 4.33Å; F608-N625 WeakPolarHBondContact CZ-OD1 3.3Å; F608-K639 HydrophobicContact CD1-CB 3.73Å; F608-K639 HydrophobicContact CD2-CB 4.34Å; F608-K639 HydrophobicContact CE1-CB 3.93Å; F608-K639 HydrophobicContact CE2-CD 4.46Å; F608-K639 HydrophobicContact CG-CB 3.93Å; F608-K639 HydrophobicContact CZ-CB 4.33Å
609D77.5Confident72Confident44 Ų4454.2 Ų54.224%0.23532%0.315CS..SBendtrans-75.5-32.8175.1-67.2-78.5000111.4K528 H607 I636 Y637K528-D609 WeakPolarHBondContact CE-OD1 3.48Å; K528-D609 IonicContact NZ-OD1 2.72Å; K528-D609 PolarHBondContact NZ-OD1 2.72Å; K528-D609 IonicContact NZ-OD2 2.64Å; K528-D609 PolarHBondContact NZ-OD2 2.88Å; H607-D609 IonicContact CD2-OD1 2.73Å; H607-D609 IonicContact CD2-OD2 2.62Å; H607-D609 IonicContact NE2-OD1 3.62Å; H607-D609 IonicContact NE2-OD2 2.58Å; D609-I636 HydrophobicContact CB-CG2 3.75Å; D609-I636 WeakPolarHBondContact OD2-CA 3.29Å; D609-Y637 PolarHBondContact N-O 3.1Å; D609-Y637 PolarHBondContact OD2-N 3.43Å
610V79.3Confident72Confident13 Ų1350.9 Ų50.98%0.07928%0.281CS..EExtended strand (participates in β ladder)trans-141.7125.6-178.3-175.70000110.7V534 E545 V548 Y637 F638 K639V534-V610 HydrophobicContact CG2-CG2 3.98Å; E545-V610 HydrophobicContact CG-CG1 4.35Å; V548-V610 HydrophobicContact CG2-CG1 3.91Å; V610-Y637 PolarHBondContact N-O 2.78Å; V610-F638 HydrophobicContact CB-CD1 3.72Å; V610-F638 HydrophobicContact CB-CE1 3.48Å; V610-F638 VanDerWaalsContact CB-CE1 3.48Å; V610-F638 HydrophobicContact CB-CG 4.45Å; V610-F638 HydrophobicContact CB-CZ 4.05Å; V610-F638 HydrophobicContact CG1-CD1 4.04Å; V610-F638 HydrophobicContact CG1-CE1 3.65Å; V610-F638 HydrophobicContact CG2-CD1 4.45Å; V610-F638 HydrophobicContact CG2-CE1 3.81Å; V610-F638 HydrophobicContact CG2-CZ 3.88Å; V610-F638 WeakPolarHBondContact O-CA 3.46Å; V610-K639 PolarHBondContact O-N 3.15Å
611N77.2Confident71.7Confident79 Ų7954 Ų5442%0.42229%0.292SS..EExtended strand (participates in β ladder)trans-98.1133.6165.3-63.7-25.9000108.7E545 K639E545-N611 WeakPolarHBondContact CB-O 3.35Å; N611-K639 WeakPolarHBondContact OD1-CB 3.24Å
612T75.9Confident71.6Confident7 Ų754.4 Ų54.44%0.04329%0.294CS..EExtended strand (participates in β ladder)trans-147.8146.6179.5-169.40000111.2E545 K639 L640 Q641E545-T612 WeakPolarHBondContact O-CB 3.32Å; E545-T612 PolarHBondContact O-OG1 2.86Å; T612-K639 PolarHBondContact N-O 2.83Å; T612-L640 HydrophobicContact CG2-CD1 3.76Å; T612-L640 HydrophobicContact CG2-CG 3.68Å; T612-L640 WeakPolarHBondContact O-CA 3.16Å; T612-Q641 PolarHBondContact O-N 3.14Å
613T72.1Confident71.8Confident86 Ų8654.6 Ų54.653%0.52829%0.289SS..EExtended strand (participates in β ladder)trans-100.4144.2174.948.40000110.4Q641T613-Q641 WeakPolarHBondContact CA-O 3.21Å; T613-Q641 HydrophobicContact CG2-CB 4.24Å
614A67.5Low71.8Confident2 Ų253.8 Ų53.82%0.01729%0.285CS..EExtended strand (participates in β ladder)trans-144.8158.7175.200000113F549 L619 Q641 S643F549-A614 HydrophobicContact CB-CB 4.25Å; F549-A614 HydrophobicContact CD1-CB 3.72Å; F549-A614 HydrophobicContact CD2-CB 3.35Å; F549-A614 HydrophobicContact CE1-CB 3.85Å; F549-A614 HydrophobicContact CE2-CB 3.49Å; F549-A614 VanDerWaalsContact CE2-CB 3.49Å; F549-A614 HydrophobicContact CG-CB 3.46Å; F549-A614 VanDerWaalsContact CG-CB 3.46Å; F549-A614 HydrophobicContact CZ-CB 3.74Å; A614-L619 HydrophobicContact CB-CD1 3.74Å; A614-L619 HydrophobicContact CB-CG 4.16Å; A614-Q641 PolarHBondContact N-O 3.44Å; A614-Q641 VanDerWaalsContact N-O 3.07Å; A614-S643 PolarHBondContact O-N 3.15Å; A614-S643 PolarHBondContact O-OG 3.48Å
615P66.8Low72.1Confident55 Ų5552.6 Ų52.636%0.35728%0.279SS..EExtended strand (participates in β ladder)trans-61.6137.9-176.9-22.534.2000113D617 I618 L619P615-D617 PolarHBondContact O-N 3.28Å; P615-D617 VanDerWaalsContact O-N 3.09Å; P615-I618 PolarHBondContact O-N 2.89Å; P615-L619 PolarHBondContact O-N 3.25Å
616K66.8Low72.3Confident87 Ų8751.3 Ų51.338%0.37827%0.273SS..Hα-helixtrans-51.5-31173.6-72-173.2171.7-164.40113.3I618 G620 A642K616-I618 PolarHBondContact O-N 2.95Å; K616-I618 VanDerWaalsContact O-N 3.08Å; K616-G620 WeakPolarHBondContact O-CA 3.4Å; K616-G620 PolarHBondContact O-N 2.86Å; K616-A642 WeakPolarHBondContact CE-O 3.38Å; K616-A642 HydrophobicContact CG-CB 4.15Å
617D62.6Low73Confident149 Ų14948.7 Ų48.780%0.79726%0.256SS*.Hα-helixtrans-56.2-25.6177-48-41.7000114P615P615-D617 PolarHBondContact O-N 3.28Å; P615-D617 VanDerWaalsContact O-N 3.09Å
618I61.2Low73.7Confident51 Ų5144.3 Ų44.326%0.26224%0.236SC..Hα-helixtrans-115.8-25.8-172.9-51.2168.4000112.3F549 K569 P615 K616F549-I618 HydrophobicContact CE1-CD1 3.91Å; F549-I618 HydrophobicContact CE2-CG2 4.31Å; F549-I618 HydrophobicContact CZ-CB 3.91Å; F549-I618 HydrophobicContact CZ-CD1 3.75Å; F549-I618 HydrophobicContact CZ-CG1 4.43Å; F549-I618 HydrophobicContact CZ-CG2 3.74Å; K569-I618 WeakPolarHBondContact CB-O 3.45Å; P615-I618 PolarHBondContact O-N 2.89Å; K616-I618 PolarHBondContact O-N 2.95Å; K616-I618 VanDerWaalsContact O-N 3.08Å
619L60.2Low74Confident6 Ų640.7 Ų40.73%0.03122%0.22CC..Hα-helixtrans-96-27.8175.1-73179.7000114.6V568 A614 P615 V624 L640 A642V568-L619 HydrophobicContact CB-CD2 4.12Å; V568-L619 HydrophobicContact CG1-CD2 4.11Å; V568-L619 HydrophobicContact CG2-CD2 4.5Å; A614-L619 HydrophobicContact CB-CD1 3.74Å; A614-L619 HydrophobicContact CB-CG 4.16Å; P615-L619 PolarHBondContact O-N 3.25Å; L619-V624 HydrophobicContact CD2-CB 4.31Å; L619-V624 HydrophobicContact CD2-CG2 4Å; L619-L640 HydrophobicContact CD1-CB 3.94Å; L619-L640 HydrophobicContact CD2-CB 4.17Å; L619-L640 HydrophobicContact CD2-CD2 3.82Å; L619-A642 HydrophobicContact CB-CB 4.44Å; L619-A642 HydrophobicContact CD1-CB 4.41Å
620G60Low74.5Confident17 Ų1738.7 Ų38.718%0.17521%0.209CC..  trans83.8-155.4-161.300000112.3K616 A642K616-G620 WeakPolarHBondContact O-CA 3.4Å; K616-G620 PolarHBondContact O-N 2.86Å; G620-A642 WeakPolarHBondContact O-CB 3.48Å
621E59Low74.7Confident179 Ų17940.3 Ų40.384%0.83622%0.221SC*.SBendtrans-97.9-12.3-173.3-57.2-172.5142.100114.2
622A63.9Low74.9Confident20 Ų2040 Ų4017%0.16523%0.225CC..SBendtrans-87.5157.1-178.600000112.2K515 E517K515-A622 WeakPolarHBondContact O-CB 3.49Å; E517-A622 HydrophobicContact CG-CB 4.42Å
623E79.1Confident75.2Confident39 Ų3944 Ų4418%0.18225%0.246CC..EExtended strand (participates in β ladder)trans-74.2137.3160.8-60.7-169.1130.100109.1K515 S516 E517 K639 Q641K515-E623 PolarHBondContact O-N 2.98Å; S516-E623 CarbonylContact C-O 3.48Å; S516-E623 WeakPolarHBondContact CA-O 3.45Å; S516-E623 WeakPolarHBondContact CB-O 3.38Å; E517-E623 PolarHBondContact N-O 3.15Å; E623-K639 VanDerWaalsContact OE1-CE 3.29Å; E623-K639 WeakPolarHBondContact OE1-CE 3.22Å; E623-K639 IonicContact OE1-NZ 2.97Å; E623-K639 PolarHBondContact OE1-NZ 2.85Å; E623-K639 WeakPolarHBondContact OE2-CE 3.46Å; E623-K639 IonicContact OE2-NZ 2.74Å; E623-K639 PolarHBondContact OE2-NZ 3.4Å; E623-Q641 WeakPolarHBondContact OE1-CG 3.38Å; E623-Q641 PolarHBondContact OE1-NE2 3.43Å
624V83.8Confident75.8Confident2 Ų242.8 Ų42.81%0.01224%0.236CC..EExtended strand (participates in β ladder)trans-113.6121.3179-173.10000109.8E517 V519 V568 V572 L619 L626 L640E517-V624 WeakPolarHBondContact O-CA 3.2Å; V519-V624 HydrophobicContact CG1-CG1 4.45Å; V568-V624 HydrophobicContact CG1-CG1 3.87Å; V572-V624 HydrophobicContact CG2-CG1 4.32Å; L619-V624 HydrophobicContact CD2-CB 4.31Å; L619-V624 HydrophobicContact CD2-CG2 4Å; V624-L626 HydrophobicContact CG1-CG 4.29Å; V624-L640 HydrophobicContact CB-CB 4.37Å; V624-L640 PolarHBondContact N-O 3.3Å; V624-L640 WeakPolarHBondContact O-CB 3.14Å; V624-L640 PolarHBondContact O-N 3.11Å
625N87.5Confident76.7Confident18 Ų1844.1 Ų44.110%0.09624%0.243CC..EExtended strand (participates in β ladder)trans-99112.5176.8-61.8-43.6000108.5E517 S518 V519 F605 F608E517-N625 PolarHBondContact O-N 3.36Å; S518-N625 WeakPolarHBondContact CA-O 3.44Å; V519-N625 PolarHBondContact N-O 2.96Å; F605-N625 HydrophobicContact CD1-CB 4.47Å; F605-N625 HydrophobicContact CD2-CB 4.2Å; F605-N625 HydrophobicContact CE1-CB 3.96Å; F605-N625 HydrophobicContact CE2-CB 3.66Å; F605-N625 HydrophobicContact CZ-CB 3.53Å; F605-N625 WeakPolarHBondContact CZ-O 3.48Å; F608-N625 HydrophobicContact CE1-CB 4.17Å; F608-N625 HydrophobicContact CZ-CB 4.33Å; F608-N625 WeakPolarHBondContact CZ-OD1 3.3Å
626L87.3Confident77.7Confident0 Ų041.5 Ų41.50%023%0.226CC..EExtended strand (participates in β ladder)trans-104.6121.7-173.9-88.1171000111.1V519 L552 V568 L571 V624 L628 F638 L640V519-L626 HydrophobicContact CG1-CD2 3.37Å; V519-L626 HydrophobicContact CG1-CG 4.33Å; V519-L626 WeakPolarHBondContact O-CA 3.33Å; L552-L626 HydrophobicContact CD1-CD1 4.28Å; V568-L626 HydrophobicContact CG1-CD1 4.1Å; V568-L626 HydrophobicContact CG1-CD2 4.43Å; V568-L626 HydrophobicContact CG1-CG 4.47Å; V568-L626 HydrophobicContact CG2-CD1 4.15Å; L571-L626 HydrophobicContact CD2-CD2 4.32Å; V624-L626 HydrophobicContact CG1-CG 4.29Å; L626-L628 HydrophobicContact CB-CD2 4.32Å; L626-L628 HydrophobicContact CB-CG 4.39Å; L626-L628 HydrophobicContact CD2-CD2 4.05Å; L626-F638 HydrophobicContact CB-CB 3.71Å; L626-F638 PolarHBondContact N-O 3.14Å; L626-F638 PolarHBondContact O-N 3.39Å; L626-L640 HydrophobicContact CD1-CD1 3.87Å; L626-L640 HydrophobicContact CD1-CD2 3.8Å; L626-L640 HydrophobicContact CD1-CG 4.44Å
627A89.3Confident78.6Confident0 Ų038 Ų380%021%0.211CC..EExtended strand (participates in β ladder)trans-97.7104.6166.600000108.9V519 A520 A521 I595 I603 F605 Y637V519-A627 PolarHBondContact O-N 3.34Å; A520-A627 VanDerWaalsContact CA-O 3.31Å; A520-A627 WeakPolarHBondContact CA-O 3.48Å; A520-A627 HydrophobicContact CB-CB 4.09Å; A521-A627 PolarHBondContact N-O 3.45Å; I595-A627 HydrophobicContact CD1-CB 4.28Å; I603-A627 HydrophobicContact CG2-CB 4.44Å; F605-A627 HydrophobicContact CE1-CB 4.05Å; F605-A627 HydrophobicContact CZ-CB 4.42Å; A627-Y637 HydrophobicContact CB-CD1 4.18Å; A627-Y637 HydrophobicContact CB-CE1 4.2Å
628L89Confident79.8Confident1 Ų131 Ų311%0.00517%0.173CC..EExtended strand (participates in β ladder)trans-99.6121.7-177.1-61.3-170.5000111.5A521 A523 L526 L552 L556 L626 I636 F638A521-L628 HydrophobicContact CB-CD2 4.1Å; A521-L628 WeakPolarHBondContact O-CA 3.4Å; A523-L628 HydrophobicContact CB-CB 4.15Å; A523-L628 HydrophobicContact CB-CD1 4.01Å; A523-L628 HydrophobicContact CB-CD2 4.37Å; A523-L628 HydrophobicContact CB-CG 4.42Å; L526-L628 HydrophobicContact CD1-CD1 3.78Å; L552-L628 HydrophobicContact CD2-CD1 3.75Å; L556-L628 HydrophobicContact CD2-CD1 4.42Å; L556-L628 HydrophobicContact CD2-CD2 4.01Å; L626-L628 HydrophobicContact CB-CD2 4.32Å; L626-L628 HydrophobicContact CB-CG 4.39Å; L626-L628 HydrophobicContact CD2-CD2 4.05Å; L628-I636 PolarHBondContact N-O 3.08Å; L628-I636 PolarHBondContact O-N 2.8Å; L628-F638 HydrophobicContact CB-CD2 4.41Å; L628-F638 HydrophobicContact CD1-CD2 3.58Å; L628-F638 HydrophobicContact CD1-CE2 3.69Å; L628-F638 HydrophobicContact CD1-CG 4.33Å; L628-F638 HydrophobicContact CG-CD2 3.94Å; L628-F638 HydrophobicContact CG-CE2 4.41Å
629V89.1Confident80.9Confident0 Ų030.6 Ų30.60%017%0.169CC..EExtended strand (participates in β ladder)trans-90.3125.9173.1-174.10000109.1A521 R522 A523 L559 Y593 I595 L633 D634 L635A521-V629 PolarHBondContact O-N 2.78Å; R522-V629 CarbonylContact C-O 3.52Å; R522-V629 WeakPolarHBondContact CA-O 3.33Å; R522-V629 HydrophobicContact CG-CB 4.33Å; R522-V629 WeakPolarHBondContact CG-O 3.21Å; A523-V629 PolarHBondContact N-O 2.95Å; L559-V629 HydrophobicContact CD1-CG2 3.97Å; L559-V629 HydrophobicContact CD2-CB 4.13Å; L559-V629 HydrophobicContact CD2-CG2 3.75Å; Y593-V629 HydrophobicContact CD1-CG1 3.91Å; Y593-V629 HydrophobicContact CD1-CG2 4.16Å; Y593-V629 HydrophobicContact CE1-CG1 4.38Å; Y593-V629 HydrophobicContact CG-CG2 4.3Å; I595-V629 HydrophobicContact CD1-CG2 3.91Å; V629-L633 HydrophobicContact CG1-CB 4.46Å; V629-L633 HydrophobicContact CG1-CD2 3.83Å; V629-D634 WeakPolarHBondContact CA-O 3.14Å; V629-L635 HydrophobicContact CG2-CD2 3.85Å
630T87.4Confident82.1Confident1 Ų130.3 Ų30.31%0.00617%0.168CC..  trans-74.7-171.6179.667.50000112.9R522 L526 S632 L633 D634 I636R522-T630 PolarHBondContact NE-O 3.34Å; L526-T630 WeakPolarHBondContact O-CB 3.46Å; L526-T630 WeakPolarHBondContact O-CG2 3.25Å; T630-S632 VanDerWaalsContact C-N 3.3Å; T630-S632 PolarHBondContact OG1-N 2.98Å; T630-S632 VanDerWaalsContact OG1-N 3.11Å; T630-L633 PolarHBondContact OG1-N 3.16Å; T630-D634 WeakPolarHBondContact CB-OD2 3.29Å; T630-D634 HydrophobicContact CG2-CB 3.79Å; T630-D634 WeakPolarHBondContact CG2-OD2 3.26Å; T630-D634 PolarHBondContact N-O 3.37Å; T630-D634 PolarHBondContact OG1-N 2.92Å; T630-D634 PolarHBondContact OG1-OD2 3.45Å; T630-I636 HydrophobicContact CG2-CD1 3.69Å; T630-I636 HydrophobicContact CG2-CG1 3.99Å
631S82.4Confident82.9Confident48 Ų4833.3 Ų33.334%0.33618%0.177SC..THydrogen-bonded Turntrans-59-44.416349.40000111.5R522 L633R522-S631 PolarHBondContact NH2-O 3.12Å; R522-S631 VanDerWaalsContact NH2-O 3.15Å; S631-L633 VanDerWaalsContact C-N 3.3Å; S631-L633 PolarHBondContact O-N 3.37Å
632S81.6Confident83.6Confident72 Ų7225.9 Ų25.950%0.50315%0.146SC..THydrogen-bonded Turntrans-87.711.9-173-53.60000114T630 D634T630-S632 VanDerWaalsContact C-N 3.3Å; T630-S632 PolarHBondContact OG1-N 2.98Å; T630-S632 VanDerWaalsContact OG1-N 3.11Å; S632-D634 PolarHBondContact O-N 3.35Å
633L82.3Confident83.7Confident90 Ų9027.3 Ų27.347%0.47116%0.155SC..  trans65.611.9-177.5-50.7179.3000115.7Y593 V629 T630 S631Y593-L633 HydrophobicContact CD1-CD2 4.19Å; Y593-L633 HydrophobicContact CE1-CD2 4.06Å; V629-L633 HydrophobicContact CG1-CB 4.46Å; V629-L633 HydrophobicContact CG1-CD2 3.83Å; T630-L633 PolarHBondContact OG1-N 3.16Å; S631-L633 VanDerWaalsContact C-N 3.3Å; S631-L633 PolarHBondContact O-N 3.37Å
634D84.9Confident82.2Confident61 Ų6129.1 Ų29.133%0.32617%0.172SC..  trans-60.5145168.7-36-77.6000110.1V629 T630 S632V629-D634 WeakPolarHBondContact CA-O 3.14Å; T630-D634 WeakPolarHBondContact CB-OD2 3.29Å; T630-D634 HydrophobicContact CG2-CB 3.79Å; T630-D634 WeakPolarHBondContact CG2-OD2 3.26Å; T630-D634 PolarHBondContact N-O 3.37Å; T630-D634 PolarHBondContact OG1-N 2.92Å; T630-D634 PolarHBondContact OG1-OD2 3.45Å; S632-D634 PolarHBondContact O-N 3.35Å
635L87.1Confident80.3Confident30 Ų3034.3 Ų34.316%0.15721%0.206CC..EExtended strand (participates in β ladder)trans-94.2129.5168.9-63.2176000110.1K528 I595 V629 Y637K528-L635 PolarHBondContact NZ-O 3.31Å; I595-L635 HydrophobicContact CD1-CD2 3.84Å; I595-L635 HydrophobicContact CG1-CD1 4.03Å; I595-L635 HydrophobicContact CG1-CD2 3.63Å; V629-L635 HydrophobicContact CG2-CD2 3.85Å; L635-Y637 HydrophobicContact CB-CE2 4.2Å; L635-Y637 WeakPolarHBondContact CD1-OH 3.07Å
636I86.3Confident77.6Confident0 Ų041.6 Ų41.60%024%0.239CC..EExtended strand (participates in β ladder)trans-123.2118.5169.7-43.8-179.6000108L526 K528 V534 D609 L628 T630 F638L526-I636 HydrophobicContact CB-CD1 4.48Å; K528-I636 HydrophobicContact CB-CD1 3.99Å; K528-I636 HydrophobicContact CB-CG1 4.27Å; K528-I636 HydrophobicContact CD-CG1 4.13Å; K528-I636 HydrophobicContact CG-CD1 4.3Å; K528-I636 HydrophobicContact CG-CG1 4.3Å; V534-I636 HydrophobicContact CG1-CD1 3.88Å; V534-I636 HydrophobicContact CG2-CD1 4.18Å; V534-I636 HydrophobicContact CG2-CG2 3.94Å; D609-I636 HydrophobicContact CB-CG2 3.75Å; D609-I636 WeakPolarHBondContact OD2-CA 3.29Å; L628-I636 PolarHBondContact N-O 3.08Å; L628-I636 PolarHBondContact O-N 2.8Å; T630-I636 HydrophobicContact CG2-CD1 3.69Å; T630-I636 HydrophobicContact CG2-CG1 3.99Å; I636-F638 HydrophobicContact CB-CD2 4.34Å; I636-F638 HydrophobicContact CB-CE2 4Å; I636-F638 HydrophobicContact CG2-CD2 3.93Å; I636-F638 HydrophobicContact CG2-CE2 3.42Å; I636-F638 VanDerWaalsContact CG2-CE2 3.42Å; I636-F638 HydrophobicContact CG2-CZ 4.26Å
637Y87.3Confident75.3Confident15 Ų1549.8 Ų49.86%0.05928%0.277CS..EExtended strand (participates in β ladder)trans-96.2126.2-176.6-61.5-69.4000111F605 P606 H607 D609 V610 A627 L635F605-Y637 AromaticContact CD1-CD1 3.54Å; F605-Y637 HydrophobicContact CD1-CD1 3.54Å; F605-Y637 HydrophobicContact CD1-CE1 4.26Å; F605-Y637 HydrophobicContact CD1-CG 4.24Å; F605-Y637 AromaticContact CE1-CD1 3.97Å; F605-Y637 HydrophobicContact CE1-CD1 3.97Å; P606-Y637 HydrophobicContact CG-CE2 4.14Å; H607-Y637 AromaticContact CD2-CD2 3.84Å; H607-Y637 AromaticContact NE2-CD2 3.7Å; H607-Y637 WeakPolarHBondContact O-CB 3.22Å; D609-Y637 PolarHBondContact N-O 3.1Å; D609-Y637 PolarHBondContact OD2-N 3.43Å; V610-Y637 PolarHBondContact N-O 2.78Å; A627-Y637 HydrophobicContact CB-CD1 4.18Å; A627-Y637 HydrophobicContact CB-CE1 4.2Å; L635-Y637 HydrophobicContact CB-CE2 4.2Å; L635-Y637 WeakPolarHBondContact CD1-OH 3.07Å
638F86.9Confident72.4Confident0 Ų055.2 Ų55.20%031%0.31CS..EExtended strand (participates in β ladder)trans-121.7123.7-171.7-90.1-89000110.6L526 V534 V548 V610 L626 L628 I636 L640L526-F638 HydrophobicContact CD1-CE2 4.38Å; V534-F638 HydrophobicContact CG2-CZ 4.41Å; V548-F638 HydrophobicContact CB-CE1 4.13Å; V548-F638 HydrophobicContact CG1-CE1 3.43Å; V548-F638 VanDerWaalsContact CG1-CE1 3.43Å; V548-F638 HydrophobicContact CG1-CZ 3.68Å; V610-F638 HydrophobicContact CB-CD1 3.72Å; V610-F638 HydrophobicContact CB-CE1 3.48Å; V610-F638 VanDerWaalsContact CB-CE1 3.48Å; V610-F638 HydrophobicContact CB-CG 4.45Å; V610-F638 HydrophobicContact CB-CZ 4.05Å; V610-F638 HydrophobicContact CG1-CD1 4.04Å; V610-F638 HydrophobicContact CG1-CE1 3.65Å; V610-F638 HydrophobicContact CG2-CD1 4.45Å; V610-F638 HydrophobicContact CG2-CE1 3.81Å; V610-F638 HydrophobicContact CG2-CZ 3.88Å; V610-F638 WeakPolarHBondContact O-CA 3.46Å; L626-F638 HydrophobicContact CB-CB 3.71Å; L626-F638 PolarHBondContact N-O 3.14Å; L626-F638 PolarHBondContact O-N 3.39Å; L628-F638 HydrophobicContact CB-CD2 4.41Å; L628-F638 HydrophobicContact CD1-CD2 3.58Å; L628-F638 HydrophobicContact CD1-CE2 3.69Å; L628-F638 HydrophobicContact CD1-CG 4.33Å; L628-F638 HydrophobicContact CG-CD2 3.94Å; L628-F638 HydrophobicContact CG-CE2 4.41Å; I636-F638 HydrophobicContact CB-CD2 4.34Å; I636-F638 HydrophobicContact CB-CE2 4Å; I636-F638 HydrophobicContact CG2-CD2 3.93Å; I636-F638 HydrophobicContact CG2-CE2 3.42Å; I636-F638 VanDerWaalsContact CG2-CE2 3.42Å; I636-F638 HydrophobicContact CG2-CZ 4.26Å; F638-L640 HydrophobicContact CB-CD1 3.72Å; F638-L640 HydrophobicContact CD1-CD1 4.18Å; F638-L640 HydrophobicContact CG-CD1 4.4Å
639K84.9Confident69.4Low44 Ų4459.8 Ų59.819%0.19134%0.341CS..EExtended strand (participates in β ladder)trans-99.1117.4167-171.1170.8-172.9-171.90110.1F608 V610 N611 T612 E623 Q641F608-K639 HydrophobicContact CD1-CB 3.73Å; F608-K639 HydrophobicContact CD2-CB 4.34Å; F608-K639 HydrophobicContact CE1-CB 3.93Å; F608-K639 HydrophobicContact CE2-CD 4.46Å; F608-K639 HydrophobicContact CG-CB 3.93Å; F608-K639 HydrophobicContact CZ-CB 4.33Å; V610-K639 PolarHBondContact O-N 3.15Å; N611-K639 WeakPolarHBondContact OD1-CB 3.24Å; T612-K639 PolarHBondContact N-O 2.83Å; E623-K639 VanDerWaalsContact OE1-CE 3.29Å; E623-K639 WeakPolarHBondContact OE1-CE 3.22Å; E623-K639 IonicContact OE1-NZ 2.97Å; E623-K639 PolarHBondContact OE1-NZ 2.85Å; E623-K639 WeakPolarHBondContact OE2-CE 3.46Å; E623-K639 IonicContact OE2-NZ 2.74Å; E623-K639 PolarHBondContact OE2-NZ 3.4Å; K639-Q641 HydrophobicContact CD-CG 4.42Å; K639-Q641 HydrophobicContact CG-CG 4.29Å
640L84.9Confident67Low0 Ų066.4 Ų66.40%038%0.384CS..EExtended strand (participates in β ladder)trans-106.8112.3177.7-83.268000109.9F549 L552 V568 T612 L619 V624 L626 F638F549-L640 HydrophobicContact CD2-CD2 4.16Å; L552-L640 HydrophobicContact CD1-CD2 3.98Å; V568-L640 HydrophobicContact CG2-CD2 4.28Å; T612-L640 HydrophobicContact CG2-CD1 3.76Å; T612-L640 HydrophobicContact CG2-CG 3.68Å; T612-L640 WeakPolarHBondContact O-CA 3.16Å; L619-L640 HydrophobicContact CD1-CB 3.94Å; L619-L640 HydrophobicContact CD2-CB 4.17Å; L619-L640 HydrophobicContact CD2-CD2 3.82Å; V624-L640 HydrophobicContact CB-CB 4.37Å; V624-L640 PolarHBondContact N-O 3.3Å; V624-L640 WeakPolarHBondContact O-CB 3.14Å; V624-L640 PolarHBondContact O-N 3.11Å; L626-L640 HydrophobicContact CD1-CD1 3.87Å; L626-L640 HydrophobicContact CD1-CD2 3.8Å; L626-L640 HydrophobicContact CD1-CG 4.44Å; F638-L640 HydrophobicContact CB-CD1 3.72Å; F638-L640 HydrophobicContact CD1-CD1 4.18Å; F638-L640 HydrophobicContact CG-CD1 4.4Å
641Q77.7Confident64.2Low80 Ų8069.4 Ų69.437%0.37441%0.409SS..EExtended strand (participates in β ladder)trans-99130.8178.6-62.8-171.9-61.600110.8T612 T613 A614 E623 K639 S643T612-Q641 PolarHBondContact O-N 3.14Å; T613-Q641 WeakPolarHBondContact CA-O 3.21Å; T613-Q641 HydrophobicContact CG2-CB 4.24Å; A614-Q641 PolarHBondContact N-O 3.44Å; A614-Q641 VanDerWaalsContact N-O 3.07Å; E623-Q641 WeakPolarHBondContact OE1-CG 3.38Å; E623-Q641 PolarHBondContact OE1-NE2 3.43Å; K639-Q641 HydrophobicContact CD-CG 4.42Å; K639-Q641 HydrophobicContact CG-CG 4.29Å; Q641-S643 PolarHBondContact O-N 3.36Å; Q641-S643 VanDerWaalsContact O-N 3.11Å
642A72.6Confident61.9Low22 Ų2272.5 Ų72.518%0.18243%0.428CS..EExtended strand (participates in β ladder)trans-8089.8-177.100000111.3K616 L619 G620 S644K616-A642 WeakPolarHBondContact CE-O 3.38Å; K616-A642 HydrophobicContact CG-CB 4.15Å; L619-A642 HydrophobicContact CB-CB 4.44Å; L619-A642 HydrophobicContact CD1-CB 4.41Å; G620-A642 WeakPolarHBondContact O-CB 3.48Å; A642-S644 PolarHBondContact O-N 2.93Å
643S65.9Low59.6Low51 Ų5177.2 Ų77.236%0.35744%0.444SS..EExtended strand (participates in β ladder)trans-68.7122.5-179.250.50000111.1A614 Q641A614-S643 PolarHBondContact O-N 3.15Å; A614-S643 PolarHBondContact O-OG 3.48Å; Q641-S643 PolarHBondContact O-N 3.36Å; Q641-S643 VanDerWaalsContact O-N 3.11Å
644S49Very low57.6Low76 Ų7679.6 Ų79.653%0.53145%0.451SS..  trans-63.5149.1161.7430000109.9A642 Q646A642-S644 PolarHBondContact O-N 2.93Å; S644-Q646 PolarHBondContact O-N 3.13Å; S644-Q646 VanDerWaalsContact O-N 3.07Å
645P42Very low55.9Low111 Ų11178.1 Ų78.172%0.72144%0.443SS*.  trans-61.7113.6162.728.1-32.1000107.9E647P645-E647 PolarHBondContact O-N 2.88Å
646Q32.7Very low54Low172 Ų17282.4 Ų82.480%0.80446%0.462SS*.  trans-75.1105.6164.5-175.3173.33.100106.9S644 V648S644-Q646 PolarHBondContact O-N 3.13Å; S644-Q646 VanDerWaalsContact O-N 3.07Å; Q646-V648 PolarHBondContact O-N 3.11Å; Q646-V648 VanDerWaalsContact O-N 3.12Å
647E38Very low52.6Low171 Ų17184.4 Ų84.480%0.79948%0.476SS*.  trans-65.7110.8176.4-68.4-170.6114.400110.1P645P645-E647 PolarHBondContact O-N 2.88Å
648V28.8Very low51.4Low114 Ų11486.1 Ų86.169%0.69149%0.493SS*.  trans-109.890.9161.5-177.80000107.3Q646Q646-V648 PolarHBondContact O-N 3.11Å; Q646-V648 VanDerWaalsContact O-N 3.12Å
649C25.7Very low50.5Low98 Ų9891.2 Ų91.266%0.66251%0.513SS*.  trans68.2121.8170.4-58.60000117.8A651C649-A651 PolarHBondContact O-N 2.93Å
650P39.1Very low50.1Low138 Ų13889.1 Ų89.190%0.89650%0.504SS*.SBendtrans-77.671.6169.234-35.3000111
651A29.1Very low49.5Very low65 Ų6591.9 Ų91.954%0.53752%0.521SS..SBendtrans-122.5138.916800000109.3C649 M653C649-A651 PolarHBondContact O-N 2.93Å; A651-M653 PolarHBondContact O-N 3.34Å; A651-M653 VanDerWaalsContact O-N 3.07Å
652P34.2Very low49.3Very low113 Ų11388.8 Ų88.873%0.73451%0.507SS*.  trans-61.5118.1172.826.2-32.8000108.3K654P652-K654 PolarHBondContact O-N 3.16Å
653M31.5Very low49.3Very low170 Ų17089.8 Ų89.884%0.83751%0.512SS*.  trans-58.4100.4-179.8-71-176.2178.200109.4A651 I655A651-M653 PolarHBondContact O-N 3.34Å; A651-M653 VanDerWaalsContact O-N 3.07Å; M653-I655 PolarHBondContact O-N 3.16Å
654K40.9Very low49.5Very low140 Ų14092.4 Ų92.461%0.60952%0.522SS*.  trans-71118.6-175.4-67-175.1-174.9176.80108.8P652 H656P652-K654 PolarHBondContact O-N 3.16Å; K654-H656 VanDerWaalsContact C-N 3.31Å; K654-H656 WeakPolarHBondContact CB-CD2 3.43Å; K654-H656 VanDerWaalsContact CD-NE2 3.31Å; K654-H656 WeakPolarHBondContact CD-NE2 3.47Å; K654-H656 PolarHBondContact O-N 3.44Å
655I48.4Very low50.7Low30 Ų3092 Ų9215%0.15451%0.512CS..  trans-62.891.7172.9-62.6177.1000108.3M653 Q670 P685 E694M653-I655 PolarHBondContact O-N 3.16Å; I655-Q670 PolarHBondContact O-NE2 2.78Å; I655-P685 HydrophobicContact CD1-CB 3.93Å; I655-P685 HydrophobicContact CG2-CB 4.24Å; I655-E694 WeakPolarHBondContact CA-OE1 3.12Å; I655-E694 HydrophobicContact CG1-CG 4.48Å; I655-E694 WeakPolarHBondContact CG2-OE1 3.18Å
656H48Very low52.4Low121 Ų12196.8 Ų96.856%0.5652%0.516SS*.  trans-118.145.5-171.9-88.4-50.3000111.8K654 A658K654-H656 VanDerWaalsContact C-N 3.31Å; K654-H656 WeakPolarHBondContact CB-CD2 3.43Å; K654-H656 VanDerWaalsContact CD-NE2 3.31Å; K654-H656 WeakPolarHBondContact CD-NE2 3.47Å; K654-H656 PolarHBondContact O-N 3.44Å; H656-A658 PolarHBondContact O-N 2.83Å
657S57.6Low54.4Low42 Ų4290.4 Ų90.429%0.29449%0.485SS..  trans-64.8117.2148-174.10000108.1Y659 H673S657-Y659 PolarHBondContact O-N 2.91Å; S657-Y659 PolarHBondContact OG-N 3.47Å; S657-Y659 PolarHBondContact OG-O 3.29Å; S657-H673 PolarHBondContact O-CE1 3.17Å; S657-H673 PolarHBondContact O-ND1 3.35Å
658A61.3Low55.9Low50 Ų5091.4 Ų91.441%0.41349%0.49SS..SBendtrans-74.79.2171.600000112.6H656 R666 F667H656-A658 PolarHBondContact O-N 2.83Å; A658-R666 CarbonylContact O-C 3.58Å; A658-R666 VanDerWaalsContact O-CA 3.26Å; A658-R666 WeakPolarHBondContact O-CA 3.26Å; A658-R666 WeakPolarHBondContact O-CG 3.39Å; A658-F667 PolarHBondContact O-N 3.1Å
659Y68.8Low58Low108 Ų10890.1 Ų90.142%0.42448%0.479SS..BIsolated β-bridgetrans-145.5132.9-164.4-173.1-101000110S657 P661 N664 E665S657-Y659 PolarHBondContact O-N 2.91Å; S657-Y659 PolarHBondContact OG-N 3.47Å; S657-Y659 PolarHBondContact OG-O 3.29Å; Y659-P661 WeakPolarHBondContact O-CD 3.27Å; Y659-N664 HydrophobicContact CE1-CB 4.21Å; Y659-N664 HydrophobicContact CE2-CB 3.89Å; Y659-N664 VanDerWaalsContact CE2-O 3.23Å; Y659-N664 WeakPolarHBondContact CE2-O 3.5Å; Y659-N664 VanDerWaalsContact CZ-CA 3.44Å; Y659-N664 WeakPolarHBondContact OH-CB 3.19Å; Y659-N664 PolarHBondContact OH-OD1 2.96Å; Y659-E665 WeakPolarHBondContact CA-O 3.39Å
660C76.8Confident60Low0 Ų088.9 Ų88.90%046%0.464CS..  trans-75.3122.1177.6177.20000111.3F662 C663 N664 E665 F667 H676 H681C660-F662 PolarHBondContact O-N 2.88Å; C660-F662 PolarHBondContact SG-N 2.86Å; C660-F662 VanDerWaalsContact SG-N 3.41Å; C660-C663 PolarHBondContact O-N 3.46Å; C660-N664 PolarHBondContact O-N 3.17Å; C660-E665 PolarHBondContact N-O 3.27Å; C660-F667 HydrophobicContact CB-CE2 4.06Å; C660-H676 VanDerWaalsContact CB-NE2 3.29Å; C660-H676 WeakPolarHBondContact CB-NE2 3.31Å; C660-H676 PolarHBondContact SG-NE2 2.87Å; C660-H681 VanDerWaalsContact SG-CD2 3.5Å
661P71.9Confident61.7Low57 Ų5785.9 Ų85.937%0.3745%0.446SS..THydrogen-bonded Turntrans-67.37.9177.7-21.335.4000115.9Y659 F696Y659-P661 WeakPolarHBondContact O-CD 3.27Å; P661-F696 HydrophobicContact CG-CE2 4.17Å; P661-F696 HydrophobicContact CG-CZ 3.87Å
662F73.2Confident64Low15 Ų1585.9 Ų85.97%0.06644%0.437CS..THydrogen-bonded Turntrans-129.1-5.2-174.5-54.6-76.7000114.5C660 L677 H681 V683 F696 Q711 V714C660-F662 PolarHBondContact O-N 2.88Å; C660-F662 PolarHBondContact SG-N 2.86Å; C660-F662 VanDerWaalsContact SG-N 3.41Å; F662-L677 HydrophobicContact CD2-CD2 3.77Å; F662-L677 HydrophobicContact CE2-CD2 3.95Å; F662-H681 HydrophobicContact CB-CB 4.49Å; F662-H681 WeakPolarHBondContact CB-CE1 3.41Å; F662-H681 VanDerWaalsContact CB-ND1 3.29Å; F662-H681 WeakPolarHBondContact CB-ND1 3.48Å; F662-H681 HydrophobicContact CD2-CB 4.22Å; F662-H681 HydrophobicContact CG-CB 4.48Å; F662-H681 PolarHBondContact O-CE1 3.41Å; F662-V683 HydrophobicContact CE2-CG2 4.06Å; F662-V683 HydrophobicContact CZ-CG2 4.31Å; F662-F696 HydrophobicContact CE2-CB 4.47Å; F662-F696 HydrophobicContact CE2-CD1 4.08Å; F662-F696 HydrophobicContact CE2-CD2 4.09Å; F662-F696 HydrophobicContact CE2-CE1 4.39Å; F662-F696 HydrophobicContact CE2-CE2 4.4Å; F662-F696 AromaticContact CE2-CG 3.93Å; F662-F696 HydrophobicContact CE2-CG 3.93Å; F662-F696 HydrophobicContact CZ-CB 4.2Å; F662-F696 AromaticContact CZ-CD2 3.9Å; F662-F696 HydrophobicContact CZ-CD2 3.9Å; F662-F696 HydrophobicContact CZ-CE2 4.48Å; F662-F696 AromaticContact CZ-CG 3.95Å; F662-F696 HydrophobicContact CZ-CG 3.95Å; F662-Q711 HydrophobicContact CD1-CB 4.21Å; F662-Q711 HydrophobicContact CD1-CG 4.07Å; F662-Q711 PolarHBondContact O-NE2 3.31Å; F662-V714 HydrophobicContact CE1-CB 4.23Å; F662-V714 HydrophobicContact CE1-CG1 4.07Å; F662-V714 HydrophobicContact CE1-CG2 4.33Å; F662-V714 HydrophobicContact CZ-CG1 4.44Å
663C73.3Confident66.2Low44 Ų4480.8 Ų80.830%0.29740%0.403SS..THydrogen-bonded Turntrans-157.13.6179.572.60000115.6C660 E665 H676 H681C660-C663 PolarHBondContact O-N 3.46Å; C663-E665 PolarHBondContact O-N 3.43Å; C663-E665 VanDerWaalsContact O-N 3.15Å; C663-E665 VanDerWaalsContact SG-CG 3.58Å; C663-H676 PolarHBondContact SG-CE1 2.81Å; C663-H676 PolarHBondContact SG-NE2 2.91Å; C663-H681 WeakPolarHBondContact CB-NE2 3.41Å; C663-H681 PolarHBondContact SG-NE2 3.04Å
664N69Low68.4Low106 Ų10674.5 Ų74.557%0.56737%0.374SS*.  trans64.713.2177.8-53.7-7.3000115.7Y659 C660Y659-N664 HydrophobicContact CE1-CB 4.21Å; Y659-N664 HydrophobicContact CE2-CB 3.89Å; Y659-N664 VanDerWaalsContact CE2-O 3.23Å; Y659-N664 WeakPolarHBondContact CE2-O 3.5Å; Y659-N664 VanDerWaalsContact CZ-CA 3.44Å; Y659-N664 WeakPolarHBondContact OH-CB 3.19Å; Y659-N664 PolarHBondContact OH-OD1 2.96Å; C660-N664 PolarHBondContact O-N 3.17Å
665E74.8Confident70.3Confident68 Ų6872 Ų7232%0.31837%0.367SS..  trans-74.2137.5172.3-70.8173.2-161.200110.5Y659 C660 C663 F667 H676 K680Y659-E665 WeakPolarHBondContact CA-O 3.39Å; C660-E665 PolarHBondContact N-O 3.27Å; C663-E665 PolarHBondContact O-N 3.43Å; C663-E665 VanDerWaalsContact O-N 3.15Å; C663-E665 VanDerWaalsContact SG-CG 3.58Å; E665-F667 HydrophobicContact CB-CE2 3.6Å; E665-F667 HydrophobicContact CB-CZ 3.55Å; E665-F667 VanDerWaalsContact O-CE2 3.29Å; E665-F667 WeakPolarHBondContact O-CE2 3.38Å; E665-H676 IonicContact OE2-CE1 3.34Å; E665-H676 PolarHBondContact OE2-CE1 2.76Å; E665-H676 IonicContact OE2-ND1 2.72Å; E665-H676 PolarHBondContact OE2-ND1 2.95Å; E665-K680 IonicContact OE1-NZ 3Å; E665-K680 PolarHBondContact OE1-NZ 3.38Å; E665-K680 IonicContact OE2-NZ 2.61Å; E665-K680 PolarHBondContact OE2-NZ 3.24Å
666R76.6Confident72Confident211 Ų21171 Ų7180%0.79636%0.361SS*.BIsolated β-bridgetrans-102.4135.2-179.1-168.8-176179.2171.8-0.4110.6A658A658-R666 CarbonylContact O-C 3.58Å; A658-R666 VanDerWaalsContact O-CA 3.26Å; A658-R666 WeakPolarHBondContact O-CA 3.26Å; A658-R666 WeakPolarHBondContact O-CG 3.39Å
667F76.3Confident73.6Confident37 Ų3765.2 Ų65.216%0.16234%0.335CS..  trans-122.4138.5-176.3-62-79.9000111.3A658 C660 E665 D672 H673 H676A658-F667 PolarHBondContact O-N 3.1Å; C660-F667 HydrophobicContact CB-CE2 4.06Å; E665-F667 HydrophobicContact CB-CE2 3.6Å; E665-F667 HydrophobicContact CB-CZ 3.55Å; E665-F667 VanDerWaalsContact O-CE2 3.29Å; E665-F667 WeakPolarHBondContact O-CE2 3.38Å; F667-D672 HydrophobicContact CD1-CB 4.24Å; F667-H673 HydrophobicContact CB-CB 3.85Å; F667-H673 HydrophobicContact CD2-CB 4.08Å; F667-H673 AromaticContact CD2-CD2 3.82Å; F667-H673 HydrophobicContact CG-CB 3.93Å; F667-H676 HydrophobicContact CE1-CB 3.83Å; F667-H676 AromaticContact CE1-CG 3.96Å; F667-H676 HydrophobicContact CE2-CB 4.24Å; F667-H676 AromaticContact CE2-CD2 3.74Å; F667-H676 AromaticContact CE2-CG 3.72Å; F667-H676 AromaticContact CE2-ND1 3.96Å; F667-H676 HydrophobicContact CZ-CB 3.66Å; F667-H676 AromaticContact CZ-CD2 3.79Å; F667-H676 AromaticContact CZ-CE1 3.77Å; F667-H676 AromaticContact CZ-CG 3.27Å; F667-H676 AromaticContact CZ-ND1 3.26Å; F667-H676 VanDerWaalsContact CZ-ND1 3.26Å; F667-H676 WeakPolarHBondContact CZ-ND1 3.23Å
668Q68.1Low74.8Confident193 Ų19367.9 Ų67.990%0.90234%0.341SS*.SBendtrans-86.8-39.1175.9-65.3177.9-2.100111.3
669N72.3Confident75.6Confident87 Ų8771.3 Ų71.347%0.46535%0.349SS..SBendtrans-103.9144.5179.3-49.9-54000112.4S671 D672 H673N669-S671 VanDerWaalsContact C-N 3.34Å; N669-S671 WeakPolarHBondContact CB-OG 3Å; N669-S671 PolarHBondContact O-N 3.49Å; N669-D672 HydrophobicContact CB-CB 4.41Å; N669-D672 WeakPolarHBondContact CB-OD2 3.32Å; N669-D672 PolarHBondContact ND2-OD2 2.73Å; N669-D672 PolarHBondContact O-N 3.33Å; N669-H673 PolarHBondContact O-N 2.91Å
670Q68.6Low76Confident72 Ų7271.5 Ų71.534%0.33635%0.352SS..Hα-helixtrans-68.9-31.8177.4-166.6177.643.600112.5I655 D672 V674I655-Q670 PolarHBondContact O-NE2 2.78Å; Q670-D672 VanDerWaalsContact C-N 3.29Å; Q670-D672 PolarHBondContact O-N 2.62Å; Q670-V674 WeakPolarHBondContact O-CB 3.32Å; Q670-V674 VanDerWaalsContact O-CG2 3.26Å; Q670-V674 WeakPolarHBondContact O-CG2 3.41Å; Q670-V674 PolarHBondContact O-N 2.98Å
671S74.3Confident76.1Confident74 Ų7472.8 Ų72.852%0.51736%0.358SS..Hα-helixtrans-53.6-47.5171.245.70000111.8N669 V674 L675N669-S671 VanDerWaalsContact C-N 3.34Å; N669-S671 WeakPolarHBondContact CB-OG 3Å; N669-S671 PolarHBondContact O-N 3.49Å; S671-V674 PolarHBondContact O-N 3.37Å; S671-L675 WeakPolarHBondContact O-CB 3.26Å; S671-L675 PolarHBondContact O-N 2.85Å
672D77.1Confident76.6Confident66 Ų6672.5 Ų72.535%0.35335%0.351SS..Hα-helixtrans-78.6-37-167.8-49.9-8.7000109.4F667 N669 Q670 L675 H676F667-D672 HydrophobicContact CD1-CB 4.24Å; N669-D672 HydrophobicContact CB-CB 4.41Å; N669-D672 WeakPolarHBondContact CB-OD2 3.32Å; N669-D672 PolarHBondContact ND2-OD2 2.73Å; N669-D672 PolarHBondContact O-N 3.33Å; Q670-D672 VanDerWaalsContact C-N 3.29Å; Q670-D672 PolarHBondContact O-N 2.62Å; D672-L675 PolarHBondContact O-N 3.31Å; D672-H676 WeakPolarHBondContact O-CB 3.49Å; D672-H676 PolarHBondContact O-N 3.28Å
673H80.3Confident77.1Confident6 Ų671.9 Ų71.93%0.02835%0.348CS..Hα-helixtrans-59.9-45.1168.4-176.7-153.5000112S657 F667 N669 H676 L677S657-H673 PolarHBondContact O-CE1 3.17Å; S657-H673 PolarHBondContact O-ND1 3.35Å; F667-H673 HydrophobicContact CB-CB 3.85Å; F667-H673 HydrophobicContact CD2-CB 4.08Å; F667-H673 AromaticContact CD2-CD2 3.82Å; F667-H673 HydrophobicContact CG-CB 3.93Å; N669-H673 PolarHBondContact O-N 2.91Å; H673-H676 PolarHBondContact O-N 3.28Å; H673-L677 WeakPolarHBondContact O-CB 3.46Å; H673-L677 VanDerWaalsContact O-CG 3.3Å; H673-L677 WeakPolarHBondContact O-CG 3.35Å; H673-L677 PolarHBondContact O-N 2.87Å
674V78.8Confident77.5Confident37 Ų3770.9 Ų70.922%0.22434%0.343CS..Hα-helixtrans-66.7-38.2177.1170.70000111.6Q670 S671 K678 P685Q670-V674 WeakPolarHBondContact O-CB 3.32Å; Q670-V674 VanDerWaalsContact O-CG2 3.26Å; Q670-V674 WeakPolarHBondContact O-CG2 3.41Å; Q670-V674 PolarHBondContact O-N 2.98Å; S671-V674 PolarHBondContact O-N 3.37Å; V674-K678 HydrophobicContact CG1-CD 4.22Å; V674-K678 VanDerWaalsContact O-CG 3.26Å; V674-K678 WeakPolarHBondContact O-CG 3.43Å; V674-K678 PolarHBondContact O-N 3.36Å; V674-K678 VanDerWaalsContact O-N 3.11Å; V674-P685 HydrophobicContact CG2-CG 3.95Å
675L81.1Confident78Confident87 Ų8767.4 Ų67.446%0.45533%0.326SS..Hα-helixtrans-66.7-46.1176.3-174.164.1000111S671 D672 K678 Q679S671-L675 WeakPolarHBondContact O-CB 3.26Å; S671-L675 PolarHBondContact O-N 2.85Å; D672-L675 PolarHBondContact O-N 3.31Å; L675-K678 CarbonylContact O-C 3.56Å; L675-K678 WeakPolarHBondContact O-CB 3.35Å; L675-K678 PolarHBondContact O-N 2.85Å; L675-K678 VanDerWaalsContact O-N 3.15Å; L675-Q679 HydrophobicContact CD1-CG 4.15Å; L675-Q679 HydrophobicContact CG-CG 4.31Å; L675-Q679 WeakPolarHBondContact O-CB 3.47Å; L675-Q679 WeakPolarHBondContact O-CG 3.42Å; L675-Q679 PolarHBondContact O-N 2.96Å
676H83.4Confident78.2Confident9 Ų966.3 Ų66.34%0.04232%0.324CS..Hα-helixtrans-56.2-49173.5163.692.3000112C660 C663 E665 F667 D672 H673 K678 Q679 K680 H681C660-H676 VanDerWaalsContact CB-NE2 3.29Å; C660-H676 WeakPolarHBondContact CB-NE2 3.31Å; C660-H676 PolarHBondContact SG-NE2 2.87Å; C663-H676 PolarHBondContact SG-CE1 2.81Å; C663-H676 PolarHBondContact SG-NE2 2.91Å; E665-H676 IonicContact OE2-CE1 3.34Å; E665-H676 PolarHBondContact OE2-CE1 2.76Å; E665-H676 IonicContact OE2-ND1 2.72Å; E665-H676 PolarHBondContact OE2-ND1 2.95Å; F667-H676 HydrophobicContact CE1-CB 3.83Å; F667-H676 AromaticContact CE1-CG 3.96Å; F667-H676 HydrophobicContact CE2-CB 4.24Å; F667-H676 AromaticContact CE2-CD2 3.74Å; F667-H676 AromaticContact CE2-CG 3.72Å; F667-H676 AromaticContact CE2-ND1 3.96Å; F667-H676 HydrophobicContact CZ-CB 3.66Å; F667-H676 AromaticContact CZ-CD2 3.79Å; F667-H676 AromaticContact CZ-CE1 3.77Å; F667-H676 AromaticContact CZ-CG 3.27Å; F667-H676 AromaticContact CZ-ND1 3.26Å; F667-H676 VanDerWaalsContact CZ-ND1 3.26Å; F667-H676 WeakPolarHBondContact CZ-ND1 3.23Å; D672-H676 WeakPolarHBondContact O-CB 3.49Å; D672-H676 PolarHBondContact O-N 3.28Å; H673-H676 PolarHBondContact O-N 3.28Å; H676-K678 PolarHBondContact O-N 3.29Å; H676-Q679 PolarHBondContact O-N 3.1Å; H676-Q679 VanDerWaalsContact O-N 3.15Å; H676-K680 PolarHBondContact O-N 3.35Å; H676-H681 AromaticContact CE1-CD2 3.96Å; H676-H681 AromaticContact CE1-NE2 3.76Å; H676-H681 AromaticContact NE2-CD2 3.29Å; H676-H681 PolarHBondContact NE2-CD2 3.06Å; H676-H681 VanDerWaalsContact NE2-CD2 3.29Å; H676-H681 AromaticContact NE2-NE2 3.38Å; H676-H681 PolarHBondContact NE2-NE2 3.47Å
677L82.8Confident78Confident0 Ų060.6 Ų60.60%031%0.308CS..Iπ-helixtrans-58.9-37.5176.9-76.2172000111.5F662 H673 H681 F682 V683 P685 F696F662-L677 HydrophobicContact CD2-CD2 3.77Å; F662-L677 HydrophobicContact CE2-CD2 3.95Å; H673-L677 WeakPolarHBondContact O-CB 3.46Å; H673-L677 VanDerWaalsContact O-CG 3.3Å; H673-L677 WeakPolarHBondContact O-CG 3.35Å; H673-L677 PolarHBondContact O-N 2.87Å; L677-H681 CarbonylContact O-C 3.55Å; L677-H681 PolarHBondContact O-N 2.81Å; L677-F682 PolarHBondContact O-N 3.47Å; L677-V683 CarbonylContact C-O 3.6Å; L677-V683 WeakPolarHBondContact CB-O 3.36Å; L677-V683 PolarHBondContact O-N 3.02Å; L677-V683 VanDerWaalsContact O-N 3.1Å; L677-V683 VanDerWaalsContact O-O 3.08Å; L677-P685 HydrophobicContact CD1-CG 4.28Å; L677-F696 HydrophobicContact CD1-CD1 4.29Å; L677-F696 HydrophobicContact CD1-CE1 3.84Å; L677-F696 HydrophobicContact CD2-CE1 4.35Å
678K81.6Confident77.8Confident99 Ų9961.1 Ų61.143%0.4331%0.311SS..Iπ-helixtrans-71.8-37.6174.9-69.8169.9179177.90113.6V674 L675 H676 F682 V683 I699V674-K678 HydrophobicContact CG1-CD 4.22Å; V674-K678 VanDerWaalsContact O-CG 3.26Å; V674-K678 WeakPolarHBondContact O-CG 3.43Å; V674-K678 PolarHBondContact O-N 3.36Å; V674-K678 VanDerWaalsContact O-N 3.11Å; L675-K678 CarbonylContact O-C 3.56Å; L675-K678 WeakPolarHBondContact O-CB 3.35Å; L675-K678 PolarHBondContact O-N 2.85Å; L675-K678 VanDerWaalsContact O-N 3.15Å; H676-K678 PolarHBondContact O-N 3.29Å; K678-F682 WeakPolarHBondContact O-CA 3.46Å; K678-V683 PolarHBondContact N-O 3.05Å; K678-I699 HydrophobicContact CB-CD1 3.92Å; K678-I699 HydrophobicContact CG-CD1 3.77Å
679Q79.4Confident77.4Confident121 Ų12156.3 Ų56.357%0.56531%0.305SS*.Iπ-helixtrans-93-34.7-170.8-73.9-177.6-16.200115.2L675 H676 F682L675-Q679 HydrophobicContact CD1-CG 4.15Å; L675-Q679 HydrophobicContact CG-CG 4.31Å; L675-Q679 WeakPolarHBondContact O-CB 3.47Å; L675-Q679 WeakPolarHBondContact O-CG 3.42Å; L675-Q679 PolarHBondContact O-N 2.96Å; H676-Q679 PolarHBondContact O-N 3.1Å; H676-Q679 VanDerWaalsContact O-N 3.15Å; Q679-F682 WeakPolarHBondContact O-CE2 3.5Å; Q679-F682 WeakPolarHBondContact O-CZ 3.48Å
680K76.1Confident76.6Confident112 Ų11258.8 Ų58.849%0.48732%0.316SS..Iπ-helixtrans-97.3-41.2176.7-69.5-168.3-175.7166.50112E665 H676 F682E665-K680 IonicContact OE1-NZ 3Å; E665-K680 PolarHBondContact OE1-NZ 3.38Å; E665-K680 IonicContact OE2-NZ 2.61Å; E665-K680 PolarHBondContact OE2-NZ 3.24Å; H676-K680 PolarHBondContact O-N 3.35Å; K680-F682 WeakPolarHBondContact O-CD2 3.43Å; K680-F682 WeakPolarHBondContact O-CE2 3.33Å
681H78.8Confident76.2Confident28 Ų2859.1 Ų59.113%0.1332%0.32CS..Iπ-helixtrans-103.9-16.9-173.3-61.3-65.3000114.9C660 F662 C663 H676 L677 V683 I718C660-H681 VanDerWaalsContact SG-CD2 3.5Å; F662-H681 HydrophobicContact CB-CB 4.49Å; F662-H681 WeakPolarHBondContact CB-CE1 3.41Å; F662-H681 VanDerWaalsContact CB-ND1 3.29Å; F662-H681 WeakPolarHBondContact CB-ND1 3.48Å; F662-H681 HydrophobicContact CD2-CB 4.22Å; F662-H681 HydrophobicContact CG-CB 4.48Å; F662-H681 PolarHBondContact O-CE1 3.41Å; C663-H681 WeakPolarHBondContact CB-NE2 3.41Å; C663-H681 PolarHBondContact SG-NE2 3.04Å; H676-H681 AromaticContact CE1-CD2 3.96Å; H676-H681 AromaticContact CE1-NE2 3.76Å; H676-H681 AromaticContact NE2-CD2 3.29Å; H676-H681 PolarHBondContact NE2-CD2 3.06Å; H676-H681 VanDerWaalsContact NE2-CD2 3.29Å; H676-H681 AromaticContact NE2-NE2 3.38Å; H676-H681 PolarHBondContact NE2-NE2 3.47Å; L677-H681 CarbonylContact O-C 3.55Å; L677-H681 PolarHBondContact O-N 2.81Å; H681-V683 VanDerWaalsContact C-N 3.26Å; H681-V683 HydrophobicContact CB-CG2 3.64Å; H681-V683 WeakPolarHBondContact O-CG2 3.34Å; H681-V683 PolarHBondContact O-N 3.44Å; H681-I718 WeakPolarHBondContact O-CD1 3.28Å
682F83.1Confident75.8Confident51 Ų5164 Ų6422%0.22433%0.332CS..  trans61.234.8176.9-58.1-101.2000113.4L677 K678 Q679 K680 I699 Y700 I718L677-F682 PolarHBondContact O-N 3.47Å; K678-F682 WeakPolarHBondContact O-CA 3.46Å; Q679-F682 WeakPolarHBondContact O-CE2 3.5Å; Q679-F682 WeakPolarHBondContact O-CZ 3.48Å; K680-F682 WeakPolarHBondContact O-CD2 3.43Å; K680-F682 WeakPolarHBondContact O-CE2 3.33Å; F682-I699 WeakPolarHBondContact O-CG1 3.23Å; F682-I699 PolarHBondContact O-N 3.15Å; F682-I699 VanDerWaalsContact O-N 3.16Å; F682-Y700 HydrophobicContact CB-CE2 3.81Å; F682-Y700 HydrophobicContact CD1-CE2 4.02Å; F682-Y700 AromaticContact CD1-CZ 3.81Å; F682-Y700 WeakPolarHBondContact CD1-OH 3.18Å; F682-Y700 WeakPolarHBondContact CE1-OH 3.27Å; F682-Y700 HydrophobicContact CG-CE2 4.18Å; F682-I718 HydrophobicContact CB-CG2 4.01Å
683V82.6Confident75.3Confident1 Ų164 Ų641%0.00634%0.335CS..EExtended strand (participates in β ladder)trans-126149.6176.8-117.80000109.2F662 L677 K678 H681 F696 K697 Y705 I718F662-V683 HydrophobicContact CE2-CG2 4.06Å; F662-V683 HydrophobicContact CZ-CG2 4.31Å; L677-V683 CarbonylContact C-O 3.6Å; L677-V683 WeakPolarHBondContact CB-O 3.36Å; L677-V683 PolarHBondContact O-N 3.02Å; L677-V683 VanDerWaalsContact O-N 3.1Å; L677-V683 VanDerWaalsContact O-O 3.08Å; K678-V683 PolarHBondContact N-O 3.05Å; H681-V683 VanDerWaalsContact C-N 3.26Å; H681-V683 HydrophobicContact CB-CG2 3.64Å; H681-V683 WeakPolarHBondContact O-CG2 3.34Å; H681-V683 PolarHBondContact O-N 3.44Å; V683-F696 HydrophobicContact CB-CB 4.1Å; V683-F696 HydrophobicContact CG1-CB 3.68Å; V683-K697 CarbonylContact C-O 3.46Å; V683-K697 WeakPolarHBondContact CA-O 3.16Å; V683-K697 VanDerWaalsContact CG1-C 3.49Å; V683-K697 WeakPolarHBondContact CG1-O 3.22Å; V683-Y705 HydrophobicContact CG1-CD2 4.33Å; V683-I718 HydrophobicContact CG1-CD1 4.29Å; V683-I718 HydrophobicContact CG2-CD1 4.1Å
684A83.2Confident74.6Confident23 Ų2368.1 Ų68.119%0.1935%0.354CS..EExtended strand (participates in β ladder)trans-115.4137.2170.900000109.7K697A684-K697 PolarHBondContact N-O 3.29Å; A684-K697 WeakPolarHBondContact O-CB 3.41Å; A684-K697 PolarHBondContact O-N 3.25Å
685P79.4Confident74.6Confident33 Ų3366.4 Ų66.421%0.21434%0.343CS..EExtended strand (participates in β ladder)trans-65.5146.5176.227.1-32.3000111.2I655 V674 L677 F696I655-P685 HydrophobicContact CD1-CB 3.93Å; I655-P685 HydrophobicContact CG2-CB 4.24Å; V674-P685 HydrophobicContact CG2-CG 3.95Å; L677-P685 HydrophobicContact CD1-CG 4.28Å; P685-F696 HydrophobicContact CB-CD1 4.29Å; P685-F696 HydrophobicContact CB-CE1 4.14Å
686T79.4Confident74.8Confident46 Ų4663.5 Ų63.528%0.28233%0.327SS..EExtended strand (participates in β ladder)trans-155.9172.6-178.9-161.60000110.2A695 K697 V704T686-A695 HydrophobicContact CG2-CB 4.01Å; T686-A695 PolarHBondContact N-O 3.33Å; T686-A695 PolarHBondContact O-N 3.17Å; T686-K697 HydrophobicContact CG2-CB 3.99Å; T686-V704 HydrophobicContact CG2-CG1 3.85Å; T686-V704 HydrophobicContact CG2-CG2 4.31Å
687I72.4Confident74.8Confident90 Ų9066.6 Ų66.646%0.46234%0.34SS..EExtended strand (participates in β ladder)trans-109.8130.8174.6-60.2177.1000108.2A689I687-A689 PolarHBondContact O-N 2.9Å
688H71.1Confident75Confident49 Ų4966.6 Ų66.623%0.22734%0.34CS..  trans-75.3109.7-178.5-176.5-96.5000111.2I690 L691 K692 T693 A695 T706H688-I690 PolarHBondContact O-N 3.09Å; H688-L691 HydrophobicContact CB-CB 4.42Å; H688-L691 WeakPolarHBondContact ND1-CB 3.46Å; H688-L691 WeakPolarHBondContact ND1-CG 3.5Å; H688-L691 PolarHBondContact ND1-N 3.27Å; H688-L691 PolarHBondContact O-N 2.8Å; H688-K692 PolarHBondContact O-N 2.77Å; H688-T693 PolarHBondContact N-O 3.47Å; H688-A695 HydrophobicContact CB-CB 4.04Å; H688-T706 HydrophobicContact CB-CG2 3.76Å; H688-T706 VanDerWaalsContact CD2-CG2 3.5Å; H688-T706 WeakPolarHBondContact CD2-CG2 3.36Å
689A60.1Low75Confident92 Ų9265.6 Ų65.676%0.7634%0.339SS*.THydrogen-bonded Turntrans-47.5-37.7-169.500000115.8I687I687-A689 PolarHBondContact O-N 2.9Å
690I54.5Low75Confident138 Ų13863.6 Ų63.671%0.70833%0.327SS*.THydrogen-bonded Turntrans-86.9-22.2-177.4-54.6174.7000112.8H688H688-I690 PolarHBondContact O-N 3.09Å
691L60.8Low75.2Confident79 Ų7961 Ų6141%0.41432%0.322SS..THydrogen-bonded Turntrans-113-13.7-173.9-64.5175000113.7H688 T693 T706H688-L691 HydrophobicContact CB-CB 4.42Å; H688-L691 WeakPolarHBondContact ND1-CB 3.46Å; H688-L691 WeakPolarHBondContact ND1-CG 3.5Å; H688-L691 PolarHBondContact ND1-N 3.27Å; H688-L691 PolarHBondContact O-N 2.8Å; L691-T693 HydrophobicContact CB-CG2 4.3Å; L691-T693 PolarHBondContact O-N 3.07Å; L691-T706 HydrophobicContact CD1-CG2 4.28Å
692K66.7Low75.2Confident178 Ų17864.4 Ų64.477%0.77434%0.341SS*.  trans53.913.5-173.8-60.1-175.1179.2-179.10115.1H688H688-K692 PolarHBondContact O-N 2.77Å
693T66.2Low75Confident66 Ų6663.2 Ų63.241%0.40534%0.344SS..SBendtrans-85.4156.3174.557.80000112.2H688 L691H688-T693 PolarHBondContact N-O 3.47Å; L691-T693 HydrophobicContact CB-CG2 4.3Å; L691-T693 PolarHBondContact O-N 3.07Å
694E65.9Low75Confident91 Ų9166.2 Ų66.243%0.42536%0.361SS..EExtended strand (participates in β ladder)trans-55142.4165.4-63.1-166.6161.300111.6I655I655-E694 WeakPolarHBondContact CA-OE1 3.12Å; I655-E694 HydrophobicContact CG1-CG 4.48Å; I655-E694 WeakPolarHBondContact CG2-OE1 3.18Å
695A78.5Confident74.9Confident1 Ų166.6 Ų66.61%0.00836%0.358CS..EExtended strand (participates in β ladder)trans-154.7165.2-176.900000110.6T686 H688 V704 Y705 T706T686-A695 HydrophobicContact CG2-CB 4.01Å; T686-A695 PolarHBondContact N-O 3.33Å; T686-A695 PolarHBondContact O-N 3.17Å; H688-A695 HydrophobicContact CB-CB 4.04Å; A695-V704 HydrophobicContact CB-CG1 3.6Å; A695-Y705 CarbonylContact C-O 3.29Å; A695-Y705 WeakPolarHBondContact CA-O 3.47Å; A695-Y705 VanDerWaalsContact CB-O 3.27Å; A695-Y705 WeakPolarHBondContact CB-O 3.21Å; A695-T706 HydrophobicContact CB-CG2 4.29Å
696F85.3Confident74.6Confident27 Ų2766.7 Ų66.712%0.11836%0.358CS..EExtended strand (participates in β ladder)trans-124126.2-178.4-60.9-80.9000111.1P661 F662 L677 V683 P685 Y705P661-F696 HydrophobicContact CG-CE2 4.17Å; P661-F696 HydrophobicContact CG-CZ 3.87Å; F662-F696 HydrophobicContact CE2-CB 4.47Å; F662-F696 HydrophobicContact CE2-CD1 4.08Å; F662-F696 HydrophobicContact CE2-CD2 4.09Å; F662-F696 HydrophobicContact CE2-CE1 4.39Å; F662-F696 HydrophobicContact CE2-CE2 4.4Å; F662-F696 AromaticContact CE2-CG 3.93Å; F662-F696 HydrophobicContact CE2-CG 3.93Å; F662-F696 HydrophobicContact CZ-CB 4.2Å; F662-F696 AromaticContact CZ-CD2 3.9Å; F662-F696 HydrophobicContact CZ-CD2 3.9Å; F662-F696 HydrophobicContact CZ-CE2 4.48Å; F662-F696 AromaticContact CZ-CG 3.95Å; F662-F696 HydrophobicContact CZ-CG 3.95Å; L677-F696 HydrophobicContact CD1-CD1 4.29Å; L677-F696 HydrophobicContact CD1-CE1 3.84Å; L677-F696 HydrophobicContact CD2-CE1 4.35Å; V683-F696 HydrophobicContact CB-CB 4.1Å; V683-F696 HydrophobicContact CG1-CB 3.68Å; P685-F696 HydrophobicContact CB-CD1 4.29Å; P685-F696 HydrophobicContact CB-CE1 4.14Å; F696-Y705 PolarHBondContact N-O 2.87Å; F696-Y705 VanDerWaalsContact O-CD2 3.22Å; F696-Y705 WeakPolarHBondContact O-CD2 3.39Å; F696-Y705 PolarHBondContact O-N 2.81Å
697K83.6Confident73.6Confident73 Ų7368.4 Ų68.432%0.31739%0.386SS..EExtended strand (participates in β ladder)trans-99.5119.6-175.4-171.4-172.9-175.4-158.90111.5V683 A684 T686 I699 N702 G703 V704V683-K697 CarbonylContact C-O 3.46Å; V683-K697 WeakPolarHBondContact CA-O 3.16Å; V683-K697 VanDerWaalsContact CG1-C 3.49Å; V683-K697 WeakPolarHBondContact CG1-O 3.22Å; A684-K697 PolarHBondContact N-O 3.29Å; A684-K697 WeakPolarHBondContact O-CB 3.41Å; A684-K697 PolarHBondContact O-N 3.25Å; T686-K697 HydrophobicContact CG2-CB 3.99Å; K697-I699 PolarHBondContact O-N 3.46Å; K697-N702 VanDerWaalsContact CE-CB 3.44Å; K697-N702 WeakPolarHBondContact CE-OD1 3.33Å; K697-N702 WeakPolarHBondContact CG-O 3.42Å; K697-N702 PolarHBondContact NZ-OD1 3.35Å; K697-G703 CarbonylContact C-O 3.6Å; K697-G703 WeakPolarHBondContact CA-O 3.17Å; K697-V704 HydrophobicContact CB-CG2 4.38Å; K697-V704 HydrophobicContact CG-CG2 4.17Å
698C86.1Confident72.8Confident0 Ų073.8 Ų73.80%041%0.406CS..EExtended strand (participates in β ladder)trans-57.9126.4174.3-178.70000110.7Y700 N702 G703 Y705 H717C698-Y700 PolarHBondContact O-N 3.17Å; C698-N702 VanDerWaalsContact O-CA 3.28Å; C698-N702 WeakPolarHBondContact O-CA 3.42Å; C698-N702 PolarHBondContact O-N 3.1Å; C698-G703 PolarHBondContact N-O 2.91Å; C698-Y705 HydrophobicContact CB-CE2 4.03Å; C698-H717 PolarHBondContact SG-NE2 3.15Å; C698-H717 VanDerWaalsContact SG-NE2 3.41Å
699I82.5Confident72.6Confident78 Ų7874.3 Ų74.340%0.441%0.412SS..THydrogen-bonded Turntrans-67.3-25.7-178-65.1173.1000112K678 F682 K697K678-I699 HydrophobicContact CB-CD1 3.92Å; K678-I699 HydrophobicContact CG-CD1 3.77Å; F682-I699 WeakPolarHBondContact O-CG1 3.23Å; F682-I699 PolarHBondContact O-N 3.15Å; F682-I699 VanDerWaalsContact O-N 3.16Å; K697-I699 PolarHBondContact O-N 3.46Å
700Y79.3Confident73.1Confident79 Ų7974.4 Ų74.431%0.3140%0.403SS..THydrogen-bonded Turntrans-88.5-34-174.1-59.7-68000114.8F682 C698 I718 C721 R722F682-Y700 HydrophobicContact CB-CE2 3.81Å; F682-Y700 HydrophobicContact CD1-CE2 4.02Å; F682-Y700 AromaticContact CD1-CZ 3.81Å; F682-Y700 WeakPolarHBondContact CD1-OH 3.18Å; F682-Y700 WeakPolarHBondContact CE1-OH 3.27Å; F682-Y700 HydrophobicContact CG-CE2 4.18Å; C698-Y700 PolarHBondContact O-N 3.17Å; Y700-I718 HydrophobicContact CD2-CG2 4.44Å; Y700-I718 HydrophobicContact CE2-CG2 4.2Å; Y700-C721 WeakPolarHBondContact CB-SG 3.49Å; Y700-R722 HydrophobicContact CD2-CG 4.08Å; Y700-R722 HydrophobicContact CE2-CG 3.4Å
701C79.1Confident73.7Confident58 Ų5871.6 Ų71.639%0.39239%0.387SS..THydrogen-bonded Turntrans-125.72.7-177.3720000115G703 H717C701-G703 PolarHBondContact O-N 3.22Å; C701-G703 VanDerWaalsContact O-N 3.08Å; C701-G703 PolarHBondContact SG-N 2.87Å; C701-G703 VanDerWaalsContact SG-N 3.39Å; C701-H717 PolarHBondContact SG-CE1 3.34Å; C701-H717 PolarHBondContact SG-NE2 3.2Å
702N78.9Confident73.8Confident100 Ų10074.4 Ų74.454%0.53540%0.398SS..  trans61.75-174.4-64.3-47.9000116.4K697 C698K697-N702 VanDerWaalsContact CE-CB 3.44Å; K697-N702 WeakPolarHBondContact CE-OD1 3.33Å; K697-N702 WeakPolarHBondContact CG-O 3.42Å; K697-N702 PolarHBondContact NZ-OD1 3.35Å; C698-N702 VanDerWaalsContact O-CA 3.28Å; C698-N702 WeakPolarHBondContact O-CA 3.42Å; C698-N702 PolarHBondContact O-N 3.1Å
703G80.3Confident74Confident26 Ų2668 Ų6827%0.26838%0.378SS..  trans-62.9140.4175.900000113K697 C698 C701K697-G703 CarbonylContact C-O 3.6Å; K697-G703 WeakPolarHBondContact CA-O 3.17Å; C698-G703 PolarHBondContact N-O 2.91Å; C701-G703 PolarHBondContact O-N 3.22Å; C701-G703 VanDerWaalsContact O-N 3.08Å; C701-G703 PolarHBondContact SG-N 2.87Å; C701-G703 VanDerWaalsContact SG-N 3.39Å
704V82.4Confident74.3Confident63 Ų6365 Ų6538%0.38236%0.36SS..EExtended strand (participates in β ladder)trans-112.1130.2-170.4-179.70000111.5T686 A695 K697T686-V704 HydrophobicContact CG2-CG1 3.85Å; T686-V704 HydrophobicContact CG2-CG2 4.31Å; A695-V704 HydrophobicContact CB-CG1 3.6Å; K697-V704 HydrophobicContact CB-CG2 4.38Å; K697-V704 HydrophobicContact CG-CG2 4.17Å
705Y79.6Confident74.5Confident31 Ų3164.3 Ų64.312%0.12236%0.358CS..EExtended strand (participates in β ladder)trans-108.2122.4177.9-51-64.5000110.8V683 A695 F696 C698 V709 V714 H717V683-Y705 HydrophobicContact CG1-CD2 4.33Å; A695-Y705 CarbonylContact C-O 3.29Å; A695-Y705 WeakPolarHBondContact CA-O 3.47Å; A695-Y705 VanDerWaalsContact CB-O 3.27Å; A695-Y705 WeakPolarHBondContact CB-O 3.21Å; F696-Y705 PolarHBondContact N-O 2.87Å; F696-Y705 VanDerWaalsContact O-CD2 3.22Å; F696-Y705 WeakPolarHBondContact O-CD2 3.39Å; F696-Y705 PolarHBondContact O-N 2.81Å; C698-Y705 HydrophobicContact CB-CE2 4.03Å; Y705-V709 HydrophobicContact CD1-CG1 4.09Å; Y705-V709 HydrophobicContact CD1-CG2 4.42Å; Y705-V714 HydrophobicContact CD1-CG2 4.08Å; Y705-V714 HydrophobicContact CD2-CB 4.44Å; Y705-V714 HydrophobicContact CD2-CG1 3.71Å; Y705-V714 HydrophobicContact CD2-CG2 4.01Å; Y705-V714 HydrophobicContact CE2-CG1 3.96Å; Y705-V714 HydrophobicContact CG-CG1 4.28Å; Y705-V714 HydrophobicContact CG-CG2 3.7Å; Y705-H717 AromaticContact CZ-CD2 3.98Å; Y705-H717 PolarHBondContact OH-CD2 2.75Å; Y705-H717 PolarHBondContact OH-CE1 3.3Å; Y705-H717 PolarHBondContact OH-ND1 2.91Å; Y705-H717 PolarHBondContact OH-NE2 2.91Å
706T74Confident74.4Confident35 Ų3567.8 Ų67.822%0.21538%0.376CS..EExtended strand (participates in β ladder)trans-92.7160171.357.40000110.1H688 L691 A695 K708 V709H688-T706 HydrophobicContact CB-CG2 3.76Å; H688-T706 VanDerWaalsContact CD2-CG2 3.5Å; H688-T706 WeakPolarHBondContact CD2-CG2 3.36Å; L691-T706 HydrophobicContact CD1-CG2 4.28Å; A695-T706 HydrophobicContact CB-CG2 4.29Å; T706-K708 PolarHBondContact O-N 3.24Å; T706-V709 PolarHBondContact O-N 3.43Å
707G58.3Low74.1Confident83 Ų8369.4 Ų69.486%0.85638%0.384SS*.THydrogen-bonded Turntrans-61.67-171.100000118.1
708K56.7Low73.9Confident203 Ų20366.2 Ų66.288%0.88337%0.37SS*.THydrogen-bonded Turntrans-95.9-10.5168.9-66-174178-176.20113.4T706T706-K708 PolarHBondContact O-N 3.24Å
709V66.9Low73.3Confident59 Ų5971.2 Ų71.236%0.35839%0.394SS..SBendtrans-82.7125.2176.6-176.10000108.9Y705 T706 A713 V714Y705-V709 HydrophobicContact CD1-CG1 4.09Å; Y705-V709 HydrophobicContact CD1-CG2 4.42Å; T706-V709 PolarHBondContact O-N 3.43Å; V709-A713 HydrophobicContact CG1-CB 4.02Å; V709-V714 HydrophobicContact CB-CG2 4.43Å; V709-V714 HydrophobicContact CG1-CG2 3.79Å
710T70.1Confident72.9Confident94 Ų9476 Ų7658%0.57741%0.406SS*.  trans-64.5141.6179.5620000111.2Q712 A713 V714T710-Q712 PolarHBondContact O-N 3.49Å; T710-Q712 VanDerWaalsContact O-N 3.1Å; T710-A713 WeakPolarHBondContact O-CB 3.29Å; T710-A713 PolarHBondContact O-N 2.82Å; T710-A713 PolarHBondContact OG1-N 3.09Å; T710-V714 PolarHBondContact O-N 3.3Å; T710-V714 VanDerWaalsContact O-N 3.16Å
711Q66.3Low72.8Confident79 Ų7973.3 Ų73.337%0.36940%0.399SS..Hα-helixtrans-47.1-42.2174.9157.4173.22.100112F662 A713 V714 M715F662-Q711 HydrophobicContact CD1-CB 4.21Å; F662-Q711 HydrophobicContact CD1-CG 4.07Å; F662-Q711 PolarHBondContact O-NE2 3.31Å; Q711-A713 VanDerWaalsContact C-N 3.34Å; Q711-A713 PolarHBondContact O-N 3.33Å; Q711-V714 WeakPolarHBondContact O-CB 3.39Å; Q711-V714 PolarHBondContact O-N 3.47Å; Q711-V714 VanDerWaalsContact O-N 3.16Å; Q711-M715 HydrophobicContact CG-CE 3.93Å; Q711-M715 HydrophobicContact CG-CG 4.38Å; Q711-M715 HydrophobicContact CG-SD 4.18Å; Q711-M715 WeakPolarHBondContact O-CG 3.39Å; Q711-M715 PolarHBondContact O-N 3.33Å
712Q63.7Low72.3Confident138 Ų13875.6 Ų75.665%0.64540%0.399SS*.Hα-helixtrans-66.6-34-177.8-155.6165.58.700112.4T710 M715 L716T710-Q712 PolarHBondContact O-N 3.49Å; T710-Q712 VanDerWaalsContact O-N 3.1Å; Q712-M715 HydrophobicContact CG-CE 4.48Å; Q712-L716 VanDerWaalsContact O-CB 3.24Å; Q712-L716 WeakPolarHBondContact O-CB 3.28Å; Q712-L716 WeakPolarHBondContact O-CD1 3.26Å; Q712-L716 WeakPolarHBondContact O-CG 3.44Å; Q712-L716 PolarHBondContact O-N 3.15Å
713A70.4Confident71.1Confident44 Ų4476.3 Ų76.336%0.36441%0.411SS..Hα-helixtrans-68.3-38.5171.300000112.3V709 T710 Q711 L716 H717V709-A713 HydrophobicContact CG1-CB 4.02Å; T710-A713 WeakPolarHBondContact O-CB 3.29Å; T710-A713 PolarHBondContact O-N 2.82Å; T710-A713 PolarHBondContact OG1-N 3.09Å; Q711-A713 VanDerWaalsContact C-N 3.34Å; Q711-A713 PolarHBondContact O-N 3.33Å; A713-L716 PolarHBondContact O-N 3.06Å; A713-H717 PolarHBondContact O-N 2.78Å
714V71.6Confident69.3Low4 Ų478.6 Ų78.62%0.02442%0.423CS..Hα-helixtrans-62.5-47.8174.1-178.30000110.8F662 Y705 V709 T710 Q711 L716 H717 I718F662-V714 HydrophobicContact CE1-CB 4.23Å; F662-V714 HydrophobicContact CE1-CG1 4.07Å; F662-V714 HydrophobicContact CE1-CG2 4.33Å; F662-V714 HydrophobicContact CZ-CG1 4.44Å; Y705-V714 HydrophobicContact CD1-CG2 4.08Å; Y705-V714 HydrophobicContact CD2-CB 4.44Å; Y705-V714 HydrophobicContact CD2-CG1 3.71Å; Y705-V714 HydrophobicContact CD2-CG2 4.01Å; Y705-V714 HydrophobicContact CE2-CG1 3.96Å; Y705-V714 HydrophobicContact CG-CG1 4.28Å; Y705-V714 HydrophobicContact CG-CG2 3.7Å; V709-V714 HydrophobicContact CB-CG2 4.43Å; V709-V714 HydrophobicContact CG1-CG2 3.79Å; T710-V714 PolarHBondContact O-N 3.3Å; T710-V714 VanDerWaalsContact O-N 3.16Å; Q711-V714 WeakPolarHBondContact O-CB 3.39Å; Q711-V714 PolarHBondContact O-N 3.47Å; Q711-V714 VanDerWaalsContact O-N 3.16Å; V714-L716 PolarHBondContact O-N 2.89Å; V714-H717 WeakPolarHBondContact O-CB 3.49Å; V714-H717 PolarHBondContact O-N 3.36Å; V714-I718 HydrophobicContact CG1-CD1 3.91Å; V714-I718 WeakPolarHBondContact O-CG1 3.48Å; V714-I718 PolarHBondContact O-N 3.27Å
715M72.1Confident67.1Low75 Ų7581.4 Ų81.437%0.36944%0.442SS..Hα-helixtrans-62.2-43.1176.7-65.5-169.9-55.300112.1Q711 Q712 H717 I718 Q719Q711-M715 HydrophobicContact CG-CE 3.93Å; Q711-M715 HydrophobicContact CG-CG 4.38Å; Q711-M715 HydrophobicContact CG-SD 4.18Å; Q711-M715 WeakPolarHBondContact O-CG 3.39Å; Q711-M715 PolarHBondContact O-N 3.33Å; Q712-M715 HydrophobicContact CG-CE 4.48Å; M715-H717 VanDerWaalsContact C-N 3.29Å; M715-H717 PolarHBondContact O-N 3.2Å; M715-I718 PolarHBondContact O-N 2.91Å; M715-Q719 WeakPolarHBondContact O-CB 3.31Å; M715-Q719 WeakPolarHBondContact O-CG 3.39Å; M715-Q719 PolarHBondContact O-N 2.85Å
716L75.1Confident65Low75 Ų7587.5 Ų87.539%0.39347%0.47SS..Hα-helixtrans-65.3-28.1176.8-81171.5000113.7Q712 A713 V714 R720Q712-L716 VanDerWaalsContact O-CB 3.24Å; Q712-L716 WeakPolarHBondContact O-CB 3.28Å; Q712-L716 WeakPolarHBondContact O-CD1 3.26Å; Q712-L716 WeakPolarHBondContact O-CG 3.44Å; Q712-L716 PolarHBondContact O-N 3.15Å; A713-L716 PolarHBondContact O-N 3.06Å; V714-L716 PolarHBondContact O-N 2.89Å; L716-R720 WeakPolarHBondContact O-CG 3.49Å; L716-R720 PolarHBondContact O-NH1 2.96Å
717H79.3Confident63.2Low60 Ų6091.3 Ų91.328%0.27850%0.495SS..Hα-helixtrans-69.7-52.9167.5169.791.5000110.5C698 C701 Y705 A713 V714 M715 Q719 R720 C721C698-H717 PolarHBondContact SG-NE2 3.15Å; C698-H717 VanDerWaalsContact SG-NE2 3.41Å; C701-H717 PolarHBondContact SG-CE1 3.34Å; C701-H717 PolarHBondContact SG-NE2 3.2Å; Y705-H717 AromaticContact CZ-CD2 3.98Å; Y705-H717 PolarHBondContact OH-CD2 2.75Å; Y705-H717 PolarHBondContact OH-CE1 3.3Å; Y705-H717 PolarHBondContact OH-ND1 2.91Å; Y705-H717 PolarHBondContact OH-NE2 2.91Å; A713-H717 PolarHBondContact O-N 2.78Å; V714-H717 WeakPolarHBondContact O-CB 3.49Å; V714-H717 PolarHBondContact O-N 3.36Å; M715-H717 VanDerWaalsContact C-N 3.29Å; M715-H717 PolarHBondContact O-N 3.2Å; H717-Q719 VanDerWaalsContact C-N 3.32Å; H717-Q719 PolarHBondContact O-N 3.17Å; H717-R720 PolarHBondContact O-N 3.04Å; H717-R720 VanDerWaalsContact O-N 3.09Å; H717-C721 WeakPolarHBondContact O-CB 3.1Å; H717-C721 PolarHBondContact O-N 3.16Å
718I79.9Confident62Low7 Ų792.7 Ų92.74%0.03649%0.489CS..Hα-helixtrans-63.7-38.3-172.4-68.8177.2000111.2H681 F682 V683 Y700 V714 M715 C721 R722H681-I718 WeakPolarHBondContact O-CD1 3.28Å; F682-I718 HydrophobicContact CB-CG2 4.01Å; V683-I718 HydrophobicContact CG1-CD1 4.29Å; V683-I718 HydrophobicContact CG2-CD1 4.1Å; Y700-I718 HydrophobicContact CD2-CG2 4.44Å; Y700-I718 HydrophobicContact CE2-CG2 4.2Å; V714-I718 HydrophobicContact CG1-CD1 3.91Å; V714-I718 WeakPolarHBondContact O-CG1 3.48Å; V714-I718 PolarHBondContact O-N 3.27Å; M715-I718 PolarHBondContact O-N 2.91Å; I718-C721 PolarHBondContact O-N 3.29Å; I718-R722 HydrophobicContact CG2-CG 4.43Å; I718-R722 WeakPolarHBondContact O-CB 3.47Å; I718-R722 WeakPolarHBondContact O-CD 3.47Å; I718-R722 VanDerWaalsContact O-CG 3.24Å; I718-R722 WeakPolarHBondContact O-CG 3.44Å; I718-R722 PolarHBondContact O-N 3.42Å
719Q72.9Confident61.1Low105 Ų10589 Ų8949%0.49149%0.486SS..Hα-helixtrans-56.5-49.5171.3-75173.4-1400112.3M715 H717 C723M715-Q719 WeakPolarHBondContact O-CB 3.31Å; M715-Q719 WeakPolarHBondContact O-CG 3.39Å; M715-Q719 PolarHBondContact O-N 2.85Å; H717-Q719 VanDerWaalsContact C-N 3.32Å; H717-Q719 PolarHBondContact O-N 3.17Å; Q719-C723 PolarHBondContact O-SG 2.67Å
720R73.9Confident59.8Low177 Ų17794.1 Ų94.167%0.66851%0.51SS*.Hα-helixtrans-66.8-37.4177.9-70.2-179.4178.687.6-5112.4L716 H717 C723L716-R720 WeakPolarHBondContact O-CG 3.49Å; L716-R720 PolarHBondContact O-NH1 2.96Å; H717-R720 PolarHBondContact O-N 3.04Å; H717-R720 VanDerWaalsContact O-N 3.09Å; R720-C723 PolarHBondContact O-N 3.26Å
721C77.1Confident58.2Low24 Ų2494.9 Ų94.916%0.16252%0.517CS..Hα-helixtrans-71.4-33.7-177.7-160.90000112.9Y700 H717 I718 C723 S724Y700-C721 WeakPolarHBondContact CB-SG 3.49Å; H717-C721 WeakPolarHBondContact O-CB 3.1Å; H717-C721 PolarHBondContact O-N 3.16Å; I718-C721 PolarHBondContact O-N 3.29Å; C721-C723 VanDerWaalsContact C-N 3.28Å; C721-C723 PolarHBondContact O-N 3.44Å; C721-S724 WeakPolarHBondContact O-CB 3.29Å; C721-S724 PolarHBondContact O-N 2.9Å
722R68.3Low57.2Low105 Ų10596.5 Ų96.540%0.39653%0.534SS..Hα-helixtrans-60.6-32.6173.3-79.8165165.6-177.7-2.8114Y700 I718 S724Y700-R722 HydrophobicContact CD2-CG 4.08Å; Y700-R722 HydrophobicContact CE2-CG 3.4Å; I718-R722 HydrophobicContact CG2-CG 4.43Å; I718-R722 WeakPolarHBondContact O-CB 3.47Å; I718-R722 WeakPolarHBondContact O-CD 3.47Å; I718-R722 VanDerWaalsContact O-CG 3.24Å; I718-R722 WeakPolarHBondContact O-CG 3.44Å; I718-R722 PolarHBondContact O-N 3.42Å; R722-S724 PolarHBondContact O-N 3.34Å
723C54.4Low56.3Low115 Ų11595.7 Ų95.778%0.77754%0.541SS*.THydrogen-bonded Turntrans-82.50.1-178.1-60.70000113.4Q719 R720 C721Q719-C723 PolarHBondContact O-SG 2.67Å; R720-C723 PolarHBondContact O-N 3.26Å; C721-C723 VanDerWaalsContact C-N 3.28Å; C721-C723 PolarHBondContact O-N 3.44Å
724S42.5Very low54.7Low75 Ų7599.1 Ų99.152%0.52456%0.559SS.*SBendtrans-76.2135.8170-164.20000109.8C721 R722 K726C721-S724 WeakPolarHBondContact O-CB 3.29Å; C721-S724 PolarHBondContact O-N 2.9Å; R722-S724 PolarHBondContact O-N 3.34Å; S724-K726 PolarHBondContact O-N 2.86Å
725P36Very low53.4Low121 Ų121104 Ų10479%0.78659%0.591SS**PPolyproline II helixtrans-60.4130.2178.224.6-33.5000110.9
726K35.7Very low51.8Low160 Ų160106.5 Ų106.570%0.69661%0.613SS**PPolyproline II helixtrans-80.4142.5-177.4-65.9176.8-176.5169.60111.5S724S724-K726 PolarHBondContact O-N 2.86Å
727P36.2Very low49.9Very low114 Ų114110.3 Ų110.374%0.7463%0.632SS**PPolyproline II helixtrans-68.7156.7161.631.7-34.5000110.9
728P33.6Very low48Very low113 Ų113113.1 Ų113.173%0.73466%0.656SS**PPolyproline II helixtrans-69156.4175.529.9-35.5000112.2
729P37.5Very low45.8Very low126 Ų126122.4 Ų122.482%0.81870%0.696SS**PPolyproline II helixtrans-70.3150176.130.7-35.1000111.9
730L39.8Very low44.1Very low165 Ų165123.2 Ų123.286%0.86471%0.71SS**PPolyproline II helixtrans-75.4145172.2-67.9169.8000110.7
731P37Very low42Very low110 Ų110121.8 Ų121.871%0.71472%0.721SS**PPolyproline II helixtrans-71.3155.8176.330.9-35.5000112.1
732P44.8Very low39.7Very low114 Ų114125.1 Ų125.174%0.7475%0.751SS**PPolyproline II helixtrans-68.8155.5174.230.5-35.5000111.9
733P44.6Very low38.8Very low121 Ų121125.6 Ų125.679%0.78677%0.768SS**PPolyproline II helixtrans-69.714317829.5-34.9000111.9
734P37.5Very low37.5Very low116 Ų116126.8 Ų126.875%0.75377%0.771SS**PPolyproline II helixtrans-76.4156.8176.132.5-35.5000112.4
735P43Very low36.9Very low106 Ų106127.4 Ų127.469%0.68878%0.781SS**PPolyproline II helixtrans-72.1158.8174.331.7-35.9000112.3
736P38.8Very low36.5Very low128 Ų128128.7 Ų128.783%0.83179%0.787SS**PPolyproline II helixtrans-71.1144.4176.130.5-35000112
737I35.9Very low36Very low154 Ų154128.1 Ų128.179%0.7979%0.79SS**  trans-119.4138.3178.7-62.9178.8000109
738P38.8Very low35.6Very low120 Ų120130.1 Ų130.178%0.77979%0.79SS**  trans-77.1-178.5-175.131.3-37.1000115.1
739K32.6Very low35.3Very low201 Ų201132.7 Ų132.787%0.87479%0.792SS**  trans-62.7156.1-173.3-67.4178.2179.41780114.2
740P38.7Very low34.9Very low123 Ų123134.2 Ų134.280%0.79979%0.788SS**  trans-86.4151.3-17534.9-36.6000114.6
741T29.5Very low34.6Very low146 Ų146132 Ų13290%0.89678%0.783SS**  trans-139.6164.7157.541.30000109.2
742A29.3Very low34.1Very low95 Ų95134 Ų13479%0.78578%0.783SS**  trans-139.8-178.5179.400000108.4
743P48.7Very low33.1Very low115 Ų115134.8 Ų134.875%0.74778%0.781SS**  cis-129.7-148.5-1338.6-19.6000111.3
744T27.6Very low32.2Very low139 Ų139138 Ų13885%0.85378%0.782SS**  trans101.9153.3157.9-30.50000116.3
745A29.5Very low31.9Very low89 Ų89138.5 Ų138.574%0.73679%0.785SS**  trans-117.4175.9-162.600000113.2
746V26.6Very low31.2Very low148 Ų148137.7 Ų137.790%0.89779%0.788SS**  trans-170.7166135.6138.70000110.9
747L26.3Very low31.1Very low147 Ų147137.5 Ų137.577%0.7779%0.786SS**  trans-82.7-179.1-173.7-82.8145.6000115.3
748Q26.5Very low30.6Very low156 Ų156138.7 Ų138.773%0.72979%0.789SS**  trans75.8153.3157.5-76.3164.718.200117.5
749H28.6Very low30Very low168 Ų168138.9 Ų138.978%0.77879%0.787SS**  cis-141.3177.94.2-116.4122.8000111.8
750Q28.2Very low29.6Very low157 Ų157134 Ų13473%0.73478%0.778SS**  trans-135145.3179.5-175.5-165.499.100111.3
751P33.5Very low29.1Very low119 Ų119136.6 Ų136.677%0.77378%0.78SS**  trans-123.2139.4133.92.219.8000111
752Q26.6Very low29Very low152 Ų152138.5 Ų138.571%0.7178%0.778SS**  68.913665.4-64.7-151.6-2.300114.5
753L25.1Very low29Very low131 Ų131140 Ų14069%0.68678%0.783SS**  cis-157.9174.6-3.8-116.2177.3000113.5
754K25.8Very low27.8Very low188 Ų188137.8 Ų137.882%0.81778%0.781SS**  trans-35.8166.8168.9-84.6172.5178.5176.50118.2
755P30.8Very low27.7Very low127 Ų127138.4 Ų138.483%0.82578%0.778SS**  cis-145.1-171.341.442.1-20.6000119.1
756A27.5Very low27.5Very low89 Ų89143.3 Ų143.374%0.73678%0.779SS**  trans-122.7169.1174.400000109.8
757P36.5Very low27.5Very low123 Ų123145.1 Ų145.180%0.79978%0.775SS**  -150.6-166.681.540.3-19.6000116.5
758Q25.6Very low27.5Very low180 Ų180145.6 Ų145.684%0.84178%0.778SS**  trans-25.5159.8173.8-60.3171.4-12.800118.9
759V25.9Very low27.3Very low123 Ų123146.4 Ų146.475%0.74578%0.782SS**  -170.115570.2159.40000112.6
760S24.9Very low27.4Very low99 Ų99144.7 Ų144.769%0.69278%0.783SS**  trans68.5150.5164.5-85.20000119.3
761Q28.8Very low27.9Very low177 Ų177141.5 Ų141.583%0.82778%0.776SS**  cis-147.4155.7-8.7-139.4171.73800110
762Q27.4Very low27.7Very low186 Ų186145.1 Ų145.187%0.86978%0.782SS**  trans-98.9154.6177.1-69.8179-15.100112
763S28Very low27.7Very low127 Ų127141.8 Ų141.889%0.88879%0.789SS**  trans-156.2133165.4-760000111.2
764G23.7Very low27.9Very low68 Ų68144 Ų14470%0.70180%0.798SS**  trans177.6166.1173.100000113.8
765L26Very low28Very low152 Ų152141.9 Ų141.980%0.79680%0.801SS**  trans92.4106.6164.7-49.9-160.2000119.3
766Y25.4Very low28.1Very low193 Ų193144.9 Ų144.976%0.75781%0.806SS**  trans67.999.6133.2-61.7-55.6000124.3
767F25.6Very low28.2Very low185 Ų185147.9 Ų147.981%0.81182%0.816SS**  84148.1113.8-102.2-124.3000123.8
768L26.3Very low28Very low158 Ų158153.5 Ų153.583%0.82782%0.821SS**  trans84.6145.7154-91.6162.9000122.7
769Q24Very low28.2Very low173 Ų173149.1 Ų149.181%0.80882%0.816SS**  trans90.8143.3154.8-152.1156.9-25.300120.7
770V30.7Very low28.5Very low131 Ų131151.4 Ų151.479%0.79482%0.822SS**  trans-144.2129.4-178.6171.20000103.8
771P38.6Very low29.2Very low90 Ų90150.9 Ų150.958%0.58482%0.823SS**  -158.317288.742.5-22.4000118.3
772Q27.4Very low29.6Very low195 Ų195148.4 Ų148.491%0.91182%0.823SS**  trans54.6136.9146-70.4166.123.200121.5
773G28Very low29.8Very low83 Ų83144.1 Ų144.186%0.85682%0.819SS**  trans171.2136.9166.800000112.8
774M28.3Very low30.1Very low178 Ų178149.7 Ų149.788%0.87782%0.82SS**  trans-100.8150.4179.2-61.9167.171.800111.2
775T28.3Very low30.6Very low143 Ų143153.2 Ų153.288%0.87783%0.828SS**  163164.4123.838.30000111.3
776M33.6Very low31.2Very low189 Ų189153.7 Ų153.793%0.93183%0.83SS**  trans-93.7146.1174.1-72.6-154.5-17600112.5
777T29.9Very low31.9Very low153 Ų153155.7 Ų155.794%0.93984%0.836SS**  trans-139.5156.4153.14.60000109.9
778R31.5Very low32.7Very low241 Ų241150.8 Ų150.891%0.90983%0.83SS**  trans-124.3142.5-163.4-176.1-179.4-179.3-175.50.4111.7
779A29.6Very low33.5Very low88 Ų88149.4 Ų149.473%0.72783%0.83SS**  trans68132.4170.700000117.6
780I33.5Very low34.6Very low171 Ų171145.2 Ų145.288%0.87783%0.825SS**  -164.2146.9106.1-91.4154.2000107.1
781A38.3Very low35.4Very low87 Ų87144.5 Ų144.572%0.71982%0.823SS**PPolyproline II helixtrans-87.4138.5-179.900000111.4
782P36.9Very low35.9Very low126 Ų126145.1 Ų145.182%0.81884%0.835SS**PPolyproline II helixtrans-70145.3172.529.8-34000111.2
783A31.8Very low37.4Very low95 Ų95143 Ų14379%0.78583%0.83SS**PPolyproline II helixtrans-69.4157-170.500000114.3V785A783-V785 PolarHBondContact O-N 2.93Å
784R34.6Very low39.1Very low245 Ų245144.1 Ų144.193%0.92582%0.823SS**PPolyproline II helixtrans-61.7120.8169.7-74.9176168.3171.5-4.8110.4
785V34.5Very low40.8Very low141 Ų141141.1 Ų141.186%0.85582%0.816SS**PPolyproline II helixtrans-75.8125.3158.4179.80000107.9A783 R787A783-V785 PolarHBondContact O-N 2.93Å; V785-R787 PolarHBondContact O-N 2.99Å
786I39Very low42.3Very low163 Ų163138.3 Ų138.384%0.83679%0.793SS**PPolyproline II helixtrans-67.9121.1177.4-62.5169.4000108.4
787R38.8Very low44.4Very low235 Ų235133 Ų13389%0.88777%0.771SS**PPolyproline II helixtrans-93.6131.1172.3-161176.6-168.8-177.21.9108.4V785V785-R787 PolarHBondContact O-N 2.99Å
788A43.3Very low46.8Very low82 Ų82131.4 Ų131.468%0.67875%0.753SS**PPolyproline II helixtrans-56.3146.7174.300000110.9A790A788-A790 PolarHBondContact O-N 3.33Å
789P42.4Very low48.9Very low128 Ų128123.3 Ų123.383%0.83174%0.738SS**PPolyproline II helixtrans-62131.2179.426.2-34000110.4
790A47.7Very low51Low85 Ų85124 Ų12470%0.70273%0.726SS**PPolyproline II helixtrans-70.7151.7166.200000109.6A788A788-A790 PolarHBondContact O-N 3.33Å
791P48.2Very low53.4Low117 Ų117121.1 Ų121.176%0.7670%0.704SS**PPolyproline II helixtrans-58.6146.6165.828.4-34.9000109.5D793P791-D793 PolarHBondContact O-N 3.48Å
792A49.2Very low55.7Low102 Ų102121.2 Ų121.284%0.84369%0.69SS**PPolyproline II helixtrans-68.4123.5178.600000110.5
793D57Low58Low151 Ų151120.8 Ų120.881%0.80768%0.68SS**PPolyproline II helixtrans-61.4142.3168.7-69.6-56000110P791P791-D793 PolarHBondContact O-N 3.48Å
794P65.4Low60.7Low107 Ų107121.6 Ų121.670%0.69567%0.666SS**PPolyproline II helixtrans-62.9149.1173.528.4-34.6000110.3E796P794-E796 PolarHBondContact O-N 3.1Å; P794-E796 VanDerWaalsContact O-N 3.12Å
795P64Low63.4Low114 Ų114118.5 Ų118.574%0.7465%0.654SS**  trans-65114.9-174.725.4-34000111.7T797P795-T797 PolarHBondContact O-N 2.91Å
796E58.7Low66Low85 Ų85120.1 Ų120.140%0.39765%0.645SS.*  trans-46.6124.2174.8-74.5-163.313700110P794 R801 K804P794-E796 PolarHBondContact O-N 3.1Å; P794-E796 VanDerWaalsContact O-N 3.12Å; E796-R801 HydrophobicContact CB-CG 4.05Å; E796-R801 VanDerWaalsContact O-CZ 3.23Å; E796-R801 PolarHBondContact O-NE 3.08Å; E796-R801 PolarHBondContact O-NH2 2.8Å; E796-K804 IonicContact OE1-NZ 2.69Å; E796-K804 PolarHBondContact OE1-NZ 2.78Å; E796-K804 IonicContact OE2-NZ 2.65Å; E796-K804 PolarHBondContact OE2-NZ 3.39Å
797T78.8Confident68.3Low76 Ų76118.5 Ų118.547%0.46664%0.637SS.*  trans-69.4155.3-17860.20000111.5P795 A799 E800 R801P795-T797 PolarHBondContact O-N 2.91Å; T797-A799 PolarHBondContact O-N 2.98Å; T797-A799 VanDerWaalsContact O-N 3.17Å; T797-E800 WeakPolarHBondContact CB-OE2 3.4Å; T797-E800 PolarHBondContact N-OE2 3.31Å; T797-E800 PolarHBondContact O-N 2.94Å; T797-E800 WeakPolarHBondContact OG1-CG 3.25Å; T797-E800 PolarHBondContact OG1-OE2 3.41Å; T797-R801 PolarHBondContact O-N 3.43Å
798E79.4Confident70.8Confident121 Ų121113.8 Ų113.857%0.56563%0.625SS**Hα-helixtrans-53.2-38.8179-165.861-143.300111.7R801 Q802E798-R801 PolarHBondContact O-N 2.96Å; E798-Q802 WeakPolarHBondContact O-CG 3.46Å; E798-Q802 PolarHBondContact O-N 3.31Å
799A74.9Confident73.1Confident70 Ų70112.7 Ų112.758%0.57962%0.616SS**Hα-helixtrans-65.4-41.8176.900000113.3T797 Q802 L803T797-A799 PolarHBondContact O-N 2.98Å; T797-A799 VanDerWaalsContact O-N 3.17Å; A799-Q802 PolarHBondContact O-N 2.99Å; A799-L803 WeakPolarHBondContact O-CB 3.31Å; A799-L803 PolarHBondContact O-N 2.84Å
800E75Confident75.3Confident103 Ų103109.2 Ų109.248%0.48160%0.598SS.*Hα-helixtrans-65.1-42.1176.1-71.7166.8121.200111.2T797 Q802 L803 K804T797-E800 WeakPolarHBondContact CB-OE2 3.4Å; T797-E800 PolarHBondContact N-OE2 3.31Å; T797-E800 PolarHBondContact O-N 2.94Å; T797-E800 WeakPolarHBondContact OG1-CG 3.25Å; T797-E800 PolarHBondContact OG1-OE2 3.41Å; E800-Q802 VanDerWaalsContact C-N 3.33Å; E800-Q802 PolarHBondContact O-N 3.41Å; E800-L803 PolarHBondContact O-N 3.44Å; E800-K804 WeakPolarHBondContact O-CB 3.49Å; E800-K804 PolarHBondContact O-N 2.83Å
801R83.8Confident77.1Confident110 Ų110110.4 Ų110.442%0.41559%0.592SS.*Hα-helixtrans-62.9-39.5175.6-60.5-179.9-152.7-170.75.7111.8E796 T797 E798 R805E796-R801 HydrophobicContact CB-CG 4.05Å; E796-R801 VanDerWaalsContact O-CZ 3.23Å; E796-R801 PolarHBondContact O-NE 3.08Å; E796-R801 PolarHBondContact O-NH2 2.8Å; T797-R801 PolarHBondContact O-N 3.43Å; E798-R801 PolarHBondContact O-N 2.96Å; R801-R805 WeakPolarHBondContact O-CG 3.4Å; R801-R805 PolarHBondContact O-N 2.65Å
802Q86.2Confident79.2Confident89 Ų89112 Ų11242%0.41659%0.587SS.*Hα-helixtrans-66.7-41.5173.9-72.5-175.623.800112.5E798 A799 E800 R805 R806E798-Q802 WeakPolarHBondContact O-CG 3.46Å; E798-Q802 PolarHBondContact O-N 3.31Å; A799-Q802 PolarHBondContact O-N 2.99Å; E800-Q802 VanDerWaalsContact C-N 3.33Å; E800-Q802 PolarHBondContact O-N 3.41Å; Q802-R805 PolarHBondContact O-N 2.93Å; Q802-R806 WeakPolarHBondContact O-CG 3.46Å; Q802-R806 PolarHBondContact O-N 2.87Å
803L85.3Confident81.3Confident118 Ų118114 Ų11462%0.61858%0.579SS**Hα-helixtrans-63-44.2175.6-178.561.2000111.6A799 E800 R806 L807A799-L803 WeakPolarHBondContact O-CB 3.31Å; A799-L803 PolarHBondContact O-N 2.84Å; E800-L803 PolarHBondContact O-N 3.44Å; L803-R806 PolarHBondContact O-N 2.92Å; L803-L807 PolarHBondContact O-N 3.47Å
804K89Confident82.7Confident112 Ų112109.1 Ų109.149%0.48756%0.56SS.*Hα-helixtrans-59.3-46.8177.1-164.5173.2-175.7176.60111.5E796 E800 R806 L807 E808E796-K804 IonicContact OE1-NZ 2.69Å; E796-K804 PolarHBondContact OE1-NZ 2.78Å; E796-K804 IonicContact OE2-NZ 2.65Å; E796-K804 PolarHBondContact OE2-NZ 3.39Å; E800-K804 WeakPolarHBondContact O-CB 3.49Å; E800-K804 PolarHBondContact O-N 2.83Å; K804-R806 PolarHBondContact O-N 2.82Å; K804-L807 PolarHBondContact O-N 3.08Å; K804-E808 WeakPolarHBondContact O-CB 3.44Å; K804-E808 PolarHBondContact O-N 3.49Å
805R91.6Very high83.6Confident180 Ų180109.8 Ų109.868%0.67956%0.555SS**Hα-helixtrans-61.5-40.1173.2-73.7177.9-176.8-178.73.8113.1R801 Q802 A809R801-R805 WeakPolarHBondContact O-CG 3.4Å; R801-R805 PolarHBondContact O-N 2.65Å; Q802-R805 PolarHBondContact O-N 2.93Å; R805-A809 WeakPolarHBondContact O-CB 3.43Å; R805-A809 PolarHBondContact O-N 2.77Å
806R89.3Confident85Confident175 Ų175108.5 Ų108.566%0.6654%0.539SS*.Hα-helixtrans-65.6-40.8175.9-73.1174.8-176-1804.1111.8Q802 L803 K804 A809 A810Q802-R806 WeakPolarHBondContact O-CG 3.46Å; Q802-R806 PolarHBondContact O-N 2.87Å; L803-R806 PolarHBondContact O-N 2.92Å; K804-R806 PolarHBondContact O-N 2.82Å; R806-A809 PolarHBondContact O-N 3.31Å; R806-A810 WeakPolarHBondContact O-CB 3.21Å; R806-A810 PolarHBondContact O-N 3.36Å
807L86.7Confident86.4Confident128 Ų128107.2 Ų107.267%0.6754%0.543SS*.Hα-helixtrans-65.5-42.3177.3-156.882.6000111.8L803 K804 A810 L811L803-L807 PolarHBondContact O-N 3.47Å; K804-L807 PolarHBondContact O-N 3.08Å; L807-A810 PolarHBondContact O-N 3.33Å; L807-L811 WeakPolarHBondContact O-CB 3.29Å; L807-L811 PolarHBondContact O-N 3.31Å
808E91.3Very high86.6Confident136 Ų136107.8 Ų107.864%0.63654%0.543SS*.Hα-helixtrans-66.2-40.6176.8-171.9176.2-173.900112.1K804 L811 K812K804-E808 WeakPolarHBondContact O-CB 3.44Å; K804-E808 PolarHBondContact O-N 3.49Å; E808-L811 PolarHBondContact O-N 3.44Å; E808-K812 WeakPolarHBondContact O-CB 3.31Å; E808-K812 PolarHBondContact O-N 2.83Å
809A91.5Very high87.3Confident59 Ų59109.2 Ų109.249%0.48854%0.543SS..Hα-helixtrans-61.2-48.1173.600000112R805 R806 L811 K812 E813R805-A809 WeakPolarHBondContact O-CB 3.43Å; R805-A809 PolarHBondContact O-N 2.77Å; R806-A809 PolarHBondContact O-N 3.31Å; A809-L811 VanDerWaalsContact C-N 3.33Å; A809-L811 PolarHBondContact O-N 2.67Å; A809-K812 WeakPolarHBondContact O-CB 3.36Å; A809-K812 PolarHBondContact O-N 2.97Å; A809-E813 PolarHBondContact O-N 2.76Å
810A88.2Confident88.1Confident55 Ų55113.4 Ų113.446%0.45555%0.545SS..Hα-helixtrans-62.8-37.6177.600000112.6R806 L807 E813 A814R806-A810 WeakPolarHBondContact O-CB 3.21Å; R806-A810 PolarHBondContact O-N 3.36Å; L807-A810 PolarHBondContact O-N 3.33Å; A810-E813 PolarHBondContact O-N 2.81Å; A810-A814 WeakPolarHBondContact O-CB 3.27Å; A810-A814 PolarHBondContact O-N 3.24Å
811L85.9Confident88.8Confident111 Ų111112.7 Ų112.758%0.58154%0.541SS*.Hα-helixtrans-65.1-40.4174.3-179.261.8000111.8L807 E808 A809 A814 M815L807-L811 WeakPolarHBondContact O-CB 3.29Å; L807-L811 PolarHBondContact O-N 3.31Å; E808-L811 PolarHBondContact O-N 3.44Å; A809-L811 VanDerWaalsContact C-N 3.33Å; A809-L811 PolarHBondContact O-N 2.67Å; L811-A814 PolarHBondContact O-N 3.18Å; L811-M815 HydrophobicContact CG-CE 4.49Å; L811-M815 WeakPolarHBondContact O-CG 3.34Å; L811-M815 PolarHBondContact O-N 3.27Å; L811-M815 VanDerWaalsContact O-N 3.09Å
812K92.3Very high88.8Confident150 Ų150116.3 Ų116.365%0.65256%0.555SS**Hα-helixtrans-65.5-43.5176.8-171.7177.9179.1-1780111.7E808 A809 M815 E816E808-K812 WeakPolarHBondContact O-CB 3.31Å; E808-K812 PolarHBondContact O-N 2.83Å; A809-K812 WeakPolarHBondContact O-CB 3.36Å; A809-K812 PolarHBondContact O-N 2.97Å; K812-M815 PolarHBondContact O-N 3.43Å; K812-E816 PolarHBondContact O-N 3.3Å
813E92.8Very high89.1Confident143 Ų143116.5 Ų116.567%0.66856%0.556SS**Hα-helixtrans-60.8-46.2174.9-173.3179.8174.600111.7A809 A810 M815 E816 A817A809-E813 PolarHBondContact O-N 2.76Å; A810-E813 PolarHBondContact O-N 2.81Å; E813-M815 VanDerWaalsContact C-N 3.29Å; E813-M815 PolarHBondContact O-N 3.41Å; E813-E816 PolarHBondContact O-N 3.48Å; E813-E816 VanDerWaalsContact O-N 3.1Å; E813-A817 PolarHBondContact O-N 3.49Å
814A86.6Confident89.4Confident50 Ų50117 Ų11741%0.41356%0.555SS.*Hα-helixtrans-61.6-34.917700000113.2A810 L811 N818A810-A814 WeakPolarHBondContact O-CB 3.27Å; A810-A814 PolarHBondContact O-N 3.24Å; L811-A814 PolarHBondContact O-N 3.18Å; A814-N818 PolarHBondContact O-N 3.11Å; A814-N818 PolarHBondContact O-ND2 3.13Å
815M85.4Confident89.2Confident120 Ų120117.5 Ų117.559%0.59156%0.557SS**Hα-helixtrans-71-37.5172.6-73.3-165.3-65.800112.6L811 K812 E813 N818 R819L811-M815 HydrophobicContact CG-CE 4.49Å; L811-M815 WeakPolarHBondContact O-CG 3.34Å; L811-M815 PolarHBondContact O-N 3.27Å; L811-M815 VanDerWaalsContact O-N 3.09Å; K812-M815 PolarHBondContact O-N 3.43Å; E813-M815 VanDerWaalsContact C-N 3.29Å; E813-M815 PolarHBondContact O-N 3.41Å; M815-N818 PolarHBondContact O-N 2.92Å; M815-R819 PolarHBondContact O-N 3.09Å
816E91.6Very high89.1Confident88 Ų88111.2 Ų111.241%0.41154%0.544SS..Hα-helixtrans-69.4-39.9176.9-162.8179.2141.400112K812 E813 N818 R819 R820K812-E816 PolarHBondContact O-N 3.3Å; E813-E816 PolarHBondContact O-N 3.48Å; E813-E816 VanDerWaalsContact O-N 3.1Å; E816-N818 PolarHBondContact O-N 3.2Å; E816-R819 WeakPolarHBondContact O-CB 3.32Å; E816-R819 PolarHBondContact O-N 2.96Å; E816-R819 VanDerWaalsContact O-N 3.1Å; E816-R820 WeakPolarHBondContact O-CG 3.27Å; E816-R820 PolarHBondContact O-N 3.19Å; E816-R820 IonicContact OE1-CZ 2.71Å; E816-R820 IonicContact OE1-NE 3.06Å; E816-R820 PolarHBondContact OE1-NE 3.25Å; E816-R820 IonicContact OE1-NH2 3.89Å; E816-R820 PolarHBondContact OE1-NH2 3.2Å
817A89.3Confident89.2Confident57 Ų57105.7 Ų105.747%0.47154%0.535SS..Hα-helixtrans-58.3-47.2172.200000111.8E813 R819 R820 E821E813-A817 PolarHBondContact O-N 3.49Å; A817-R819 PolarHBondContact O-N 3.04Å; A817-R820 PolarHBondContact O-N 2.95Å; A817-E821 PolarHBondContact O-N 3.35Å
818N82.4Confident89.1Confident89 Ų89105.4 Ų105.448%0.47653%0.532SS..Hα-helixtrans-59.8-32.4174-92.7-96.7000113.1A814 M815 E816 R822A814-N818 PolarHBondContact O-N 3.11Å; A814-N818 PolarHBondContact O-ND2 3.13Å; M815-N818 PolarHBondContact O-N 2.92Å; E816-N818 PolarHBondContact O-N 3.2Å; N818-R822 WeakPolarHBondContact O-CG 3.37Å; N818-R822 PolarHBondContact O-N 3.43Å
819R93.7Very high88.8Confident150 Ų150108.2 Ų108.257%0.56654%0.537SS*.Hα-helixtrans-70.3-49.2175.3-179.9-178.3166.5-152.8-16.5111M815 E816 A817 E821 R822 E823M815-R819 PolarHBondContact O-N 3.09Å; E816-R819 WeakPolarHBondContact O-CB 3.32Å; E816-R819 PolarHBondContact O-N 2.96Å; E816-R819 VanDerWaalsContact O-N 3.1Å; A817-R819 PolarHBondContact O-N 3.04Å; R819-E821 VanDerWaalsContact C-N 3.33Å; R819-E821 PolarHBondContact O-N 3.23Å; R819-R822 WeakPolarHBondContact O-CB 3.35Å; R819-R822 PolarHBondContact O-N 3.27Å; R819-R822 VanDerWaalsContact O-N 3.13Å; R819-E823 IonicContact CZ-OE1 2.78Å; R819-E823 IonicContact NE-OE1 2.84Å; R819-E823 PolarHBondContact NE-OE1 2.85Å; R819-E823 IonicContact NE-OE2 2.63Å; R819-E823 IonicContact NH2-OE1 3.79Å; R819-E823 PolarHBondContact NH2-OE1 3.2Å; R819-E823 IonicContact NH2-OE2 3.11Å; R819-E823 PolarHBondContact O-N 2.94Å
820R91.6Very high88.7Confident159 Ų159113 Ų11360%0.655%0.547SS*.Hα-helixtrans-58.4-43.2179.7-67.6177.8-173.1-163.74.1111.7E816 A817 R822 E823 E824E816-R820 WeakPolarHBondContact O-CG 3.27Å; E816-R820 PolarHBondContact O-N 3.19Å; E816-R820 IonicContact OE1-CZ 2.71Å; E816-R820 IonicContact OE1-NE 3.06Å; E816-R820 PolarHBondContact OE1-NE 3.25Å; E816-R820 IonicContact OE1-NH2 3.89Å; E816-R820 PolarHBondContact OE1-NH2 3.2Å; A817-R820 PolarHBondContact O-N 2.95Å; R820-R822 VanDerWaalsContact C-N 3.31Å; R820-R822 PolarHBondContact O-N 3.02Å; R820-E823 PolarHBondContact O-N 2.8Å; R820-E824 PolarHBondContact O-N 3.36Å
821E89.9Confident88.8Confident88 Ų88119.4 Ų119.441%0.41156%0.559SS.*Hα-helixtrans-60.2-37176.9-164.4-153.7139.100112.9A817 R819 K825A817-E821 PolarHBondContact O-N 3.35Å; R819-E821 VanDerWaalsContact C-N 3.33Å; R819-E821 PolarHBondContact O-N 3.23Å; E821-K825 HydrophobicContact CG-CD 4.45Å; E821-K825 WeakPolarHBondContact O-CB 3.41Å; E821-K825 WeakPolarHBondContact O-CG 3.48Å; E821-K825 PolarHBondContact O-N 2.82Å; E821-K825 VanDerWaalsContact O-N 3.07Å; E821-K825 WeakPolarHBondContact OE1-CE 3.33Å; E821-K825 IonicContact OE1-NZ 2.73Å; E821-K825 PolarHBondContact OE1-NZ 3.21Å
822R85.1Confident88.7Confident185 Ų185121.7 Ų121.770%0.69856%0.564SS**Hα-helixtrans-71-39.2175.9-71175.1-176.8-157.82.6112.1N818 R819 R820 K825 A826N818-R822 WeakPolarHBondContact O-CG 3.37Å; N818-R822 PolarHBondContact O-N 3.43Å; R819-R822 WeakPolarHBondContact O-CB 3.35Å; R819-R822 PolarHBondContact O-N 3.27Å; R819-R822 VanDerWaalsContact O-N 3.13Å; R820-R822 VanDerWaalsContact C-N 3.31Å; R820-R822 PolarHBondContact O-N 3.02Å; R822-K825 PolarHBondContact O-N 2.83Å; R822-A826 WeakPolarHBondContact O-CB 3.5Å; R822-A826 PolarHBondContact O-N 3.11Å
823E92.9Very high88.4Confident93 Ų93119.3 Ų119.344%0.43556%0.555SS.*Hα-helixtrans-67.9-41.4178.2-70.8173.7169.200111.1R819 R820 A826 A827R819-E823 IonicContact CZ-OE1 2.78Å; R819-E823 IonicContact NE-OE1 2.84Å; R819-E823 PolarHBondContact NE-OE1 2.85Å; R819-E823 IonicContact NE-OE2 2.63Å; R819-E823 IonicContact NH2-OE1 3.79Å; R819-E823 PolarHBondContact NH2-OE1 3.2Å; R819-E823 IonicContact NH2-OE2 3.11Å; R819-E823 PolarHBondContact O-N 2.94Å; R820-E823 PolarHBondContact O-N 2.8Å; E823-A826 WeakPolarHBondContact O-CB 3.49Å; E823-A826 PolarHBondContact O-N 3.2Å; E823-A827 PolarHBondContact O-N 2.82Å
824E91.1Very high88.1Confident130 Ų130118.7 Ų118.761%0.60755%0.553SS**Hα-helixtrans-61.2-47.9172.2-173-174.117900112R820 A826 A827 M828R820-E824 PolarHBondContact O-N 3.36Å; E824-A826 PolarHBondContact O-N 3.26Å; E824-A827 PolarHBondContact O-N 3.15Å; E824-A827 VanDerWaalsContact O-N 3.12Å; E824-M828 PolarHBondContact O-N 3.41Å
825K84.6Confident88Confident121 Ų121120.8 Ų120.853%0.52655%0.554SS.*Hα-helixtrans-63.2-25.8176.1-76.7174.8176.1176.90113.1E821 R822 R829E821-K825 HydrophobicContact CG-CD 4.45Å; E821-K825 WeakPolarHBondContact O-CB 3.41Å; E821-K825 WeakPolarHBondContact O-CG 3.48Å; E821-K825 PolarHBondContact O-N 2.82Å; E821-K825 VanDerWaalsContact O-N 3.07Å; E821-K825 WeakPolarHBondContact OE1-CE 3.33Å; E821-K825 IonicContact OE1-NZ 2.73Å; E821-K825 PolarHBondContact OE1-NZ 3.21Å; R822-K825 PolarHBondContact O-N 2.83Å; K825-R829 WeakPolarHBondContact O-CG 3.39Å
826A88.8Confident87.8Confident49 Ų49120.6 Ų120.641%0.40555%0.55SS..Hα-helixtrans-76.6-42171.200000112.2R822 E823 E824 R829 K830R822-A826 WeakPolarHBondContact O-CB 3.5Å; R822-A826 PolarHBondContact O-N 3.11Å; E823-A826 WeakPolarHBondContact O-CB 3.49Å; E823-A826 PolarHBondContact O-N 3.2Å; E824-A826 PolarHBondContact O-N 3.26Å; A826-R829 PolarHBondContact O-N 3.42Å; A826-K830 PolarHBondContact O-N 2.91Å
827A91.9Very high87.6Confident58 Ų58123.9 Ų123.948%0.47956%0.558SS.*Hα-helixtrans-61.4-44.3176.300000112.1E823 E824 R829 K830 R831E823-A827 PolarHBondContact O-N 2.82Å; E824-A827 PolarHBondContact O-N 3.15Å; E824-A827 VanDerWaalsContact O-N 3.12Å; A827-R829 VanDerWaalsContact C-N 3.28Å; A827-R829 PolarHBondContact O-N 2.91Å; A827-K830 PolarHBondContact O-N 2.86Å; A827-K830 VanDerWaalsContact O-N 3.16Å; A827-R831 PolarHBondContact O-N 3.26Å
828M84.3Confident87.3Confident122 Ų122126 Ų12660%0.60156%0.561SS**Hα-helixtrans-59.5-35176-78.8-70.6-84.200113.1E824 K832E824-M828 PolarHBondContact O-N 3.41Å; M828-K832 PolarHBondContact O-N 3.26Å
829R85.1Confident87.1Confident196 Ų196129 Ų12974%0.7457%0.566SS**Hα-helixtrans-67.4-46.3174-71.8174.2-177.8-158.90111.7K825 A826 A827 R831 K832 E833K825-R829 WeakPolarHBondContact O-CG 3.39Å; A826-R829 PolarHBondContact O-N 3.42Å; A827-R829 VanDerWaalsContact C-N 3.28Å; A827-R829 PolarHBondContact O-N 2.91Å; R829-R831 PolarHBondContact O-N 2.91Å; R829-K832 PolarHBondContact O-N 3.07Å; R829-E833 PolarHBondContact O-N 3.46Å; R829-E833 VanDerWaalsContact O-N 3.08Å
830K90.3Very high86.3Confident159 Ų159126.2 Ų126.269%0.69156%0.559SS**Hα-helixtrans-59.5-45.4177.2-71.6-173.3175.5-174.60112.1A826 A827 K832 E833 Q834A826-K830 PolarHBondContact O-N 2.91Å; A827-K830 PolarHBondContact O-N 2.86Å; A827-K830 VanDerWaalsContact O-N 3.16Å; K830-K832 VanDerWaalsContact C-N 3.32Å; K830-K832 PolarHBondContact O-N 3.37Å; K830-E833 PolarHBondContact O-N 3.14Å; K830-Q834 PolarHBondContact O-N 3.31Å
831R88.8Confident85.6Confident189 Ų189125.9 Ų125.971%0.71356%0.562SS**Hα-helixtrans-58.4-42.9177.8-172.9177.1-179.6178.41.5112.1A827 R829 Q834 E835A827-R831 PolarHBondContact O-N 3.26Å; R829-R831 PolarHBondContact O-N 2.91Å; R831-Q834 PolarHBondContact O-N 3.11Å; R831-E835 PolarHBondContact O-N 2.9Å
832K83.6Confident84.8Confident159 Ų159126.7 Ų126.769%0.69157%0.569SS**Hα-helixtrans-68.2-33.6178.3-171.3170.2-176.3173.10113.1M828 R829 K830 K836M828-K832 PolarHBondContact O-N 3.26Å; R829-K832 PolarHBondContact O-N 3.07Å; K830-K832 VanDerWaalsContact C-N 3.32Å; K830-K832 PolarHBondContact O-N 3.37Å; K832-K836 PolarHBondContact O-N 2.78Å
833E86.9Confident84Confident100 Ų100123.7 Ų123.747%0.46757%0.566SS.*Hα-helixtrans-69.6-39.5173.7-161.9-169.9138.200111.8R829 K830 K836 R837R829-E833 PolarHBondContact O-N 3.46Å; R829-E833 VanDerWaalsContact O-N 3.08Å; K830-E833 PolarHBondContact O-N 3.14Å; E833-K836 PolarHBondContact O-N 2.86Å; E833-R837 WeakPolarHBondContact O-CG 3.39Å; E833-R837 PolarHBondContact O-N 3.45Å; E833-R837 IonicContact OE1-CZ 3.32Å; E833-R837 IonicContact OE1-NE 2.59Å; E833-R837 PolarHBondContact OE1-NE 2.79Å; E833-R837 VanDerWaalsContact OE1-NE 3.11Å; E833-R837 IonicContact OE1-NH2 2.69Å; E833-R837 PolarHBondContact OE1-NH2 3.49Å
834Q86.3Confident82.7Confident131 Ų131125 Ų12561%0.61257%0.573SS**Hα-helixtrans-63.9-41.7176-169.9174.52.200112.1K830 R831 K836 R837 L838K830-Q834 PolarHBondContact O-N 3.31Å; R831-Q834 PolarHBondContact O-N 3.11Å; Q834-K836 VanDerWaalsContact C-N 3.32Å; Q834-K836 PolarHBondContact O-N 2.99Å; Q834-R837 PolarHBondContact O-N 3.2Å; Q834-L838 WeakPolarHBondContact O-CG 3.41Å; Q834-L838 PolarHBondContact O-N 3.01Å; Q834-L838 VanDerWaalsContact O-N 3.09Å
835E84.8Confident81.3Confident94 Ų94126.4 Ų126.444%0.43958%0.579SS.*Hα-helixtrans-59.9-41.2173.3-165.6-158.1140.800111.9R831 L838 R839R831-E835 PolarHBondContact O-N 2.9Å; E835-L838 PolarHBondContact O-N 3.36Å; E835-R839 PolarHBondContact O-N 3.32Å; E835-R839 VanDerWaalsContact O-N 3.17Å; E835-R839 IonicContact OE1-CZ 3.54Å; E835-R839 IonicContact OE1-NE 3.47Å; E835-R839 PolarHBondContact OE1-NE 3.5Å; E835-R839 VanDerWaalsContact OE1-NE 3.08Å; E835-R839 IonicContact OE1-NH2 3.57Å; E835-R839 PolarHBondContact OE1-NH2 3.44Å
836K81.9Confident80.1Confident115 Ų115129.2 Ų129.250%0.559%0.591SS.*Hα-helixtrans-61.8-46.6176.1-177.5-179.6171.5-74.40111.5K832 E833 Q834 L838 R839 E840K832-K836 PolarHBondContact O-N 2.78Å; E833-K836 PolarHBondContact O-N 2.86Å; Q834-K836 VanDerWaalsContact C-N 3.32Å; Q834-K836 PolarHBondContact O-N 2.99Å; K836-L838 VanDerWaalsContact C-N 3.27Å; K836-L838 PolarHBondContact O-N 2.71Å; K836-R839 PolarHBondContact O-N 3.25Å; K836-E840 IonicContact NZ-OE1 2.72Å; K836-E840 PolarHBondContact NZ-OE1 3.13Å; K836-E840 IonicContact NZ-OE2 2.72Å; K836-E840 PolarHBondContact NZ-OE2 3.48Å; K836-E840 WeakPolarHBondContact O-CG 3.27Å; K836-E840 PolarHBondContact O-N 2.73Å
837R86.9Confident78.4Confident158 Ų158134 Ų13460%0.59661%0.605SS**Hα-helixtrans-63.4-30.1179.2-69.2175.3-176.6-126.47.3113.1E833 Q834 K841E833-R837 WeakPolarHBondContact O-CG 3.39Å; E833-R837 PolarHBondContact O-N 3.45Å; E833-R837 IonicContact OE1-CZ 3.32Å; E833-R837 IonicContact OE1-NE 2.59Å; E833-R837 PolarHBondContact OE1-NE 2.79Å; E833-R837 VanDerWaalsContact OE1-NE 3.11Å; E833-R837 IonicContact OE1-NH2 2.69Å; E833-R837 PolarHBondContact OE1-NH2 3.49Å; Q834-R837 PolarHBondContact O-N 3.2Å; R837-K841 PolarHBondContact O-N 3.48Å
838L83.4Confident76.2Confident101 Ų101139 Ų13953%0.52962%0.619SS.*Hα-helixtrans-68.4-50.7172.8-71.1168.5000111Q834 E835 K836 E840 K841 D842Q834-L838 WeakPolarHBondContact O-CG 3.41Å; Q834-L838 PolarHBondContact O-N 3.01Å; Q834-L838 VanDerWaalsContact O-N 3.09Å; E835-L838 PolarHBondContact O-N 3.36Å; K836-L838 VanDerWaalsContact C-N 3.27Å; K836-L838 PolarHBondContact O-N 2.71Å; L838-E840 PolarHBondContact O-N 3.03Å; L838-E840 VanDerWaalsContact O-N 3.16Å; L838-K841 WeakPolarHBondContact O-CA 3.47Å; L838-K841 WeakPolarHBondContact O-CB 3.45Å; L838-K841 PolarHBondContact O-N 2.63Å; L838-D842 PolarHBondContact O-N 3.04Å
839R76.5Confident73.9Confident153 Ų153138 Ų13858%0.57762%0.623SS**Hα-helixtrans-57.6-31.7175.6-65.9177.5-174.4-114.65.2113.4E835 K836 L843E835-R839 PolarHBondContact O-N 3.32Å; E835-R839 VanDerWaalsContact O-N 3.17Å; E835-R839 IonicContact OE1-CZ 3.54Å; E835-R839 IonicContact OE1-NE 3.47Å; E835-R839 PolarHBondContact OE1-NE 3.5Å; E835-R839 VanDerWaalsContact OE1-NE 3.08Å; E835-R839 IonicContact OE1-NH2 3.57Å; E835-R839 PolarHBondContact OE1-NH2 3.44Å; K836-R839 PolarHBondContact O-N 3.25Å; R839-L843 WeakPolarHBondContact O-CD1 3.26Å; R839-L843 WeakPolarHBondContact O-CG 3.05Å; R839-L843 PolarHBondContact O-N 3.01Å
840E77.8Confident72.1Confident91 Ų91134.4 Ų134.443%0.42563%0.626SS.*Hα-helixtrans-71.8-29.1175.6-72.8174.8136.100112.5K836 L838 Q844K836-E840 IonicContact NZ-OE1 2.72Å; K836-E840 PolarHBondContact NZ-OE1 3.13Å; K836-E840 IonicContact NZ-OE2 2.72Å; K836-E840 PolarHBondContact NZ-OE2 3.48Å; K836-E840 WeakPolarHBondContact O-CG 3.27Å; K836-E840 PolarHBondContact O-N 2.73Å; L838-E840 PolarHBondContact O-N 3.03Å; L838-E840 VanDerWaalsContact O-N 3.16Å; E840-Q844 PolarHBondContact O-N 3.43Å
841K77.4Confident70.1Confident151 Ų151132.8 Ų132.866%0.65763%0.632SS**Hα-helixtrans-71.5-46.9168.9-80-166163.2-154.80112.5R837 L838 L843 Q844 E845R837-K841 PolarHBondContact O-N 3.48Å; L838-K841 WeakPolarHBondContact O-CA 3.47Å; L838-K841 WeakPolarHBondContact O-CB 3.45Å; L838-K841 PolarHBondContact O-N 2.63Å; K841-L843 PolarHBondContact O-N 3.47Å; K841-L843 VanDerWaalsContact O-N 3.08Å; K841-Q844 WeakPolarHBondContact O-CB 3.39Å; K841-Q844 PolarHBondContact O-N 3.25Å; K841-E845 PolarHBondContact O-N 3.41Å
842D71.6Confident67.4Low105 Ų105132.8 Ų132.856%0.56164%0.639SS**Hα-helixtrans-56.5-26.7178-62.48.3000112.6L838L838-D842 PolarHBondContact O-N 3.04Å
843L68.3Low65.6Low122 Ų122130.1 Ų130.164%0.63964%0.639SS**Hα-helixtrans-80.7-39.3174.5-77.3164.8000112.8R839 K841R839-L843 WeakPolarHBondContact O-CD1 3.26Å; R839-L843 WeakPolarHBondContact O-CG 3.05Å; R839-L843 PolarHBondContact O-N 3.01Å; K841-L843 PolarHBondContact O-N 3.47Å; K841-L843 VanDerWaalsContact O-N 3.08Å
844Q66.4Low64Low121 Ų121134.4 Ų134.457%0.56566%0.659SS**Hα-helixtrans-65.9-49.3179.1-167.281.850.600111.4E840 K841 K846 Q847E840-Q844 PolarHBondContact O-N 3.43Å; K841-Q844 WeakPolarHBondContact O-CB 3.39Å; K841-Q844 PolarHBondContact O-N 3.25Å; Q844-K846 PolarHBondContact O-N 3.31Å; Q844-K846 VanDerWaalsContact O-N 3.15Å; Q844-Q847 WeakPolarHBondContact O-CB 3.37Å; Q844-Q847 PolarHBondContact O-N 3.47Å; Q844-Q847 VanDerWaalsContact O-N 3.09Å
845E62.6Low62Low159 Ų159135 Ų13574%0.74367%0.665SS**G310 helixtrans-63.9-20.4-178.4-169.7166.5-148.300112.5K841 Q847K841-E845 PolarHBondContact O-N 3.41Å; E845-Q847 VanDerWaalsContact C-N 3.33Å
846K58.6Low60.2Low181 Ų181136 Ų13679%0.78768%0.679SS**G310 helixtrans-88.15.9178.1-147.3168.7-167.8167.90114.3Q844Q844-K846 PolarHBondContact O-N 3.31Å; Q844-K846 VanDerWaalsContact O-N 3.15Å
847Q52.4Low58.1Low150 Ų150134 Ų13470%0.70168%0.679SS**G310 helixtrans-112.7-4.3-173.6-159.5166.5900114.3Q844 E845Q844-Q847 WeakPolarHBondContact O-CB 3.37Å; Q844-Q847 PolarHBondContact O-N 3.47Å; Q844-Q847 VanDerWaalsContact O-N 3.09Å; E845-Q847 VanDerWaalsContact C-N 3.33Å
848E45.6Very low56.1Low162 Ų162131 Ų13176%0.75768%0.676SS**  trans-101.79.3-171.4-62.6-170.8141.200115.2
849S36.5Very low54.7Low100 Ų100131.7 Ų131.770%0.69969%0.686SS**PPolyproline II helixtrans-76.7134.3175.358.40000112.8
850P46.7Very low53.8Low121 Ų121130 Ų13079%0.78669%0.692SS**PPolyproline II helixtrans-73.2163.5-173.530-36.4000114.8
851P49.7Very low53.1Low126 Ų126127.5 Ų127.582%0.81868%0.683SS**PPolyproline II helixtrans-94.8157.7-170.937.1-36.2000115.5
852E31.3Very low52.8Low188 Ų188129.5 Ų129.588%0.87969%0.692SS**  trans-130.5169.7169.5-108.1-150.7101.400110.5
853P46.1Very low53.1Low104 Ų104125.3 Ų125.368%0.67567%0.67SS**  trans-87.2166-137.4-12.530.1000117.4
854E53.4Low53.4Low190 Ų190123 Ų12389%0.88866%0.66SS**  trans-74.2136.5172.6-56.7-167.8147.600111.7
855I43.8Very low54.1Low144 Ų144120 Ų12074%0.73865%0.648SS**  trans-121.6137.5179.2-61.5179.8000109.4
856P47Very low54.9Low113 Ų113117.1 Ų117.173%0.73464%0.635SS**  trans-63.5175.1-171.8-25.336000116.5R902P856-R902 PolarHBondContact O-NH1 3.03Å
857S38.8Very low55.9Low73 Ų73108.6 Ų108.651%0.5160%0.598SS.*  trans-109.2127.8175.554.90000113
858D43.7Very low57Low97 Ų97103.8 Ų103.852%0.51958%0.581SS.*  trans-64.1130.6165.3-171.3-55.5000109.9T860D858-T860 VanDerWaalsContact C-N 3.3Å; D858-T860 PolarHBondContact O-N 3.19Å; D858-T860 WeakPolarHBondContact OD1-CB 3.35Å; D858-T860 PolarHBondContact OD1-N 3.4Å; D858-T860 PolarHBondContact OD1-OG1 3.4Å
859P54.2Low58.1Low115 Ų11599 Ų9975%0.74757%0.569SS**THydrogen-bonded Turntrans-80.6-1.8-17433.4-37.1000114.7V861P859-V861 PolarHBondContact O-N 3.08Å
860T57.4Low59.5Low116 Ų11698.3 Ų98.371%0.71256%0.56SS**THydrogen-bonded Turntrans-79.8-16.8-163.8-45.40000114.5D858D858-T860 VanDerWaalsContact C-N 3.3Å; D858-T860 PolarHBondContact O-N 3.19Å; D858-T860 WeakPolarHBondContact OD1-CB 3.35Å; D858-T860 PolarHBondContact OD1-N 3.4Å; D858-T860 PolarHBondContact OD1-OG1 3.4Å
861V63.8Low60.6Low39 Ų3994 Ų9424%0.23653%0.529CS..  trans-116.8104.4-179.4-1750000110.9P859 L863 P895 E896 E899P859-V861 PolarHBondContact O-N 3.08Å; V861-L863 PolarHBondContact O-N 3.35Å; V861-P895 HydrophobicContact CG1-CB 4.19Å; V861-P895 HydrophobicContact CG2-CB 3.84Å; V861-E896 HydrophobicContact CG1-CG 4.41Å; V861-E899 HydrophobicContact CB-CB 4.43Å; V861-E899 HydrophobicContact CG1-CB 4.27Å
862K70.9Confident61.4Low193 Ų19393.2 Ų93.284%0.83951%0.51SS*.  trans-78.3114.8173.7-69.1-175179179.80110.6
863L77.3Confident62.8Low17 Ų1793.9 Ų93.99%0.08950%0.504CS..  trans-77.7146.9172.4-67.7-176.1000111V861 L865 Y885 E896 E899 L900V861-L863 PolarHBondContact O-N 3.35Å; L863-L865 VanDerWaalsContact C-N 3.3Å; L863-L865 WeakPolarHBondContact CB-O 3.48Å; L863-L865 PolarHBondContact O-N 3.39Å; L863-Y885 HydrophobicContact CB-CE2 4.09Å; L863-Y885 HydrophobicContact CD2-CE2 4.41Å; L863-E896 HydrophobicContact CD2-CB 4.19Å; L863-E896 HydrophobicContact CD2-CG 4.22Å; L863-E899 HydrophobicContact CD1-CG 4.26Å; L863-E899 HydrophobicContact CD2-CB 4.29Å; L863-E899 HydrophobicContact CD2-CG 4.41Å; L863-E899 HydrophobicContact CG-CG 4.32Å; L863-L900 HydrophobicContact CD1-CD2 4.04Å; L863-L900 HydrophobicContact CD1-CG 4.38Å; L863-L900 HydrophobicContact CD2-CD2 4.36Å; L863-L900 HydrophobicContact CD2-CG 3.97Å
864V75.8Confident64.2Low73 Ų7391.4 Ų91.444%0.44249%0.489SS..SBendtrans-71.7-26.4-179.6177.90000112.4Y885 M888 N889V864-Y885 HydrophobicContact CB-CE2 4.23Å; V864-Y885 PolarHBondContact N-OH 3.02Å; V864-M888 HydrophobicContact CG1-CB 4.03Å; V864-N889 HydrophobicContact CB-CB 4.39Å; V864-N889 HydrophobicContact CG2-CB 4.04Å
865L81.4Confident65Low58 Ų5885.9 Ų85.930%0.30447%0.471SS..SBendtrans-138143.9165.9-69176.7000108.4L863 F881 K884 Y885 M888L863-L865 VanDerWaalsContact C-N 3.3Å; L863-L865 WeakPolarHBondContact CB-O 3.48Å; L863-L865 PolarHBondContact O-N 3.39Å; L865-F881 HydrophobicContact CB-CE2 4.14Å; L865-F881 HydrophobicContact CB-CZ 4.12Å; L865-F881 WeakPolarHBondContact O-CZ 3.38Å; L865-K884 HydrophobicContact CD1-CB 4.26Å; L865-Y885 HydrophobicContact CB-CD2 3.99Å; L865-Y885 HydrophobicContact CB-CE2 4.41Å; L865-Y885 WeakPolarHBondContact O-CE2 3.41Å; L865-M888 HydrophobicContact CD1-CG 4.13Å; L865-M888 HydrophobicContact CD1-SD 3.96Å; L865-M888 HydrophobicContact CD2-SD 4.03Å; L865-M888 HydrophobicContact CG-SD 4.1Å
866E78.6Confident66.6Low100 Ų10083.6 Ų83.647%0.46746%0.461SS..PPolyproline II helixtrans-99.7128.4-178.9-77.3-67.8177.500111.7S868 F881 R903E866-S868 PolarHBondContact O-N 2.84Å; E866-F881 WeakPolarHBondContact O-CE2 3.33Å; E866-R903 IonicContact OE1-CZ 2.71Å; E866-R903 IonicContact OE1-NH1 2.7Å; E866-R903 PolarHBondContact OE1-NH1 3.42Å; E866-R903 IonicContact OE2-CZ 3.1Å; E866-R903 IonicContact OE2-NH1 3.34Å; E866-R903 PolarHBondContact OE2-NH1 3.23Å
867P79.2Confident68.1Low2 Ų281.8 Ų81.81%0.01344%0.443CS..PPolyproline II helixtrans-75.7121.3-178.328.2-32.4000112R872 F881 R903 L904P867-R872 HydrophobicContact CB-CG 4.43Å; P867-R872 PolarHBondContact O-NE 3.08Å; P867-R872 PolarHBondContact O-NH2 3.02Å; P867-F881 VanDerWaalsContact CA-CE2 3.48Å; P867-F881 HydrophobicContact CB-CD1 4.08Å; P867-F881 HydrophobicContact CB-CD2 4.27Å; P867-F881 HydrophobicContact CB-CE1 3.77Å; P867-F881 HydrophobicContact CB-CE2 3.98Å; P867-F881 HydrophobicContact CB-CG 4.32Å; P867-F881 HydrophobicContact CB-CZ 3.72Å; P867-F881 HydrophobicContact CG-CE1 4.31Å; P867-F881 HydrophobicContact CG-CZ 4.24Å; P867-R903 HydrophobicContact CG-CB 3.72Å; P867-L904 HydrophobicContact CB-CD2 3.65Å; P867-L904 HydrophobicContact CB-CG 4.38Å; P867-L904 HydrophobicContact CG-CD2 4.32Å
868S76.8Confident70.2Confident49 Ų4981.5 Ų81.534%0.34343%0.43SS..PPolyproline II helixtrans-64.5157.6177.3670000112.5E866 V870 E871 R872E866-S868 PolarHBondContact O-N 2.84Å; S868-V870 PolarHBondContact O-N 2.91Å; S868-V870 VanDerWaalsContact O-N 3.15Å; S868-E871 WeakPolarHBondContact CB-OE2 3.36Å; S868-E871 PolarHBondContact N-OE2 3.24Å; S868-E871 PolarHBondContact O-N 2.91Å; S868-E871 WeakPolarHBondContact OG-CB 3.38Å; S868-E871 WeakPolarHBondContact OG-CG 3.05Å; S868-E871 PolarHBondContact OG-N 3.13Å; S868-E871 PolarHBondContact OG-OE2 2.86Å; S868-R872 WeakPolarHBondContact O-CG 3.45Å; S868-R872 PolarHBondContact O-N 3.18Å
869A67.2Low72Confident61 Ų6182.3 Ų82.350%0.50443%0.426SS..THydrogen-bonded Turntrans-61.6-22.1178.300000113.6R873A869-R873 WeakPolarHBondContact O-CG 3.26Å
870V66.8Low73.4Confident85 Ų8582 Ų8252%0.51542%0.415SS..THydrogen-bonded Turntrans-74.8-53.4173.5177.10000110S868 R872 R873 E877S868-V870 PolarHBondContact O-N 2.91Å; S868-V870 VanDerWaalsContact O-N 3.15Å; V870-R872 PolarHBondContact O-N 3.46Å; V870-R873 PolarHBondContact O-N 3.21Å; V870-E877 WeakPolarHBondContact CG1-OE2 3.19Å
871E69.1Low74.9Confident30 Ų3076.7 Ų76.714%0.1438%0.382CS..THydrogen-bonded Turntrans-62.5-14.3179.8-70.6164.4131.600114S868 E877 R878 F881 K884S868-E871 WeakPolarHBondContact CB-OE2 3.36Å; S868-E871 PolarHBondContact N-OE2 3.24Å; S868-E871 PolarHBondContact O-N 2.91Å; S868-E871 WeakPolarHBondContact OG-CB 3.38Å; S868-E871 WeakPolarHBondContact OG-CG 3.05Å; S868-E871 PolarHBondContact OG-N 3.13Å; S868-E871 PolarHBondContact OG-OE2 2.86Å; E871-E877 HydrophobicContact CG-CB 4.35Å; E871-R878 WeakPolarHBondContact O-CA 3.43Å; E871-R878 WeakPolarHBondContact O-CG 3.13Å; E871-R878 PolarHBondContact O-N 3.39Å; E871-F881 HydrophobicContact CB-CB 4.08Å; E871-F881 HydrophobicContact CG-CB 4.21Å; E871-K884 IonicContact OE1-NZ 3.21Å; E871-K884 PolarHBondContact OE1-NZ 2.69Å
872R67.8Low76Confident111 Ų11175.3 Ų75.342%0.41937%0.373SS..THydrogen-bonded Turntrans-80.8-20.7169.8-63.9178-146.1173.13.1113.8P867 S868 V870 R878 R903P867-R872 HydrophobicContact CB-CG 4.43Å; P867-R872 PolarHBondContact O-NE 3.08Å; P867-R872 PolarHBondContact O-NH2 3.02Å; S868-R872 WeakPolarHBondContact O-CG 3.45Å; S868-R872 PolarHBondContact O-N 3.18Å; V870-R872 PolarHBondContact O-N 3.46Å; R872-R878 VanDerWaalsContact O-CZ 3.25Å; R872-R878 PolarHBondContact O-NE 3.35Å; R872-R878 PolarHBondContact O-NH2 3.48Å; R872-R903 WeakPolarHBondContact CD-O 3.47Å; R872-R903 VanDerWaalsContact CG-O 3.31Å; R872-R903 WeakPolarHBondContact CG-O 3.36Å
873R60.8Low76.6Confident201 Ų20168 Ų6876%0.75835%0.346SS*.THydrogen-bonded Turntrans-89.4-52.8-173.6-69.6177.2-176.4-155.6-1.1113.1A869 V870 R878A869-R873 WeakPolarHBondContact O-CG 3.26Å; V870-R873 PolarHBondContact O-N 3.21Å; R873-R878 PolarHBondContact O-NH2 2.82Å
874C74.2Confident77Confident53 Ų5371 Ų7136%0.35836%0.358SS..  trans-89.1137.3-176.3-174.40000113.1D876 E877 R878C874-D876 PolarHBondContact O-N 3.09Å; C874-E877 HydrophobicContact CB-CB 3.97Å; C874-E877 HydrophobicContact CB-CG 3.75Å; C874-E877 WeakPolarHBondContact CB-OE2 3.48Å; C874-E877 PolarHBondContact O-N 2.9Å; C874-R878 WeakPolarHBondContact O-CG 3.26Å; C874-R878 PolarHBondContact O-N 2.88Å
875S70.1Confident77.5Confident73 Ų7367.5 Ų67.551%0.5134%0.337SS..Hα-helixtrans-63.6-36.6178.3-174.30000113.5R879S875-R879 WeakPolarHBondContact O-CB 3.4Å; S875-R879 PolarHBondContact O-N 3Å; S875-R879 VanDerWaalsContact O-N 3.11Å
876D77.8Confident77.7Confident96 Ų9665 Ų6551%0.51332%0.324SS..Hα-helixtrans-68.9-37.4176.1-73.3-36.7000111.7C874 R879 E880C874-D876 PolarHBondContact O-N 3.09Å; D876-R879 PolarHBondContact O-N 3.31Å; D876-R879 IonicContact OD1-CZ 3.18Å; D876-R879 IonicContact OD1-NH1 2.76Å; D876-R879 PolarHBondContact OD1-NH1 3.28Å; D876-R879 IonicContact OD1-NH2 3.16Å; D876-R879 PolarHBondContact OD1-NH2 3.18Å; D876-E880 PolarHBondContact O-N 2.73Å
877E77.9Confident77.9Confident76 Ų7665.4 Ų65.436%0.35533%0.33SS..Hα-helixtrans-73.5-40.5177.7-61175.9147.200111.9V870 E871 C874 R879 E880 F881V870-E877 WeakPolarHBondContact CG1-OE2 3.19Å; E871-E877 HydrophobicContact CG-CB 4.35Å; C874-E877 HydrophobicContact CB-CB 3.97Å; C874-E877 HydrophobicContact CB-CG 3.75Å; C874-E877 WeakPolarHBondContact CB-OE2 3.48Å; C874-E877 PolarHBondContact O-N 2.9Å; E877-R879 VanDerWaalsContact C-N 3.26Å; E877-R879 PolarHBondContact O-N 3.07Å; E877-E880 CarbonylContact O-C 3.51Å; E877-E880 WeakPolarHBondContact O-CA 3.47Å; E877-E880 PolarHBondContact O-N 3.29Å; E877-F881 PolarHBondContact O-N 2.89Å
878R82.9Confident77.9Confident66 Ų6671.3 Ų71.325%0.24936%0.358CS..Hα-helixtrans-51.8-48.4167.9-72.5175.4-165.7157.16110.2E871 R872 R873 C874 E880 F881 I882 L904E871-R878 WeakPolarHBondContact O-CA 3.43Å; E871-R878 WeakPolarHBondContact O-CG 3.13Å; E871-R878 PolarHBondContact O-N 3.39Å; R872-R878 VanDerWaalsContact O-CZ 3.25Å; R872-R878 PolarHBondContact O-NE 3.35Å; R872-R878 PolarHBondContact O-NH2 3.48Å; R873-R878 PolarHBondContact O-NH2 2.82Å; C874-R878 WeakPolarHBondContact O-CG 3.26Å; C874-R878 PolarHBondContact O-N 2.88Å; R878-E880 VanDerWaalsContact C-N 3.32Å; R878-E880 PolarHBondContact O-N 2.6Å; R878-F881 PolarHBondContact O-N 2.8Å; R878-I882 WeakPolarHBondContact O-CB 3.44Å; R878-I882 WeakPolarHBondContact O-CD1 3.31Å; R878-I882 WeakPolarHBondContact O-CG1 3.46Å; R878-I882 PolarHBondContact O-N 2.97Å; R878-L904 WeakPolarHBondContact CD-O 3.41Å; R878-L904 PolarHBondContact NE-O 3.22Å
879R82.8Confident78Confident114 Ų11470.4 Ų70.443%0.4335%0.35SS..Hα-helixtrans-65.6-32.9178.9-169.8-178.864.9-116.1-4.6112.5S875 D876 E877 S883S875-R879 WeakPolarHBondContact O-CB 3.4Å; S875-R879 PolarHBondContact O-N 3Å; S875-R879 VanDerWaalsContact O-N 3.11Å; D876-R879 PolarHBondContact O-N 3.31Å; D876-R879 IonicContact OD1-CZ 3.18Å; D876-R879 IonicContact OD1-NH1 2.76Å; D876-R879 PolarHBondContact OD1-NH1 3.28Å; D876-R879 IonicContact OD1-NH2 3.16Å; D876-R879 PolarHBondContact OD1-NH2 3.18Å; E877-R879 VanDerWaalsContact C-N 3.26Å; E877-R879 PolarHBondContact O-N 3.07Å; R879-S883 VanDerWaalsContact O-CB 3.27Å; R879-S883 WeakPolarHBondContact O-CB 3.44Å; R879-S883 PolarHBondContact O-N 2.92Å
880E83.5Confident78.4Confident110 Ų11068.3 Ų68.351%0.51433%0.331SS..Hα-helixtrans-71.7-40.8172.8-162-175.610900112.3D876 E877 R878 S883 K884D876-E880 PolarHBondContact O-N 2.73Å; E877-E880 CarbonylContact O-C 3.51Å; E877-E880 WeakPolarHBondContact O-CA 3.47Å; E877-E880 PolarHBondContact O-N 3.29Å; R878-E880 VanDerWaalsContact C-N 3.32Å; R878-E880 PolarHBondContact O-N 2.6Å; E880-S883 CarbonylContact O-C 3.47Å; E880-S883 WeakPolarHBondContact O-CA 3.44Å; E880-S883 WeakPolarHBondContact O-CB 3.49Å; E880-S883 PolarHBondContact O-N 3.02Å; E880-S883 VanDerWaalsContact O-N 3.09Å; E880-K884 WeakPolarHBondContact O-CG 3.41Å; E880-K884 PolarHBondContact O-N 2.74Å; E880-K884 WeakPolarHBondContact OE1-CE 3.37Å; E880-K884 IonicContact OE1-NZ 3.58Å; E880-K884 PolarHBondContact OE1-NZ 2.78Å
881F88Confident79Confident4 Ų468.7 Ų68.72%0.01832%0.324CS..Hα-helixtrans-63.5-47.8174.4179.3-89.5000111.9L865 E866 P867 E871 E877 R878 S883 K884 Y885 L900 L904L865-F881 HydrophobicContact CB-CE2 4.14Å; L865-F881 HydrophobicContact CB-CZ 4.12Å; L865-F881 WeakPolarHBondContact O-CZ 3.38Å; E866-F881 WeakPolarHBondContact O-CE2 3.33Å; P867-F881 VanDerWaalsContact CA-CE2 3.48Å; P867-F881 HydrophobicContact CB-CD1 4.08Å; P867-F881 HydrophobicContact CB-CD2 4.27Å; P867-F881 HydrophobicContact CB-CE1 3.77Å; P867-F881 HydrophobicContact CB-CE2 3.98Å; P867-F881 HydrophobicContact CB-CG 4.32Å; P867-F881 HydrophobicContact CB-CZ 3.72Å; P867-F881 HydrophobicContact CG-CE1 4.31Å; P867-F881 HydrophobicContact CG-CZ 4.24Å; E871-F881 HydrophobicContact CB-CB 4.08Å; E871-F881 HydrophobicContact CG-CB 4.21Å; E877-F881 PolarHBondContact O-N 2.89Å; R878-F881 PolarHBondContact O-N 2.8Å; F881-S883 PolarHBondContact O-N 2.84Å; F881-K884 CarbonylContact O-C 3.52Å; F881-K884 WeakPolarHBondContact O-CA 3.37Å; F881-K884 WeakPolarHBondContact O-CB 3.34Å; F881-K884 PolarHBondContact O-N 2.94Å; F881-Y885 HydrophobicContact CE1-CD2 4.14Å; F881-Y885 HydrophobicContact CZ-CD2 4.09Å; F881-Y885 PolarHBondContact O-N 3.44Å; F881-L900 HydrophobicContact CE1-CD2 3.93Å; F881-L904 HydrophobicContact CD1-CD1 3.79Å; F881-L904 HydrophobicContact CD1-CD2 3.77Å; F881-L904 HydrophobicContact CD1-CG 4.33Å; F881-L904 HydrophobicContact CE1-CD1 4.07Å; F881-L904 HydrophobicContact CE1-CD2 4.31Å; F881-L904 HydrophobicContact CG-CD2 4.4Å
882I86.5Confident79.5Confident9 Ų968.2 Ų68.25%0.04633%0.325CS..Hα-helixtrans-53.9-36.9171-66.7162.5000110.2R878 F886 L904 I906 L911 Q914 F915R878-I882 WeakPolarHBondContact O-CB 3.44Å; R878-I882 WeakPolarHBondContact O-CD1 3.31Å; R878-I882 WeakPolarHBondContact O-CG1 3.46Å; R878-I882 PolarHBondContact O-N 2.97Å; I882-F886 WeakPolarHBondContact O-CB 3.46Å; I882-F886 PolarHBondContact O-N 2.87Å; I882-F886 VanDerWaalsContact O-N 3.14Å; I882-L904 HydrophobicContact CD1-CD1 4.46Å; I882-L904 HydrophobicContact CG1-CD1 3.81Å; I882-I906 HydrophobicContact CD1-CD1 3.49Å; I882-I906 VanDerWaalsContact CD1-CD1 3.49Å; I882-I906 HydrophobicContact CG1-CD1 4Å; I882-L911 HydrophobicContact CG1-CD1 4.26Å; I882-L911 HydrophobicContact CG2-CD1 3.88Å; I882-Q914 HydrophobicContact CG2-CB 3.82Å; I882-Q914 HydrophobicContact CG2-CG 4.36Å; I882-F915 HydrophobicContact CG2-CD1 4.05Å; I882-F915 HydrophobicContact CG2-CE1 3.89Å
883S84.8Confident80.1Confident41 Ų4166.3 Ų66.329%0.28733%0.325SS..Hα-helixtrans-68.4-43.2174.3175.10000112.7R879 E880 F881 N887 K918R879-S883 VanDerWaalsContact O-CB 3.27Å; R879-S883 WeakPolarHBondContact O-CB 3.44Å; R879-S883 PolarHBondContact O-N 2.92Å; E880-S883 CarbonylContact O-C 3.47Å; E880-S883 WeakPolarHBondContact O-CA 3.44Å; E880-S883 WeakPolarHBondContact O-CB 3.49Å; E880-S883 PolarHBondContact O-N 3.02Å; E880-S883 VanDerWaalsContact O-N 3.09Å; F881-S883 PolarHBondContact O-N 2.84Å; S883-N887 PolarHBondContact O-N 2.64Å; S883-N887 PolarHBondContact O-ND2 2.97Å; S883-N887 PolarHBondContact O-OD1 3.32Å; S883-K918 VanDerWaalsContact C-NZ 3.34Å; S883-K918 VanDerWaalsContact CA-NZ 3.26Å; S883-K918 PolarHBondContact O-NZ 2.91Å; S883-K918 WeakPolarHBondContact OG-CE 3.46Å; S883-K918 PolarHBondContact OG-NZ 2.89Å
884K85.4Confident80.9Confident78 Ų7865 Ų6534%0.33933%0.326SS..Hα-helixtrans-62.7-50.9175-68.9163.2-174.2155.90111L865 E871 E880 F881 F886 N887L865-K884 HydrophobicContact CD1-CB 4.26Å; E871-K884 IonicContact OE1-NZ 3.21Å; E871-K884 PolarHBondContact OE1-NZ 2.69Å; E880-K884 WeakPolarHBondContact O-CG 3.41Å; E880-K884 PolarHBondContact O-N 2.74Å; E880-K884 WeakPolarHBondContact OE1-CE 3.37Å; E880-K884 IonicContact OE1-NZ 3.58Å; E880-K884 PolarHBondContact OE1-NZ 2.78Å; F881-K884 CarbonylContact O-C 3.52Å; F881-K884 WeakPolarHBondContact O-CA 3.37Å; F881-K884 WeakPolarHBondContact O-CB 3.34Å; F881-K884 PolarHBondContact O-N 2.94Å; K884-F886 PolarHBondContact O-N 2.97Å; K884-N887 WeakPolarHBondContact O-CB 3.33Å; K884-N887 PolarHBondContact O-N 3.18Å
885Y86.3Confident81.3Confident0 Ų065.5 Ų65.50%033%0.328CS..Hα-helixtrans-54.9-50179.1-160.9-76000111.8L863 V864 L865 F881 N887 M888 N889 A892 E896 L900 F915L863-Y885 HydrophobicContact CB-CE2 4.09Å; L863-Y885 HydrophobicContact CD2-CE2 4.41Å; V864-Y885 HydrophobicContact CB-CE2 4.23Å; V864-Y885 PolarHBondContact N-OH 3.02Å; L865-Y885 HydrophobicContact CB-CD2 3.99Å; L865-Y885 HydrophobicContact CB-CE2 4.41Å; L865-Y885 WeakPolarHBondContact O-CE2 3.41Å; F881-Y885 HydrophobicContact CE1-CD2 4.14Å; F881-Y885 HydrophobicContact CZ-CD2 4.09Å; F881-Y885 PolarHBondContact O-N 3.44Å; Y885-N887 PolarHBondContact O-N 3.31Å; Y885-N887 VanDerWaalsContact O-N 3.14Å; Y885-M888 PolarHBondContact O-N 2.88Å; Y885-N889 HydrophobicContact CD1-CB 4.4Å; Y885-N889 HydrophobicContact CE1-CB 3.85Å; Y885-N889 PolarHBondContact O-N 2.9Å; Y885-A892 HydrophobicContact CE1-CB 4.42Å; Y885-E896 PolarHBondContact OH-OE1 3.11Å; Y885-L900 HydrophobicContact CD1-CD1 3.91Å; Y885-L900 HydrophobicContact CD2-CD1 4.35Å; Y885-L900 HydrophobicContact CD2-CD2 3.76Å; Y885-L900 HydrophobicContact CE1-CD1 3.75Å; Y885-L900 HydrophobicContact CE2-CD1 4.22Å; Y885-L900 HydrophobicContact CE2-CD2 3.85Å; Y885-L900 HydrophobicContact CE2-CG 4.41Å; Y885-L900 HydrophobicContact CG-CD1 4.22Å; Y885-L900 HydrophobicContact CG-CD2 4.23Å; Y885-F915 HydrophobicContact CD1-CZ 4.16Å
886F85.8Confident81.8Confident6 Ų662.8 Ų62.83%0.02631%0.307CS..Hα-helixtrans-56.6-31.7177.7-178.5-85.7000113.4Y2 I882 K884 M888 P890 F915 K918 R919Y2-F886 HydrophobicContact CE2-CE1 4.2Å; Y2-F886 HydrophobicContact CE2-CE2 4.5Å; Y2-F886 AromaticContact CE2-CZ 3.71Å; Y2-F886 HydrophobicContact CE2-CZ 3.71Å; I882-F886 WeakPolarHBondContact O-CB 3.46Å; I882-F886 PolarHBondContact O-N 2.87Å; I882-F886 VanDerWaalsContact O-N 3.14Å; K884-F886 PolarHBondContact O-N 2.97Å; F886-M888 PolarHBondContact O-N 3.37Å; F886-P890 HydrophobicContact CD1-CB 4.25Å; F886-P890 HydrophobicContact CD2-CB 3.91Å; F886-P890 HydrophobicContact CE1-CB 4.01Å; F886-P890 HydrophobicContact CE2-CB 3.62Å; F886-P890 HydrophobicContact CG-CB 4.23Å; F886-P890 HydrophobicContact CZ-CB 3.7Å; F886-P890 WeakPolarHBondContact O-CA 3.09Å; F886-P890 VanDerWaalsContact O-CB 3.29Å; F886-P890 WeakPolarHBondContact O-CB 3.49Å; F886-F915 HydrophobicContact CB-CD1 4.46Å; F886-F915 HydrophobicContact CB-CE1 4.01Å; F886-F915 HydrophobicContact CB-CZ 4.14Å; F886-F915 HydrophobicContact CD2-CB 4.25Å; F886-F915 AromaticContact CD2-CD1 3.94Å; F886-F915 HydrophobicContact CD2-CD1 3.94Å; F886-F915 AromaticContact CD2-CD2 3.7Å; F886-F915 HydrophobicContact CD2-CD2 3.7Å; F886-F915 HydrophobicContact CD2-CE1 4.15Å; F886-F915 AromaticContact CD2-CE2 3.93Å; F886-F915 HydrophobicContact CD2-CE2 3.93Å; F886-F915 AromaticContact CD2-CG 3.7Å; F886-F915 HydrophobicContact CD2-CG 3.7Å; F886-F915 HydrophobicContact CD2-CZ 4.16Å; F886-F915 HydrophobicContact CE2-CB 4.37Å; F886-F915 HydrophobicContact CE2-CD2 4.18Å; F886-F915 HydrophobicContact CE2-CG 4.24Å; F886-K918 HydrophobicContact CB-CD 3.83Å; F886-K918 HydrophobicContact CD1-CB 3.99Å; F886-K918 HydrophobicContact CD1-CD 3.3Å; F886-K918 HydrophobicContact CD1-CG 4.3Å; F886-K918 HydrophobicContact CD2-CB 4.22Å; F886-K918 HydrophobicContact CD2-CD 4.27Å; F886-K918 HydrophobicContact CE1-CB 3.75Å; F886-K918 HydrophobicContact CE1-CD 3.89Å; F886-K918 HydrophobicContact CE1-CG 4.47Å; F886-K918 HydrophobicContact CE2-CB 4.01Å; F886-K918 HydrophobicContact CG-CB 4.2Å; F886-K918 HydrophobicContact CG-CD 3.51Å; F886-K918 HydrophobicContact CG-CG 4.5Å; F886-K918 HydrophobicContact CZ-CB 3.75Å; F886-R919 HydrophobicContact CE2-CG 3.64Å; F886-R919 HydrophobicContact CZ-CG 3.61Å
887N82.2Confident82.1Confident109 Ų10960 Ų6058%0.58329%0.293SS*.Hα-helixtrans-73.3-17.5179.5-63.1-12.6000112.4S883 K884 Y885 K918S883-N887 PolarHBondContact O-N 2.64Å; S883-N887 PolarHBondContact O-ND2 2.97Å; S883-N887 PolarHBondContact O-OD1 3.32Å; K884-N887 WeakPolarHBondContact O-CB 3.33Å; K884-N887 PolarHBondContact O-N 3.18Å; Y885-N887 PolarHBondContact O-N 3.31Å; Y885-N887 VanDerWaalsContact O-N 3.14Å; N887-K918 PolarHBondContact OD1-NZ 3.49Å
888M78.9Confident82.3Confident125 Ų12560.7 Ų60.762%0.61630%0.297SS*.Hα-helixtrans-103.7-53.9178.2-59.9-14671.200112.3V864 L865 Y885 F886V864-M888 HydrophobicContact CG1-CB 4.03Å; L865-M888 HydrophobicContact CD1-CG 4.13Å; L865-M888 HydrophobicContact CD1-SD 3.96Å; L865-M888 HydrophobicContact CD2-SD 4.03Å; L865-M888 HydrophobicContact CG-SD 4.1Å; Y885-M888 PolarHBondContact O-N 2.88Å; F886-M888 PolarHBondContact O-N 3.37Å
889N79.4Confident82.4Confident31 Ų3158.3 Ų58.317%0.16629%0.289CS..  trans-119.897.3165.9-173.76.8000111.1V864 Y885 Y891 A892 E896V864-N889 HydrophobicContact CB-CB 4.39Å; V864-N889 HydrophobicContact CG2-CB 4.04Å; Y885-N889 HydrophobicContact CD1-CB 4.4Å; Y885-N889 HydrophobicContact CE1-CB 3.85Å; Y885-N889 PolarHBondContact O-N 2.9Å; N889-Y891 VanDerWaalsContact C-N 3.29Å; N889-Y891 WeakPolarHBondContact OD1-CA 3.38Å; N889-Y891 PolarHBondContact OD1-N 3.07Å; N889-Y891 PolarHBondContact OD1-O 2.71Å; N889-A892 PolarHBondContact OD1-N 3.43Å; N889-E896 VanDerWaalsContact ND2-CD 3.34Å; N889-E896 PolarHBondContact ND2-OE1 3.05Å; N889-E896 PolarHBondContact ND2-OE2 3.28Å; N889-E896 VanDerWaalsContact ND2-OE2 3.15Å
890P75.9Confident82.4Confident16 Ų1653 Ų5310%0.10427%0.269CS..SBendtrans-79.6-10.2175.730.8-34.2000114.2Y2 F886Y2-P890 HydrophobicContact CD2-CB 4.14Å; Y2-P890 HydrophobicContact CD2-CG 4.04Å; Y2-P890 HydrophobicContact CE2-CB 3.3Å; Y2-P890 HydrophobicContact CE2-CG 3.6Å; F886-P890 HydrophobicContact CD1-CB 4.25Å; F886-P890 HydrophobicContact CD2-CB 3.91Å; F886-P890 HydrophobicContact CE1-CB 4.01Å; F886-P890 HydrophobicContact CE2-CB 3.62Å; F886-P890 HydrophobicContact CG-CB 4.23Å; F886-P890 HydrophobicContact CZ-CB 3.7Å; F886-P890 WeakPolarHBondContact O-CA 3.09Å; F886-P890 VanDerWaalsContact O-CB 3.29Å; F886-P890 WeakPolarHBondContact O-CB 3.49Å
891Y78.1Confident82.6Confident94 Ų9448.3 Ų48.337%0.36925%0.248SC..SBendtrans-119.953.3-178.8-71.6-75000109.6Y2 N889 T893Y2-Y891 AromaticContact CD1-CE2 3.97Å; Y2-Y891 HydrophobicContact CD1-CE2 3.97Å; Y2-Y891 HydrophobicContact CE1-CD2 4.18Å; Y2-Y891 HydrophobicContact CE1-CE1 4.22Å; Y2-Y891 AromaticContact CE1-CE2 3.31Å; Y2-Y891 HydrophobicContact CE1-CE2 3.31Å; Y2-Y891 AromaticContact CE1-CZ 3.38Å; Y2-Y891 WeakPolarHBondContact CE1-OH 3.46Å; Y2-Y891 AromaticContact CZ-CE2 3.78Å; Y2-Y891 AromaticContact CZ-CZ 3.97Å; N889-Y891 VanDerWaalsContact C-N 3.29Å; N889-Y891 WeakPolarHBondContact OD1-CA 3.38Å; N889-Y891 PolarHBondContact OD1-N 3.07Å; N889-Y891 PolarHBondContact OD1-O 2.71Å; Y891-T893 PolarHBondContact O-N 3.01Å
892A79.5Confident82.4Confident19 Ų1953.2 Ų53.216%0.15727%0.266CS..  trans-47.9127.7172.400000110.4Y885 N889 E896 T897 L900 F915Y885-A892 HydrophobicContact CE1-CB 4.42Å; N889-A892 PolarHBondContact OD1-N 3.43Å; A892-E896 HydrophobicContact CB-CB 4.02Å; A892-T897 PolarHBondContact O-OG1 2.9Å; A892-L900 HydrophobicContact CB-CD1 4.37Å; A892-F915 HydrophobicContact CB-CE2 3.96Å
893T80.9Confident82.2Confident71 Ų7154.6 Ų54.644%0.43627%0.271SS..  trans-63.216817557.20000110.9Y891 E896 T897Y891-T893 PolarHBondContact O-N 3.01Å; T893-E896 WeakPolarHBondContact CB-OE2 3.39Å; T893-E896 WeakPolarHBondContact CG2-OE2 3.14Å; T893-E896 PolarHBondContact N-OE2 3.32Å; T893-E896 PolarHBondContact O-N 3.17Å; T893-E896 WeakPolarHBondContact OG1-CG 3.31Å; T893-E896 PolarHBondContact OG1-N 2.97Å; T893-E896 PolarHBondContact OG1-OE2 3.07Å; T893-T897 WeakPolarHBondContact O-CB 3.16Å; T893-T897 PolarHBondContact O-N 2.97Å; T893-T897 PolarHBondContact O-OG1 3.35Å
894K78.8Confident82.1Confident175 Ų17552.7 Ų52.776%0.76126%0.257SS*.Hα-helixtrans-52-53.1174.6-68-177.2180179.10112.5T897 E898K894-T897 WeakPolarHBondContact O-CB 3.5Å; K894-T897 PolarHBondContact O-N 3.4Å; K894-E898 PolarHBondContact O-N 2.96Å
895P80.7Confident82Confident62 Ų6253.3 Ų53.340%0.40327%0.272SS..Hα-helixtrans-63.7-40.5177.622.7-33.9000113.8V861 T897 E898 E899V861-P895 HydrophobicContact CG1-CB 4.19Å; V861-P895 HydrophobicContact CG2-CB 3.84Å; P895-T897 VanDerWaalsContact C-N 3.32Å; P895-T897 PolarHBondContact O-N 2.97Å; P895-E898 PolarHBondContact O-N 3.31Å; P895-E899 WeakPolarHBondContact O-CB 3.31Å; P895-E899 PolarHBondContact O-N 3.2Å
896E81.8Confident81.9Confident16 Ų1654 Ų548%0.07528%0.275CS..Hα-helixtrans-60.8-41.2173.4-76.2172.690.300112.1V861 L863 Y885 N889 A892 T893 E898 E899 L900V861-E896 HydrophobicContact CG1-CG 4.41Å; L863-E896 HydrophobicContact CD2-CB 4.19Å; L863-E896 HydrophobicContact CD2-CG 4.22Å; Y885-E896 PolarHBondContact OH-OE1 3.11Å; N889-E896 VanDerWaalsContact ND2-CD 3.34Å; N889-E896 PolarHBondContact ND2-OE1 3.05Å; N889-E896 PolarHBondContact ND2-OE2 3.28Å; N889-E896 VanDerWaalsContact ND2-OE2 3.15Å; A892-E896 HydrophobicContact CB-CB 4.02Å; T893-E896 WeakPolarHBondContact CB-OE2 3.39Å; T893-E896 WeakPolarHBondContact CG2-OE2 3.14Å; T893-E896 PolarHBondContact N-OE2 3.32Å; T893-E896 PolarHBondContact O-N 3.17Å; T893-E896 WeakPolarHBondContact OG1-CG 3.31Å; T893-E896 PolarHBondContact OG1-N 2.97Å; T893-E896 PolarHBondContact OG1-OE2 3.07Å; E896-E898 VanDerWaalsContact C-N 3.3Å; E896-E898 PolarHBondContact O-N 3.26Å; E896-E899 PolarHBondContact O-N 3.03Å; E896-L900 VanDerWaalsContact O-CB 3.25Å; E896-L900 WeakPolarHBondContact O-CB 3.41Å; E896-L900 WeakPolarHBondContact O-CG 3.4Å; E896-L900 PolarHBondContact O-N 2.92Å
897T83.8Confident82Confident37 Ų3757.8 Ų57.823%0.22730%0.299CS..Hα-helixtrans-64.2-39179.2-570000110.7A892 T893 K894 P895 C901 L911A892-T897 PolarHBondContact O-OG1 2.9Å; T893-T897 WeakPolarHBondContact O-CB 3.16Å; T893-T897 PolarHBondContact O-N 2.97Å; T893-T897 PolarHBondContact O-OG1 3.35Å; K894-T897 WeakPolarHBondContact O-CB 3.5Å; K894-T897 PolarHBondContact O-N 3.4Å; P895-T897 VanDerWaalsContact C-N 3.32Å; P895-T897 PolarHBondContact O-N 2.97Å; T897-C901 WeakPolarHBondContact O-CB 3.22Å; T897-C901 PolarHBondContact O-N 2.82Å; T897-C901 PolarHBondContact O-SG 3.22Å; T897-L911 HydrophobicContact CG2-CD2 3.9Å
898E82.7Confident82.2Confident91 Ų9158.2 Ų58.243%0.42530%0.296SS..Hα-helixtrans-68.2-44.7176.3-83.5157.3176.900112.3K894 P895 E896 C901 R902 K908K894-E898 PolarHBondContact O-N 2.96Å; P895-E898 PolarHBondContact O-N 3.31Å; E896-E898 VanDerWaalsContact C-N 3.3Å; E896-E898 PolarHBondContact O-N 3.26Å; E898-C901 WeakPolarHBondContact O-CB 3.37Å; E898-C901 PolarHBondContact O-N 2.88Å; E898-R902 PolarHBondContact O-N 2.84Å; E898-K908 HydrophobicContact CG-CD 4.46Å; E898-K908 VanDerWaalsContact CG-NZ 3.35Å; E898-K908 IonicContact OE1-NZ 2.73Å; E898-K908 PolarHBondContact OE1-NZ 3.32Å
899E83.8Confident82.5Confident17 Ų1756 Ų568%0.07930%0.297CS..Hα-helixtrans-73-32.1179.4-172.662.2178.600112.8V861 L863 P895 E896 R902 R903V861-E899 HydrophobicContact CB-CB 4.43Å; V861-E899 HydrophobicContact CG1-CB 4.27Å; L863-E899 HydrophobicContact CD1-CG 4.26Å; L863-E899 HydrophobicContact CD2-CB 4.29Å; L863-E899 HydrophobicContact CD2-CG 4.41Å; L863-E899 HydrophobicContact CG-CG 4.32Å; P895-E899 WeakPolarHBondContact O-CB 3.31Å; P895-E899 PolarHBondContact O-N 3.2Å; E896-E899 PolarHBondContact O-N 3.03Å; E899-R902 PolarHBondContact O-N 3.26Å; E899-R902 IonicContact OE1-CZ 3.81Å; E899-R902 IonicContact OE1-NE 3.73Å; E899-R902 IonicContact OE1-NH2 2.96Å; E899-R902 PolarHBondContact OE1-NH2 3.43Å; E899-R902 IonicContact OE2-CZ 3.22Å; E899-R902 IonicContact OE2-NE 2.76Å; E899-R902 PolarHBondContact OE2-NE 2.65Å; E899-R902 IonicContact OE2-NH2 2.73Å; E899-R902 PolarHBondContact OE2-NH2 2.98Å; E899-R903 HydrophobicContact CG-CG 4.41Å; E899-R903 WeakPolarHBondContact O-CB 3.43Å; E899-R903 WeakPolarHBondContact O-CG 3.37Å; E899-R903 PolarHBondContact O-N 3.06Å; E899-R903 IonicContact OE1-CZ 3.83Å; E899-R903 IonicContact OE1-NE 2.67Å; E899-R903 PolarHBondContact OE1-NE 2.71Å; E899-R903 IonicContact OE1-NH2 2.75Å; E899-R903 PolarHBondContact OE1-NH2 3.02Å
900L84.4Confident82.7Confident2 Ų258.7 Ų58.71%0.0131%0.309CS..Hα-helixtrans-63.3-45.3168.1-77.9168.6000111.8L863 F881 Y885 A892 E896 R902 L904 L911L863-L900 HydrophobicContact CD1-CD2 4.04Å; L863-L900 HydrophobicContact CD1-CG 4.38Å; L863-L900 HydrophobicContact CD2-CD2 4.36Å; L863-L900 HydrophobicContact CD2-CG 3.97Å; F881-L900 HydrophobicContact CE1-CD2 3.93Å; Y885-L900 HydrophobicContact CD1-CD1 3.91Å; Y885-L900 HydrophobicContact CD2-CD1 4.35Å; Y885-L900 HydrophobicContact CD2-CD2 3.76Å; Y885-L900 HydrophobicContact CE1-CD1 3.75Å; Y885-L900 HydrophobicContact CE2-CD1 4.22Å; Y885-L900 HydrophobicContact CE2-CD2 3.85Å; Y885-L900 HydrophobicContact CE2-CG 4.41Å; Y885-L900 HydrophobicContact CG-CD1 4.22Å; Y885-L900 HydrophobicContact CG-CD2 4.23Å; A892-L900 HydrophobicContact CB-CD1 4.37Å; E896-L900 VanDerWaalsContact O-CB 3.25Å; E896-L900 WeakPolarHBondContact O-CB 3.41Å; E896-L900 WeakPolarHBondContact O-CG 3.4Å; E896-L900 PolarHBondContact O-N 2.92Å; L900-R902 VanDerWaalsContact C-N 3.3Å; L900-R902 PolarHBondContact O-N 2.85Å; L900-L904 HydrophobicContact CD2-CD1 4.19Å; L900-L904 VanDerWaalsContact O-CB 3.28Å; L900-L904 WeakPolarHBondContact O-CB 3.32Å; L900-L904 WeakPolarHBondContact O-CG 3.48Å; L900-L904 PolarHBondContact O-N 2.89Å; L900-L911 HydrophobicContact CB-CD2 3.71Å; L900-L911 HydrophobicContact CD1-CD2 4.35Å
901C86.6Confident83.3Confident12 Ų1258.1 Ų58.18%0.08131%0.305CS..Hα-helixtrans-58.5-42.8174.3-85.20000111.9T897 E898 S905 I906 T907 K908T897-C901 WeakPolarHBondContact O-CB 3.22Å; T897-C901 PolarHBondContact O-N 2.82Å; T897-C901 PolarHBondContact O-SG 3.22Å; E898-C901 WeakPolarHBondContact O-CB 3.37Å; E898-C901 PolarHBondContact O-N 2.88Å; C901-S905 PolarHBondContact O-N 3.07Å; C901-S905 VanDerWaalsContact O-N 3.15Å; C901-I906 VanDerWaalsContact CB-O 3.3Å; C901-I906 WeakPolarHBondContact CB-O 3.41Å; C901-I906 PolarHBondContact O-N 2.99Å; C901-I906 VanDerWaalsContact O-N 3.15Å; C901-I906 PolarHBondContact SG-O 3.12Å; C901-T907 VanDerWaalsContact SG-C 3.59Å; C901-K908 HydrophobicContact CB-CG 4.49Å; C901-K908 VanDerWaalsContact SG-CA 3.51Å; C901-K908 PolarHBondContact SG-N 2.91Å
902R83.7Confident83.6Confident106 Ų10655.8 Ų55.840%0.431%0.305SS..Hα-helixtrans-66.6-51.1178.4-161.5-174.470.987.16.7112.3P856 E898 E899 L900 L904P856-R902 PolarHBondContact O-NH1 3.03Å; E898-R902 PolarHBondContact O-N 2.84Å; E899-R902 PolarHBondContact O-N 3.26Å; E899-R902 IonicContact OE1-CZ 3.81Å; E899-R902 IonicContact OE1-NE 3.73Å; E899-R902 IonicContact OE1-NH2 2.96Å; E899-R902 PolarHBondContact OE1-NH2 3.43Å; E899-R902 IonicContact OE2-CZ 3.22Å; E899-R902 IonicContact OE2-NE 2.76Å; E899-R902 PolarHBondContact OE2-NE 2.65Å; E899-R902 IonicContact OE2-NH2 2.73Å; E899-R902 PolarHBondContact OE2-NH2 2.98Å; L900-R902 VanDerWaalsContact C-N 3.3Å; L900-R902 PolarHBondContact O-N 2.85Å; R902-L904 PolarHBondContact O-N 3.2Å
903R82.1Confident83.8Confident39 Ų3956.7 Ų56.715%0.14732%0.316CS..Hα-helixtrans-71.4-25.1-176.3-67.9-171.7-167.1-167.96.7114.1E866 P867 R872 E899E866-R903 IonicContact OE1-CZ 2.71Å; E866-R903 IonicContact OE1-NH1 2.7Å; E866-R903 PolarHBondContact OE1-NH1 3.42Å; E866-R903 IonicContact OE2-CZ 3.1Å; E866-R903 IonicContact OE2-NH1 3.34Å; E866-R903 PolarHBondContact OE2-NH1 3.23Å; P867-R903 HydrophobicContact CG-CB 3.72Å; R872-R903 WeakPolarHBondContact CD-O 3.47Å; R872-R903 VanDerWaalsContact CG-O 3.31Å; R872-R903 WeakPolarHBondContact CG-O 3.36Å; E899-R903 HydrophobicContact CG-CG 4.41Å; E899-R903 WeakPolarHBondContact O-CB 3.43Å; E899-R903 WeakPolarHBondContact O-CG 3.37Å; E899-R903 PolarHBondContact O-N 3.06Å; E899-R903 IonicContact OE1-CZ 3.83Å; E899-R903 IonicContact OE1-NE 2.67Å; E899-R903 PolarHBondContact OE1-NE 2.71Å; E899-R903 IonicContact OE1-NH2 2.75Å; E899-R903 PolarHBondContact OE1-NH2 3.02Å
904L82.6Confident84Confident0 Ų055.5 Ų55.50%031%0.305CS..Hα-helixtrans-100.1-4.7-180-65.2166.4000114P867 R878 F881 I882 L900 R902 I906P867-L904 HydrophobicContact CB-CD2 3.65Å; P867-L904 HydrophobicContact CB-CG 4.38Å; P867-L904 HydrophobicContact CG-CD2 4.32Å; R878-L904 WeakPolarHBondContact CD-O 3.41Å; R878-L904 PolarHBondContact NE-O 3.22Å; F881-L904 HydrophobicContact CD1-CD1 3.79Å; F881-L904 HydrophobicContact CD1-CD2 3.77Å; F881-L904 HydrophobicContact CD1-CG 4.33Å; F881-L904 HydrophobicContact CE1-CD1 4.07Å; F881-L904 HydrophobicContact CE1-CD2 4.31Å; F881-L904 HydrophobicContact CG-CD2 4.4Å; I882-L904 HydrophobicContact CD1-CD1 4.46Å; I882-L904 HydrophobicContact CG1-CD1 3.81Å; L900-L904 HydrophobicContact CD2-CD1 4.19Å; L900-L904 VanDerWaalsContact O-CB 3.28Å; L900-L904 WeakPolarHBondContact O-CB 3.32Å; L900-L904 WeakPolarHBondContact O-CG 3.48Å; L900-L904 PolarHBondContact O-N 2.89Å; R902-L904 PolarHBondContact O-N 3.2Å; L904-I906 HydrophobicContact CB-CD1 3.87Å; L904-I906 HydrophobicContact CB-CG1 3.98Å; L904-I906 HydrophobicContact CB-CG2 4.18Å; L904-I906 HydrophobicContact CD1-CD1 3.79Å; L904-I906 PolarHBondContact O-N 3.26Å
905S83.4Confident84.3Confident92 Ų9247.8 Ų47.864%0.64327%0.272SS*.THydrogen-bonded Turntrans5447.1-173.8-52.90000113.1C901C901-S905 PolarHBondContact O-N 3.07Å; C901-S905 VanDerWaalsContact O-N 3.15Å
906I85.6Confident84.5Confident15 Ų1547.2 Ų47.28%0.07727%0.27CS..  trans-121.7146.9-17961.9-175000111.4I882 C901 L904 L911I882-I906 HydrophobicContact CD1-CD1 3.49Å; I882-I906 VanDerWaalsContact CD1-CD1 3.49Å; I882-I906 HydrophobicContact CG1-CD1 4Å; C901-I906 VanDerWaalsContact CB-O 3.3Å; C901-I906 WeakPolarHBondContact CB-O 3.41Å; C901-I906 PolarHBondContact O-N 2.99Å; C901-I906 VanDerWaalsContact O-N 3.15Å; C901-I906 PolarHBondContact SG-O 3.12Å; L904-I906 HydrophobicContact CB-CD1 3.87Å; L904-I906 HydrophobicContact CB-CG1 3.98Å; L904-I906 HydrophobicContact CB-CG2 4.18Å; L904-I906 HydrophobicContact CD1-CD1 3.79Å; L904-I906 PolarHBondContact O-N 3.26Å; I906-L911 HydrophobicContact CD1-CB 3.89Å; I906-L911 HydrophobicContact CD1-CD1 3.99Å; I906-L911 HydrophobicContact CD1-CD2 4.32Å; I906-L911 HydrophobicContact CD1-CG 4.28Å; I906-L911 HydrophobicContact CG1-CB 4.35Å
907T87.8Confident84.7Confident85 Ų8553.8 Ų53.852%0.52130%0.298SS..  trans-70.9150.4178.869.80000111.8C901 A909 E910 L911C901-T907 VanDerWaalsContact SG-C 3.59Å; T907-A909 PolarHBondContact O-N 3.35Å; T907-E910 PolarHBondContact O-N 3.42Å; T907-E910 VanDerWaalsContact O-N 3.07Å; T907-E910 VanDerWaalsContact OG1-CB 3.28Å; T907-E910 WeakPolarHBondContact OG1-CB 3.08Å; T907-E910 PolarHBondContact OG1-N 3.07Å; T907-L911 PolarHBondContact O-N 3.43Å
908K85Confident84.6Confident117 Ų11754.2 Ų54.251%0.50930%0.297SS..Hα-helixtrans-56.3-36.1173.5-62.9-173.3-171.3-176.80111.7E898 C901 A912E898-K908 HydrophobicContact CG-CD 4.46Å; E898-K908 VanDerWaalsContact CG-NZ 3.35Å; E898-K908 IonicContact OE1-NZ 2.73Å; E898-K908 PolarHBondContact OE1-NZ 3.32Å; C901-K908 HydrophobicContact CB-CG 4.49Å; C901-K908 VanDerWaalsContact SG-CA 3.51Å; C901-K908 PolarHBondContact SG-N 2.91Å; K908-A912 WeakPolarHBondContact O-CB 3.34Å; K908-A912 PolarHBondContact O-N 2.91Å
909A85.2Confident84.6Confident78 Ų7854.1 Ų54.165%0.64529%0.293SS*.Hα-helixtrans-66-40.517600000112.7T907 G913T907-A909 PolarHBondContact O-N 3.35Å; A909-G913 WeakPolarHBondContact O-CA 3.23Å; A909-G913 PolarHBondContact O-N 3.46Å
910E84.4Confident84.4Confident88 Ų8855.9 Ų55.941%0.41131%0.307SS..Hα-helixtrans-70.4-45.8177.2-177170.1-163.400112T907 G913 Q914T907-E910 PolarHBondContact O-N 3.42Å; T907-E910 VanDerWaalsContact O-N 3.07Å; T907-E910 VanDerWaalsContact OG1-CB 3.28Å; T907-E910 WeakPolarHBondContact OG1-CB 3.08Å; T907-E910 PolarHBondContact OG1-N 3.07Å; E910-G913 CarbonylContact O-C 3.57Å; E910-G913 WeakPolarHBondContact O-CA 3.32Å; E910-G913 PolarHBondContact O-N 2.7Å; E910-G913 VanDerWaalsContact O-N 3.12Å; E910-Q914 WeakPolarHBondContact O-CG 3.37Å; E910-Q914 PolarHBondContact O-N 2.74Å
911L87.6Confident84.2Confident4 Ų463.6 Ų63.62%0.02134%0.34CS..Hα-helixtrans-60.5-49175.9179.855.5000111I882 T897 L900 I906 T907 G913 Q914 F915I882-L911 HydrophobicContact CG1-CD1 4.26Å; I882-L911 HydrophobicContact CG2-CD1 3.88Å; T897-L911 HydrophobicContact CG2-CD2 3.9Å; L900-L911 HydrophobicContact CB-CD2 3.71Å; L900-L911 HydrophobicContact CD1-CD2 4.35Å; I906-L911 HydrophobicContact CD1-CB 3.89Å; I906-L911 HydrophobicContact CD1-CD1 3.99Å; I906-L911 HydrophobicContact CD1-CD2 4.32Å; I906-L911 HydrophobicContact CD1-CG 4.28Å; I906-L911 HydrophobicContact CG1-CB 4.35Å; T907-L911 PolarHBondContact O-N 3.43Å; L911-G913 PolarHBondContact O-N 3.13Å; L911-Q914 PolarHBondContact O-N 2.8Å; L911-F915 HydrophobicContact CD1-CD1 3.73Å; L911-F915 HydrophobicContact CD1-CE1 3.61Å; L911-F915 HydrophobicContact CD1-CZ 4.39Å; L911-F915 WeakPolarHBondContact O-CB 3.49Å; L911-F915 PolarHBondContact O-N 3.45Å
912A84.5Confident83.5Confident45 Ų4565.7 Ų65.737%0.37235%0.354SS..Hα-helixtrans-61.6-33174.100000112.2K908 S916K908-A912 WeakPolarHBondContact O-CB 3.34Å; K908-A912 PolarHBondContact O-N 2.91Å; A912-S916 WeakPolarHBondContact O-CB 3.3Å; A912-S916 PolarHBondContact O-N 2.93Å; A912-S916 PolarHBondContact O-OG 3.36Å
913G84.3Confident83.1Confident38 Ų3865.3 Ų65.339%0.39236%0.358SS..Hα-helixtrans-65.3-49.3173.700000112.6A909 E910 L911 S916 K917A909-G913 WeakPolarHBondContact O-CA 3.23Å; A909-G913 PolarHBondContact O-N 3.46Å; E910-G913 CarbonylContact O-C 3.57Å; E910-G913 WeakPolarHBondContact O-CA 3.32Å; E910-G913 PolarHBondContact O-N 2.7Å; E910-G913 VanDerWaalsContact O-N 3.12Å; L911-G913 PolarHBondContact O-N 3.13Å; G913-S916 PolarHBondContact O-N 3.27Å; G913-K917 WeakPolarHBondContact O-CB 3.24Å; G913-K917 PolarHBondContact O-N 2.91Å
914Q84.6Confident83Confident46 Ų4669.3 Ų69.322%0.21538%0.377CS..Hα-helixtrans-63.6-46.2176.3-63.5-66.2-0.100111.3I882 E910 L911 S916 K917 K918I882-Q914 HydrophobicContact CG2-CB 3.82Å; I882-Q914 HydrophobicContact CG2-CG 4.36Å; E910-Q914 WeakPolarHBondContact O-CG 3.37Å; E910-Q914 PolarHBondContact O-N 2.74Å; L911-Q914 PolarHBondContact O-N 2.8Å; Q914-S916 PolarHBondContact O-N 2.91Å; Q914-K917 PolarHBondContact O-N 3.39Å; Q914-K918 WeakPolarHBondContact O-CB 3.4Å; Q914-K918 PolarHBondContact O-N 3.09Å
915F85.9Confident82.4Confident13 Ų1371.9 Ų71.96%0.05739%0.394CS..Hα-helixtrans-61-44.7175.6-89.643.7000111I882 Y885 F886 A892 L911 K918 R919I882-F915 HydrophobicContact CG2-CD1 4.05Å; I882-F915 HydrophobicContact CG2-CE1 3.89Å; Y885-F915 HydrophobicContact CD1-CZ 4.16Å; F886-F915 HydrophobicContact CB-CD1 4.46Å; F886-F915 HydrophobicContact CB-CE1 4.01Å; F886-F915 HydrophobicContact CB-CZ 4.14Å; F886-F915 HydrophobicContact CD2-CB 4.25Å; F886-F915 AromaticContact CD2-CD1 3.94Å; F886-F915 HydrophobicContact CD2-CD1 3.94Å; F886-F915 AromaticContact CD2-CD2 3.7Å; F886-F915 HydrophobicContact CD2-CD2 3.7Å; F886-F915 HydrophobicContact CD2-CE1 4.15Å; F886-F915 AromaticContact CD2-CE2 3.93Å; F886-F915 HydrophobicContact CD2-CE2 3.93Å; F886-F915 AromaticContact CD2-CG 3.7Å; F886-F915 HydrophobicContact CD2-CG 3.7Å; F886-F915 HydrophobicContact CD2-CZ 4.16Å; F886-F915 HydrophobicContact CE2-CB 4.37Å; F886-F915 HydrophobicContact CE2-CD2 4.18Å; F886-F915 HydrophobicContact CE2-CG 4.24Å; A892-F915 HydrophobicContact CB-CE2 3.96Å; L911-F915 HydrophobicContact CD1-CD1 3.73Å; L911-F915 HydrophobicContact CD1-CE1 3.61Å; L911-F915 HydrophobicContact CD1-CZ 4.39Å; L911-F915 WeakPolarHBondContact O-CB 3.49Å; L911-F915 PolarHBondContact O-N 3.45Å; F915-K918 PolarHBondContact O-N 2.93Å; F915-R919 WeakPolarHBondContact O-CB 3.29Å; F915-R919 VanDerWaalsContact O-CG 3.27Å; F915-R919 WeakPolarHBondContact O-CG 3.48Å; F915-R919 PolarHBondContact O-N 2.92Å
916S84.3Confident81.4Confident51 Ų5172.6 Ų72.636%0.35739%0.391SS..Hα-helixtrans-71-33.9179.5-570000112.9A912 G913 Q914 R919 S920A912-S916 WeakPolarHBondContact O-CB 3.3Å; A912-S916 PolarHBondContact O-N 2.93Å; A912-S916 PolarHBondContact O-OG 3.36Å; G913-S916 PolarHBondContact O-N 3.27Å; Q914-S916 PolarHBondContact O-N 2.91Å; S916-R919 PolarHBondContact O-N 3.13Å; S916-R919 PolarHBondContact OG-NH2 2.89Å; S916-S920 VanDerWaalsContact O-CB 3.24Å; S916-S920 WeakPolarHBondContact O-CB 3.13Å; S916-S920 PolarHBondContact O-N 3.06Å
917K86.1Confident80.6Confident153 Ų15380.4 Ų80.467%0.66542%0.424SS*.Hα-helixtrans-64.9-41.2171.2-171.4176.5-170.8175.90111.3G913 Q914 K921G913-K917 WeakPolarHBondContact O-CB 3.24Å; G913-K917 PolarHBondContact O-N 2.91Å; Q914-K917 PolarHBondContact O-N 3.39Å; K917-K921 WeakPolarHBondContact O-CB 3.37Å; K917-K921 PolarHBondContact O-N 2.94Å
918K82.1Confident79.6Confident47 Ų4785.9 Ų85.920%0.20444%0.435CS..Hα-helixtrans-65.6-48.3171.9-88.7-155.8164.5-160.80112.6S883 F886 N887 Q914 F915 S920 K921 C922S883-K918 VanDerWaalsContact C-NZ 3.34Å; S883-K918 VanDerWaalsContact CA-NZ 3.26Å; S883-K918 PolarHBondContact O-NZ 2.91Å; S883-K918 WeakPolarHBondContact OG-CE 3.46Å; S883-K918 PolarHBondContact OG-NZ 2.89Å; F886-K918 HydrophobicContact CB-CD 3.83Å; F886-K918 HydrophobicContact CD1-CB 3.99Å; F886-K918 HydrophobicContact CD1-CD 3.3Å; F886-K918 HydrophobicContact CD1-CG 4.3Å; F886-K918 HydrophobicContact CD2-CB 4.22Å; F886-K918 HydrophobicContact CD2-CD 4.27Å; F886-K918 HydrophobicContact CE1-CB 3.75Å; F886-K918 HydrophobicContact CE1-CD 3.89Å; F886-K918 HydrophobicContact CE1-CG 4.47Å; F886-K918 HydrophobicContact CE2-CB 4.01Å; F886-K918 HydrophobicContact CG-CB 4.2Å; F886-K918 HydrophobicContact CG-CD 3.51Å; F886-K918 HydrophobicContact CG-CG 4.5Å; F886-K918 HydrophobicContact CZ-CB 3.75Å; N887-K918 PolarHBondContact OD1-NZ 3.49Å; Q914-K918 WeakPolarHBondContact O-CB 3.4Å; Q914-K918 PolarHBondContact O-N 3.09Å; F915-K918 PolarHBondContact O-N 2.93Å; K918-S920 PolarHBondContact O-N 2.97Å; K918-K921 PolarHBondContact O-N 2.81Å; K918-K921 VanDerWaalsContact O-N 3.13Å; K918-C922 PolarHBondContact O-N 3.24Å; K918-C922 PolarHBondContact O-SG 3.07Å
919R82Confident78.4Confident89 Ų8985.1 Ų85.134%0.33644%0.436SS..Hα-helixtrans-56.1-48.1174.3-71.7-177.1-63-168.66.2111.1Y2 F886 F915 S916 K921 C922 M923Y2-R919 HydrophobicContact CE2-CG 4.44Å; Y2-R919 WeakPolarHBondContact OH-CD 3.31Å; Y2-R919 WeakPolarHBondContact OH-CG 3.43Å; F886-R919 HydrophobicContact CE2-CG 3.64Å; F886-R919 HydrophobicContact CZ-CG 3.61Å; F915-R919 WeakPolarHBondContact O-CB 3.29Å; F915-R919 VanDerWaalsContact O-CG 3.27Å; F915-R919 WeakPolarHBondContact O-CG 3.48Å; F915-R919 PolarHBondContact O-N 2.92Å; S916-R919 PolarHBondContact O-N 3.13Å; S916-R919 PolarHBondContact OG-NH2 2.89Å; R919-K921 VanDerWaalsContact C-N 3.34Å; R919-K921 PolarHBondContact O-N 2.88Å; R919-C922 PolarHBondContact O-N 2.74Å; R919-M923 WeakPolarHBondContact O-CB 3.26Å; R919-M923 WeakPolarHBondContact O-CG 3.45Å; R919-M923 PolarHBondContact O-N 2.79Å
920S80.8Confident76.9Confident54 Ų5484.1 Ų84.138%0.37842%0.423SS..Hα-helixtrans-60.8-40.3175.7-168.30000112.1S916 K918 K924S916-S920 VanDerWaalsContact O-CB 3.24Å; S916-S920 WeakPolarHBondContact O-CB 3.13Å; S916-S920 PolarHBondContact O-N 3.06Å; K918-S920 PolarHBondContact O-N 2.97Å; S920-K924 VanDerWaalsContact O-CB 3.23Å; S920-K924 WeakPolarHBondContact O-CB 3.25Å; S920-K924 WeakPolarHBondContact O-CG 3.42Å; S920-K924 PolarHBondContact O-N 3.44Å
921K80.7Confident75.4Confident164 Ų16484.1 Ų84.171%0.71344%0.438SS*.Hα-helixtrans-65.1-41.6174.2-170.1179.6179.7-175.40112.2K917 K918 R919 K924 S925K917-K921 WeakPolarHBondContact O-CB 3.37Å; K917-K921 PolarHBondContact O-N 2.94Å; K918-K921 PolarHBondContact O-N 2.81Å; K918-K921 VanDerWaalsContact O-N 3.13Å; R919-K921 VanDerWaalsContact C-N 3.34Å; R919-K921 PolarHBondContact O-N 2.88Å; K921-K924 PolarHBondContact O-N 2.89Å; K921-S925 WeakPolarHBondContact O-CB 3.42Å; K921-S925 PolarHBondContact O-N 3.23Å
922C70.7Confident73.5Confident55 Ų5587 Ų8737%0.37246%0.461SS..Hα-helixtrans-65.7-48.2176.7-63.10000111.1K918 R919 K924 S925 L926K918-C922 PolarHBondContact O-N 3.24Å; K918-C922 PolarHBondContact O-SG 3.07Å; R919-C922 PolarHBondContact O-N 2.74Å; C922-K924 VanDerWaalsContact C-N 3.35Å; C922-K924 PolarHBondContact O-N 2.72Å; C922-S925 CarbonylContact O-C 3.54Å; C922-S925 WeakPolarHBondContact O-CA 3.45Å; C922-S925 WeakPolarHBondContact O-CB 3.47Å; C922-S925 PolarHBondContact O-N 2.97Å; C922-L926 WeakPolarHBondContact O-CB 3.49Å; C922-L926 PolarHBondContact O-N 3.4Å
923M76.1Confident71.6Confident98 Ų9891.8 Ų91.848%0.48348%0.48SS..Hα-helixtrans-63.1-37.7176-66.9-56.6-6900112.3R919 S925 L926 K927R919-M923 WeakPolarHBondContact O-CB 3.26Å; R919-M923 WeakPolarHBondContact O-CG 3.45Å; R919-M923 PolarHBondContact O-N 2.79Å; M923-S925 VanDerWaalsContact C-N 3.3Å; M923-S925 PolarHBondContact O-N 3.42Å; M923-L926 PolarHBondContact O-N 2.96Å; M923-K927 WeakPolarHBondContact O-CB 3.26Å; M923-K927 WeakPolarHBondContact O-CG 3.25Å; M923-K927 PolarHBondContact O-N 2.89Å
924K78.5Confident69.6Low124 Ų12496.5 Ų96.554%0.53950%0.495SS..Hα-helixtrans-70-24172.7-74.3175.2-178.5-177.80113.2S920 K921 C922 R928S920-K924 VanDerWaalsContact O-CB 3.23Å; S920-K924 WeakPolarHBondContact O-CB 3.25Å; S920-K924 WeakPolarHBondContact O-CG 3.42Å; S920-K924 PolarHBondContact O-N 3.44Å; K921-K924 PolarHBondContact O-N 2.89Å; C922-K924 VanDerWaalsContact C-N 3.35Å; C922-K924 PolarHBondContact O-N 2.72Å; K924-R928 WeakPolarHBondContact O-CB 3.39Å; K924-R928 VanDerWaalsContact O-CD 3.23Å; K924-R928 WeakPolarHBondContact O-CD 3.38Å; K924-R928 WeakPolarHBondContact O-CG 3.14Å
925S70.7Confident67.6Low53 Ų53101.1 Ų101.137%0.37152%0.521SS..Hα-helixtrans-79.6-37.2170.7-158.10000111.4K921 C922 M923 K927 R928 N929K921-S925 WeakPolarHBondContact O-CB 3.42Å; K921-S925 PolarHBondContact O-N 3.23Å; C922-S925 CarbonylContact O-C 3.54Å; C922-S925 WeakPolarHBondContact O-CA 3.45Å; C922-S925 WeakPolarHBondContact O-CB 3.47Å; C922-S925 PolarHBondContact O-N 2.97Å; M923-S925 VanDerWaalsContact C-N 3.3Å; M923-S925 PolarHBondContact O-N 3.42Å; S925-K927 VanDerWaalsContact C-N 3.34Å; S925-R928 PolarHBondContact O-N 3.34Å; S925-N929 WeakPolarHBondContact O-CB 3.36Å; S925-N929 PolarHBondContact O-N 2.91Å; S925-N929 PolarHBondContact O-OD1 2.96Å; S925-N929 PolarHBondContact OG-ND2 2.79Å
926L63.6Low65.8Low108 Ų108103.5 Ų103.557%0.56555%0.549SS*.Hα-helixtrans-74.5-23.5178.1-173.8142000112.6C922 M923 R928C922-L926 WeakPolarHBondContact O-CB 3.49Å; C922-L926 PolarHBondContact O-N 3.4Å; M923-L926 PolarHBondContact O-N 2.96Å; L926-R928 VanDerWaalsContact C-N 3.32Å
927K67.1Low64Low179 Ų179108.8 Ų108.878%0.77857%0.566SS**THydrogen-bonded Turntrans-85.67.9167.1-71.9-165.3172-1540114.4M923 S925M923-K927 WeakPolarHBondContact O-CB 3.26Å; M923-K927 WeakPolarHBondContact O-CG 3.25Å; M923-K927 PolarHBondContact O-N 2.89Å; S925-K927 VanDerWaalsContact C-N 3.34Å
928R68.6Low62.6Low199 Ų199106 Ų10675%0.75156%0.558SS**THydrogen-bonded Turntrans-134.4-11-179.3-74.2179.5-179.3178.9-5.4114.1K924 S925 L926K924-R928 WeakPolarHBondContact O-CB 3.39Å; K924-R928 VanDerWaalsContact O-CD 3.23Å; K924-R928 WeakPolarHBondContact O-CD 3.38Å; K924-R928 WeakPolarHBondContact O-CG 3.14Å; S925-R928 PolarHBondContact O-N 3.34Å; L926-R928 VanDerWaalsContact C-N 3.32Å
929N58.3Low61.4Low101 Ų101109.8 Ų109.854%0.5458%0.578SS.*SBendtrans-121120.1175.3-55.44.5000104.9S925S925-N929 WeakPolarHBondContact O-CB 3.36Å; S925-N929 PolarHBondContact O-N 2.91Å; S925-N929 PolarHBondContact O-OD1 2.96Å; S925-N929 PolarHBondContact OG-ND2 2.79Å
930T53.4Low60.3Low58 Ų58109.3 Ų109.336%0.35659%0.588SS.*  trans-57.1144.2172.638.40000111.1E59 A932E59-T930 HydrophobicContact CB-CG2 3.9Å; E59-T930 HydrophobicContact CG-CG2 4.37Å; E59-T930 PolarHBondContact O-OG1 3.12Å; E59-T930 WeakPolarHBondContact OE2-CG2 3.24Å; T930-A932 PolarHBondContact O-N 3.5Å
931A52.8Low59.3Low88 Ų88111.4 Ų111.473%0.72759%0.592SS**  trans-79.667.6-171.600000112.1I933A931-I933 PolarHBondContact O-N 3.43Å; A931-I933 VanDerWaalsContact O-N 3.17Å
932A49Very low58Low63 Ų63107.5 Ų107.552%0.52158%0.578SS.*  trans-62114.4178.500000111.8T930 L934T930-A932 PolarHBondContact O-N 3.5Å; A932-L934 PolarHBondContact O-N 3.31Å; A932-L934 VanDerWaalsContact O-N 3.13Å
933I43.3Very low57.3Low147 Ų147109.4 Ų109.475%0.75459%0.592SS**  trans-77.396.8171.3-56.4177.4000108.2A931 L935A931-I933 PolarHBondContact O-N 3.43Å; A931-I933 VanDerWaalsContact O-N 3.17Å; I933-L935 VanDerWaalsContact C-N 3.35Å; I933-L935 HydrophobicContact CG2-CD2 3.99Å; I933-L935 HydrophobicContact CG2-CG 4.11Å; I933-L935 PolarHBondContact O-N 2.81Å
934L43.4Very low57Low136 Ų136110.8 Ų110.871%0.71260%0.596SS**  trans-71.389.8172.9-65.6177.4000110.2V63 A932 G936V63-L934 HydrophobicContact CB-CD2 4.47Å; V63-L934 HydrophobicContact CG2-CD2 4.49Å; A932-L934 PolarHBondContact O-N 3.31Å; A932-L934 VanDerWaalsContact O-N 3.13Å; L934-G936 PolarHBondContact O-N 3.29Å
935L42.8Very low56.1Low144 Ų144109.5 Ų109.575%0.75460%0.598SS**  trans-71.372.5169.8-67.8176.6000110.5I933I933-L935 VanDerWaalsContact C-N 3.35Å; I933-L935 HydrophobicContact CG2-CD2 3.99Å; I933-L935 HydrophobicContact CG2-CG 4.11Å; I933-L935 PolarHBondContact O-N 2.81Å
936G46.6Very low55.6Low63 Ų63116.5 Ų116.565%0.64962%0.622SS**  trans-76.1122.6168.300000110.7L934L934-G936 PolarHBondContact O-N 3.29Å
937F48Very low55.2Low162 Ų162117.1 Ų117.171%0.71162%0.622SS**  trans-63.1136.2161.5-65-82.2000108.7M939F937-M939 PolarHBondContact O-N 2.86Å
938N55.3Low54.4Low93 Ų93119 Ų11950%0.49763%0.629SS.*  trans-68103.8168.3-176-2.4000107.5S940 E941 L942N938-S940 PolarHBondContact O-N 3.45Å; N938-S940 VanDerWaalsContact O-N 3.12Å; N938-S940 WeakPolarHBondContact OD1-CB 3.39Å; N938-S940 PolarHBondContact OD1-N 3.16Å; N938-S940 VanDerWaalsContact OD1-N 3.16Å; N938-S940 PolarHBondContact OD1-OG 3.25Å; N938-E941 HydrophobicContact CB-CB 4.28Å; N938-E941 HydrophobicContact CB-CG 4.01Å; N938-E941 WeakPolarHBondContact O-CA 3.46Å; N938-E941 PolarHBondContact O-N 3.49Å; N938-L942 PolarHBondContact O-N 3.02Å
939M57.2Low53.2Low128 Ų128115.2 Ų115.263%0.63162%0.624SS**Hα-helixtrans-59.6-25.5-177.5-65.4-58.3-62.100112.3F937 E941 L942 S943F937-M939 PolarHBondContact O-N 2.86Å; M939-E941 VanDerWaalsContact C-N 3.31Å; M939-L942 HydrophobicContact CE-CD2 3.91Å; M939-L942 PolarHBondContact O-N 3.09Å; M939-L942 HydrophobicContact SD-CD2 3.81Å; M939-S943 WeakPolarHBondContact O-CB 3.46Å; M939-S943 PolarHBondContact O-N 2.8Å; M939-S943 PolarHBondContact O-OG 3.04Å
940S59.3Low52.7Low78 Ų78118.9 Ų118.955%0.54564%0.642SS.*Hα-helixtrans-73.3-17.3174-44.10000114.1N938 S943 K944N938-S940 PolarHBondContact O-N 3.45Å; N938-S940 VanDerWaalsContact O-N 3.12Å; N938-S940 WeakPolarHBondContact OD1-CB 3.39Å; N938-S940 PolarHBondContact OD1-N 3.16Å; N938-S940 VanDerWaalsContact OD1-N 3.16Å; N938-S940 PolarHBondContact OD1-OG 3.25Å; S940-S943 PolarHBondContact O-OG 2.94Å; S940-K944 WeakPolarHBondContact O-CE 3.45Å
941E59.4Low52.2Low99 Ų99122 Ų12246%0.46366%0.656SS.*Hα-helixtrans-94.9-38.1167.9-61.6-55.513700110.8N938 M939 S943 K944N938-E941 HydrophobicContact CB-CB 4.28Å; N938-E941 HydrophobicContact CB-CG 4.01Å; N938-E941 WeakPolarHBondContact O-CA 3.46Å; N938-E941 PolarHBondContact O-N 3.49Å; M939-E941 VanDerWaalsContact C-N 3.31Å; E941-S943 VanDerWaalsContact C-N 3.26Å; E941-S943 PolarHBondContact O-N 2.96Å; E941-K944 WeakPolarHBondContact O-CB 3.41Å; E941-K944 PolarHBondContact O-N 2.85Å; E941-K944 IonicContact OE1-NZ 2.67Å; E941-K944 PolarHBondContact OE1-NZ 2.94Å; E941-K944 WeakPolarHBondContact OE2-CD 3.21Å; E941-K944 WeakPolarHBondContact OE2-CE 3.49Å; E941-K944 IonicContact OE2-NZ 3.55Å; E941-K944 PolarHBondContact OE2-NZ 3.42Å
942L53.4Low51.8Low81 Ų81123.5 Ų123.542%0.42466%0.658SS.*Hα-helixtrans-61.3-36.1178-162.672.7000111.6N938 M939 K944 V945N938-L942 PolarHBondContact O-N 3.02Å; M939-L942 HydrophobicContact CE-CD2 3.91Å; M939-L942 PolarHBondContact O-N 3.09Å; M939-L942 HydrophobicContact SD-CD2 3.81Å; L942-K944 PolarHBondContact O-N 2.9Å; L942-V945 WeakPolarHBondContact O-CB 3.5Å; L942-V945 PolarHBondContact O-N 2.86Å; L942-V945 VanDerWaalsContact O-N 3.11Å
943S56.7Low51.5Low95 Ų95129 Ų12966%0.66467%0.673SS**THydrogen-bonded Turntrans-65.8-17.1173.660.50000114.4M939 S940 E941M939-S943 WeakPolarHBondContact O-CB 3.46Å; M939-S943 PolarHBondContact O-N 2.8Å; M939-S943 PolarHBondContact O-OG 3.04Å; S940-S943 PolarHBondContact O-OG 2.94Å; E941-S943 VanDerWaalsContact C-N 3.26Å; E941-S943 PolarHBondContact O-N 2.96Å
944K69.6Low51.6Low128 Ų128127.6 Ų127.656%0.55767%0.673SS**THydrogen-bonded Turntrans-82.3-14.8173.7-53.9178.2-169.7165.20112.4S940 E941 L942 K946S940-K944 WeakPolarHBondContact O-CE 3.45Å; E941-K944 WeakPolarHBondContact O-CB 3.41Å; E941-K944 PolarHBondContact O-N 2.85Å; E941-K944 IonicContact OE1-NZ 2.67Å; E941-K944 PolarHBondContact OE1-NZ 2.94Å; E941-K944 WeakPolarHBondContact OE2-CD 3.21Å; E941-K944 WeakPolarHBondContact OE2-CE 3.49Å; E941-K944 IonicContact OE2-NZ 3.55Å; E941-K944 PolarHBondContact OE2-NZ 3.42Å; L942-K944 PolarHBondContact O-N 2.9Å; K944-K946 PolarHBondContact O-N 3.25Å
945V59.4Low51.1Low97 Ų97130.3 Ų130.359%0.58868%0.682SS**  trans-77.886.8-177.8-174.60000109.9L942 H947L942-V945 WeakPolarHBondContact O-CB 3.5Å; L942-V945 PolarHBondContact O-N 2.86Å; L942-V945 VanDerWaalsContact O-N 3.11Å; V945-H947 PolarHBondContact O-N 3.29Å
946K60.3Low50.7Low199 Ų199128.1 Ų128.187%0.86569%0.685SS**  trans-67.493176-68.1-171.8177.2-173.70111.5K944K944-K946 PolarHBondContact O-N 3.25Å
947H54.6Low50.2Low122 Ų122133.4 Ų133.457%0.56570%0.697SS**  trans-68.6136.3167.542.138.7000111.5V945 L949V945-H947 PolarHBondContact O-N 3.29Å; H947-L949 HydrophobicContact CB-CD1 4.31Å; H947-L949 HydrophobicContact CB-CG 4.3Å; H947-L949 PolarHBondContact O-N 3.4Å
948K51.3Low49.5Very low217 Ų217130.2 Ų130.294%0.94370%0.701SS**  trans-74.853.4172.1-66.1-170.6178.7-1750111.9
949L43.9Very low48.5Very low120 Ų120133.7 Ų133.763%0.62872%0.72SS**  trans-112.9116.5175.4-67.1175.1000108.2H947 I951H947-L949 HydrophobicContact CB-CD1 4.31Å; H947-L949 HydrophobicContact CB-CG 4.3Å; H947-L949 PolarHBondContact O-N 3.4Å; L949-I951 PolarHBondContact O-N 3.04Å
950L47.7Very low47.5Very low179 Ų179134.8 Ų134.894%0.93773%0.726SS**  trans-7294.6174.5-72.4166.6000108.9
951I42.2Very low46.3Very low123 Ų123137.8 Ų137.863%0.63174%0.741SS**  trans-97.8111.6168-59.3173.1000105.8L949 E953L949-I951 PolarHBondContact O-N 3.04Å; I951-E953 PolarHBondContact O-N 3.4Å; I951-E953 VanDerWaalsContact O-N 3.15Å
952P45.3Very low45Very low120 Ų120141.4 Ų141.478%0.77976%0.758SS**  trans-62.2117.1175.9-22.734.5000110
953E41.5Very low43.8Very low178 Ų178143 Ų14383%0.83278%0.776SS**  trans-81.8125.9-179.2-165.7152.5-133.800109.1I951 E955I951-E953 PolarHBondContact O-N 3.4Å; I951-E953 VanDerWaalsContact O-N 3.15Å; E953-E955 PolarHBondContact O-N 3.39Å
954P44.6Very low42.5Very low118 Ų118145.7 Ų145.777%0.76678%0.783SS**  trans-74113.6177.3-11.627.3000109.4A956P954-A956 PolarHBondContact O-N 3.15Å
955E34.5Very low40.6Very low193 Ų193147 Ų14790%0.90279%0.789SS**  trans-57123.8178.9-66.1172.5138.200110.8E953 L957E953-E955 PolarHBondContact O-N 3.39Å; E955-L957 PolarHBondContact O-N 2.86Å
956A34.2Very low39.2Very low97 Ų97148.5 Ų148.580%0.80279%0.789SS**  trans-82.5115.7174.600000109P954 A958P954-A956 PolarHBondContact O-N 3.15Å; A956-A958 PolarHBondContact O-N 2.93Å
957L36.5Very low37.7Very low175 Ų175147.6 Ų147.692%0.91679%0.788SS**PPolyproline II helixtrans-58.7119.4168.4-69.9168.1000108.9E955E955-L957 PolarHBondContact O-N 2.86Å
958A33Very low36.5Very low95 Ų95148.4 Ų148.479%0.78580%0.797SS**PPolyproline II helixtrans-83.4129.217300000109.7A956A956-A958 PolarHBondContact O-N 2.93Å
959D34.1Very low35.5Very low166 Ų166146.2 Ų146.289%0.88879%0.79SS**PPolyproline II helixtrans-73.9149.8170.5-80.7-49.7000111.1
960I35.8Very low34.9Very low151 Ų151145.5 Ų145.577%0.77480%0.795SS**PPolyproline II helixtrans-77.1136.4-172.5-62.5156.6000111.6E962I960-E962 HydrophobicContact CG2-CG 4.42Å
961V33.6Very low34.1Very low141 Ų141146 Ų14686%0.85579%0.792SS**  trans-137.3128.1154.5-1760000108.3
962E32.8Very low33.4Very low174 Ų174148.4 Ų148.481%0.81380%0.801SS**  trans-83.7144180-59.6170.8143.300111.8I960I960-E962 HydrophobicContact CG2-CG 4.42Å
963S28.6Very low33.2Very low115 Ų115147.2 Ų147.280%0.80479%0.793SS**  trans-171.6118.9138.340.40000111.6
964D28.7Very low32.6Very low152 Ų152146.5 Ų146.581%0.81379%0.79SS**  trans-18.1138.7166.9-37.9-39.3000116.6
965K29.4Very low31.8Very low156 Ų156145.8 Ų145.868%0.67878%0.783SS**  -170.9143.573.7-95.7177.7165.9-79.20115.4
966E30.1Very low31.5Very low128 Ų128143 Ų14360%0.59878%0.779SS**  trans43.7111.8133-62.9150.2-166.700120.8
967E30.1Very low31.2Very low179 Ų179142.2 Ų142.284%0.83678%0.781SS**  trans69.5143.1131.7-64.5157.9-156.600119.2
968D28.1Very low30.9Very low140 Ų140142.7 Ų142.775%0.74978%0.779SS**  cis-148.5-175.110.8-155.91.9000112.8
969E31.5Very low31.5Very low171 Ų171142.6 Ų142.680%0.79977%0.77SS**  trans-55.8165.4179.2-59.9177.9156.700114.8
970S30.5Very low31.2Very low104 Ų104140 Ų14073%0.72776%0.76SS**  cis-171.3161.843.541.60000114.9
971E31.6Very low30.8Very low189 Ų189137.9 Ų137.988%0.88376%0.755SS**  trans61.197.6148.1-70.9-178.5172.600122.5
972E26.7Very low30.5Very low174 Ų174137.1 Ų137.181%0.81375%0.75SS**  trans-54173.8130.1-108.2-170.9-144.600112
973P42.3Very low30.3Very low96 Ų96134 Ų13462%0.62374%0.743SS**  cis-146170.428.743.7-24.2000118.5
974E28.3Very low30.2Very low163 Ų163138.4 Ų138.476%0.76275%0.747SS**  trans57.1169.1137.9-76.4-170.9168.700121.9
975T28.2Very low30.1Very low102 Ų102135 Ų13563%0.62675%0.749SS**  cis-146.5158.7-4.8-2.50000111.9
976T26.9Very low30.1Very low134 Ų134132.1 Ų132.182%0.82275%0.754SS**  trans24138.9149.956.20000123
977G29.4Very low30.1Very low81 Ų81134.8 Ų134.884%0.83576%0.764SS**  trans-174.445.5170.100000118.4
978E28.8Very low30.2Very low186 Ų186133 Ų13387%0.86976%0.76SS**  trans-72.1166.7165.8-96.1-155.9148.300112.1
979P47.1Very low30.3Very low93 Ų93133.2 Ų133.260%0.60477%0.766SS**  cis-140.8-144.4-28.337.8-17.7000112.2
980T27.3Very low30.3Very low110 Ų110134 Ų13468%0.67577%0.77SS**  trans8491.615031.20000122.2
981T26.6Very low30.2Very low108 Ų108136.6 Ų136.666%0.66378%0.775SS**  67.3121.411655.80000123.2
982T27.3Very low30.1Very low125 Ų125135.6 Ų135.677%0.76777%0.771SS**  74.6151.7128.6680000118.6
983V28.8Very low30.2Very low108 Ų108135.6 Ų135.666%0.65578%0.775SS**  cis-165.8155.3-4.7118.50000111.1
984K26.4Very low29.8Very low207 Ų207139 Ų13990%0.978%0.783SS**  trans63.6150.7167.8-78.2156.8-167.8174.20117.4
985G26.3Very low30.7Very low82 Ų82135.7 Ų135.785%0.84578%0.776SS**  trans158.949.817200000114.3
986A29.8Very low30.7Very low95 Ų95139.1 Ų139.179%0.78579%0.787SS**  trans-99.7121.7177.300000111.1
987K30Very low30.8Very low184 Ų184139.7 Ų139.780%0.878%0.784SS**  trans-178.4119.7136.7-105.1178.5172.7-164.60113.4
988D32.6Very low30.9Very low140 Ų140142.1 Ų142.175%0.74978%0.783SS**  trans5.5125.2132.5-13.4-52.4000118
989V29.4Very low30.9Very low146 Ų146136.6 Ų136.689%0.88578%0.776SS**  trans-146.7137.7131.4166.90000107.1
990E33.1Very low30.1Very low187 Ų187139.9 Ų139.987%0.87479%0.789SS**  trans-91.2144.7168.8-61.5164.2125.100109.5
991D26.6Very low30.3Very low158 Ų158139.5 Ų139.585%0.84580%0.797SS**  trans-156.8160.7142.4-139-28.8000111.2
992E30.3Very low30.5Very low168 Ų168143.2 Ų143.279%0.78581%0.806SS**  trans-81.4161.7-174.5-62.5179.376.300113.4
993L29.4Very low30.6Very low175 Ų175144 Ų14492%0.91681%0.811SS**  -174.4120.7126.6-99.8164000111.8
994E33.6Very low30.9Very low167 Ų167147.2 Ų147.278%0.7882%0.819SS**  trans-74.1-169.5160.8-67.3-153.4142.200110.2
995P46.3Very low31Very low94 Ų94146.7 Ų146.761%0.6182%0.82SS**  cis-148.3-166.211.531.9-3.9000117.8
996M28.2Very low31.3Very low174 Ų174151.3 Ų151.386%0.85782%0.819SS**  trans85.8139.6157.3-58.1-174.2-165.800118.3
997D28.6Very low32.7Very low145 Ų145150.8 Ų150.878%0.77581%0.808SS**  cis-168.7-178.7-17.4-171.322000109.6
998V33Very low32.7Very low132 Ų132150.1 Ų150.180%0.881%0.81SS**  trans88.1116.5158.6-167.80000117.9
999G29.3Very low33.2Very low70 Ų70156.3 Ų156.372%0.72283%0.834SS**  trans15645.7150.800000120.1
1000D29.6Very low33.3Very low163 Ų163156.8 Ų156.887%0.87283%0.832SS**  trans-66.8148.9177.8-53.7-79.2000115.2
1001A30.4Very low33.4Very low102 Ų102155.2 Ų155.284%0.84383%0.829SS**  trans-169.6125.6136.400000111.4
1002E31.6Very low33.7Very low185 Ų185155.1 Ų155.186%0.86483%0.829SS**  trans-93.4157.6180-54.1164117.600112.5
1003T29.9Very low33.9Very low143 Ų143154.3 Ų154.388%0.87783%0.831SS**  trans-156.9127138.3-33.40000111
1004E34.1Very low34.2Very low174 Ų174153 Ų15381%0.81383%0.826SS**  trans-84.9158.3170.1-54.317811600111.6
1005Q29.5Very low34.3Very low196 Ų196152.1 Ų152.192%0.91683%0.829SS**  -176.6134.5125.4-100.7162.230.700114.4
1006E32Very low33.4Very low179 Ų179156.2 Ų156.284%0.83684%0.844SS**  trans-109.1-176165.2-98.9-159.5161.400108.6
1007P59.1Low33.8Very low85 Ų85154.8 Ų154.855%0.55284%0.843SS**  cis-138-153.4-44.539.7-20.9000111.7
1008M30.7Very low34.2Very low170 Ų170155.7 Ų155.784%0.83785%0.849SS**  trans69.7139166.4-70.7177.6-76.700117.1
1009E41.7Very low34.4Very low269 Ų269157.8 Ų157.8100%1.25785%0.854SS**  cis-112.2029.7-66.3-178.4128.600116.7

Retrieved 1,009 of 1,009 residues in 3847.6 ms (Link to these results)

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