A0A5K4FBF8_SCHMA Loading...

MoCF_biosynth domain-containing protein

Catalyzes two steps in the biosynthesis of the molybdenum cofactor. In the first step, molybdopterin is adenylated. Subsequently, molybdate is inserted into adenylated molybdopterin and AMP is released.

AlphaFold DB , UniProt , Accession A0A5K4FBF8, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 625 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
1M61.8Low74.8Confident93 Ų9396.3 Ų96.346%0.45847%0.466SS..  0-29.70-66-48.5-152.900116W3 V4 I29 I30 L33M1-W3 PolarHBondContact O-N 3.31Å; M1-V4 WeakPolarHBondContact O-CB 3.43Å; M1-V4 PolarHBondContact O-N 3.33Å; M1-V4 HydrophobicContact SD-CG2 4.11Å; M1-I29 HydrophobicContact CE-CG2 3.5Å; M1-I29 VanDerWaalsContact CE-CG2 3.5Å; M1-I30 HydrophobicContact CE-CD1 3.66Å; M1-I30 HydrophobicContact CE-CG1 4.42Å; M1-L33 HydrophobicContact CB-CD1 4.3Å; M1-L33 HydrophobicContact CE-CB 4.37Å; M1-L33 HydrophobicContact CE-CD1 3.07Å; M1-L33 HydrophobicContact CE-CG 3.49Å; M1-L33 VanDerWaalsContact CE-CG 3.49Å; M1-L33 HydrophobicContact CG-CD1 3.82Å; M1-L33 HydrophobicContact SD-CD1 3.2Å; M1-L33 WeakPolarHBondContact SD-CD1 3.43Å; M1-L33 HydrophobicContact SD-CG 4.25Å
2K71.1Confident76.2Confident192 Ų19291 Ų9184%0.83544%0.444SS*.Hα-helixtrans-50.8-32.5174.2-69.2-173.2178.3-177.90113.9V4 A5 S6K2-V4 VanDerWaalsContact C-N 3.33Å; K2-V4 PolarHBondContact O-N 3.47Å; K2-A5 WeakPolarHBondContact O-CB 3.22Å; K2-A5 PolarHBondContact O-N 3.49Å; K2-A5 VanDerWaalsContact O-N 3.11Å; K2-S6 PolarHBondContact O-N 2.88Å
3W69Low77.5Confident177 Ų17789.2 Ų89.267%0.6744%0.437SS*.Hα-helixtrans-54.8-40.9174.2-56.394.9000113.9M1 A5 S6 V9M1-W3 PolarHBondContact O-N 3.31Å; W3-A5 PolarHBondContact O-N 3.31Å; W3-S6 PolarHBondContact O-N 3.37Å; W3-S6 VanDerWaalsContact O-N 3.11Å; W3-S6 PolarHBondContact O-OG 3.13Å; W3-V9 HydrophobicContact CB-CG2 4.35Å; W3-V9 HydrophobicContact CE3-CG2 3.9Å
4V71.9Confident78.6Confident4 Ų485 Ų852%0.02442%0.419CS..Hα-helixtrans-66.5-26.2179.2-177.20000111.5M1 K2 V12 L33 C68 N69 L73M1-V4 WeakPolarHBondContact O-CB 3.43Å; M1-V4 PolarHBondContact O-N 3.33Å; M1-V4 HydrophobicContact SD-CG2 4.11Å; K2-V4 VanDerWaalsContact C-N 3.33Å; K2-V4 PolarHBondContact O-N 3.47Å; V4-V12 HydrophobicContact CG2-CG2 4.46Å; V4-L33 HydrophobicContact CG2-CD1 4.46Å; V4-C68 HydrophobicContact CG1-CB 3.84Å; V4-N69 HydrophobicContact CG1-CB 4.44Å; V4-N69 WeakPolarHBondContact O-CB 3.15Å; V4-L73 HydrophobicContact CG2-CD2 3.85Å
5A68.6Low79.4Confident75 Ų7587.3 Ų87.362%0.6243%0.433SS*.Hα-helixtrans-84.2-17.2176.500000113.3K2 W3 R7K2-A5 WeakPolarHBondContact O-CB 3.22Å; K2-A5 PolarHBondContact O-N 3.49Å; K2-A5 VanDerWaalsContact O-N 3.11Å; W3-A5 PolarHBondContact O-N 3.31Å; A5-R7 VanDerWaalsContact C-N 3.33Å; A5-R7 PolarHBondContact O-N 3.36Å
6S70.7Confident80.1Confident50 Ų5082.5 Ų82.535%0.3541%0.413SS..SBendtrans-78-11.4-169.271.10000114.9K2 W3 Q8K2-S6 PolarHBondContact O-N 2.88Å; W3-S6 PolarHBondContact O-N 3.37Å; W3-S6 VanDerWaalsContact O-N 3.11Å; W3-S6 PolarHBondContact O-OG 3.13Å; S6-Q8 PolarHBondContact O-N 3.43Å
7R68.1Low80.8Confident171 Ų17178.6 Ų78.665%0.64540%0.399SS*.SBendtrans52.9-2.1-170.5-65.7-170.2178.8-168-2.1116.2A5 V9A5-R7 VanDerWaalsContact C-N 3.33Å; A5-R7 PolarHBondContact O-N 3.36Å; R7-V9 VanDerWaalsContact C-N 3.35Å
8Q77.6Confident81.5Confident165 Ų16574.6 Ų74.677%0.77138%0.378SS*.  trans-86.8-3.3177.6-69.9-174.6-10.900113.6S6S6-Q8 PolarHBondContact O-N 3.43Å
9V84.5Confident82Confident28 Ų2871.7 Ų71.717%0.1737%0.369CS..  trans-121.5122.2-177.9-179.60000108.3W3 R7 A11 V12 T71W3-V9 HydrophobicContact CB-CG2 4.35Å; W3-V9 HydrophobicContact CE3-CG2 3.9Å; R7-V9 VanDerWaalsContact C-N 3.35Å; V9-A11 VanDerWaalsContact CG1-O 3.26Å; V9-A11 WeakPolarHBondContact CG1-O 3.37Å; V9-V12 HydrophobicContact CG1-CG2 3.76Å; V9-T71 HydrophobicContact CG1-CG2 4.41Å; V9-T71 WeakPolarHBondContact O-CG2 3.45Å; V9-T71 PolarHBondContact O-OG1 3.03Å
10E88.2Confident82.4Confident76 Ų7674.5 Ų74.536%0.35538%0.384SS..SBendtrans-84.9-30.9-178-6569.1-146.400112.4L72 I98E10-L72 PolarHBondContact O-N 2.77Å; E10-I98 HydrophobicContact CB-CD1 4.12Å; E10-I98 HydrophobicContact CB-CG1 4.23Å; E10-I98 HydrophobicContact CB-CG2 3.73Å; E10-I98 HydrophobicContact CG-CG2 3.99Å
11A91.7Very high82.8Confident28 Ų2873.2 Ų73.223%0.23138%0.382CS..EExtended strand (participates in β ladder)trans-147.7143.9178.400000112.4V9 L72 I98V9-A11 VanDerWaalsContact CG1-O 3.26Å; V9-A11 WeakPolarHBondContact CG1-O 3.37Å; A11-L72 CarbonylContact C-O 3.42Å; A11-L72 VanDerWaalsContact CA-O 3.23Å; A11-L72 WeakPolarHBondContact CA-O 3.4Å; A11-L72 HydrophobicContact CB-CB 4.05Å; A11-I98 HydrophobicContact CB-CD1 3.93Å; A11-I98 HydrophobicContact CB-CG1 4.38Å
12V91.7Very high84.1Confident33 Ų3380.9 Ų80.920%0.241%0.406CS..EExtended strand (participates in β ladder)trans-123.7115.2174.3174.20000108.5V4 V9 T14 T71 L72 L73 I74V4-V12 HydrophobicContact CG2-CG2 4.46Å; V9-V12 HydrophobicContact CG1-CG2 3.76Å; V12-T14 HydrophobicContact CG1-CG2 4.21Å; V12-T71 HydrophobicContact CG2-CG2 3.94Å; V12-L72 PolarHBondContact N-O 2.76Å; V12-L73 HydrophobicContact CB-CD2 3.73Å; V12-L73 HydrophobicContact CG1-CD2 4.07Å; V12-L73 HydrophobicContact CG2-CD2 4.37Å; V12-I74 PolarHBondContact O-N 3.16Å; V12-I74 VanDerWaalsContact O-N 3.07Å
13L92.6Very high85Confident67 Ų6782 Ų8235%0.35141%0.405SS..EExtended strand (participates in β ladder)trans-101.1123.2172-55.8-179.5000108.6I74 I87 I90 M94L13-I74 WeakPolarHBondContact CA-O 3.38Å; L13-I74 HydrophobicContact CD2-CB 3.78Å; L13-I74 HydrophobicContact CD2-CD1 4.09Å; L13-I74 HydrophobicContact CD2-CG1 4.23Å; L13-I87 HydrophobicContact CD1-CD1 4.44Å; L13-I90 HydrophobicContact CD2-CG2 4.32Å; L13-M94 HydrophobicContact CD1-SD 4.38Å
14T92.7Very high86.1Confident31 Ų3175 Ų7519%0.1938%0.38CS..EExtended strand (participates in β ladder)trans-102.2138.1176.359.30000109.9V12 T26 I30 I74 T75 L76V12-T14 HydrophobicContact CG1-CG2 4.21Å; T14-T26 HydrophobicContact CG2-CG2 4.17Å; T14-T26 VanDerWaalsContact OG1-CG2 3.3Å; T14-T26 WeakPolarHBondContact OG1-CG2 3.27Å; T14-I30 HydrophobicContact CG2-CD1 4.29Å; T14-I74 PolarHBondContact N-O 2.94Å; T14-T75 WeakPolarHBondContact OG1-CA 3.48Å; T14-L76 WeakPolarHBondContact O-CA 3.41Å; T14-L76 VanDerWaalsContact O-CB 3.31Å; T14-L76 WeakPolarHBondContact O-CB 3.44Å; T14-L76 PolarHBondContact O-N 2.83Å
15L91.1Very high87.2Confident119 Ų11978 Ų7862%0.62340%0.398SS*.EExtended strand (participates in β ladder)trans-112.4119.2-178.8-59173.1000109.4L76 V83L15-L76 HydrophobicContact CD2-CB 3.82Å; L15-L76 HydrophobicContact CD2-CD1 3.86Å; L15-V83 HydrophobicContact CD2-CG1 3.9Å; L15-V83 HydrophobicContact CD2-CG2 3.8Å
16G90.5Very high88.4Confident11 Ų1176 Ų7611%0.11338%0.379CS..SBendtrans82.5175.7178.400000114.6T18 T26 L76 P77 G78G16-T18 VanDerWaalsContact C-N 3.28Å; G16-T26 WeakPolarHBondContact O-CB 3.47Å; G16-T26 PolarHBondContact O-OG1 3Å; G16-L76 PolarHBondContact N-O 3.47Å; G16-P77 PolarHBondContact N-O 3.07Å; G16-G78 VanDerWaalsContact CA-CA 3.44Å
17G91.7Very high89.5Confident17 Ų1773.6 Ų73.618%0.17536%0.362CS..  trans75.616.4-173.900000114.2D24 V25 T26G17-D24 WeakPolarHBondContact CA-OD1 3.49Å; G17-D24 CarbonylContact O-C 3.5Å; G17-D24 VanDerWaalsContact O-C 3.32Å; G17-D24 WeakPolarHBondContact O-CA 3.1Å; G17-D24 WeakPolarHBondContact O-CB 3.42Å; G17-V25 PolarHBondContact O-N 2.81Å; G17-T26 WeakPolarHBondContact CA-OG1 3.49Å; G17-T26 WeakPolarHBondContact O-CB 3.33Å; G17-T26 PolarHBondContact O-N 2.67Å; G17-T26 VanDerWaalsContact O-N 3.15Å
18T93.3Very high90.7Very high5 Ų568.8 Ų68.83%0.03135%0.349CS..  trans-100.92.2-179.362.90000113.2G16 S61 R62 L76G16-T18 VanDerWaalsContact C-N 3.28Å; T18-S61 CarbonylContact O-C 3.45Å; T18-R62 PolarHBondContact O-N 2.82Å; T18-L76 WeakPolarHBondContact CG2-O 3.35Å
19G90.6Very high91.4Very high20 Ų2064.4 Ų64.421%0.20633%0.33CS..SBendtrans-79.7-163.917900000113.7D24 R62G19-D24 VanDerWaalsContact CA-CG 3.48Å; G19-D24 VanDerWaalsContact CA-OD2 3.31Å; G19-D24 WeakPolarHBondContact CA-OD2 3.49Å; G19-D24 VanDerWaalsContact N-CG 3.27Å; G19-D24 PolarHBondContact N-OD1 2.81Å; G19-D24 WeakPolarHBondContact O-CB 3.35Å; G19-R62 PolarHBondContact O-NE 3.08Å; G19-R62 PolarHBondContact O-NH2 2.89Å
20L91.4Very high91.7Very high128 Ų12863.2 Ų63.267%0.6732%0.323SS*.SBendtrans-99.4-3.1179-63.2176.5000113.7L60L20-L60 HydrophobicContact CD1-CB 4.24Å; L20-L60 HydrophobicContact CD1-CD1 4.48Å; L20-L60 HydrophobicContact CD1-CD2 4.06Å; L20-L60 HydrophobicContact CD1-CG 4.49Å
21S90.4Very high91.9Very high48 Ų4862.5 Ų62.534%0.33632%0.321SS..SBendtrans-76.4157.1-176760000111.3R23 D24S21-R23 PolarHBondContact O-N 2.9Å; S21-R23 WeakPolarHBondContact OG-CG 3.36Å; S21-D24 VanDerWaalsContact CB-OD2 3.3Å; S21-D24 WeakPolarHBondContact CB-OD2 3.28Å; S21-D24 PolarHBondContact N-OD2 3.04Å; S21-D24 WeakPolarHBondContact O-CB 3.42Å; S21-D24 PolarHBondContact O-N 2.79Å; S21-D24 VanDerWaalsContact OG-CG 3.29Å; S21-D24 PolarHBondContact OG-OD2 3.47Å
22R88.3Confident91.9Very high254 Ų25469 Ų6996%0.95835%0.347SS*.THydrogen-bonded Turntrans-58.1-21.2-179.9-70.1-174.1-179.6-177.90.2114.5
23R91Very high91.9Very high216 Ų21670.5 Ų70.582%0.81535%0.353SS*.THydrogen-bonded Turntrans-85.6-15.4176.160.2171.1-174.7-177.42.9113.1S21 V25S21-R23 PolarHBondContact O-N 2.9Å; S21-R23 WeakPolarHBondContact OG-CG 3.36Å; R23-V25 PolarHBondContact O-N 2.76Å; R23-V25 VanDerWaalsContact O-N 3.16Å
24D91.6Very high91.7Very high28 Ų2867.5 Ų67.515%0.1534%0.338CS..  trans-8191.7178-66.5-59.6000108.6G17 G19 S21 R62G17-D24 WeakPolarHBondContact CA-OD1 3.49Å; G17-D24 CarbonylContact O-C 3.5Å; G17-D24 VanDerWaalsContact O-C 3.32Å; G17-D24 WeakPolarHBondContact O-CA 3.1Å; G17-D24 WeakPolarHBondContact O-CB 3.42Å; G19-D24 VanDerWaalsContact CA-CG 3.48Å; G19-D24 VanDerWaalsContact CA-OD2 3.31Å; G19-D24 WeakPolarHBondContact CA-OD2 3.49Å; G19-D24 VanDerWaalsContact N-CG 3.27Å; G19-D24 PolarHBondContact N-OD1 2.81Å; G19-D24 WeakPolarHBondContact O-CB 3.35Å; S21-D24 VanDerWaalsContact CB-OD2 3.3Å; S21-D24 WeakPolarHBondContact CB-OD2 3.28Å; S21-D24 PolarHBondContact N-OD2 3.04Å; S21-D24 WeakPolarHBondContact O-CB 3.42Å; S21-D24 PolarHBondContact O-N 2.79Å; S21-D24 VanDerWaalsContact OG-CG 3.29Å; S21-D24 PolarHBondContact OG-OD2 3.47Å; D24-R62 PolarHBondContact O-NH2 3.36Å
25V94.1Very high91.4Very high67 Ų6769 Ų6941%0.40635%0.35SS..  trans-119.9-0.9-178.3-64.60000113G17 R23 S27 D28 I29G17-V25 PolarHBondContact O-N 2.81Å; R23-V25 PolarHBondContact O-N 2.76Å; R23-V25 VanDerWaalsContact O-N 3.16Å; V25-S27 VanDerWaalsContact C-N 3.32Å; V25-S27 PolarHBondContact O-N 3.02Å; V25-D28 PolarHBondContact O-N 3.18Å; V25-I29 HydrophobicContact CB-CD1 4.23Å; V25-I29 HydrophobicContact CG2-CD1 3.75Å; V25-I29 WeakPolarHBondContact O-CG1 3.26Å; V25-I29 PolarHBondContact O-N 2.84Å
26T94.4Very high91.2Very high33 Ų3370.6 Ų70.620%0.20235%0.354CS..Hα-helixtrans-59.6-44.2-173.7-570000111.4T14 G16 G17 D28 I29 I30 T75T14-T26 HydrophobicContact CG2-CG2 4.17Å; T14-T26 VanDerWaalsContact OG1-CG2 3.3Å; T14-T26 WeakPolarHBondContact OG1-CG2 3.27Å; G16-T26 WeakPolarHBondContact O-CB 3.47Å; G16-T26 PolarHBondContact O-OG1 3Å; G17-T26 WeakPolarHBondContact CA-OG1 3.49Å; G17-T26 WeakPolarHBondContact O-CB 3.33Å; G17-T26 PolarHBondContact O-N 2.67Å; G17-T26 VanDerWaalsContact O-N 3.15Å; T26-D28 PolarHBondContact O-N 3.3Å; T26-I29 PolarHBondContact O-N 2.64Å; T26-I30 HydrophobicContact CG2-CG1 4.41Å; T26-I30 WeakPolarHBondContact O-CG1 3.42Å; T26-I30 PolarHBondContact O-N 2.87Å; T26-T75 HydrophobicContact CG2-CG2 4.08Å
27S94.3Very high91Very high1 Ų176.1 Ų76.11%0.00738%0.381CS..Hα-helixtrans-61.8-42.9-180-52.70000112.2V25 I30 L31 R62V25-S27 VanDerWaalsContact C-N 3.32Å; V25-S27 PolarHBondContact O-N 3.02Å; S27-I30 PolarHBondContact O-N 2.64Å; S27-L31 WeakPolarHBondContact O-CG 3.2Å; S27-L31 PolarHBondContact O-N 3.49Å; S27-R62 VanDerWaalsContact CB-O 3.26Å; S27-R62 WeakPolarHBondContact CB-O 3.22Å; S27-R62 PolarHBondContact OG-O 3.38Å
28D92.9Very high91.1Very high69 Ų6979.1 Ų79.137%0.36939%0.39SS..Hα-helixtrans-67.9-43.8-179-52.8-51.8000110.7V25 T26 I30 L31 E32 R62V25-D28 PolarHBondContact O-N 3.18Å; T26-D28 PolarHBondContact O-N 3.3Å; D28-I30 VanDerWaalsContact C-N 3.3Å; D28-I30 PolarHBondContact O-N 3.49Å; D28-L31 WeakPolarHBondContact O-CB 3.45Å; D28-L31 PolarHBondContact O-N 3.46Å; D28-E32 PolarHBondContact O-N 3.32Å; D28-R62 IonicContact OD1-NH1 3.25Å; D28-R62 PolarHBondContact OD1-NH1 3.19Å; D28-R62 IonicContact OD2-CZ 2.86Å; D28-R62 IonicContact OD2-NH1 3.41Å; D28-R62 PolarHBondContact OD2-NH1 3.27Å; D28-R62 IonicContact OD2-NH2 2.96Å
29I92.5Very high91.2Very high74 Ų7481.9 Ų81.938%0.37940%0.4SS..Hα-helixtrans-61-38.6175.9-69.3170.3000111.6M1 V25 T26 L33M1-I29 HydrophobicContact CE-CG2 3.5Å; M1-I29 VanDerWaalsContact CE-CG2 3.5Å; V25-I29 HydrophobicContact CB-CD1 4.23Å; V25-I29 HydrophobicContact CG2-CD1 3.75Å; V25-I29 WeakPolarHBondContact O-CG1 3.26Å; V25-I29 PolarHBondContact O-N 2.84Å; T26-I29 PolarHBondContact O-N 2.64Å; I29-L33 PolarHBondContact O-N 3.43Å
30I91.7Very high91.4Very high3 Ų383.5 Ų83.52%0.01540%0.404CS..Hα-helixtrans-72-38.3177.6-64.6-77000110.7M1 T14 T26 S27 D28 E32 L33 V34 V64 L73 T75M1-I30 HydrophobicContact CE-CD1 3.66Å; M1-I30 HydrophobicContact CE-CG1 4.42Å; T14-I30 HydrophobicContact CG2-CD1 4.29Å; T26-I30 HydrophobicContact CG2-CG1 4.41Å; T26-I30 WeakPolarHBondContact O-CG1 3.42Å; T26-I30 PolarHBondContact O-N 2.87Å; S27-I30 PolarHBondContact O-N 2.64Å; D28-I30 VanDerWaalsContact C-N 3.3Å; D28-I30 PolarHBondContact O-N 3.49Å; I30-E32 VanDerWaalsContact C-N 3.3Å; I30-E32 PolarHBondContact O-N 3.47Å; I30-L33 PolarHBondContact O-N 3.27Å; I30-L33 VanDerWaalsContact O-N 3.15Å; I30-V34 HydrophobicContact CG2-CG2 4.28Å; I30-V34 WeakPolarHBondContact O-CG2 3.43Å; I30-V34 PolarHBondContact O-N 2.82Å; I30-V64 HydrophobicContact CB-CG1 4.29Å; I30-V64 HydrophobicContact CG2-CB 4.17Å; I30-V64 HydrophobicContact CG2-CG1 3.65Å; I30-L73 HydrophobicContact CD1-CB 4.43Å; I30-L73 HydrophobicContact CD1-CD2 3.92Å; I30-L73 HydrophobicContact CG2-CB 4.16Å; I30-T75 HydrophobicContact CB-CG2 4.17Å; I30-T75 HydrophobicContact CG1-CG2 3.82Å; I30-T75 HydrophobicContact CG2-CG2 4.4Å
31L92.1Very high91.5Very high61 Ų6180.5 Ų80.532%0.31939%0.392SS..Hα-helixtrans-62.2-35.6174.5-76.7167.9000112.6S27 D28 L33 V34 V64S27-L31 WeakPolarHBondContact O-CG 3.2Å; S27-L31 PolarHBondContact O-N 3.49Å; D28-L31 WeakPolarHBondContact O-CB 3.45Å; D28-L31 PolarHBondContact O-N 3.46Å; L31-L33 VanDerWaalsContact C-N 3.27Å; L31-L33 PolarHBondContact O-N 3.03Å; L31-V34 VanDerWaalsContact O-O 3.08Å; L31-V64 HydrophobicContact CD1-CG2 3.98Å; L31-V64 HydrophobicContact CD2-CG1 3.65Å; L31-V64 HydrophobicContact CD2-CG2 4.1Å; L31-V64 HydrophobicContact CG-CB 4.44Å; L31-V64 HydrophobicContact CG-CG1 3.81Å; L31-V64 HydrophobicContact CG-CG2 3.74Å
32E92.1Very high91.5Very high165 Ų16580.4 Ų80.477%0.77140%0.399SS*.Hα-helixtrans-65.8-29.8174.7-75.2179.3179.400112.8D28 I30D28-E32 PolarHBondContact O-N 3.32Å; I30-E32 VanDerWaalsContact C-N 3.3Å; I30-E32 PolarHBondContact O-N 3.47Å
33L89.8Confident91.8Very high63 Ų6369.5 Ų69.533%0.3336%0.359SS..Hα-helixtrans-84.1-30.4178.5-74.3-151.6000114.4M1 V4 I29 I30 L31 C68 L73M1-L33 HydrophobicContact CB-CD1 4.3Å; M1-L33 HydrophobicContact CE-CB 4.37Å; M1-L33 HydrophobicContact CE-CD1 3.07Å; M1-L33 HydrophobicContact CE-CG 3.49Å; M1-L33 VanDerWaalsContact CE-CG 3.49Å; M1-L33 HydrophobicContact CG-CD1 3.82Å; M1-L33 HydrophobicContact SD-CD1 3.2Å; M1-L33 WeakPolarHBondContact SD-CD1 3.43Å; M1-L33 HydrophobicContact SD-CG 4.25Å; V4-L33 HydrophobicContact CG2-CD1 4.46Å; I29-L33 PolarHBondContact O-N 3.43Å; I30-L33 PolarHBondContact O-N 3.27Å; I30-L33 VanDerWaalsContact O-N 3.15Å; L31-L33 VanDerWaalsContact C-N 3.27Å; L31-L33 PolarHBondContact O-N 3.03Å; L33-C68 PolarHBondContact O-SG 3.45Å; L33-L73 HydrophobicContact CB-CD1 4.49Å
34V89.7Confident92Very high5 Ų559.8 Ų59.83%0.0332%0.323CS..SBendtrans-96.7114.8-175.3175.20000108.9I30 L31 Q38 R39 C68 L73I30-V34 HydrophobicContact CG2-CG2 4.28Å; I30-V34 WeakPolarHBondContact O-CG2 3.43Å; I30-V34 PolarHBondContact O-N 2.82Å; L31-V34 VanDerWaalsContact O-O 3.08Å; V34-Q38 HydrophobicContact CG1-CB 4.05Å; V34-R39 HydrophobicContact CG1-CG 4.17Å; V34-C68 HydrophobicContact CG2-CB 4.47Å; V34-L73 HydrophobicContact CG2-CB 4.47Å; V34-L73 HydrophobicContact CG2-CD1 3.69Å
35S86.7Confident92.1Very high63 Ų6364.8 Ų64.844%0.44135%0.345SS..  trans-61.3148.9172.658.40000111N37 Q38 R39S35-N37 VanDerWaalsContact CB-OD1 3.32Å; S35-N37 WeakPolarHBondContact CB-OD1 3.27Å; S35-N37 PolarHBondContact O-N 3.09Å; S35-N37 PolarHBondContact OG-OD1 3.15Å; S35-Q38 WeakPolarHBondContact O-CA 3.43Å; S35-Q38 PolarHBondContact O-N 3.21Å; S35-Q38 VanDerWaalsContact OG-CG 3.29Å; S35-Q38 WeakPolarHBondContact OG-CG 3.46Å; S35-R39 PolarHBondContact O-N 2.85Å
36Q85.5Confident92Very high152 Ų15264.2 Ų64.271%0.7134%0.344SS*.G310 helixtrans-53.4-35.6-175-74.2-68.8-14.500113.7Q38 R39Q36-Q38 VanDerWaalsContact C-N 3.28Å; Q36-Q38 PolarHBondContact O-N 2.8Å; Q36-R39 WeakPolarHBondContact O-CB 3.38Å; Q36-R39 PolarHBondContact O-N 3.48Å
37N88.1Confident92Very high127 Ų12762.6 Ų62.668%0.67934%0.335SS*.G310 helixtrans-75.9-10.1177.566-21.3000114.7S35S35-N37 VanDerWaalsContact CB-OD1 3.32Å; S35-N37 WeakPolarHBondContact CB-OD1 3.27Å; S35-N37 PolarHBondContact O-N 3.09Å; S35-N37 PolarHBondContact OG-OD1 3.15Å
38Q92.8Very high92.1Very high80 Ų8065.8 Ų65.837%0.37435%0.347SS..G310 helixtrans-1066.2176.4-63.3-61.8-45.900112.2V34 S35 Q36 G66 V67V34-Q38 HydrophobicContact CG1-CB 4.05Å; S35-Q38 WeakPolarHBondContact O-CA 3.43Å; S35-Q38 PolarHBondContact O-N 3.21Å; S35-Q38 VanDerWaalsContact OG-CG 3.29Å; S35-Q38 WeakPolarHBondContact OG-CG 3.46Å; Q36-Q38 VanDerWaalsContact C-N 3.28Å; Q36-Q38 PolarHBondContact O-N 2.8Å; Q38-G66 CarbonylContact O-C 3.6Å; Q38-G66 WeakPolarHBondContact O-CA 3.29Å; Q38-V67 HydrophobicContact CB-CB 4.4Å; Q38-V67 WeakPolarHBondContact CB-O 3.46Å; Q38-V67 PolarHBondContact O-N 3.08Å
39R95.1Very high92.1Very high62 Ų6265.4 Ų65.423%0.23435%0.35CS..BIsolated β-bridgetrans-65.9141.7170.6-75.6-76.1-56.9-79.6-6.5110.3V34 S35 Q36 P41 E44V34-R39 HydrophobicContact CG1-CG 4.17Å; S35-R39 PolarHBondContact O-N 2.85Å; Q36-R39 WeakPolarHBondContact O-CB 3.38Å; Q36-R39 PolarHBondContact O-N 3.48Å; R39-P41 WeakPolarHBondContact O-CD 3.21Å; R39-E44 IonicContact CZ-OE1 3.02Å; R39-E44 IonicContact CZ-OE2 3.22Å; R39-E44 IonicContact NE-OE1 3.08Å; R39-E44 PolarHBondContact NE-OE1 2.98Å; R39-E44 IonicContact NH2-OE1 3.62Å; R39-E44 PolarHBondContact NH2-OE1 3.3Å; R39-E44 IonicContact NH2-OE2 2.88Å; R39-E44 PolarHBondContact NH2-OE2 3.16Å
40L94.6Very high92.1Very high55 Ų5563.5 Ų63.529%0.28834%0.34SS..  trans-115.668.1176.6-64.2174.8000110.2G42 I43 A65 V67 L72L40-G42 PolarHBondContact O-N 3.26Å; L40-G42 VanDerWaalsContact O-N 3.11Å; L40-I43 HydrophobicContact CB-CD1 4.16Å; L40-I43 HydrophobicContact CB-CG1 4.34Å; L40-I43 HydrophobicContact CD1-CD1 3.9Å; L40-I43 PolarHBondContact O-N 2.97Å; L40-A65 HydrophobicContact CB-CB 4.16Å; L40-A65 PolarHBondContact N-O 3.4Å; L40-V67 HydrophobicContact CD1-CG2 4Å; L40-L72 HydrophobicContact CD1-CD1 3.58Å
41P93.7Very high92.2Very high64 Ų6463.7 Ų63.742%0.41634%0.341SS..Hα-helixtrans-60.6-26.6-174.225-34.5000113R39 I43 E44 H45R39-P41 WeakPolarHBondContact O-CD 3.21Å; P41-I43 VanDerWaalsContact C-N 3.29Å; P41-I43 PolarHBondContact O-N 3.06Å; P41-E44 WeakPolarHBondContact O-CB 3.42Å; P41-E44 PolarHBondContact O-N 2.95Å; P41-E44 VanDerWaalsContact O-N 3.14Å; P41-H45 PolarHBondContact O-CD2 3.14Å; P41-H45 PolarHBondContact O-N 2.9Å
42G91.4Very high92.2Very high47 Ų4765 Ų6549%0.48535%0.348SS..Hα-helixtrans-59.9-35.8175.100000113.8L40 S46L40-G42 PolarHBondContact O-N 3.26Å; L40-G42 VanDerWaalsContact O-N 3.11Å; G42-S46 PolarHBondContact O-N 3.03Å; G42-S46 VanDerWaalsContact O-N 3.09Å; G42-S46 PolarHBondContact O-OG 3.24Å
43I93.7Very high92.1Very high24 Ų2464 Ų6412%0.12334%0.344CS..Hα-helixtrans-69-43.4174.6-63.7-178.6000109.6L40 P41 H45 S46 L47 A65 I74 V93L40-I43 HydrophobicContact CB-CD1 4.16Å; L40-I43 HydrophobicContact CB-CG1 4.34Å; L40-I43 HydrophobicContact CD1-CD1 3.9Å; L40-I43 PolarHBondContact O-N 2.97Å; P41-I43 VanDerWaalsContact C-N 3.29Å; P41-I43 PolarHBondContact O-N 3.06Å; I43-H45 PolarHBondContact O-N 3.49Å; I43-S46 WeakPolarHBondContact O-CB 3.46Å; I43-S46 PolarHBondContact O-N 3.05Å; I43-L47 HydrophobicContact CG2-CD1 4.27Å; I43-L47 WeakPolarHBondContact O-CG 3.43Å; I43-L47 PolarHBondContact O-N 2.8Å; I43-A65 HydrophobicContact CB-CB 3.84Å; I43-A65 HydrophobicContact CD1-CB 4.5Å; I43-A65 HydrophobicContact CG2-CB 3.83Å; I43-I74 HydrophobicContact CD1-CD1 4.32Å; I43-I74 HydrophobicContact CG2-CD1 4.23Å; I43-I74 HydrophobicContact CG2-CG2 4.34Å; I43-V93 HydrophobicContact CD1-CG2 4.26Å; I43-V93 HydrophobicContact CG1-CG2 4.34Å
44E94.7Very high92.1Very high13 Ų1364.5 Ų64.56%0.06135%0.347CS..Hα-helixtrans-61.1-46.3178.4-57.5167.2-171.700111.3R39 P41 S46 L47 Y48 F63 A65R39-E44 IonicContact CZ-OE1 3.02Å; R39-E44 IonicContact CZ-OE2 3.22Å; R39-E44 IonicContact NE-OE1 3.08Å; R39-E44 PolarHBondContact NE-OE1 2.98Å; R39-E44 IonicContact NH2-OE1 3.62Å; R39-E44 PolarHBondContact NH2-OE1 3.3Å; R39-E44 IonicContact NH2-OE2 2.88Å; R39-E44 PolarHBondContact NH2-OE2 3.16Å; P41-E44 WeakPolarHBondContact O-CB 3.42Å; P41-E44 PolarHBondContact O-N 2.95Å; P41-E44 VanDerWaalsContact O-N 3.14Å; E44-S46 VanDerWaalsContact C-N 3.29Å; E44-S46 PolarHBondContact O-N 3.2Å; E44-L47 WeakPolarHBondContact O-CB 3.41Å; E44-L47 PolarHBondContact O-N 3.18Å; E44-L47 VanDerWaalsContact O-N 3.15Å; E44-Y48 WeakPolarHBondContact O-CD2 3.48Å; E44-Y48 PolarHBondContact O-N 3.11Å; E44-F63 HydrophobicContact CB-CB 4.43Å; E44-A65 HydrophobicContact CG-CB 3.96Å; E44-A65 PolarHBondContact OE1-N 3.46Å
45H94.1Very high92.1Very high132 Ų13266.8 Ų66.861%0.61136%0.361SS*.Hα-helixtrans-58.8-39.4174.3-82.2-71.6000112.5P41 I43 L47 Y48 S49P41-H45 PolarHBondContact O-CD2 3.14Å; P41-H45 PolarHBondContact O-N 2.9Å; I43-H45 PolarHBondContact O-N 3.49Å; H45-L47 VanDerWaalsContact C-N 3.34Å; H45-Y48 PolarHBondContact O-N 3.19Å; H45-S49 WeakPolarHBondContact O-CB 3.33Å; H45-S49 PolarHBondContact O-N 2.99Å
46S92.9Very high92.3Very high55 Ų5568.5 Ų68.539%0.38537%0.37SS..Hα-helixtrans-65.3-40.2177-57.20000111.4G42 I43 E44 S49 I50G42-S46 PolarHBondContact O-N 3.03Å; G42-S46 VanDerWaalsContact O-N 3.09Å; G42-S46 PolarHBondContact O-OG 3.24Å; I43-S46 WeakPolarHBondContact O-CB 3.46Å; I43-S46 PolarHBondContact O-N 3.05Å; E44-S46 VanDerWaalsContact C-N 3.29Å; E44-S46 PolarHBondContact O-N 3.2Å; S46-S49 PolarHBondContact O-N 2.89Å; S46-I50 WeakPolarHBondContact O-CG2 3.31Å; S46-I50 PolarHBondContact O-N 3.12Å; S46-I50 VanDerWaalsContact O-N 3.09Å
47L94.5Very high92.4Very high0 Ų067.1 Ų67.10%037%0.365CS..Hα-helixtrans-66-40174.5-68.5175.2000112.3I43 E44 H45 I50 S51 F63 I74 L76 C86 I90I43-L47 HydrophobicContact CG2-CD1 4.27Å; I43-L47 WeakPolarHBondContact O-CG 3.43Å; I43-L47 PolarHBondContact O-N 2.8Å; E44-L47 WeakPolarHBondContact O-CB 3.41Å; E44-L47 PolarHBondContact O-N 3.18Å; E44-L47 VanDerWaalsContact O-N 3.15Å; H45-L47 VanDerWaalsContact C-N 3.34Å; L47-I50 WeakPolarHBondContact O-CG2 3.5Å; L47-S51 VanDerWaalsContact O-CB 3.23Å; L47-S51 WeakPolarHBondContact O-CB 3.23Å; L47-S51 PolarHBondContact O-N 3.23Å; L47-S51 PolarHBondContact O-OG 3.13Å; L47-F63 HydrophobicContact CB-CB 4.4Å; L47-F63 HydrophobicContact CB-CD1 4.38Å; L47-F63 HydrophobicContact CB-CD2 3.65Å; L47-F63 HydrophobicContact CB-CE2 3.94Å; L47-F63 HydrophobicContact CB-CG 3.88Å; L47-F63 HydrophobicContact CB-CZ 4.43Å; L47-F63 HydrophobicContact CD1-CB 4.16Å; L47-F63 HydrophobicContact CD1-CD1 4.16Å; L47-F63 HydrophobicContact CD1-CG 4.09Å; L47-I74 HydrophobicContact CD1-CG2 3.97Å; L47-L76 HydrophobicContact CD2-CD2 4.15Å; L47-C86 HydrophobicContact CD2-CB 3.62Å; L47-I90 HydrophobicContact CD2-CD1 4.12Å; L47-I90 HydrophobicContact CD2-CG1 4.01Å
48Y95.3Very high92.5Very high67 Ų6761.2 Ų61.226%0.26334%0.335SS..Hα-helixtrans-62.4-47.6172-79-65.1000111.8E44 H45 I50 S51 L52 S61 F63E44-Y48 WeakPolarHBondContact O-CD2 3.48Å; E44-Y48 PolarHBondContact O-N 3.11Å; H45-Y48 PolarHBondContact O-N 3.19Å; Y48-I50 PolarHBondContact O-N 2.81Å; Y48-S51 PolarHBondContact O-N 2.88Å; Y48-L52 WeakPolarHBondContact O-CB 3.47Å; Y48-L52 VanDerWaalsContact O-CG 3.31Å; Y48-L52 WeakPolarHBondContact O-CG 3.47Å; Y48-L52 PolarHBondContact O-N 2.9Å; Y48-S61 WeakPolarHBondContact CE1-O 3.49Å; Y48-S61 PolarHBondContact OH-O 2.98Å; Y48-F63 AromaticContact CD1-CD2 3.93Å; Y48-F63 HydrophobicContact CD1-CD2 3.93Å; Y48-F63 HydrophobicContact CD1-CE2 4.15Å; Y48-F63 HydrophobicContact CD2-CD2 4.23Å; Y48-F63 AromaticContact CE1-CD2 3.97Å; Y48-F63 HydrophobicContact CE1-CD2 3.97Å; Y48-F63 HydrophobicContact CE1-CE2 4.39Å; Y48-F63 HydrophobicContact CE2-CB 4.47Å; Y48-F63 HydrophobicContact CE2-CD2 4.24Å; Y48-F63 HydrophobicContact CG-CD2 4.07Å
49S93.2Very high92.4Very high61 Ų6160.2 Ų60.243%0.42734%0.34SS..Hα-helixtrans-57.6-50.5-178.7-175.50000111.8H45 S46 S51 L52 Q53H45-S49 WeakPolarHBondContact O-CB 3.33Å; H45-S49 PolarHBondContact O-N 2.99Å; S46-S49 PolarHBondContact O-N 2.89Å; S49-S51 VanDerWaalsContact C-N 3.35Å; S49-S51 PolarHBondContact O-N 3.13Å; S49-L52 PolarHBondContact O-N 3.09Å; S49-Q53 WeakPolarHBondContact O-CG 3.39Å; S49-Q53 PolarHBondContact O-N 3.37Å
50I92.4Very high92.3Very high34 Ų3461.5 Ų61.517%0.17435%0.351CS..Hα-helixtrans-67.2-36.3178.5-167.158.9000112.1S46 L47 Y48 Q53 N54 V89S46-I50 WeakPolarHBondContact O-CG2 3.31Å; S46-I50 PolarHBondContact O-N 3.12Å; S46-I50 VanDerWaalsContact O-N 3.09Å; L47-I50 WeakPolarHBondContact O-CG2 3.5Å; Y48-I50 PolarHBondContact O-N 2.81Å; I50-Q53 PolarHBondContact O-N 2.91Å; I50-N54 PolarHBondContact O-N 3.02Å; I50-N54 PolarHBondContact O-ND2 3.26Å; I50-V89 HydrophobicContact CB-CG2 4.09Å; I50-V89 HydrophobicContact CG1-CG2 4.17Å; I50-V89 HydrophobicContact CG2-CG2 4.04Å
51S93Very high92.1Very high7 Ų759.9 Ų59.95%0.04934%0.344CS..Hα-helixtrans-65.4-43.7177.8-61.60000111.1L47 Y48 S49 N54 T55L47-S51 VanDerWaalsContact O-CB 3.23Å; L47-S51 WeakPolarHBondContact O-CB 3.23Å; L47-S51 PolarHBondContact O-N 3.23Å; L47-S51 PolarHBondContact O-OG 3.13Å; Y48-S51 PolarHBondContact O-N 2.88Å; S49-S51 VanDerWaalsContact C-N 3.35Å; S49-S51 PolarHBondContact O-N 3.13Å; S51-N54 PolarHBondContact O-N 2.98Å; S51-N54 VanDerWaalsContact O-N 3.16Å; S51-T55 PolarHBondContact O-N 3.08Å
52L92.6Very high92.2Very high89 Ų8959.8 Ų59.847%0.46634%0.336SS..Hα-helixtrans-67.4-34.8178.9-74.4170.8000113.1Y48 S49 N54 A59Y48-L52 WeakPolarHBondContact O-CB 3.47Å; Y48-L52 VanDerWaalsContact O-CG 3.31Å; Y48-L52 WeakPolarHBondContact O-CG 3.47Å; Y48-L52 PolarHBondContact O-N 2.9Å; S49-L52 PolarHBondContact O-N 3.09Å; L52-N54 PolarHBondContact O-N 3.14Å; L52-A59 HydrophobicContact CD2-CB 3.9Å
53Q91Very high92.4Very high145 Ų14557.8 Ų57.868%0.67831%0.314SS*.Hα-helixtrans-62.4-27.5172.9-75175.27.500112.7S49 I50S49-Q53 WeakPolarHBondContact O-CG 3.39Å; S49-Q53 PolarHBondContact O-N 3.37Å; I50-Q53 PolarHBondContact O-N 2.91Å
54N89.5Confident92.4Very high73 Ų7356.9 Ų56.939%0.3931%0.309SS..Hα-helixtrans-99.5-31.8-176.6-76.2-83.9000113.5I50 S51 L52 Q85I50-N54 PolarHBondContact O-N 3.02Å; I50-N54 PolarHBondContact O-ND2 3.26Å; S51-N54 PolarHBondContact O-N 2.98Å; S51-N54 VanDerWaalsContact O-N 3.16Å; L52-N54 PolarHBondContact O-N 3.14Å; N54-Q85 PolarHBondContact OD1-NE2 2.91Å
55T88.9Confident92.5Very high53 Ų5356.2 Ų56.233%0.32531%0.306SS..  trans-159.5137.3177.3178.30000111.7S51 M57 G58S51-T55 PolarHBondContact O-N 3.08Å; T55-M57 HydrophobicContact CG2-CB 4.38Å; T55-M57 PolarHBondContact O-N 3.25Å; T55-M57 VanDerWaalsContact O-N 3.13Å; T55-M57 PolarHBondContact OG1-N 3.28Å; T55-G58 PolarHBondContact O-N 3.33Å
56P90.3Very high92.5Very high98 Ų9850 Ų5064%0.63628%0.277SS*.G310 helixtrans-56.4-28.4171.3-23.332.7000113.1G58 A59P56-G58 PolarHBondContact O-N 2.92Å; P56-G58 VanDerWaalsContact O-N 3.16Å; P56-A59 WeakPolarHBondContact O-CB 3.2Å; P56-A59 PolarHBondContact O-N 2.65Å
57M89.5Confident92.6Very high123 Ų12348.1 Ų48.161%0.60626%0.263SS*.G310 helixtrans-65.4-16.5178.7-60.7-61.4100.700113T55 A59 L60T55-M57 HydrophobicContact CG2-CB 4.38Å; T55-M57 PolarHBondContact O-N 3.25Å; T55-M57 VanDerWaalsContact O-N 3.13Å; T55-M57 PolarHBondContact OG1-N 3.28Å; M57-A59 PolarHBondContact O-N 3.25Å; M57-L60 PolarHBondContact O-N 2.79Å; M57-L60 HydrophobicContact SD-CD1 4.37Å
58G88.4Confident92.4Very high4 Ų449 Ų494%0.04127%0.27CS..G310 helixtrans-57.2-27.4173.600000113T55 P56 L60 S61T55-G58 PolarHBondContact O-N 3.33Å; P56-G58 PolarHBondContact O-N 2.92Å; P56-G58 VanDerWaalsContact O-N 3.16Å; G58-L60 PolarHBondContact O-N 3.1Å; G58-L60 VanDerWaalsContact O-N 3.13Å; G58-S61 PolarHBondContact O-N 2.79Å
59A91.3Very high92.1Very high58 Ų5850.7 Ų50.748%0.47928%0.283SS..G310 helixtrans-57.1-25.2174.600000113.7L52 P56 M57L52-A59 HydrophobicContact CD2-CB 3.9Å; P56-A59 WeakPolarHBondContact O-CB 3.2Å; P56-A59 PolarHBondContact O-N 2.65Å; M57-A59 PolarHBondContact O-N 3.25Å
60L92.5Very high91.8Very high90 Ų9051.5 Ų51.547%0.47128%0.28SS..G310 helixtrans-90.1-1-175.6-53.5179.3000113.3L20 M57 G58L20-L60 HydrophobicContact CD1-CB 4.24Å; L20-L60 HydrophobicContact CD1-CD1 4.48Å; L20-L60 HydrophobicContact CD1-CD2 4.06Å; L20-L60 HydrophobicContact CD1-CG 4.49Å; M57-L60 PolarHBondContact O-N 2.79Å; M57-L60 HydrophobicContact SD-CD1 4.37Å; G58-L60 PolarHBondContact O-N 3.1Å; G58-L60 VanDerWaalsContact O-N 3.13Å
61S92.1Very high91.8Very high21 Ų2149.9 Ų49.915%0.14727%0.272CS..  trans-85.9122179.5-62.40000110.9T18 Y48 G58 F63T18-S61 CarbonylContact O-C 3.45Å; Y48-S61 WeakPolarHBondContact CE1-O 3.49Å; Y48-S61 PolarHBondContact OH-O 2.98Å; G58-S61 PolarHBondContact O-N 2.79Å; S61-F63 PolarHBondContact O-N 3.02Å; S61-F63 VanDerWaalsContact O-N 3.13Å
62R94.3Very high91.8Very high61 Ų6149.5 Ų49.523%0.2327%0.269CS..  trans-86.872-179.2-65-176.7-65.1130.60.4111.9T18 G19 D24 S27 D28T18-R62 PolarHBondContact O-N 2.82Å; G19-R62 PolarHBondContact O-NE 3.08Å; G19-R62 PolarHBondContact O-NH2 2.89Å; D24-R62 PolarHBondContact O-NH2 3.36Å; S27-R62 VanDerWaalsContact CB-O 3.26Å; S27-R62 WeakPolarHBondContact CB-O 3.22Å; S27-R62 PolarHBondContact OG-O 3.38Å; D28-R62 IonicContact OD1-NH1 3.25Å; D28-R62 PolarHBondContact OD1-NH1 3.19Å; D28-R62 IonicContact OD2-CZ 2.86Å; D28-R62 IonicContact OD2-NH1 3.41Å; D28-R62 PolarHBondContact OD2-NH1 3.27Å; D28-R62 IonicContact OD2-NH2 2.96Å
63F95.8Very high91.9Very high6 Ų645.3 Ų45.33%0.02625%0.247CC..  trans-67.5138.4179.7-57.3-57.9000112.3E44 L47 Y48 S61 T75 P77E44-F63 HydrophobicContact CB-CB 4.43Å; L47-F63 HydrophobicContact CB-CB 4.4Å; L47-F63 HydrophobicContact CB-CD1 4.38Å; L47-F63 HydrophobicContact CB-CD2 3.65Å; L47-F63 HydrophobicContact CB-CE2 3.94Å; L47-F63 HydrophobicContact CB-CG 3.88Å; L47-F63 HydrophobicContact CB-CZ 4.43Å; L47-F63 HydrophobicContact CD1-CB 4.16Å; L47-F63 HydrophobicContact CD1-CD1 4.16Å; L47-F63 HydrophobicContact CD1-CG 4.09Å; Y48-F63 AromaticContact CD1-CD2 3.93Å; Y48-F63 HydrophobicContact CD1-CD2 3.93Å; Y48-F63 HydrophobicContact CD1-CE2 4.15Å; Y48-F63 HydrophobicContact CD2-CD2 4.23Å; Y48-F63 AromaticContact CE1-CD2 3.97Å; Y48-F63 HydrophobicContact CE1-CD2 3.97Å; Y48-F63 HydrophobicContact CE1-CE2 4.39Å; Y48-F63 HydrophobicContact CE2-CB 4.47Å; Y48-F63 HydrophobicContact CE2-CD2 4.24Å; Y48-F63 HydrophobicContact CG-CD2 4.07Å; S61-F63 PolarHBondContact O-N 3.02Å; S61-F63 VanDerWaalsContact O-N 3.13Å; F63-T75 WeakPolarHBondContact CA-OG1 3.05Å; F63-P77 HydrophobicContact CE1-CB 4.33Å; F63-P77 HydrophobicContact CE1-CG 4.23Å; F63-P77 HydrophobicContact CZ-CG 4.5Å
64V95.3Very high92.1Very high4 Ų438.4 Ų38.42%0.02422%0.215CC..  trans-133.8130.8174.8-177.40000108.5I30 L31 T75I30-V64 HydrophobicContact CB-CG1 4.29Å; I30-V64 HydrophobicContact CG2-CB 4.17Å; I30-V64 HydrophobicContact CG2-CG1 3.65Å; L31-V64 HydrophobicContact CD1-CG2 3.98Å; L31-V64 HydrophobicContact CD2-CG1 3.65Å; L31-V64 HydrophobicContact CD2-CG2 4.1Å; L31-V64 HydrophobicContact CG-CB 4.44Å; L31-V64 HydrophobicContact CG-CG1 3.81Å; L31-V64 HydrophobicContact CG-CG2 3.74Å; V64-T75 HydrophobicContact CB-CG2 4.12Å; V64-T75 PolarHBondContact N-OG1 3.3Å; V64-T75 PolarHBondContact O-N 3.31Å; V64-T75 PolarHBondContact O-OG1 3.42Å
65A95.7Very high92.3Very high0 Ų034.9 Ų34.90%020%0.196CC..EExtended strand (participates in β ladder)trans-133.4143.9172.600000110.7L40 I43 E44 L73 I74L40-A65 HydrophobicContact CB-CB 4.16Å; L40-A65 PolarHBondContact N-O 3.4Å; I43-A65 HydrophobicContact CB-CB 3.84Å; I43-A65 HydrophobicContact CD1-CB 4.5Å; I43-A65 HydrophobicContact CG2-CB 3.83Å; E44-A65 HydrophobicContact CG-CB 3.96Å; E44-A65 PolarHBondContact OE1-N 3.46Å; A65-L73 CarbonylContact C-O 3.51Å; A65-L73 VanDerWaalsContact CA-O 3.26Å; A65-L73 WeakPolarHBondContact CA-O 3.43Å; A65-I74 HydrophobicContact CB-CG1 4.19Å; A65-I74 HydrophobicContact CB-CG2 4.43Å
66G95Very high92.6Very high0 Ų032.4 Ų32.40%018%0.181CC..EExtended strand (participates in β ladder)trans179-176.3177.100000114.5Q38 L73Q38-G66 CarbonylContact O-C 3.6Å; Q38-G66 WeakPolarHBondContact O-CA 3.29Å; G66-L73 PolarHBondContact N-O 2.97Å; G66-L73 PolarHBondContact O-N 2.67Å
67V93.3Very high92.7Very high16 Ų1628 Ų2810%0.09715%0.153CC..EExtended strand (participates in β ladder)trans-117133.1-178.6-172.90000109.9Q38 L40 T71 L72 I101Q38-V67 HydrophobicContact CB-CB 4.4Å; Q38-V67 WeakPolarHBondContact CB-O 3.46Å; Q38-V67 PolarHBondContact O-N 3.08Å; L40-V67 HydrophobicContact CD1-CG2 4Å; V67-T71 WeakPolarHBondContact CA-O 3.38Å; V67-L72 HydrophobicContact CG2-CD1 4.49Å; V67-I101 HydrophobicContact CB-CD1 4.41Å; V67-I101 HydrophobicContact CG1-CD1 4Å; V67-I101 HydrophobicContact CG1-CG1 4.04Å; V67-I101 HydrophobicContact CG1-CG2 3.9Å; V67-I101 HydrophobicContact CG2-CD1 3.52Å; V67-I101 HydrophobicContact CG2-CG1 3.91Å
68C91Very high92.6Very high20 Ų2024.9 Ų24.914%0.13515%0.151CC..EExtended strand (participates in β ladder)trans-138.3126.6172.7-175.10000108.5V4 L33 V34 E70 T71 L73V4-C68 HydrophobicContact CG1-CB 3.84Å; L33-C68 PolarHBondContact O-SG 3.45Å; V34-C68 HydrophobicContact CG2-CB 4.47Å; C68-E70 VanDerWaalsContact C-N 3.35Å; C68-E70 PolarHBondContact O-N 2.98Å; C68-T71 PolarHBondContact N-O 3.28Å; C68-T71 WeakPolarHBondContact O-CA 3.4Å; C68-T71 VanDerWaalsContact O-CB 3.26Å; C68-T71 WeakPolarHBondContact O-CB 3.3Å; C68-T71 PolarHBondContact O-N 2.81Å; C68-L73 HydrophobicContact CB-CD1 3.59Å
69N88.4Confident92.6Very high101 Ų10127.8 Ų27.854%0.5417%0.171SC..THydrogen-bonded Turntrans47.551.1179.3-62.9-31.8000113.9V4 T71V4-N69 HydrophobicContact CG1-CB 4.44Å; V4-N69 WeakPolarHBondContact O-CB 3.15Å; N69-T71 PolarHBondContact O-N 2.92Å; N69-T71 VanDerWaalsContact O-N 3.13Å; N69-T71 PolarHBondContact O-OG1 3.12Å
70E88.6Confident92.5Very high78 Ų7831.1 Ų31.136%0.36419%0.186SC..THydrogen-bonded Turntrans58.120.6-176.5-53.1174.1-172.900115.2C68 I101 K102C68-E70 VanDerWaalsContact C-N 3.35Å; C68-E70 PolarHBondContact O-N 2.98Å; E70-I101 VanDerWaalsContact C-CG2 3.41Å; E70-I101 HydrophobicContact CB-CG2 3.92Å; E70-I101 VanDerWaalsContact O-CG2 3.32Å; E70-I101 WeakPolarHBondContact O-CG2 3.49Å; E70-K102 HydrophobicContact CB-CD 4.45Å; E70-K102 VanDerWaalsContact O-CE 3.28Å; E70-K102 WeakPolarHBondContact O-CE 3.44Å; E70-K102 PolarHBondContact O-NZ 3.1Å; E70-K102 IonicContact OE2-NZ 2.73Å; E70-K102 PolarHBondContact OE2-NZ 2.82Å
71T91Very high92.3Very high0 Ų035.4 Ų35.40%020%0.196CC..EExtended strand (participates in β ladder)trans-115.1128.1176.7-50.80000109.3V9 V12 V67 C68 N69V9-T71 HydrophobicContact CG1-CG2 4.41Å; V9-T71 WeakPolarHBondContact O-CG2 3.45Å; V9-T71 PolarHBondContact O-OG1 3.03Å; V12-T71 HydrophobicContact CG2-CG2 3.94Å; V67-T71 WeakPolarHBondContact CA-O 3.38Å; C68-T71 PolarHBondContact N-O 3.28Å; C68-T71 WeakPolarHBondContact O-CA 3.4Å; C68-T71 VanDerWaalsContact O-CB 3.26Å; C68-T71 WeakPolarHBondContact O-CB 3.3Å; C68-T71 PolarHBondContact O-N 2.81Å; N69-T71 PolarHBondContact O-N 2.92Å; N69-T71 VanDerWaalsContact O-N 3.13Å; N69-T71 PolarHBondContact O-OG1 3.12Å
72L93.3Very high92.2Very high0 Ų035.3 Ų35.30%020%0.196CC..EExtended strand (participates in β ladder)trans-77.2125.6173.9179.363000110.4E10 A11 V12 L40 V67 I74 M94 A97 I98 I101E10-L72 PolarHBondContact O-N 2.77Å; A11-L72 CarbonylContact C-O 3.42Å; A11-L72 VanDerWaalsContact CA-O 3.23Å; A11-L72 WeakPolarHBondContact CA-O 3.4Å; A11-L72 HydrophobicContact CB-CB 4.05Å; V12-L72 PolarHBondContact N-O 2.76Å; L40-L72 HydrophobicContact CD1-CD1 3.58Å; V67-L72 HydrophobicContact CG2-CD1 4.49Å; L72-I74 HydrophobicContact CD1-CD1 4.46Å; L72-I74 HydrophobicContact CD1-CG1 4.33Å; L72-I74 HydrophobicContact CD2-CD1 4.07Å; L72-I74 HydrophobicContact CG-CD1 4.17Å; L72-I74 HydrophobicContact CG-CG1 4.18Å; L72-M94 HydrophobicContact CD2-CG 4Å; L72-A97 HydrophobicContact CD2-CB 3.96Å; L72-I98 HydrophobicContact CD2-CG1 4.42Å; L72-I101 HydrophobicContact CB-CD1 3.89Å; L72-I101 HydrophobicContact CD1-CD1 4.22Å
73L94Very high92.1Very high0 Ų033.6 Ų33.60%019%0.192CC..EExtended strand (participates in β ladder)trans-112.8126.6178.8-68.9162.6000109.4V4 V12 I30 L33 V34 A65 G66 C68V4-L73 HydrophobicContact CG2-CD2 3.85Å; V12-L73 HydrophobicContact CB-CD2 3.73Å; V12-L73 HydrophobicContact CG1-CD2 4.07Å; V12-L73 HydrophobicContact CG2-CD2 4.37Å; I30-L73 HydrophobicContact CD1-CB 4.43Å; I30-L73 HydrophobicContact CD1-CD2 3.92Å; I30-L73 HydrophobicContact CG2-CB 4.16Å; L33-L73 HydrophobicContact CB-CD1 4.49Å; V34-L73 HydrophobicContact CG2-CB 4.47Å; V34-L73 HydrophobicContact CG2-CD1 3.69Å; A65-L73 CarbonylContact C-O 3.51Å; A65-L73 VanDerWaalsContact CA-O 3.26Å; A65-L73 WeakPolarHBondContact CA-O 3.43Å; G66-L73 PolarHBondContact N-O 2.97Å; G66-L73 PolarHBondContact O-N 2.67Å; C68-L73 HydrophobicContact CB-CD1 3.59Å
74I95.2Very high91.8Very high0 Ų036.8 Ų36.80%022%0.215CC..EExtended strand (participates in β ladder)trans-138.5130.5174.6-51.5173.1000110.2V12 L13 T14 I43 L47 A65 L72 I90V12-I74 PolarHBondContact O-N 3.16Å; V12-I74 VanDerWaalsContact O-N 3.07Å; L13-I74 WeakPolarHBondContact CA-O 3.38Å; L13-I74 HydrophobicContact CD2-CB 3.78Å; L13-I74 HydrophobicContact CD2-CD1 4.09Å; L13-I74 HydrophobicContact CD2-CG1 4.23Å; T14-I74 PolarHBondContact N-O 2.94Å; I43-I74 HydrophobicContact CD1-CD1 4.32Å; I43-I74 HydrophobicContact CG2-CD1 4.23Å; I43-I74 HydrophobicContact CG2-CG2 4.34Å; L47-I74 HydrophobicContact CD1-CG2 3.97Å; A65-I74 HydrophobicContact CB-CG1 4.19Å; A65-I74 HydrophobicContact CB-CG2 4.43Å; L72-I74 HydrophobicContact CD1-CD1 4.46Å; L72-I74 HydrophobicContact CD1-CG1 4.33Å; L72-I74 HydrophobicContact CD2-CD1 4.07Å; L72-I74 HydrophobicContact CG-CD1 4.17Å; L72-I74 HydrophobicContact CG-CG1 4.18Å; I74-I90 HydrophobicContact CD1-CD1 4.38Å; I74-I90 HydrophobicContact CD1-CG1 4.41Å; I74-I90 HydrophobicContact CD1-CG2 3.74Å; I74-I90 HydrophobicContact CG2-CD1 3.7Å; I74-I90 HydrophobicContact CG2-CG1 4.46Å
75T95.4Very high91.5Very high0 Ų038.3 Ų38.30%022%0.222CC..EExtended strand (participates in β ladder)trans-90.6134.4171.666.50000111.8T14 T26 I30 F63 V64T14-T75 WeakPolarHBondContact OG1-CA 3.48Å; T26-T75 HydrophobicContact CG2-CG2 4.08Å; I30-T75 HydrophobicContact CB-CG2 4.17Å; I30-T75 HydrophobicContact CG1-CG2 3.82Å; I30-T75 HydrophobicContact CG2-CG2 4.4Å; F63-T75 WeakPolarHBondContact CA-OG1 3.05Å; V64-T75 HydrophobicContact CB-CG2 4.12Å; V64-T75 PolarHBondContact N-OG1 3.3Å; V64-T75 PolarHBondContact O-N 3.31Å; V64-T75 PolarHBondContact O-OG1 3.42Å
76L94.5Very high91.4Very high0 Ų038.3 Ų38.30%022%0.222CC..EExtended strand (participates in β ladder)trans-120.3156176.8-77.9174.5000110.6T14 L15 G16 T18 L47 C86 I87 I90T14-L76 WeakPolarHBondContact O-CA 3.41Å; T14-L76 VanDerWaalsContact O-CB 3.31Å; T14-L76 WeakPolarHBondContact O-CB 3.44Å; T14-L76 PolarHBondContact O-N 2.83Å; L15-L76 HydrophobicContact CD2-CB 3.82Å; L15-L76 HydrophobicContact CD2-CD1 3.86Å; G16-L76 PolarHBondContact N-O 3.47Å; T18-L76 WeakPolarHBondContact CG2-O 3.35Å; L47-L76 HydrophobicContact CD2-CD2 4.15Å; L76-C86 HydrophobicContact CD2-CB 3.41Å; L76-C86 VanDerWaalsContact CD2-CB 3.41Å; L76-I87 HydrophobicContact CD1-CD1 3.65Å; L76-I87 HydrophobicContact CD1-CG1 4.34Å; L76-I90 HydrophobicContact CD1-CD1 3.89Å; L76-I90 HydrophobicContact CD2-CD1 3.36Å; L76-I90 HydrophobicContact CG-CD1 3.75Å
77P91.7Very high91.3Very high7 Ų740.7 Ų40.75%0.04523%0.234CC..  trans-68.6165-179.129.5-29.5000111.4G16 F63 A82 V83G16-P77 PolarHBondContact N-O 3.07Å; F63-P77 HydrophobicContact CE1-CB 4.33Å; F63-P77 HydrophobicContact CE1-CG 4.23Å; F63-P77 HydrophobicContact CZ-CG 4.5Å; P77-A82 HydrophobicContact CB-CB 3.84Å; P77-A82 HydrophobicContact CG-CB 3.38Å; P77-V83 HydrophobicContact CG-CG2 4.41Å; P77-V83 WeakPolarHBondContact O-CG2 3.25Å
78G88Confident91Very high56 Ų5643.1 Ų43.158%0.57725%0.25SS*.SBendtrans-84.4-20.4-175.200000115.4G16G16-G78 VanDerWaalsContact CA-CA 3.44Å
79S88.9Confident90.8Very high65 Ų6543.9 Ų43.946%0.45526%0.255SS..SBendtrans-82.2136.2-17880.70000111.3R81 A82 V83S79-R81 PolarHBondContact O-N 2.72Å; S79-A82 PolarHBondContact O-N 2.65Å; S79-A82 WeakPolarHBondContact OG-CB 3.23Å; S79-A82 PolarHBondContact OG-N 2.9Å; S79-A82 VanDerWaalsContact OG-N 3.1Å; S79-V83 WeakPolarHBondContact O-CG2 3.26Å; S79-V83 PolarHBondContact O-N 2.84Å
80T88.6Confident91Very high128 Ų12839.1 Ų39.179%0.78523%0.229SC*.Hα-helixtrans-52.6-42.1177.644.40000112.2V83 S84T80-V83 PolarHBondContact O-N 2.69Å; T80-S84 PolarHBondContact O-N 3.14Å
81R88.5Confident90.9Very high181 Ų18140.3 Ų40.368%0.68324%0.237SC*.Hα-helixtrans-61.2-51.5175.4-173.2176.9179.41780.4111.8S79 V83 S84 Q85S79-R81 PolarHBondContact O-N 2.72Å; R81-V83 VanDerWaalsContact C-N 3.31Å; R81-V83 PolarHBondContact O-N 3.06Å; R81-S84 PolarHBondContact O-N 2.77Å; R81-S84 PolarHBondContact O-OG 3.17Å; R81-Q85 WeakPolarHBondContact O-CG 3.48Å; R81-Q85 PolarHBondContact O-N 3.44Å
82A89.2Confident90.4Very high18 Ų1846.2 Ų46.215%0.14926%0.26CS..Hα-helixtrans-65.5-35.6-178.600000112.4P77 S79 Q85 C86P77-A82 HydrophobicContact CB-CB 3.84Å; P77-A82 HydrophobicContact CG-CB 3.38Å; S79-A82 PolarHBondContact O-N 2.65Å; S79-A82 WeakPolarHBondContact OG-CB 3.23Å; S79-A82 PolarHBondContact OG-N 2.9Å; S79-A82 VanDerWaalsContact OG-N 3.1Å; A82-Q85 PolarHBondContact O-N 3.31Å; A82-C86 PolarHBondContact O-N 2.82Å; A82-C86 VanDerWaalsContact O-N 3.09Å; A82-C86 PolarHBondContact O-SG 2.95Å
83V92.4Very high90.1Very high25 Ų2548.8 Ų48.815%0.15228%0.275CS..Hα-helixtrans-62.6-47.1173.8174.80000110.8L15 P77 S79 T80 R81 Q85 C86 I87L15-V83 HydrophobicContact CD2-CG1 3.9Å; L15-V83 HydrophobicContact CD2-CG2 3.8Å; P77-V83 HydrophobicContact CG-CG2 4.41Å; P77-V83 WeakPolarHBondContact O-CG2 3.25Å; S79-V83 WeakPolarHBondContact O-CG2 3.26Å; S79-V83 PolarHBondContact O-N 2.84Å; T80-V83 PolarHBondContact O-N 2.69Å; R81-V83 VanDerWaalsContact C-N 3.31Å; R81-V83 PolarHBondContact O-N 3.06Å; V83-Q85 PolarHBondContact O-N 2.88Å; V83-Q85 VanDerWaalsContact O-N 3.17Å; V83-C86 PolarHBondContact O-N 3.45Å; V83-I87 HydrophobicContact CG1-CD1 4.37Å; V83-I87 HydrophobicContact CG1-CG1 3.72Å; V83-I87 VanDerWaalsContact O-CG1 3.28Å; V83-I87 WeakPolarHBondContact O-CG1 3.4Å; V83-I87 PolarHBondContact O-N 3.4Å
84S89.5Confident89.9Confident74 Ų7450.8 Ų50.852%0.51729%0.285SS..Hα-helixtrans-58.8-29178.372.30000113.5T80 R81 P88T80-S84 PolarHBondContact O-N 3.14Å; R81-S84 PolarHBondContact O-N 2.77Å; R81-S84 PolarHBondContact O-OG 3.17Å; S84-P88 WeakPolarHBondContact O-CD 3.42Å
85Q90.4Very high89.4Confident36 Ų3656.7 Ų56.717%0.16831%0.311CS..Hα-helixtrans-77.8-36.5175.6-68.4164.6-23.400112.3N54 R81 A82 V83N54-Q85 PolarHBondContact OD1-NE2 2.91Å; R81-Q85 WeakPolarHBondContact O-CG 3.48Å; R81-Q85 PolarHBondContact O-N 3.44Å; A82-Q85 PolarHBondContact O-N 3.31Å; V83-Q85 PolarHBondContact O-N 2.88Å; V83-Q85 VanDerWaalsContact O-N 3.17Å
86C92Very high88.9Confident0 Ų057.5 Ų57.50%031%0.314CS..Hα-helixtrans-82.3-34.6-176.7-67.30000113.8L47 L76 A82 V83 V89 I90L47-C86 HydrophobicContact CD2-CB 3.62Å; L76-C86 HydrophobicContact CD2-CB 3.41Å; L76-C86 VanDerWaalsContact CD2-CB 3.41Å; A82-C86 PolarHBondContact O-N 2.82Å; A82-C86 VanDerWaalsContact O-N 3.09Å; A82-C86 PolarHBondContact O-SG 2.95Å; V83-C86 PolarHBondContact O-N 3.45Å; C86-V89 WeakPolarHBondContact O-CB 3.46Å; C86-V89 PolarHBondContact O-N 2.94Å; C86-V89 VanDerWaalsContact O-N 3.1Å; C86-I90 PolarHBondContact O-N 2.85Å
87I92.6Very high88.7Confident49 Ų4958.2 Ų58.225%0.25132%0.321SS..Hα-helixtrans-55.7-45.4-175.7-76-71.5000113.2L13 L76 V83 V89 I90 L91L13-I87 HydrophobicContact CD1-CD1 4.44Å; L76-I87 HydrophobicContact CD1-CD1 3.65Å; L76-I87 HydrophobicContact CD1-CG1 4.34Å; V83-I87 HydrophobicContact CG1-CD1 4.37Å; V83-I87 HydrophobicContact CG1-CG1 3.72Å; V83-I87 VanDerWaalsContact O-CG1 3.28Å; V83-I87 WeakPolarHBondContact O-CG1 3.4Å; V83-I87 PolarHBondContact O-N 3.4Å; I87-V89 PolarHBondContact O-N 2.84Å; I87-I90 PolarHBondContact O-N 3.16Å; I87-I90 VanDerWaalsContact O-N 3.14Å; I87-L91 HydrophobicContact CG2-CD1 3.59Å; I87-L91 HydrophobicContact CG2-CG 3.98Å; I87-L91 WeakPolarHBondContact O-CG 3.01Å; I87-L91 PolarHBondContact O-N 3.44Å
88P87.4Confident88.7Confident67 Ų6759 Ų5944%0.43532%0.324SS..Hα-helixtrans-57.9-33.7178.3-26.535.2000113.5S84 R92S84-P88 WeakPolarHBondContact O-CD 3.42Å; P88-R92 WeakPolarHBondContact O-CG 3.41Å; P88-R92 PolarHBondContact O-N 2.8Å
89V88.3Confident88.7Confident37 Ų3757.1 Ų57.122%0.22430%0.3CS..Hα-helixtrans-70.5-43.9178.1179.90000110.6I50 C86 I87I50-V89 HydrophobicContact CB-CG2 4.09Å; I50-V89 HydrophobicContact CG1-CG2 4.17Å; I50-V89 HydrophobicContact CG2-CG2 4.04Å; C86-V89 WeakPolarHBondContact O-CB 3.46Å; C86-V89 PolarHBondContact O-N 2.94Å; C86-V89 VanDerWaalsContact O-N 3.1Å; I87-V89 PolarHBondContact O-N 2.84Å
90I90.6Very high88.7Confident1 Ų159.2 Ų59.21%0.00530%0.303CS..Hα-helixtrans-65.6-46178.1-66.3176.9000111L13 L47 I74 L76 C86 I87 R92 V93 M94L13-I90 HydrophobicContact CD2-CG2 4.32Å; L47-I90 HydrophobicContact CD2-CD1 4.12Å; L47-I90 HydrophobicContact CD2-CG1 4.01Å; I74-I90 HydrophobicContact CD1-CD1 4.38Å; I74-I90 HydrophobicContact CD1-CG1 4.41Å; I74-I90 HydrophobicContact CD1-CG2 3.74Å; I74-I90 HydrophobicContact CG2-CD1 3.7Å; I74-I90 HydrophobicContact CG2-CG1 4.46Å; L76-I90 HydrophobicContact CD1-CD1 3.89Å; L76-I90 HydrophobicContact CD2-CD1 3.36Å; L76-I90 HydrophobicContact CG-CD1 3.75Å; C86-I90 PolarHBondContact O-N 2.85Å; I87-I90 PolarHBondContact O-N 3.16Å; I87-I90 VanDerWaalsContact O-N 3.14Å; I90-R92 PolarHBondContact O-N 3.41Å; I90-R92 VanDerWaalsContact O-N 3.15Å; I90-V93 WeakPolarHBondContact O-CG2 3.29Å; I90-V93 PolarHBondContact O-N 3.17Å; I90-M94 HydrophobicContact CG2-CB 4.01Å; I90-M94 HydrophobicContact CG2-CG 4.44Å; I90-M94 HydrophobicContact CG2-SD 4.13Å; I90-M94 VanDerWaalsContact O-CB 3.22Å; I90-M94 WeakPolarHBondContact O-CB 3.46Å; I90-M94 PolarHBondContact O-N 3.23Å
91L86.7Confident88.8Confident102 Ų10255 Ų5553%0.53428%0.275SS..Hα-helixtrans-60-29.4-176.4-72.2177.2000113I87 V93 M94I87-L91 HydrophobicContact CG2-CD1 3.59Å; I87-L91 HydrophobicContact CG2-CG 3.98Å; I87-L91 WeakPolarHBondContact O-CG 3.01Å; I87-L91 PolarHBondContact O-N 3.44Å; L91-V93 VanDerWaalsContact C-N 3.28Å; L91-V93 PolarHBondContact O-N 3.49Å; L91-M94 HydrophobicContact CD2-CE 3.76Å
92R80.8Confident88.7Confident125 Ų12548.3 Ų48.347%0.47225%0.251SS..Hα-helixtrans-64.8-29.6176.2-73.9175.2-176.2-159.31.3113.5P88 I90 L118 D119P88-R92 WeakPolarHBondContact O-CG 3.41Å; P88-R92 PolarHBondContact O-N 2.8Å; I90-R92 PolarHBondContact O-N 3.41Å; I90-R92 VanDerWaalsContact O-N 3.15Å; R92-L118 HydrophobicContact CG-CD2 4.23Å; R92-D119 IonicContact NH1-OD1 2.7Å
93V87.3Confident88.4Confident54 Ų5449.6 Ų49.633%0.32727%0.266SS..Hα-helixtrans-113.1-24.9-173.4-60.70000113.3I43 I90 L91 K95 H96 A97I43-V93 HydrophobicContact CD1-CG2 4.26Å; I43-V93 HydrophobicContact CG1-CG2 4.34Å; I90-V93 WeakPolarHBondContact O-CG2 3.29Å; I90-V93 PolarHBondContact O-N 3.17Å; L91-V93 VanDerWaalsContact C-N 3.28Å; L91-V93 PolarHBondContact O-N 3.49Å; V93-K95 PolarHBondContact O-N 2.91Å; V93-H96 PolarHBondContact O-N 2.91Å; V93-A97 WeakPolarHBondContact O-CB 3.21Å; V93-A97 PolarHBondContact O-N 2.93Å
94M89.1Confident88.2Confident41 Ų4153.1 Ų53.120%0.20228%0.277CS..Hα-helixtrans-59.7-45.1-171.6-176.4179.277.300112.8L13 L72 I90 L91 H96 A97 I98L13-M94 HydrophobicContact CD1-SD 4.38Å; L72-M94 HydrophobicContact CD2-CG 4Å; I90-M94 HydrophobicContact CG2-CB 4.01Å; I90-M94 HydrophobicContact CG2-CG 4.44Å; I90-M94 HydrophobicContact CG2-SD 4.13Å; I90-M94 VanDerWaalsContact O-CB 3.22Å; I90-M94 WeakPolarHBondContact O-CB 3.46Å; I90-M94 PolarHBondContact O-N 3.23Å; L91-M94 HydrophobicContact CD2-CE 3.76Å; M94-H96 PolarHBondContact O-N 3.35Å; M94-A97 PolarHBondContact O-N 2.61Å; M94-I98 HydrophobicContact CG-CD1 3.95Å; M94-I98 VanDerWaalsContact O-CG1 3.3Å; M94-I98 WeakPolarHBondContact O-CG1 3.16Å; M94-I98 PolarHBondContact O-N 3.29Å
95K85Confident87.7Confident124 Ų12454.6 Ų54.654%0.53928%0.279SS..Hα-helixtrans-61.5-48.2-178.4-166-173.3173.8-159.20111.4V93 I98 H99 E111V93-K95 PolarHBondContact O-N 2.91Å; K95-I98 PolarHBondContact O-N 2.87Å; K95-H99 PolarHBondContact O-CD2 3.06Å; K95-H99 VanDerWaalsContact O-CG 3.29Å; K95-H99 PolarHBondContact O-N 2.81Å; K95-H99 VanDerWaalsContact O-N 3.09Å; K95-E111 WeakPolarHBondContact CD-OE1 3.23Å; K95-E111 WeakPolarHBondContact CE-OE1 3.39Å; K95-E111 VanDerWaalsContact CG-OE1 3.24Å; K95-E111 WeakPolarHBondContact CG-OE1 3.39Å; K95-E111 IonicContact NZ-OE1 2.82Å; K95-E111 PolarHBondContact NZ-OE1 3.49Å
96H86.4Confident87.1Confident17 Ų1758.6 Ų58.68%0.07930%0.297CS..Hα-helixtrans-64-42.8177.5-167.169000112.6V93 M94 I98 H99 Q100 E111 H112 Q115V93-H96 PolarHBondContact O-N 2.91Å; M94-H96 PolarHBondContact O-N 3.35Å; H96-I98 VanDerWaalsContact C-N 3.35Å; H96-I98 PolarHBondContact O-N 3.01Å; H96-H99 PolarHBondContact O-N 3.11Å; H96-Q100 PolarHBondContact NE2-NE2 2.95Å; H96-Q100 WeakPolarHBondContact O-CG 3.47Å; H96-Q100 PolarHBondContact O-N 2.85Å; H96-E111 WeakPolarHBondContact CA-OE2 3.15Å; H96-E111 IonicContact CG-OE2 3.18Å; H96-E111 IonicContact ND1-OE2 3.76Å; H96-E111 PolarHBondContact ND1-OE2 3.47Å; H96-E111 VanDerWaalsContact ND1-OE2 3.11Å; H96-H112 AromaticContact CE1-CE1 3.52Å; H96-H112 AromaticContact CE1-ND1 3.9Å; H96-H112 AromaticContact CE1-NE2 3.77Å; H96-H112 AromaticContact NE2-CE1 3.53Å; H96-Q115 PolarHBondContact CD2-OE1 2.8Å; H96-Q115 VanDerWaalsContact CD2-OE1 3.31Å; H96-Q115 PolarHBondContact NE2-OE1 2.76Å
97A90.3Very high86.4Confident16 Ų1661.1 Ų61.113%0.13231%0.31CS..Hα-helixtrans-59.3-45.2176.200000111.5L72 V93 M94 H99 Q100 I101L72-A97 HydrophobicContact CD2-CB 3.96Å; V93-A97 WeakPolarHBondContact O-CB 3.21Å; V93-A97 PolarHBondContact O-N 2.93Å; M94-A97 PolarHBondContact O-N 2.61Å; A97-H99 PolarHBondContact O-N 3.2Å; A97-Q100 PolarHBondContact O-N 2.79Å; A97-I101 WeakPolarHBondContact O-CB 3.44Å; A97-I101 VanDerWaalsContact O-CD1 3.32Å; A97-I101 WeakPolarHBondContact O-CD1 3.32Å; A97-I101 WeakPolarHBondContact O-CG1 3.48Å; A97-I101 PolarHBondContact O-N 2.77Å
98I90.5Very high85.6Confident24 Ų2459.4 Ų59.412%0.12330%0.302CS..Hα-helixtrans-60.4-46.3177-70.5166.1000111E10 A11 L72 M94 K95 H96 Q100 I101 K102E10-I98 HydrophobicContact CB-CD1 4.12Å; E10-I98 HydrophobicContact CB-CG1 4.23Å; E10-I98 HydrophobicContact CB-CG2 3.73Å; E10-I98 HydrophobicContact CG-CG2 3.99Å; A11-I98 HydrophobicContact CB-CD1 3.93Å; A11-I98 HydrophobicContact CB-CG1 4.38Å; L72-I98 HydrophobicContact CD2-CG1 4.42Å; M94-I98 HydrophobicContact CG-CD1 3.95Å; M94-I98 VanDerWaalsContact O-CG1 3.3Å; M94-I98 WeakPolarHBondContact O-CG1 3.16Å; M94-I98 PolarHBondContact O-N 3.29Å; K95-I98 PolarHBondContact O-N 2.87Å; H96-I98 VanDerWaalsContact C-N 3.35Å; H96-I98 PolarHBondContact O-N 3.01Å; I98-Q100 VanDerWaalsContact C-N 3.32Å; I98-Q100 PolarHBondContact O-N 3.21Å; I98-I101 PolarHBondContact O-N 2.93Å; I98-K102 HydrophobicContact CG2-CG 4.39Å; I98-K102 WeakPolarHBondContact O-CB 3.4Å; I98-K102 WeakPolarHBondContact O-CG 3.41Å; I98-K102 PolarHBondContact O-N 3.27Å
99H89.5Confident84.9Confident15 Ų1563.5 Ų63.57%0.06931%0.313CS..Hα-helixtrans-62.3-39.6-179.6-65.4173.8000112.7K95 H96 A97 G103 W104 L107 V108 E111K95-H99 PolarHBondContact O-CD2 3.06Å; K95-H99 VanDerWaalsContact O-CG 3.29Å; K95-H99 PolarHBondContact O-N 2.81Å; K95-H99 VanDerWaalsContact O-N 3.09Å; H96-H99 PolarHBondContact O-N 3.11Å; A97-H99 PolarHBondContact O-N 3.2Å; H99-G103 PolarHBondContact O-N 2.82Å; H99-W104 HydrophobicContact CB-CB 4.5Å; H99-W104 AromaticContact CD2-CE3 3.42Å; H99-W104 VanDerWaalsContact CD2-CE3 3.42Å; H99-W104 AromaticContact CD2-CZ3 3.75Å; H99-W104 PolarHBondContact O-N 3.28Å; H99-L107 HydrophobicContact CB-CB 4.48Å; H99-V108 HydrophobicContact CB-CG2 3.62Å; H99-E111 IonicContact CE1-OE1 3.99Å; H99-E111 PolarHBondContact CE1-OE1 3.04Å; H99-E111 IonicContact CE1-OE2 2.8Å; H99-E111 IonicContact CG-OE2 3.11Å; H99-E111 IonicContact ND1-OE1 3.88Å; H99-E111 PolarHBondContact ND1-OE1 3.22Å; H99-E111 IonicContact ND1-OE2 3.7Å; H99-E111 PolarHBondContact ND1-OE2 2.84Å; H99-E111 IonicContact NE2-OE1 2.83Å
100Q88.3Confident84.1Confident110 Ų11067 Ų6751%0.51433%0.33SS..Hα-helixtrans-66-45.5174.3-73.9-172.1-19.800111.8H96 A97 I98 K102 G103 V108H96-Q100 PolarHBondContact NE2-NE2 2.95Å; H96-Q100 WeakPolarHBondContact O-CG 3.47Å; H96-Q100 PolarHBondContact O-N 2.85Å; A97-Q100 PolarHBondContact O-N 2.79Å; I98-Q100 VanDerWaalsContact C-N 3.32Å; I98-Q100 PolarHBondContact O-N 3.21Å; Q100-K102 PolarHBondContact O-N 3.09Å; Q100-G103 PolarHBondContact O-N 2.88Å; Q100-G103 VanDerWaalsContact O-N 3.15Å; Q100-V108 HydrophobicContact CG-CG1 4.23Å; Q100-V108 HydrophobicContact CG-CG2 3.91Å
101I89.9Confident82.9Confident39 Ų3967.6 Ų67.620%0.233%0.333CS..Hα-helixtrans-60.7-35.8179.2-69.5162.8000111.4V67 E70 L72 A97 I98V67-I101 HydrophobicContact CB-CD1 4.41Å; V67-I101 HydrophobicContact CG1-CD1 4Å; V67-I101 HydrophobicContact CG1-CG1 4.04Å; V67-I101 HydrophobicContact CG1-CG2 3.9Å; V67-I101 HydrophobicContact CG2-CD1 3.52Å; V67-I101 HydrophobicContact CG2-CG1 3.91Å; E70-I101 VanDerWaalsContact C-CG2 3.41Å; E70-I101 HydrophobicContact CB-CG2 3.92Å; E70-I101 VanDerWaalsContact O-CG2 3.32Å; E70-I101 WeakPolarHBondContact O-CG2 3.49Å; L72-I101 HydrophobicContact CB-CD1 3.89Å; L72-I101 HydrophobicContact CD1-CD1 4.22Å; A97-I101 WeakPolarHBondContact O-CB 3.44Å; A97-I101 VanDerWaalsContact O-CD1 3.32Å; A97-I101 WeakPolarHBondContact O-CD1 3.32Å; A97-I101 WeakPolarHBondContact O-CG1 3.48Å; A97-I101 PolarHBondContact O-N 2.77Å; I98-I101 PolarHBondContact O-N 2.93Å
102K87Confident81.8Confident40 Ų4066.1 Ų66.117%0.17432%0.323CS..THydrogen-bonded Turntrans-87.7-1.2-180-66.2-69.1173.8-172.80114.5E70 I98 Q100 W104E70-K102 HydrophobicContact CB-CD 4.45Å; E70-K102 VanDerWaalsContact O-CE 3.28Å; E70-K102 WeakPolarHBondContact O-CE 3.44Å; E70-K102 PolarHBondContact O-NZ 3.1Å; E70-K102 IonicContact OE2-NZ 2.73Å; E70-K102 PolarHBondContact OE2-NZ 2.82Å; I98-K102 HydrophobicContact CG2-CG 4.39Å; I98-K102 WeakPolarHBondContact O-CB 3.4Å; I98-K102 WeakPolarHBondContact O-CG 3.41Å; I98-K102 PolarHBondContact O-N 3.27Å; Q100-K102 PolarHBondContact O-N 3.09Å; K102-W104 VanDerWaalsContact C-N 3.28Å; K102-W104 HydrophobicContact CB-CD2 3.8Å; K102-W104 HydrophobicContact CB-CE3 4.45Å; K102-W104 HydrophobicContact CB-CG 4Å; K102-W104 HydrophobicContact CB-CZ2 3.98Å; K102-W104 HydrophobicContact CG-CH2 4.46Å; K102-W104 HydrophobicContact CG-CZ2 4.07Å; K102-W104 VanDerWaalsContact O-CD1 3.28Å; K102-W104 PolarHBondContact O-N 3.22Å
103G83.4Confident80.4Confident46 Ų4663.5 Ų63.547%0.47432%0.322SS..THydrogen-bonded Turntrans65.628.8-178.700000113.6H99 Q100 D105H99-G103 PolarHBondContact O-N 2.82Å; Q100-G103 PolarHBondContact O-N 2.88Å; Q100-G103 VanDerWaalsContact O-N 3.15Å; G103-D105 PolarHBondContact O-N 2.88Å
104W86.8Confident78.6Confident99 Ų9965.3 Ų65.338%0.37533%0.329SS..  trans-83.863.9-179.8-63.3-12.3000111.1H99 K102 H106 L107 V108H99-W104 HydrophobicContact CB-CB 4.5Å; H99-W104 AromaticContact CD2-CE3 3.42Å; H99-W104 VanDerWaalsContact CD2-CE3 3.42Å; H99-W104 AromaticContact CD2-CZ3 3.75Å; H99-W104 PolarHBondContact O-N 3.28Å; K102-W104 VanDerWaalsContact C-N 3.28Å; K102-W104 HydrophobicContact CB-CD2 3.8Å; K102-W104 HydrophobicContact CB-CE3 4.45Å; K102-W104 HydrophobicContact CB-CG 4Å; K102-W104 HydrophobicContact CB-CZ2 3.98Å; K102-W104 HydrophobicContact CG-CH2 4.46Å; K102-W104 HydrophobicContact CG-CZ2 4.07Å; K102-W104 VanDerWaalsContact O-CD1 3.28Å; K102-W104 PolarHBondContact O-N 3.22Å; W104-H106 PolarHBondContact O-N 3.42Å; W104-L107 HydrophobicContact CB-CB 4.28Å; W104-L107 HydrophobicContact CB-CD1 4.1Å; W104-L107 HydrophobicContact CB-CG 4.46Å; W104-L107 HydrophobicContact CD2-CD1 4.14Å; W104-L107 HydrophobicContact CE3-CD1 3.54Å; W104-L107 HydrophobicContact CG-CD1 4.42Å; W104-L107 HydrophobicContact CZ3-CD1 4.31Å; W104-L107 PolarHBondContact O-N 3.29Å; W104-V108 PolarHBondContact O-N 3.19Å
105D78.7Confident76.6Confident104 Ų10466.9 Ų66.956%0.55634%0.336SS*.Hα-helixtrans-53.7-31.7-171.1-69.8-23.3000114.1G103 K109G103-D105 PolarHBondContact O-N 2.88Å; D105-K109 VanDerWaalsContact O-CB 3.3Å; D105-K109 WeakPolarHBondContact O-CB 3.4Å; D105-K109 WeakPolarHBondContact O-CG 3.35Å; D105-K109 PolarHBondContact O-N 3.4Å
106H77.8Confident74.4Confident121 Ų12169.5 Ų69.556%0.5634%0.344SS*.Hα-helixtrans-66.8-39176.367.1-74.1000112.6W104 L110W104-H106 PolarHBondContact O-N 3.42Å; H106-L110 WeakPolarHBondContact O-CD1 3.38Å; H106-L110 VanDerWaalsContact O-CG 3.29Å; H106-L110 WeakPolarHBondContact O-CG 3.43Å; H106-L110 PolarHBondContact O-N 3.19Å
107L78.4Confident72.1Confident52 Ų5272.5 Ų72.527%0.27236%0.36SS..Hα-helixtrans-76-38.4175.7-66172.1000111.4H99 W104 K109 L110 E111H99-L107 HydrophobicContact CB-CB 4.48Å; W104-L107 HydrophobicContact CB-CB 4.28Å; W104-L107 HydrophobicContact CB-CD1 4.1Å; W104-L107 HydrophobicContact CB-CG 4.46Å; W104-L107 HydrophobicContact CD2-CD1 4.14Å; W104-L107 HydrophobicContact CE3-CD1 3.54Å; W104-L107 HydrophobicContact CG-CD1 4.42Å; W104-L107 HydrophobicContact CZ3-CD1 4.31Å; W104-L107 PolarHBondContact O-N 3.29Å; L107-K109 VanDerWaalsContact C-N 3.32Å; L107-K109 PolarHBondContact O-N 3.38Å; L107-L110 HydrophobicContact CD2-CD1 4.24Å; L107-L110 WeakPolarHBondContact O-CB 3.26Å; L107-L110 PolarHBondContact O-N 3.26Å; L107-L110 VanDerWaalsContact O-N 3.11Å; L107-E111 WeakPolarHBondContact O-CG 3.47Å; L107-E111 PolarHBondContact O-N 3.46Å
108V75Confident69.8Low13 Ų1375.6 Ų75.68%0.07937%0.374CS..Hα-helixtrans-57.3-46.4172.7173.40000110.3H99 Q100 W104 L110 E111 H112H99-V108 HydrophobicContact CB-CG2 3.62Å; Q100-V108 HydrophobicContact CG-CG1 4.23Å; Q100-V108 HydrophobicContact CG-CG2 3.91Å; W104-V108 PolarHBondContact O-N 3.19Å; V108-L110 VanDerWaalsContact C-N 3.3Å; V108-L110 PolarHBondContact O-N 3.3Å; V108-E111 PolarHBondContact O-N 3.15Å; V108-E111 VanDerWaalsContact O-N 3.1Å; V108-H112 WeakPolarHBondContact CG1-NE2 3.34Å; V108-H112 PolarHBondContact O-CD2 3.03Å; V108-H112 PolarHBondContact O-N 2.77Å
109K73.4Confident67.1Low154 Ų15479.5 Ų79.567%0.6740%0.396SS*.Hα-helixtrans-62.5-30.9175.1-76.1171.3-175.2177.10113.8D105 L107 P113D105-K109 VanDerWaalsContact O-CB 3.3Å; D105-K109 WeakPolarHBondContact O-CB 3.4Å; D105-K109 WeakPolarHBondContact O-CG 3.35Å; D105-K109 PolarHBondContact O-N 3.4Å; L107-K109 VanDerWaalsContact C-N 3.32Å; L107-K109 PolarHBondContact O-N 3.38Å; K109-P113 WeakPolarHBondContact O-CD 3.36Å
110L71.6Confident64.4Low109 Ų10983.3 Ų83.357%0.57141%0.412SS*.Hα-helixtrans-77-24.5174.7-72.8165.8000112.6H106 L107 V108 P113 I114H106-L110 WeakPolarHBondContact O-CD1 3.38Å; H106-L110 VanDerWaalsContact O-CG 3.29Å; H106-L110 WeakPolarHBondContact O-CG 3.43Å; H106-L110 PolarHBondContact O-N 3.19Å; L107-L110 HydrophobicContact CD2-CD1 4.24Å; L107-L110 WeakPolarHBondContact O-CB 3.26Å; L107-L110 PolarHBondContact O-N 3.26Å; L107-L110 VanDerWaalsContact O-N 3.11Å; V108-L110 VanDerWaalsContact C-N 3.3Å; V108-L110 PolarHBondContact O-N 3.3Å; L110-P113 WeakPolarHBondContact O-CD 3.17Å; L110-P113 WeakPolarHBondContact O-CG 3.37Å; L110-I114 WeakPolarHBondContact O-CD1 3.31Å
111E65.7Low61.7Low14 Ų1481.5 Ų81.57%0.06541%0.412CS..Hα-helixtrans-91.1-27.8-179-74.1-178.9158.700114.3K95 H96 H99 L107 V108 I114 Q115K95-E111 WeakPolarHBondContact CD-OE1 3.23Å; K95-E111 WeakPolarHBondContact CE-OE1 3.39Å; K95-E111 VanDerWaalsContact CG-OE1 3.24Å; K95-E111 WeakPolarHBondContact CG-OE1 3.39Å; K95-E111 IonicContact NZ-OE1 2.82Å; K95-E111 PolarHBondContact NZ-OE1 3.49Å; H96-E111 WeakPolarHBondContact CA-OE2 3.15Å; H96-E111 IonicContact CG-OE2 3.18Å; H96-E111 IonicContact ND1-OE2 3.76Å; H96-E111 PolarHBondContact ND1-OE2 3.47Å; H96-E111 VanDerWaalsContact ND1-OE2 3.11Å; H99-E111 IonicContact CE1-OE1 3.99Å; H99-E111 PolarHBondContact CE1-OE1 3.04Å; H99-E111 IonicContact CE1-OE2 2.8Å; H99-E111 IonicContact CG-OE2 3.11Å; H99-E111 IonicContact ND1-OE1 3.88Å; H99-E111 PolarHBondContact ND1-OE1 3.22Å; H99-E111 IonicContact ND1-OE2 3.7Å; H99-E111 PolarHBondContact ND1-OE2 2.84Å; H99-E111 IonicContact NE2-OE1 2.83Å; L107-E111 WeakPolarHBondContact O-CG 3.47Å; L107-E111 PolarHBondContact O-N 3.46Å; V108-E111 PolarHBondContact O-N 3.15Å; V108-E111 VanDerWaalsContact O-N 3.1Å; E111-I114 CarbonylContact O-C 3.56Å; E111-I114 WeakPolarHBondContact O-CA 3.32Å; E111-I114 WeakPolarHBondContact O-CB 3.32Å; E111-I114 PolarHBondContact O-N 3.44Å; E111-Q115 PolarHBondContact O-N 3.15Å
112H63Low59.1Low71 Ų7185.6 Ų85.633%0.32943%0.433SS..Hα-helixtrans-51-48.1171.8-76.7-57.4000112.7H96 V108 I114 Q115 Y116H96-H112 AromaticContact CE1-CE1 3.52Å; H96-H112 AromaticContact CE1-ND1 3.9Å; H96-H112 AromaticContact CE1-NE2 3.77Å; H96-H112 AromaticContact NE2-CE1 3.53Å; V108-H112 WeakPolarHBondContact CG1-NE2 3.34Å; V108-H112 PolarHBondContact O-CD2 3.03Å; V108-H112 PolarHBondContact O-N 2.77Å; H112-I114 PolarHBondContact O-N 3.3Å; H112-Q115 PolarHBondContact O-N 2.95Å; H112-Y116 WeakPolarHBondContact O-CD2 3.49Å; H112-Y116 PolarHBondContact O-N 2.75Å; H112-Y116 VanDerWaalsContact O-N 3.15Å
113P51Low56.5Low71 Ų7189 Ų8946%0.46145%0.452SS..Hα-helixtrans-66.5-19.4174.723.1-30.4000114.1K109 L110 N117K109-P113 WeakPolarHBondContact O-CD 3.36Å; L110-P113 WeakPolarHBondContact O-CD 3.17Å; L110-P113 WeakPolarHBondContact O-CG 3.37Å; P113-N117 VanDerWaalsContact O-CG 3.31Å; P113-N117 PolarHBondContact O-ND2 3.08Å
114I50.5Low53.9Low92 Ų9291.2 Ų91.247%0.47245%0.45SS..Hα-helixtrans-86.4-37.1178.1-57.4172.2000111.3L110 E111 H112 N117 L118L110-I114 WeakPolarHBondContact O-CD1 3.31Å; E111-I114 CarbonylContact O-C 3.56Å; E111-I114 WeakPolarHBondContact O-CA 3.32Å; E111-I114 WeakPolarHBondContact O-CB 3.32Å; E111-I114 PolarHBondContact O-N 3.44Å; H112-I114 PolarHBondContact O-N 3.3Å; I114-N117 CarbonylContact O-C 3.59Å; I114-N117 WeakPolarHBondContact O-CA 3.32Å; I114-N117 PolarHBondContact O-N 2.82Å; I114-L118 HydrophobicContact CG2-CD1 4.09Å; I114-L118 PolarHBondContact O-N 3.26Å; I114-L118 VanDerWaalsContact O-N 3.13Å
115Q46.1Very low51.3Low73 Ų7396.1 Ų96.134%0.34147%0.468SS..Hα-helixtrans-71.4-33.1175.4-92.4179.4-22.300112.7H96 E111 H112 N117 L118H96-Q115 PolarHBondContact CD2-OE1 2.8Å; H96-Q115 VanDerWaalsContact CD2-OE1 3.31Å; H96-Q115 PolarHBondContact NE2-OE1 2.76Å; E111-Q115 PolarHBondContact O-N 3.15Å; H112-Q115 PolarHBondContact O-N 2.95Å; Q115-N117 PolarHBondContact O-N 3.38Å; Q115-L118 PolarHBondContact O-N 3.35Å
116Y40.1Very low49.1Very low179 Ų17995 Ų9570%0.70246%0.46SS*.Hα-helixtrans-68-6166.8-77.3-69.3000113.7H112 K120H112-Y116 WeakPolarHBondContact O-CD2 3.49Å; H112-Y116 PolarHBondContact O-N 2.75Å; H112-Y116 VanDerWaalsContact O-N 3.15Å; Y116-K120 VanDerWaalsContact O-CE 3.28Å; Y116-K120 WeakPolarHBondContact O-CE 3.46Å
117N37.2Very low46.8Very low80 Ų8097 Ų9743%0.42846%0.464SS..Hα-helixtrans-113.9-6.4179.2-77-22000114.3P113 I114 Q115 K120P113-N117 VanDerWaalsContact O-CG 3.31Å; P113-N117 PolarHBondContact O-ND2 3.08Å; I114-N117 CarbonylContact O-C 3.59Å; I114-N117 WeakPolarHBondContact O-CA 3.32Å; I114-N117 PolarHBondContact O-N 2.82Å; Q115-N117 PolarHBondContact O-N 3.38Å; N117-K120 WeakPolarHBondContact O-CB 3.29Å; N117-K120 PolarHBondContact OD1-NZ 2.87Å
118L41.5Very low44.5Very low82 Ų8298 Ų9843%0.42947%0.473SS..Hα-helixtrans-92.2-39.1-176.5-124.194.2000114.9R92 I114 Q115 K120 S121R92-L118 HydrophobicContact CG-CD2 4.23Å; I114-L118 HydrophobicContact CG2-CD1 4.09Å; I114-L118 PolarHBondContact O-N 3.26Å; I114-L118 VanDerWaalsContact O-N 3.13Å; Q115-L118 PolarHBondContact O-N 3.35Å; L118-K120 PolarHBondContact O-N 2.82Å; L118-S121 PolarHBondContact O-N 3.17Å; L118-S121 VanDerWaalsContact O-N 3.14Å; L118-S121 PolarHBondContact O-OG 2.96Å
119D34.1Very low42.5Very low106 Ų106104 Ų10457%0.56750%0.504SS*.THydrogen-bonded Turntrans-78.7-7.9166.3-86.3-23.6000112.8R92 S121 L123R92-D119 IonicContact NH1-OD1 2.7Å; D119-S121 VanDerWaalsContact C-N 3.29Å; D119-L123 PolarHBondContact O-N 3.32Å
120K33.7Very low40.6Very low94 Ų94103.5 Ų103.541%0.40951%0.507SS..Hα-helixtrans-63-37.6162-114.6-162.3-129.8165.10108.6Y116 N117 L118 I122 L123 E124Y116-K120 VanDerWaalsContact O-CE 3.28Å; Y116-K120 WeakPolarHBondContact O-CE 3.46Å; N117-K120 WeakPolarHBondContact O-CB 3.29Å; N117-K120 PolarHBondContact OD1-NZ 2.87Å; L118-K120 PolarHBondContact O-N 2.82Å; K120-I122 VanDerWaalsContact C-N 3.35Å; K120-I122 PolarHBondContact O-N 3.2Å; K120-L123 CarbonylContact O-C 3.54Å; K120-L123 VanDerWaalsContact O-C 3.24Å; K120-L123 PolarHBondContact O-N 2.96Å; K120-E124 VanDerWaalsContact C-CB 3.5Å; K120-E124 VanDerWaalsContact C-CD 3.47Å; K120-E124 HydrophobicContact CB-CG 3.6Å; K120-E124 WeakPolarHBondContact CB-OE1 3.35Å; K120-E124 WeakPolarHBondContact CB-OE2 3.28Å; K120-E124 HydrophobicContact CD-CG 3.98Å; K120-E124 WeakPolarHBondContact CD-OE1 3.39Å; K120-E124 HydrophobicContact CG-CG 3.62Å; K120-E124 WeakPolarHBondContact CG-OE1 3.46Å; K120-E124 WeakPolarHBondContact O-CA 3.41Å; K120-E124 WeakPolarHBondContact O-CB 3.22Å; K120-E124 WeakPolarHBondContact O-CG 3.41Å; K120-E124 PolarHBondContact O-N 3.4Å
121S31.3Very low38.8Very low73 Ų73101.2 Ų101.251%0.5150%0.504SS..Hα-helixtrans-63.5-15.4178.671.10000119.6L118 D119 E124L118-S121 PolarHBondContact O-N 3.17Å; L118-S121 VanDerWaalsContact O-N 3.14Å; L118-S121 PolarHBondContact O-OG 2.96Å; D119-S121 VanDerWaalsContact C-N 3.29Å; S121-E124 PolarHBondContact N-OE2 2.88Å
122I36Very low37.5Very low125 Ų125102.7 Ų102.764%0.64152%0.515SS*.Hα-helixtrans-104.9-17.8174-62.9175.1000111.7K120K120-I122 VanDerWaalsContact C-N 3.35Å; K120-I122 PolarHBondContact O-N 3.2Å
123L31.6Very low36.4Very low112 Ų112103.2 Ų103.259%0.58652%0.524SS*.Hα-helixtrans-100.92.3164.6-72.8162000112.8D119 K120 Y127D119-L123 PolarHBondContact O-N 3.32Å; K120-L123 CarbonylContact O-C 3.54Å; K120-L123 VanDerWaalsContact O-C 3.24Å; K120-L123 PolarHBondContact O-N 2.96Å; L123-Y127 HydrophobicContact CB-CE2 4.36Å; L123-Y127 HydrophobicContact CD2-CE2 4.27Å; L123-Y127 WeakPolarHBondContact O-CD2 3.44Å; L123-Y127 WeakPolarHBondContact O-CE2 3.2Å
124E29.1Very low36.3Very low92 Ų92104.8 Ų104.843%0.4353%0.532SS..  trans-116.737.6177.9-69.8174.2149.200108.6K120 S121 E126K120-E124 VanDerWaalsContact C-CB 3.5Å; K120-E124 VanDerWaalsContact C-CD 3.47Å; K120-E124 HydrophobicContact CB-CG 3.6Å; K120-E124 WeakPolarHBondContact CB-OE1 3.35Å; K120-E124 WeakPolarHBondContact CB-OE2 3.28Å; K120-E124 HydrophobicContact CD-CG 3.98Å; K120-E124 WeakPolarHBondContact CD-OE1 3.39Å; K120-E124 HydrophobicContact CG-CG 3.62Å; K120-E124 WeakPolarHBondContact CG-OE1 3.46Å; K120-E124 WeakPolarHBondContact O-CA 3.41Å; K120-E124 WeakPolarHBondContact O-CB 3.22Å; K120-E124 WeakPolarHBondContact O-CG 3.41Å; K120-E124 PolarHBondContact O-N 3.4Å; S121-E124 PolarHBondContact N-OE2 2.88Å; E124-E126 PolarHBondContact O-N 3.34Å
125R32.4Very low36.2Very low201 Ų201105.8 Ų105.876%0.75854%0.542SS*.SBend-69.290120.1-78.5-175.7177.7172.93.3106.2Y127R125-Y127 PolarHBondContact O-N 2.9Å
126E31Very low36.3Very low80 Ų80105.7 Ų105.737%0.37455%0.55SS..  trans46.770.7160.7-61.4-179.4-17900115.7E124 P128 D414 R415 K416E124-E126 PolarHBondContact O-N 3.34Å; E126-P128 WeakPolarHBondContact O-CD 3.22Å; E126-D414 HydrophobicContact CB-CB 4.31Å; E126-D414 VanDerWaalsContact OE2-C 3.23Å; E126-D414 WeakPolarHBondContact OE2-CA 3.32Å; E126-D414 WeakPolarHBondContact OE2-CB 3.34Å; E126-R415 PolarHBondContact OE2-N 2.84Å; E126-K416 PolarHBondContact OE2-N 3.38Å
127Y29.4Very low36.8Very low164 Ų164101 Ų10164%0.64353%0.53SS*.  trans-87.9104.3135.4-71.3-68.1000105.3L123 R125 L129L123-Y127 HydrophobicContact CB-CE2 4.36Å; L123-Y127 HydrophobicContact CD2-CE2 4.27Å; L123-Y127 WeakPolarHBondContact O-CD2 3.44Å; L123-Y127 WeakPolarHBondContact O-CE2 3.2Å; R125-Y127 PolarHBondContact O-N 2.9Å; Y127-L129 PolarHBondContact O-N 2.89Å
128P31.3Very low37.4Very low73 Ų73101.5 Ų101.547%0.47454%0.539SS..  trans-54144.3170.527.1-31.6000106.4E126 I130E126-P128 WeakPolarHBondContact O-CD 3.22Å; P128-I130 VanDerWaalsContact C-N 3.34Å; P128-I130 PolarHBondContact O-N 3.5Å
129L32.7Very low38.4Very low140 Ų140107.6 Ų107.673%0.73356%0.557SS**  trans-32.799.2166.7-79.3144.3000110.3Y127 A131 C132Y127-L129 PolarHBondContact O-N 2.89Å; L129-A131 HydrophobicContact CB-CB 4.32Å; L129-A131 HydrophobicContact CD2-CB 3.84Å; L129-A131 PolarHBondContact O-N 3.16Å; L129-C132 PolarHBondContact O-N 2.9Å
130I34.6Very low39.7Very low142 Ų142106.6 Ų106.673%0.72856%0.558SS**THydrogen-bonded Turntrans-73.759153-53.8177.2000105.3P128P128-I130 VanDerWaalsContact C-N 3.34Å; P128-I130 PolarHBondContact O-N 3.5Å
131A33.7Very low41.3Very low61 Ų61103.6 Ų103.650%0.50455%0.549SS..THydrogen-bonded Turntrans-162.735.5179.900000108.4L129 T133L129-A131 HydrophobicContact CB-CB 4.32Å; L129-A131 HydrophobicContact CD2-CB 3.84Å; L129-A131 PolarHBondContact O-N 3.16Å; A131-T133 VanDerWaalsContact C-N 3.26Å
132C36.8Very low43.3Very low45 Ų45110.6 Ų110.630%0.30456%0.564SS.*SBend-73.3103.4121.1-134.80000103.4L129 V134 S136 R137L129-C132 PolarHBondContact O-N 2.9Å; C132-V134 PolarHBondContact O-N 3.43Å; C132-S136 PolarHBondContact SG-OG 3.28Å; C132-R137 HydrophobicContact CB-CG 4.05Å
133T41.5Very low45.4Very low83 Ų83108.2 Ų108.251%0.50955%0.548SS..  trans-49.1135161.357.10000105A131 V135 S136A131-T133 VanDerWaalsContact C-N 3.26Å; T133-V135 CarbonylContact O-C 3.48Å; T133-V135 PolarHBondContact O-N 2.91Å; T133-S136 PolarHBondContact N-OG 3Å; T133-S136 PolarHBondContact O-N 3.04Å; T133-S136 PolarHBondContact O-OG 2.84Å; T133-S136 PolarHBondContact OG1-N 2.81Å; T133-S136 PolarHBondContact OG1-OG 3.46Å
134V48.6Very low48.1Very low104 Ų104107.7 Ų107.763%0.6355%0.551SS**G310 helixtrans-49.6-23.5-179.8174.70000111C132C132-V134 PolarHBondContact O-N 3.43Å
135V47.9Very low51.1Low112 Ų112106.9 Ų106.968%0.67955%0.548SS*.G310 helixtrans-65-37.2172-149.60000115.2T133T133-V135 CarbonylContact O-C 3.48Å; T133-V135 PolarHBondContact O-N 2.91Å
136S48.5Very low54.1Low72 Ų7297.9 Ų97.950%0.50352%0.515SS..G310 helixtrans-89.31.5-179.1600000114.6C132 T133 C138C132-S136 PolarHBondContact SG-OG 3.28Å; T133-S136 PolarHBondContact N-OG 3Å; T133-S136 PolarHBondContact O-N 3.04Å; T133-S136 PolarHBondContact O-OG 2.84Å; T133-S136 PolarHBondContact OG1-N 2.81Å; T133-S136 PolarHBondContact OG1-OG 3.46Å; S136-C138 PolarHBondContact O-N 2.87Å
137R51Low57.3Low79 Ų7996.4 Ų96.430%0.29851%0.514SS..SBendtrans-67.5132.5174.8-67.4-178.7178.5174.1-2.2109.5C132 R139 E442C132-R137 HydrophobicContact CB-CG 4.05Å; R137-R139 PolarHBondContact O-N 2.85Å; R137-E442 IonicContact CZ-OE1 3.7Å; R137-E442 IonicContact NH2-OE1 2.63Å; R137-E442 PolarHBondContact NH2-OE1 2.89Å
138C50.1Low60.5Low91 Ų9189 Ų8962%0.61549%0.486SS*.  trans-54.9111.1167-103.30000108.5S136 S140S136-C138 PolarHBondContact O-N 2.87Å; C138-S140 PolarHBondContact O-N 2.72Å
139R60.6Low63.7Low211 Ų21190.8 Ų90.880%0.79649%0.491SS*.SBendtrans-77.3-12.3177.6-63.6-173.9-179.1171.1-0112.4R137R137-R139 PolarHBondContact O-N 2.85Å
140S61.3Low66.8Low85 Ų8587.6 Ų87.659%0.59447%0.472SS*.SBendtrans-104.8131.517052.80000109.6C138C138-S140 PolarHBondContact O-N 2.72Å
141S68.5Low69.8Low31 Ų3180.8 Ų80.822%0.21744%0.437CS..  trans-72144.6168.1147.80000109.7Y143 M440 R462S141-Y143 PolarHBondContact O-N 2.7Å; S141-Y143 PolarHBondContact OG-N 3.08Å; S141-Y143 PolarHBondContact OG-O 3Å; S141-M440 VanDerWaalsContact CB-CE 3.43Å; S141-R462 VanDerWaalsContact CB-CD 3.48Å; S141-R462 WeakPolarHBondContact OG-CD 3.35Å
142R73.7Confident72.8Confident219 Ų21978.7 Ų78.783%0.82642%0.418SS*.SBendtrans-66.7-23.4174.1-62.1179.9-178.5-176.7-0.4113
143Y79.5Confident75.7Confident76 Ų7683 Ų8330%0.29843%0.433SS..SBendtrans-91.6132.4-177.2-49.9-60.4000111.5S141 L458 A461S141-Y143 PolarHBondContact O-N 2.7Å; S141-Y143 PolarHBondContact OG-N 3.08Å; S141-Y143 PolarHBondContact OG-O 3Å; Y143-L458 HydrophobicContact CD1-CD2 3.45Å; Y143-L458 VanDerWaalsContact CD1-CD2 3.45Å; Y143-L458 HydrophobicContact CE1-CD2 2.97Å; Y143-L458 HydrophobicContact CE1-CG 4.47Å; Y143-L458 HydrophobicContact CE2-CD2 4.21Å; Y143-L458 HydrophobicContact CG-CD2 4.26Å; Y143-A461 HydrophobicContact CD1-CB 4.32Å; Y143-A461 HydrophobicContact CD2-CB 3.31Å; Y143-A461 HydrophobicContact CE2-CB 3.88Å; Y143-A461 HydrophobicContact CG-CB 3.54Å
144P88.8Confident78.4Confident101 Ų10182.5 Ų82.566%0.65642%0.424SS*.PPolyproline II helixtrans-63.3155.2173.929.2-34.6000110
145M91.2Very high80.7Confident75 Ų7577.5 Ų77.537%0.36939%0.394SS..PPolyproline II helixtrans-93.8123.9175-160.2174.9-40.500109R462 F464M145-R462 HydrophobicContact CG-CB 4.34Å; M145-F464 HydrophobicContact CG-CB 3.88Å; M145-F464 HydrophobicContact SD-CB 3.81Å; M145-F464 HydrophobicContact SD-CD2 3.5Å; M145-F464 WeakPolarHBondContact SD-CD2 3.24Å; M145-F464 HydrophobicContact SD-CG 4.14Å
146I95.9Very high83Confident11 Ų1173.3 Ų73.36%0.05637%0.367CS..BIsolated β-bridgetrans-109161.9-179.164.8165.9000111.3E150 A151 K154 F460 R462 V463 F464I146-E150 HydrophobicContact CB-CB 4.25Å; I146-E150 HydrophobicContact CB-CG 4.25Å; I146-E150 VanDerWaalsContact CB-OE2 3.3Å; I146-E150 WeakPolarHBondContact CB-OE2 3.45Å; I146-E150 HydrophobicContact CD1-CB 4.49Å; I146-E150 HydrophobicContact CD1-CG 4.41Å; I146-E150 WeakPolarHBondContact CG2-OE1 3.41Å; I146-E150 WeakPolarHBondContact CG2-OE2 3.45Å; I146-A151 HydrophobicContact CD1-CB 3.69Å; I146-A151 HydrophobicContact CG1-CB 4.33Å; I146-K154 HydrophobicContact CD1-CD 4.04Å; I146-F460 HydrophobicContact CD1-CB 3.45Å; I146-F460 VanDerWaalsContact CD1-CB 3.45Å; I146-F460 HydrophobicContact CD1-CD1 3.72Å; I146-F460 HydrophobicContact CD1-CD2 4.17Å; I146-F460 HydrophobicContact CD1-CE1 4.49Å; I146-F460 HydrophobicContact CD1-CG 3.53Å; I146-F460 HydrophobicContact CG1-CB 4.15Å; I146-F460 HydrophobicContact CG1-CG 4.4Å; I146-R462 WeakPolarHBondContact CG1-O 3.29Å; I146-R462 PolarHBondContact N-O 3.5Å; I146-V463 HydrophobicContact CG1-CG2 4.5Å; I146-V463 CarbonylContact O-C 3.48Å; I146-V463 WeakPolarHBondContact O-CA 3.39Å; I146-F464 WeakPolarHBondContact O-CB 3.45Å; I146-F464 PolarHBondContact O-N 3.38Å
147S97.5Very high85.2Confident50 Ų5073.5 Ų73.535%0.3537%0.372SS..  trans-72.9167.4174.172.10000111.6D149 E150 A151S147-D149 VanDerWaalsContact C-N 3.31Å; S147-E150 WeakPolarHBondContact OG-CB 3.45Å; S147-E150 PolarHBondContact OG-N 2.91Å; S147-A151 WeakPolarHBondContact O-CB 3.46Å; S147-A151 PolarHBondContact O-N 3.03Å
148V97.6Very high87.2Confident9 Ų971.3 Ų71.36%0.05537%0.368CS..Hα-helixtrans-64.7-38.2173.1172.30000111A151 L152 V463 M465 F514 Y551V148-A151 WeakPolarHBondContact O-CB 3.38Å; V148-A151 PolarHBondContact O-N 2.92Å; V148-L152 HydrophobicContact CG1-CD1 4.23Å; V148-L152 WeakPolarHBondContact O-CG 3.46Å; V148-L152 PolarHBondContact O-N 3.34Å; V148-V463 HydrophobicContact CB-CG1 4.41Å; V148-V463 HydrophobicContact CG2-CG1 3.63Å; V148-M465 HydrophobicContact CG2-CB 3.83Å; V148-M465 HydrophobicContact CG2-CE 4.46Å; V148-M465 HydrophobicContact CG2-CG 4.48Å; V148-M465 HydrophobicContact CG2-SD 4.19Å; V148-F514 HydrophobicContact CG1-CE1 3.95Å; V148-F514 HydrophobicContact CG1-CZ 4.16Å; V148-F514 HydrophobicContact CG2-CZ 4.36Å; V148-Y551 WeakPolarHBondContact CB-OH 3.47Å; V148-Y551 HydrophobicContact CG2-CE2 3.83Å; V148-Y551 VanDerWaalsContact CG2-OH 3.31Å; V148-Y551 WeakPolarHBondContact CG2-OH 3.26Å
149D97.1Very high89Confident110 Ų11067.1 Ų67.159%0.58834%0.339SS*.Hα-helixtrans-66.1-44.8178.1-57.2-38.1000111.3S147 A151 L152 E153S147-D149 VanDerWaalsContact C-N 3.31Å; D149-A151 VanDerWaalsContact C-N 3.28Å; D149-A151 PolarHBondContact O-N 3.08Å; D149-L152 WeakPolarHBondContact O-CB 3.46Å; D149-L152 PolarHBondContact O-N 2.89Å; D149-E153 WeakPolarHBondContact O-CG 3.24Å; D149-E153 PolarHBondContact O-N 2.73Å
150E97.8Very high90.1Very high72 Ų7264.1 Ų64.134%0.33634%0.339SS..Hα-helixtrans-63.5-35.9175.8-171-172.2163.500111.5I146 S147 K154I146-E150 HydrophobicContact CB-CB 4.25Å; I146-E150 HydrophobicContact CB-CG 4.25Å; I146-E150 VanDerWaalsContact CB-OE2 3.3Å; I146-E150 WeakPolarHBondContact CB-OE2 3.45Å; I146-E150 HydrophobicContact CD1-CB 4.49Å; I146-E150 HydrophobicContact CD1-CG 4.41Å; I146-E150 WeakPolarHBondContact CG2-OE1 3.41Å; I146-E150 WeakPolarHBondContact CG2-OE2 3.45Å; S147-E150 WeakPolarHBondContact OG-CB 3.45Å; S147-E150 PolarHBondContact OG-N 2.91Å; E150-K154 WeakPolarHBondContact O-CG 3.1Å; E150-K154 PolarHBondContact O-N 3.33Å; E150-K154 VanDerWaalsContact OE1-CE 3.23Å; E150-K154 WeakPolarHBondContact OE1-CE 3.23Å; E150-K154 IonicContact OE1-NZ 3.73Å
151A98Very high91.2Very high0 Ų062 Ų620%032%0.319CS..Hα-helixtrans-64.2-44.717500000111.6I146 S147 V148 D149 K154 I155 F460 V463 F514I146-A151 HydrophobicContact CD1-CB 3.69Å; I146-A151 HydrophobicContact CG1-CB 4.33Å; S147-A151 WeakPolarHBondContact O-CB 3.46Å; S147-A151 PolarHBondContact O-N 3.03Å; V148-A151 WeakPolarHBondContact O-CB 3.38Å; V148-A151 PolarHBondContact O-N 2.92Å; D149-A151 VanDerWaalsContact C-N 3.28Å; D149-A151 PolarHBondContact O-N 3.08Å; A151-K154 PolarHBondContact O-N 2.94Å; A151-I155 WeakPolarHBondContact O-CD1 3.46Å; A151-I155 VanDerWaalsContact O-CG1 3.27Å; A151-I155 WeakPolarHBondContact O-CG1 3.32Å; A151-I155 PolarHBondContact O-N 3.24Å; A151-F460 HydrophobicContact CB-CD1 4.3Å; A151-F460 HydrophobicContact CB-CE1 3.8Å; A151-F460 HydrophobicContact CB-CE2 4.21Å; A151-F460 HydrophobicContact CB-CZ 3.76Å; A151-V463 HydrophobicContact CB-CG1 4.39Å; A151-V463 HydrophobicContact CB-CG2 4.09Å; A151-F514 HydrophobicContact CB-CE1 3.86Å; A151-F514 HydrophobicContact CB-CZ 4.44Å
152L97.9Very high91.8Very high17 Ų1766.8 Ų66.89%0.08934%0.338CS..Hα-helixtrans-62-46.4175.4-79.9169.1000111.9V148 D149 K154 I155 F156 L513 F514 P517V148-L152 HydrophobicContact CG1-CD1 4.23Å; V148-L152 WeakPolarHBondContact O-CG 3.46Å; V148-L152 PolarHBondContact O-N 3.34Å; D149-L152 WeakPolarHBondContact O-CB 3.46Å; D149-L152 PolarHBondContact O-N 2.89Å; L152-K154 VanDerWaalsContact C-N 3.33Å; L152-K154 PolarHBondContact O-N 2.78Å; L152-I155 PolarHBondContact O-N 3.01Å; L152-F156 HydrophobicContact CB-CD2 4.34Å; L152-F156 HydrophobicContact CB-CE2 3.91Å; L152-F156 HydrophobicContact CD2-CE2 3.89Å; L152-F156 HydrophobicContact CD2-CZ 3.74Å; L152-F156 HydrophobicContact CG-CE2 4.45Å; L152-F156 WeakPolarHBondContact O-CD2 3.36Å; L152-F156 VanDerWaalsContact O-CG 3.26Å; L152-F156 WeakPolarHBondContact O-CG 3.37Å; L152-F156 PolarHBondContact O-N 3.38Å; L152-L513 VanDerWaalsContact CD2-O 3.24Å; L152-L513 WeakPolarHBondContact CD2-O 3.44Å; L152-F514 HydrophobicContact CD2-CD1 4.2Å; L152-F514 HydrophobicContact CG-CD1 4.3Å; L152-F514 HydrophobicContact CG-CE1 4.39Å; L152-P517 HydrophobicContact CD2-CB 4.18Å
153E97.2Very high92.5Very high134 Ų13457 Ų5763%0.62630%0.302SS*.Hα-helixtrans-55.8-46.7175.9-75.2175.1-17500111.6D149 F156 A157D149-E153 WeakPolarHBondContact O-CG 3.24Å; D149-E153 PolarHBondContact O-N 2.73Å; E153-F156 PolarHBondContact O-N 3.47Å; E153-A157 VanDerWaalsContact O-CB 3.29Å; E153-A157 WeakPolarHBondContact O-CB 3.45Å; E153-A157 PolarHBondContact O-N 2.8Å
154K97.1Very high93Very high73 Ų7355 Ų5532%0.31730%0.304SS..Hα-helixtrans-62.4-44.5176.2-72.5174.5-173.7-69.10112.1I146 E150 A151 L152 F156 A157 V158 F460I146-K154 HydrophobicContact CD1-CD 4.04Å; E150-K154 WeakPolarHBondContact O-CG 3.1Å; E150-K154 PolarHBondContact O-N 3.33Å; E150-K154 VanDerWaalsContact OE1-CE 3.23Å; E150-K154 WeakPolarHBondContact OE1-CE 3.23Å; E150-K154 IonicContact OE1-NZ 3.73Å; A151-K154 PolarHBondContact O-N 2.94Å; L152-K154 VanDerWaalsContact C-N 3.33Å; L152-K154 PolarHBondContact O-N 2.78Å; K154-F156 VanDerWaalsContact C-N 3.35Å; K154-F156 PolarHBondContact O-N 2.63Å; K154-A157 PolarHBondContact O-N 3.12Å; K154-V158 VanDerWaalsContact O-CG2 3.28Å; K154-V158 WeakPolarHBondContact O-CG2 3.3Å; K154-V158 PolarHBondContact O-N 3.02Å; K154-F460 HydrophobicContact CB-CD1 4.32Å; K154-F460 HydrophobicContact CD-CD1 4.09Å
155I97.3Very high93.2Very high0 Ų052.1 Ų52.10%028%0.283CS..Hα-helixtrans-58.5-48.9176.9-72.7159.4000110.5A151 L152 V158 C159 F460 F473 F498 F514 L518A151-I155 WeakPolarHBondContact O-CD1 3.46Å; A151-I155 VanDerWaalsContact O-CG1 3.27Å; A151-I155 WeakPolarHBondContact O-CG1 3.32Å; A151-I155 PolarHBondContact O-N 3.24Å; L152-I155 PolarHBondContact O-N 3.01Å; I155-V158 PolarHBondContact O-N 3.4Å; I155-C159 PolarHBondContact O-N 3.09Å; I155-F460 HydrophobicContact CD1-CE1 4.12Å; I155-F460 HydrophobicContact CD1-CZ 3.96Å; I155-F460 HydrophobicContact CG1-CE1 3.95Å; I155-F460 HydrophobicContact CG1-CZ 4.24Å; I155-F473 HydrophobicContact CB-CE1 4.29Å; I155-F473 HydrophobicContact CB-CZ 4.49Å; I155-F473 HydrophobicContact CG1-CD1 3.73Å; I155-F473 HydrophobicContact CG1-CD2 4.21Å; I155-F473 HydrophobicContact CG1-CE1 3.92Å; I155-F473 HydrophobicContact CG1-CE2 4.36Å; I155-F473 HydrophobicContact CG1-CG 3.9Å; I155-F473 HydrophobicContact CG1-CZ 4.23Å; I155-F473 HydrophobicContact CG2-CZ 4.43Å; I155-F498 HydrophobicContact CD1-CE1 3.87Å; I155-F498 HydrophobicContact CG1-CE1 4.15Å; I155-F498 HydrophobicContact CG2-CZ 4.19Å; I155-F514 HydrophobicContact CD1-CB 3.76Å; I155-F514 HydrophobicContact CD1-CD1 3.72Å; I155-F514 HydrophobicContact CD1-CG 4.05Å; I155-L518 HydrophobicContact CG2-CB 3.85Å; I155-L518 HydrophobicContact CG2-CD1 3.75Å; I155-L518 HydrophobicContact CG2-CG 4.26Å
156F96.3Very high93.3Very high24 Ų2451.6 Ų51.611%0.10528%0.28CS..Hα-helixtrans-68.7-37.6-178.3-60.9-40.5000112L152 E153 K154 V158 C159 P517 K521 W530L152-F156 HydrophobicContact CB-CD2 4.34Å; L152-F156 HydrophobicContact CB-CE2 3.91Å; L152-F156 HydrophobicContact CD2-CE2 3.89Å; L152-F156 HydrophobicContact CD2-CZ 3.74Å; L152-F156 HydrophobicContact CG-CE2 4.45Å; L152-F156 WeakPolarHBondContact O-CD2 3.36Å; L152-F156 VanDerWaalsContact O-CG 3.26Å; L152-F156 WeakPolarHBondContact O-CG 3.37Å; L152-F156 PolarHBondContact O-N 3.38Å; E153-F156 PolarHBondContact O-N 3.47Å; K154-F156 VanDerWaalsContact C-N 3.35Å; K154-F156 PolarHBondContact O-N 2.63Å; F156-V158 VanDerWaalsContact C-N 3.32Å; F156-V158 PolarHBondContact O-N 3.28Å; F156-C159 PolarHBondContact O-N 3.48Å; F156-P517 HydrophobicContact CE1-CB 4.14Å; F156-P517 HydrophobicContact CZ-CB 3.88Å; F156-K521 HydrophobicContact CB-CD 4.17Å; F156-K521 HydrophobicContact CD1-CB 4.32Å; F156-K521 HydrophobicContact CD1-CD 3.75Å; F156-K521 HydrophobicContact CE1-CB 4.36Å; F156-K521 HydrophobicContact CG-CD 4.27Å; F156-K521 PolarHBondContact O-NZ 2.86Å; F156-W530 HydrophobicContact CB-CE3 4.28Å; F156-W530 HydrophobicContact CB-CZ3 3.81Å; F156-W530 HydrophobicContact CD1-CD2 4.45Å; F156-W530 AromaticContact CD1-CE3 3.75Å; F156-W530 HydrophobicContact CD1-CE3 3.75Å; F156-W530 HydrophobicContact CD1-CZ3 4.13Å; F156-W530 AromaticContact CD2-CE3 3.53Å; F156-W530 HydrophobicContact CD2-CE3 3.53Å; F156-W530 AromaticContact CD2-CZ3 3.76Å; F156-W530 HydrophobicContact CD2-CZ3 3.76Å; F156-W530 HydrophobicContact CE1-CB 4.18Å; F156-W530 HydrophobicContact CE1-CD2 4.32Å; F156-W530 AromaticContact CE1-CE3 3.85Å; F156-W530 HydrophobicContact CE1-CE3 3.85Å; F156-W530 HydrophobicContact CE2-CB 4.5Å; F156-W530 AromaticContact CE2-CE3 3.64Å; F156-W530 HydrophobicContact CE2-CE3 3.64Å; F156-W530 HydrophobicContact CE2-CZ3 4.33Å; F156-W530 AromaticContact CG-CE3 3.58Å; F156-W530 HydrophobicContact CG-CE3 3.58Å; F156-W530 AromaticContact CG-CZ3 3.64Å; F156-W530 HydrophobicContact CG-CZ3 3.64Å; F156-W530 HydrophobicContact CZ-CB 3.83Å; F156-W530 HydrophobicContact CZ-CD2 4.39Å; F156-W530 AromaticContact CZ-CE3 3.79Å; F156-W530 HydrophobicContact CZ-CE3 3.79Å; F156-W530 HydrophobicContact CZ-CG 4.47Å
157A94.7Very high93.3Very high76 Ų7652.3 Ų52.363%0.62829%0.287SS*.Hα-helixtrans-61.8-38.6178.600000112.8E153 K154E153-A157 VanDerWaalsContact O-CB 3.29Å; E153-A157 WeakPolarHBondContact O-CB 3.45Å; E153-A157 PolarHBondContact O-N 2.8Å; K154-A157 PolarHBondContact O-N 3.12Å
158V92.7Very high93.2Very high33 Ų3350.3 Ų50.320%0.227%0.272CS..Hα-helixtrans-72-33.4179.3175.60000111.7K154 I155 F156 N160 H459 F473 L496K154-V158 VanDerWaalsContact O-CG2 3.28Å; K154-V158 WeakPolarHBondContact O-CG2 3.3Å; K154-V158 PolarHBondContact O-N 3.02Å; I155-V158 PolarHBondContact O-N 3.4Å; F156-V158 VanDerWaalsContact C-N 3.32Å; F156-V158 PolarHBondContact O-N 3.28Å; V158-N160 VanDerWaalsContact C-N 3.27Å; V158-N160 PolarHBondContact O-N 3.11Å; V158-H459 WeakPolarHBondContact CG2-CE1 3.12Å; V158-H459 WeakPolarHBondContact CG2-NE2 3.28Å; V158-F473 HydrophobicContact CB-CE1 4.11Å; V158-F473 HydrophobicContact CB-CZ 4.4Å; V158-F473 HydrophobicContact CG1-CE1 4.34Å; V158-F473 HydrophobicContact CG1-CZ 4.36Å; V158-F473 HydrophobicContact CG2-CE1 4.12Å; V158-L496 HydrophobicContact CG1-CD2 3.63Å
159C88.1Confident93.2Very high2 Ų253.3 Ų53.31%0.01429%0.285CS..  trans-81.969179.5-169.90000111.6I155 F156 L496 L518 K521 L522I155-C159 PolarHBondContact O-N 3.09Å; F156-C159 PolarHBondContact O-N 3.48Å; C159-L496 HydrophobicContact CB-CD1 4.36Å; C159-L518 HydrophobicContact CB-CD1 3.3Å; C159-L518 WeakPolarHBondContact SG-CD1 3.44Å; C159-K521 HydrophobicContact CB-CD 4.46Å; C159-K521 WeakPolarHBondContact O-CE 3.15Å; C159-K521 PolarHBondContact O-NZ 3.18Å; C159-L522 WeakPolarHBondContact SG-CD2 3.45Å; C159-L522 VanDerWaalsContact SG-CG 3.58Å
160N83.2Confident93Very high149 Ų14950.7 Ų50.780%0.79727%0.269SS*.  trans-11444.4177.9-15928.2000112.2V158V158-N160 VanDerWaalsContact C-N 3.27Å; V158-N160 PolarHBondContact O-N 3.11Å
161F84.8Confident92.8Very high40 Ų4054.5 Ų54.518%0.17529%0.285CS..  trans-126.8152174.958.2-96.7000110.1M163 K493 P494 L496 L522F161-M163 HydrophobicContact CE2-SD 4.18Å; F161-K493 HydrophobicContact CG-CB 4.46Å; F161-P494 HydrophobicContact CE1-CG 4.49Å; F161-L496 HydrophobicContact CE1-CD1 3.95Å; F161-L496 HydrophobicContact CE1-CG 4.32Å; F161-L496 HydrophobicContact CZ-CD1 3.95Å; F161-L496 HydrophobicContact CZ-CG 4.43Å; F161-L522 HydrophobicContact CD2-CD2 4.08Å; F161-L522 HydrophobicContact CE2-CD2 3.57Å; F161-L522 HydrophobicContact CZ-CD2 4.09Å
162E82.1Confident92.6Very high132 Ų13260 Ų6062%0.61731%0.314SS*.  trans-97.5149.8176.3-63.8-167.2175.800111.4R306E162-R306 IonicContact OE1-NH1 3.51Å; E162-R306 IonicContact OE2-CZ 2.72Å; E162-R306 IonicContact OE2-NH1 3.84Å; E162-R306 PolarHBondContact OE2-NH1 3.44Å; E162-R306 IonicContact OE2-NH2 3.62Å; E162-R306 PolarHBondContact OE2-NH2 3.41Å
163M88.1Confident92.5Very high13 Ų1359.2 Ų59.26%0.06431%0.31CS..  trans-79.6146.6171.9-65.5-54.8-65.200110.6F161 E360 C362 L522F161-M163 HydrophobicContact CE2-SD 4.18Å; M163-E360 HydrophobicContact CE-CB 4.34Å; M163-E360 WeakPolarHBondContact CE-O 3.3Å; M163-C362 HydrophobicContact CE-CB 4.21Å; M163-C362 WeakPolarHBondContact CE-SG 3.35Å; M163-C362 PolarHBondContact SD-SG 2.98Å; M163-L522 HydrophobicContact CG-CD2 4.27Å; M163-L522 HydrophobicContact SD-CD2 4.35Å
164G89.6Confident92.5Very high33 Ų3357.6 Ų57.634%0.3431%0.305SS..  trans-64.8180172.100000112.1E360G164-E360 WeakPolarHBondContact O-CB 3.45Å; G164-E360 PolarHBondContact O-N 3.25Å
165I92.1Very high92.4Very high41 Ų4154.5 Ų54.521%0.2129%0.293CS..EExtended strand (participates in β ladder)trans-112.7137.7176-61.8155.9000108.3R180 V346 P357 C358I165-R180 HydrophobicContact CD1-CG 3.5Å; I165-R180 HydrophobicContact CG1-CG 4.42Å; I165-V346 HydrophobicContact CG2-CG1 4.13Å; I165-V346 HydrophobicContact CG2-CG2 4.36Å; I165-V346 WeakPolarHBondContact O-CG2 3.15Å; I165-P357 HydrophobicContact CG2-CB 3.83Å; I165-C358 CarbonylContact C-O 3.14Å; I165-C358 WeakPolarHBondContact CA-O 3.15Å
166E94.3Very high92.4Very high65 Ų6555.6 Ų55.630%0.30430%0.298SS..EExtended strand (participates in β ladder)trans-127.9152171.667.4175.7143.100111.2V168 R176 C358 E360 Q361E166-V168 HydrophobicContact CG-CG2 3.96Å; E166-R176 IonicContact OE1-CZ 3.23Å; E166-R176 IonicContact OE1-NH1 3.83Å; E166-R176 IonicContact OE1-NH2 2.96Å; E166-R176 PolarHBondContact OE1-NH2 2.92Å; E166-C358 PolarHBondContact N-O 2.8Å; E166-C358 PolarHBondContact O-N 2.74Å; E166-E360 HydrophobicContact CG-CB 4.48Å; E166-E360 WeakPolarHBondContact OE1-CA 3.43Å; E166-Q361 PolarHBondContact OE1-N 2.86Å
167A95Very high92.4Very high25 Ų2554.7 Ų54.721%0.20729%0.294CS..EExtended strand (participates in β ladder)trans-83.4118.8173.900000110.2V346 R349 Y355A167-V346 HydrophobicContact CB-CB 4.48Å; A167-V346 HydrophobicContact CB-CG1 4.02Å; A167-R349 HydrophobicContact CB-CB 3.47Å; A167-R349 VanDerWaalsContact CB-CB 3.47Å; A167-R349 HydrophobicContact CB-CG 3.85Å; A167-Y355 HydrophobicContact CB-CD1 4.22Å
168V96.7Very high92.4Very high8 Ų851.1 Ų51.15%0.04826%0.264CS..EExtended strand (participates in β ladder)trans-111.1129.4179.9-177.80000110.2E166 H170 N172 A173 R176 Y355 L356 C358E166-V168 HydrophobicContact CG-CG2 3.96Å; V168-H170 PolarHBondContact O-N 2.85Å; V168-N172 HydrophobicContact CG1-CB 4.39Å; V168-A173 HydrophobicContact CG1-CB 4.11Å; V168-R176 HydrophobicContact CG1-CG 4.33Å; V168-R176 VanDerWaalsContact CG2-NH1 3.33Å; V168-Y355 CarbonylContact O-C 3.58Å; V168-Y355 VanDerWaalsContact O-CA 3.29Å; V168-Y355 WeakPolarHBondContact O-CA 3.36Å; V168-L356 PolarHBondContact N-O 2.94Å; V168-L356 PolarHBondContact O-N 2.91Å; V168-C358 HydrophobicContact CB-CB 4.26Å; V168-C358 HydrophobicContact CG2-CB 3.6Å
169F96.3Very high92.5Very high72 Ų7249.5 Ų49.532%0.31626%0.255SS..EExtended strand (participates in β ladder)trans-65131.2174.6-174.4-124.7000110K171 N172 A173 G354 Y355F169-K171 HydrophobicContact CD1-CB 3.88Å; F169-K171 HydrophobicContact CD1-CG 4.13Å; F169-K171 HydrophobicContact CE1-CB 3.79Å; F169-K171 HydrophobicContact CE1-CD 3.73Å; F169-K171 HydrophobicContact CE1-CG 3.57Å; F169-K171 HydrophobicContact CZ-CD 4.27Å; F169-K171 HydrophobicContact CZ-CG 4.14Å; F169-K171 PolarHBondContact O-N 3.36Å; F169-N172 CarbonylContact O-C 3.57Å; F169-N172 WeakPolarHBondContact O-CA 3.36Å; F169-N172 PolarHBondContact O-N 2.82Å; F169-A173 PolarHBondContact O-N 2.78Å; F169-G354 WeakPolarHBondContact CD2-O 3.29Å; F169-Y355 HydrophobicContact CB-CD1 4.08Å; F169-Y355 HydrophobicContact CB-CE1 3.75Å; F169-Y355 HydrophobicContact CD2-CE1 4.27Å; F169-Y355 HydrophobicContact CD2-CE2 4.28Å; F169-Y355 HydrophobicContact CG-CE1 4.46Å
170H94.9Very high92.6Very high55 Ų5549.8 Ų49.826%0.25526%0.255SS..G310 helixtrans-53.7-33.4-17069.3-77.1000114.4V168 N172 A173 L324 G354V168-H170 PolarHBondContact O-N 2.85Å; H170-N172 PolarHBondContact O-N 2.89Å; H170-A173 WeakPolarHBondContact O-CB 3.21Å; H170-A173 PolarHBondContact O-N 3.2Å; H170-A173 VanDerWaalsContact O-N 3.12Å; H170-L324 HydrophobicContact CB-CD1 3.98Å; H170-L324 HydrophobicContact CB-CD2 3.68Å; H170-L324 HydrophobicContact CB-CG 4.5Å; H170-G354 PolarHBondContact N-O 3.24Å; H170-G354 PolarHBondContact ND1-O 3.17Å
171K92.5Very high93Very high153 Ų15342.9 Ų42.967%0.66522%0.219SC*.G310 helixtrans-65.9-21.1177.2-59.3-165.3-177.2178.80113.7F169F169-K171 HydrophobicContact CD1-CB 3.88Å; F169-K171 HydrophobicContact CD1-CG 4.13Å; F169-K171 HydrophobicContact CE1-CB 3.79Å; F169-K171 HydrophobicContact CE1-CD 3.73Å; F169-K171 HydrophobicContact CE1-CG 3.57Å; F169-K171 HydrophobicContact CZ-CD 4.27Å; F169-K171 HydrophobicContact CZ-CG 4.14Å; F169-K171 PolarHBondContact O-N 3.36Å
172N94.6Very high93.3Very high116 Ų11641.1 Ų41.162%0.6221%0.211SC*.G310 helixtrans-107.67.7177.8-59.4-18.7000111.9V168 F169 H170V168-N172 HydrophobicContact CG1-CB 4.39Å; F169-N172 CarbonylContact O-C 3.57Å; F169-N172 WeakPolarHBondContact O-CA 3.36Å; F169-N172 PolarHBondContact O-N 2.82Å; H170-N172 PolarHBondContact O-N 2.89Å
173A96Very high93.8Very high0 Ų039.5 Ų39.50%020%0.202CC..  trans-85.9-7.2-174.600000113.6V168 F169 H170 G175 R176 L310 L315 L356V168-A173 HydrophobicContact CG1-CB 4.11Å; F169-A173 PolarHBondContact O-N 2.78Å; H170-A173 WeakPolarHBondContact O-CB 3.21Å; H170-A173 PolarHBondContact O-N 3.2Å; H170-A173 VanDerWaalsContact O-N 3.12Å; A173-G175 PolarHBondContact O-N 2.65Å; A173-R176 WeakPolarHBondContact O-CB 3.27Å; A173-R176 WeakPolarHBondContact O-CG 3.36Å; A173-R176 PolarHBondContact O-N 3.44Å; A173-L310 HydrophobicContact CB-CD1 3.96Å; A173-L310 WeakPolarHBondContact O-CB 3.46Å; A173-L315 HydrophobicContact CB-CD2 3.92Å; A173-L356 HydrophobicContact CB-CD1 4.21Å
174L96.2Very high94Very high100 Ų10039.1 Ų39.152%0.52420%0.201SC..THydrogen-bonded Turntrans-58.1127.5177-175.667.2000110.8R176 L315L174-R176 PolarHBondContact O-N 2.85Å; L174-L315 HydrophobicContact CB-CD1 4.31Å; L174-L315 HydrophobicContact CD1-CD1 4.31Å
175G95.2Very high94.1Very high7 Ų739.8 Ų39.87%0.07219%0.193CC..THydrogen-bonded Turntrans78-4.6-178.400000114.9A173 R309 L310A173-G175 PolarHBondContact O-N 2.65Å; G175-R309 PolarHBondContact O-NH1 3.15Å; G175-L310 PolarHBondContact N-O 3.47Å
176R97Very high94Very high24 Ų2442 Ų429%0.09120%0.202CC..  trans-75.4166.4173.8-56.5-61.1-57.8-93-7110.6E166 V168 A173 L174 R309 L310 C358 L359E166-R176 IonicContact OE1-CZ 3.23Å; E166-R176 IonicContact OE1-NH1 3.83Å; E166-R176 IonicContact OE1-NH2 2.96Å; E166-R176 PolarHBondContact OE1-NH2 2.92Å; V168-R176 HydrophobicContact CG1-CG 4.33Å; V168-R176 VanDerWaalsContact CG2-NH1 3.33Å; A173-R176 WeakPolarHBondContact O-CB 3.27Å; A173-R176 WeakPolarHBondContact O-CG 3.36Å; A173-R176 PolarHBondContact O-N 3.44Å; L174-R176 PolarHBondContact O-N 2.85Å; R176-R309 CarbonylContact O-C 3.5Å; R176-R309 WeakPolarHBondContact O-CA 3.42Å; R176-L310 HydrophobicContact CB-CD1 4.46Å; R176-L310 WeakPolarHBondContact O-CB 3.27Å; R176-L310 PolarHBondContact O-N 2.82Å; R176-C358 HydrophobicContact CB-CB 4.26Å; R176-L359 PolarHBondContact NH2-O 3.41Å
177V97Very high94Very high5 Ų540.1 Ų40.13%0.0320%0.197CC..BIsolated β-bridgetrans-117.2135.5-179.3-179.30000109.1G179 G307 L308 R309 C358 L359 D523V177-G179 PolarHBondContact O-N 3.2Å; V177-G307 WeakPolarHBondContact CG1-O 3.35Å; V177-L308 CarbonylContact C-O 3.2Å; V177-L308 WeakPolarHBondContact CA-O 3.37Å; V177-R309 HydrophobicContact CG2-CB 4.27Å; V177-R309 HydrophobicContact CG2-CG 4.38Å; V177-C358 CarbonylContact O-C 3.57Å; V177-C358 WeakPolarHBondContact O-CA 3.47Å; V177-C358 VanDerWaalsContact O-CB 3.24Å; V177-C358 WeakPolarHBondContact O-CB 3.23Å; V177-L359 HydrophobicContact CB-CD1 3.96Å; V177-L359 HydrophobicContact CB-CG 4.37Å; V177-L359 HydrophobicContact CG1-CD1 3.64Å; V177-L359 HydrophobicContact CG1-CG 4.25Å; V177-L359 PolarHBondContact O-N 2.99Å; V177-D523 HydrophobicContact CG2-CB 3.99Å
178L95.3Very high94Very high0 Ų040.5 Ų40.50%020%0.195CC..BIsolated β-bridgetrans-62.1122.8173.1-73.8-174.5000110.3R180 L182 F304 G307 L308 L310 I318 L356L178-R180 VanDerWaalsContact C-N 3.28Å; L178-L182 HydrophobicContact CD1-CD1 4.05Å; L178-L182 HydrophobicContact CD1-CG 4.34Å; L178-L182 HydrophobicContact CD2-CD1 3.89Å; L178-F304 HydrophobicContact CD1-CB 3.89Å; L178-G307 PolarHBondContact O-N 2.96Å; L178-L308 HydrophobicContact CB-CB 4.45Å; L178-L308 HydrophobicContact CD1-CB 4.14Å; L178-L308 HydrophobicContact CD1-CD2 4.1Å; L178-L308 HydrophobicContact CG-CB 4.41Å; L178-L308 PolarHBondContact N-O 3.47Å; L178-L310 HydrophobicContact CD1-CD2 4.39Å; L178-L310 HydrophobicContact CD2-CD1 4.13Å; L178-L310 HydrophobicContact CD2-CD2 4.12Å; L178-L310 HydrophobicContact CD2-CG 4.47Å; L178-L310 HydrophobicContact CG-CD2 3.9Å; L178-L310 HydrophobicContact CG-CG 4.39Å; L178-I318 HydrophobicContact CD1-CD1 4.35Å; L178-L356 HydrophobicContact CD2-CB 4.48Å
179G92.9Very high93.9Very high0 Ų040.8 Ų40.80%020%0.197CC..SBendtrans-81.6-12177.200000113.3V177 R306 P357V177-G179 PolarHBondContact O-N 3.2Å; G179-R306 VanDerWaalsContact O-CD 3.3Å; G179-R306 WeakPolarHBondContact O-CD 3.15Å; G179-R306 WeakPolarHBondContact O-CG 3.48Å; G179-R306 PolarHBondContact O-NE 3.1Å; G179-P357 PolarHBondContact N-O 3.37Å
180R90.8Very high93.6Very high7 Ų740.4 Ų40.43%0.02620%0.201CC..SBendtrans-146.9155.4179.7-72.5-159.858.7178.6-25.7111.6I165 L178 E339 G340 P357I165-R180 HydrophobicContact CD1-CG 3.5Å; I165-R180 HydrophobicContact CG1-CG 4.42Å; L178-R180 VanDerWaalsContact C-N 3.28Å; R180-E339 WeakPolarHBondContact CA-OE2 3.34Å; R180-E339 VanDerWaalsContact CB-OE2 3.29Å; R180-E339 WeakPolarHBondContact CB-OE2 3.39Å; R180-E339 WeakPolarHBondContact CG-OE2 3.08Å; R180-E339 IonicContact CZ-OE2 3.69Å; R180-E339 IonicContact NE-OE2 3.44Å; R180-E339 PolarHBondContact NE-OE2 2.87Å; R180-E339 IonicContact NH2-OE2 3.11Å; R180-G340 PolarHBondContact NH1-O 3.2Å; R180-P357 HydrophobicContact CB-CG 4.43Å
181S92.4Very high93.4Very high4 Ų441.4 Ų41.43%0.02821%0.205CC..  trans-74.8137.6174.7-580000110.8F304 R306 E339S181-F304 CarbonylContact C-O 3.57Å; S181-F304 VanDerWaalsContact CA-O 3.22Å; S181-F304 WeakPolarHBondContact CA-O 3.44Å; S181-R306 PolarHBondContact OG-N 2.96Å; S181-E339 WeakPolarHBondContact CB-OE1 3.18Å; S181-E339 PolarHBondContact N-OE1 2.88Å; S181-E339 PolarHBondContact N-OE2 2.77Å; S181-E339 VanDerWaalsContact N-OE2 3.09Å; S181-E339 PolarHBondContact OG-OE1 3.08Å
182L90.9Very high93.4Very high4 Ų437.6 Ų37.62%0.02119%0.192CC..EExtended strand (participates in β ladder)trans-122.3123.6-177.7-57.2179.3000109.9L178 V303 F304 L323 W327 L356 P357L178-L182 HydrophobicContact CD1-CD1 4.05Å; L178-L182 HydrophobicContact CD1-CG 4.34Å; L178-L182 HydrophobicContact CD2-CD1 3.89Å; L182-V303 CarbonylContact O-C 3.53Å; L182-V303 WeakPolarHBondContact O-CA 3.43Å; L182-F304 HydrophobicContact CB-CB 4.36Å; L182-F304 PolarHBondContact N-O 3.41Å; L182-F304 PolarHBondContact O-N 3.04Å; L182-L323 HydrophobicContact CB-CD1 3.81Å; L182-L323 HydrophobicContact CB-CD2 4.05Å; L182-L323 HydrophobicContact CD1-CD1 4.13Å; L182-W327 HydrophobicContact CD2-CH2 3.56Å; L182-W327 HydrophobicContact CD2-CZ2 3.69Å; L182-L356 HydrophobicContact CD1-CD2 4.08Å; L182-P357 HydrophobicContact CD2-CG 3.87Å
183K91.5Very high93.3Very high97 Ų9732.4 Ų32.442%0.42217%0.165SC..EExtended strand (participates in β ladder)trans-87.7135.9174.2-173.3177.4-177.9-179.30110.1R185 K300 V303 L323 V335K183-R185 PolarHBondContact O-N 2.81Å; K183-K300 WeakPolarHBondContact CE-O 3.38Å; K183-K300 WeakPolarHBondContact CG-O 3.42Å; K183-V303 HydrophobicContact CB-CG2 4.42Å; K183-V303 HydrophobicContact CG-CG2 4.41Å; K183-L323 WeakPolarHBondContact O-CD2 3.41Å; K183-V335 HydrophobicContact CB-CG2 3.86Å
184S92.9Very high93.3Very high6 Ų632.6 Ų32.64%0.04217%0.166CC..  trans-58.3134.8178.4-173.20000112.2Q186 L298 D299 K300 F302 A321S184-Q186 PolarHBondContact OG-O 3.31Å; S184-L298 WeakPolarHBondContact OG-CD2 3.47Å; S184-D299 WeakPolarHBondContact CB-O 3.48Å; S184-K300 VanDerWaalsContact O-O 3.08Å; S184-F302 PolarHBondContact N-O 2.96Å; S184-A321 WeakPolarHBondContact OG-CB 3.23Å
185R91.2Very high93.3Very high46 Ų4631.6 Ų31.617%0.17416%0.161CC..SBendtrans-91.9-21.8176.8-66.1-177.3172.714912.8112.5K183 K300 A321 L323 T325 D331K183-R185 PolarHBondContact O-N 2.81Å; R185-K300 WeakPolarHBondContact O-CE 3.45Å; R185-K300 PolarHBondContact O-NZ 3.22Å; R185-A321 WeakPolarHBondContact CB-O 3.47Å; R185-A321 PolarHBondContact N-O 2.98Å; R185-L323 HydrophobicContact CG-CD2 4.34Å; R185-T325 PolarHBondContact NH1-O 3.4Å; R185-T325 PolarHBondContact NH1-OG1 3.04Å; R185-D331 VanDerWaalsContact CZ-CG 3.46Å; R185-D331 IonicContact CZ-OD1 3.55Å; R185-D331 IonicContact CZ-OD2 3.52Å; R185-D331 VanDerWaalsContact NE-CG 3.33Å; R185-D331 IonicContact NE-OD1 3.55Å; R185-D331 PolarHBondContact NE-OD1 2.79Å; R185-D331 IonicContact NE-OD2 3.59Å; R185-D331 VanDerWaalsContact NH2-CB 3.27Å; R185-D331 VanDerWaalsContact NH2-CG 3.29Å; R185-D331 IonicContact NH2-OD1 2.8Å; R185-D331 PolarHBondContact NH2-OD1 3.06Å; R185-D331 IonicContact NH2-OD2 2.63Å
186Q91.1Very high93.3Very high87 Ų8734.5 Ų34.541%0.40717%0.174SC..SBendtrans-136.1143.7-174-163.8169.313.900111.1S184 P190 A321S184-Q186 PolarHBondContact OG-O 3.31Å; Q186-P190 HydrophobicContact CG-CB 3.84Å; Q186-A321 PolarHBondContact N-O 2.72Å
187C94.1Very high93.2Very high27 Ų2737.4 Ų37.418%0.18219%0.191CC..  trans-67.9150.5169.8-70.70000111P189 P190 G295 L298C187-P189 CarbonylContact C-O 3.52Å; C187-P189 VanDerWaalsContact C-O 3.28Å; C187-P189 VanDerWaalsContact CB-O 3.29Å; C187-P189 WeakPolarHBondContact CB-O 3.38Å; C187-P189 CarbonylContact O-C 3.53Å; C187-P190 WeakPolarHBondContact O-CA 3.06Å; C187-P190 VanDerWaalsContact O-N 3.14Å; C187-G295 VanDerWaalsContact CB-CA 3.49Å; C187-L298 CarbonylContact C-O 3.6Å; C187-L298 WeakPolarHBondContact CA-O 3.42Å
188I94.6Very high93.2Very high33 Ų3337.2 Ų37.217%0.16919%0.19CC..BIsolated β-bridgetrans-119.9116.5167.7-52.1179.8000108G295 D297 L298 L317I188-G295 CarbonylContact O-C 3.55Å; I188-G295 VanDerWaalsContact O-CA 3.31Å; I188-G295 WeakPolarHBondContact O-CA 3.37Å; I188-D297 HydrophobicContact CB-CB 4.42Å; I188-D297 HydrophobicContact CG2-CB 4.28Å; I188-D297 WeakPolarHBondContact O-CB 3.44Å; I188-D297 PolarHBondContact O-N 2.79Å; I188-L298 HydrophobicContact CB-CB 4Å; I188-L298 HydrophobicContact CD1-CB 4.09Å; I188-L298 HydrophobicContact CD1-CD1 4.37Å; I188-L298 HydrophobicContact CD1-CD2 4.3Å; I188-L298 HydrophobicContact CG1-CB 4.13Å; I188-L298 HydrophobicContact CG1-CD2 4.4Å; I188-L298 PolarHBondContact N-O 3.35Å; I188-L298 PolarHBondContact O-N 3Å; I188-L317 HydrophobicContact CD1-CD2 4.3Å
189P93.5Very high93.2Very high14 Ų1437.4 Ų37.49%0.09119%0.191CC..SBendcis-64.2161.1-13.431.7-35.7000111.6C187 F191 R292 A294 G295 D297C187-P189 CarbonylContact C-O 3.52Å; C187-P189 VanDerWaalsContact C-O 3.28Å; C187-P189 VanDerWaalsContact CB-O 3.29Å; C187-P189 WeakPolarHBondContact CB-O 3.38Å; C187-P189 CarbonylContact O-C 3.53Å; P189-F191 VanDerWaalsContact C-N 3.29Å; P189-F191 WeakPolarHBondContact CG-O 3.34Å; P189-F191 PolarHBondContact O-N 3.35Å; P189-R292 HydrophobicContact CG-CG 4.03Å; P189-A294 CarbonylContact O-C 3.47Å; P189-A294 VanDerWaalsContact O-CA 3.32Å; P189-A294 WeakPolarHBondContact O-CA 3.34Å; P189-G295 PolarHBondContact O-N 3.35Å; P189-D297 VanDerWaalsContact CD-OD2 3.32Å; P189-D297 WeakPolarHBondContact CD-OD2 3.45Å
190P90.9Very high93.4Very high63 Ų6337.4 Ų37.441%0.40919%0.191SC..SBendtrans-77.1-13-176.128.9-35.2000114.9Q186 C187Q186-P190 HydrophobicContact CG-CB 3.84Å; C187-P190 WeakPolarHBondContact O-CA 3.06Å; C187-P190 VanDerWaalsContact O-N 3.14Å
191F90.1Very high93.7Very high77 Ų7737.2 Ų37.234%0.33819%0.19SC..SBendtrans-148166.1178.549.5-104.3000108.5P189 A193 P243P189-F191 VanDerWaalsContact C-N 3.29Å; P189-F191 WeakPolarHBondContact CG-O 3.34Å; P189-F191 PolarHBondContact O-N 3.35Å; F191-A193 HydrophobicContact CD2-CB 4.25Å; F191-A193 HydrophobicContact CE2-CB 4.08Å; F191-A193 PolarHBondContact O-N 2.9Å; F191-P243 HydrophobicContact CD2-CB 3.85Å; F191-P243 HydrophobicContact CE2-CB 3.78Å; F191-P243 HydrophobicContact CZ-CB 4.4Å
192D92.6Very high94Very high72 Ų7240.5 Ų40.539%0.38520%0.202SC..  trans-63.4121.9172.6-68.5-2.3000109.1I244 I291 R292 S293 A294D192-I244 HydrophobicContact CB-CB 4.1Å; D192-I244 HydrophobicContact CB-CG1 3.93Å; D192-I244 WeakPolarHBondContact O-CG1 3.37Å; D192-I244 PolarHBondContact O-N 3.31Å; D192-I291 HydrophobicContact CB-CG2 4.02Å; D192-R292 WeakPolarHBondContact CA-O 3.19Å; D192-S293 VanDerWaalsContact OD1-CA 3.26Å; D192-S293 WeakPolarHBondContact OD1-CA 3.26Å; D192-A294 PolarHBondContact OD1-N 2.71Å
193A93.3Very high94.3Very high7 Ų743.3 Ų43.36%0.05821%0.214CC..EExtended strand (participates in β ladder)trans-122.5147.8-173.200000111.8F191 G242 R292F191-A193 HydrophobicContact CD2-CB 4.25Å; F191-A193 HydrophobicContact CE2-CB 4.08Å; F191-A193 PolarHBondContact O-N 2.9Å; A193-G242 WeakPolarHBondContact CA-O 3.44Å; A193-R292 PolarHBondContact N-O 3.28Å; A193-R292 PolarHBondContact O-N 2.83Å
194S95.4Very high94.5Very high4 Ų445.6 Ų45.63%0.02823%0.228CC..EExtended strand (participates in β ladder)trans-70.2134.6174.2-170.50000111.6M196 G241 G242S194-M196 PolarHBondContact OG-N 3.33Å; S194-M196 PolarHBondContact OG-O 2.68Å; S194-G241 PolarHBondContact O-N 2.99Å; S194-G242 PolarHBondContact N-O 3.44Å
195I95.6Very high94.6Very high79 Ų7946.1 Ų46.141%0.40523%0.231SC..SBendtrans-82.4-22.2171.9-62.9176000111.3F290 R292I195-F290 HydrophobicContact CB-CB 4.38Å; I195-F290 WeakPolarHBondContact CB-O 3.48Å; I195-F290 WeakPolarHBondContact CG1-O 3.13Å; I195-F290 PolarHBondContact N-O 3.47Å; I195-R292 HydrophobicContact CD1-CB 4.07Å; I195-R292 HydrophobicContact CG1-CB 3.78Å
196M95.5Very high94.7Very high69 Ų6945 Ų4534%0.3423%0.233SC..SBendtrans-127.6155.5-172.3-60.6-68.9-170.600111.5S194 T240 I251 P253 F290S194-M196 PolarHBondContact OG-N 3.33Å; S194-M196 PolarHBondContact OG-O 2.68Å; M196-T240 VanDerWaalsContact C-OG1 3.3Å; M196-I251 HydrophobicContact CB-CG2 4.35Å; M196-P253 HydrophobicContact CB-CB 4.43Å; M196-P253 HydrophobicContact CB-CG 4.34Å; M196-P253 HydrophobicContact CG-CG 4.18Å; M196-F290 HydrophobicContact CE-CD1 3.76Å; M196-F290 HydrophobicContact CE-CE1 3.53Å; M196-F290 HydrophobicContact CE-CZ 4.12Å; M196-F290 HydrophobicContact CG-CB 4.08Å; M196-F290 HydrophobicContact CG-CD1 3.94Å; M196-F290 HydrophobicContact CG-CD2 4.25Å; M196-F290 HydrophobicContact CG-CE1 4.45Å; M196-F290 HydrophobicContact CG-CG 3.84Å
197D95.6Very high94.8Very high84 Ų8443.9 Ų43.945%0.44924%0.239SC..SBendtrans-76129.3163.2-63.5-65.4000109.2S239 T240 P253 V254D197-S239 WeakPolarHBondContact OD1-CA 3.42Å; D197-S239 WeakPolarHBondContact OD1-CB 3.29Å; D197-T240 VanDerWaalsContact CG-OG1 3.23Å; D197-T240 PolarHBondContact N-OG1 2.84Å; D197-T240 VanDerWaalsContact N-OG1 3.15Å; D197-T240 PolarHBondContact OD1-N 2.82Å; D197-T240 PolarHBondContact OD1-OG1 3.43Å; D197-T240 PolarHBondContact OD2-OG1 3.18Å; D197-P253 WeakPolarHBondContact O-CA 3.39Å; D197-V254 PolarHBondContact O-N 3.44Å
198G96Very high94.8Very high2 Ų247.2 Ų47.22%0.02126%0.255CS..EExtended strand (participates in β ladder)trans166.4-137.4-174.400000114.3R237 V238 V252G198-R237 CarbonylContact O-C 3.59Å; G198-R237 WeakPolarHBondContact O-CA 3.41Å; G198-V238 PolarHBondContact N-O 3.44Å; G198-V238 PolarHBondContact O-N 2.79Å; G198-V238 VanDerWaalsContact O-O 3.13Å; G198-V252 CarbonylContact C-O 3.59Å; G198-V252 VanDerWaalsContact CA-O 3.26Å; G198-V252 WeakPolarHBondContact CA-O 3.24Å
199Y97.1Very high94.9Very high3 Ų350.8 Ų50.81%0.01227%0.271CS..EExtended strand (participates in β ladder)trans-130.8129.1-175-54.8-93.8000111.1V212 V236 R237 I251 V252 V254 T257 E275 I278Y199-V212 HydrophobicContact CD1-CG2 4.28Å; Y199-V212 HydrophobicContact CE1-CG2 3.91Å; Y199-V236 CarbonylContact C-O 3.45Å; Y199-V236 WeakPolarHBondContact CA-O 3.49Å; Y199-R237 HydrophobicContact CD1-CB 4.21Å; Y199-R237 HydrophobicContact CE1-CB 4.16Å; Y199-R237 HydrophobicContact CE1-CG 4.24Å; Y199-R237 PolarHBondContact OH-NH1 2.86Å; Y199-I251 WeakPolarHBondContact O-CA 3.48Å; Y199-V252 PolarHBondContact N-O 3.2Å; Y199-V252 PolarHBondContact O-N 2.84Å; Y199-V254 HydrophobicContact CE2-CG2 4.46Å; Y199-T257 HydrophobicContact CD2-CG2 3.58Å; Y199-T257 HydrophobicContact CE2-CG2 3.72Å; Y199-T257 WeakPolarHBondContact CE2-OG1 3.49Å; Y199-E275 WeakPolarHBondContact CE1-OE2 3.31Å; Y199-E275 PolarHBondContact OH-OE1 3.24Å; Y199-E275 PolarHBondContact OH-OE2 3.4Å; Y199-I278 HydrophobicContact CD1-CG1 4.1Å; Y199-I278 HydrophobicContact CD2-CD1 4.4Å; Y199-I278 HydrophobicContact CE1-CG1 4.03Å; Y199-I278 HydrophobicContact CE1-CG2 3.86Å; Y199-I278 HydrophobicContact CE2-CG1 4.47Å; Y199-I278 HydrophobicContact CE2-CG2 4.49Å; Y199-I278 HydrophobicContact CG-CD1 4.35Å; Y199-I278 HydrophobicContact CG-CG1 4.34Å; Y199-I278 WeakPolarHBondContact OH-CG2 3.32Å
200A96.7Very high95.1Very high0 Ų050.1 Ų50.10%027%0.267CS..EExtended strand (participates in β ladder)trans-75.1120166.700000108.9C235 V236 V238 P245 A248 I251A200-C235 VanDerWaalsContact O-CA 3.31Å; A200-C235 WeakPolarHBondContact O-CA 3.32Å; A200-C235 WeakPolarHBondContact O-CB 3.47Å; A200-V236 HydrophobicContact CB-CB 4.48Å; A200-V236 PolarHBondContact N-O 3.17Å; A200-V236 PolarHBondContact O-N 3.09Å; A200-V236 VanDerWaalsContact O-N 3.1Å; A200-V238 HydrophobicContact CB-CG1 3.84Å; A200-V238 HydrophobicContact CB-CG2 4.42Å; A200-P245 HydrophobicContact CB-CG 3.75Å; A200-A248 HydrophobicContact CB-CB 3.78Å; A200-I251 HydrophobicContact CB-CD1 3.67Å
201V97.5Very high95.4Very high3 Ų352.5 Ų52.52%0.01827%0.271CS..EExtended strand (participates in β ladder)trans-131.6171.6-173.4-570000110.5L210 C235 A248 D249 C250 V252 P284V201-L210 HydrophobicContact CB-CD1 4.11Å; V201-L210 HydrophobicContact CG1-CD1 3.51Å; V201-C235 HydrophobicContact CG1-CB 3.82Å; V201-A248 WeakPolarHBondContact O-CA 3.45Å; V201-D249 PolarHBondContact O-N 3.1Å; V201-D249 VanDerWaalsContact O-N 3.08Å; V201-C250 HydrophobicContact CG2-CB 4.08Å; V201-C250 PolarHBondContact N-O 3.19Å; V201-C250 PolarHBondContact O-N 3.12Å; V201-V252 HydrophobicContact CG1-CG2 4.22Å; V201-V252 HydrophobicContact CG2-CG2 3.7Å; V201-P284 HydrophobicContact CG2-CG 4.4Å
202R97.6Very high95.6Very high73 Ų7349.1 Ų49.128%0.27526%0.256SS..  trans-92132.7164.4-63.8174.274.7-1314109.1M204 D205 V230 G247 D249R202-M204 PolarHBondContact O-N 3.03Å; R202-M204 VanDerWaalsContact O-N 3.16Å; R202-D205 IonicContact NH1-OD1 2.74Å; R202-D205 WeakPolarHBondContact O-CB 3.48Å; R202-D205 PolarHBondContact O-N 3.02Å; R202-V230 HydrophobicContact CG-CG1 3.91Å; R202-G247 VanDerWaalsContact CG-O 3.27Å; R202-G247 WeakPolarHBondContact CG-O 3.41Å; R202-D249 VanDerWaalsContact CA-OD1 3.3Å; R202-D249 WeakPolarHBondContact CA-OD1 3.08Å
203F97Very high95.6Very high63 Ų6348.2 Ų48.228%0.27625%0.253SS..G310 helixtrans-51.6-40.5175.7179.1-107.2000111.2D205 G206 D249 P284 I287F203-D205 VanDerWaalsContact C-N 3.26Å; F203-D205 PolarHBondContact O-N 3.19Å; F203-G206 PolarHBondContact O-N 3.49Å; F203-D249 WeakPolarHBondContact CB-OD1 3.49Å; F203-D249 PolarHBondContact N-OD1 3.26Å; F203-P284 HydrophobicContact CD2-CB 4.35Å; F203-P284 HydrophobicContact CD2-CG 4.05Å; F203-P284 WeakPolarHBondContact CE2-O 3.29Å; F203-I287 HydrophobicContact CB-CG1 3.9Å; F203-I287 HydrophobicContact CD1-CD1 4.25Å; F203-I287 HydrophobicContact CD1-CG1 3.66Å; F203-I287 HydrophobicContact CD2-CG1 4.31Å; F203-I287 HydrophobicContact CE1-CG1 4.29Å; F203-I287 HydrophobicContact CG-CG1 3.68Å
204M96.1Very high95.4Very high145 Ų14548.5 Ų48.571%0.71426%0.257SS*.G310 helixtrans-67-19.9-179.4-67.1-60.6-61.100114.6R202 G206R202-M204 PolarHBondContact O-N 3.03Å; R202-M204 VanDerWaalsContact O-N 3.16Å; M204-G206 VanDerWaalsContact C-N 3.29Å
205D95.8Very high95.1Very high18 Ų1849.9 Ų49.910%0.09627%0.268CS..G310 helixtrans-75.2-23.4179.6-70.3-17.1000111.4R202 F203 N208 L210 G233R202-D205 IonicContact NH1-OD1 2.74Å; R202-D205 WeakPolarHBondContact O-CB 3.48Å; R202-D205 PolarHBondContact O-N 3.02Å; F203-D205 VanDerWaalsContact C-N 3.26Å; F203-D205 PolarHBondContact O-N 3.19Å; D205-N208 WeakPolarHBondContact O-CB 3.44Å; D205-N208 PolarHBondContact O-ND2 2.99Å; D205-L210 HydrophobicContact CB-CD2 3.89Å; D205-G233 PolarHBondContact OD1-N 3.4Å; D205-G233 PolarHBondContact OD2-N 3.44Å
206G92.5Very high94.7Very high22 Ų2246.1 Ų46.123%0.22725%0.249CC..  trans59-147.8172.200000114.3F203 M204 N208F203-G206 PolarHBondContact O-N 3.49Å; M204-G206 VanDerWaalsContact C-N 3.29Å; G206-N208 PolarHBondContact O-N 2.94Å; G206-N208 VanDerWaalsContact O-N 3.1Å
207A93.4Very high94Very high64 Ų6448.5 Ų48.553%0.52926%0.255SS..SBendtrans-80.683.617700000110.1P283A207-P283 HydrophobicContact CB-CB 4.39Å; A207-P283 HydrophobicContact CB-CG 4.1Å
208N93.7Very high93.1Very high97 Ų9747.1 Ų47.152%0.51926%0.261SS..SBendtrans-134.1167.5-178.5-96.1-45.6000112.2D205 G206 L210 V280D205-N208 WeakPolarHBondContact O-CB 3.44Å; D205-N208 PolarHBondContact O-ND2 2.99Å; G206-N208 PolarHBondContact O-N 2.94Å; G206-N208 VanDerWaalsContact O-N 3.1Å; N208-L210 HydrophobicContact CB-CD2 4.22Å; N208-V280 PolarHBondContact O-N 3.34Å
209Q97.1Very high91.9Very high107 Ų10749.8 Ų49.850%0.529%0.289SS..EExtended strand (participates in β ladder)trans-79.5123.9163.6-69.7-173.82.700109.8I260 T277 I278 E279Q209-I260 HydrophobicContact CG-CG1 4.33Å; Q209-T277 HydrophobicContact CB-CG2 3.98Å; Q209-I278 CarbonylContact C-O 3.46Å; Q209-I278 VanDerWaalsContact CA-O 3.23Å; Q209-I278 WeakPolarHBondContact CA-O 3.47Å; Q209-E279 HydrophobicContact CG-CB 4.06Å; Q209-E279 HydrophobicContact CG-CG 4.4Å
210L97.3Very high90.4Very high1 Ų152.7 Ų52.71%0.00530%0.304CS..EExtended strand (participates in β ladder)trans-117.9137.2-177-54.8179.3000109.9V201 D205 N208 C235 T277 I278 V280V201-L210 HydrophobicContact CB-CD1 4.11Å; V201-L210 HydrophobicContact CG1-CD1 3.51Å; D205-L210 HydrophobicContact CB-CD2 3.89Å; N208-L210 HydrophobicContact CB-CD2 4.22Å; L210-C235 HydrophobicContact CB-CB 4.02Å; L210-C235 HydrophobicContact CD1-CB 4Å; L210-T277 WeakPolarHBondContact O-CA 3.48Å; L210-I278 HydrophobicContact CB-CD1 4.14Å; L210-I278 HydrophobicContact CB-CG1 4.49Å; L210-I278 HydrophobicContact CD1-CD1 4.43Å; L210-I278 PolarHBondContact N-O 2.95Å; L210-I278 PolarHBondContact O-N 2.79Å; L210-V280 HydrophobicContact CD1-CG2 3.75Å; L210-V280 HydrophobicContact CG-CG2 4.32Å
211K96.6Very high88.6Confident113 Ų11359.9 Ų59.949%0.49134%0.338SS..EExtended strand (participates in β ladder)trans-78.9128.2174.1-171.9171.7-174.8173.90110.5V213 G233 T234 C235 D276K211-V213 PolarHBondContact O-N 2.65Å; K211-G233 PolarHBondContact N-O 2.92Å; K211-T234 HydrophobicContact CB-CG2 4.48Å; K211-T234 CarbonylContact O-C 3.6Å; K211-T234 VanDerWaalsContact O-CA 3.28Å; K211-T234 WeakPolarHBondContact O-CA 3.46Å; K211-C235 PolarHBondContact O-N 2.77Å; K211-D276 CarbonylContact C-O 3.43Å; K211-D276 WeakPolarHBondContact CA-O 3.47Å
212V95Very high86.5Confident6 Ų664.5 Ų64.54%0.03636%0.362CS..EExtended strand (participates in β ladder)trans-81.3108.5176.6-173.90000109Y199 C235 R237 R263 E275 D276 I278Y199-V212 HydrophobicContact CD1-CG2 4.28Å; Y199-V212 HydrophobicContact CE1-CG2 3.91Å; V212-C235 CarbonylContact C-O 3.57Å; V212-C235 WeakPolarHBondContact CA-O 3.44Å; V212-R237 HydrophobicContact CG1-CB 4.32Å; V212-R263 PolarHBondContact O-NH1 3.2Å; V212-R263 VanDerWaalsContact O-NH1 3.08Å; V212-E275 HydrophobicContact CG2-CB 4.11Å; V212-D276 PolarHBondContact N-O 2.79Å; V212-I278 HydrophobicContact CG2-CG1 4.1Å; V212-I278 HydrophobicContact CG2-CG2 3.83Å
213V92.5Very high84.4Confident52 Ų5265.6 Ų65.632%0.31538%0.38SS..EExtended strand (participates in β ladder)trans-93.1-14.7-173.8-61.70000113.8K211 T234 C235 V236K211-V213 PolarHBondContact O-N 2.65Å; V213-T234 HydrophobicContact CG1-CG2 3.81Å; V213-C235 WeakPolarHBondContact CG2-O 3.27Å; V213-C235 PolarHBondContact N-O 3.11Å; V213-V236 HydrophobicContact CG2-CG2 3.6Å
214G89.6Confident82.7Confident14 Ų1464.5 Ų64.514%0.14438%0.382CS..EExtended strand (participates in β ladder)trans-179.1-17617700000111.8R237G214-R237 PolarHBondContact O-N 3.04Å
215A88.6Confident81Confident32 Ų3258.2 Ų58.226%0.26435%0.353SS..EExtended strand (participates in β ladder)trans-133.4144.2174.300000110.5Y217 R237A215-Y217 HydrophobicContact CB-CD2 4.47Å; A215-Y217 HydrophobicContact CB-CE2 3.64Å; A215-R237 CarbonylContact C-O 3.56Å; A215-R237 WeakPolarHBondContact CA-O 3.25Å; A215-R237 HydrophobicContact CB-CB 4.03Å
216L86.6Confident79.7Confident0 Ų064.9 Ų64.90%038%0.381CS..EExtended strand (participates in β ladder)trans-127.7117.6173.6-70.7170.5000109.3D220 A224 C225 L228 V236 R237 V238 S239 P243 P245L216-D220 HydrophobicContact CD2-CB 4.26Å; L216-A224 HydrophobicContact CD2-CB 4.16Å; L216-C225 HydrophobicContact CD1-CB 4.15Å; L216-C225 HydrophobicContact CD2-CB 4.09Å; L216-L228 HydrophobicContact CD1-CD1 4.39Å; L216-L228 HydrophobicContact CD2-CD1 3.95Å; L216-L228 HydrophobicContact CG-CD1 3.91Å; L216-V236 HydrophobicContact CB-CG1 4.44Å; L216-V236 HydrophobicContact CD1-CG1 4.05Å; L216-V236 HydrophobicContact CG-CG1 4.03Å; L216-R237 PolarHBondContact N-O 3.42Å; L216-V238 HydrophobicContact CB-CG1 4.33Å; L216-V238 WeakPolarHBondContact O-CA 3.38Å; L216-S239 PolarHBondContact O-N 3.36Å; L216-P243 HydrophobicContact CB-CG 4.41Å; L216-P243 HydrophobicContact CD1-CG 4.39Å; L216-P245 HydrophobicContact CD1-CB 3.86Å; L216-P245 HydrophobicContact CD1-CG 4.16Å
217Y82.7Confident79Confident119 Ų11971.9 Ų71.947%0.46741%0.408SS..  trans-105.7164.2179.8-56.6-76.3000111.7A215 G219 D220 S239A215-Y217 HydrophobicContact CB-CD2 4.47Å; A215-Y217 HydrophobicContact CB-CE2 3.64Å; Y217-G219 PolarHBondContact O-N 3.41Å; Y217-G219 VanDerWaalsContact O-N 3.11Å; Y217-D220 PolarHBondContact N-OD2 2.82Å; Y217-D220 WeakPolarHBondContact O-CB 3.32Å; Y217-D220 PolarHBondContact O-N 2.87Å; Y217-S239 WeakPolarHBondContact CA-OG 3.42Å
218G75Confident78.6Confident56 Ų5670.4 Ų70.458%0.57739%0.391SS*.THydrogen-bonded Turntrans-56.8116.3170.900000111.2S239G218-S239 PolarHBondContact N-OG 2.79Å; G218-S239 VanDerWaalsContact N-OG 3.17Å
219G71.2Confident78.5Confident58 Ų5869.4 Ų69.460%0.59839%0.388SS*.THydrogen-bonded Turntrans106.6-15.2-178.100000114.5Y217 H221Y217-G219 PolarHBondContact O-N 3.41Å; Y217-G219 VanDerWaalsContact O-N 3.11Å; G219-H221 PolarHBondContact O-CE1 3.08Å; G219-H221 VanDerWaalsContact O-CE1 3.26Å; G219-H221 PolarHBondContact O-N 3.22Å; G219-H221 PolarHBondContact O-ND1 3.4Å
220D66.4Low78.4Confident63 Ų6364.5 Ų64.534%0.33737%0.365SS..  trans-64.4112.1174.2-74.3-27.2000109.5L216 Y217L216-D220 HydrophobicContact CD2-CB 4.26Å; Y217-D220 PolarHBondContact N-OD2 2.82Å; Y217-D220 WeakPolarHBondContact O-CB 3.32Å; Y217-D220 PolarHBondContact O-N 2.87Å
221H58.1Low78.4Confident152 Ų15267.7 Ų67.770%0.70439%0.385SS*.  trans-64.3159.9-173.4-51.6-36.6000111.2G219 C223 A224G219-H221 PolarHBondContact O-CE1 3.08Å; G219-H221 VanDerWaalsContact O-CE1 3.26Å; G219-H221 PolarHBondContact O-N 3.22Å; G219-H221 PolarHBondContact O-ND1 3.4Å; H221-C223 PolarHBondContact O-N 3.31Å; H221-A224 PolarHBondContact O-N 2.79Å
222N54.2Low78.4Confident100 Ų10066.7 Ų66.754%0.53539%0.39SS..Hα-helixtrans-43.5-25.5176.1-86.8-17.7000115.1K226N222-K226 WeakPolarHBondContact O-CB 3.36Å; N222-K226 WeakPolarHBondContact O-CG 3.32Å; N222-K226 PolarHBondContact O-N 3.44Å
223C54Low78.4Confident95 Ų9568 Ų6864%0.64241%0.405SS*.Hα-helixtrans-63-50.2177.4-64.60000112.9H221 C225 K226 E227H221-C223 PolarHBondContact O-N 3.31Å; C223-C225 VanDerWaalsContact C-N 3.34Å; C223-C225 PolarHBondContact O-N 2.84Å; C223-K226 PolarHBondContact O-N 2.89Å; C223-E227 PolarHBondContact O-N 2.89Å
224A60.7Low78.7Confident40 Ų4066.4 Ų66.433%0.33140%0.395SS..Hα-helixtrans-67.1-38.8178.400000111.3L216 H221 K226 E227 L228L216-A224 HydrophobicContact CD2-CB 4.16Å; H221-A224 PolarHBondContact O-N 2.79Å; A224-K226 PolarHBondContact O-N 3.3Å; A224-E227 PolarHBondContact O-N 3.06Å; A224-L228 PolarHBondContact O-N 2.86Å
225C61Low79Confident13 Ų1365.7 Ų65.79%0.08839%0.388CS..Hα-helixtrans-64.5-36.2175.7-174.40000112.7L216 C223 E227 L228 P243L216-C225 HydrophobicContact CD1-CB 4.15Å; L216-C225 HydrophobicContact CD2-CB 4.09Å; C223-C225 VanDerWaalsContact C-N 3.34Å; C223-C225 PolarHBondContact O-N 2.84Å; C225-E227 VanDerWaalsContact C-N 3.32Å; C225-E227 PolarHBondContact O-N 3.29Å; C225-L228 PolarHBondContact O-N 3.19Å; C225-P243 HydrophobicContact CB-CB 4.45Å; C225-P243 HydrophobicContact CB-CG 4.16Å
226K67.4Low79.3Confident159 Ų15964.2 Ų64.269%0.69138%0.376SS*.Hα-helixtrans-70.4-25.5177.5-82.2176.6179.4-172.70113.8N222 C223 A224N222-K226 WeakPolarHBondContact O-CB 3.36Å; N222-K226 WeakPolarHBondContact O-CG 3.32Å; N222-K226 PolarHBondContact O-N 3.44Å; C223-K226 PolarHBondContact O-N 2.89Å; A224-K226 PolarHBondContact O-N 3.3Å
227E78.7Confident79.7Confident169 Ų16967.7 Ų67.779%0.7939%0.389SS*.Hα-helixtrans-82.5-22.5177.8-71-179.3178.500112.6C223 A224 C225C223-E227 PolarHBondContact O-N 2.89Å; A224-E227 PolarHBondContact O-N 3.06Å; C225-E227 VanDerWaalsContact C-N 3.32Å; C225-E227 PolarHBondContact O-N 3.29Å
228L85.1Confident80.2Confident33 Ų3362.1 Ų62.117%0.17337%0.367CS..  trans-96.8115.5-178.4-68.6170.8000111.2L216 A224 C225 V236 P245L216-L228 HydrophobicContact CD1-CD1 4.39Å; L216-L228 HydrophobicContact CD2-CD1 3.95Å; L216-L228 HydrophobicContact CG-CD1 3.91Å; A224-L228 PolarHBondContact O-N 2.86Å; C225-L228 PolarHBondContact O-N 3.19Å; L228-V236 HydrophobicContact CB-CG2 4.29Å; L228-V236 HydrophobicContact CD1-CG1 4.33Å; L228-P245 HydrophobicContact CB-CB 4.49Å; L228-P245 WeakPolarHBondContact O-CB 3.47Å
229V91.5Very high81.1Confident76 Ų7660.5 Ų60.546%0.46135%0.347SS..BIsolated β-bridgetrans-118.3125.9175.8-176.60000109.5T231 S246V229-T231 HydrophobicContact CG1-CG2 4.39Å; V229-T231 PolarHBondContact O-N 2.81Å; V229-S246 CarbonylContact C-O 3.47Å; V229-S246 WeakPolarHBondContact CA-O 3.37Å
230V95Very high82.2Confident4 Ų461.2 Ų61.22%0.02434%0.34CS..  trans-79.3113173.3-179.70000108.9R202 T234 V236 P245 S246 A248R202-V230 HydrophobicContact CG-CG1 3.91Å; V230-T234 WeakPolarHBondContact CG1-O 3.19Å; V230-V236 HydrophobicContact CG2-CB 4.23Å; V230-V236 HydrophobicContact CG2-CG2 3.77Å; V230-P245 HydrophobicContact CG2-CB 4.37Å; V230-P245 HydrophobicContact CG2-CG 3.75Å; V230-S246 PolarHBondContact N-O 3.46Å; V230-A248 HydrophobicContact CB-CB 4.16Å; V230-A248 HydrophobicContact CG2-CB 3.94Å
231T95.9Very high83.3Confident68 Ų6860 Ų6042%0.41734%0.342SS..  trans-103.9160.7175.459.90000110.4V229 G233 T234V229-T231 HydrophobicContact CG1-CG2 4.39Å; V229-T231 PolarHBondContact O-N 2.81Å; T231-G233 PolarHBondContact O-N 2.76Å; T231-T234 PolarHBondContact N-OG1 3.43Å; T231-T234 WeakPolarHBondContact O-CB 3.26Å; T231-T234 PolarHBondContact O-N 3.33Å; T231-T234 PolarHBondContact O-OG1 3.45Å; T231-T234 WeakPolarHBondContact OG1-CG2 3.46Å; T231-T234 PolarHBondContact OG1-OG1 2.78Å; T231-T234 VanDerWaalsContact OG1-OG1 3.13Å
232P97.1Very high84.9Confident92 Ų9252.8 Ų52.860%0.59731%0.309SS*.THydrogen-bonded Turntrans-48.7129.4177.6-7-1.3000113.2T234P232-T234 VanDerWaalsContact C-N 3.31Å
233G96.1Very high86.7Confident34 Ų3448.3 Ų48.335%0.35129%0.285SS..THydrogen-bonded Turntrans79.510-179.400000114.6D205 K211 T231D205-G233 PolarHBondContact OD1-N 3.4Å; D205-G233 PolarHBondContact OD2-N 3.44Å; K211-G233 PolarHBondContact N-O 2.92Å; T231-G233 PolarHBondContact O-N 2.76Å
234T97.1Very high88.6Confident17 Ų1744.9 Ų44.910%0.10426%0.26CS..EExtended strand (participates in β ladder)trans-122.8160.6176.469.10000110.8K211 V213 V230 T231 P232K211-T234 HydrophobicContact CB-CG2 4.48Å; K211-T234 CarbonylContact O-C 3.6Å; K211-T234 VanDerWaalsContact O-CA 3.28Å; K211-T234 WeakPolarHBondContact O-CA 3.46Å; V213-T234 HydrophobicContact CG1-CG2 3.81Å; V230-T234 WeakPolarHBondContact CG1-O 3.19Å; T231-T234 PolarHBondContact N-OG1 3.43Å; T231-T234 WeakPolarHBondContact O-CB 3.26Å; T231-T234 PolarHBondContact O-N 3.33Å; T231-T234 PolarHBondContact O-OG1 3.45Å; T231-T234 WeakPolarHBondContact OG1-CG2 3.46Å; T231-T234 PolarHBondContact OG1-OG1 2.78Å; T231-T234 VanDerWaalsContact OG1-OG1 3.13Å; P232-T234 VanDerWaalsContact C-N 3.31Å
235C96.7Very high90.1Very high0 Ų043.1 Ų43.10%025%0.246CC..EExtended strand (participates in β ladder)trans-147.1160.2174.366.40000110.4A200 V201 L210 K211 V212 V213A200-C235 VanDerWaalsContact O-CA 3.31Å; A200-C235 WeakPolarHBondContact O-CA 3.32Å; A200-C235 WeakPolarHBondContact O-CB 3.47Å; V201-C235 HydrophobicContact CG1-CB 3.82Å; L210-C235 HydrophobicContact CB-CB 4.02Å; L210-C235 HydrophobicContact CD1-CB 4Å; K211-C235 PolarHBondContact O-N 2.77Å; V212-C235 CarbonylContact C-O 3.57Å; V212-C235 WeakPolarHBondContact CA-O 3.44Å; V213-C235 WeakPolarHBondContact CG2-O 3.27Å; V213-C235 PolarHBondContact N-O 3.11Å
236V94.8Very high91.6Very high0 Ų046 Ų460%027%0.266CS..EExtended strand (participates in β ladder)trans-117.5131.1174.2169.20000107.8Y199 A200 V213 L216 L228 V230 V238 P245Y199-V236 CarbonylContact C-O 3.45Å; Y199-V236 WeakPolarHBondContact CA-O 3.49Å; A200-V236 HydrophobicContact CB-CB 4.48Å; A200-V236 PolarHBondContact N-O 3.17Å; A200-V236 PolarHBondContact O-N 3.09Å; A200-V236 VanDerWaalsContact O-N 3.1Å; V213-V236 HydrophobicContact CG2-CG2 3.6Å; L216-V236 HydrophobicContact CB-CG1 4.44Å; L216-V236 HydrophobicContact CD1-CG1 4.05Å; L216-V236 HydrophobicContact CG-CG1 4.03Å; L228-V236 HydrophobicContact CB-CG2 4.29Å; L228-V236 HydrophobicContact CD1-CG1 4.33Å; V230-V236 HydrophobicContact CG2-CB 4.23Å; V230-V236 HydrophobicContact CG2-CG2 3.77Å; V236-V238 HydrophobicContact CG1-CG1 4.32Å; V236-V238 PolarHBondContact O-N 3.4Å; V236-P245 HydrophobicContact CB-CG 3.93Å; V236-P245 HydrophobicContact CG1-CG 4.18Å; V236-P245 HydrophobicContact CG2-CB 4.45Å; V236-P245 HydrophobicContact CG2-CG 4.1Å
237R94.6Very high92.8Very high73 Ų7340.5 Ų40.528%0.27525%0.254SS..EExtended strand (participates in β ladder)trans-67.5131.1173.4-172.2179.7-17989.2-4.2108.9G198 Y199 V212 G214 A215 L216 E275G198-R237 CarbonylContact O-C 3.59Å; G198-R237 WeakPolarHBondContact O-CA 3.41Å; Y199-R237 HydrophobicContact CD1-CB 4.21Å; Y199-R237 HydrophobicContact CE1-CB 4.16Å; Y199-R237 HydrophobicContact CE1-CG 4.24Å; Y199-R237 PolarHBondContact OH-NH1 2.86Å; V212-R237 HydrophobicContact CG1-CB 4.32Å; G214-R237 PolarHBondContact O-N 3.04Å; A215-R237 CarbonylContact C-O 3.56Å; A215-R237 WeakPolarHBondContact CA-O 3.25Å; A215-R237 HydrophobicContact CB-CB 4.03Å; L216-R237 PolarHBondContact N-O 3.42Å; R237-E275 WeakPolarHBondContact CD-OE2 3.43Å; R237-E275 IonicContact CZ-OE1 3.72Å; R237-E275 IonicContact CZ-OE2 3.47Å; R237-E275 IonicContact NE-OE2 3.61Å; R237-E275 IonicContact NH1-OE1 2.68Å; R237-E275 PolarHBondContact NH1-OE1 3.22Å; R237-E275 IonicContact NH1-OE2 2.71Å; R237-E275 PolarHBondContact NH1-OE2 2.97Å
238V93.7Very high93.6Very high2 Ų233.2 Ų33.21%0.01222%0.223CC..EExtended strand (participates in β ladder)trans-128.4140.5178.1-66.50000110G198 A200 L216 V236 I251G198-V238 PolarHBondContact N-O 3.44Å; G198-V238 PolarHBondContact O-N 2.79Å; G198-V238 VanDerWaalsContact O-O 3.13Å; A200-V238 HydrophobicContact CB-CG1 3.84Å; A200-V238 HydrophobicContact CB-CG2 4.42Å; L216-V238 HydrophobicContact CB-CG1 4.33Å; L216-V238 WeakPolarHBondContact O-CA 3.38Å; V236-V238 HydrophobicContact CG1-CG1 4.32Å; V236-V238 PolarHBondContact O-N 3.4Å; V238-I251 HydrophobicContact CG2-CD1 3.67Å; V238-I251 HydrophobicContact CG2-CG2 4.32Å
239S93.6Very high94.1Very high23 Ų2333.8 Ų33.816%0.16123%0.226CC..  trans-89162.7166.168.60000111.1D197 L216 Y217 G218 G241 G242D197-S239 WeakPolarHBondContact OD1-CA 3.42Å; D197-S239 WeakPolarHBondContact OD1-CB 3.29Å; L216-S239 PolarHBondContact O-N 3.36Å; Y217-S239 WeakPolarHBondContact CA-OG 3.42Å; G218-S239 PolarHBondContact N-OG 2.79Å; G218-S239 VanDerWaalsContact N-OG 3.17Å; S239-G241 PolarHBondContact O-N 3.19Å; S239-G242 WeakPolarHBondContact O-CA 3.18Å; S239-G242 PolarHBondContact O-N 3.12Å
240T94Very high94.4Very high72 Ų7230.2 Ų30.244%0.44220%0.204SC..THydrogen-bonded Turntrans-51.6129.7167.7-59.70000109.9M196 D197 G242M196-T240 VanDerWaalsContact C-OG1 3.3Å; D197-T240 VanDerWaalsContact CG-OG1 3.23Å; D197-T240 PolarHBondContact N-OG1 2.84Å; D197-T240 VanDerWaalsContact N-OG1 3.15Å; D197-T240 PolarHBondContact OD1-N 2.82Å; D197-T240 PolarHBondContact OD1-OG1 3.43Å; D197-T240 PolarHBondContact OD2-OG1 3.18Å; T240-G242 PolarHBondContact O-N 2.96Å
241G91.2Very high94.5Very high38 Ų3830 Ų3039%0.39220%0.203SC..THydrogen-bonded Turntrans77.8-4-175.300000115.6S194 S239S194-G241 PolarHBondContact O-N 2.99Å; S239-G241 PolarHBondContact O-N 3.19Å
242G90.6Very high94.6Very high0 Ų026.9 Ų26.90%018%0.184CC..PPolyproline II helixtrans-68148.2174.600000112A193 S194 S239 T240A193-G242 WeakPolarHBondContact CA-O 3.44Å; S194-G242 PolarHBondContact N-O 3.44Å; S239-G242 WeakPolarHBondContact O-CA 3.18Å; S239-G242 PolarHBondContact O-N 3.12Å; T240-G242 PolarHBondContact O-N 2.96Å
243P92.5Very high94.6Very high6 Ų623 Ų234%0.03916%0.159CC..BIsolated β-bridgetrans-68144179.128.4-34000111.7F191 L216 C225F191-P243 HydrophobicContact CD2-CB 3.85Å; F191-P243 HydrophobicContact CE2-CB 3.78Å; F191-P243 HydrophobicContact CZ-CB 4.4Å; L216-P243 HydrophobicContact CB-CG 4.41Å; L216-P243 HydrophobicContact CD1-CG 4.39Å; C225-P243 HydrophobicContact CB-CB 4.45Å; C225-P243 HydrophobicContact CB-CG 4.16Å
244I92.7Very high94.7Very high24 Ų2423.8 Ų23.812%0.12316%0.157CC..PPolyproline II helixtrans-77.8122.8174.4-56.1-52.5000110D192 A248 I251 I291D192-I244 HydrophobicContact CB-CB 4.1Å; D192-I244 HydrophobicContact CB-CG1 3.93Å; D192-I244 WeakPolarHBondContact O-CG1 3.37Å; D192-I244 PolarHBondContact O-N 3.31Å; I244-A248 HydrophobicContact CG2-CB 3.97Å; I244-I251 HydrophobicContact CD1-CD1 3.51Å; I244-I251 HydrophobicContact CD1-CG1 3.97Å; I244-I291 HydrophobicContact CD1-CD1 4.44Å; I244-I291 HydrophobicContact CD1-CG1 4.06Å; I244-I291 HydrophobicContact CG1-CD1 4.23Å; I244-I291 HydrophobicContact CG1-CG1 4.13Å; I244-I291 HydrophobicContact CG1-CG2 3.96Å; I244-I291 HydrophobicContact CG2-CD1 4.16Å
245P92.7Very high94.6Very high3 Ų329.8 Ų29.82%0.01918%0.183CC..PPolyproline II helixtrans-70.4157.1177.828.2-33.3000112A200 L216 L228 V230 V236 G247 A248A200-P245 HydrophobicContact CB-CG 3.75Å; L216-P245 HydrophobicContact CD1-CB 3.86Å; L216-P245 HydrophobicContact CD1-CG 4.16Å; L228-P245 HydrophobicContact CB-CB 4.49Å; L228-P245 WeakPolarHBondContact O-CB 3.47Å; V230-P245 HydrophobicContact CG2-CB 4.37Å; V230-P245 HydrophobicContact CG2-CG 3.75Å; V236-P245 HydrophobicContact CB-CG 3.93Å; V236-P245 HydrophobicContact CG1-CG 4.18Å; V236-P245 HydrophobicContact CG2-CB 4.45Å; V236-P245 HydrophobicContact CG2-CG 4.1Å; P245-G247 PolarHBondContact O-N 2.89Å; P245-A248 HydrophobicContact CG-CB 4.17Å; P245-A248 PolarHBondContact O-N 3.48Å
246S91.9Very high94.7Very high73 Ų7332 Ų3251%0.5120%0.196SC..BIsolated β-bridgetrans-60.9139.2177.7-670000111.2V229 V230 A248V229-S246 CarbonylContact C-O 3.47Å; V229-S246 WeakPolarHBondContact CA-O 3.37Å; V230-S246 PolarHBondContact N-O 3.46Å; S246-A248 VanDerWaalsContact C-N 3.31Å; S246-A248 PolarHBondContact O-N 3.27Å
247G93.4Very high94.8Very high43 Ų4333 Ų3344%0.44320%0.202SC..THydrogen-bonded Turntrans88.5-16.9179.500000114.9R202 P245R202-G247 VanDerWaalsContact CG-O 3.27Å; R202-G247 WeakPolarHBondContact CG-O 3.41Å; P245-G247 PolarHBondContact O-N 2.89Å
248A95.5Very high94.9Very high17 Ų1735.3 Ų35.314%0.1421%0.214CC..  trans-81.6145.3169.800000111.1A200 V201 V230 I244 P245 S246A200-A248 HydrophobicContact CB-CB 3.78Å; V201-A248 WeakPolarHBondContact O-CA 3.45Å; V230-A248 HydrophobicContact CB-CB 4.16Å; V230-A248 HydrophobicContact CG2-CB 3.94Å; I244-A248 HydrophobicContact CG2-CB 3.97Å; P245-A248 HydrophobicContact CG-CB 4.17Å; P245-A248 PolarHBondContact O-N 3.48Å; S246-A248 VanDerWaalsContact C-N 3.31Å; S246-A248 PolarHBondContact O-N 3.27Å
249D96.3Very high95Very high45 Ų4538.5 Ų38.524%0.24123%0.23CC..  trans-136-0.6179.161.45000113V201 R202 F203 I287 G288 I291V201-D249 PolarHBondContact O-N 3.1Å; V201-D249 VanDerWaalsContact O-N 3.08Å; R202-D249 VanDerWaalsContact CA-OD1 3.3Å; R202-D249 WeakPolarHBondContact CA-OD1 3.08Å; F203-D249 WeakPolarHBondContact CB-OD1 3.49Å; F203-D249 PolarHBondContact N-OD1 3.26Å; D249-I287 HydrophobicContact CB-CG2 4.22Å; D249-G288 VanDerWaalsContact O-CA 3.23Å; D249-G288 WeakPolarHBondContact O-CA 3.39Å; D249-G288 PolarHBondContact O-N 3.25Å; D249-I291 VanDerWaalsContact C-CD1 3.44Å; D249-I291 WeakPolarHBondContact O-CD1 3.17Å
250C96.9Very high95.1Very high0 Ų040.7 Ų40.70%024%0.24CC..EExtended strand (participates in β ladder)trans-146.4160.3174.4-68.20000111.5V201 P284 S286V201-C250 HydrophobicContact CG2-CB 4.08Å; V201-C250 PolarHBondContact N-O 3.19Å; V201-C250 PolarHBondContact O-N 3.12Å; C250-P284 HydrophobicContact CB-CB 3.88Å; C250-P284 HydrophobicContact CB-CG 3.79Å; C250-S286 PolarHBondContact SG-O 3.28Å
251I97.7Very high95.1Very high1 Ų139 Ų391%0.00523%0.231CC..EExtended strand (participates in β ladder)trans-112.5137.3165.4-56.7-58.5000110.1M196 Y199 A200 V238 I244 Q289 F290 I291M196-I251 HydrophobicContact CB-CG2 4.35Å; Y199-I251 WeakPolarHBondContact O-CA 3.48Å; A200-I251 HydrophobicContact CB-CD1 3.67Å; V238-I251 HydrophobicContact CG2-CD1 3.67Å; V238-I251 HydrophobicContact CG2-CG2 4.32Å; I244-I251 HydrophobicContact CD1-CD1 3.51Å; I244-I251 HydrophobicContact CD1-CG1 3.97Å; I251-Q289 PolarHBondContact N-O 3.34Å; I251-F290 HydrophobicContact CB-CB 3.94Å; I251-F290 HydrophobicContact CG2-CB 4.49Å; I251-I291 HydrophobicContact CG1-CG1 3.98Å
252V97.9Very high95.1Very high1 Ų142.6 Ų42.61%0.00624%0.235CC..EExtended strand (participates in β ladder)trans-104.7118.5166.8179.80000108.2G198 Y199 V201 N256 T257 V280 P284G198-V252 CarbonylContact C-O 3.59Å; G198-V252 VanDerWaalsContact CA-O 3.26Å; G198-V252 WeakPolarHBondContact CA-O 3.24Å; Y199-V252 PolarHBondContact N-O 3.2Å; Y199-V252 PolarHBondContact O-N 2.84Å; V201-V252 HydrophobicContact CG1-CG2 4.22Å; V201-V252 HydrophobicContact CG2-CG2 3.7Å; V252-N256 HydrophobicContact CG1-CB 3.73Å; V252-T257 HydrophobicContact CB-CG2 4.39Å; V252-T257 HydrophobicContact CG1-CG2 3.59Å; V252-V280 HydrophobicContact CG1-CG1 4.13Å; V252-V280 HydrophobicContact CG2-CG1 4.19Å; V252-V280 HydrophobicContact CG2-CG2 4.46Å; V252-P284 HydrophobicContact CG2-CG 4.37Å
253P97.7Very high94.8Very high12 Ų1246.8 Ų46.88%0.07825%0.251CS..EExtended strand (participates in β ladder)trans-57.2148.3175.8-22.932.8000111.8M196 D197 E255 N256 F290M196-P253 HydrophobicContact CB-CB 4.43Å; M196-P253 HydrophobicContact CB-CG 4.34Å; M196-P253 HydrophobicContact CG-CG 4.18Å; D197-P253 WeakPolarHBondContact O-CA 3.39Å; P253-E255 WeakPolarHBondContact CB-OE2 3.41Å; P253-E255 PolarHBondContact O-N 2.81Å; P253-E255 VanDerWaalsContact O-N 3.16Å; P253-N256 WeakPolarHBondContact O-CA 3.27Å; P253-N256 WeakPolarHBondContact O-CB 3.4Å; P253-N256 PolarHBondContact O-N 2.84Å; P253-F290 HydrophobicContact CG-CD2 3.81Å; P253-F290 HydrophobicContact CG-CE2 3.52Å; P253-F290 HydrophobicContact CG-CZ 4.3Å
254V96.4Very high93.9Very high49 Ų4955.7 Ų55.730%0.29729%0.289SS..G310 helixtrans-57-34.2-177.769.80000112.4D197 Y199 N256 T257D197-V254 PolarHBondContact O-N 3.44Å; Y199-V254 HydrophobicContact CE2-CG2 4.46Å; V254-N256 PolarHBondContact O-N 3.42Å; V254-T257 PolarHBondContact O-N 3.1Å; V254-T257 VanDerWaalsContact O-N 3.08Å; V254-T257 PolarHBondContact O-OG1 3.39Å
255E96.7Very high92.4Very high143 Ų14355.3 Ų55.367%0.66829%0.292SS*.G310 helixtrans-64.2-24.2177.1-5981.6-179.700112.9P253 T257P253-E255 WeakPolarHBondContact CB-OE2 3.41Å; P253-E255 PolarHBondContact O-N 2.81Å; P253-E255 VanDerWaalsContact O-N 3.16Å; E255-T257 VanDerWaalsContact C-N 3.26Å; E255-T257 PolarHBondContact O-N 3.27Å
256N97.5Very high90.8Very high48 Ų4857.2 Ų57.226%0.25731%0.311SS..G310 helixtrans-94.420.8177.5-69.1-7.2000112.1V252 P253 V254 T281 T282V252-N256 HydrophobicContact CG1-CB 3.73Å; P253-N256 WeakPolarHBondContact O-CA 3.27Å; P253-N256 WeakPolarHBondContact O-CB 3.4Å; P253-N256 PolarHBondContact O-N 2.84Å; V254-N256 PolarHBondContact O-N 3.42Å; N256-T281 WeakPolarHBondContact CA-OG1 3.2Å; N256-T281 PolarHBondContact O-N 3.5Å; N256-T281 PolarHBondContact O-OG1 2.89Å; N256-T282 PolarHBondContact O-N 3.28Å
257T97.1Very high88.9Confident21 Ų2159.7 Ų59.713%0.12933%0.326CS..EExtended strand (participates in β ladder)trans-133.5160.4175.869.70000111.9Y199 V252 V254 E255 I278 E279Y199-T257 HydrophobicContact CD2-CG2 3.58Å; Y199-T257 HydrophobicContact CE2-CG2 3.72Å; Y199-T257 WeakPolarHBondContact CE2-OG1 3.49Å; V252-T257 HydrophobicContact CB-CG2 4.39Å; V252-T257 HydrophobicContact CG1-CG2 3.59Å; V254-T257 PolarHBondContact O-N 3.1Å; V254-T257 VanDerWaalsContact O-N 3.08Å; V254-T257 PolarHBondContact O-OG1 3.39Å; E255-T257 VanDerWaalsContact C-N 3.26Å; E255-T257 PolarHBondContact O-N 3.27Å; T257-I278 HydrophobicContact CG2-CD1 4.12Å; T257-E279 CarbonylContact C-O 3.54Å; T257-E279 WeakPolarHBondContact CA-O 3.42Å
258K96.8Very high86.8Confident121 Ų12167.1 Ų67.153%0.52635%0.346SS..EExtended strand (participates in β ladder)trans-129129.5172.3-176.8-177.9175.9-1710109.4I260 I278 E279 T281K258-I260 PolarHBondContact O-N 3.49Å; K258-I278 CarbonylContact O-C 3.56Å; K258-I278 WeakPolarHBondContact O-CA 3.27Å; K258-E279 HydrophobicContact CB-CB 4.38Å; K258-E279 PolarHBondContact N-O 2.88Å; K258-E279 PolarHBondContact O-N 3.48Å; K258-T281 HydrophobicContact CB-CG2 3.99Å
259L95.5Very high84.9Confident69 Ų6970.4 Ų70.436%0.36136%0.361SS..EExtended strand (participates in β ladder)trans-70.9123.7176.4-175.460.7000110.5S261 K262 E275 I278L259-S261 WeakPolarHBondContact CD1-O 3.28Å; L259-K262 HydrophobicContact CD1-CG 4.49Å; L259-K262 HydrophobicContact CD2-CD 4.16Å; L259-K262 VanDerWaalsContact CD2-CE 3.42Å; L259-K262 HydrophobicContact CD2-CG 3.8Å; L259-K262 HydrophobicContact CG-CG 4.36Å; L259-E275 HydrophobicContact CD1-CB 3.77Å; L259-E275 HydrophobicContact CD1-CG 3.64Å; L259-E275 HydrophobicContact CD2-CG 4.46Å; L259-I278 HydrophobicContact CD1-CG2 4.02Å
260I96Very high82.6Confident69 Ų6974.8 Ų74.835%0.35438%0.384SS..EExtended strand (participates in β ladder)trans-99.8-48.6-178.4-60.1-59.3000111.1Q209 K258 T277 E279Q209-I260 HydrophobicContact CG-CG1 4.33Å; K258-I260 PolarHBondContact O-N 3.49Å; I260-T277 WeakPolarHBondContact CA-O 3.4Å; I260-T277 HydrophobicContact CB-CG2 4.2Å; I260-T277 WeakPolarHBondContact CB-O 3.3Å; I260-T277 HydrophobicContact CG2-CG2 4.44Å; I260-T277 PolarHBondContact N-O 2.72Å; I260-E279 HydrophobicContact CD1-CB 3.76Å; I260-E279 HydrophobicContact CG1-CB 3.74Å
261S93.7Very high80.4Confident36 Ų3685.5 Ų85.525%0.25243%0.426SS..EExtended strand (participates in β ladder)trans-141154.5179.665.50000111.7L259 D276 T277L259-S261 WeakPolarHBondContact CD1-O 3.28Å; S261-D276 PolarHBondContact O-N 3.01Å; S261-D276 WeakPolarHBondContact OG-CB 3.48Å; S261-D276 PolarHBondContact OG-OD2 2.86Å; S261-T277 PolarHBondContact N-O 3.49Å; S261-T277 VanDerWaalsContact N-O 3.16Å; S261-T277 PolarHBondContact O-N 3.28Å; S261-T277 VanDerWaalsContact OG-CB 3.26Å; S261-T277 WeakPolarHBondContact OG-CB 3.26Å; S261-T277 PolarHBondContact OG-N 3.15Å; S261-T277 PolarHBondContact OG-OG1 2.88Å
262K91.3Very high78.5Confident113 Ų11390.6 Ų90.649%0.49145%0.453SS..EExtended strand (participates in β ladder)trans-119.1143.3172.7-63.7177.9175.4-1800109.6L259 E273 E274L259-K262 HydrophobicContact CD1-CG 4.49Å; L259-K262 HydrophobicContact CD2-CD 4.16Å; L259-K262 VanDerWaalsContact CD2-CE 3.42Å; L259-K262 HydrophobicContact CD2-CG 3.8Å; L259-K262 HydrophobicContact CG-CG 4.36Å; K262-E273 HydrophobicContact CB-CB 4.28Å; K262-E273 HydrophobicContact CD-CB 3.88Å; K262-E273 HydrophobicContact CD-CG 4.43Å; K262-E273 WeakPolarHBondContact CD-OE2 3.33Å; K262-E273 WeakPolarHBondContact CE-OE2 3.1Å; K262-E273 IonicContact NZ-OE2 3.82Å; K262-E273 PolarHBondContact NZ-OE2 3.06Å; K262-E274 CarbonylContact C-O 3.49Å; K262-E274 WeakPolarHBondContact CA-O 3.45Å; K262-E274 WeakPolarHBondContact CB-O 3.46Å
263R84.7Confident77.2Confident88 Ų8896.4 Ų96.433%0.33248%0.48SS..EExtended strand (participates in β ladder)trans-100.2143.2170.162.2-169.8-151.9-154.610.1109.5V212 G265 E274 D276V212-R263 PolarHBondContact O-NH1 3.2Å; V212-R263 VanDerWaalsContact O-NH1 3.08Å; R263-G265 PolarHBondContact O-N 3.23Å; R263-E274 HydrophobicContact CG-CB 3.78Å; R263-E274 IonicContact CZ-OE2 3.33Å; R263-E274 PolarHBondContact N-O 3.1Å; R263-E274 IonicContact NE-OE2 3.73Å; R263-E274 PolarHBondContact NE-OE2 2.99Å; R263-E274 IonicContact NH2-OE2 3.9Å; R263-E274 PolarHBondContact NH2-OE2 2.67Å; R263-E274 PolarHBondContact O-N 3.23Å; R263-D276 HydrophobicContact CB-CB 3.92Å; R263-D276 HydrophobicContact CG-CB 4.17Å
264K73.4Confident76.4Confident193 Ų19399.6 Ų99.684%0.83949%0.494SS*.EExtended strand (participates in β ladder)trans-69.6129.2169.9-75.4-173.3174.6-176.40108.6
265G61.5Low76Confident17 Ų1799.2 Ų99.218%0.17549%0.489CS..PPolyproline II helixtrans-53.7156.3176.800000112.8R263 L272R263-G265 PolarHBondContact O-N 3.23Å; G265-L272 WeakPolarHBondContact CA-O 3.5Å; G265-L272 PolarHBondContact N-O 3.4Å; G265-L272 VanDerWaalsContact N-O 3.07Å
266G58.4Low75.8Confident42 Ų4294.4 Ų94.443%0.43347%0.467SS..PPolyproline II helixtrans-60.9173.8179.900000113.4K268 D269G266-K268 PolarHBondContact O-N 3.4Å; G266-D269 PolarHBondContact O-N 2.86Å
267P51.7Low75.7Confident126 Ų12693.3 Ų93.382%0.81846%0.462SS*.THydrogen-bonded Turntrans-57.3-13.7-171.2-88.4000116.2L270P267-L270 WeakPolarHBondContact O-CD1 3.29Å
268K50.7Low75.7Confident198 Ų19892.3 Ų92.386%0.86146%0.456SS*.THydrogen-bonded Turntrans-91.5-18.4177.7-75-174.1174.6-179.20114.3G266G266-K268 PolarHBondContact O-N 3.4Å
269D55.1Low75.7Confident87 Ų8789.7 Ų89.747%0.46545%0.446SS..  trans-127.558.1-172.7-67.4-51.7000110.9G266 Y271 L272G266-D269 PolarHBondContact O-N 2.86Å; D269-Y271 PolarHBondContact O-N 3.24Å; D269-L272 HydrophobicContact CB-CB 4.34Å; D269-L272 HydrophobicContact CB-CD1 4.22Å; D269-L272 PolarHBondContact O-N 2.92Å; D269-L272 VanDerWaalsContact O-N 3.15Å
270L48.6Very low75.8Confident137 Ų13786.6 Ų86.672%0.71743%0.43SS*.THydrogen-bonded Turntrans-56.5-10.3-173.9-100.6109.3000115.8P267P267-L270 WeakPolarHBondContact O-CD1 3.29Å
271Y49.2Very low75.9Confident224 Ų22486.7 Ų86.788%0.87843%0.434SS*.THydrogen-bonded Turntrans-121.15.3-175.9-60.8-75.7000114.5D269D269-Y271 PolarHBondContact O-N 3.24Å
272L59Low76Confident109 Ų10988.5 Ų88.557%0.57144%0.443SS*.  trans-106.6112.4176.8-77156.5000109.6G265 D269G265-L272 WeakPolarHBondContact CA-O 3.5Å; G265-L272 PolarHBondContact N-O 3.4Å; G265-L272 VanDerWaalsContact N-O 3.07Å; D269-L272 HydrophobicContact CB-CB 4.34Å; D269-L272 HydrophobicContact CB-CD1 4.22Å; D269-L272 PolarHBondContact O-N 2.92Å; D269-L272 VanDerWaalsContact O-N 3.15Å
273E70.2Confident76.2Confident122 Ų12285.8 Ų85.857%0.5744%0.438SS*.EExtended strand (participates in β ladder)trans-79.1123.8166.2-61.7-175.4148.300108.3K262K262-E273 HydrophobicContact CB-CB 4.28Å; K262-E273 HydrophobicContact CD-CB 3.88Å; K262-E273 HydrophobicContact CD-CG 4.43Å; K262-E273 WeakPolarHBondContact CD-OE2 3.33Å; K262-E273 WeakPolarHBondContact CE-OE2 3.1Å; K262-E273 IonicContact NZ-OE2 3.82Å; K262-E273 PolarHBondContact NZ-OE2 3.06Å
274E80.7Confident76.6Confident80 Ų8082.3 Ų82.337%0.37443%0.426SS..EExtended strand (participates in β ladder)trans-98.6150.9174.3-67178.6155.600109.6K262 R263 D276K262-E274 CarbonylContact C-O 3.49Å; K262-E274 WeakPolarHBondContact CA-O 3.45Å; K262-E274 WeakPolarHBondContact CB-O 3.46Å; R263-E274 HydrophobicContact CG-CB 3.78Å; R263-E274 IonicContact CZ-OE2 3.33Å; R263-E274 PolarHBondContact N-O 3.1Å; R263-E274 IonicContact NE-OE2 3.73Å; R263-E274 PolarHBondContact NE-OE2 2.99Å; R263-E274 IonicContact NH2-OE2 3.9Å; R263-E274 PolarHBondContact NH2-OE2 2.67Å; R263-E274 PolarHBondContact O-N 3.23Å; E274-D276 PolarHBondContact O-N 3.49Å
275E88.3Confident77.7Confident41 Ų4176.4 Ų76.419%0.19242%0.42CS..EExtended strand (participates in β ladder)trans-67.6133.7173.9-58.1171.7156.400109Y199 V212 R237 L259Y199-E275 WeakPolarHBondContact CE1-OE2 3.31Å; Y199-E275 PolarHBondContact OH-OE1 3.24Å; Y199-E275 PolarHBondContact OH-OE2 3.4Å; V212-E275 HydrophobicContact CG2-CB 4.11Å; R237-E275 WeakPolarHBondContact CD-OE2 3.43Å; R237-E275 IonicContact CZ-OE1 3.72Å; R237-E275 IonicContact CZ-OE2 3.47Å; R237-E275 IonicContact NE-OE2 3.61Å; R237-E275 IonicContact NH1-OE1 2.68Å; R237-E275 PolarHBondContact NH1-OE1 3.22Å; R237-E275 IonicContact NH1-OE2 2.71Å; R237-E275 PolarHBondContact NH1-OE2 2.97Å; L259-E275 HydrophobicContact CD1-CB 3.77Å; L259-E275 HydrophobicContact CD1-CG 3.64Å; L259-E275 HydrophobicContact CD2-CG 4.46Å
276D91.7Very high79.4Confident41 Ų4178.6 Ų78.622%0.21943%0.433CS..EExtended strand (participates in β ladder)trans-110.1-47.9-179.9175.159.8000110.9K211 V212 S261 R263 E274K211-D276 CarbonylContact C-O 3.43Å; K211-D276 WeakPolarHBondContact CA-O 3.47Å; V212-D276 PolarHBondContact N-O 2.79Å; S261-D276 PolarHBondContact O-N 3.01Å; S261-D276 WeakPolarHBondContact OG-CB 3.48Å; S261-D276 PolarHBondContact OG-OD2 2.86Å; R263-D276 HydrophobicContact CB-CB 3.92Å; R263-D276 HydrophobicContact CG-CB 4.17Å; E274-D276 PolarHBondContact O-N 3.49Å
277T95.9Very high81.2Confident25 Ų2582.1 Ų82.115%0.15344%0.441CS..EExtended strand (participates in β ladder)trans-135135.1176.9-54.30000110.5Q209 L210 I260 S261Q209-T277 HydrophobicContact CB-CG2 3.98Å; L210-T277 WeakPolarHBondContact O-CA 3.48Å; I260-T277 WeakPolarHBondContact CA-O 3.4Å; I260-T277 HydrophobicContact CB-CG2 4.2Å; I260-T277 WeakPolarHBondContact CB-O 3.3Å; I260-T277 HydrophobicContact CG2-CG2 4.44Å; I260-T277 PolarHBondContact N-O 2.72Å; S261-T277 PolarHBondContact N-O 3.49Å; S261-T277 VanDerWaalsContact N-O 3.16Å; S261-T277 PolarHBondContact O-N 3.28Å; S261-T277 VanDerWaalsContact OG-CB 3.26Å; S261-T277 WeakPolarHBondContact OG-CB 3.26Å; S261-T277 PolarHBondContact OG-N 3.15Å; S261-T277 PolarHBondContact OG-OG1 2.88Å
278I96.8Very high83.3Confident0 Ų077.8 Ų77.80%042%0.419CS..EExtended strand (participates in β ladder)trans-122150.8174.462.588.1000109.8Y199 Q209 L210 V212 T257 K258 L259 V280Y199-I278 HydrophobicContact CD1-CG1 4.1Å; Y199-I278 HydrophobicContact CD2-CD1 4.4Å; Y199-I278 HydrophobicContact CE1-CG1 4.03Å; Y199-I278 HydrophobicContact CE1-CG2 3.86Å; Y199-I278 HydrophobicContact CE2-CG1 4.47Å; Y199-I278 HydrophobicContact CE2-CG2 4.49Å; Y199-I278 HydrophobicContact CG-CD1 4.35Å; Y199-I278 HydrophobicContact CG-CG1 4.34Å; Y199-I278 WeakPolarHBondContact OH-CG2 3.32Å; Q209-I278 CarbonylContact C-O 3.46Å; Q209-I278 VanDerWaalsContact CA-O 3.23Å; Q209-I278 WeakPolarHBondContact CA-O 3.47Å; L210-I278 HydrophobicContact CB-CD1 4.14Å; L210-I278 HydrophobicContact CB-CG1 4.49Å; L210-I278 HydrophobicContact CD1-CD1 4.43Å; L210-I278 PolarHBondContact N-O 2.95Å; L210-I278 PolarHBondContact O-N 2.79Å; V212-I278 HydrophobicContact CG2-CG1 4.1Å; V212-I278 HydrophobicContact CG2-CG2 3.83Å; T257-I278 HydrophobicContact CG2-CD1 4.12Å; K258-I278 CarbonylContact O-C 3.56Å; K258-I278 WeakPolarHBondContact O-CA 3.27Å; L259-I278 HydrophobicContact CD1-CG2 4.02Å; I278-V280 HydrophobicContact CD1-CG2 3.94Å
279E97.7Very high85.5Confident66 Ų6670.8 Ų70.831%0.30839%0.389SS..EExtended strand (participates in β ladder)trans-105.8126.2172.2175.1176.7-125.900108.9Q209 T257 K258 I260 T281Q209-E279 HydrophobicContact CG-CB 4.06Å; Q209-E279 HydrophobicContact CG-CG 4.4Å; T257-E279 CarbonylContact C-O 3.54Å; T257-E279 WeakPolarHBondContact CA-O 3.42Å; K258-E279 HydrophobicContact CB-CB 4.38Å; K258-E279 PolarHBondContact N-O 2.88Å; K258-E279 PolarHBondContact O-N 3.48Å; I260-E279 HydrophobicContact CD1-CB 3.76Å; I260-E279 HydrophobicContact CG1-CB 3.74Å; E279-T281 PolarHBondContact O-N 2.78Å
280V97.7Very high87.5Confident4 Ų469.4 Ų69.42%0.02438%0.379CS..EExtended strand (participates in β ladder)trans-77.7109.8172.6175.40000108.7N208 L210 V252 I278 P283N208-V280 PolarHBondContact O-N 3.34Å; L210-V280 HydrophobicContact CD1-CG2 3.75Å; L210-V280 HydrophobicContact CG-CG2 4.32Å; V252-V280 HydrophobicContact CG1-CG1 4.13Å; V252-V280 HydrophobicContact CG2-CG1 4.19Å; V252-V280 HydrophobicContact CG2-CG2 4.46Å; I278-V280 HydrophobicContact CD1-CG2 3.94Å; V280-P283 HydrophobicContact CG1-CB 4.22Å
281T96.9Very high89.7Confident72 Ų7264 Ų6444%0.44235%0.351SS..SBendtrans-83.5-33.8-178.862.10000111.9N256 K258 E279N256-T281 WeakPolarHBondContact CA-OG1 3.2Å; N256-T281 PolarHBondContact O-N 3.5Å; N256-T281 PolarHBondContact O-OG1 2.89Å; K258-T281 HydrophobicContact CB-CG2 3.99Å; E279-T281 PolarHBondContact O-N 2.78Å
282T96.8Very high91.9Very high73 Ų7358.5 Ų58.545%0.44833%0.328SS..SBendtrans-129.7106.3174.8-53.50000109.1N256N256-T282 PolarHBondContact O-N 3.28Å
283P94.4Very high93.6Very high57 Ų5756.3 Ų56.337%0.3732%0.322SS..  trans-71.1159.1-177.930-34.4000112A207 V280A207-P283 HydrophobicContact CB-CB 4.39Å; A207-P283 HydrophobicContact CB-CG 4.1Å; V280-P283 HydrophobicContact CG1-CB 4.22Å
284P95.1Very high94.7Very high14 Ų1452.5 Ų52.59%0.09131%0.312CS..  trans-63.5142.2174.825.6-29000110.6V201 F203 C250 V252 Q289V201-P284 HydrophobicContact CG2-CG 4.4Å; F203-P284 HydrophobicContact CD2-CB 4.35Å; F203-P284 HydrophobicContact CD2-CG 4.05Å; F203-P284 WeakPolarHBondContact CE2-O 3.29Å; C250-P284 HydrophobicContact CB-CB 3.88Å; C250-P284 HydrophobicContact CB-CG 3.79Å; V252-P284 HydrophobicContact CG2-CG 4.37Å; P284-Q289 HydrophobicContact CB-CB 4.38Å
285G95.2Very high95.4Very high69 Ų6949.2 Ų49.271%0.71130%0.299SS*.SBendtrans-85.2-18.1179.600000114.5
286S96.6Very high95.7Very high64 Ų6451.9 Ų51.945%0.44832%0.318SS..SBendtrans-153.5153176.164.40000112.5C250 Q289C250-S286 PolarHBondContact SG-O 3.28Å; S286-Q289 WeakPolarHBondContact O-CB 3.12Å; S286-Q289 PolarHBondContact O-N 3.31Å
287I96.5Very high95.9Very high115 Ų11553.5 Ų53.559%0.5933%0.327SS*.THydrogen-bonded Turntrans-54.6138166.7-62.9174.8000109.2F203 D249 Q289F203-I287 HydrophobicContact CB-CG1 3.9Å; F203-I287 HydrophobicContact CD1-CD1 4.25Å; F203-I287 HydrophobicContact CD1-CG1 3.66Å; F203-I287 HydrophobicContact CD2-CG1 4.31Å; F203-I287 HydrophobicContact CE1-CG1 4.29Å; F203-I287 HydrophobicContact CG-CG1 3.68Å; D249-I287 HydrophobicContact CB-CG2 4.22Å; I287-Q289 VanDerWaalsContact C-N 3.29Å; I287-Q289 PolarHBondContact O-N 3.2Å
288G95.4Very high95.8Very high35 Ų3552.9 Ų52.936%0.36132%0.322SS..THydrogen-bonded Turntrans81.5-0.6-178.700000114.8D249 F290 I291D249-G288 VanDerWaalsContact O-CA 3.23Å; D249-G288 WeakPolarHBondContact O-CA 3.39Å; D249-G288 PolarHBondContact O-N 3.25Å; G288-F290 PolarHBondContact O-N 3.48Å; G288-I291 PolarHBondContact O-N 3.07Å; G288-I291 VanDerWaalsContact O-N 3.11Å
289Q97.2Very high95.7Very high52 Ų5256.3 Ų56.324%0.24334%0.341CS..THydrogen-bonded Turntrans-58.4131.5-178.7-177.2176.6-1.600111.7I251 P284 S286 I287 I291I251-Q289 PolarHBondContact N-O 3.34Å; P284-Q289 HydrophobicContact CB-CB 4.38Å; S286-Q289 WeakPolarHBondContact O-CB 3.12Å; S286-Q289 PolarHBondContact O-N 3.31Å; I287-Q289 VanDerWaalsContact C-N 3.29Å; I287-Q289 PolarHBondContact O-N 3.2Å; Q289-I291 PolarHBondContact O-N 2.97Å
290F97Very high95.4Very high57 Ų5758.7 Ų58.725%0.2535%0.35CS..THydrogen-bonded Turntrans59.319.3-178.6-57-49.1000114.9I195 M196 I251 P253 G288I195-F290 HydrophobicContact CB-CB 4.38Å; I195-F290 WeakPolarHBondContact CB-O 3.48Å; I195-F290 WeakPolarHBondContact CG1-O 3.13Å; I195-F290 PolarHBondContact N-O 3.47Å; M196-F290 HydrophobicContact CE-CD1 3.76Å; M196-F290 HydrophobicContact CE-CE1 3.53Å; M196-F290 HydrophobicContact CE-CZ 4.12Å; M196-F290 HydrophobicContact CG-CB 4.08Å; M196-F290 HydrophobicContact CG-CD1 3.94Å; M196-F290 HydrophobicContact CG-CD2 4.25Å; M196-F290 HydrophobicContact CG-CE1 4.45Å; M196-F290 HydrophobicContact CG-CG 3.84Å; I251-F290 HydrophobicContact CB-CB 3.94Å; I251-F290 HydrophobicContact CG2-CB 4.49Å; P253-F290 HydrophobicContact CG-CD2 3.81Å; P253-F290 HydrophobicContact CG-CE2 3.52Å; P253-F290 HydrophobicContact CG-CZ 4.3Å; G288-F290 PolarHBondContact O-N 3.48Å
291I96.2Very high95.1Very high23 Ų2363.7 Ų63.712%0.11838%0.377CS..EExtended strand (participates in β ladder)trans-99.9128.4167.3-63178000108.6D192 I244 D249 I251 G288 Q289D192-I291 HydrophobicContact CB-CG2 4.02Å; I244-I291 HydrophobicContact CD1-CD1 4.44Å; I244-I291 HydrophobicContact CD1-CG1 4.06Å; I244-I291 HydrophobicContact CG1-CD1 4.23Å; I244-I291 HydrophobicContact CG1-CG1 4.13Å; I244-I291 HydrophobicContact CG1-CG2 3.96Å; I244-I291 HydrophobicContact CG2-CD1 4.16Å; D249-I291 VanDerWaalsContact C-CD1 3.44Å; D249-I291 WeakPolarHBondContact O-CD1 3.17Å; I251-I291 HydrophobicContact CG1-CG1 3.98Å; G288-I291 PolarHBondContact O-N 3.07Å; G288-I291 VanDerWaalsContact O-N 3.11Å; Q289-I291 PolarHBondContact O-N 2.97Å
292R95.3Very high94.9Very high110 Ų11064.6 Ų64.642%0.41538%0.375SS..EExtended strand (participates in β ladder)trans-95.1100.7168.9-167.5-177.4-168.5-178.611.7108.1P189 D192 A193 I195 V296 D297P189-R292 HydrophobicContact CG-CG 4.03Å; D192-R292 WeakPolarHBondContact CA-O 3.19Å; A193-R292 PolarHBondContact N-O 3.28Å; A193-R292 PolarHBondContact O-N 2.83Å; I195-R292 HydrophobicContact CD1-CB 4.07Å; I195-R292 HydrophobicContact CG1-CB 3.78Å; R292-V296 HydrophobicContact CG-CG1 3.53Å; R292-D297 VanDerWaalsContact CZ-CG 3.43Å; R292-D297 IonicContact CZ-OD1 2.82Å; R292-D297 VanDerWaalsContact CZ-OD1 3.25Å; R292-D297 IonicContact CZ-OD2 3.01Å; R292-D297 IonicContact NE-OD1 3.58Å; R292-D297 PolarHBondContact NE-OD1 3.49Å; R292-D297 VanDerWaalsContact NE-OD1 3.08Å; R292-D297 IonicContact NE-OD2 3.83Å; R292-D297 PolarHBondContact NE-OD2 3.43Å; R292-D297 IonicContact NH1-OD2 3.76Å; R292-D297 IonicContact NH2-OD1 2.67Å; R292-D297 PolarHBondContact NH2-OD1 3.12Å; R292-D297 IonicContact NH2-OD2 3.1Å; R292-D297 PolarHBondContact NH2-OD2 3.47Å
293S94.8Very high94.7Very high62 Ų6263.1 Ų63.143%0.43437%0.366SS..  trans-61.9149.5-177.4-58.50000112.8D192 G295 V296D192-S293 VanDerWaalsContact OD1-CA 3.26Å; D192-S293 WeakPolarHBondContact OD1-CA 3.26Å; S293-G295 PolarHBondContact O-N 3.4Å; S293-V296 WeakPolarHBondContact O-CB 3.24Å; S293-V296 VanDerWaalsContact O-CG1 3.28Å; S293-V296 WeakPolarHBondContact O-CG1 3.39Å; S293-V296 PolarHBondContact O-N 2.86Å
294A93.3Very high94.7Very high43 Ų4360.8 Ų60.836%0.35535%0.35SS..THydrogen-bonded Turntrans-54.8126176.800000111P189 D192 V296P189-A294 CarbonylContact O-C 3.47Å; P189-A294 VanDerWaalsContact O-CA 3.32Å; P189-A294 WeakPolarHBondContact O-CA 3.34Å; D192-A294 PolarHBondContact OD1-N 2.71Å; A294-V296 VanDerWaalsContact C-N 3.29Å; A294-V296 PolarHBondContact O-N 3.23Å
295G95.1Very high94.6Very high11 Ų1168.7 Ų68.711%0.11338%0.377CS..THydrogen-bonded Turntrans78.17.3175.500000115.5C187 I188 P189 S293 D297 L298 D299C187-G295 VanDerWaalsContact CB-CA 3.49Å; I188-G295 CarbonylContact O-C 3.55Å; I188-G295 VanDerWaalsContact O-CA 3.31Å; I188-G295 WeakPolarHBondContact O-CA 3.37Å; P189-G295 PolarHBondContact O-N 3.35Å; S293-G295 PolarHBondContact O-N 3.4Å; G295-D297 PolarHBondContact O-N 3.1Å; G295-L298 WeakPolarHBondContact CA-O 3.46Å; G295-L298 CarbonylContact O-C 3.5Å; G295-L298 PolarHBondContact O-N 2.93Å; G295-D299 PolarHBondContact O-N 2.94Å
296V95.2Very high94.5Very high96 Ų9668.5 Ų68.558%0.58236%0.355SS*.SBendtrans-62.3-28.3178.773.60000113R292 S293 A294R292-V296 HydrophobicContact CG-CG1 3.53Å; S293-V296 WeakPolarHBondContact O-CB 3.24Å; S293-V296 VanDerWaalsContact O-CG1 3.28Å; S293-V296 WeakPolarHBondContact O-CG1 3.39Å; S293-V296 PolarHBondContact O-N 2.86Å; A294-V296 VanDerWaalsContact C-N 3.29Å; A294-V296 PolarHBondContact O-N 3.23Å
297D94.2Very high94.4Very high76 Ų7666.4 Ų66.441%0.40634%0.344SS..SBendtrans-87.9-40.8176.3-45.1-53.9000112I188 P189 R292 G295I188-D297 HydrophobicContact CB-CB 4.42Å; I188-D297 HydrophobicContact CG2-CB 4.28Å; I188-D297 WeakPolarHBondContact O-CB 3.44Å; I188-D297 PolarHBondContact O-N 2.79Å; P189-D297 VanDerWaalsContact CD-OD2 3.32Å; P189-D297 WeakPolarHBondContact CD-OD2 3.45Å; R292-D297 VanDerWaalsContact CZ-CG 3.43Å; R292-D297 IonicContact CZ-OD1 2.82Å; R292-D297 VanDerWaalsContact CZ-OD1 3.25Å; R292-D297 IonicContact CZ-OD2 3.01Å; R292-D297 IonicContact NE-OD1 3.58Å; R292-D297 PolarHBondContact NE-OD1 3.49Å; R292-D297 VanDerWaalsContact NE-OD1 3.08Å; R292-D297 IonicContact NE-OD2 3.83Å; R292-D297 PolarHBondContact NE-OD2 3.43Å; R292-D297 IonicContact NH1-OD2 3.76Å; R292-D297 IonicContact NH2-OD1 2.67Å; R292-D297 PolarHBondContact NH2-OD1 3.12Å; R292-D297 IonicContact NH2-OD2 3.1Å; R292-D297 PolarHBondContact NH2-OD2 3.47Å; G295-D297 PolarHBondContact O-N 3.1Å
298L95.5Very high94.3Very high11 Ų1163.4 Ų63.46%0.05833%0.329CS..BIsolated β-bridgetrans-154.6116.3-179.7-169.4148000109.1S184 C187 I188 G295 F302 F304 L317 A321S184-L298 WeakPolarHBondContact OG-CD2 3.47Å; C187-L298 CarbonylContact C-O 3.6Å; C187-L298 WeakPolarHBondContact CA-O 3.42Å; I188-L298 HydrophobicContact CB-CB 4Å; I188-L298 HydrophobicContact CD1-CB 4.09Å; I188-L298 HydrophobicContact CD1-CD1 4.37Å; I188-L298 HydrophobicContact CD1-CD2 4.3Å; I188-L298 HydrophobicContact CG1-CB 4.13Å; I188-L298 HydrophobicContact CG1-CD2 4.4Å; I188-L298 PolarHBondContact N-O 3.35Å; I188-L298 PolarHBondContact O-N 3Å; G295-L298 WeakPolarHBondContact CA-O 3.46Å; G295-L298 CarbonylContact O-C 3.5Å; G295-L298 PolarHBondContact O-N 2.93Å; L298-F302 HydrophobicContact CD1-CB 4.33Å; L298-F302 HydrophobicContact CD1-CD1 3.62Å; L298-F302 HydrophobicContact CD1-CD2 4.41Å; L298-F302 HydrophobicContact CD1-CE1 4Å; L298-F302 HydrophobicContact CD1-CG 3.85Å; L298-F302 HydrophobicContact CD2-CB 3.85Å; L298-F302 HydrophobicContact CD2-CD1 4.36Å; L298-F302 HydrophobicContact CD2-CG 4.27Å; L298-F302 HydrophobicContact CG-CB 3.71Å; L298-F302 HydrophobicContact CG-CD1 3.99Å; L298-F302 HydrophobicContact CG-CD2 4.34Å; L298-F302 HydrophobicContact CG-CG 3.75Å; L298-F304 HydrophobicContact CD1-CE1 4.49Å; L298-F304 HydrophobicContact CD1-CE2 4.34Å; L298-F304 HydrophobicContact CD1-CZ 3.73Å; L298-L317 HydrophobicContact CD1-CD2 4.4Å; L298-A321 HydrophobicContact CD2-CB 4.31Å
299D94.2Very high94.3Very high73 Ų7364.7 Ų64.739%0.3932%0.323SS..  trans-87.5172.9179.17415.7000112.2S184 G295 N301 F302S184-D299 WeakPolarHBondContact CB-O 3.48Å; G295-D299 PolarHBondContact O-N 2.94Å; D299-N301 PolarHBondContact O-N 2.88Å; D299-N301 VanDerWaalsContact OD1-CA 3.24Å; D299-N301 WeakPolarHBondContact OD1-CA 3.41Å; D299-N301 WeakPolarHBondContact OD1-CB 3.08Å; D299-N301 PolarHBondContact OD1-N 3.12Å; D299-F302 WeakPolarHBondContact O-CB 3.2Å; D299-F302 PolarHBondContact O-N 2.89Å; D299-F302 PolarHBondContact OD1-N 3.23Å
300K91.1Very high94.3Very high115 Ų11562.2 Ų62.250%0.531%0.311SS..THydrogen-bonded Turntrans-68.5-9.7175.4-71.2-171.9179.7-164.20114.1K183 S184 R185K183-K300 WeakPolarHBondContact CE-O 3.38Å; K183-K300 WeakPolarHBondContact CG-O 3.42Å; S184-K300 VanDerWaalsContact O-O 3.08Å; R185-K300 WeakPolarHBondContact O-CE 3.45Å; R185-K300 PolarHBondContact O-NZ 3.22Å
301N91.3Very high94.3Very high110 Ų11060.5 Ų60.559%0.58831%0.31SS*.THydrogen-bonded Turntrans-91.6-12.3177.4-63.7-44.6000112.6D299 V303D299-N301 PolarHBondContact O-N 2.88Å; D299-N301 VanDerWaalsContact OD1-CA 3.24Å; D299-N301 WeakPolarHBondContact OD1-CA 3.41Å; D299-N301 WeakPolarHBondContact OD1-CB 3.08Å; D299-N301 PolarHBondContact OD1-N 3.12Å; N301-V303 PolarHBondContact O-N 3.48Å
302F93.3Very high94.3Very high91 Ų9164 Ų6440%0.39934%0.336SS..  trans-59.6135.9176.8-170.7-89.5000111.6S184 L298 D299 F304S184-F302 PolarHBondContact N-O 2.96Å; L298-F302 HydrophobicContact CD1-CB 4.33Å; L298-F302 HydrophobicContact CD1-CD1 3.62Å; L298-F302 HydrophobicContact CD1-CD2 4.41Å; L298-F302 HydrophobicContact CD1-CE1 4Å; L298-F302 HydrophobicContact CD1-CG 3.85Å; L298-F302 HydrophobicContact CD2-CB 3.85Å; L298-F302 HydrophobicContact CD2-CD1 4.36Å; L298-F302 HydrophobicContact CD2-CG 4.27Å; L298-F302 HydrophobicContact CG-CB 3.71Å; L298-F302 HydrophobicContact CG-CD1 3.99Å; L298-F302 HydrophobicContact CG-CD2 4.34Å; L298-F302 HydrophobicContact CG-CG 3.75Å; D299-F302 WeakPolarHBondContact O-CB 3.2Å; D299-F302 PolarHBondContact O-N 2.89Å; D299-F302 PolarHBondContact OD1-N 3.23Å; F302-F304 HydrophobicContact CD1-CD1 4.47Å; F302-F304 HydrophobicContact CD1-CD2 4.02Å; F302-F304 HydrophobicContact CD1-CE1 4.28Å; F302-F304 AromaticContact CD1-CE2 3.8Å; F302-F304 HydrophobicContact CD1-CE2 3.8Å; F302-F304 HydrophobicContact CD1-CG 4.35Å; F302-F304 AromaticContact CD1-CZ 3.95Å; F302-F304 HydrophobicContact CD1-CZ 3.95Å; F302-F304 AromaticContact CE1-CD1 3.76Å; F302-F304 HydrophobicContact CE1-CD1 3.76Å; F302-F304 HydrophobicContact CE1-CD2 4.1Å; F302-F304 AromaticContact CE1-CE1 3.69Å; F302-F304 HydrophobicContact CE1-CE1 3.69Å; F302-F304 HydrophobicContact CE1-CE2 4.03Å; F302-F304 AromaticContact CE1-CG 3.97Å; F302-F304 HydrophobicContact CE1-CG 3.97Å; F302-F304 AromaticContact CE1-CZ 3.83Å; F302-F304 HydrophobicContact CE1-CZ 3.83Å
303V93Very high94.4Very high42 Ų4263.1 Ų63.126%0.25534%0.343SS..EExtended strand (participates in β ladder)trans-120.1119.3-179.9174.70000109.8L182 K183 N301 R305 V335L182-V303 CarbonylContact O-C 3.53Å; L182-V303 WeakPolarHBondContact O-CA 3.43Å; K183-V303 HydrophobicContact CB-CG2 4.42Å; K183-V303 HydrophobicContact CG-CG2 4.41Å; N301-V303 PolarHBondContact O-N 3.48Å; V303-R305 HydrophobicContact CG1-CG 4.29Å; V303-R305 PolarHBondContact O-N 2.88Å; V303-V335 HydrophobicContact CB-CG1 4.23Å; V303-V335 HydrophobicContact CG1-CG1 3.56Å; V303-V335 HydrophobicContact CG2-CG1 3.55Å
304F94Very high94.5Very high8 Ų863 Ų634%0.03534%0.335CS..EExtended strand (participates in β ladder)trans-77.6106.2164-59.4-89.7000107.9L178 S181 L182 L298 F302 L308 L317 I318 A321 L323L178-F304 HydrophobicContact CD1-CB 3.89Å; S181-F304 CarbonylContact C-O 3.57Å; S181-F304 VanDerWaalsContact CA-O 3.22Å; S181-F304 WeakPolarHBondContact CA-O 3.44Å; L182-F304 HydrophobicContact CB-CB 4.36Å; L182-F304 PolarHBondContact N-O 3.41Å; L182-F304 PolarHBondContact O-N 3.04Å; L298-F304 HydrophobicContact CD1-CE1 4.49Å; L298-F304 HydrophobicContact CD1-CE2 4.34Å; L298-F304 HydrophobicContact CD1-CZ 3.73Å; F302-F304 HydrophobicContact CD1-CD1 4.47Å; F302-F304 HydrophobicContact CD1-CD2 4.02Å; F302-F304 HydrophobicContact CD1-CE1 4.28Å; F302-F304 AromaticContact CD1-CE2 3.8Å; F302-F304 HydrophobicContact CD1-CE2 3.8Å; F302-F304 HydrophobicContact CD1-CG 4.35Å; F302-F304 AromaticContact CD1-CZ 3.95Å; F302-F304 HydrophobicContact CD1-CZ 3.95Å; F302-F304 AromaticContact CE1-CD1 3.76Å; F302-F304 HydrophobicContact CE1-CD1 3.76Å; F302-F304 HydrophobicContact CE1-CD2 4.1Å; F302-F304 AromaticContact CE1-CE1 3.69Å; F302-F304 HydrophobicContact CE1-CE1 3.69Å; F302-F304 HydrophobicContact CE1-CE2 4.03Å; F302-F304 AromaticContact CE1-CG 3.97Å; F302-F304 HydrophobicContact CE1-CG 3.97Å; F302-F304 AromaticContact CE1-CZ 3.83Å; F302-F304 HydrophobicContact CE1-CZ 3.83Å; F304-L308 HydrophobicContact CB-CD2 4Å; F304-L308 HydrophobicContact CD1-CD2 3.76Å; F304-L308 HydrophobicContact CG-CD2 4.38Å; F304-L317 HydrophobicContact CE1-CB 3.89Å; F304-L317 HydrophobicContact CZ-CB 3.95Å; F304-I318 HydrophobicContact CD1-CG1 4.06Å; F304-I318 HydrophobicContact CD2-CG1 4.45Å; F304-I318 HydrophobicContact CE1-CG1 4.03Å; F304-I318 HydrophobicContact CE2-CG1 4.44Å; F304-I318 HydrophobicContact CG-CG1 4.27Å; F304-I318 HydrophobicContact CZ-CG1 4.23Å; F304-A321 HydrophobicContact CE2-CB 3.87Å; F304-A321 HydrophobicContact CZ-CB 4.24Å; F304-L323 HydrophobicContact CD2-CD1 3.61Å; F304-L323 HydrophobicContact CE2-CD1 3.74Å
305R92.8Very high94.6Very high179 Ų17962.4 Ų62.468%0.67533%0.326SS*.  trans-71.7148.6-172.1-64.4-175.8-178.7166.6-0.1112.7V303 L308V303-R305 HydrophobicContact CG1-CG 4.29Å; V303-R305 PolarHBondContact O-N 2.88Å; R305-L308 WeakPolarHBondContact O-CB 3.29Å; R305-L308 PolarHBondContact O-N 3.36Å; R305-L308 VanDerWaalsContact O-N 3.08Å
306R92.9Very high94.7Very high66 Ų6664 Ų6425%0.24934%0.343CS..THydrogen-bonded Turntrans-50139.3164.8177.3175.9-171.5-142.5-2110.1E162 G179 S181 L308 E339 L524E162-R306 IonicContact OE1-NH1 3.51Å; E162-R306 IonicContact OE2-CZ 2.72Å; E162-R306 IonicContact OE2-NH1 3.84Å; E162-R306 PolarHBondContact OE2-NH1 3.44Å; E162-R306 IonicContact OE2-NH2 3.62Å; E162-R306 PolarHBondContact OE2-NH2 3.41Å; G179-R306 VanDerWaalsContact O-CD 3.3Å; G179-R306 WeakPolarHBondContact O-CD 3.15Å; G179-R306 WeakPolarHBondContact O-CG 3.48Å; G179-R306 PolarHBondContact O-NE 3.1Å; S181-R306 PolarHBondContact OG-N 2.96Å; R306-L308 VanDerWaalsContact C-N 3.33Å; R306-E339 VanDerWaalsContact CB-OE1 3.3Å; R306-E339 WeakPolarHBondContact CB-OE1 3.46Å; R306-L524 HydrophobicContact CG-CD1 3.79Å
307G93.6Very high94.7Very high20 Ų2062.7 Ų62.721%0.20633%0.332CS..THydrogen-bonded Turntrans87.8-5.9-173.200000114.3V177 L178 R309V177-G307 WeakPolarHBondContact CG1-O 3.35Å; L178-G307 PolarHBondContact O-N 2.96Å; G307-R309 PolarHBondContact O-N 3.46Å
308L95.3Very high94.8Very high52 Ų5259 Ų5927%0.27231%0.313SS..  trans-64.1119.2172.9-179.567.2000110.7V177 L178 F304 R305 R306 E314V177-L308 CarbonylContact C-O 3.2Å; V177-L308 WeakPolarHBondContact CA-O 3.37Å; L178-L308 HydrophobicContact CB-CB 4.45Å; L178-L308 HydrophobicContact CD1-CB 4.14Å; L178-L308 HydrophobicContact CD1-CD2 4.1Å; L178-L308 HydrophobicContact CG-CB 4.41Å; L178-L308 PolarHBondContact N-O 3.47Å; F304-L308 HydrophobicContact CB-CD2 4Å; F304-L308 HydrophobicContact CD1-CD2 3.76Å; F304-L308 HydrophobicContact CG-CD2 4.38Å; R305-L308 WeakPolarHBondContact O-CB 3.29Å; R305-L308 PolarHBondContact O-N 3.36Å; R305-L308 VanDerWaalsContact O-N 3.08Å; R306-L308 VanDerWaalsContact C-N 3.33Å; L308-E314 HydrophobicContact CD1-CG 4.04Å; L308-E314 HydrophobicContact CD2-CB 4.43Å; L308-E314 HydrophobicContact CD2-CG 4.09Å; L308-E314 HydrophobicContact CG-CG 4.19Å
309R96.2Very high94.8Very high62 Ų6261.8 Ų61.823%0.23433%0.333CS..BIsolated β-bridgetrans-79.6127.9172.1-175.9173.1-103.1-107.13.7110.2G175 R176 V177 G307 G311 H400 N401 D523G175-R309 PolarHBondContact O-NH1 3.15Å; R176-R309 CarbonylContact O-C 3.5Å; R176-R309 WeakPolarHBondContact O-CA 3.42Å; V177-R309 HydrophobicContact CG2-CB 4.27Å; V177-R309 HydrophobicContact CG2-CG 4.38Å; G307-R309 PolarHBondContact O-N 3.46Å; R309-G311 PolarHBondContact O-N 2.91Å; R309-H400 PolarHBondContact NH2-O 3.14Å; R309-N401 PolarHBondContact NH1-ND2 3.44Å; R309-D523 IonicContact CZ-OD2 3.36Å; R309-D523 IonicContact NE-OD2 3.08Å; R309-D523 IonicContact NH2-OD2 3.06Å; R309-D523 PolarHBondContact NH2-OD2 3.17Å
310L97Very high94.8Very high0 Ų060 Ų600%033%0.331CS..  trans-84.1101.7-172.6-61.4179.1000111.2A173 G175 R176 L178 E314 L315 I318 L356A173-L310 HydrophobicContact CB-CD1 3.96Å; A173-L310 WeakPolarHBondContact O-CB 3.46Å; G175-L310 PolarHBondContact N-O 3.47Å; R176-L310 HydrophobicContact CB-CD1 4.46Å; R176-L310 WeakPolarHBondContact O-CB 3.27Å; R176-L310 PolarHBondContact O-N 2.82Å; L178-L310 HydrophobicContact CD1-CD2 4.39Å; L178-L310 HydrophobicContact CD2-CD1 4.13Å; L178-L310 HydrophobicContact CD2-CD2 4.12Å; L178-L310 HydrophobicContact CD2-CG 4.47Å; L178-L310 HydrophobicContact CG-CD2 3.9Å; L178-L310 HydrophobicContact CG-CG 4.39Å; L310-E314 HydrophobicContact CD2-CB 4.23Å; L310-L315 HydrophobicContact CB-CD2 4.2Å; L310-L315 HydrophobicContact CB-CG 4.21Å; L310-L315 HydrophobicContact CD1-CD2 4.13Å; L310-I318 HydrophobicContact CD2-CD1 3.4Å; L310-I318 VanDerWaalsContact CD2-CD1 3.4Å; L310-L356 HydrophobicContact CD1-CD1 3.81Å
311G96.4Very high95Very high21 Ų2154.5 Ų54.522%0.21631%0.307CS..  trans-93-170167.100000112.4R309 E314 L315R309-G311 PolarHBondContact O-N 2.91Å; G311-E314 WeakPolarHBondContact CA-OE2 3.47Å; G311-E314 PolarHBondContact N-OE2 3.29Å; G311-L315 WeakPolarHBondContact O-CB 3.48Å; G311-L315 VanDerWaalsContact O-CG 3.27Å; G311-L315 WeakPolarHBondContact O-CG 3.32Å; G311-L315 PolarHBondContact O-N 2.79Å; G311-L315 VanDerWaalsContact O-N 3.11Å
312S96Very high95.1Very high97 Ų9749.6 Ų49.668%0.67828%0.283SS*.Hα-helixtrans-62.1-43.4176.848.70000112.1G316S312-G316 PolarHBondContact O-N 2.91Å; S312-G316 VanDerWaalsContact O-N 3.09Å
313T96.4Very high95.1Very high91 Ų9145.3 Ų45.356%0.55826%0.264SS*.Hα-helixtrans-68.5-45.8-179-52.60000111.2L315 G316 L317T313-L315 PolarHBondContact O-N 3.03Å; T313-G316 PolarHBondContact O-N 2.97Å; T313-L317 HydrophobicContact CG2-CD1 4.23Å; T313-L317 WeakPolarHBondContact O-CG 3.27Å; T313-L317 PolarHBondContact O-N 2.98Å
314E96.9Very high95.1Very high58 Ų5844.8 Ų44.827%0.27126%0.26SS..Hα-helixtrans-62.1-43.6179.9-66.767.1-141.600111L308 L310 G311 G316 L317 I318L308-E314 HydrophobicContact CD1-CG 4.04Å; L308-E314 HydrophobicContact CD2-CB 4.43Å; L308-E314 HydrophobicContact CD2-CG 4.09Å; L308-E314 HydrophobicContact CG-CG 4.19Å; L310-E314 HydrophobicContact CD2-CB 4.23Å; G311-E314 WeakPolarHBondContact CA-OE2 3.47Å; G311-E314 PolarHBondContact N-OE2 3.29Å; E314-G316 VanDerWaalsContact C-N 3.33Å; E314-G316 PolarHBondContact O-N 3.49Å; E314-L317 PolarHBondContact O-N 3.18Å; E314-I318 VanDerWaalsContact O-CB 3.32Å; E314-I318 WeakPolarHBondContact O-CB 3.29Å; E314-I318 VanDerWaalsContact O-CG1 3.23Å; E314-I318 WeakPolarHBondContact O-CG1 3.2Å; E314-I318 PolarHBondContact O-N 3.41Å
315L97.1Very high95.1Very high32 Ų3247.7 Ų47.717%0.16828%0.278CS..Hα-helixtrans-64.1-38.4176.1-72.1171000112.2A173 L174 L310 G311 T313 S319 L356A173-L315 HydrophobicContact CB-CD2 3.92Å; L174-L315 HydrophobicContact CB-CD1 4.31Å; L174-L315 HydrophobicContact CD1-CD1 4.31Å; L310-L315 HydrophobicContact CB-CD2 4.2Å; L310-L315 HydrophobicContact CB-CG 4.21Å; L310-L315 HydrophobicContact CD1-CD2 4.13Å; G311-L315 WeakPolarHBondContact O-CB 3.48Å; G311-L315 VanDerWaalsContact O-CG 3.27Å; G311-L315 WeakPolarHBondContact O-CG 3.32Å; G311-L315 PolarHBondContact O-N 2.79Å; G311-L315 VanDerWaalsContact O-N 3.11Å; T313-L315 PolarHBondContact O-N 3.03Å; L315-S319 WeakPolarHBondContact O-CB 3.4Å; L315-S319 PolarHBondContact O-N 3.06Å; L315-L356 HydrophobicContact CD2-CD1 3.91Å
316G96.2Very high95.1Very high45 Ų4543.1 Ų43.146%0.46427%0.272SS..Hα-helixtrans-62-46.7173.800000112.5S312 T313 E314 S319 G320S312-G316 PolarHBondContact O-N 2.91Å; S312-G316 VanDerWaalsContact O-N 3.09Å; T313-G316 PolarHBondContact O-N 2.97Å; E314-G316 VanDerWaalsContact C-N 3.33Å; E314-G316 PolarHBondContact O-N 3.49Å; G316-S319 WeakPolarHBondContact O-CB 3.38Å; G316-S319 PolarHBondContact O-N 2.88Å; G316-G320 PolarHBondContact O-N 3Å
317L96.2Very high94.9Very high67 Ų6741 Ų4135%0.35126%0.264SS..Hα-helixtrans-64.3-43.9176.7-72.3172.7000112.1I188 L298 F304 T313 E314 S319 G320 A321I188-L317 HydrophobicContact CD1-CD2 4.3Å; L298-L317 HydrophobicContact CD1-CD2 4.4Å; F304-L317 HydrophobicContact CE1-CB 3.89Å; F304-L317 HydrophobicContact CZ-CB 3.95Å; T313-L317 HydrophobicContact CG2-CD1 4.23Å; T313-L317 WeakPolarHBondContact O-CG 3.27Å; T313-L317 PolarHBondContact O-N 2.98Å; E314-L317 PolarHBondContact O-N 3.18Å; L317-S319 VanDerWaalsContact C-N 3.29Å; L317-S319 PolarHBondContact O-N 2.54Å; L317-G320 PolarHBondContact O-N 3.19Å; L317-A321 VanDerWaalsContact O-CB 3.23Å; L317-A321 WeakPolarHBondContact O-CB 3.49Å; L317-A321 PolarHBondContact O-N 3.13Å
318I95.5Very high94.4Very high0 Ų042.3 Ų42.30%027%0.27CS..Hα-helixtrans-59.8-40.8175.6-76.7172.9000111L178 F304 L310 E314 A321 L323 L324 L356L178-I318 HydrophobicContact CD1-CD1 4.35Å; F304-I318 HydrophobicContact CD1-CG1 4.06Å; F304-I318 HydrophobicContact CD2-CG1 4.45Å; F304-I318 HydrophobicContact CE1-CG1 4.03Å; F304-I318 HydrophobicContact CE2-CG1 4.44Å; F304-I318 HydrophobicContact CG-CG1 4.27Å; F304-I318 HydrophobicContact CZ-CG1 4.23Å; L310-I318 HydrophobicContact CD2-CD1 3.4Å; L310-I318 VanDerWaalsContact CD2-CD1 3.4Å; E314-I318 VanDerWaalsContact O-CB 3.32Å; E314-I318 WeakPolarHBondContact O-CB 3.29Å; E314-I318 VanDerWaalsContact O-CG1 3.23Å; E314-I318 WeakPolarHBondContact O-CG1 3.2Å; E314-I318 PolarHBondContact O-N 3.41Å; I318-A321 PolarHBondContact O-N 3.39Å; I318-L323 HydrophobicContact CB-CD1 4.48Å; I318-L323 HydrophobicContact CG1-CD1 4.21Å; I318-L323 HydrophobicContact CG2-CB 3.8Å; I318-L323 HydrophobicContact CG2-CD1 4.27Å; I318-L323 WeakPolarHBondContact O-CB 3.47Å; I318-L323 PolarHBondContact O-N 2.87Å; I318-L323 VanDerWaalsContact O-N 3.16Å; I318-L324 HydrophobicContact CG2-CD2 4.13Å; I318-L324 HydrophobicContact CG2-CG 4.27Å; I318-L356 HydrophobicContact CD1-CD1 4.38Å; I318-L356 HydrophobicContact CG2-CD1 4.12Å; I318-L356 HydrophobicContact CG2-CD2 3.65Å; I318-L356 HydrophobicContact CG2-CG 4.5Å
319S95.4Very high93.2Very high69 Ų6944.6 Ų44.648%0.48329%0.29SS..Hα-helixtrans-62.8-48.5174.2-171.90000111.5L315 G316 L317 A321 G322L315-S319 WeakPolarHBondContact O-CB 3.4Å; L315-S319 PolarHBondContact O-N 3.06Å; G316-S319 WeakPolarHBondContact O-CB 3.38Å; G316-S319 PolarHBondContact O-N 2.88Å; L317-S319 VanDerWaalsContact C-N 3.29Å; L317-S319 PolarHBondContact O-N 2.54Å; S319-A321 VanDerWaalsContact C-N 3.31Å; S319-A321 PolarHBondContact O-N 3.16Å; S319-G322 PolarHBondContact O-N 3.2Å; S319-G322 VanDerWaalsContact O-N 3.17Å
320G94.2Very high91.9Very high34 Ų3447.7 Ų47.735%0.35131%0.311SS..Hα-helixtrans-65.1-31.2178.500000113.9G316 L317 G322G316-G320 PolarHBondContact O-N 3Å; L317-G320 PolarHBondContact O-N 3.19Å; G320-G322 PolarHBondContact O-N 2.9Å
321A94.7Very high90.3Very high0 Ų049.9 Ų49.90%032%0.323CS..THydrogen-bonded Turntrans-74-0.7175.700000113.4S184 R185 Q186 L298 F304 L317 I318 S319 L323S184-A321 WeakPolarHBondContact OG-CB 3.23Å; R185-A321 WeakPolarHBondContact CB-O 3.47Å; R185-A321 PolarHBondContact N-O 2.98Å; Q186-A321 PolarHBondContact N-O 2.72Å; L298-A321 HydrophobicContact CD2-CB 4.31Å; F304-A321 HydrophobicContact CE2-CB 3.87Å; F304-A321 HydrophobicContact CZ-CB 4.24Å; L317-A321 VanDerWaalsContact O-CB 3.23Å; L317-A321 WeakPolarHBondContact O-CB 3.49Å; L317-A321 PolarHBondContact O-N 3.13Å; I318-A321 PolarHBondContact O-N 3.39Å; S319-A321 VanDerWaalsContact C-N 3.31Å; S319-A321 PolarHBondContact O-N 3.16Å; A321-L323 VanDerWaalsContact C-N 3.3Å; A321-L323 HydrophobicContact CB-CD1 4.19Å; A321-L323 HydrophobicContact CB-CG 4.24Å; A321-L323 PolarHBondContact O-N 3.16Å
322G93.6Very high88.7Confident7 Ų750.7 Ų50.77%0.07232%0.323CS..THydrogen-bonded Turntrans75.812178.500000114.6S319 G320 L324 T325S319-G322 PolarHBondContact O-N 3.2Å; S319-G322 VanDerWaalsContact O-N 3.17Å; G320-G322 PolarHBondContact O-N 2.9Å; G322-L324 VanDerWaalsContact C-N 3.27Å; G322-L324 PolarHBondContact O-N 3.47Å; G322-T325 WeakPolarHBondContact O-CB 3.45Å; G322-T325 WeakPolarHBondContact O-CG2 3.26Å; G322-T325 PolarHBondContact O-N 3.31Å; G322-T325 PolarHBondContact O-OG1 3.49Å
323L93.4Very high86.7Confident2 Ų252.2 Ų52.21%0.0132%0.324CS..THydrogen-bonded Turntrans-75.5-13.1-173.7-72.5170.5000114.3L182 K183 R185 F304 I318 A321L182-L323 HydrophobicContact CB-CD1 3.81Å; L182-L323 HydrophobicContact CB-CD2 4.05Å; L182-L323 HydrophobicContact CD1-CD1 4.13Å; K183-L323 WeakPolarHBondContact O-CD2 3.41Å; R185-L323 HydrophobicContact CG-CD2 4.34Å; F304-L323 HydrophobicContact CD2-CD1 3.61Å; F304-L323 HydrophobicContact CE2-CD1 3.74Å; I318-L323 HydrophobicContact CB-CD1 4.48Å; I318-L323 HydrophobicContact CG1-CD1 4.21Å; I318-L323 HydrophobicContact CG2-CB 3.8Å; I318-L323 HydrophobicContact CG2-CD1 4.27Å; I318-L323 WeakPolarHBondContact O-CB 3.47Å; I318-L323 PolarHBondContact O-N 2.87Å; I318-L323 VanDerWaalsContact O-N 3.16Å; A321-L323 VanDerWaalsContact C-N 3.3Å; A321-L323 HydrophobicContact CB-CD1 4.19Å; A321-L323 HydrophobicContact CB-CG 4.24Å; A321-L323 PolarHBondContact O-N 3.16Å
324L94.4Very high84.9Confident31 Ų3153.6 Ų53.616%0.16232%0.32CS..THydrogen-bonded Turntrans-88-4.8174.2-60.6-176.5000113.2H170 I318 G322 G354 L356H170-L324 HydrophobicContact CB-CD1 3.98Å; H170-L324 HydrophobicContact CB-CD2 3.68Å; H170-L324 HydrophobicContact CB-CG 4.5Å; I318-L324 HydrophobicContact CG2-CD2 4.13Å; I318-L324 HydrophobicContact CG2-CG 4.27Å; G322-L324 VanDerWaalsContact C-N 3.27Å; G322-L324 PolarHBondContact O-N 3.47Å; L324-G354 PolarHBondContact O-N 3.11Å; L324-L356 HydrophobicContact CD2-CD1 4.21Å; L324-L356 HydrophobicContact CD2-CD2 3.79Å; L324-L356 HydrophobicContact CD2-CG 3.86Å
325T93.2Very high83.2Confident69 Ų6953 Ų5342%0.42332%0.32SS..SBendtrans-71.4154174.160.70000110.7R185 G322 W327R185-T325 PolarHBondContact NH1-O 3.4Å; R185-T325 PolarHBondContact NH1-OG1 3.04Å; G322-T325 WeakPolarHBondContact O-CB 3.45Å; G322-T325 WeakPolarHBondContact O-CG2 3.26Å; G322-T325 PolarHBondContact O-N 3.31Å; G322-T325 PolarHBondContact O-OG1 3.49Å; T325-W327 PolarHBondContact O-N 2.91Å
326P93Very high81.5Confident82 Ų8255.5 Ų55.553%0.53233%0.331SS..PPolyproline II helixtrans-46.8127.8170-30.137.6000111.3L351P326-L351 WeakPolarHBondContact CB-O 3.36Å
327W88.4Confident79.6Confident22 Ų2259.7 Ų59.78%0.08335%0.348CS..PPolyproline II helixtrans-72145.4175.8-71.240.9000109.5L182 T325 D331 I342 L350 L351L182-W327 HydrophobicContact CD2-CH2 3.56Å; L182-W327 HydrophobicContact CD2-CZ2 3.69Å; T325-W327 PolarHBondContact O-N 2.91Å; W327-D331 HydrophobicContact CB-CB 4.32Å; W327-D331 HydrophobicContact CD2-CB 4.48Å; W327-D331 HydrophobicContact CE3-CB 4.1Å; W327-D331 WeakPolarHBondContact CZ3-O 3.47Å; W327-I342 HydrophobicContact CH2-CD1 4.45Å; W327-I342 HydrophobicContact CZ3-CD1 3.86Å; W327-L350 HydrophobicContact CB-CB 4.35Å; W327-L350 HydrophobicContact CD2-CB 3.92Å; W327-L350 HydrophobicContact CD2-CD1 4.17Å; W327-L350 HydrophobicContact CE3-CD1 4.22Å; W327-L350 HydrophobicContact CG-CB 3.82Å; W327-L350 HydrophobicContact CH2-CD1 4.2Å; W327-L350 HydrophobicContact CZ2-CD1 4.15Å; W327-L350 HydrophobicContact CZ3-CD1 4.24Å; W327-L350 PolarHBondContact N-O 2.81Å; W327-L350 VanDerWaalsContact N-O 3.14Å; W327-L351 HydrophobicContact CB-CD2 4.16Å; W327-L351 WeakPolarHBondContact O-CD2 3.27Å
328S83.2Confident78.2Confident48 Ų4863.4 Ų63.434%0.33637%0.368SS..PPolyproline II helixtrans-93.8168.5167.8690000111D330 D331S328-D330 PolarHBondContact O-N 3.09Å; S328-D330 PolarHBondContact OG-N 3.17Å; S328-D331 WeakPolarHBondContact CB-OD2 3.22Å; S328-D331 PolarHBondContact N-OD2 3.04Å; S328-D331 WeakPolarHBondContact O-CB 3.47Å; S328-D331 PolarHBondContact O-N 3.31Å; S328-D331 VanDerWaalsContact OG-CG 3.22Å; S328-D331 PolarHBondContact OG-N 3.21Å; S328-D331 PolarHBondContact OG-OD2 3.19Å
329S70.3Confident77.1Confident99 Ų9963.9 Ų63.969%0.69237%0.37SS*.G310 helixtrans-60.2-26.9172.347.20000113V332S329-V332 WeakPolarHBondContact O-CG2 3.33Å
330D67.7Low76Confident127 Ų12762.9 Ų62.968%0.67937%0.371SS*.G310 helixtrans-84-19.3-179-55.9-20.5000111.5S328 V332S328-D330 PolarHBondContact O-N 3.09Å; S328-D330 PolarHBondContact OG-N 3.17Å; D330-V332 PolarHBondContact O-N 3.08Å
331D65.1Low75.3Confident47 Ų4765.9 Ų65.925%0.25138%0.384SS..G310 helixtrans-74.6-1178.4-74.9-63.4000114R185 W327 S328 D333R185-D331 VanDerWaalsContact CZ-CG 3.46Å; R185-D331 IonicContact CZ-OD1 3.55Å; R185-D331 IonicContact CZ-OD2 3.52Å; R185-D331 VanDerWaalsContact NE-CG 3.33Å; R185-D331 IonicContact NE-OD1 3.55Å; R185-D331 PolarHBondContact NE-OD1 2.79Å; R185-D331 IonicContact NE-OD2 3.59Å; R185-D331 VanDerWaalsContact NH2-CB 3.27Å; R185-D331 VanDerWaalsContact NH2-CG 3.29Å; R185-D331 IonicContact NH2-OD1 2.8Å; R185-D331 PolarHBondContact NH2-OD1 3.06Å; R185-D331 IonicContact NH2-OD2 2.63Å; W327-D331 HydrophobicContact CB-CB 4.32Å; W327-D331 HydrophobicContact CD2-CB 4.48Å; W327-D331 HydrophobicContact CE3-CB 4.1Å; W327-D331 WeakPolarHBondContact CZ3-O 3.47Å; S328-D331 WeakPolarHBondContact CB-OD2 3.22Å; S328-D331 PolarHBondContact N-OD2 3.04Å; S328-D331 WeakPolarHBondContact O-CB 3.47Å; S328-D331 PolarHBondContact O-N 3.31Å; S328-D331 VanDerWaalsContact OG-CG 3.22Å; S328-D331 PolarHBondContact OG-N 3.21Å; S328-D331 PolarHBondContact OG-OD2 3.19Å; D331-D333 PolarHBondContact O-N 3.24Å; D331-D333 VanDerWaalsContact O-N 3.09Å
332V61.9Low74.8Confident37 Ų3766.3 Ų66.322%0.22439%0.386CS..G310 helixtrans-77.114.9177-162.90000111.5S329 D330 Y334 I342 L347S329-V332 WeakPolarHBondContact O-CG2 3.33Å; D330-V332 PolarHBondContact O-N 3.08Å; V332-Y334 PolarHBondContact O-N 2.78Å; V332-Y334 VanDerWaalsContact O-N 3.12Å; V332-I342 HydrophobicContact CG1-CD1 4.49Å; V332-L347 HydrophobicContact CG2-CD1 4.09Å
333D53.8Low74.4Confident129 Ų12968.8 Ų68.869%0.6940%0.401SS*.  trans-53.1117.4177-96.2-14.1000111.5D331 V335D331-D333 PolarHBondContact O-N 3.24Å; D331-D333 VanDerWaalsContact O-N 3.09Å; D333-V335 PolarHBondContact O-N 2.67Å
334Y58.4Low74.2Confident120 Ų12074.6 Ų74.647%0.47143%0.432SS..  trans-69.1100.5174.8-66.5-92.2000108.7V332 E336 E339 P341V332-Y334 PolarHBondContact O-N 2.78Å; V332-Y334 VanDerWaalsContact O-N 3.12Å; Y334-E336 PolarHBondContact O-N 2.53Å; Y334-E339 VanDerWaalsContact CD1-O 3.25Å; Y334-E339 WeakPolarHBondContact CD1-O 3.4Å; Y334-E339 WeakPolarHBondContact CE1-O 3.27Å; Y334-P341 WeakPolarHBondContact OH-CA 3.3Å; Y334-P341 WeakPolarHBondContact OH-CB 3.06Å
335V61.4Low74Confident47 Ų4776.8 Ų76.829%0.28545%0.454SS..SBendtrans-63.9-35176.7-174.20000111.1K183 V303 D333K183-V335 HydrophobicContact CB-CG2 3.86Å; V303-V335 HydrophobicContact CB-CG1 4.23Å; V303-V335 HydrophobicContact CG1-CG1 3.56Å; V303-V335 HydrophobicContact CG2-CG1 3.55Å; D333-V335 PolarHBondContact O-N 2.67Å
336E61.1Low73.9Confident83 Ų8373.8 Ų73.839%0.38844%0.436SS..SBendtrans-126.6133175.2-67.4-168.9172.500110.7Y334 N338 E339Y334-E336 PolarHBondContact O-N 2.53Å; E336-N338 PolarHBondContact O-N 2.85Å; E336-E339 HydrophobicContact CB-CG 4.27Å; E336-E339 PolarHBondContact O-N 2.84Å
337T55.9Low73.7Confident134 Ų13471.5 Ų71.582%0.82242%0.419SS*.THydrogen-bonded Turntrans-61.5-16.1-176.952.90000114.1
338N67.1Low73.9Confident144 Ų14474.9 Ų74.977%0.7744%0.439SS*.THydrogen-bonded Turntrans-98.2-8-173.7-59.5-7.9000112.7E336 G340E336-N338 PolarHBondContact O-N 2.85Å; N338-G340 PolarHBondContact O-N 3.08Å
339E72Confident74.4Confident10 Ų1078.3 Ų78.35%0.04745%0.445CS..SBendtrans-86110.9175-64.7-175.8-176.600108.9R180 S181 R306 Y334 E336R180-E339 WeakPolarHBondContact CA-OE2 3.34Å; R180-E339 VanDerWaalsContact CB-OE2 3.29Å; R180-E339 WeakPolarHBondContact CB-OE2 3.39Å; R180-E339 WeakPolarHBondContact CG-OE2 3.08Å; R180-E339 IonicContact CZ-OE2 3.69Å; R180-E339 IonicContact NE-OE2 3.44Å; R180-E339 PolarHBondContact NE-OE2 2.87Å; R180-E339 IonicContact NH2-OE2 3.11Å; S181-E339 WeakPolarHBondContact CB-OE1 3.18Å; S181-E339 PolarHBondContact N-OE1 2.88Å; S181-E339 PolarHBondContact N-OE2 2.77Å; S181-E339 VanDerWaalsContact N-OE2 3.09Å; S181-E339 PolarHBondContact OG-OE1 3.08Å; R306-E339 VanDerWaalsContact CB-OE1 3.3Å; R306-E339 WeakPolarHBondContact CB-OE1 3.46Å; Y334-E339 VanDerWaalsContact CD1-O 3.25Å; Y334-E339 WeakPolarHBondContact CD1-O 3.4Å; Y334-E339 WeakPolarHBondContact CE1-O 3.27Å; E336-E339 HydrophobicContact CB-CG 4.27Å; E336-E339 PolarHBondContact O-N 2.84Å
340G73.6Confident75.4Confident48 Ų4873.6 Ų73.650%0.49541%0.412SS..PPolyproline II helixtrans-56.6173.3176.200000113.9R180 N338R180-G340 PolarHBondContact NH1-O 3.2Å; N338-G340 PolarHBondContact O-N 3.08Å
341P79.4Confident76.6Confident97 Ų9771 Ų7163%0.6340%0.398SS*.PPolyproline II helixtrans-56.4145.5-17924.2-33.6000112.6Y334Y334-P341 WeakPolarHBondContact OH-CA 3.3Å; Y334-P341 WeakPolarHBondContact OH-CB 3.06Å
342I83Confident77.9Confident10 Ų1074.3 Ų74.35%0.05141%0.411CS..PPolyproline II helixtrans-63128.3172.7-55.3-174.5000107.7W327 V332 N344 V346 L347 L350W327-I342 HydrophobicContact CH2-CD1 4.45Å; W327-I342 HydrophobicContact CZ3-CD1 3.86Å; V332-I342 HydrophobicContact CG1-CD1 4.49Å; I342-N344 PolarHBondContact O-N 2.87Å; I342-V346 HydrophobicContact CG2-CB 3.8Å; I342-V346 HydrophobicContact CG2-CG1 3.75Å; I342-L347 HydrophobicContact CG2-CB 4.08Å; I342-L350 HydrophobicContact CD1-CD1 4.08Å; I342-L350 HydrophobicContact CG2-CD1 4.35Å
343P87Confident79.3Confident59 Ų5973.1 Ų73.138%0.38341%0.407SS..PPolyproline II helixtrans-56.7135.3173.7-23.633.1000110.9A345 V346 L347P343-A345 PolarHBondContact O-N 3.3Å; P343-A345 VanDerWaalsContact O-N 3.12Å; P343-V346 HydrophobicContact CB-CG2 4.14Å; P343-V346 HydrophobicContact CG-CG2 4.31Å; P343-V346 WeakPolarHBondContact O-CA 3.37Å; P343-V346 WeakPolarHBondContact O-CB 2.98Å; P343-V346 PolarHBondContact O-N 3.39Å; P343-L347 PolarHBondContact O-N 2.82Å
344N88.3Confident81.3Confident124 Ų12467.5 Ų67.566%0.66338%0.38SS*.Hα-helixtrans-51.8-42.1-175.2-69.2-13.4000113.1I342 V346 L347 D348I342-N344 PolarHBondContact O-N 2.87Å; N344-V346 PolarHBondContact O-N 3.29Å; N344-L347 PolarHBondContact O-N 3.17Å; N344-L347 VanDerWaalsContact O-N 3.13Å; N344-D348 VanDerWaalsContact O-CG 3.22Å; N344-D348 PolarHBondContact O-N 3.24Å
345A89.4Confident83.1Confident76 Ų7664.1 Ų64.163%0.62837%0.366SS*.Hα-helixtrans-61.7-28.917800000113.8P343P343-A345 PolarHBondContact O-N 3.3Å; P343-A345 VanDerWaalsContact O-N 3.12Å
346V91.7Very high84.7Confident7 Ų761.9 Ų61.94%0.04235%0.353CS..Hα-helixtrans-78.1-47.1173.8177.90000109.3I165 A167 I342 P343 N344 D348 R349 L350 P357I165-V346 HydrophobicContact CG2-CG1 4.13Å; I165-V346 HydrophobicContact CG2-CG2 4.36Å; I165-V346 WeakPolarHBondContact O-CG2 3.15Å; A167-V346 HydrophobicContact CB-CB 4.48Å; A167-V346 HydrophobicContact CB-CG1 4.02Å; I342-V346 HydrophobicContact CG2-CB 3.8Å; I342-V346 HydrophobicContact CG2-CG1 3.75Å; P343-V346 HydrophobicContact CB-CG2 4.14Å; P343-V346 HydrophobicContact CG-CG2 4.31Å; P343-V346 WeakPolarHBondContact O-CA 3.37Å; P343-V346 WeakPolarHBondContact O-CB 2.98Å; P343-V346 PolarHBondContact O-N 3.39Å; N344-V346 PolarHBondContact O-N 3.29Å; V346-D348 VanDerWaalsContact C-N 3.32Å; V346-D348 PolarHBondContact O-N 3.13Å; V346-R349 WeakPolarHBondContact O-CB 3.34Å; V346-R349 PolarHBondContact O-N 3.41Å; V346-R349 VanDerWaalsContact O-N 3.09Å; V346-L350 HydrophobicContact CG1-CD1 4.11Å; V346-L350 HydrophobicContact CG1-CG 4.34Å; V346-L350 WeakPolarHBondContact O-CG 3.28Å; V346-L350 PolarHBondContact O-N 2.99Å; V346-L350 VanDerWaalsContact O-N 3.08Å; V346-P357 HydrophobicContact CG1-CB 4.22Å
347L90Very high86.3Confident34 Ų3458 Ų5818%0.17833%0.334CS..Hα-helixtrans-56.9-44.8179.5-17760.4000111.8V332 I342 P343 N344 R349 L350 L351V332-L347 HydrophobicContact CG2-CD1 4.09Å; I342-L347 HydrophobicContact CG2-CB 4.08Å; P343-L347 PolarHBondContact O-N 2.82Å; N344-L347 PolarHBondContact O-N 3.17Å; N344-L347 VanDerWaalsContact O-N 3.13Å; L347-R349 PolarHBondContact O-N 3.23Å; L347-R349 VanDerWaalsContact O-N 3.13Å; L347-L350 PolarHBondContact O-N 2.61Å; L347-L351 HydrophobicContact CD1-CD2 4.46Å; L347-L351 HydrophobicContact CD1-CG 4.3Å; L347-L351 HydrophobicContact CG-CD1 4.27Å; L347-L351 HydrophobicContact CG-CG 4.3Å; L347-L351 WeakPolarHBondContact O-CG 3.01Å; L347-L351 PolarHBondContact O-N 3.22Å
348D90.9Very high88.2Confident93 Ų9351.6 Ų51.650%0.49730%0.295SS..Hα-helixtrans-55.2-34.1178.1-70.1-19.8000112.9N344 V346 Q352N344-D348 VanDerWaalsContact O-CG 3.22Å; N344-D348 PolarHBondContact O-N 3.24Å; V346-D348 VanDerWaalsContact C-N 3.32Å; V346-D348 PolarHBondContact O-N 3.13Å; D348-Q352 WeakPolarHBondContact O-CG 3.09Å; D348-Q352 PolarHBondContact O-NE2 3.24Å
349R94Very high89.5Confident119 Ų11945 Ų4545%0.44926%0.26SS..Hα-helixtrans-78.1-39.3175.7-65.9-67.1-170.6178.41.2112A167 V346 L347 L351 Q352 Y355A167-R349 HydrophobicContact CB-CB 3.47Å; A167-R349 VanDerWaalsContact CB-CB 3.47Å; A167-R349 HydrophobicContact CB-CG 3.85Å; V346-R349 WeakPolarHBondContact O-CB 3.34Å; V346-R349 PolarHBondContact O-N 3.41Å; V346-R349 VanDerWaalsContact O-N 3.09Å; L347-R349 PolarHBondContact O-N 3.23Å; L347-R349 VanDerWaalsContact O-N 3.13Å; R349-L351 VanDerWaalsContact C-N 3.32Å; R349-L351 PolarHBondContact O-N 3.17Å; R349-Q352 WeakPolarHBondContact O-CB 3.45Å; R349-Q352 PolarHBondContact O-N 3.09Å; R349-Q352 VanDerWaalsContact O-N 3.14Å; R349-Y355 HydrophobicContact CB-CD1 4.23Å; R349-Y355 HydrophobicContact CB-CD2 4.16Å; R349-Y355 HydrophobicContact CB-CG 4.02Å; R349-Y355 VanDerWaalsContact O-CD2 3.27Å; R349-Y355 WeakPolarHBondContact O-CD2 3.15Å
350L92.5Very high90.5Very high0 Ų047.5 Ų47.50%027%0.272CS..Hα-helixtrans-64.1-37.8177.2-62.3177.6000111.9W327 I342 V346 L347 Q352 G353 Y355 P357W327-L350 HydrophobicContact CB-CB 4.35Å; W327-L350 HydrophobicContact CD2-CB 3.92Å; W327-L350 HydrophobicContact CD2-CD1 4.17Å; W327-L350 HydrophobicContact CE3-CD1 4.22Å; W327-L350 HydrophobicContact CG-CB 3.82Å; W327-L350 HydrophobicContact CH2-CD1 4.2Å; W327-L350 HydrophobicContact CZ2-CD1 4.15Å; W327-L350 HydrophobicContact CZ3-CD1 4.24Å; W327-L350 PolarHBondContact N-O 2.81Å; W327-L350 VanDerWaalsContact N-O 3.14Å; I342-L350 HydrophobicContact CD1-CD1 4.08Å; I342-L350 HydrophobicContact CG2-CD1 4.35Å; V346-L350 HydrophobicContact CG1-CD1 4.11Å; V346-L350 HydrophobicContact CG1-CG 4.34Å; V346-L350 WeakPolarHBondContact O-CG 3.28Å; V346-L350 PolarHBondContact O-N 2.99Å; V346-L350 VanDerWaalsContact O-N 3.08Å; L347-L350 PolarHBondContact O-N 2.61Å; L350-Q352 PolarHBondContact O-N 2.8Å; L350-G353 PolarHBondContact O-N 3.04Å; L350-Y355 WeakPolarHBondContact CD2-O 3.4Å; L350-P357 HydrophobicContact CD1-CB 4.31Å; L350-P357 HydrophobicContact CD1-CG 4.35Å
351L91.7Very high91.4Very high74 Ų7446.1 Ų46.139%0.38725%0.252SS..THydrogen-bonded Turntrans-62.1-23174.1-67176.1000112.9P326 W327 L347 R349P326-L351 WeakPolarHBondContact CB-O 3.36Å; W327-L351 HydrophobicContact CB-CD2 4.16Å; W327-L351 WeakPolarHBondContact O-CD2 3.27Å; L347-L351 HydrophobicContact CD1-CD2 4.46Å; L347-L351 HydrophobicContact CD1-CG 4.3Å; L347-L351 HydrophobicContact CG-CD1 4.27Å; L347-L351 HydrophobicContact CG-CG 4.3Å; L347-L351 WeakPolarHBondContact O-CG 3.01Å; L347-L351 PolarHBondContact O-N 3.22Å; R349-L351 VanDerWaalsContact C-N 3.32Å; R349-L351 PolarHBondContact O-N 3.17Å
352Q92.1Very high92Very high115 Ų11542 Ų4254%0.53723%0.226SC..THydrogen-bonded Turntrans-80.7-18.2175.3-65.9163.940.700112.8D348 R349 L350D348-Q352 WeakPolarHBondContact O-CG 3.09Å; D348-Q352 PolarHBondContact O-NE2 3.24Å; R349-Q352 WeakPolarHBondContact O-CB 3.45Å; R349-Q352 PolarHBondContact O-N 3.09Å; R349-Q352 VanDerWaalsContact O-N 3.14Å; L350-Q352 PolarHBondContact O-N 2.8Å
353G92.2Very high92.5Very high13 Ų1345.4 Ų45.413%0.13424%0.238CC..SBendtrans79160.4-173.800000113.8L350 Y355L350-G353 PolarHBondContact O-N 3.04Å; G353-Y355 VanDerWaalsContact C-N 3.3Å; G353-Y355 WeakPolarHBondContact O-CD2 3.47Å; G353-Y355 PolarHBondContact O-N 2.72Å
354G95.2Very high93Very high11 Ų1142.7 Ų42.711%0.11322%0.22CC..SBendtrans78.86.6179.100000115.3F169 H170 L324F169-G354 WeakPolarHBondContact CD2-O 3.29Å; H170-G354 PolarHBondContact N-O 3.24Å; H170-G354 PolarHBondContact ND1-O 3.17Å; L324-G354 PolarHBondContact O-N 3.11Å
355Y96Very high93.5Very high48 Ų4836.8 Ų36.819%0.18819%0.189CC..EExtended strand (participates in β ladder)trans-115.5153.1178.4-68.8-92.8000111.7A167 V168 F169 R349 L350 G353A167-Y355 HydrophobicContact CB-CD1 4.22Å; V168-Y355 CarbonylContact O-C 3.58Å; V168-Y355 VanDerWaalsContact O-CA 3.29Å; V168-Y355 WeakPolarHBondContact O-CA 3.36Å; F169-Y355 HydrophobicContact CB-CD1 4.08Å; F169-Y355 HydrophobicContact CB-CE1 3.75Å; F169-Y355 HydrophobicContact CD2-CE1 4.27Å; F169-Y355 HydrophobicContact CD2-CE2 4.28Å; F169-Y355 HydrophobicContact CG-CE1 4.46Å; R349-Y355 HydrophobicContact CB-CD1 4.23Å; R349-Y355 HydrophobicContact CB-CD2 4.16Å; R349-Y355 HydrophobicContact CB-CG 4.02Å; R349-Y355 VanDerWaalsContact O-CD2 3.27Å; R349-Y355 WeakPolarHBondContact O-CD2 3.15Å; L350-Y355 WeakPolarHBondContact CD2-O 3.4Å; G353-Y355 VanDerWaalsContact C-N 3.3Å; G353-Y355 WeakPolarHBondContact O-CD2 3.47Å; G353-Y355 PolarHBondContact O-N 2.72Å
356L95.3Very high93.9Very high0 Ų033.1 Ų33.10%016%0.159CC..EExtended strand (participates in β ladder)trans-123.7142.3173.6-66171.2000110.1V168 A173 L178 L182 L310 L315 I318 L324 C358V168-L356 PolarHBondContact N-O 2.94Å; V168-L356 PolarHBondContact O-N 2.91Å; A173-L356 HydrophobicContact CB-CD1 4.21Å; L178-L356 HydrophobicContact CD2-CB 4.48Å; L182-L356 HydrophobicContact CD1-CD2 4.08Å; L310-L356 HydrophobicContact CD1-CD1 3.81Å; L315-L356 HydrophobicContact CD2-CD1 3.91Å; I318-L356 HydrophobicContact CD1-CD1 4.38Å; I318-L356 HydrophobicContact CG2-CD1 4.12Å; I318-L356 HydrophobicContact CG2-CD2 3.65Å; I318-L356 HydrophobicContact CG2-CG 4.5Å; L324-L356 HydrophobicContact CD2-CD1 4.21Å; L324-L356 HydrophobicContact CD2-CD2 3.79Å; L324-L356 HydrophobicContact CD2-CG 3.86Å; L356-C358 PolarHBondContact O-N 3.06Å; L356-C358 VanDerWaalsContact O-N 3.17Å
357P94.4Very high94.1Very high1 Ų132.9 Ų32.91%0.00616%0.157CC..EExtended strand (participates in β ladder)trans-77.798.417330.6-30.4000109.5I165 G179 R180 L182 V346 L350I165-P357 HydrophobicContact CG2-CB 3.83Å; G179-P357 PolarHBondContact N-O 3.37Å; R180-P357 HydrophobicContact CB-CG 4.43Å; L182-P357 HydrophobicContact CD2-CG 3.87Å; V346-P357 HydrophobicContact CG1-CB 4.22Å; L350-P357 HydrophobicContact CD1-CB 4.31Å; L350-P357 HydrophobicContact CD1-CG 4.35Å
358C95.6Very high94.3Very high0 Ų031.3 Ų31.30%015%0.149CC..EExtended strand (participates in β ladder)trans-101158.6178.7-63.80000111.2I165 E166 V168 R176 V177 L356 E360I165-C358 CarbonylContact C-O 3.14Å; I165-C358 WeakPolarHBondContact CA-O 3.15Å; E166-C358 PolarHBondContact N-O 2.8Å; E166-C358 PolarHBondContact O-N 2.74Å; V168-C358 HydrophobicContact CB-CB 4.26Å; V168-C358 HydrophobicContact CG2-CB 3.6Å; R176-C358 HydrophobicContact CB-CB 4.26Å; V177-C358 CarbonylContact O-C 3.57Å; V177-C358 WeakPolarHBondContact O-CA 3.47Å; V177-C358 VanDerWaalsContact O-CB 3.24Å; V177-C358 WeakPolarHBondContact O-CB 3.23Å; L356-C358 PolarHBondContact O-N 3.06Å; L356-C358 VanDerWaalsContact O-N 3.17Å; C358-E360 PolarHBondContact O-N 2.79Å
359L94.4Very high94.3Very high7 Ų727 Ų274%0.03713%0.126CC..EExtended strand (participates in β ladder)trans-59.9135.3166.2-66.3176.3000109.7R176 V177 Q361 L524R176-L359 PolarHBondContact NH2-O 3.41Å; V177-L359 HydrophobicContact CB-CD1 3.96Å; V177-L359 HydrophobicContact CB-CG 4.37Å; V177-L359 HydrophobicContact CG1-CD1 3.64Å; V177-L359 HydrophobicContact CG1-CG 4.25Å; V177-L359 PolarHBondContact O-N 2.99Å; L359-Q361 PolarHBondContact O-N 3.14Å; L359-L524 HydrophobicContact CD1-CB 4.43Å; L359-L524 HydrophobicContact CD1-CD1 3.8Å; L359-L524 HydrophobicContact CD1-CG 3.75Å; L359-L524 HydrophobicContact CD2-CD1 4.09Å; L359-L524 HydrophobicContact CG-CD1 4.48Å
360E93.8Very high94.1Very high61 Ų6121.5 Ų21.529%0.28511%0.106SC..PPolyproline II helixtrans-59.9131.8170-171.3-172.617500109M163 G164 E166 C358M163-E360 HydrophobicContact CE-CB 4.34Å; M163-E360 WeakPolarHBondContact CE-O 3.3Å; G164-E360 WeakPolarHBondContact O-CB 3.45Å; G164-E360 PolarHBondContact O-N 3.25Å; E166-E360 HydrophobicContact CG-CB 4.48Å; E166-E360 WeakPolarHBondContact OE1-CA 3.43Å; C358-E360 PolarHBondContact O-N 2.79Å
361Q91.9Very high93.8Very high19 Ų1926.3 Ų26.39%0.08913%0.132CC..PPolyproline II helixtrans-77.9131.8173.7-69.9-162.8-24.700111.1E166 L359 R363 N401 N404E166-Q361 PolarHBondContact OE1-N 2.86Å; L359-Q361 PolarHBondContact O-N 3.14Å; Q361-R363 PolarHBondContact O-N 2.65Å; Q361-N401 PolarHBondContact NE2-O 3.5Å; Q361-N404 HydrophobicContact CB-CB 3.91Å; Q361-N404 PolarHBondContact O-ND2 3.36Å
362C91.7Very high93.4Very high11 Ų1127 Ų277%0.07413%0.133CC..PPolyproline II helixtrans-53136.9170.9-560000110.3M163 I364 D430 I431M163-C362 HydrophobicContact CE-CB 4.21Å; M163-C362 WeakPolarHBondContact CE-SG 3.35Å; M163-C362 PolarHBondContact SD-SG 2.98Å; C362-I364 HydrophobicContact CB-CG1 4.4Å; C362-I364 PolarHBondContact O-N 3.47Å; C362-D430 HydrophobicContact CB-CB 4.43Å; C362-I431 HydrophobicContact CB-CD1 4.04Å
363R95.2Very high93.2Very high82 Ų8222.7 Ų22.731%0.30912%0.115SC..PPolyproline II helixtrans-75.4118.4168.4-72.7174.8-81.3173-16.4108.9Q361 N404 L428 C429 D430 I431Q361-R363 PolarHBondContact O-N 2.65Å; R363-N404 WeakPolarHBondContact CA-O 3.49Å; R363-N404 WeakPolarHBondContact CG-ND2 3.46Å; R363-L428 WeakPolarHBondContact CD-O 3.4Å; R363-C429 HydrophobicContact CB-CB 4.46Å; R363-C429 WeakPolarHBondContact O-CB 3.03Å; R363-D430 PolarHBondContact N-OD2 3.27Å; R363-D430 IonicContact NE-OD2 3.67Å; R363-D430 PolarHBondContact O-N 3.17Å; R363-I431 PolarHBondContact O-N 3.25Å
364I97.8Very high92.9Very high1 Ų123.6 Ų23.61%0.00512%0.116CC..EExtended strand (participates in β ladder)trans-110.4107.8-175.9-53.4169.5000109.1C362 V366 L397 Y402 N404 V405 V406 I431 I433 L519C362-I364 HydrophobicContact CB-CG1 4.4Å; C362-I364 PolarHBondContact O-N 3.47Å; I364-V366 HydrophobicContact CG2-CG2 4.38Å; I364-L397 HydrophobicContact CB-CD1 4.34Å; I364-L397 HydrophobicContact CD1-CD1 4.31Å; I364-L397 HydrophobicContact CD1-CD2 3.88Å; I364-L397 HydrophobicContact CG2-CD1 3.68Å; I364-Y402 HydrophobicContact CD1-CG 4.46Å; I364-N404 PolarHBondContact N-O 3.14Å; I364-V405 CarbonylContact O-C 3.32Å; I364-V405 VanDerWaalsContact O-CA 3.32Å; I364-V405 WeakPolarHBondContact O-CA 3.43Å; I364-V406 PolarHBondContact O-N 2.51Å; I364-I431 CarbonylContact C-O 3.6Å; I364-I431 VanDerWaalsContact CA-O 3.32Å; I364-I431 WeakPolarHBondContact CA-O 3.32Å; I364-I431 HydrophobicContact CG1-CB 4.39Å; I364-I431 HydrophobicContact CG2-CG2 4.4Å; I364-I433 HydrophobicContact CG2-CD1 3.58Å; I364-I433 HydrophobicContact CG2-CG1 4.09Å; I364-L519 HydrophobicContact CD1-CD1 3.78Å; I364-L519 HydrophobicContact CD1-CD2 3.75Å; I364-L519 HydrophobicContact CD1-CG 4.45Å; I364-L519 HydrophobicContact CG1-CD2 4.39Å
365G97.4Very high92.4Very high0 Ų025.9 Ų25.90%013%0.126CC..EExtended strand (participates in β ladder)trans-82.3131.3174.100000110.8V406 I431 I433G365-V406 CarbonylContact C-O 3.54Å; G365-V406 WeakPolarHBondContact CA-O 3.33Å; G365-I431 PolarHBondContact N-O 3.47Å; G365-I433 PolarHBondContact O-N 2.83Å
366V97.9Very high91.4Very high0 Ų027 Ų270%014%0.14CC..EExtended strand (participates in β ladder)trans-122.4123.7176.4-1740000109.5I364 R390 L393 I394 L397 V405 V406 C408 I433I364-V366 HydrophobicContact CG2-CG2 4.38Å; V366-R390 HydrophobicContact CG1-CB 4.21Å; V366-R390 HydrophobicContact CG1-CG 3.92Å; V366-L393 HydrophobicContact CG1-CB 3.95Å; V366-L393 HydrophobicContact CG1-CD1 3.82Å; V366-I394 HydrophobicContact CB-CG1 4.12Å; V366-I394 HydrophobicContact CG1-CG1 4.34Å; V366-I394 HydrophobicContact CG2-CG1 4.15Å; V366-L397 HydrophobicContact CG2-CD1 3.98Å; V366-V405 HydrophobicContact CG2-CG1 3.8Å; V366-V406 PolarHBondContact N-O 3.06Å; V366-C408 WeakPolarHBondContact O-CB 3.45Å; V366-C408 PolarHBondContact O-N 3.49Å; V366-I433 WeakPolarHBondContact CA-O 3.37Å; V366-I433 HydrophobicContact CG2-CB 4.5Å; V366-I433 HydrophobicContact CG2-CD1 4.48Å
367L95.4Very high90.4Very high1 Ų132.9 Ų32.91%0.00518%0.175CC..EExtended strand (participates in β ladder)trans-135154.717263.591.9000112.3T369 C408 G409 L411 L422 A425 L432 I433 T434 T435L367-T369 HydrophobicContact CD1-CG2 3.62Å; L367-C408 HydrophobicContact CB-CB 3.8Å; L367-C408 HydrophobicContact CD2-CB 4.17Å; L367-G409 VanDerWaalsContact CA-O 3.3Å; L367-G409 WeakPolarHBondContact CA-O 3.35Å; L367-G409 WeakPolarHBondContact CB-O 3.41Å; L367-L411 HydrophobicContact CD1-CD1 4.03Å; L367-L411 HydrophobicContact CD1-CG 4.39Å; L367-L411 HydrophobicContact CD2-CD1 4.02Å; L367-L422 HydrophobicContact CD2-CD2 4.23Å; L367-A425 HydrophobicContact CD2-CB 4.07Å; L367-L432 HydrophobicContact CD2-CD1 3.88Å; L367-L432 HydrophobicContact CG-CD1 4.47Å; L367-I433 PolarHBondContact N-O 3.45Å; L367-T434 HydrophobicContact CD1-CG2 3.69Å; L367-T434 HydrophobicContact CD2-CG2 4.22Å; L367-T434 HydrophobicContact CG-CG2 3.88Å; L367-T434 CarbonylContact O-C 3.47Å; L367-T434 VanDerWaalsContact O-CA 3.32Å; L367-T434 WeakPolarHBondContact O-CA 2.98Å; L367-T435 PolarHBondContact O-N 3.04Å
368S94.5Very high89.2Confident1 Ų135.2 Ų35.21%0.00719%0.19CC..EExtended strand (participates in β ladder)trans-107.8151.3168.7-68.50000109.9D387 G409 I410 L411 T435S368-D387 WeakPolarHBondContact CB-OD2 3.32Å; S368-D387 VanDerWaalsContact OG-CG 3.26Å; S368-D387 PolarHBondContact OG-OD1 3.05Å; S368-D387 PolarHBondContact OG-OD2 2.86Å; S368-D387 VanDerWaalsContact OG-OD2 3.08Å; S368-G409 PolarHBondContact N-O 3.28Å; S368-I410 CarbonylContact O-C 3.53Å; S368-I410 WeakPolarHBondContact O-CA 3.4Å; S368-L411 PolarHBondContact O-N 2.81Å; S368-T435 CarbonylContact C-O 3.57Å; S368-T435 WeakPolarHBondContact CA-O 3.34Å; S368-T435 PolarHBondContact OG-OG1 2.96Å
369T91.8Very high87.7Confident4 Ų441 Ų413%0.02523%0.229CC..EExtended strand (participates in β ladder)trans-123.6148.7170.185.10000110.1L367 L411 D413 L418 T435 G436 G437 V446L367-T369 HydrophobicContact CD1-CG2 3.62Å; T369-L411 VanDerWaalsContact CA-O 3.23Å; T369-L411 WeakPolarHBondContact CA-O 3.31Å; T369-L411 HydrophobicContact CG2-CB 4.4Å; T369-D413 WeakPolarHBondContact CB-OD1 3.44Å; T369-D413 PolarHBondContact OG1-OD1 3.32Å; T369-L418 HydrophobicContact CG2-CD2 3.83Å; T369-T435 PolarHBondContact N-O 3.41Å; T369-G436 VanDerWaalsContact OG1-C 3.27Å; T369-G437 PolarHBondContact OG1-N 3.45Å; T369-V446 HydrophobicContact CG2-CG2 3.87Å
370G88.7Confident86.1Confident2 Ų246.5 Ų46.52%0.02126%0.255CS..  trans152.5129.817700000111.8E372 V373 L411 D413G370-E372 VanDerWaalsContact CA-OE2 3.31Å; G370-E372 WeakPolarHBondContact CA-OE2 3.5Å; G370-E372 PolarHBondContact O-N 3.31Å; G370-V373 PolarHBondContact O-N 3.37Å; G370-L411 PolarHBondContact N-O 3.07Å; G370-L411 VanDerWaalsContact N-O 3.08Å; G370-D413 VanDerWaalsContact CA-OD2 3.3Å; G370-D413 WeakPolarHBondContact CA-OD2 3.41Å; G370-D413 PolarHBondContact N-OD1 3.44Å
371N86Confident83.9Confident101 Ų10148.1 Ų48.154%0.5428%0.279SS..THydrogen-bonded Turntrans-68.4-20.2171.2-68.3-28.9000112.3T412 D413N371-T412 WeakPolarHBondContact OD1-CB 3.09Å; N371-D413 PolarHBondContact N-OD2 3.37Å; N371-D413 PolarHBondContact OD1-N 3.4Å
372E84.5Confident82.5Confident90 Ų9055.5 Ų55.542%0.42131%0.311SS..THydrogen-bonded Turntrans-86.1-10.2176.379.1-79.1-16400113.9G370 L384 V385G370-E372 VanDerWaalsContact CA-OE2 3.31Å; G370-E372 WeakPolarHBondContact CA-OE2 3.5Å; G370-E372 PolarHBondContact O-N 3.31Å; E372-L384 HydrophobicContact CB-CD2 4.49Å; E372-L384 CarbonylContact O-C 3.54Å; E372-L384 VanDerWaalsContact O-CA 3.27Å; E372-L384 WeakPolarHBondContact O-CA 3.34Å; E372-L384 WeakPolarHBondContact O-CB 3.29Å; E372-V385 HydrophobicContact CB-CG2 4.5Å; E372-V385 HydrophobicContact CG-CG2 3.64Å; E372-V385 PolarHBondContact O-N 2.95Å
373V86.9Confident81.4Confident24 Ų2461.2 Ų61.215%0.14535%0.348CS..EExtended strand (participates in β ladder)trans-90.8122.4-166.3-179.70000111.1G370 V385 D387 I410G370-V373 PolarHBondContact O-N 3.37Å; V373-V385 WeakPolarHBondContact CA-O 3.12Å; V373-D387 HydrophobicContact CG1-CB 3.6Å; V373-I410 HydrophobicContact CB-CG2 4.09Å; V373-I410 HydrophobicContact CG1-CD1 4.01Å; V373-I410 HydrophobicContact CG1-CG1 4.2Å; V373-I410 HydrophobicContact CG1-CG2 3.96Å
374L86.7Confident80.8Confident31 Ų3160.3 Ų60.316%0.16235%0.349CS..EExtended strand (participates in β ladder)trans-105.2150.4174.1-74.2174.6000111.9V378 L384 V385 R386 D387L374-V378 HydrophobicContact CD2-CG1 4.42Å; L374-L384 HydrophobicContact CD1-CB 3.48Å; L374-L384 VanDerWaalsContact CD1-CB 3.48Å; L374-L384 HydrophobicContact CD1-CD1 3.64Å; L374-L384 HydrophobicContact CD1-CG 4.19Å; L374-L384 HydrophobicContact CD2-CD1 3.79Å; L374-L384 HydrophobicContact CG-CB 3.72Å; L374-L384 HydrophobicContact CG-CD1 3.73Å; L374-L384 HydrophobicContact CG-CG 4.3Å; L374-V385 PolarHBondContact N-O 2.9Å; L374-R386 WeakPolarHBondContact O-CA 3.48Å; L374-D387 WeakPolarHBondContact O-CB 3.41Å; L374-D387 PolarHBondContact O-N 3.31Å
375D84Confident80.2Confident60 Ų6064.2 Ų64.232%0.32137%0.373SS..  trans-68.7155.1170.6-152.9-10.3000111.6V377 V378 R390 I410D375-V377 PolarHBondContact O-N 2.98Å; D375-V378 HydrophobicContact CB-CG2 4.03Å; D375-V378 PolarHBondContact O-N 2.87Å; D375-R390 IonicContact OD1-NH2 3.72Å; D375-R390 PolarHBondContact OD1-NH2 3.37Å; D375-I410 HydrophobicContact CB-CD1 3.97Å
376C74.9Confident79.9Confident71 Ų7171.6 Ų71.648%0.4840%0.4SS..THydrogen-bonded Turntrans-64.9-25.5-169.861.60000113.7
377V74.1Confident79.5Confident124 Ų12472 Ų7275%0.75240%0.403SS*.THydrogen-bonded Turntrans-93.30-176.8-66.10000114.4D375D375-V377 PolarHBondContact O-N 2.98Å
378V71.1Confident79.4Confident50 Ų5074 Ų7430%0.30342%0.417SS..  trans-84129.3-174.5-1750000111.4L374 D375 E380L374-V378 HydrophobicContact CD2-CG1 4.42Å; D375-V378 HydrophobicContact CB-CG2 4.03Å; D375-V378 PolarHBondContact O-N 2.87Å; V378-E380 HydrophobicContact CG1-CB 4.26Å; V378-E380 HydrophobicContact CG1-CG 4Å; V378-E380 PolarHBondContact O-N 3.19Å
379S62.5Low79.5Confident120 Ų12074.4 Ų74.484%0.83942%0.419SS*.  trans-95.670.2176.6175.60000110.8
380E60.3Low79.7Confident124 Ų12474.8 Ų74.858%0.57942%0.42SS*.  trans-125.5143.8172.2-73.9-170.1173.800112.2V378V378-E380 HydrophobicContact CG1-CB 4.26Å; V378-E380 HydrophobicContact CG1-CG 4Å; V378-E380 PolarHBondContact O-N 3.19Å
381A49.6Very low79.9Confident95 Ų9576.7 Ų76.779%0.78543%0.432SS*.  trans-116.5104175.100000109.2
382K61.5Low80.4Confident174 Ų17473.6 Ų73.676%0.75742%0.416SS*.SBendtrans-171.3172.1170-102.7159.7-164.6-173.70107.4L384K382-L384 PolarHBondContact O-N 2.97Å
383P68.4Low81Confident130 Ų13069.4 Ų69.484%0.84440%0.397SS*.SBendtrans-76.462.3-159.234.7-37.5000113
384L82.1Confident81.5Confident64 Ų6468.8 Ų68.834%0.33539%0.392SS..  trans-120153.4-177.5-59.9174.4000107.8E372 L374 K382E372-L384 HydrophobicContact CB-CD2 4.49Å; E372-L384 CarbonylContact O-C 3.54Å; E372-L384 VanDerWaalsContact O-CA 3.27Å; E372-L384 WeakPolarHBondContact O-CA 3.34Å; E372-L384 WeakPolarHBondContact O-CB 3.29Å; L374-L384 HydrophobicContact CD1-CB 3.48Å; L374-L384 VanDerWaalsContact CD1-CB 3.48Å; L374-L384 HydrophobicContact CD1-CD1 3.64Å; L374-L384 HydrophobicContact CD1-CG 4.19Å; L374-L384 HydrophobicContact CD2-CD1 3.79Å; L374-L384 HydrophobicContact CG-CB 3.72Å; L374-L384 HydrophobicContact CG-CD1 3.73Å; L374-L384 HydrophobicContact CG-CG 4.3Å; K382-L384 PolarHBondContact O-N 2.97Å
385V86.6Confident82Confident83 Ų8371.6 Ų71.650%0.50341%0.408SS..EExtended strand (participates in β ladder)trans-115.2143.5178.7-65.90000109.8E372 V373 L374E372-V385 HydrophobicContact CB-CG2 4.5Å; E372-V385 HydrophobicContact CG-CG2 3.64Å; E372-V385 PolarHBondContact O-N 2.95Å; V373-V385 WeakPolarHBondContact CA-O 3.12Å; L374-V385 PolarHBondContact N-O 2.9Å
386R89.6Confident82.5Confident154 Ų15469.3 Ų69.358%0.58140%0.395SS*.EExtended strand (participates in β ladder)trans-73.9138.3174.8-67.4-173.6-179.183.44.7110.2L374 S388L374-R386 WeakPolarHBondContact O-CA 3.48Å; R386-S388 PolarHBondContact O-N 3.36Å
387D91.5Very high83.6Confident10 Ų1066.1 Ų66.15%0.05337%0.373CS..  trans-61.4108.4172.1-172.32.4000110.1S368 V373 L374 N389 R390 I410S368-D387 WeakPolarHBondContact CB-OD2 3.32Å; S368-D387 VanDerWaalsContact OG-CG 3.26Å; S368-D387 PolarHBondContact OG-OD1 3.05Å; S368-D387 PolarHBondContact OG-OD2 2.86Å; S368-D387 VanDerWaalsContact OG-OD2 3.08Å; V373-D387 HydrophobicContact CG1-CB 3.6Å; L374-D387 WeakPolarHBondContact O-CB 3.41Å; L374-D387 PolarHBondContact O-N 3.31Å; D387-N389 PolarHBondContact OD1-N 3.02Å; D387-R390 PolarHBondContact OD1-N 3.01Å; D387-R390 VanDerWaalsContact OD2-CB 3.32Å; D387-R390 WeakPolarHBondContact OD2-CB 3.46Å; D387-R390 IonicContact OD2-CZ 2.95Å; D387-R390 IonicContact OD2-NE 2.85Å; D387-R390 PolarHBondContact OD2-NE 3.38Å; D387-R390 IonicContact OD2-NH2 2.72Å; D387-R390 PolarHBondContact OD2-NH2 2.95Å; D387-R390 VanDerWaalsContact OD2-NH2 3.08Å; D387-I410 HydrophobicContact CB-CD1 4.03Å; D387-I410 HydrophobicContact CB-CG1 4.48Å
388S93.1Very high84.6Confident42 Ų4265.6 Ų65.629%0.29436%0.358SS..  trans-103.6-25.2174.553.80000112.1R386 V392R386-S388 PolarHBondContact O-N 3.36Å; S388-V392 WeakPolarHBondContact O-CB 3.33Å; S388-V392 WeakPolarHBondContact O-CG2 3.16Å; S388-V392 PolarHBondContact O-N 3.13Å; S388-V392 VanDerWaalsContact O-N 3.13Å
389N95.6Very high85.7Confident10 Ų1068.2 Ų68.25%0.05337%0.365CS..Hα-helixtrans-70.5-47-173-66.8-11.6000111.8D387 V392 L393 T435 G502 P504D387-N389 PolarHBondContact OD1-N 3.02Å; N389-V392 WeakPolarHBondContact O-CB 3.47Å; N389-V392 PolarHBondContact O-N 2.98Å; N389-L393 WeakPolarHBondContact O-CB 3.47Å; N389-L393 WeakPolarHBondContact O-CG 3.43Å; N389-L393 PolarHBondContact O-N 3.16Å; N389-T435 HydrophobicContact CB-CG2 3.93Å; N389-T435 VanDerWaalsContact CB-OG1 3.26Å; N389-T435 WeakPolarHBondContact CB-OG1 3.24Å; N389-T435 PolarHBondContact ND2-OG1 2.74Å; N389-T435 VanDerWaalsContact ND2-OG1 3.09Å; N389-G502 PolarHBondContact ND2-O 3.45Å; N389-P504 WeakPolarHBondContact OD1-CA 3.22Å; N389-P504 WeakPolarHBondContact OD1-CB 3.47Å
390R95.4Very high87.3Confident12 Ų1264 Ų645%0.04533%0.332CS..Hα-helixtrans-63.9-47.7-177.7172.1173.659.390.75.8111.9V366 D375 D387 V392 L393 I394 D407V366-R390 HydrophobicContact CG1-CB 4.21Å; V366-R390 HydrophobicContact CG1-CG 3.92Å; D375-R390 IonicContact OD1-NH2 3.72Å; D375-R390 PolarHBondContact OD1-NH2 3.37Å; D387-R390 PolarHBondContact OD1-N 3.01Å; D387-R390 VanDerWaalsContact OD2-CB 3.32Å; D387-R390 WeakPolarHBondContact OD2-CB 3.46Å; D387-R390 IonicContact OD2-CZ 2.95Å; D387-R390 IonicContact OD2-NE 2.85Å; D387-R390 PolarHBondContact OD2-NE 3.38Å; D387-R390 IonicContact OD2-NH2 2.72Å; D387-R390 PolarHBondContact OD2-NH2 2.95Å; D387-R390 VanDerWaalsContact OD2-NH2 3.08Å; R390-V392 VanDerWaalsContact C-N 3.33Å; R390-V392 PolarHBondContact O-N 3.43Å; R390-L393 PolarHBondContact O-N 2.65Å; R390-I394 HydrophobicContact CG-CD1 3.71Å; R390-I394 HydrophobicContact CG-CG1 4.42Å; R390-I394 WeakPolarHBondContact O-CB 3.33Å; R390-I394 VanDerWaalsContact O-CG1 3.27Å; R390-I394 WeakPolarHBondContact O-CG1 3.35Å; R390-I394 PolarHBondContact O-N 3.05Å; R390-D407 VanDerWaalsContact CD-OD1 3.31Å; R390-D407 WeakPolarHBondContact CD-OD1 3.23Å; R390-D407 IonicContact CZ-OD1 2.61Å; R390-D407 IonicContact CZ-OD2 3.73Å; R390-D407 IonicContact NE-OD1 2.81Å; R390-D407 IonicContact NH1-OD1 2.78Å; R390-D407 PolarHBondContact NH1-OD1 3.41Å; R390-D407 IonicContact NH1-OD2 2.69Å; R390-D407 PolarHBondContact NH1-OD2 2.91Å
391P94.4Very high88.9Confident42 Ų4260.1 Ų60.127%0.27332%0.316SS..Hα-helixtrans-57.7-40.5170.8-26.434.6000114N395P391-N395 WeakPolarHBondContact O-CB 3.5Å; P391-N395 PolarHBondContact O-N 3.15Å; P391-N395 VanDerWaalsContact O-N 3.12Å; P391-N395 PolarHBondContact O-ND2 2.72Å
392V95.4Very high91.1Very high35 Ų3556.1 Ų56.121%0.21228%0.28CS..Hα-helixtrans-61.7-48.9176.3164.30000111S388 N389 R390 N395 L396 Y508 L585S388-V392 WeakPolarHBondContact O-CB 3.33Å; S388-V392 WeakPolarHBondContact O-CG2 3.16Å; S388-V392 PolarHBondContact O-N 3.13Å; S388-V392 VanDerWaalsContact O-N 3.13Å; N389-V392 WeakPolarHBondContact O-CB 3.47Å; N389-V392 PolarHBondContact O-N 2.98Å; R390-V392 VanDerWaalsContact C-N 3.33Å; R390-V392 PolarHBondContact O-N 3.43Å; V392-N395 PolarHBondContact O-N 2.78Å; V392-L396 WeakPolarHBondContact O-CB 3.32Å; V392-L396 PolarHBondContact O-N 3.22Å; V392-Y508 HydrophobicContact CG1-CD2 3.78Å; V392-L585 HydrophobicContact CG2-CD1 4.48Å; V392-L585 HydrophobicContact CG2-CD2 4.01Å
393L97.8Very high92.7Very high2 Ų253 Ų531%0.0127%0.267CS..Hα-helixtrans-63.9-47.3-179.6-74.2174.5000112.3V366 N389 R390 N395 L396 L397 I433 T435 L500 A511V366-L393 HydrophobicContact CG1-CB 3.95Å; V366-L393 HydrophobicContact CG1-CD1 3.82Å; N389-L393 WeakPolarHBondContact O-CB 3.47Å; N389-L393 WeakPolarHBondContact O-CG 3.43Å; N389-L393 PolarHBondContact O-N 3.16Å; R390-L393 PolarHBondContact O-N 2.65Å; L393-N395 VanDerWaalsContact C-N 3.32Å; L393-N395 PolarHBondContact O-N 3.18Å; L393-L396 PolarHBondContact O-N 3.05Å; L393-L397 WeakPolarHBondContact O-CB 3.5Å; L393-L397 VanDerWaalsContact O-CG 3.24Å; L393-L397 WeakPolarHBondContact O-CG 3.31Å; L393-L397 PolarHBondContact O-N 3.45Å; L393-I433 HydrophobicContact CD1-CG2 3.69Å; L393-T435 HydrophobicContact CD1-CG2 3.32Å; L393-L500 HydrophobicContact CD1-CD1 4.38Å; L393-L500 HydrophobicContact CD2-CD1 4.01Å; L393-A511 HydrophobicContact CD2-CB 3.68Å
394I97.1Very high93.9Very high11 Ų1149.5 Ų49.56%0.05624%0.241CC..Hα-helixtrans-59-46.1179.8-69.1169.7000110.4V366 R390 R398 V405 D407V366-I394 HydrophobicContact CB-CG1 4.12Å; V366-I394 HydrophobicContact CG1-CG1 4.34Å; V366-I394 HydrophobicContact CG2-CG1 4.15Å; R390-I394 HydrophobicContact CG-CD1 3.71Å; R390-I394 HydrophobicContact CG-CG1 4.42Å; R390-I394 WeakPolarHBondContact O-CB 3.33Å; R390-I394 VanDerWaalsContact O-CG1 3.27Å; R390-I394 WeakPolarHBondContact O-CG1 3.35Å; R390-I394 PolarHBondContact O-N 3.05Å; I394-R398 VanDerWaalsContact CG2-CZ 3.49Å; I394-R398 VanDerWaalsContact O-CG 3.32Å; I394-R398 WeakPolarHBondContact O-CG 3.49Å; I394-R398 PolarHBondContact O-N 2.96Å; I394-R398 VanDerWaalsContact O-N 3.1Å; I394-V405 HydrophobicContact CB-CG1 4.39Å; I394-V405 HydrophobicContact CG1-CG1 3.89Å; I394-V405 HydrophobicContact CG2-CG1 4.28Å; I394-D407 HydrophobicContact CD1-CB 4.02Å; I394-D407 WeakPolarHBondContact CD1-OD2 3.42Å
395N96.2Very high94.6Very high91 Ų9147.4 Ų47.449%0.48723%0.231SC..Hα-helixtrans-76.3-29.9-178.9-68.6-61.1000112.6P391 V392 L393 R398 K399P391-N395 WeakPolarHBondContact O-CB 3.5Å; P391-N395 PolarHBondContact O-N 3.15Å; P391-N395 VanDerWaalsContact O-N 3.12Å; P391-N395 PolarHBondContact O-ND2 2.72Å; V392-N395 PolarHBondContact O-N 2.78Å; L393-N395 VanDerWaalsContact C-N 3.32Å; L393-N395 PolarHBondContact O-N 3.18Å; N395-R398 PolarHBondContact O-N 2.79Å; N395-K399 VanDerWaalsContact O-CB 3.29Å; N395-K399 WeakPolarHBondContact O-CB 3.26Å; N395-K399 PolarHBondContact O-N 3.39Å
396L96.3Very high94.9Very high11 Ų1145.3 Ų45.36%0.05822%0.218CC..Hα-helixtrans-63.3-47171.1179.261.9000111V392 L393 R398 K399 H400 Y508 A511 H512 L516V392-L396 WeakPolarHBondContact O-CB 3.32Å; V392-L396 PolarHBondContact O-N 3.22Å; L393-L396 PolarHBondContact O-N 3.05Å; L396-R398 VanDerWaalsContact C-N 3.35Å; L396-R398 PolarHBondContact O-N 3.39Å; L396-K399 WeakPolarHBondContact O-CB 3.48Å; L396-K399 PolarHBondContact O-N 2.99Å; L396-H400 PolarHBondContact O-CD2 3.23Å; L396-H400 PolarHBondContact O-N 2.91Å; L396-H400 VanDerWaalsContact O-N 3.12Å; L396-Y508 HydrophobicContact CD1-CE2 4.43Å; L396-Y508 HydrophobicContact CD2-CD2 4.4Å; L396-Y508 HydrophobicContact CD2-CE2 4.44Å; L396-A511 HydrophobicContact CD2-CB 3.79Å; L396-H512 VanDerWaalsContact CD1-CE1 3.46Å; L396-H512 WeakPolarHBondContact CD1-CE1 3.34Å; L396-L516 HydrophobicContact CD1-CD1 4.26Å; L396-L516 HydrophobicContact CD2-CD1 4.2Å; L396-L516 HydrophobicContact CG-CD1 4.15Å
397L97.6Very high95.2Very high4 Ų441.9 Ų41.92%0.02121%0.212CC..Hα-helixtrans-57.8-47.7175.6-71.3168.3000111.3I364 V366 L393 K399 H400 N401 Y402 V405 I433 V515 L516 L519I364-L397 HydrophobicContact CB-CD1 4.34Å; I364-L397 HydrophobicContact CD1-CD1 4.31Å; I364-L397 HydrophobicContact CD1-CD2 3.88Å; I364-L397 HydrophobicContact CG2-CD1 3.68Å; V366-L397 HydrophobicContact CG2-CD1 3.98Å; L393-L397 WeakPolarHBondContact O-CB 3.5Å; L393-L397 VanDerWaalsContact O-CG 3.24Å; L393-L397 WeakPolarHBondContact O-CG 3.31Å; L393-L397 PolarHBondContact O-N 3.45Å; L397-K399 VanDerWaalsContact C-N 3.35Å; L397-K399 PolarHBondContact O-N 3.09Å; L397-H400 CarbonylContact O-C 3.24Å; L397-H400 PolarHBondContact O-N 2.87Å; L397-H400 VanDerWaalsContact O-N 3.11Å; L397-N401 PolarHBondContact O-N 3.2Å; L397-Y402 CarbonylContact C-O 3.38Å; L397-Y402 HydrophobicContact CD2-CD2 4.39Å; L397-Y402 WeakPolarHBondContact O-CB 3.42Å; L397-Y402 PolarHBondContact O-N 3.27Å; L397-V405 HydrophobicContact CB-CG2 3.86Å; L397-V405 HydrophobicContact CD1-CG1 3.98Å; L397-V405 HydrophobicContact CD1-CG2 3.89Å; L397-I433 HydrophobicContact CD1-CD1 4.14Å; L397-V515 HydrophobicContact CD2-CG1 4.4Å; L397-L516 HydrophobicContact CD2-CD2 4.24Å; L397-L519 HydrophobicContact CD2-CD1 3.57Å
398R95.6Very high95.3Very high114 Ų11443 Ų4343%0.4322%0.219SC..Hα-helixtrans-61.1-41.1176.5-72.2171.9178.3165.5-0.1112.5I394 N395 L396 H400 N401 Y402 F403I394-R398 VanDerWaalsContact CG2-CZ 3.49Å; I394-R398 VanDerWaalsContact O-CG 3.32Å; I394-R398 WeakPolarHBondContact O-CG 3.49Å; I394-R398 PolarHBondContact O-N 2.96Å; I394-R398 VanDerWaalsContact O-N 3.1Å; N395-R398 PolarHBondContact O-N 2.79Å; L396-R398 VanDerWaalsContact C-N 3.35Å; L396-R398 PolarHBondContact O-N 3.39Å; R398-H400 PolarHBondContact O-N 3.46Å; R398-N401 WeakPolarHBondContact O-CA 3.36Å; R398-N401 PolarHBondContact O-N 2.85Å; R398-Y402 WeakPolarHBondContact CA-O 3.36Å; R398-Y402 PolarHBondContact N-O 3.4Å; R398-F403 HydrophobicContact CG-CD1 4.38Å
399K94.3Very high95.2Very high105 Ų10542 Ų4246%0.45722%0.216SC..Hα-helixtrans-58.5-34.6175.2-179.8178.7-179.3172.50112.2N395 L396 L397 N401 D620N395-K399 VanDerWaalsContact O-CB 3.29Å; N395-K399 WeakPolarHBondContact O-CB 3.26Å; N395-K399 PolarHBondContact O-N 3.39Å; L396-K399 WeakPolarHBondContact O-CB 3.48Å; L396-K399 PolarHBondContact O-N 2.99Å; L397-K399 VanDerWaalsContact C-N 3.35Å; L397-K399 PolarHBondContact O-N 3.09Å; K399-N401 PolarHBondContact O-N 3.1Å; K399-D620 WeakPolarHBondContact CE-OD1 3.38Å; K399-D620 IonicContact NZ-OD1 2.89Å; K399-D620 PolarHBondContact NZ-OD1 3.04Å; K399-D620 IonicContact NZ-OD2 2.77Å; K399-D620 PolarHBondContact NZ-OD2 3.35Å
400H95Very high95Very high31 Ų3143.9 Ų43.914%0.14423%0.225CC..THydrogen-bonded Turntrans-86.112174.1-70.1-74.8000114.2R309 L396 L397 R398 Y402 L516 F532R309-H400 PolarHBondContact NH2-O 3.14Å; L396-H400 PolarHBondContact O-CD2 3.23Å; L396-H400 PolarHBondContact O-N 2.91Å; L396-H400 VanDerWaalsContact O-N 3.12Å; L397-H400 CarbonylContact O-C 3.24Å; L397-H400 PolarHBondContact O-N 2.87Å; L397-H400 VanDerWaalsContact O-N 3.11Å; R398-H400 PolarHBondContact O-N 3.46Å; H400-Y402 HydrophobicContact CB-CD2 3.81Å; H400-Y402 HydrophobicContact CB-CE2 3.7Å; H400-L516 HydrophobicContact CB-CD2 4Å; H400-L516 WeakPolarHBondContact CD2-CD1 3.39Å; H400-L516 WeakPolarHBondContact NE2-CD1 3.42Å; H400-F532 AromaticContact CE1-CE1 3.62Å; H400-F532 AromaticContact CE1-CZ 3.54Å
401N95Very high94.8Very high43 Ų4344 Ų4423%0.2323%0.227CC..THydrogen-bonded Turntrans72.722.6179.3-49.6-83.3000115.1R309 Q361 L397 R398 K399 F403R309-N401 PolarHBondContact NH1-ND2 3.44Å; Q361-N401 PolarHBondContact NE2-O 3.5Å; L397-N401 PolarHBondContact O-N 3.2Å; R398-N401 WeakPolarHBondContact O-CA 3.36Å; R398-N401 PolarHBondContact O-N 2.85Å; K399-N401 PolarHBondContact O-N 3.1Å; N401-F403 HydrophobicContact CB-CE2 3.97Å; N401-F403 HydrophobicContact CB-CZ 4.17Å; N401-F403 WeakPolarHBondContact O-CD2 3.36Å; N401-F403 WeakPolarHBondContact O-CE2 3.24Å
402Y95.9Very high94.6Very high11 Ų1144.8 Ų44.84%0.04323%0.231CC..  trans-95.4102.7170.3-54-71.1000109.2I364 L397 R398 H400 V405 L516 L519 R520 D523I364-Y402 HydrophobicContact CD1-CG 4.46Å; L397-Y402 CarbonylContact C-O 3.38Å; L397-Y402 HydrophobicContact CD2-CD2 4.39Å; L397-Y402 WeakPolarHBondContact O-CB 3.42Å; L397-Y402 PolarHBondContact O-N 3.27Å; R398-Y402 WeakPolarHBondContact CA-O 3.36Å; R398-Y402 PolarHBondContact N-O 3.4Å; H400-Y402 HydrophobicContact CB-CD2 3.81Å; H400-Y402 HydrophobicContact CB-CE2 3.7Å; Y402-V405 WeakPolarHBondContact O-CG2 3.47Å; Y402-L516 HydrophobicContact CD2-CD2 4.3Å; Y402-L516 HydrophobicContact CE2-CD2 4.03Å; Y402-L519 HydrophobicContact CD1-CB 4.45Å; Y402-L519 HydrophobicContact CD1-CD1 4.37Å; Y402-L519 HydrophobicContact CD2-CD1 3.75Å; Y402-L519 HydrophobicContact CE1-CB 3.73Å; Y402-L519 HydrophobicContact CE1-CD1 4.4Å; Y402-L519 HydrophobicContact CE1-CG 4.47Å; Y402-L519 HydrophobicContact CE2-CB 3.8Å; Y402-L519 HydrophobicContact CE2-CD1 3.74Å; Y402-L519 HydrophobicContact CE2-CG 4.41Å; Y402-L519 HydrophobicContact CG-CD1 4.07Å; Y402-L519 VanDerWaalsContact OH-C 3.3Å; Y402-L519 VanDerWaalsContact OH-CB 3.29Å; Y402-L519 WeakPolarHBondContact OH-CB 3.44Å; Y402-R520 PolarHBondContact OH-N 2.78Å; Y402-D523 PolarHBondContact OH-OD2 3.39Å
403F93.4Very high94.1Very high107 Ų10745 Ų4547%0.46923%0.231SC..  trans-98.4-21.5-172.6-57.8-71.1000113R398 N401 V405R398-F403 HydrophobicContact CG-CD1 4.38Å; N401-F403 HydrophobicContact CB-CE2 3.97Å; N401-F403 HydrophobicContact CB-CZ 4.17Å; N401-F403 WeakPolarHBondContact O-CD2 3.36Å; N401-F403 WeakPolarHBondContact O-CE2 3.24Å; F403-V405 PolarHBondContact O-N 3.47Å
404N94.3Very high93.6Very high57 Ų5746.9 Ų46.931%0.30524%0.241SC..  trans-77.858.6179.9-1602.3000112.3Q361 R363 I364Q361-N404 HydrophobicContact CB-CB 3.91Å; Q361-N404 PolarHBondContact O-ND2 3.36Å; R363-N404 WeakPolarHBondContact CA-O 3.49Å; R363-N404 WeakPolarHBondContact CG-ND2 3.46Å; I364-N404 PolarHBondContact N-O 3.14Å
405V96.1Very high93.2Very high20 Ų2050.5 Ų50.512%0.12125%0.254CS..EExtended strand (participates in β ladder)trans-106.8123.4-176.4-172.70000109.6I364 V366 I394 L397 Y402 F403I364-V405 CarbonylContact O-C 3.32Å; I364-V405 VanDerWaalsContact O-CA 3.32Å; I364-V405 WeakPolarHBondContact O-CA 3.43Å; V366-V405 HydrophobicContact CG2-CG1 3.8Å; I394-V405 HydrophobicContact CB-CG1 4.39Å; I394-V405 HydrophobicContact CG1-CG1 3.89Å; I394-V405 HydrophobicContact CG2-CG1 4.28Å; L397-V405 HydrophobicContact CB-CG2 3.86Å; L397-V405 HydrophobicContact CD1-CG1 3.98Å; L397-V405 HydrophobicContact CD1-CG2 3.89Å; Y402-V405 WeakPolarHBondContact O-CG2 3.47Å; F403-V405 PolarHBondContact O-N 3.47Å
406V94.4Very high92.9Very high40 Ų4050.6 Ų50.624%0.24225%0.25CC..EExtended strand (participates in β ladder)trans-100.4118.2177.2-1770000108.6I364 G365 V366 C408 L428I364-V406 PolarHBondContact O-N 2.51Å; G365-V406 CarbonylContact C-O 3.54Å; G365-V406 WeakPolarHBondContact CA-O 3.33Å; V366-V406 PolarHBondContact N-O 3.06Å; V406-C408 PolarHBondContact O-N 2.84Å; V406-L428 HydrophobicContact CG1-CD1 4.33Å
407D94.8Very high92.7Very high82 Ų8251.5 Ų51.544%0.43926%0.257SS..EExtended strand (participates in β ladder)trans-74.8111.9170-168.4-33.9000109.2R390 I394 G409R390-D407 VanDerWaalsContact CD-OD1 3.31Å; R390-D407 WeakPolarHBondContact CD-OD1 3.23Å; R390-D407 IonicContact CZ-OD1 2.61Å; R390-D407 IonicContact CZ-OD2 3.73Å; R390-D407 IonicContact NE-OD1 2.81Å; R390-D407 IonicContact NH1-OD1 2.78Å; R390-D407 PolarHBondContact NH1-OD1 3.41Å; R390-D407 IonicContact NH1-OD2 2.69Å; R390-D407 PolarHBondContact NH1-OD2 2.91Å; I394-D407 HydrophobicContact CD1-CB 4.02Å; I394-D407 WeakPolarHBondContact CD1-OD2 3.42Å; D407-G409 WeakPolarHBondContact OD1-CA 3.36Å; D407-G409 PolarHBondContact OD1-N 2.98Å
408C93.4Very high92.4Very high32 Ų3251.3 Ų51.322%0.21626%0.256CS..EExtended strand (participates in β ladder)trans-95.85.2-180-68.40000112.8V366 L367 V406 A425V366-C408 WeakPolarHBondContact O-CB 3.45Å; V366-C408 PolarHBondContact O-N 3.49Å; L367-C408 HydrophobicContact CB-CB 3.8Å; L367-C408 HydrophobicContact CD2-CB 4.17Å; V406-C408 PolarHBondContact O-N 2.84Å; C408-A425 HydrophobicContact CB-CB 4.31Å
409G91.7Very high92.3Very high21 Ų2151.8 Ų51.822%0.21626%0.258CS..EExtended strand (participates in β ladder)trans75.7-154.5173.600000114.9L367 S368 D407L367-G409 VanDerWaalsContact CA-O 3.3Å; L367-G409 WeakPolarHBondContact CA-O 3.35Å; L367-G409 WeakPolarHBondContact CB-O 3.41Å; S368-G409 PolarHBondContact N-O 3.28Å; D407-G409 WeakPolarHBondContact OD1-CA 3.36Å; D407-G409 PolarHBondContact OD1-N 2.98Å
410I91.6Very high92.3Very high50 Ų5052 Ų5226%0.25626%0.262SS..EExtended strand (participates in β ladder)trans-114.6132.2-178.7-60.1159.5000108.6S368 V373 D375 D387S368-I410 CarbonylContact O-C 3.53Å; S368-I410 WeakPolarHBondContact O-CA 3.4Å; V373-I410 HydrophobicContact CB-CG2 4.09Å; V373-I410 HydrophobicContact CG1-CD1 4.01Å; V373-I410 HydrophobicContact CG1-CG1 4.2Å; V373-I410 HydrophobicContact CG1-CG2 3.96Å; D375-I410 HydrophobicContact CB-CD1 3.97Å; D387-I410 HydrophobicContact CB-CD1 4.03Å; D387-I410 HydrophobicContact CB-CG1 4.48Å
411L91.6Very high92.2Very high16 Ų1651.3 Ų51.38%0.08426%0.263CS..EExtended strand (participates in β ladder)trans-109.3139.6173.7-55.6-178.9000110.4L367 S368 T369 G370 L418L367-L411 HydrophobicContact CD1-CD1 4.03Å; L367-L411 HydrophobicContact CD1-CG 4.39Å; L367-L411 HydrophobicContact CD2-CD1 4.02Å; S368-L411 PolarHBondContact O-N 2.81Å; T369-L411 VanDerWaalsContact CA-O 3.23Å; T369-L411 WeakPolarHBondContact CA-O 3.31Å; T369-L411 HydrophobicContact CG2-CB 4.4Å; G370-L411 PolarHBondContact N-O 3.07Å; G370-L411 VanDerWaalsContact N-O 3.08Å; L411-L418 HydrophobicContact CB-CD2 3.9Å; L411-L418 HydrophobicContact CD1-CD2 4.1Å
412T88.5Confident92.2Very high57 Ų5749.2 Ų49.235%0.3525%0.252SS..  trans-73.7150.1170.7420000110.5N371 D414 S417 L418N371-T412 WeakPolarHBondContact OD1-CB 3.09Å; T412-D414 VanDerWaalsContact CB-OD2 3.29Å; T412-D414 WeakPolarHBondContact CB-OD2 3.44Å; T412-D414 PolarHBondContact O-N 2.88Å; T412-D414 PolarHBondContact OG1-OD2 3.36Å; T412-S417 WeakPolarHBondContact OG1-CB 3.31Å; T412-S417 PolarHBondContact OG1-OG 3.37Å; T412-L418 WeakPolarHBondContact O-CG 3.33Å
413D85.6Confident92.1Very high41 Ų4151.7 Ų51.722%0.21927%0.271CS..SBendtrans-79.152.5-179.3-62.3-38.7000111.5T369 G370 N371T369-D413 WeakPolarHBondContact CB-OD1 3.44Å; T369-D413 PolarHBondContact OG1-OD1 3.32Å; G370-D413 VanDerWaalsContact CA-OD2 3.3Å; G370-D413 WeakPolarHBondContact CA-OD2 3.41Å; G370-D413 PolarHBondContact N-OD1 3.44Å; N371-D413 PolarHBondContact N-OD2 3.37Å; N371-D413 PolarHBondContact OD1-N 3.4Å
414D87.1Confident92.1Very high41 Ų4155.2 Ų55.222%0.21928%0.281CS..SBendtrans-122.4140173.879.880.8000108.8E126 T412 K416 S417 L418E126-D414 HydrophobicContact CB-CB 4.31Å; E126-D414 VanDerWaalsContact OE2-C 3.23Å; E126-D414 WeakPolarHBondContact OE2-CA 3.32Å; E126-D414 WeakPolarHBondContact OE2-CB 3.34Å; T412-D414 VanDerWaalsContact CB-OD2 3.29Å; T412-D414 WeakPolarHBondContact CB-OD2 3.44Å; T412-D414 PolarHBondContact O-N 2.88Å; T412-D414 PolarHBondContact OG1-OD2 3.36Å; D414-K416 PolarHBondContact O-N 3.32Å; D414-K416 WeakPolarHBondContact OD1-CB 3.4Å; D414-K416 PolarHBondContact OD1-N 2.9Å; D414-S417 PolarHBondContact O-N 3.18Å; D414-S417 VanDerWaalsContact OD1-CB 3.27Å; D414-S417 WeakPolarHBondContact OD1-CB 3.33Å; D414-S417 PolarHBondContact OD1-N 3.36Å; D414-S417 WeakPolarHBondContact OD2-CB 3.31Å; D414-L418 WeakPolarHBondContact O-CB 3.36Å; D414-L418 WeakPolarHBondContact O-CG 3.47Å; D414-L418 PolarHBondContact O-N 2.96Å
415R89Confident92.1Very high86 Ų8652.6 Ų52.633%0.32527%0.268SS..Hα-helixtrans-58-35.5-173.8-82.2-167.4170.5-139.5-7.8111.1E126 R419 L445 E448 I449 E452E126-R415 PolarHBondContact OE2-N 2.84Å; R415-R419 WeakPolarHBondContact O-CB 3.47Å; R415-R419 PolarHBondContact O-N 3.23Å; R415-L445 HydrophobicContact CG-CD2 4.36Å; R415-E448 IonicContact NH2-OE2 3Å; R415-I449 HydrophobicContact CB-CD1 4.41Å; R415-I449 HydrophobicContact CG-CD1 4.19Å; R415-E452 IonicContact CZ-OE2 3.55Å; R415-E452 IonicContact NH1-OE2 3.68Å; R415-E452 PolarHBondContact NH1-OE2 3.07Å; R415-E452 IonicContact NH2-OE1 3.65Å; R415-E452 IonicContact NH2-OE2 3.96Å; R415-E452 PolarHBondContact NH2-OE2 3.14Å
416K90.3Very high92Very high93 Ų9352.5 Ų52.540%0.40427%0.267SS..Hα-helixtrans-67.5-50.2-179.7-175.1-178.3176.6-176.20111.8E126 D414 R419 M420E126-K416 PolarHBondContact OE2-N 3.38Å; D414-K416 PolarHBondContact O-N 3.32Å; D414-K416 WeakPolarHBondContact OD1-CB 3.4Å; D414-K416 PolarHBondContact OD1-N 2.9Å; K416-R419 PolarHBondContact O-N 2.88Å; K416-M420 HydrophobicContact CG-SD 4.2Å; K416-M420 WeakPolarHBondContact O-CB 3.36Å; K416-M420 WeakPolarHBondContact O-CG 3.36Å; K416-M420 PolarHBondContact O-N 2.97Å
417S91.1Very high91.9Very high31 Ų3154.5 Ų54.522%0.21728%0.282CS..Hα-helixtrans-61.9-49.1178.9-174.30000111.1T412 D414 R419 M420 G421T412-S417 WeakPolarHBondContact OG1-CB 3.31Å; T412-S417 PolarHBondContact OG1-OG 3.37Å; D414-S417 PolarHBondContact O-N 3.18Å; D414-S417 VanDerWaalsContact OD1-CB 3.27Å; D414-S417 WeakPolarHBondContact OD1-CB 3.33Å; D414-S417 PolarHBondContact OD1-N 3.36Å; D414-S417 WeakPolarHBondContact OD2-CB 3.31Å; S417-R419 PolarHBondContact O-N 3.44Å; S417-M420 PolarHBondContact O-N 3.32Å; S417-G421 PolarHBondContact O-N 3.46Å
418L92.3Very high91.7Very high0 Ų053.9 Ų53.90%028%0.278CS..Hα-helixtrans-58.8-48.9176.1-70.6174.5000111.8T369 L411 T412 D414 M420 G421 L422 L445 V446 I449T369-L418 HydrophobicContact CG2-CD2 3.83Å; L411-L418 HydrophobicContact CB-CD2 3.9Å; L411-L418 HydrophobicContact CD1-CD2 4.1Å; T412-L418 WeakPolarHBondContact O-CG 3.33Å; D414-L418 WeakPolarHBondContact O-CB 3.36Å; D414-L418 WeakPolarHBondContact O-CG 3.47Å; D414-L418 PolarHBondContact O-N 2.96Å; L418-M420 PolarHBondContact O-N 3.49Å; L418-G421 PolarHBondContact O-N 3Å; L418-L422 HydrophobicContact CB-CD1 4.43Å; L418-L422 WeakPolarHBondContact O-CB 3.45Å; L418-L422 WeakPolarHBondContact O-CD1 3.36Å; L418-L422 WeakPolarHBondContact O-CG 3.4Å; L418-L422 PolarHBondContact O-N 3.45Å; L418-L445 HydrophobicContact CD1-CB 3.58Å; L418-L445 HydrophobicContact CD1-CD1 4.19Å; L418-V446 HydrophobicContact CD2-CG2 4.14Å; L418-I449 HydrophobicContact CB-CD1 3.4Å; L418-I449 VanDerWaalsContact CB-CD1 3.4Å; L418-I449 HydrophobicContact CD1-CD1 3.75Å; L418-I449 HydrophobicContact CG-CD1 4.24Å
419R93.3Very high91.7Very high123 Ų12352.3 Ų52.346%0.46427%0.268SS..Hα-helixtrans-61-44.6-179.9-172.3-177.268.884.30.6112.2R415 K416 S417 S423 I449 F454R415-R419 WeakPolarHBondContact O-CB 3.47Å; R415-R419 PolarHBondContact O-N 3.23Å; K416-R419 PolarHBondContact O-N 2.88Å; S417-R419 PolarHBondContact O-N 3.44Å; R419-S423 VanDerWaalsContact O-CB 3.26Å; R419-S423 WeakPolarHBondContact O-CB 3.23Å; R419-S423 PolarHBondContact O-N 2.9Å; R419-I449 HydrophobicContact CB-CG2 4.35Å; R419-F454 HydrophobicContact CG-CZ 4.49Å
420M93.2Very high91.8Very high109 Ų10951.4 Ų51.454%0.53726%0.258SS..Hα-helixtrans-67.9-45.9178.6-75.6177.639.100112.1K416 S417 L418 S423 R424K416-M420 HydrophobicContact CG-SD 4.2Å; K416-M420 WeakPolarHBondContact O-CB 3.36Å; K416-M420 WeakPolarHBondContact O-CG 3.36Å; K416-M420 PolarHBondContact O-N 2.97Å; S417-M420 PolarHBondContact O-N 3.32Å; L418-M420 PolarHBondContact O-N 3.49Å; M420-S423 PolarHBondContact O-N 2.97Å; M420-R424 PolarHBondContact O-N 3.22Å; M420-R424 VanDerWaalsContact O-N 3.08Å
421G92.8Very high92Very high17 Ų1749.1 Ų49.118%0.17525%0.246CC..Hα-helixtrans-64.7-46.8-179.800000112.6S417 L418 R424 A425S417-G421 PolarHBondContact O-N 3.46Å; L418-G421 PolarHBondContact O-N 3Å; G421-R424 PolarHBondContact O-N 3.06Å; G421-A425 WeakPolarHBondContact O-CB 3.33Å; G421-A425 PolarHBondContact O-N 2.92Å
422L94.8Very high92.3Very high0 Ų048.3 Ų48.30%024%0.242CC..Hα-helixtrans-62.5-43.4175.3-68.1170000111.2L367 L418 R424 A425 L426 L432 T434 V446 I449 L450 F454L367-L422 HydrophobicContact CD2-CD2 4.23Å; L418-L422 HydrophobicContact CB-CD1 4.43Å; L418-L422 WeakPolarHBondContact O-CB 3.45Å; L418-L422 WeakPolarHBondContact O-CD1 3.36Å; L418-L422 WeakPolarHBondContact O-CG 3.4Å; L418-L422 PolarHBondContact O-N 3.45Å; L422-R424 VanDerWaalsContact C-N 3.26Å; L422-R424 PolarHBondContact O-N 3.21Å; L422-A425 PolarHBondContact O-N 2.88Å; L422-L426 WeakPolarHBondContact O-CB 3.38Å; L422-L426 WeakPolarHBondContact O-CG 3.48Å; L422-L426 PolarHBondContact O-N 2.92Å; L422-L432 HydrophobicContact CD2-CD2 3.83Å; L422-T434 HydrophobicContact CD2-CG2 4.32Å; L422-V446 HydrophobicContact CD1-CG1 4.4Å; L422-V446 HydrophobicContact CD2-CG1 4.38Å; L422-I449 HydrophobicContact CD1-CB 4.25Å; L422-I449 HydrophobicContact CD1-CG2 3.75Å; L422-L450 HydrophobicContact CD1-CD2 4.26Å; L422-L450 HydrophobicContact CD1-CG 4.29Å; L422-L450 HydrophobicContact CD2-CD2 4.38Å; L422-F454 HydrophobicContact CB-CE2 4.06Å; L422-F454 HydrophobicContact CB-CZ 4.34Å
423S94.5Very high92.8Very high62 Ų6245.6 Ų45.643%0.43423%0.226SC..Hα-helixtrans-56.9-41.8175.5-173.70000112R419 M420 S427R419-S423 VanDerWaalsContact O-CB 3.26Å; R419-S423 WeakPolarHBondContact O-CB 3.23Å; R419-S423 PolarHBondContact O-N 2.9Å; M420-S423 PolarHBondContact O-N 2.97Å; S423-S427 PolarHBondContact O-N 3.01Å
424R93.4Very high93.3Very high181 Ų18143.7 Ų43.768%0.68322%0.215SC*.Hα-helixtrans-67.6-48.2176.5-177.1178.2178.3174.2-1.1110.8M420 G421 L422 L426 S427 L428M420-R424 PolarHBondContact O-N 3.22Å; M420-R424 VanDerWaalsContact O-N 3.08Å; G421-R424 PolarHBondContact O-N 3.06Å; L422-R424 VanDerWaalsContact C-N 3.26Å; L422-R424 PolarHBondContact O-N 3.21Å; R424-L426 PolarHBondContact O-N 2.8Å; R424-S427 PolarHBondContact O-N 3.33Å; R424-S427 VanDerWaalsContact O-N 3.15Å; R424-S427 PolarHBondContact O-OG 2.81Å; R424-L428 HydrophobicContact CG-CD1 4.17Å; R424-L428 WeakPolarHBondContact O-CG 3.43Å; R424-L428 PolarHBondContact O-N 3.07Å
425A94Very high93.6Very high2 Ų241.9 Ų41.92%0.01721%0.206CC..Hα-helixtrans-59.1-46.6-179.100000111.8L367 C408 G421 L422 S427 L428 C429 L432L367-A425 HydrophobicContact CD2-CB 4.07Å; C408-A425 HydrophobicContact CB-CB 4.31Å; G421-A425 WeakPolarHBondContact O-CB 3.33Å; G421-A425 PolarHBondContact O-N 2.92Å; L422-A425 PolarHBondContact O-N 2.88Å; A425-S427 PolarHBondContact O-N 2.85Å; A425-L428 PolarHBondContact O-N 3.45Å; A425-C429 PolarHBondContact O-N 2.98Å; A425-C429 PolarHBondContact O-SG 2.67Å; A425-L432 HydrophobicContact CB-CD1 3.79Å
426L94.4Very high93.5Very high19 Ų1938.1 Ų38.110%0.09919%0.194CC..Hα-helixtrans-60.2-27.9178.1-68.4172.9000113.2L422 R424 L428 L432 L450 F454 I476 V495L422-L426 WeakPolarHBondContact O-CB 3.38Å; L422-L426 WeakPolarHBondContact O-CG 3.48Å; L422-L426 PolarHBondContact O-N 2.92Å; R424-L426 PolarHBondContact O-N 2.8Å; L426-L428 VanDerWaalsContact C-N 3.32Å; L426-L432 HydrophobicContact CD2-CD2 4.01Å; L426-L432 HydrophobicContact CG-CD2 4.49Å; L426-L450 HydrophobicContact CD1-CD2 4.14Å; L426-F454 HydrophobicContact CD1-CB 4.09Å; L426-F454 HydrophobicContact CD1-CD1 3.51Å; L426-F454 HydrophobicContact CD1-CD2 4.09Å; L426-F454 HydrophobicContact CD1-CE1 3.88Å; L426-F454 HydrophobicContact CD1-CE2 4.39Å; L426-F454 HydrophobicContact CD1-CG 3.62Å; L426-F454 HydrophobicContact CD1-CZ 4.3Å; L426-I476 HydrophobicContact CD1-CG2 4.33Å; L426-I476 HydrophobicContact CD2-CB 4.49Å; L426-I476 HydrophobicContact CD2-CD1 3.94Å; L426-I476 HydrophobicContact CD2-CG1 4.33Å; L426-I476 HydrophobicContact CD2-CG2 4.46Å; L426-V495 HydrophobicContact CD2-CB 4.14Å; L426-V495 HydrophobicContact CD2-CG1 3.7Å
427S91.5Very high92.5Very high81 Ų8135 Ų3557%0.56619%0.189SC*.Hα-helixtrans-75.8-19.4175.575.10000113.9S423 R424 A425S423-S427 PolarHBondContact O-N 3.01Å; R424-S427 PolarHBondContact O-N 3.33Å; R424-S427 VanDerWaalsContact O-N 3.15Å; R424-S427 PolarHBondContact O-OG 2.81Å; A425-S427 PolarHBondContact O-N 2.85Å
428L91.2Very high91.2Very high69 Ų6933.9 Ų33.936%0.36118%0.18SC..Hα-helixtrans-103.9-20.8-172.3-64.1174.7000113.3R363 V406 R424 A425 L426R363-L428 WeakPolarHBondContact CD-O 3.4Å; V406-L428 HydrophobicContact CG1-CD1 4.33Å; R424-L428 HydrophobicContact CG-CD1 4.17Å; R424-L428 WeakPolarHBondContact O-CG 3.43Å; R424-L428 PolarHBondContact O-N 3.07Å; A425-L428 PolarHBondContact O-N 3.45Å; L426-L428 VanDerWaalsContact C-N 3.32Å
429C93.9Very high90Very high0 Ų037.8 Ų37.80%021%0.208CC..  trans-124.8159.4-170.4690000114.4R363 A425 I431 R478R363-C429 HydrophobicContact CB-CB 4.46Å; R363-C429 WeakPolarHBondContact O-CB 3.03Å; A425-C429 PolarHBondContact O-N 2.98Å; A425-C429 PolarHBondContact O-SG 2.67Å; C429-I431 WeakPolarHBondContact CB-O 2.87Å; C429-I431 PolarHBondContact SG-O 2.98Å; C429-R478 PolarHBondContact O-NH2 2.89Å
430D93.2Very high88.2Confident2 Ų235.8 Ų35.81%0.01120%0.204CC..SBendtrans-96.6-28167.8-54.6-61.5000110.8C362 R363 R478 K493 V495 L496C362-D430 HydrophobicContact CB-CB 4.43Å; R363-D430 PolarHBondContact N-OD2 3.27Å; R363-D430 IonicContact NE-OD2 3.67Å; R363-D430 PolarHBondContact O-N 3.17Å; D430-R478 IonicContact OD1-CZ 3.42Å; D430-R478 IonicContact OD1-NH1 3.79Å; D430-R478 IonicContact OD1-NH2 3.76Å; D430-R478 PolarHBondContact OD1-NH2 2.99Å; D430-K493 VanDerWaalsContact CG-NZ 3.34Å; D430-K493 WeakPolarHBondContact OD1-CE 3.46Å; D430-K493 IonicContact OD1-NZ 3.49Å; D430-K493 PolarHBondContact OD1-NZ 2.82Å; D430-K493 IonicContact OD2-NZ 2.82Å; D430-V495 WeakPolarHBondContact O-CA 3.15Å; D430-L496 PolarHBondContact O-N 3.38Å
431I96.9Very high85.9Confident1 Ų132.3 Ų32.31%0.00520%0.196CC..EExtended strand (participates in β ladder)trans-127.5127.7174.7-61.7170.9000108.4C362 R363 I364 G365 C429 I433 L496 F498 L518 L519 L522C362-I431 HydrophobicContact CB-CD1 4.04Å; R363-I431 PolarHBondContact O-N 3.25Å; I364-I431 CarbonylContact C-O 3.6Å; I364-I431 VanDerWaalsContact CA-O 3.32Å; I364-I431 WeakPolarHBondContact CA-O 3.32Å; I364-I431 HydrophobicContact CG1-CB 4.39Å; I364-I431 HydrophobicContact CG2-CG2 4.4Å; G365-I431 PolarHBondContact N-O 3.47Å; C429-I431 WeakPolarHBondContact CB-O 2.87Å; C429-I431 PolarHBondContact SG-O 2.98Å; I431-I433 HydrophobicContact CG2-CG1 4.27Å; I431-L496 CarbonylContact C-O 3.49Å; I431-L496 VanDerWaalsContact CA-O 3.25Å; I431-L496 WeakPolarHBondContact CA-O 3.26Å; I431-L496 HydrophobicContact CG1-CB 4.36Å; I431-F498 HydrophobicContact CG2-CD2 4.11Å; I431-F498 HydrophobicContact CG2-CE2 4.22Å; I431-L518 HydrophobicContact CD1-CD2 4.03Å; I431-L519 HydrophobicContact CD1-CD2 3.43Å; I431-L519 VanDerWaalsContact CD1-CD2 3.43Å; I431-L522 HydrophobicContact CD1-CD1 3.99Å
432L97.5Very high83.7Confident0 Ų034.8 Ų34.80%020%0.204CC..EExtended strand (participates in β ladder)trans-106.5128.9174.6179.660.9000109.7L367 L422 A425 L426 T434 V495 L496 A497 F498L367-L432 HydrophobicContact CD2-CD1 3.88Å; L367-L432 HydrophobicContact CG-CD1 4.47Å; L422-L432 HydrophobicContact CD2-CD2 3.83Å; A425-L432 HydrophobicContact CB-CD1 3.79Å; L426-L432 HydrophobicContact CD2-CD2 4.01Å; L426-L432 HydrophobicContact CG-CD2 4.49Å; L432-T434 HydrophobicContact CD1-CG2 4.33Å; L432-T434 HydrophobicContact CD2-CG2 4.08Å; L432-T434 HydrophobicContact CG-CG2 3.93Å; L432-V495 HydrophobicContact CB-CG1 4.42Å; L432-L496 PolarHBondContact N-O 2.72Å; L432-A497 HydrophobicContact CB-CB 4.24Å; L432-A497 CarbonylContact O-C 3.36Å; L432-A497 VanDerWaalsContact O-CA 3.27Å; L432-A497 WeakPolarHBondContact O-CA 2.95Å; L432-F498 PolarHBondContact O-N 3.13Å
433I98.2Very high81.8Confident0 Ų042.7 Ų42.70%023%0.233CC..EExtended strand (participates in β ladder)trans-117.8117.2172.7-52.5172.5000107.8I364 G365 V366 L367 L393 L397 I431 F498 L500 V515I364-I433 HydrophobicContact CG2-CD1 3.58Å; I364-I433 HydrophobicContact CG2-CG1 4.09Å; G365-I433 PolarHBondContact O-N 2.83Å; V366-I433 WeakPolarHBondContact CA-O 3.37Å; V366-I433 HydrophobicContact CG2-CB 4.5Å; V366-I433 HydrophobicContact CG2-CD1 4.48Å; L367-I433 PolarHBondContact N-O 3.45Å; L393-I433 HydrophobicContact CD1-CG2 3.69Å; L397-I433 HydrophobicContact CD1-CD1 4.14Å; I431-I433 HydrophobicContact CG2-CG1 4.27Å; I433-F498 CarbonylContact C-O 3.49Å; I433-F498 WeakPolarHBondContact CA-O 3.45Å; I433-L500 HydrophobicContact CG2-CD1 3.69Å; I433-L500 HydrophobicContact CG2-CG 3.97Å; I433-V515 HydrophobicContact CD1-CG1 3.6Å; I433-V515 HydrophobicContact CD1-CG2 4.34Å; I433-V515 HydrophobicContact CG1-CG1 4.44Å
434T96.6Very high80.8Confident0 Ų040.7 Ų40.70%022%0.218CC..EExtended strand (participates in β ladder)trans-109.2148.1173.875.30000109.7L367 L422 L432 V446 F498 C499 L500L367-T434 HydrophobicContact CD1-CG2 3.69Å; L367-T434 HydrophobicContact CD2-CG2 4.22Å; L367-T434 HydrophobicContact CG-CG2 3.88Å; L367-T434 CarbonylContact O-C 3.47Å; L367-T434 VanDerWaalsContact O-CA 3.32Å; L367-T434 WeakPolarHBondContact O-CA 2.98Å; L422-T434 HydrophobicContact CD2-CG2 4.32Å; L432-T434 HydrophobicContact CD1-CG2 4.33Å; L432-T434 HydrophobicContact CD2-CG2 4.08Å; L432-T434 HydrophobicContact CG-CG2 3.93Å; T434-V446 HydrophobicContact CG2-CG1 4.1Å; T434-F498 PolarHBondContact N-O 3.18Å; T434-C499 WeakPolarHBondContact OG1-CA 3.43Å; T434-C499 WeakPolarHBondContact OG1-CB 3.39Å; T434-C499 PolarHBondContact OG1-SG 3.1Å; T434-C499 VanDerWaalsContact OG1-SG 3.37Å; T434-L500 PolarHBondContact O-N 3.03Å
435T94.5Very high80.4Confident3 Ų333.5 Ų33.52%0.01819%0.193CC..EExtended strand (participates in β ladder)trans-130.1139.417290.90000110.2L367 S368 T369 N389 L393 L500L367-T435 PolarHBondContact O-N 3.04Å; S368-T435 CarbonylContact C-O 3.57Å; S368-T435 WeakPolarHBondContact CA-O 3.34Å; S368-T435 PolarHBondContact OG-OG1 2.96Å; T369-T435 PolarHBondContact N-O 3.41Å; N389-T435 HydrophobicContact CB-CG2 3.93Å; N389-T435 VanDerWaalsContact CB-OG1 3.26Å; N389-T435 WeakPolarHBondContact CB-OG1 3.24Å; N389-T435 PolarHBondContact ND2-OG1 2.74Å; N389-T435 VanDerWaalsContact ND2-OG1 3.09Å; L393-T435 HydrophobicContact CD1-CG2 3.32Å; T435-L500 WeakPolarHBondContact CA-O 3.49Å
436G85.1Confident80.2Confident8 Ų833.4 Ų33.48%0.08219%0.192CC..SBendtrans92.5173.3-169.800000111.8T369 V438 L500T369-G436 VanDerWaalsContact OG1-C 3.27Å; G436-V438 PolarHBondContact O-N 2.82Å; G436-L500 PolarHBondContact N-O 2.85Å
437G70.6Confident80Confident28 Ų2832.5 Ų32.529%0.28919%0.187SC..  trans68.8-11.2178.500000116.7T369 D444T369-G437 PolarHBondContact OG1-N 3.45Å; G437-D444 WeakPolarHBondContact O-CA 3.15Å
438V63.7Low79.9Confident6 Ų630.3 Ų30.34%0.03617%0.168CC..  trans-101.185.4-176.8-570000112.6G436 D444 P470 C499 L500 P501G436-V438 PolarHBondContact O-N 2.82Å; V438-D444 VanDerWaalsContact CA-OD2 3.3Å; V438-D444 WeakPolarHBondContact CA-OD2 3.32Å; V438-D444 WeakPolarHBondContact CB-OD2 3.41Å; V438-D444 WeakPolarHBondContact CG1-OD2 3.35Å; V438-P470 HydrophobicContact CB-CB 4.46Å; V438-P470 HydrophobicContact CG2-CB 4.41Å; V438-P470 HydrophobicContact CG2-CG 4.33Å; V438-P470 VanDerWaalsContact O-CB 3.22Å; V438-P470 WeakPolarHBondContact O-CB 2.82Å; V438-P470 VanDerWaalsContact O-CG 3.24Å; V438-P470 WeakPolarHBondContact O-CG 3.35Å; V438-C499 HydrophobicContact CG1-CB 3.41Å; V438-C499 VanDerWaalsContact CG1-CB 3.41Å; V438-L500 WeakPolarHBondContact CG2-O 3.45Å; V438-P501 VanDerWaalsContact CG2-CA 3.48Å; V438-P501 HydrophobicContact CG2-CB 4.34Å
439S67.2Low79.9Confident83 Ų8327 Ų2758%0.5815%0.151SC*.SBendtrans-160.8-178173.1-1630000112.7G441S439-G441 PolarHBondContact O-N 2.77Å
440M54.2Low79.9Confident80 Ų8027 Ų2739%0.39415%0.151SC..SBendtrans-72.23.7177.8-63.7-79.2179.200114S141S141-M440 VanDerWaalsContact CB-CE 3.43Å
441G46.4Very low79.9Confident36 Ų3629.8 Ų29.837%0.37117%0.167SC..SBendtrans-94.5131.9178.800000110.7S439 R443S439-G441 PolarHBondContact O-N 2.77Å; G441-R443 PolarHBondContact O-N 3.47Å
442E46.7Very low79.7Confident70 Ų7034.7 Ų34.733%0.32719%0.19SC..SBendtrans30.660.7167.9-80.7169.5-149.300116.9R137R137-E442 IonicContact CZ-OE1 3.7Å; R137-E442 IonicContact NH2-OE1 2.63Å; R137-E442 PolarHBondContact NH2-OE1 2.89Å
443R53.9Low79.6Confident166 Ų16637.5 Ų37.563%0.62621%0.206SC*.  trans61.4127.4175.9-65.5-173.3-166.7-175.51.9112.3G441 L445 E448G441-R443 PolarHBondContact O-N 3.47Å; R443-L445 HydrophobicContact CB-CD2 4.01Å; R443-L445 HydrophobicContact CB-CG 4.47Å; R443-L445 PolarHBondContact O-N 3.44Å; R443-E448 WeakPolarHBondContact CB-OE1 3.3Å; R443-E448 WeakPolarHBondContact CB-OE2 3.41Å; R443-E448 WeakPolarHBondContact CD-OE1 3.26Å; R443-E448 VanDerWaalsContact CD-OE2 3.24Å; R443-E448 WeakPolarHBondContact CD-OE2 3.43Å; R443-E448 VanDerWaalsContact CG-OE1 3.27Å; R443-E448 WeakPolarHBondContact CG-OE1 3.31Å
444D73.4Confident79.4Confident20 Ų2038.9 Ų38.911%0.10721%0.212CC..  trans-70.180.4170.1-176.1-33.1000107.7G437 V438 V446 S447 E448G437-D444 WeakPolarHBondContact O-CA 3.15Å; V438-D444 VanDerWaalsContact CA-OD2 3.3Å; V438-D444 WeakPolarHBondContact CA-OD2 3.32Å; V438-D444 WeakPolarHBondContact CB-OD2 3.41Å; V438-D444 WeakPolarHBondContact CG1-OD2 3.35Å; D444-V446 PolarHBondContact O-N 3.04Å; D444-S447 WeakPolarHBondContact CB-OG 3.25Å; D444-S447 PolarHBondContact O-N 3.13Å; D444-S447 PolarHBondContact O-OG 3.24Å; D444-S447 VanDerWaalsContact O-OG 3.06Å; D444-S447 WeakPolarHBondContact OD1-CB 3.16Å; D444-S447 PolarHBondContact OD1-N 2.94Å; D444-S447 VanDerWaalsContact OD1-N 3.11Å; D444-S447 PolarHBondContact OD1-OG 3Å; D444-S447 PolarHBondContact OD2-OG 3.29Å; D444-E448 WeakPolarHBondContact O-CB 3.45Å; D444-E448 WeakPolarHBondContact O-CG 3.46Å; D444-E448 PolarHBondContact O-N 3.34Å
445L85.2Confident79.3Confident29 Ų2943.2 Ų43.215%0.15223%0.234CC..Hα-helixtrans-60.4-31.9-167.1-71.4176.5000111.1R415 L418 R443 I449R415-L445 HydrophobicContact CG-CD2 4.36Å; L418-L445 HydrophobicContact CD1-CB 3.58Å; L418-L445 HydrophobicContact CD1-CD1 4.19Å; R443-L445 HydrophobicContact CB-CD2 4.01Å; R443-L445 HydrophobicContact CB-CG 4.47Å; R443-L445 PolarHBondContact O-N 3.44Å; L445-I449 HydrophobicContact CB-CD1 4.45Å; L445-I449 WeakPolarHBondContact O-CB 3.43Å; L445-I449 VanDerWaalsContact O-CD1 3.29Å; L445-I449 WeakPolarHBondContact O-CD1 3.49Å; L445-I449 WeakPolarHBondContact O-CG1 3.5Å; L445-I449 PolarHBondContact O-N 2.95Å
446V90.6Very high79.3Confident0 Ų043.4 Ų43.40%024%0.237CC..Hα-helixtrans-65.1-55.6178.6-179.90000110.3T369 L418 L422 T434 D444 E448 I449 L450T369-V446 HydrophobicContact CG2-CG2 3.87Å; L418-V446 HydrophobicContact CD2-CG2 4.14Å; L422-V446 HydrophobicContact CD1-CG1 4.4Å; L422-V446 HydrophobicContact CD2-CG1 4.38Å; T434-V446 HydrophobicContact CG2-CG1 4.1Å; D444-V446 PolarHBondContact O-N 3.04Å; V446-E448 VanDerWaalsContact C-N 3.33Å; V446-E448 PolarHBondContact O-N 2.56Å; V446-I449 PolarHBondContact O-N 2.88Å; V446-L450 HydrophobicContact CG1-CD1 4.09Å; V446-L450 WeakPolarHBondContact O-CB 3.32Å; V446-L450 VanDerWaalsContact O-CG 3.29Å; V446-L450 WeakPolarHBondContact O-CG 3.1Å; V446-L450 PolarHBondContact O-N 2.85Å
447S89.1Confident79.9Confident0 Ų046.8 Ų46.80%026%0.256CS..Hα-helixtrans-64.6-38.7179.862.80000111.9D444 L450 V451D444-S447 WeakPolarHBondContact CB-OG 3.25Å; D444-S447 PolarHBondContact O-N 3.13Å; D444-S447 PolarHBondContact O-OG 3.24Å; D444-S447 VanDerWaalsContact O-OG 3.06Å; D444-S447 WeakPolarHBondContact OD1-CB 3.16Å; D444-S447 PolarHBondContact OD1-N 2.94Å; D444-S447 VanDerWaalsContact OD1-N 3.11Å; D444-S447 PolarHBondContact OD1-OG 3Å; D444-S447 PolarHBondContact OD2-OG 3.29Å; S447-L450 PolarHBondContact O-N 3.49Å; S447-V451 VanDerWaalsContact O-CG2 3.29Å; S447-V451 WeakPolarHBondContact O-CG2 3.46Å; S447-V451 PolarHBondContact O-N 3.37Å
448E88.9Confident81Confident36 Ų3647.6 Ų47.617%0.16825%0.253CS..Hα-helixtrans-60.5-48.7174.7-75-175.5-173.300111.9R415 R443 D444 V446 L450 V451 E452R415-E448 IonicContact NH2-OE2 3Å; R443-E448 WeakPolarHBondContact CB-OE1 3.3Å; R443-E448 WeakPolarHBondContact CB-OE2 3.41Å; R443-E448 WeakPolarHBondContact CD-OE1 3.26Å; R443-E448 VanDerWaalsContact CD-OE2 3.24Å; R443-E448 WeakPolarHBondContact CD-OE2 3.43Å; R443-E448 VanDerWaalsContact CG-OE1 3.27Å; R443-E448 WeakPolarHBondContact CG-OE1 3.31Å; D444-E448 WeakPolarHBondContact O-CB 3.45Å; D444-E448 WeakPolarHBondContact O-CG 3.46Å; D444-E448 PolarHBondContact O-N 3.34Å; V446-E448 VanDerWaalsContact C-N 3.33Å; V446-E448 PolarHBondContact O-N 2.56Å; E448-L450 VanDerWaalsContact C-N 3.35Å; E448-L450 PolarHBondContact O-N 3.15Å; E448-V451 PolarHBondContact O-N 2.84Å; E448-E452 VanDerWaalsContact O-CB 3.27Å; E448-E452 WeakPolarHBondContact O-CB 3.27Å; E448-E452 WeakPolarHBondContact O-CG 3.21Å; E448-E452 PolarHBondContact O-N 3.04Å
449I92.3Very high82.5Confident0 Ų049.6 Ų49.60%026%0.262CS..Hα-helixtrans-64.9-39.6179.5-72166.2000111R415 L418 R419 L422 L445 V446 V451 N453 F454R415-I449 HydrophobicContact CB-CD1 4.41Å; R415-I449 HydrophobicContact CG-CD1 4.19Å; L418-I449 HydrophobicContact CB-CD1 3.4Å; L418-I449 VanDerWaalsContact CB-CD1 3.4Å; L418-I449 HydrophobicContact CD1-CD1 3.75Å; L418-I449 HydrophobicContact CG-CD1 4.24Å; R419-I449 HydrophobicContact CB-CG2 4.35Å; L422-I449 HydrophobicContact CD1-CB 4.25Å; L422-I449 HydrophobicContact CD1-CG2 3.75Å; L445-I449 HydrophobicContact CB-CD1 4.45Å; L445-I449 WeakPolarHBondContact O-CB 3.43Å; L445-I449 VanDerWaalsContact O-CD1 3.29Å; L445-I449 WeakPolarHBondContact O-CD1 3.49Å; L445-I449 WeakPolarHBondContact O-CG1 3.5Å; L445-I449 PolarHBondContact O-N 2.95Å; V446-I449 PolarHBondContact O-N 2.88Å; I449-V451 VanDerWaalsContact C-N 3.34Å; I449-V451 PolarHBondContact O-N 3.35Å; I449-N453 HydrophobicContact CG2-CB 4.39Å; I449-N453 WeakPolarHBondContact O-CA 3.34Å; I449-N453 VanDerWaalsContact O-CB 3.27Å; I449-N453 WeakPolarHBondContact O-CB 3.21Å; I449-N453 PolarHBondContact O-N 2.97Å; I449-F454 HydrophobicContact CG2-CD2 4.35Å; I449-F454 HydrophobicContact CG2-CE2 3.9Å
450L93.7Very high83.9Confident0 Ų046.1 Ų46.10%024%0.237CC..Hα-helixtrans-59.6-45.4175.5-73.1173.5000111.4L422 L426 V446 S447 E448 F454 D455 A456 L474 I476 A497L422-L450 HydrophobicContact CD1-CD2 4.26Å; L422-L450 HydrophobicContact CD1-CG 4.29Å; L422-L450 HydrophobicContact CD2-CD2 4.38Å; L426-L450 HydrophobicContact CD1-CD2 4.14Å; V446-L450 HydrophobicContact CG1-CD1 4.09Å; V446-L450 WeakPolarHBondContact O-CB 3.32Å; V446-L450 VanDerWaalsContact O-CG 3.29Å; V446-L450 WeakPolarHBondContact O-CG 3.1Å; V446-L450 PolarHBondContact O-N 2.85Å; S447-L450 PolarHBondContact O-N 3.49Å; E448-L450 VanDerWaalsContact C-N 3.35Å; E448-L450 PolarHBondContact O-N 3.15Å; L450-F454 HydrophobicContact CD2-CD2 4.22Å; L450-F454 CarbonylContact O-C 3.53Å; L450-F454 WeakPolarHBondContact O-CA 3.24Å; L450-F454 WeakPolarHBondContact O-CB 3.22Å; L450-F454 PolarHBondContact O-N 2.79Å; L450-F454 VanDerWaalsContact O-N 3.17Å; L450-D455 PolarHBondContact O-N 3.09Å; L450-A456 VanDerWaalsContact C-CB 3.43Å; L450-A456 HydrophobicContact CB-CB 3.86Å; L450-A456 WeakPolarHBondContact O-CB 3.3Å; L450-A456 PolarHBondContact O-N 2.77Å; L450-A456 VanDerWaalsContact O-N 3.12Å; L450-L474 HydrophobicContact CB-CD2 4.12Å; L450-L474 HydrophobicContact CD1-CD1 4.05Å; L450-L474 HydrophobicContact CD1-CD2 4.47Å; L450-I476 HydrophobicContact CD2-CD1 4.34Å; L450-I476 HydrophobicContact CD2-CG1 4.38Å; L450-A497 HydrophobicContact CD1-CB 4.2Å
451V93.2Very high85.7Confident59 Ų5942.6 Ų42.636%0.35822%0.22SC..Hα-helixtrans-69.9-49.3178.1175.60000111.4S447 E448 I449 A456 L458 L474S447-V451 VanDerWaalsContact O-CG2 3.29Å; S447-V451 WeakPolarHBondContact O-CG2 3.46Å; S447-V451 PolarHBondContact O-N 3.37Å; E448-V451 PolarHBondContact O-N 2.84Å; I449-V451 VanDerWaalsContact C-N 3.34Å; I449-V451 PolarHBondContact O-N 3.35Å; V451-A456 HydrophobicContact CG2-CB 4.4Å; V451-L458 HydrophobicContact CG2-CB 4.35Å; V451-L474 HydrophobicContact CG2-CD2 3.91Å
452E93.3Very high87.9Confident105 Ų10542.9 Ų42.949%0.49121%0.21SC..Hα-helixtrans-72.1-35.7-173.8-72.3-179.8-177.300113.4R415 E448R415-E452 IonicContact CZ-OE2 3.55Å; R415-E452 IonicContact NH1-OE2 3.68Å; R415-E452 PolarHBondContact NH1-OE2 3.07Å; R415-E452 IonicContact NH2-OE1 3.65Å; R415-E452 IonicContact NH2-OE2 3.96Å; R415-E452 PolarHBondContact NH2-OE2 3.14Å; E448-E452 VanDerWaalsContact O-CB 3.27Å; E448-E452 WeakPolarHBondContact O-CB 3.27Å; E448-E452 WeakPolarHBondContact O-CG 3.21Å; E448-E452 PolarHBondContact O-N 3.04Å
453N94.2Very high90.2Very high59 Ų5939.5 Ų39.532%0.31619%0.194SC..Hα-helixtrans-109.9-22-170.7-60.8121.1000114.5I449 R479I449-N453 HydrophobicContact CG2-CB 4.39Å; I449-N453 WeakPolarHBondContact O-CA 3.34Å; I449-N453 VanDerWaalsContact O-CB 3.27Å; I449-N453 WeakPolarHBondContact O-CB 3.21Å; I449-N453 PolarHBondContact O-N 2.97Å; N453-R479 PolarHBondContact O-NH2 3.17Å
454F94.6Very high92.2Very high29 Ų2935.4 Ų35.413%0.12718%0.181CC..Hα-helixtrans-122.612.7-174.6-57-81.5000113.4R419 L422 L426 I449 L450 A456 I476R419-F454 HydrophobicContact CG-CZ 4.49Å; L422-F454 HydrophobicContact CB-CE2 4.06Å; L422-F454 HydrophobicContact CB-CZ 4.34Å; L426-F454 HydrophobicContact CD1-CB 4.09Å; L426-F454 HydrophobicContact CD1-CD1 3.51Å; L426-F454 HydrophobicContact CD1-CD2 4.09Å; L426-F454 HydrophobicContact CD1-CE1 3.88Å; L426-F454 HydrophobicContact CD1-CE2 4.39Å; L426-F454 HydrophobicContact CD1-CG 3.62Å; L426-F454 HydrophobicContact CD1-CZ 4.3Å; I449-F454 HydrophobicContact CG2-CD2 4.35Å; I449-F454 HydrophobicContact CG2-CE2 3.9Å; L450-F454 HydrophobicContact CD2-CD2 4.22Å; L450-F454 CarbonylContact O-C 3.53Å; L450-F454 WeakPolarHBondContact O-CA 3.24Å; L450-F454 WeakPolarHBondContact O-CB 3.22Å; L450-F454 PolarHBondContact O-N 2.79Å; L450-F454 VanDerWaalsContact O-N 3.17Å; F454-A456 PolarHBondContact O-N 3.01Å; F454-I476 HydrophobicContact CB-CG2 3.98Å; F454-I476 WeakPolarHBondContact O-CG2 3.45Å
455D94.5Very high93.3Very high90 Ų9034.5 Ų34.548%0.48118%0.176SC..  trans54.334178.8-49.7-43.4000112.8L450 T457 P477 R479L450-D455 PolarHBondContact O-N 3.09Å; D455-T457 PolarHBondContact O-N 3.15Å; D455-P477 HydrophobicContact CB-CG 4.02Å; D455-P477 WeakPolarHBondContact O-CD 3.41Å; D455-R479 IonicContact OD1-NH2 2.65Å; D455-R479 IonicContact OD2-CZ 2.72Å; D455-R479 IonicContact OD2-NE 3.83Å; D455-R479 PolarHBondContact OD2-NE 3.15Å; D455-R479 IonicContact OD2-NH2 3.52Å; D455-R479 PolarHBondContact OD2-NH2 2.91Å
456A95.4Very high93.8Very high8 Ų836.9 Ų36.97%0.06619%0.185CC..  trans-68.2134-179.300000111.6L450 V451 F454 L474 S475 I476L450-A456 VanDerWaalsContact C-CB 3.43Å; L450-A456 HydrophobicContact CB-CB 3.86Å; L450-A456 WeakPolarHBondContact O-CB 3.3Å; L450-A456 PolarHBondContact O-N 2.77Å; L450-A456 VanDerWaalsContact O-N 3.12Å; V451-A456 HydrophobicContact CG2-CB 4.4Å; F454-A456 PolarHBondContact O-N 3.01Å; A456-L474 HydrophobicContact CB-CB 4.29Å; A456-L474 HydrophobicContact CB-CD2 3.87Å; A456-S475 CarbonylContact C-O 3.59Å; A456-S475 WeakPolarHBondContact CA-O 3.38Å; A456-I476 HydrophobicContact CB-CG1 3.63Å
457T95.9Very high93.9Very high79 Ų7937.3 Ų37.349%0.48519%0.188SC..EExtended strand (participates in β ladder)trans-84.3116167.6-56.20000109.1D455 H459 L474 S475D455-T457 PolarHBondContact O-N 3.15Å; T457-H459 PolarHBondContact O-CD2 2.82Å; T457-L474 CarbonylContact O-C 3.56Å; T457-L474 WeakPolarHBondContact O-CA 3.41Å; T457-L474 WeakPolarHBondContact O-CB 3.31Å; T457-S475 PolarHBondContact N-O 3.03Å; T457-S475 PolarHBondContact O-N 2.95Å
458L94.6Very high94.1Very high44 Ų4437.4 Ų37.423%0.2319%0.189CC..EExtended strand (participates in β ladder)trans-79.8118.2173-178.472.8000110.5Y143 V451 A461 T472 L474Y143-L458 HydrophobicContact CD1-CD2 3.45Å; Y143-L458 VanDerWaalsContact CD1-CD2 3.45Å; Y143-L458 HydrophobicContact CE1-CD2 2.97Å; Y143-L458 HydrophobicContact CE1-CG 4.47Å; Y143-L458 HydrophobicContact CE2-CD2 4.21Å; Y143-L458 HydrophobicContact CG-CD2 4.26Å; V451-L458 HydrophobicContact CG2-CB 4.35Å; L458-A461 HydrophobicContact CD1-CB 4.31Å; L458-A461 HydrophobicContact CD2-CB 4.46Å; L458-T472 HydrophobicContact CD1-CG2 3.41Å; L458-T472 VanDerWaalsContact CD1-CG2 3.41Å; L458-L474 HydrophobicContact CB-CD2 4.29Å; L458-L474 HydrophobicContact CD1-CD1 4.44Å; L458-L474 HydrophobicContact CD1-CD2 3.84Å; L458-L474 HydrophobicContact CD1-CG 3.77Å
459H95.9Very high94.3Very high48 Ų4839 Ų3922%0.22220%0.195CC..EExtended strand (participates in β ladder)trans-89.9-41.9179.6-66.7-70.4000112.4V158 T457 F473 S475V158-H459 WeakPolarHBondContact CG2-CE1 3.12Å; V158-H459 WeakPolarHBondContact CG2-NE2 3.28Å; T457-H459 PolarHBondContact O-CD2 2.82Å; H459-F473 HydrophobicContact CB-CD1 3.81Å; H459-F473 HydrophobicContact CB-CE1 4.48Å; H459-F473 AromaticContact CD2-CD1 3.77Å; H459-F473 AromaticContact CD2-CE1 3.78Å; H459-F473 AromaticContact CG-CD1 4Å; H459-F473 PolarHBondContact N-O 2.83Å; H459-S475 PolarHBondContact NE2-OG 3.24Å
460F95.3Very high94.3Very high11 Ų1140.3 Ų40.35%0.04820%0.204CC..EExtended strand (participates in β ladder)trans-161.3159.8169.763.3-97.9000110.2I146 A151 K154 I155 V463 T471 T472 F473I146-F460 HydrophobicContact CD1-CB 3.45Å; I146-F460 VanDerWaalsContact CD1-CB 3.45Å; I146-F460 HydrophobicContact CD1-CD1 3.72Å; I146-F460 HydrophobicContact CD1-CD2 4.17Å; I146-F460 HydrophobicContact CD1-CE1 4.49Å; I146-F460 HydrophobicContact CD1-CG 3.53Å; I146-F460 HydrophobicContact CG1-CB 4.15Å; I146-F460 HydrophobicContact CG1-CG 4.4Å; A151-F460 HydrophobicContact CB-CD1 4.3Å; A151-F460 HydrophobicContact CB-CE1 3.8Å; A151-F460 HydrophobicContact CB-CE2 4.21Å; A151-F460 HydrophobicContact CB-CZ 3.76Å; K154-F460 HydrophobicContact CB-CD1 4.32Å; K154-F460 HydrophobicContact CD-CD1 4.09Å; I155-F460 HydrophobicContact CD1-CE1 4.12Å; I155-F460 HydrophobicContact CD1-CZ 3.96Å; I155-F460 HydrophobicContact CG1-CE1 3.95Å; I155-F460 HydrophobicContact CG1-CZ 4.24Å; F460-V463 HydrophobicContact CD2-CG2 3.85Å; F460-V463 HydrophobicContact CE2-CG2 3.66Å; F460-T471 WeakPolarHBondContact CD2-O 3.11Å; F460-T471 HydrophobicContact CE2-CG2 4.38Å; F460-T471 WeakPolarHBondContact CE2-O 3.16Å; F460-T472 WeakPolarHBondContact O-CA 3.34Å; F460-T472 WeakPolarHBondContact O-CG2 3.33Å; F460-F473 HydrophobicContact CD1-CB 4.01Å; F460-F473 HydrophobicContact CD2-CB 4.45Å; F460-F473 HydrophobicContact CE1-CB 3.45Å; F460-F473 VanDerWaalsContact CE1-CB 3.45Å; F460-F473 HydrophobicContact CE1-CD1 4.08Å; F460-F473 HydrophobicContact CE1-CG 4.11Å; F460-F473 HydrophobicContact CE2-CB 3.93Å; F460-F473 HydrophobicContact CG-CB 4.48Å; F460-F473 HydrophobicContact CZ-CB 3.4Å; F460-F473 HydrophobicContact CZ-CG 4.33Å; F460-F473 PolarHBondContact O-N 3.42Å
461A92.3Very high94.4Very high5 Ų540.3 Ų40.34%0.04120%0.204CC..SBendtrans-131.5-3.8176.400000114.3Y143 L458 P470 T471 T472Y143-A461 HydrophobicContact CD1-CB 4.32Å; Y143-A461 HydrophobicContact CD2-CB 3.31Å; Y143-A461 HydrophobicContact CE2-CB 3.88Å; Y143-A461 HydrophobicContact CG-CB 3.54Å; L458-A461 HydrophobicContact CD1-CB 4.31Å; L458-A461 HydrophobicContact CD2-CB 4.46Å; A461-P470 CarbonylContact O-C 3.56Å; A461-T471 CarbonylContact C-O 3.58Å; A461-T472 VanDerWaalsContact CA-OG1 3.31Å; A461-T472 WeakPolarHBondContact CA-OG1 3.04Å; A461-T472 HydrophobicContact CB-CG2 3.95Å; A461-T472 WeakPolarHBondContact CB-OG1 3.41Å; A461-T472 PolarHBondContact O-OG1 3.19Å
462R92.3Very high94.5Very high42 Ų4237.5 Ų37.516%0.15819%0.187CC..  trans-145.4125.1-176.7-69.4-177.667.3-162.713.7111.9S141 M145 I146 K469S141-R462 VanDerWaalsContact CB-CD 3.48Å; S141-R462 WeakPolarHBondContact OG-CD 3.35Å; M145-R462 HydrophobicContact CG-CB 4.34Å; I146-R462 WeakPolarHBondContact CG1-O 3.29Å; I146-R462 PolarHBondContact N-O 3.5Å; R462-K469 VanDerWaalsContact CA-O 3.31Å; R462-K469 WeakPolarHBondContact CA-O 3.42Å
463V95.7Very high94.6Very high0 Ų032.5 Ų32.50%016%0.164CC..BIsolated β-bridgetrans-115.8135.2178.7-169.70000110I146 V148 A151 F460 M465 K469 F514I146-V463 HydrophobicContact CG1-CG2 4.5Å; I146-V463 CarbonylContact O-C 3.48Å; I146-V463 WeakPolarHBondContact O-CA 3.39Å; V148-V463 HydrophobicContact CB-CG1 4.41Å; V148-V463 HydrophobicContact CG2-CG1 3.63Å; A151-V463 HydrophobicContact CB-CG1 4.39Å; A151-V463 HydrophobicContact CB-CG2 4.09Å; F460-V463 HydrophobicContact CD2-CG2 3.85Å; F460-V463 HydrophobicContact CE2-CG2 3.66Å; V463-M465 HydrophobicContact CB-CG 4.07Å; V463-M465 HydrophobicContact CB-SD 4.01Å; V463-M465 HydrophobicContact CG1-CB 4.34Å; V463-M465 HydrophobicContact CG1-CG 4Å; V463-M465 HydrophobicContact CG1-SD 3.86Å; V463-M465 PolarHBondContact O-N 3.34Å; V463-K469 PolarHBondContact N-O 3.35Å; V463-K469 WeakPolarHBondContact O-CA 3.49Å; V463-F514 HydrophobicContact CG1-CZ 4.11Å; V463-F514 HydrophobicContact CG2-CZ 4.34Å
464F96Very high94.8Very high80 Ų8029.7 Ų29.735%0.35115%0.149SC..SBendtrans-75.275176.9-173.4-111.6000109.8M145 I146 R548 P549 P599M145-F464 HydrophobicContact CG-CB 3.88Å; M145-F464 HydrophobicContact SD-CB 3.81Å; M145-F464 HydrophobicContact SD-CD2 3.5Å; M145-F464 WeakPolarHBondContact SD-CD2 3.24Å; M145-F464 HydrophobicContact SD-CG 4.14Å; I146-F464 WeakPolarHBondContact O-CB 3.45Å; I146-F464 PolarHBondContact O-N 3.38Å; F464-R548 HydrophobicContact CD2-CG 3.65Å; F464-R548 HydrophobicContact CE2-CB 4.4Å; F464-R548 HydrophobicContact CE2-CG 3.53Å; F464-R548 HydrophobicContact CG-CG 4.31Å; F464-R548 HydrophobicContact CZ-CG 4.08Å; F464-P549 VanDerWaalsContact CD1-CD 3.43Å; F464-P549 HydrophobicContact CD1-CG 3.94Å; F464-P549 HydrophobicContact CE1-CG 4.04Å; F464-P549 WeakPolarHBondContact O-CD 3.32Å; F464-P599 HydrophobicContact CE1-CB 4.34Å; F464-P599 HydrophobicContact CE1-CG 4.32Å; F464-P599 HydrophobicContact CZ-CB 4.36Å
465M96.1Very high94.8Very high0 Ų029 Ų290%015%0.148CC..  trans-149.3166.1-178.668.1-178.9-55.600112.7V148 V463 P467 V509 T510 L513 F514 R548 P549 Y551V148-M465 HydrophobicContact CG2-CB 3.83Å; V148-M465 HydrophobicContact CG2-CE 4.46Å; V148-M465 HydrophobicContact CG2-CG 4.48Å; V148-M465 HydrophobicContact CG2-SD 4.19Å; V463-M465 HydrophobicContact CB-CG 4.07Å; V463-M465 HydrophobicContact CB-SD 4.01Å; V463-M465 HydrophobicContact CG1-CB 4.34Å; V463-M465 HydrophobicContact CG1-CG 4Å; V463-M465 HydrophobicContact CG1-SD 3.86Å; V463-M465 PolarHBondContact O-N 3.34Å; M465-P467 WeakPolarHBondContact CE-O 3.5Å; M465-V509 HydrophobicContact CE-CG1 4.17Å; M465-T510 HydrophobicContact CE-CG2 4.36Å; M465-T510 HydrophobicContact SD-CG2 4.33Å; M465-L513 HydrophobicContact CE-CD1 3.31Å; M465-F514 HydrophobicContact CE-CE2 4.27Å; M465-F514 HydrophobicContact CE-CZ 4.41Å; M465-F514 HydrophobicContact SD-CE2 3.65Å; M465-F514 HydrophobicContact SD-CZ 3.73Å; M465-R548 WeakPolarHBondContact O-CD 3.43Å; M465-R548 PolarHBondContact O-NE 3.44Å; M465-P549 CarbonylContact C-O 3.59Å; M465-P549 WeakPolarHBondContact CA-O 3.47Å; M465-Y551 HydrophobicContact CB-CD2 4.11Å; M465-Y551 HydrophobicContact CB-CE2 3.82Å; M465-Y551 HydrophobicContact CE-CD2 3.7Å; M465-Y551 HydrophobicContact CE-CE2 3.94Å; M465-Y551 HydrophobicContact CE-CG 4.43Å
466K94.9Very high94.9Very high79 Ų7925 Ų2534%0.34313%0.126SC..BIsolated β-bridgetrans-138136.2170.4-174.5-179.1-178.2176.40109.6S546 R548 P549 D550 Y551K466-S546 VanDerWaalsContact CD-OG 3.24Å; K466-S546 WeakPolarHBondContact CD-OG 3.46Å; K466-R548 HydrophobicContact CB-CB 4.4Å; K466-P549 PolarHBondContact N-O 2.94Å; K466-D550 HydrophobicContact CB-CB 4.37Å; K466-D550 CarbonylContact O-C 3.57Å; K466-D550 WeakPolarHBondContact O-CA 3.3Å; K466-Y551 PolarHBondContact O-N 3.01Å
467P94Very high94.8Very high9 Ų927.6 Ų27.66%0.05814%0.142CC..SBendcis-64.8170.6-26.133.5-34.8000110.8M465 V505 S506 V509M465-P467 WeakPolarHBondContact CE-O 3.5Å; P467-V505 HydrophobicContact CG-CG1 3.92Å; P467-S506 WeakPolarHBondContact CB-OG 3.09Å; P467-V509 HydrophobicContact CG-CB 4.08Å; P467-V509 HydrophobicContact CG-CG1 4.3Å; P467-V509 HydrophobicContact CG-CG2 3.89Å
468G93.9Very high94.3Very high3 Ų327.4 Ų27.43%0.03113%0.133CC..  trans118.25174.200000117.6P470 T471G468-P470 VanDerWaalsContact C-CD 3.44Å; G468-P470 VanDerWaalsContact O-N 3.15Å; G468-T471 WeakPolarHBondContact O-CB 3.31Å; G468-T471 PolarHBondContact O-N 2.92Å; G468-T471 VanDerWaalsContact O-N 3.07Å; G468-T471 PolarHBondContact O-OG1 2.96Å
469K92.7Very high93.2Very high68 Ų6832.9 Ų32.930%0.29615%0.15SC..THydrogen-bonded Turntrans-45.9-46.5-174.8-173.8-174.475.1-177.50115.8R462 V463 T471R462-K469 VanDerWaalsContact CA-O 3.31Å; R462-K469 WeakPolarHBondContact CA-O 3.42Å; V463-K469 PolarHBondContact N-O 3.35Å; V463-K469 WeakPolarHBondContact O-CA 3.49Å; K469-T471 VanDerWaalsContact C-N 3.25Å; K469-T471 PolarHBondContact O-N 2.86Å
470P92.3Very high91.1Very high28 Ų2836.9 Ų36.918%0.18217%0.174CC..THydrogen-bonded Turntrans-9024.4-175.237.6-34.3000113.4V438 A461 G468 T472 P501V438-P470 HydrophobicContact CB-CB 4.46Å; V438-P470 HydrophobicContact CG2-CB 4.41Å; V438-P470 HydrophobicContact CG2-CG 4.33Å; V438-P470 VanDerWaalsContact O-CB 3.22Å; V438-P470 WeakPolarHBondContact O-CB 2.82Å; V438-P470 VanDerWaalsContact O-CG 3.24Å; V438-P470 WeakPolarHBondContact O-CG 3.35Å; A461-P470 CarbonylContact O-C 3.56Å; G468-P470 VanDerWaalsContact C-CD 3.44Å; G468-P470 VanDerWaalsContact O-N 3.15Å; P470-T472 PolarHBondContact O-N 3.41Å; P470-T472 PolarHBondContact O-OG1 3.49Å; P470-P501 HydrophobicContact CG-CB 3.85Å; P470-P501 HydrophobicContact CG-CG 3.82Å
471T94.9Very high88.5Confident0 Ų044 Ų440%021%0.212CC..  trans-64.2130.3175.6-56.30000110F460 A461 G468 K469 L500 T510 F514F460-T471 WeakPolarHBondContact CD2-O 3.11Å; F460-T471 HydrophobicContact CE2-CG2 4.38Å; F460-T471 WeakPolarHBondContact CE2-O 3.16Å; A461-T471 CarbonylContact C-O 3.58Å; G468-T471 WeakPolarHBondContact O-CB 3.31Å; G468-T471 PolarHBondContact O-N 2.92Å; G468-T471 VanDerWaalsContact O-N 3.07Å; G468-T471 PolarHBondContact O-OG1 2.96Å; K469-T471 VanDerWaalsContact C-N 3.25Å; K469-T471 PolarHBondContact O-N 2.86Å; T471-L500 HydrophobicContact CG2-CD2 4Å; T471-T510 HydrophobicContact CG2-CG2 4.49Å; T471-T510 WeakPolarHBondContact OG1-CG2 3.49Å; T471-F514 HydrophobicContact CG2-CD2 3.85Å; T471-F514 HydrophobicContact CG2-CE2 4.08Å
472T95.2Very high85.9Confident0 Ų047.9 Ų47.90%024%0.239CC..EExtended strand (participates in β ladder)trans-124.4140.8-176.2-58.50000110.7L458 F460 A461 P470 L474 C499L458-T472 HydrophobicContact CD1-CG2 3.41Å; L458-T472 VanDerWaalsContact CD1-CG2 3.41Å; F460-T472 WeakPolarHBondContact O-CA 3.34Å; F460-T472 WeakPolarHBondContact O-CG2 3.33Å; A461-T472 VanDerWaalsContact CA-OG1 3.31Å; A461-T472 WeakPolarHBondContact CA-OG1 3.04Å; A461-T472 HydrophobicContact CB-CG2 3.95Å; A461-T472 WeakPolarHBondContact CB-OG1 3.41Å; A461-T472 PolarHBondContact O-OG1 3.19Å; P470-T472 PolarHBondContact O-N 3.41Å; P470-T472 PolarHBondContact O-OG1 3.49Å; T472-L474 HydrophobicContact CG2-CD1 3.71Å; T472-L474 HydrophobicContact CG2-CG 4.3Å; T472-C499 PolarHBondContact N-O 3.18Å; T472-C499 PolarHBondContact O-N 2.97Å
473F97Very high83Confident0 Ų051.1 Ų51.10%027%0.274CS..EExtended strand (participates in β ladder)trans-129.6130.5177.7-179.7-116.5000111I155 V158 H459 F460 L496 A497 F498I155-F473 HydrophobicContact CB-CE1 4.29Å; I155-F473 HydrophobicContact CB-CZ 4.49Å; I155-F473 HydrophobicContact CG1-CD1 3.73Å; I155-F473 HydrophobicContact CG1-CD2 4.21Å; I155-F473 HydrophobicContact CG1-CE1 3.92Å; I155-F473 HydrophobicContact CG1-CE2 4.36Å; I155-F473 HydrophobicContact CG1-CG 3.9Å; I155-F473 HydrophobicContact CG1-CZ 4.23Å; I155-F473 HydrophobicContact CG2-CZ 4.43Å; V158-F473 HydrophobicContact CB-CE1 4.11Å; V158-F473 HydrophobicContact CB-CZ 4.4Å; V158-F473 HydrophobicContact CG1-CE1 4.34Å; V158-F473 HydrophobicContact CG1-CZ 4.36Å; V158-F473 HydrophobicContact CG2-CE1 4.12Å; H459-F473 HydrophobicContact CB-CD1 3.81Å; H459-F473 HydrophobicContact CB-CE1 4.48Å; H459-F473 AromaticContact CD2-CD1 3.77Å; H459-F473 AromaticContact CD2-CE1 3.78Å; H459-F473 AromaticContact CG-CD1 4Å; H459-F473 PolarHBondContact N-O 2.83Å; F460-F473 HydrophobicContact CD1-CB 4.01Å; F460-F473 HydrophobicContact CD2-CB 4.45Å; F460-F473 HydrophobicContact CE1-CB 3.45Å; F460-F473 VanDerWaalsContact CE1-CB 3.45Å; F460-F473 HydrophobicContact CE1-CD1 4.08Å; F460-F473 HydrophobicContact CE1-CG 4.11Å; F460-F473 HydrophobicContact CE2-CB 3.93Å; F460-F473 HydrophobicContact CG-CB 4.48Å; F460-F473 HydrophobicContact CZ-CB 3.4Å; F460-F473 HydrophobicContact CZ-CG 4.33Å; F460-F473 PolarHBondContact O-N 3.42Å; F473-L496 HydrophobicContact CE2-CB 4.11Å; F473-L496 HydrophobicContact CZ-CB 4.44Å; F473-L496 HydrophobicContact CZ-CD2 4.18Å; F473-A497 WeakPolarHBondContact CA-O 3.42Å; F473-A497 WeakPolarHBondContact CD2-O 3.13Å; F473-F498 AromaticContact CD2-CD1 3.79Å; F473-F498 HydrophobicContact CD2-CD1 3.79Å; F473-F498 HydrophobicContact CD2-CD2 4.37Å; F473-F498 AromaticContact CD2-CE1 3.56Å; F473-F498 HydrophobicContact CD2-CE1 3.56Å; F473-F498 HydrophobicContact CD2-CE2 4.17Å; F473-F498 HydrophobicContact CD2-CG 4.2Å; F473-F498 AromaticContact CD2-CZ 3.78Å; F473-F498 HydrophobicContact CD2-CZ 3.78Å; F473-F498 HydrophobicContact CE2-CD1 4.44Å; F473-F498 HydrophobicContact CE2-CD2 4.43Å; F473-F498 AromaticContact CE2-CE1 3.9Å; F473-F498 HydrophobicContact CE2-CE1 3.9Å; F473-F498 AromaticContact CE2-CE2 3.89Å; F473-F498 HydrophobicContact CE2-CE2 3.89Å; F473-F498 AromaticContact CE2-CZ 3.61Å; F473-F498 HydrophobicContact CE2-CZ 3.61Å; F473-F498 HydrophobicContact CG-CE1 4.39Å
474L96.5Very high80.3Confident0 Ų057.9 Ų57.90%031%0.309CS..EExtended strand (participates in β ladder)trans-133.9157179.8-48.194.1000111.4L450 V451 A456 T457 L458 T472 A497L450-L474 HydrophobicContact CB-CD2 4.12Å; L450-L474 HydrophobicContact CD1-CD1 4.05Å; L450-L474 HydrophobicContact CD1-CD2 4.47Å; V451-L474 HydrophobicContact CG2-CD2 3.91Å; A456-L474 HydrophobicContact CB-CB 4.29Å; A456-L474 HydrophobicContact CB-CD2 3.87Å; T457-L474 CarbonylContact O-C 3.56Å; T457-L474 WeakPolarHBondContact O-CA 3.41Å; T457-L474 WeakPolarHBondContact O-CB 3.31Å; L458-L474 HydrophobicContact CB-CD2 4.29Å; L458-L474 HydrophobicContact CD1-CD1 4.44Å; L458-L474 HydrophobicContact CD1-CD2 3.84Å; L458-L474 HydrophobicContact CD1-CG 3.77Å; T472-L474 HydrophobicContact CG2-CD1 3.71Å; T472-L474 HydrophobicContact CG2-CG 4.3Å; L474-A497 HydrophobicContact CB-CB 4.38Å; L474-A497 HydrophobicContact CD1-CB 4.33Å; L474-A497 PolarHBondContact N-O 3.13Å; L474-A497 PolarHBondContact O-N 2.84Å
475S96.4Very high77.4Confident16 Ų1660.1 Ų60.111%0.11233%0.329CS..EExtended strand (participates in β ladder)trans-118.6131.3164.5600000110.2A456 T457 H459A456-S475 CarbonylContact C-O 3.59Å; A456-S475 WeakPolarHBondContact CA-O 3.38Å; T457-S475 PolarHBondContact N-O 3.03Å; T457-S475 PolarHBondContact O-N 2.95Å; H459-S475 PolarHBondContact NE2-OG 3.24Å
476I95.7Very high74.3Confident6 Ų665.3 Ų65.33%0.03137%0.372CS..EExtended strand (participates in β ladder)trans-110.5123.2-178.5-58104.7000109.1L426 L450 F454 A456 P494 V495 A497L426-I476 HydrophobicContact CD1-CG2 4.33Å; L426-I476 HydrophobicContact CD2-CB 4.49Å; L426-I476 HydrophobicContact CD2-CD1 3.94Å; L426-I476 HydrophobicContact CD2-CG1 4.33Å; L426-I476 HydrophobicContact CD2-CG2 4.46Å; L450-I476 HydrophobicContact CD2-CD1 4.34Å; L450-I476 HydrophobicContact CD2-CG1 4.38Å; F454-I476 HydrophobicContact CB-CG2 3.98Å; F454-I476 WeakPolarHBondContact O-CG2 3.45Å; A456-I476 HydrophobicContact CB-CG1 3.63Å; I476-P494 CarbonylContact O-C 3.28Å; I476-P494 VanDerWaalsContact O-CA 3.26Å; I476-P494 WeakPolarHBondContact O-CA 3.33Å; I476-P494 WeakPolarHBondContact O-CB 3.3Å; I476-V495 HydrophobicContact CB-CB 4.29Å; I476-V495 HydrophobicContact CD1-CB 4.48Å; I476-V495 WeakPolarHBondContact CD1-O 3.2Å; I476-V495 PolarHBondContact N-O 2.6Å; I476-V495 PolarHBondContact O-N 3.11Å; I476-A497 HydrophobicContact CD1-CB 3.47Å; I476-A497 VanDerWaalsContact CD1-CB 3.47Å
477P92.8Very high71.6Confident62 Ų6265.4 Ų65.440%0.40338%0.383SS..  trans-65137.5174.627.7-33000110.3D455 R479D455-P477 HydrophobicContact CB-CG 4.02Å; D455-P477 WeakPolarHBondContact O-CD 3.41Å; P477-R479 PolarHBondContact O-N 3.11Å
478R85.9Confident68.9Low75 Ų7571.9 Ų71.928%0.28342%0.423SS..  trans-76117.5170.9-79.9-167.4169.3-174.74.4109.1C429 D430 D480 P492 K493 V495C429-R478 PolarHBondContact O-NH2 2.89Å; D430-R478 IonicContact OD1-CZ 3.42Å; D430-R478 IonicContact OD1-NH1 3.79Å; D430-R478 IonicContact OD1-NH2 3.76Å; D430-R478 PolarHBondContact OD1-NH2 2.99Å; R478-D480 PolarHBondContact O-N 3.03Å; R478-P492 HydrophobicContact CB-CB 4.32Å; R478-K493 WeakPolarHBondContact CD-O 3.3Å; R478-K493 WeakPolarHBondContact CG-O 3.47Å; R478-V495 HydrophobicContact CG-CG2 4.06Å
479R71.5Confident66.4Low158 Ų15876.2 Ų76.260%0.59645%0.448SS*.  trans-73.3108.5167.2-66.6-175.4-178.1156.31.2107.4N453 D455 P477 N481N453-R479 PolarHBondContact O-NH2 3.17Å; D455-R479 IonicContact OD1-NH2 2.65Å; D455-R479 IonicContact OD2-CZ 2.72Å; D455-R479 IonicContact OD2-NE 3.83Å; D455-R479 PolarHBondContact OD2-NE 3.15Å; D455-R479 IonicContact OD2-NH2 3.52Å; D455-R479 PolarHBondContact OD2-NH2 2.91Å; P477-R479 PolarHBondContact O-N 3.11Å; R479-N481 PolarHBondContact O-N 3.08Å
480D52.4Low64.3Low133 Ų13379.8 Ų79.871%0.71148%0.476SS*.  trans-50.2111.9179.5-95.6-27.3000110.6R478R478-D480 PolarHBondContact O-N 3.03Å
481N40Very low62.6Low161 Ų16184.7 Ų84.786%0.86150%0.501SS*.  trans-155.422.6173.4-98.5-21.9000113.8R479R479-N481 PolarHBondContact O-N 3.08Å
482S38.8Very low61.5Low86 Ų8687.5 Ų87.560%0.60152%0.519SS*.  trans-151.698.8163.8-169.50000112.1I484S482-I484 PolarHBondContact O-N 3.14Å
483A30.9Very low61Low109 Ų10990 Ų9090%0.90153%0.53SS*.THydrogen-bonded Turntrans-70.365.1167.400000111.6
484I38.5Very low60.8Low142 Ų14291.6 Ų91.673%0.72854%0.541SS*.THydrogen-bonded Turntrans-119.3-11.1173.9-64.1-179.3000113.3S482S482-I484 PolarHBondContact O-N 3.14Å
485T35.9Very low60.8Low127 Ų12791.8 Ų91.878%0.77954%0.542SS*.SBendtrans-136.689.716556.80000109.4S487T485-S487 PolarHBondContact O-N 2.7Å
486A29.7Very low60.8Low109 Ų10991 Ų9190%0.90154%0.536SS*.  trans-64.885.4168.400000109.2
487S39.6Very low60.9Low81 Ų8190.8 Ų90.857%0.56654%0.535SS*.  trans-93122.1157.51760000107.2T485 T489T485-S487 PolarHBondContact O-N 2.7Å; S487-T489 PolarHBondContact O-N 2.8Å
488T36Very low61.1Low146 Ų14687.8 Ų87.890%0.89652%0.516SS*.  trans-70.132.3-176.543.90000114.2
489T42.7Very low61.6Low93 Ų9384.2 Ų84.257%0.57150%0.502SS*.  trans-88.2121.9175.447.60000109.8S487 N491S487-T489 PolarHBondContact O-N 2.8Å; T489-N491 PolarHBondContact O-N 3.43Å
490T46.8Very low62.7Low143 Ų14376.7 Ų76.788%0.87747%0.474SS*.SBendtrans-635-17645.90000115.6
491N56.6Low64.7Low132 Ų13270.6 Ų70.671%0.70644%0.441SS*.SBendtrans-145.5125168.8-89.4-38.8000110T489T489-N491 PolarHBondContact O-N 3.43Å
492P72.1Confident67.2Low59 Ų5964.7 Ų64.738%0.38342%0.418SS..PPolyproline II helixtrans-65.5136.6176.126.3-32.4000110.7R478R478-P492 HydrophobicContact CB-CB 4.32Å
493K86.1Confident69.7Low53 Ų5363.9 Ų63.923%0.2341%0.408CS..PPolyproline II helixtrans-56.3130.2177.957.3172.9171172.40110.9F161 D430 R478F161-K493 HydrophobicContact CG-CB 4.46Å; D430-K493 VanDerWaalsContact CG-NZ 3.34Å; D430-K493 WeakPolarHBondContact OD1-CE 3.46Å; D430-K493 IonicContact OD1-NZ 3.49Å; D430-K493 PolarHBondContact OD1-NZ 2.82Å; D430-K493 IonicContact OD2-NZ 2.82Å; R478-K493 WeakPolarHBondContact CD-O 3.3Å; R478-K493 WeakPolarHBondContact CG-O 3.47Å
494P92.5Very high72.7Confident33 Ų3359.7 Ų59.721%0.21437%0.371CS..PPolyproline II helixtrans-70.7156.517631-34.8000110.6F161 I476 L496F161-P494 HydrophobicContact CE1-CG 4.49Å; I476-P494 CarbonylContact O-C 3.28Å; I476-P494 VanDerWaalsContact O-CA 3.26Å; I476-P494 WeakPolarHBondContact O-CA 3.33Å; I476-P494 WeakPolarHBondContact O-CB 3.3Å; P494-L496 HydrophobicContact CG-CD2 4.21Å
495V95Very high75.4Confident4 Ų452.9 Ų52.92%0.02434%0.336CS..EExtended strand (participates in β ladder)trans-82.3128164.2-179.20000108.1L426 D430 L432 I476 R478L426-V495 HydrophobicContact CD2-CB 4.14Å; L426-V495 HydrophobicContact CD2-CG1 3.7Å; D430-V495 WeakPolarHBondContact O-CA 3.15Å; L432-V495 HydrophobicContact CB-CG1 4.42Å; I476-V495 HydrophobicContact CB-CB 4.29Å; I476-V495 HydrophobicContact CD1-CB 4.48Å; I476-V495 WeakPolarHBondContact CD1-O 3.2Å; I476-V495 PolarHBondContact N-O 2.6Å; I476-V495 PolarHBondContact O-N 3.11Å; R478-V495 HydrophobicContact CG-CG2 4.06Å
496L97.1Very high78.2Confident0 Ų047.1 Ų47.10%030%0.301CS..EExtended strand (participates in β ladder)trans-94.1127.3177.6-56.3-178000109.5V158 C159 F161 D430 I431 L432 F473 P494 L518V158-L496 HydrophobicContact CG1-CD2 3.63Å; C159-L496 HydrophobicContact CB-CD1 4.36Å; F161-L496 HydrophobicContact CE1-CD1 3.95Å; F161-L496 HydrophobicContact CE1-CG 4.32Å; F161-L496 HydrophobicContact CZ-CD1 3.95Å; F161-L496 HydrophobicContact CZ-CG 4.43Å; D430-L496 PolarHBondContact O-N 3.38Å; I431-L496 CarbonylContact C-O 3.49Å; I431-L496 VanDerWaalsContact CA-O 3.25Å; I431-L496 WeakPolarHBondContact CA-O 3.26Å; I431-L496 HydrophobicContact CG1-CB 4.36Å; L432-L496 PolarHBondContact N-O 2.72Å; F473-L496 HydrophobicContact CE2-CB 4.11Å; F473-L496 HydrophobicContact CZ-CB 4.44Å; F473-L496 HydrophobicContact CZ-CD2 4.18Å; P494-L496 HydrophobicContact CG-CD2 4.21Å; L496-L518 HydrophobicContact CD1-CD1 4.05Å; L496-L518 HydrophobicContact CD1-CD2 3.67Å; L496-L518 HydrophobicContact CD1-CG 4.46Å
497A97.2Very high81.3Confident0 Ų041.9 Ų41.90%026%0.258CS..EExtended strand (participates in β ladder)trans-115.5125.6-178.900000112L432 L450 F473 L474 I476L432-A497 HydrophobicContact CB-CB 4.24Å; L432-A497 CarbonylContact O-C 3.36Å; L432-A497 VanDerWaalsContact O-CA 3.27Å; L432-A497 WeakPolarHBondContact O-CA 2.95Å; L450-A497 HydrophobicContact CD1-CB 4.2Å; F473-A497 WeakPolarHBondContact CA-O 3.42Å; F473-A497 WeakPolarHBondContact CD2-O 3.13Å; L474-A497 HydrophobicContact CB-CB 4.38Å; L474-A497 HydrophobicContact CD1-CB 4.33Å; L474-A497 PolarHBondContact N-O 3.13Å; L474-A497 PolarHBondContact O-N 2.84Å; I476-A497 HydrophobicContact CD1-CB 3.47Å; I476-A497 VanDerWaalsContact CD1-CB 3.47Å
498F97.7Very high84Confident0 Ų039.2 Ų39.20%024%0.235CC..EExtended strand (participates in β ladder)trans-105.3115.4167.7-66.5-89.4000109.2I155 I431 L432 I433 T434 F473 L500 F514 V515 L518I155-F498 HydrophobicContact CD1-CE1 3.87Å; I155-F498 HydrophobicContact CG1-CE1 4.15Å; I155-F498 HydrophobicContact CG2-CZ 4.19Å; I431-F498 HydrophobicContact CG2-CD2 4.11Å; I431-F498 HydrophobicContact CG2-CE2 4.22Å; L432-F498 PolarHBondContact O-N 3.13Å; I433-F498 CarbonylContact C-O 3.49Å; I433-F498 WeakPolarHBondContact CA-O 3.45Å; T434-F498 PolarHBondContact N-O 3.18Å; F473-F498 AromaticContact CD2-CD1 3.79Å; F473-F498 HydrophobicContact CD2-CD1 3.79Å; F473-F498 HydrophobicContact CD2-CD2 4.37Å; F473-F498 AromaticContact CD2-CE1 3.56Å; F473-F498 HydrophobicContact CD2-CE1 3.56Å; F473-F498 HydrophobicContact CD2-CE2 4.17Å; F473-F498 HydrophobicContact CD2-CG 4.2Å; F473-F498 AromaticContact CD2-CZ 3.78Å; F473-F498 HydrophobicContact CD2-CZ 3.78Å; F473-F498 HydrophobicContact CE2-CD1 4.44Å; F473-F498 HydrophobicContact CE2-CD2 4.43Å; F473-F498 AromaticContact CE2-CE1 3.9Å; F473-F498 HydrophobicContact CE2-CE1 3.9Å; F473-F498 AromaticContact CE2-CE2 3.89Å; F473-F498 HydrophobicContact CE2-CE2 3.89Å; F473-F498 AromaticContact CE2-CZ 3.61Å; F473-F498 HydrophobicContact CE2-CZ 3.61Å; F473-F498 HydrophobicContact CG-CE1 4.39Å; F498-L500 HydrophobicContact CB-CD2 3.96Å; F498-L500 HydrophobicContact CB-CG 4.38Å; F498-F514 HydrophobicContact CD1-CB 4.32Å; F498-F514 HydrophobicContact CE1-CB 3.94Å; F498-V515 HydrophobicContact CB-CG2 4.1Å; F498-V515 HydrophobicContact CD1-CG2 3.95Å; F498-V515 HydrophobicContact CD2-CG2 3.98Å; F498-V515 HydrophobicContact CE1-CG2 4.36Å; F498-V515 HydrophobicContact CE2-CG2 4.38Å; F498-V515 HydrophobicContact CG-CG2 3.74Å; F498-L518 HydrophobicContact CE2-CD2 3.41Å; F498-L518 VanDerWaalsContact CE2-CD2 3.41Å; F498-L518 HydrophobicContact CZ-CB 4.12Å; F498-L518 HydrophobicContact CZ-CD2 3.55Å; F498-L518 HydrophobicContact CZ-CG 4.41Å
499C96Very high86.9Confident0 Ų032.2 Ų32.20%019%0.193CC..EExtended strand (participates in β ladder)trans-99.299170.5-48.50000108.2T434 V438 T472T434-C499 WeakPolarHBondContact OG1-CA 3.43Å; T434-C499 WeakPolarHBondContact OG1-CB 3.39Å; T434-C499 PolarHBondContact OG1-SG 3.1Å; T434-C499 VanDerWaalsContact OG1-SG 3.37Å; V438-C499 HydrophobicContact CG1-CB 3.41Å; V438-C499 VanDerWaalsContact CG1-CB 3.41Å; T472-C499 PolarHBondContact N-O 3.18Å; T472-C499 PolarHBondContact O-N 2.97Å
500L96.1Very high89.5Confident0 Ų027.8 Ų27.80%017%0.166CC..EExtended strand (participates in β ladder)trans-87.7153-175.9-54.6-172.4000111.2L393 I433 T434 T435 G436 V438 T471 F498 A511 V515L393-L500 HydrophobicContact CD1-CD1 4.38Å; L393-L500 HydrophobicContact CD2-CD1 4.01Å; I433-L500 HydrophobicContact CG2-CD1 3.69Å; I433-L500 HydrophobicContact CG2-CG 3.97Å; T434-L500 PolarHBondContact O-N 3.03Å; T435-L500 WeakPolarHBondContact CA-O 3.49Å; G436-L500 PolarHBondContact N-O 2.85Å; V438-L500 WeakPolarHBondContact CG2-O 3.45Å; T471-L500 HydrophobicContact CG2-CD2 4Å; F498-L500 HydrophobicContact CB-CD2 3.96Å; F498-L500 HydrophobicContact CB-CG 4.38Å; L500-A511 HydrophobicContact CD1-CB 4.31Å; L500-V515 HydrophobicContact CD1-CG2 4.29Å; L500-V515 HydrophobicContact CD2-CG2 4.38Å
501P93.4Very high91.9Very high4 Ų421.1 Ų21.13%0.02613%0.125CC..  trans-66.8143.2-178.3-16.130.4000112.7V438 P470 N503V438-P501 VanDerWaalsContact CG2-CA 3.48Å; V438-P501 HydrophobicContact CG2-CB 4.34Å; P470-P501 HydrophobicContact CG-CB 3.85Å; P470-P501 HydrophobicContact CG-CG 3.82Å; P501-N503 PolarHBondContact O-N 2.95Å
502G91.8Very high93.9Very high37 Ų3715 Ų1538%0.3819%0.092SC..SBendtrans-64.5-19179.300000114.8N389 P504N389-G502 PolarHBondContact ND2-O 3.45Å; G502-P504 WeakPolarHBondContact O-CD 3.45Å
503N92.5Very high95.1Very high70 Ų7012.8 Ų12.837%0.3748%0.077SC..SBendtrans-68122.9174.2-89.8-31.9000111.1P501 V505 S506 C507 S582P501-N503 PolarHBondContact O-N 2.95Å; N503-V505 PolarHBondContact O-N 2.93Å; N503-S506 WeakPolarHBondContact CB-OG 3.26Å; N503-S506 WeakPolarHBondContact O-CA 3.23Å; N503-S506 VanDerWaalsContact O-CB 3.25Å; N503-S506 WeakPolarHBondContact O-CB 3.36Å; N503-S506 PolarHBondContact O-N 2.86Å; N503-C507 PolarHBondContact O-N 2.81Å; N503-S582 WeakPolarHBondContact CB-O 3.49Å; N503-S582 PolarHBondContact ND2-OG 2.77Å; N503-S582 VanDerWaalsContact ND2-OG 3.1Å
504P93.5Very high95.7Very high20 Ų2010.2 Ų10.213%0.137%0.066CC..Hα-helixtrans-57.2-42.5-168.6-29.734.7000116.5N389 G502 S506 C507 Y508 L585N389-P504 WeakPolarHBondContact OD1-CA 3.22Å; N389-P504 WeakPolarHBondContact OD1-CB 3.47Å; G502-P504 WeakPolarHBondContact O-CD 3.45Å; P504-S506 VanDerWaalsContact C-N 3.29Å; P504-S506 PolarHBondContact O-N 3.01Å; P504-C507 WeakPolarHBondContact O-CB 3.1Å; P504-C507 PolarHBondContact O-N 2.77Å; P504-Y508 PolarHBondContact O-N 3.31Å; P504-L585 HydrophobicContact CB-CB 3.87Å; P504-L585 HydrophobicContact CB-CD1 3.93Å; P504-L585 HydrophobicContact CB-CD2 4.3Å; P504-L585 HydrophobicContact CB-CG 4.24Å
505V94.5Very high96Very high0 Ų08.8 Ų8.80%06%0.056CC..Hα-helixtrans-66.7-37.6177.1179.90000110.7P467 N503 C507 Y508 V509 S582 C584 S587P467-V505 HydrophobicContact CG-CG1 3.92Å; N503-V505 PolarHBondContact O-N 2.93Å; V505-C507 VanDerWaalsContact C-N 3.35Å; V505-Y508 PolarHBondContact O-N 2.88Å; V505-V509 HydrophobicContact CG1-CG2 4.16Å; V505-V509 WeakPolarHBondContact O-CB 3.27Å; V505-V509 VanDerWaalsContact O-CG2 3.29Å; V505-V509 WeakPolarHBondContact O-CG2 3.47Å; V505-V509 PolarHBondContact O-N 3.24Å; V505-S582 VanDerWaalsContact CB-O 3.25Å; V505-S582 WeakPolarHBondContact CB-O 3.29Å; V505-S582 WeakPolarHBondContact CG2-O 3.37Å; V505-S582 PolarHBondContact N-O 2.82Å; V505-S582 VanDerWaalsContact N-O 3.11Å; V505-C584 WeakPolarHBondContact CG2-O 3.48Å; V505-S587 WeakPolarHBondContact CG2-OG 3.39Å
506S95.1Very high96.1Very high5 Ų58.7 Ų8.74%0.0356%0.055CC..Hα-helixtrans-64.3-45.4178.9-47.60000109.9P467 N503 P504 Y508 V509 T510P467-S506 WeakPolarHBondContact CB-OG 3.09Å; N503-S506 WeakPolarHBondContact CB-OG 3.26Å; N503-S506 WeakPolarHBondContact O-CA 3.23Å; N503-S506 VanDerWaalsContact O-CB 3.25Å; N503-S506 WeakPolarHBondContact O-CB 3.36Å; N503-S506 PolarHBondContact O-N 2.86Å; P504-S506 VanDerWaalsContact C-N 3.29Å; P504-S506 PolarHBondContact O-N 3.01Å; S506-Y508 PolarHBondContact O-N 2.9Å; S506-V509 PolarHBondContact O-N 2.78Å; S506-T510 VanDerWaalsContact O-CB 3.28Å; S506-T510 WeakPolarHBondContact O-CB 3.3Å; S506-T510 WeakPolarHBondContact O-CG2 3.37Å; S506-T510 PolarHBondContact O-N 2.8Å; S506-T510 PolarHBondContact O-OG1 2.96Å
507C95.7Very high96.2Very high0 Ų08.7 Ų8.70%06%0.056CC..Hα-helixtrans-55.7-49.3173.6-176.90000111.3N503 P504 V505 T510 A511N503-C507 PolarHBondContact O-N 2.81Å; P504-C507 WeakPolarHBondContact O-CB 3.1Å; P504-C507 PolarHBondContact O-N 2.77Å; V505-C507 VanDerWaalsContact C-N 3.35Å; C507-T510 PolarHBondContact O-OG1 2.97Å; C507-T510 VanDerWaalsContact O-OG1 3.14Å; C507-A511 WeakPolarHBondContact O-CB 3.24Å; C507-A511 PolarHBondContact O-N 3.07Å
508Y95.9Very high96.2Very high24 Ų248.7 Ų8.79%0.0946%0.056CC..Hα-helixtrans-61.2-48.7179.3-175.8-96.4000113V392 L396 P504 V505 S506 A511 H512 C588 I619V392-Y508 HydrophobicContact CG1-CD2 3.78Å; L396-Y508 HydrophobicContact CD1-CE2 4.43Å; L396-Y508 HydrophobicContact CD2-CD2 4.4Å; L396-Y508 HydrophobicContact CD2-CE2 4.44Å; P504-Y508 PolarHBondContact O-N 3.31Å; V505-Y508 PolarHBondContact O-N 2.88Å; S506-Y508 PolarHBondContact O-N 2.9Å; Y508-A511 PolarHBondContact O-N 2.85Å; Y508-H512 AromaticContact CD1-ND1 3.93Å; Y508-H512 AromaticContact CE1-CE1 3.5Å; Y508-H512 VanDerWaalsContact CE1-CE1 3.5Å; Y508-H512 WeakPolarHBondContact CE1-CE1 3.37Å; Y508-H512 AromaticContact CE1-ND1 3.77Å; Y508-H512 AromaticContact CE2-CE1 3.5Å; Y508-H512 AromaticContact CZ-CE1 3.21Å; Y508-H512 AromaticContact CZ-ND1 3.94Å; Y508-H512 PolarHBondContact O-N 2.94Å; Y508-H512 PolarHBondContact O-ND1 2.93Å; Y508-H512 PolarHBondContact OH-CE1 2.77Å; Y508-C588 HydrophobicContact CD1-CB 4.36Å; Y508-C588 HydrophobicContact CE1-CB 4.36Å; Y508-I619 HydrophobicContact CE1-CD1 3.79Å
509V96.7Very high96.1Very high0 Ų08.8 Ų8.80%06%0.056CC..Hα-helixtrans-64.9-44.7-179.4167.70000111.1M465 P467 V505 S506 A511 H512 L513 Y551 L594M465-V509 HydrophobicContact CE-CG1 4.17Å; P467-V509 HydrophobicContact CG-CB 4.08Å; P467-V509 HydrophobicContact CG-CG1 4.3Å; P467-V509 HydrophobicContact CG-CG2 3.89Å; V505-V509 HydrophobicContact CG1-CG2 4.16Å; V505-V509 WeakPolarHBondContact O-CB 3.27Å; V505-V509 VanDerWaalsContact O-CG2 3.29Å; V505-V509 WeakPolarHBondContact O-CG2 3.47Å; V505-V509 PolarHBondContact O-N 3.24Å; S506-V509 PolarHBondContact O-N 2.78Å; V509-A511 VanDerWaalsContact C-N 3.34Å; V509-A511 PolarHBondContact O-N 2.89Å; V509-H512 PolarHBondContact O-N 2.96Å; V509-L513 HydrophobicContact CG1-CD1 3.65Å; V509-L513 HydrophobicContact CG1-CG 4.36Å; V509-L513 WeakPolarHBondContact O-CG 3.41Å; V509-L513 PolarHBondContact O-N 3.44Å; V509-Y551 HydrophobicContact CG1-CG 4.48Å; V509-L594 HydrophobicContact CG1-CD1 4.27Å; V509-L594 HydrophobicContact CG2-CD1 4.49Å; V509-L594 HydrophobicContact CG2-CD2 3.95Å
510T97.5Very high96.1Very high0 Ų010.2 Ų10.20%06%0.061CC..Hα-helixtrans-70.5-30.4-178.455.60000112.2M465 T471 S506 C507 L513 F514M465-T510 HydrophobicContact CE-CG2 4.36Å; M465-T510 HydrophobicContact SD-CG2 4.33Å; T471-T510 HydrophobicContact CG2-CG2 4.49Å; T471-T510 WeakPolarHBondContact OG1-CG2 3.49Å; S506-T510 VanDerWaalsContact O-CB 3.28Å; S506-T510 WeakPolarHBondContact O-CB 3.3Å; S506-T510 WeakPolarHBondContact O-CG2 3.37Å; S506-T510 PolarHBondContact O-N 2.8Å; S506-T510 PolarHBondContact O-OG1 2.96Å; C507-T510 PolarHBondContact O-OG1 2.97Å; C507-T510 VanDerWaalsContact O-OG1 3.14Å; T510-L513 PolarHBondContact O-N 3.18Å; T510-F514 HydrophobicContact CG2-CD2 4.33Å; T510-F514 HydrophobicContact CG2-CE2 4.12Å; T510-F514 WeakPolarHBondContact O-CB 3.28Å; T510-F514 WeakPolarHBondContact O-CD2 3.39Å; T510-F514 PolarHBondContact O-N 2.94Å
511A97.9Very high96.1Very high3 Ų312 Ų123%0.0257%0.069CC..Iπ-helixtrans-61.9-42169.300000112.1L393 L396 L500 C507 Y508 V509 V515 L516L393-A511 HydrophobicContact CD2-CB 3.68Å; L396-A511 HydrophobicContact CD2-CB 3.79Å; L500-A511 HydrophobicContact CD1-CB 4.31Å; C507-A511 WeakPolarHBondContact O-CB 3.24Å; C507-A511 PolarHBondContact O-N 3.07Å; Y508-A511 PolarHBondContact O-N 2.85Å; V509-A511 VanDerWaalsContact C-N 3.34Å; V509-A511 PolarHBondContact O-N 2.89Å; A511-V515 PolarHBondContact O-N 2.87Å; A511-L516 WeakPolarHBondContact O-CG 3.48Å; A511-L516 PolarHBondContact O-N 3.36Å
512H97.8Very high96.1Very high3 Ų312.2 Ų12.21%0.0147%0.07CC..Iπ-helixtrans-68.5-34.8175.7-74.684.6000113.6L396 Y508 V509 P517 F532 L594 I619L396-H512 VanDerWaalsContact CD1-CE1 3.46Å; L396-H512 WeakPolarHBondContact CD1-CE1 3.34Å; Y508-H512 AromaticContact CD1-ND1 3.93Å; Y508-H512 AromaticContact CE1-CE1 3.5Å; Y508-H512 VanDerWaalsContact CE1-CE1 3.5Å; Y508-H512 WeakPolarHBondContact CE1-CE1 3.37Å; Y508-H512 AromaticContact CE1-ND1 3.77Å; Y508-H512 AromaticContact CE2-CE1 3.5Å; Y508-H512 AromaticContact CZ-CE1 3.21Å; Y508-H512 AromaticContact CZ-ND1 3.94Å; Y508-H512 PolarHBondContact O-N 2.94Å; Y508-H512 PolarHBondContact O-ND1 2.93Å; Y508-H512 PolarHBondContact OH-CE1 2.77Å; V509-H512 PolarHBondContact O-N 2.96Å; H512-P517 VanDerWaalsContact O-CD 3.23Å; H512-P517 WeakPolarHBondContact O-CD 3.27Å; H512-P517 WeakPolarHBondContact O-CG 3.2Å; H512-F532 WeakPolarHBondContact O-CD2 3.03Å; H512-F532 WeakPolarHBondContact O-CE2 3.47Å; H512-L594 HydrophobicContact CB-CD1 4.27Å; H512-I619 HydrophobicContact CB-CG2 4.12Å; H512-I619 VanDerWaalsContact CD2-CB 3.5Å; H512-I619 WeakPolarHBondContact CD2-CB 3.4Å
513L98Very high96.2Very high12 Ų1211.3 Ų11.36%0.0636%0.057CC..Iπ-helixtrans-87.7-23.1-175.6-66.9175.1000113.9L152 M465 V509 T510 P517 Y551 I617L152-L513 VanDerWaalsContact CD2-O 3.24Å; L152-L513 WeakPolarHBondContact CD2-O 3.44Å; M465-L513 HydrophobicContact CE-CD1 3.31Å; V509-L513 HydrophobicContact CG1-CD1 3.65Å; V509-L513 HydrophobicContact CG1-CG 4.36Å; V509-L513 WeakPolarHBondContact O-CG 3.41Å; V509-L513 PolarHBondContact O-N 3.44Å; T510-L513 PolarHBondContact O-N 3.18Å; L513-P517 WeakPolarHBondContact O-CG 3.26Å; L513-Y551 HydrophobicContact CD1-CD1 3.66Å; L513-Y551 HydrophobicContact CD1-CD2 3.98Å; L513-Y551 HydrophobicContact CD1-CE1 3.89Å; L513-Y551 HydrophobicContact CD1-CE2 4.21Å; L513-Y551 HydrophobicContact CD1-CG 3.7Å; L513-Y551 HydrophobicContact CD2-CD1 4.06Å; L513-Y551 HydrophobicContact CD2-CE1 4.01Å; L513-Y551 HydrophobicContact CG-CD1 4.49Å; L513-I617 HydrophobicContact CD2-CD1 3.58Å
514F98.3Very high96.2Very high0 Ų010.9 Ų10.90%05%0.054CC..Iπ-helixtrans-129-50.2-172.6-55.5-57000113.8V148 A151 L152 I155 V463 M465 T471 F498 T510 L518V148-F514 HydrophobicContact CG1-CE1 3.95Å; V148-F514 HydrophobicContact CG1-CZ 4.16Å; V148-F514 HydrophobicContact CG2-CZ 4.36Å; A151-F514 HydrophobicContact CB-CE1 3.86Å; A151-F514 HydrophobicContact CB-CZ 4.44Å; L152-F514 HydrophobicContact CD2-CD1 4.2Å; L152-F514 HydrophobicContact CG-CD1 4.3Å; L152-F514 HydrophobicContact CG-CE1 4.39Å; I155-F514 HydrophobicContact CD1-CB 3.76Å; I155-F514 HydrophobicContact CD1-CD1 3.72Å; I155-F514 HydrophobicContact CD1-CG 4.05Å; V463-F514 HydrophobicContact CG1-CZ 4.11Å; V463-F514 HydrophobicContact CG2-CZ 4.34Å; M465-F514 HydrophobicContact CE-CE2 4.27Å; M465-F514 HydrophobicContact CE-CZ 4.41Å; M465-F514 HydrophobicContact SD-CE2 3.65Å; M465-F514 HydrophobicContact SD-CZ 3.73Å; T471-F514 HydrophobicContact CG2-CD2 3.85Å; T471-F514 HydrophobicContact CG2-CE2 4.08Å; F498-F514 HydrophobicContact CD1-CB 4.32Å; F498-F514 HydrophobicContact CE1-CB 3.94Å; T510-F514 HydrophobicContact CG2-CD2 4.33Å; T510-F514 HydrophobicContact CG2-CE2 4.12Å; T510-F514 WeakPolarHBondContact O-CB 3.28Å; T510-F514 WeakPolarHBondContact O-CD2 3.39Å; T510-F514 PolarHBondContact O-N 2.94Å; F514-L518 PolarHBondContact O-N 3.35Å
515V98.2Very high96.2Very high2 Ų212.4 Ų12.41%0.0126%0.057CC..Iπ-helixtrans-70.1-54.4-175.8178.80000111.1L397 I433 F498 L500 A511 L518 L519L397-V515 HydrophobicContact CD2-CG1 4.4Å; I433-V515 HydrophobicContact CD1-CG1 3.6Å; I433-V515 HydrophobicContact CD1-CG2 4.34Å; I433-V515 HydrophobicContact CG1-CG1 4.44Å; F498-V515 HydrophobicContact CB-CG2 4.1Å; F498-V515 HydrophobicContact CD1-CG2 3.95Å; F498-V515 HydrophobicContact CD2-CG2 3.98Å; F498-V515 HydrophobicContact CE1-CG2 4.36Å; F498-V515 HydrophobicContact CE2-CG2 4.38Å; F498-V515 HydrophobicContact CG-CG2 3.74Å; L500-V515 HydrophobicContact CD1-CG2 4.29Å; L500-V515 HydrophobicContact CD2-CG2 4.38Å; A511-V515 PolarHBondContact O-N 2.87Å; V515-L518 WeakPolarHBondContact O-CB 3.28Å; V515-L518 PolarHBondContact O-N 3.43Å; V515-L519 HydrophobicContact CG1-CD1 4.11Å; V515-L519 WeakPolarHBondContact O-CG 3.38Å; V515-L519 PolarHBondContact O-N 3.06Å; V515-L519 VanDerWaalsContact O-N 3.1Å
516L97.9Very high96.2Very high2 Ų214.7 Ų14.71%0.017%0.072CC..Hα-helixtrans-64.1-38.7-177.5-67.3175.7000112.2L396 L397 H400 Y402 A511 L519 R520 F532L396-L516 HydrophobicContact CD1-CD1 4.26Å; L396-L516 HydrophobicContact CD2-CD1 4.2Å; L396-L516 HydrophobicContact CG-CD1 4.15Å; L397-L516 HydrophobicContact CD2-CD2 4.24Å; H400-L516 HydrophobicContact CB-CD2 4Å; H400-L516 WeakPolarHBondContact CD2-CD1 3.39Å; H400-L516 WeakPolarHBondContact NE2-CD1 3.42Å; Y402-L516 HydrophobicContact CD2-CD2 4.3Å; Y402-L516 HydrophobicContact CE2-CD2 4.03Å; A511-L516 WeakPolarHBondContact O-CG 3.48Å; A511-L516 PolarHBondContact O-N 3.36Å; L516-L519 HydrophobicContact CD2-CD1 4.27Å; L516-L519 PolarHBondContact O-N 2.95Å; L516-R520 WeakPolarHBondContact O-CB 3.34Å; L516-R520 VanDerWaalsContact O-CG 3.24Å; L516-R520 WeakPolarHBondContact O-CG 2.93Å; L516-R520 PolarHBondContact O-N 2.63Å; L516-F532 HydrophobicContact CB-CE2 3.73Å; L516-F532 HydrophobicContact CB-CZ 4.05Å; L516-F532 HydrophobicContact CD1-CE2 3.93Å; L516-F532 HydrophobicContact CD1-CZ 3.79Å
517P97.7Very high96.1Very high1 Ų118.5 Ų18.51%0.00610%0.097CC..Hα-helixtrans-61.2-40.2172.4-30.239.6000114.4L152 F156 H512 L513 L519 R520 K521 W530L152-P517 HydrophobicContact CD2-CB 4.18Å; F156-P517 HydrophobicContact CE1-CB 4.14Å; F156-P517 HydrophobicContact CZ-CB 3.88Å; H512-P517 VanDerWaalsContact O-CD 3.23Å; H512-P517 WeakPolarHBondContact O-CD 3.27Å; H512-P517 WeakPolarHBondContact O-CG 3.2Å; L513-P517 WeakPolarHBondContact O-CG 3.26Å; P517-L519 VanDerWaalsContact C-N 3.35Å; P517-L519 PolarHBondContact O-N 2.83Å; P517-R520 WeakPolarHBondContact O-CB 3.45Å; P517-R520 PolarHBondContact O-N 2.88Å; P517-K521 PolarHBondContact O-N 3.34Å; P517-W530 VanDerWaalsContact CA-O 3.26Å; P517-W530 WeakPolarHBondContact CA-O 3.25Å; P517-W530 WeakPolarHBondContact CB-O 3.33Å
518L97.1Very high96.1Very high0 Ų025.7 Ų25.70%013%0.13CC..Hα-helixtrans-58.8-47.4172.8173.974.2000111.2I155 C159 I431 L496 F498 F514 V515 R520 K521 L522I155-L518 HydrophobicContact CG2-CB 3.85Å; I155-L518 HydrophobicContact CG2-CD1 3.75Å; I155-L518 HydrophobicContact CG2-CG 4.26Å; C159-L518 HydrophobicContact CB-CD1 3.3Å; C159-L518 WeakPolarHBondContact SG-CD1 3.44Å; I431-L518 HydrophobicContact CD1-CD2 4.03Å; L496-L518 HydrophobicContact CD1-CD1 4.05Å; L496-L518 HydrophobicContact CD1-CD2 3.67Å; L496-L518 HydrophobicContact CD1-CG 4.46Å; F498-L518 HydrophobicContact CE2-CD2 3.41Å; F498-L518 VanDerWaalsContact CE2-CD2 3.41Å; F498-L518 HydrophobicContact CZ-CB 4.12Å; F498-L518 HydrophobicContact CZ-CD2 3.55Å; F498-L518 HydrophobicContact CZ-CG 4.41Å; F514-L518 PolarHBondContact O-N 3.35Å; V515-L518 WeakPolarHBondContact O-CB 3.28Å; V515-L518 PolarHBondContact O-N 3.43Å; L518-R520 VanDerWaalsContact C-N 3.29Å; L518-R520 PolarHBondContact O-N 3.14Å; L518-K521 WeakPolarHBondContact O-CB 2.81Å; L518-K521 PolarHBondContact O-N 2.79Å; L518-L522 HydrophobicContact CD1-CD1 4.5Å; L518-L522 HydrophobicContact CG-CD1 4.13Å; L518-L522 PolarHBondContact O-N 3.04Å
519L96.5Very high96Very high2 Ų228.6 Ų28.61%0.0115%0.145CC..Hα-helixtrans-64.6-37.3-179.7-64.4170.1000111.5I364 L397 Y402 I431 V515 L516 P517 K521 L522 D523I364-L519 HydrophobicContact CD1-CD1 3.78Å; I364-L519 HydrophobicContact CD1-CD2 3.75Å; I364-L519 HydrophobicContact CD1-CG 4.45Å; I364-L519 HydrophobicContact CG1-CD2 4.39Å; L397-L519 HydrophobicContact CD2-CD1 3.57Å; Y402-L519 HydrophobicContact CD1-CB 4.45Å; Y402-L519 HydrophobicContact CD1-CD1 4.37Å; Y402-L519 HydrophobicContact CD2-CD1 3.75Å; Y402-L519 HydrophobicContact CE1-CB 3.73Å; Y402-L519 HydrophobicContact CE1-CD1 4.4Å; Y402-L519 HydrophobicContact CE1-CG 4.47Å; Y402-L519 HydrophobicContact CE2-CB 3.8Å; Y402-L519 HydrophobicContact CE2-CD1 3.74Å; Y402-L519 HydrophobicContact CE2-CG 4.41Å; Y402-L519 HydrophobicContact CG-CD1 4.07Å; Y402-L519 VanDerWaalsContact OH-C 3.3Å; Y402-L519 VanDerWaalsContact OH-CB 3.29Å; Y402-L519 WeakPolarHBondContact OH-CB 3.44Å; I431-L519 HydrophobicContact CD1-CD2 3.43Å; I431-L519 VanDerWaalsContact CD1-CD2 3.43Å; V515-L519 HydrophobicContact CG1-CD1 4.11Å; V515-L519 WeakPolarHBondContact O-CG 3.38Å; V515-L519 PolarHBondContact O-N 3.06Å; V515-L519 VanDerWaalsContact O-N 3.1Å; L516-L519 HydrophobicContact CD2-CD1 4.27Å; L516-L519 PolarHBondContact O-N 2.95Å; P517-L519 VanDerWaalsContact C-N 3.35Å; P517-L519 PolarHBondContact O-N 2.83Å; L519-K521 VanDerWaalsContact C-N 3.31Å; L519-K521 PolarHBondContact O-N 2.94Å; L519-L522 WeakPolarHBondContact O-CB 3.39Å; L519-L522 PolarHBondContact O-N 3.34Å; L519-L522 VanDerWaalsContact O-N 3.12Å; L519-D523 PolarHBondContact O-N 3.37Å
520R95.9Very high96Very high29 Ų2930.9 Ų30.911%0.10915%0.153CC..Hα-helixtrans-62.5-36.2174-76.7172.973.11106112.3Y402 L516 P517 L518 D523 R525 E529 W530Y402-R520 PolarHBondContact OH-N 2.78Å; L516-R520 WeakPolarHBondContact O-CB 3.34Å; L516-R520 VanDerWaalsContact O-CG 3.24Å; L516-R520 WeakPolarHBondContact O-CG 2.93Å; L516-R520 PolarHBondContact O-N 2.63Å; P517-R520 WeakPolarHBondContact O-CB 3.45Å; P517-R520 PolarHBondContact O-N 2.88Å; L518-R520 VanDerWaalsContact C-N 3.29Å; L518-R520 PolarHBondContact O-N 3.14Å; R520-D523 WeakPolarHBondContact O-CB 3.36Å; R520-D523 PolarHBondContact O-N 2.71Å; R520-R525 VanDerWaalsContact NH2-NH1 3.14Å; R520-R525 VanDerWaalsContact O-CB 3.27Å; R520-R525 WeakPolarHBondContact O-CB 3.31Å; R520-R525 WeakPolarHBondContact O-CG 3.25Å; R520-R525 PolarHBondContact O-N 3.11Å; R520-E529 VanDerWaalsContact CZ-O 3.25Å; R520-E529 PolarHBondContact NE-O 3.3Å; R520-E529 PolarHBondContact NH2-O 2.96Å; R520-W530 WeakPolarHBondContact CD-O 3.24Å; R520-W530 PolarHBondContact NE-O 3.38Å
521K95.3Very high96Very high38 Ų3833.3 Ų33.317%0.16517%0.17CC..Hα-helixtrans-64.4-44.4170.1173.5176.5174.9177.30111.8F156 C159 P517 L518 L519 D523 L524 W530F156-K521 HydrophobicContact CB-CD 4.17Å; F156-K521 HydrophobicContact CD1-CB 4.32Å; F156-K521 HydrophobicContact CD1-CD 3.75Å; F156-K521 HydrophobicContact CE1-CB 4.36Å; F156-K521 HydrophobicContact CG-CD 4.27Å; F156-K521 PolarHBondContact O-NZ 2.86Å; C159-K521 HydrophobicContact CB-CD 4.46Å; C159-K521 WeakPolarHBondContact O-CE 3.15Å; C159-K521 PolarHBondContact O-NZ 3.18Å; P517-K521 PolarHBondContact O-N 3.34Å; L518-K521 WeakPolarHBondContact O-CB 2.81Å; L518-K521 PolarHBondContact O-N 2.79Å; L519-K521 VanDerWaalsContact C-N 3.31Å; L519-K521 PolarHBondContact O-N 2.94Å; K521-D523 PolarHBondContact O-N 2.83Å; K521-L524 PolarHBondContact O-N 3.13Å; K521-W530 HydrophobicContact CB-CD2 3.82Å; K521-W530 HydrophobicContact CB-CE3 4.48Å; K521-W530 HydrophobicContact CB-CG 3.92Å; K521-W530 HydrophobicContact CB-CZ2 4.38Å; K521-W530 HydrophobicContact CD-CD2 4.18Å; K521-W530 HydrophobicContact CD-CE3 4.15Å; K521-W530 HydrophobicContact CD-CH2 3.73Å; K521-W530 HydrophobicContact CD-CZ2 3.74Å; K521-W530 HydrophobicContact CD-CZ3 3.94Å; K521-W530 HydrophobicContact CG-CD2 4.04Å; K521-W530 HydrophobicContact CG-CH2 4.23Å; K521-W530 HydrophobicContact CG-CZ2 3.7Å
522L94.2Very high95.9Very high9 Ų934.2 Ų34.25%0.04717%0.173CC..Hα-helixtrans-65.1-26.1178.9-73.8164.5000113.1C159 F161 M163 I431 L518 L519 L524C159-L522 WeakPolarHBondContact SG-CD2 3.45Å; C159-L522 VanDerWaalsContact SG-CG 3.58Å; F161-L522 HydrophobicContact CD2-CD2 4.08Å; F161-L522 HydrophobicContact CE2-CD2 3.57Å; F161-L522 HydrophobicContact CZ-CD2 4.09Å; M163-L522 HydrophobicContact CG-CD2 4.27Å; M163-L522 HydrophobicContact SD-CD2 4.35Å; I431-L522 HydrophobicContact CD1-CD1 3.99Å; L518-L522 HydrophobicContact CD1-CD1 4.5Å; L518-L522 HydrophobicContact CG-CD1 4.13Å; L518-L522 PolarHBondContact O-N 3.04Å; L519-L522 WeakPolarHBondContact O-CB 3.39Å; L519-L522 PolarHBondContact O-N 3.34Å; L519-L522 VanDerWaalsContact O-N 3.12Å; L522-L524 PolarHBondContact O-N 3.11Å
523D93.7Very high95.8Very high18 Ų1837.8 Ų37.810%0.09620%0.197CC..THydrogen-bonded Turntrans-72.710.2169.8-85.54.3000113.7V177 R309 Y402 L519 R520 K521 R525V177-D523 HydrophobicContact CG2-CB 3.99Å; R309-D523 IonicContact CZ-OD2 3.36Å; R309-D523 IonicContact NE-OD2 3.08Å; R309-D523 IonicContact NH2-OD2 3.06Å; R309-D523 PolarHBondContact NH2-OD2 3.17Å; Y402-D523 PolarHBondContact OH-OD2 3.39Å; L519-D523 PolarHBondContact O-N 3.37Å; R520-D523 WeakPolarHBondContact O-CB 3.36Å; R520-D523 PolarHBondContact O-N 2.71Å; K521-D523 PolarHBondContact O-N 2.83Å; D523-R525 HydrophobicContact CB-CG 4.42Å; D523-R525 PolarHBondContact O-N 3.11Å
524L93.8Very high95.6Very high60 Ų6040.5 Ų40.531%0.31422%0.217SC..THydrogen-bonded Turntrans57.925.9-177.8-55.8179.5000114.5R306 L359 K521 L522R306-L524 HydrophobicContact CG-CD1 3.79Å; L359-L524 HydrophobicContact CD1-CB 4.43Å; L359-L524 HydrophobicContact CD1-CD1 3.8Å; L359-L524 HydrophobicContact CD1-CG 3.75Å; L359-L524 HydrophobicContact CD2-CD1 4.09Å; L359-L524 HydrophobicContact CG-CD1 4.48Å; K521-L524 PolarHBondContact O-N 3.13Å; L522-L524 PolarHBondContact O-N 3.11Å
525R93.2Very high95.4Very high52 Ų5243.1 Ų43.120%0.19623%0.23CC..  trans-64.2149.9171.3-67.6-171.8-176.2-119.43.8110.5R520 D523 E529 W530R520-R525 VanDerWaalsContact NH2-NH1 3.14Å; R520-R525 VanDerWaalsContact O-CB 3.27Å; R520-R525 WeakPolarHBondContact O-CB 3.31Å; R520-R525 WeakPolarHBondContact O-CG 3.25Å; R520-R525 PolarHBondContact O-N 3.11Å; D523-R525 HydrophobicContact CB-CG 4.42Å; D523-R525 PolarHBondContact O-N 3.11Å; R525-E529 HydrophobicContact CB-CB 4.09Å; R525-E529 IonicContact NH1-OE2 3.56Å; R525-E529 PolarHBondContact NH1-OE2 2.93Å; R525-E529 VanDerWaalsContact NH1-OE2 3.1Å; R525-W530 PolarHBondContact O-NE1 3.39Å
526P93.5Very high95.2Very high49 Ų4951 Ų5132%0.31826%0.259SS..  trans-64.8153173.431.8-37.4000110.5E528 E529 W530P526-E528 VanDerWaalsContact C-N 3.26Å; P526-E528 HydrophobicContact CB-CG 4.42Å; P526-E528 WeakPolarHBondContact CB-OE1 3.24Å; P526-E528 HydrophobicContact CG-CG 4.34Å; P526-E528 PolarHBondContact O-N 3.02Å; P526-E528 VanDerWaalsContact O-N 3.15Å; P526-E529 HydrophobicContact CG-CB 4.09Å; P526-E529 HydrophobicContact CG-CG 3.96Å; P526-E529 WeakPolarHBondContact O-CB 3.26Å; P526-E529 PolarHBondContact O-N 2.94Å; P526-W530 VanDerWaalsContact O-CD1 3.25Å; P526-W530 PolarHBondContact O-NE1 3.47Å
527P94Very high94.9Very high84 Ų8450.9 Ų50.955%0.54526%0.259SS..G310 helixtrans-51.4-38.1-173.7-29.336.4000115.6E529 W530P527-E529 PolarHBondContact O-N 3.25Å; P527-W530 HydrophobicContact CB-CD2 4.45Å; P527-W530 HydrophobicContact CB-CH2 4.3Å; P527-W530 HydrophobicContact CB-CZ2 4.15Å; P527-W530 HydrophobicContact CG-CH2 4.29Å; P527-W530 HydrophobicContact CG-CZ2 3.94Å; P527-W530 PolarHBondContact O-N 3.4Å
528E94.3Very high94.7Very high152 Ų15251.4 Ų51.471%0.7126%0.261SS*.G310 helixtrans-63.5-18.1176.859.7-90.4-153.700114P526P526-E528 VanDerWaalsContact C-N 3.26Å; P526-E528 HydrophobicContact CB-CG 4.42Å; P526-E528 WeakPolarHBondContact CB-OE1 3.24Å; P526-E528 HydrophobicContact CG-CG 4.34Å; P526-E528 PolarHBondContact O-N 3.02Å; P526-E528 VanDerWaalsContact O-N 3.15Å
529E94.7Very high94.4Very high84 Ų8451.4 Ų51.439%0.39326%0.261SS..G310 helixtrans-106.20.7-179.5-75.6-167.6-148.700114.1R520 R525 P526 P527 C531R520-E529 VanDerWaalsContact CZ-O 3.25Å; R520-E529 PolarHBondContact NE-O 3.3Å; R520-E529 PolarHBondContact NH2-O 2.96Å; R525-E529 HydrophobicContact CB-CB 4.09Å; R525-E529 IonicContact NH1-OE2 3.56Å; R525-E529 PolarHBondContact NH1-OE2 2.93Å; R525-E529 VanDerWaalsContact NH1-OE2 3.1Å; P526-E529 HydrophobicContact CG-CB 4.09Å; P526-E529 HydrophobicContact CG-CG 3.96Å; P526-E529 WeakPolarHBondContact O-CB 3.26Å; P526-E529 PolarHBondContact O-N 2.94Å; P527-E529 PolarHBondContact O-N 3.25Å; E529-C531 CarbonylContact C-O 3.54Å
530W96.3Very high94.1Very high48 Ų4852.5 Ų52.518%0.18227%0.266CS..THydrogen-bonded Turntrans-63.1-48.3177.1-65-6.7000110.3F156 P517 R520 K521 R525 P526 P527F156-W530 HydrophobicContact CB-CE3 4.28Å; F156-W530 HydrophobicContact CB-CZ3 3.81Å; F156-W530 HydrophobicContact CD1-CD2 4.45Å; F156-W530 AromaticContact CD1-CE3 3.75Å; F156-W530 HydrophobicContact CD1-CE3 3.75Å; F156-W530 HydrophobicContact CD1-CZ3 4.13Å; F156-W530 AromaticContact CD2-CE3 3.53Å; F156-W530 HydrophobicContact CD2-CE3 3.53Å; F156-W530 AromaticContact CD2-CZ3 3.76Å; F156-W530 HydrophobicContact CD2-CZ3 3.76Å; F156-W530 HydrophobicContact CE1-CB 4.18Å; F156-W530 HydrophobicContact CE1-CD2 4.32Å; F156-W530 AromaticContact CE1-CE3 3.85Å; F156-W530 HydrophobicContact CE1-CE3 3.85Å; F156-W530 HydrophobicContact CE2-CB 4.5Å; F156-W530 AromaticContact CE2-CE3 3.64Å; F156-W530 HydrophobicContact CE2-CE3 3.64Å; F156-W530 HydrophobicContact CE2-CZ3 4.33Å; F156-W530 AromaticContact CG-CE3 3.58Å; F156-W530 HydrophobicContact CG-CE3 3.58Å; F156-W530 AromaticContact CG-CZ3 3.64Å; F156-W530 HydrophobicContact CG-CZ3 3.64Å; F156-W530 HydrophobicContact CZ-CB 3.83Å; F156-W530 HydrophobicContact CZ-CD2 4.39Å; F156-W530 AromaticContact CZ-CE3 3.79Å; F156-W530 HydrophobicContact CZ-CE3 3.79Å; F156-W530 HydrophobicContact CZ-CG 4.47Å; P517-W530 VanDerWaalsContact CA-O 3.26Å; P517-W530 WeakPolarHBondContact CA-O 3.25Å; P517-W530 WeakPolarHBondContact CB-O 3.33Å; R520-W530 WeakPolarHBondContact CD-O 3.24Å; R520-W530 PolarHBondContact NE-O 3.38Å; K521-W530 HydrophobicContact CB-CD2 3.82Å; K521-W530 HydrophobicContact CB-CE3 4.48Å; K521-W530 HydrophobicContact CB-CG 3.92Å; K521-W530 HydrophobicContact CB-CZ2 4.38Å; K521-W530 HydrophobicContact CD-CD2 4.18Å; K521-W530 HydrophobicContact CD-CE3 4.15Å; K521-W530 HydrophobicContact CD-CH2 3.73Å; K521-W530 HydrophobicContact CD-CZ2 3.74Å; K521-W530 HydrophobicContact CD-CZ3 3.94Å; K521-W530 HydrophobicContact CG-CD2 4.04Å; K521-W530 HydrophobicContact CG-CH2 4.23Å; K521-W530 HydrophobicContact CG-CZ2 3.7Å; R525-W530 PolarHBondContact O-NE1 3.39Å; P526-W530 VanDerWaalsContact O-CD1 3.25Å; P526-W530 PolarHBondContact O-NE1 3.47Å; P527-W530 HydrophobicContact CB-CD2 4.45Å; P527-W530 HydrophobicContact CB-CH2 4.3Å; P527-W530 HydrophobicContact CB-CZ2 4.15Å; P527-W530 HydrophobicContact CG-CH2 4.29Å; P527-W530 HydrophobicContact CG-CZ2 3.94Å; P527-W530 PolarHBondContact O-N 3.4Å
531C96.8Very high93.8Very high51 Ų5153.6 Ų53.635%0.34527%0.273SS..SBendtrans-78.7156.7173.3-65.90000111.5E529E529-C531 CarbonylContact C-O 3.54Å
532F96.6Very high93.6Very high23 Ų2354.7 Ų54.710%0.10129%0.285CS..PPolyproline II helixtrans-67.4147.4173-76.8-84.3000111.2H400 H512 L516 I617 V618H400-F532 AromaticContact CE1-CE1 3.62Å; H400-F532 AromaticContact CE1-CZ 3.54Å; H512-F532 WeakPolarHBondContact O-CD2 3.03Å; H512-F532 WeakPolarHBondContact O-CE2 3.47Å; L516-F532 HydrophobicContact CB-CE2 3.73Å; L516-F532 HydrophobicContact CB-CZ 4.05Å; L516-F532 HydrophobicContact CD1-CE2 3.93Å; L516-F532 HydrophobicContact CD1-CZ 3.79Å; F532-I617 HydrophobicContact CB-CG2 3.39Å; F532-I617 HydrophobicContact CG-CG2 4.38Å; F532-V618 WeakPolarHBondContact CB-O 3.5Å; F532-V618 WeakPolarHBondContact CD1-O 3.29Å
533P95.5Very high93.4Very high78 Ų7854.4 Ų54.451%0.50628%0.284SS..PPolyproline II helixtrans-63.4140.5-178.424.6-30.9000110.8V618P533-V618 HydrophobicContact CG-CB 4.25Å; P533-V618 PolarHBondContact O-N 3.37Å
534S94.4Very high93.3Very high69 Ų6960.5 Ų60.548%0.48331%0.31SS..EExtended strand (participates in β ladder)trans-106.3131.2175.8179.50000110A616S534-A616 CarbonylContact C-O 3.52Å; S534-A616 WeakPolarHBondContact CA-O 3.5Å
535I93.7Very high93.2Very high54 Ų5458.9 Ų58.928%0.27730%0.301SS..EExtended strand (participates in β ladder)trans-117162.1175.760.5168.6000110.4V537 L556 P570 L593 N615 A616 V618I535-V537 HydrophobicContact CD1-CG1 3.76Å; I535-V537 HydrophobicContact CG1-CG1 3.94Å; I535-L556 HydrophobicContact CD1-CD1 3.88Å; I535-P570 HydrophobicContact CD1-CG 4.43Å; I535-L593 HydrophobicContact CD1-CD2 4.1Å; I535-L593 HydrophobicContact CG1-CD2 4.5Å; I535-N615 CarbonylContact O-C 3.58Å; I535-N615 WeakPolarHBondContact O-CA 3.41Å; I535-A616 HydrophobicContact CG1-CB 4.45Å; I535-A616 PolarHBondContact N-O 2.92Å; I535-A616 PolarHBondContact O-N 2.91Å; I535-V618 HydrophobicContact CD1-CG2 3.86Å; I535-V618 HydrophobicContact CG1-CG2 3.78Å; I535-V618 HydrophobicContact CG2-CG2 4.02Å
536R93.8Very high93.1Very high167 Ų16756.9 Ų56.963%0.6330%0.295SS*.EExtended strand (participates in β ladder)trans-91.3130.5169.9-63.6-142.5-61.2174.9-1.9110V613 V614R536-V613 HydrophobicContact CB-CG1 3.76Å; R536-V613 HydrophobicContact CG-CG1 4.47Å; R536-V614 WeakPolarHBondContact CA-O 3.22Å
537V92.7Very high93Very high0 Ų059.1 Ų59.10%030%0.304CS..EExtended strand (participates in β ladder)trans-130.4144.2179.8-62.70000111.1I535 L556 P570 A572 L593 L595 V613 V614 A616I535-V537 HydrophobicContact CD1-CG1 3.76Å; I535-V537 HydrophobicContact CG1-CG1 3.94Å; V537-L556 HydrophobicContact CG1-CD1 3.98Å; V537-P570 CarbonylContact C-O 3.52Å; V537-P570 VanDerWaalsContact CA-O 3.26Å; V537-P570 WeakPolarHBondContact CA-O 3.42Å; V537-P570 HydrophobicContact CG1-CG 4.23Å; V537-A572 HydrophobicContact CB-CB 3.87Å; V537-A572 HydrophobicContact CG1-CB 4.5Å; V537-A572 HydrophobicContact CG2-CB 3.64Å; V537-L593 HydrophobicContact CG1-CD1 4.03Å; V537-L595 HydrophobicContact CG2-CD2 3.67Å; V537-V613 CarbonylContact O-C 3.58Å; V537-V613 VanDerWaalsContact O-CA 3.31Å; V537-V613 WeakPolarHBondContact O-CA 3.43Å; V537-V614 HydrophobicContact CG2-CG2 3.9Å; V537-V614 PolarHBondContact N-O 3.49Å; V537-V614 PolarHBondContact O-N 2.8Å; V537-A616 HydrophobicContact CG1-CB 4.06Å; V537-A616 HydrophobicContact CG2-CB 3.61Å
538R92.1Very high93Very high13 Ų1357 Ų575%0.04929%0.286CS..EExtended strand (participates in β ladder)trans-87.4127.8173.2-176.9173.9-67145.42.9110.3L540 Y564 Q566 V569 P570 C571 A572 G611 S612 V613R538-L540 PolarHBondContact O-N 3.45Å; R538-Y564 VanDerWaalsContact NH1-CG 3.35Å; R538-Q566 VanDerWaalsContact NH2-OE1 3.07Å; R538-V569 HydrophobicContact CB-CG1 4.3Å; R538-P570 PolarHBondContact N-O 3.04Å; R538-C571 CarbonylContact O-C 3.48Å; R538-C571 VanDerWaalsContact O-CA 3.24Å; R538-C571 WeakPolarHBondContact O-CA 3.49Å; R538-A572 PolarHBondContact O-N 2.74Å; R538-G611 WeakPolarHBondContact CG-O 3.45Å; R538-S612 CarbonylContact C-O 3.57Å; R538-S612 WeakPolarHBondContact CA-O 3.22Å; R538-V613 HydrophobicContact CB-CG2 4.45Å
539L92Very high93.1Very high0 Ų051 Ų510%026%0.259CS..EExtended strand (participates in β ladder)trans-71.1129.2176.4-62.2178000110.7H541 V543 L595 I608 G611 S612 V614L539-H541 VanDerWaalsContact C-N 3.3Å; L539-H541 WeakPolarHBondContact CB-O 3.31Å; L539-V543 HydrophobicContact CD1-CB 4.23Å; L539-V543 HydrophobicContact CD1-CG2 3.85Å; L539-V543 HydrophobicContact CD2-CG2 4.18Å; L539-L595 HydrophobicContact CD2-CD1 3.67Å; L539-L595 HydrophobicContact CD2-CD2 4.33Å; L539-I608 HydrophobicContact CD1-CB 4.03Å; L539-I608 HydrophobicContact CD1-CG2 3.53Å; L539-G611 PolarHBondContact O-N 3.09Å; L539-S612 PolarHBondContact N-O 3.28Å; L539-V614 HydrophobicContact CD1-CG1 3.98Å; L539-V614 HydrophobicContact CD1-CG2 4.46Å; L539-V614 HydrophobicContact CD2-CG2 3.72Å; L539-V614 HydrophobicContact CG-CG1 4.27Å; L539-V614 HydrophobicContact CG-CG2 4.02Å
540L90.3Very high93Very high24 Ų2447.2 Ų47.213%0.12624%0.242CC..SBendtrans-82-11.4173.4-70.7173.4000113.1R538 V557 K559 C571 A572 V610R538-L540 PolarHBondContact O-N 3.45Å; L540-V557 HydrophobicContact CD1-CB 4.04Å; L540-V557 HydrophobicContact CD1-CG1 4.2Å; L540-V557 HydrophobicContact CD1-CG2 4.15Å; L540-K559 HydrophobicContact CD2-CD 3.97Å; L540-C571 HydrophobicContact CD1-CB 3.84Å; L540-C571 HydrophobicContact CD2-CB 3.81Å; L540-C571 HydrophobicContact CG-CB 3.73Å; L540-A572 PolarHBondContact N-O 2.78Å; L540-V610 WeakPolarHBondContact O-CG2 2.94Å
541H88.9Confident93Very high52 Ų5245.8 Ų45.824%0.24124%0.237CC..SBendtrans-143.7156.4-174.8-44.8-71.5000109.6L539 S573 D575L539-H541 VanDerWaalsContact C-N 3.3Å; L539-H541 WeakPolarHBondContact CB-O 3.31Å; H541-S573 PolarHBondContact NE2-OG 3.26Å; H541-S573 VanDerWaalsContact NE2-OG 3.12Å; H541-D575 IonicContact CD2-OD1 2.78Å; H541-D575 PolarHBondContact CD2-OD1 3.35Å; H541-D575 IonicContact CD2-OD2 3.74Å; H541-D575 IonicContact CE1-OD1 3.03Å; H541-D575 PolarHBondContact CE1-OD1 3.12Å; H541-D575 IonicContact CE1-OD2 3.09Å; H541-D575 PolarHBondContact CE1-OD2 2.95Å; H541-D575 IonicContact CG-OD1 2.8Å; H541-D575 IonicContact CG-OD2 3.05Å; H541-D575 VanDerWaalsContact ND1-CG 3.34Å; H541-D575 IonicContact ND1-OD1 2.77Å; H541-D575 PolarHBondContact ND1-OD1 3.17Å; H541-D575 IonicContact ND1-OD2 3.72Å; H541-D575 PolarHBondContact ND1-OD2 3.5Å; H541-D575 VanDerWaalsContact ND1-OD2 3.09Å; H541-D575 IonicContact NE2-OD1 3.17Å; H541-D575 PolarHBondContact NE2-OD1 3.3Å; H541-D575 IonicContact NE2-OD2 2.64Å; H541-D575 PolarHBondContact NE2-OD2 2.66Å; H541-D575 VanDerWaalsContact NE2-OD2 3.07Å
542S91.2Very high92.8Very high62 Ų6244.8 Ų44.843%0.43423%0.226SC..  trans-69.9146.6171.763.80000110.6I608S542-I608 CarbonylContact C-O 3.57Å; S542-I608 VanDerWaalsContact CA-O 3.25Å; S542-I608 WeakPolarHBondContact CA-O 3.5Å
543V90.5Very high92.7Very high3 Ų343.9 Ų43.92%0.01822%0.222CC..EExtended strand (participates in β ladder)trans-131110.2-171.5177.20000109L539 L545 L597 E607 I608L539-V543 HydrophobicContact CD1-CB 4.23Å; L539-V543 HydrophobicContact CD1-CG2 3.85Å; L539-V543 HydrophobicContact CD2-CG2 4.18Å; V543-L545 PolarHBondContact O-N 3.34Å; V543-L597 HydrophobicContact CG1-CD1 3.35Å; V543-L597 HydrophobicContact CG1-CD2 4.14Å; V543-L597 HydrophobicContact CG1-CG 4.39Å; V543-E607 CarbonylContact O-C 3.52Å; V543-E607 VanDerWaalsContact O-CA 3.3Å; V543-E607 WeakPolarHBondContact O-CA 3.18Å; V543-E607 WeakPolarHBondContact O-CB 3.48Å; V543-I608 PolarHBondContact N-O 3.32Å; V543-I608 PolarHBondContact O-N 2.92Å
544K91.1Very high92.5Very high146 Ų14640.4 Ų40.464%0.63520%0.199SC*.EExtended strand (participates in β ladder)trans-62.3130175.5-67.4-175.7179.8179.50111.4R552 E607K544-R552 PolarHBondContact O-NH1 3.11Å; K544-R552 PolarHBondContact O-NH2 2.87Å; K544-E607 HydrophobicContact CG-CB 4.42Å
545L92.1Very high92.4Very high25 Ų2541.2 Ų41.213%0.13119%0.191CC..  trans-76.3165.5175.1-66.5-174.8000111.3V543 L597 P598 L600 P605 Q606 I608V543-L545 PolarHBondContact O-N 3.34Å; L545-L597 HydrophobicContact CD2-CB 4.26Å; L545-P598 HydrophobicContact CD2-CG 4.32Å; L545-P598 WeakPolarHBondContact CD2-O 3.33Å; L545-L600 HydrophobicContact CB-CB 4.42Å; L545-L600 HydrophobicContact CB-CD1 4.12Å; L545-P605 WeakPolarHBondContact CD1-O 3.13Å; L545-Q606 PolarHBondContact N-O 3.09Å; L545-I608 HydrophobicContact CD1-CG1 4.4Å; L545-I608 HydrophobicContact CD2-CD1 3.77Å; L545-I608 HydrophobicContact CD2-CG1 3.77Å; L545-I608 HydrophobicContact CG-CG1 4.2Å
546S90.9Very high92.2Very high10 Ų1039.3 Ų39.37%0.0718%0.182CC..BIsolated β-bridgetrans-132.9169.2-179.585.10000111.6K466 R548 P599 L600K466-S546 VanDerWaalsContact CD-OG 3.24Å; K466-S546 WeakPolarHBondContact CD-OG 3.46Å; S546-R548 PolarHBondContact O-N 3.31Å; S546-R548 PolarHBondContact OG-O 2.66Å; S546-P599 CarbonylContact O-C 3.41Å; S546-P599 WeakPolarHBondContact O-CA 3.2Å; S546-L600 WeakPolarHBondContact O-CB 3.49Å; S546-L600 PolarHBondContact O-N 3Å
547D91.3Very high91.9Very high96 Ų9633.2 Ų33.251%0.51316%0.163SC..SBendtrans-60.8-10.6-179.964.8-33.8000114.9
548R93.8Very high91.5Very high41 Ų4142.1 Ų42.116%0.15520%0.197CC..SBendtrans-137.1161.6179.4-68.3-172-68.4-66.4-24110.4F464 M465 K466 S546 D550F464-R548 HydrophobicContact CD2-CG 3.65Å; F464-R548 HydrophobicContact CE2-CB 4.4Å; F464-R548 HydrophobicContact CE2-CG 3.53Å; F464-R548 HydrophobicContact CG-CG 4.31Å; F464-R548 HydrophobicContact CZ-CG 4.08Å; M465-R548 WeakPolarHBondContact O-CD 3.43Å; M465-R548 PolarHBondContact O-NE 3.44Å; K466-R548 HydrophobicContact CB-CB 4.4Å; S546-R548 PolarHBondContact O-N 3.31Å; S546-R548 PolarHBondContact OG-O 2.66Å; R548-D550 PolarHBondContact O-N 2.8Å
549P95.6Very high90.7Very high24 Ų2445.6 Ų45.616%0.15621%0.212CC..  trans-50.9126.7167.1-22.529.4000110.1F464 M465 K466 Y551 L597 P599F464-P549 VanDerWaalsContact CD1-CD 3.43Å; F464-P549 HydrophobicContact CD1-CG 3.94Å; F464-P549 HydrophobicContact CE1-CG 4.04Å; F464-P549 WeakPolarHBondContact O-CD 3.32Å; M465-P549 CarbonylContact C-O 3.59Å; M465-P549 WeakPolarHBondContact CA-O 3.47Å; K466-P549 PolarHBondContact N-O 2.94Å; P549-Y551 HydrophobicContact CB-CE2 4.3Å; P549-L597 CarbonylContact C-O 3.55Å; P549-L597 VanDerWaalsContact CA-O 3.22Å; P549-L597 WeakPolarHBondContact CA-O 3.5Å; P549-P599 HydrophobicContact CG-CG 4.39Å
550D94.6Very high89.5Confident5 Ų554.1 Ų54.13%0.02725%0.252CS..EExtended strand (participates in β ladder)trans-110.3117.1-174.8-172.126.4000110.7K466 R548 R552 L597K466-D550 HydrophobicContact CB-CB 4.37Å; K466-D550 CarbonylContact O-C 3.57Å; K466-D550 WeakPolarHBondContact O-CA 3.3Å; R548-D550 PolarHBondContact O-N 2.8Å; D550-R552 PolarHBondContact O-N 3.44Å; D550-R552 IonicContact OD2-CZ 2.66Å; D550-R552 IonicContact OD2-NE 3.07Å; D550-R552 PolarHBondContact OD2-NE 3.48Å; D550-R552 IonicContact OD2-NH2 2.89Å; D550-R552 PolarHBondContact OD2-NH2 3.15Å; D550-L597 HydrophobicContact CB-CB 4.18Å; D550-L597 HydrophobicContact CB-CD1 4.15Å; D550-L597 PolarHBondContact N-O 3.11Å; D550-L597 WeakPolarHBondContact O-CB 3.48Å; D550-L597 PolarHBondContact O-N 3.33Å
551Y95.5Very high87.9Confident19 Ų1956.9 Ų56.98%0.07527%0.267CS..EExtended strand (participates in β ladder)trans-90.779.5176.2-65-88.4000108.3V148 M465 K466 V509 L513 P549 L595 V596 I617V148-Y551 WeakPolarHBondContact CB-OH 3.47Å; V148-Y551 HydrophobicContact CG2-CE2 3.83Å; V148-Y551 VanDerWaalsContact CG2-OH 3.31Å; V148-Y551 WeakPolarHBondContact CG2-OH 3.26Å; M465-Y551 HydrophobicContact CB-CD2 4.11Å; M465-Y551 HydrophobicContact CB-CE2 3.82Å; M465-Y551 HydrophobicContact CE-CD2 3.7Å; M465-Y551 HydrophobicContact CE-CE2 3.94Å; M465-Y551 HydrophobicContact CE-CG 4.43Å; K466-Y551 PolarHBondContact O-N 3.01Å; V509-Y551 HydrophobicContact CG1-CG 4.48Å; L513-Y551 HydrophobicContact CD1-CD1 3.66Å; L513-Y551 HydrophobicContact CD1-CD2 3.98Å; L513-Y551 HydrophobicContact CD1-CE1 3.89Å; L513-Y551 HydrophobicContact CD1-CE2 4.21Å; L513-Y551 HydrophobicContact CD1-CG 3.7Å; L513-Y551 HydrophobicContact CD2-CD1 4.06Å; L513-Y551 HydrophobicContact CD2-CE1 4.01Å; L513-Y551 HydrophobicContact CG-CD1 4.49Å; P549-Y551 HydrophobicContact CB-CE2 4.3Å; Y551-L595 CarbonylContact C-O 3.59Å; Y551-L595 VanDerWaalsContact CA-O 3.25Å; Y551-L595 WeakPolarHBondContact CA-O 3.18Å; Y551-V596 HydrophobicContact CD1-CG2 4.35Å; Y551-V596 HydrophobicContact CE1-CG1 4.22Å; Y551-V596 HydrophobicContact CE1-CG2 4.21Å; Y551-I617 HydrophobicContact CD1-CD1 4.25Å; Y551-I617 HydrophobicContact CE1-CD1 4.14Å
552R92.9Very high86.2Confident30 Ų3059 Ų5911%0.11329%0.288CS..EExtended strand (participates in β ladder)trans-88131.2-169-168.9166.5-67.9-172.89.1110.9K544 D550 A554 Q580 L594 L595 L597K544-R552 PolarHBondContact O-NH1 3.11Å; K544-R552 PolarHBondContact O-NH2 2.87Å; D550-R552 PolarHBondContact O-N 3.44Å; D550-R552 IonicContact OD2-CZ 2.66Å; D550-R552 IonicContact OD2-NE 3.07Å; D550-R552 PolarHBondContact OD2-NE 3.48Å; D550-R552 IonicContact OD2-NH2 2.89Å; D550-R552 PolarHBondContact OD2-NH2 3.15Å; R552-A554 PolarHBondContact O-N 3Å; R552-Q580 HydrophobicContact CG-CG 4.11Å; R552-Q580 VanDerWaalsContact CG-OE1 3.27Å; R552-L594 CarbonylContact O-C 3.5Å; R552-L594 WeakPolarHBondContact O-CA 3.19Å; R552-L595 HydrophobicContact CB-CB 4.22Å; R552-L595 HydrophobicContact CB-CD1 4.48Å; R552-L595 PolarHBondContact N-O 3Å; R552-L595 PolarHBondContact O-N 2.98Å; R552-L597 HydrophobicContact CB-CD1 3.83Å
553R93Very high84.6Confident4 Ų462 Ų622%0.01530%0.295CS..EExtended strand (participates in β ladder)trans-68.2133.7177.7-71.179.860.3-148.23.6108.9Q580 S587 L593 L594R553-Q580 PolarHBondContact NH2-O 3.22Å; R553-S587 VanDerWaalsContact CB-O 3.27Å; R553-S587 WeakPolarHBondContact CB-O 3.49Å; R553-S587 PolarHBondContact NE-OG 3.4Å; R553-S587 VanDerWaalsContact NE-OG 3.13Å; R553-S587 VanDerWaalsContact NH2-CB 3.34Å; R553-S587 PolarHBondContact NH2-OG 3.28Å; R553-L593 WeakPolarHBondContact CA-O 3.46Å; R553-L594 HydrophobicContact CG-CD2 3.97Å
554A92.3Very high83.1Confident4 Ų466.3 Ų66.33%0.03331%0.312CS..EExtended strand (participates in β ladder)trans-143161.8175.500000111.2R552 A572 S573 S591 N592 L593 L595R552-A554 PolarHBondContact O-N 3Å; A554-A572 HydrophobicContact CB-CB 4.25Å; A554-S573 WeakPolarHBondContact CA-O 3.06Å; A554-S591 WeakPolarHBondContact O-CA 3.41Å; A554-N592 PolarHBondContact O-N 3.4Å; A554-L593 HydrophobicContact CB-CB 4.16Å; A554-L593 PolarHBondContact N-O 3.2Å; A554-L593 WeakPolarHBondContact O-CB 3.26Å; A554-L593 PolarHBondContact O-N 2.99Å; A554-L595 HydrophobicContact CB-CD1 3.91Å; A554-L595 HydrophobicContact CB-CD2 3.9Å; A554-L595 HydrophobicContact CB-CG 3.65Å
555R91.4Very high81.5Confident86 Ų8666.9 Ų66.933%0.32532%0.322SS..EExtended strand (participates in β ladder)trans-105.7128.8172.1176.6166.2-172.7-134.81.1109.5A572 S573 N592 W624R555-A572 WeakPolarHBondContact O-CA 3.45Å; R555-S573 PolarHBondContact N-O 3.1Å; R555-S573 PolarHBondContact O-N 3.36Å; R555-N592 WeakPolarHBondContact CA-OD1 3.4Å; R555-W624 HydrophobicContact CG-CZ2 3.69Å; R555-W624 VanDerWaalsContact NE-CZ2 3.26Å
556L90.4Very high79.7Confident15 Ų1570.8 Ų70.88%0.07934%0.339CS..EExtended strand (participates in β ladder)trans-66.1129.6168.8-169.273000109.5I535 V537 P570 N592 L593 I622I535-L556 HydrophobicContact CD1-CD1 3.88Å; V537-L556 HydrophobicContact CG1-CD1 3.98Å; L556-P570 HydrophobicContact CD1-CB 3.62Å; L556-P570 HydrophobicContact CD1-CG 4.15Å; L556-P570 HydrophobicContact CG-CB 4.49Å; L556-N592 WeakPolarHBondContact CB-OD1 3.42Å; L556-N592 PolarHBondContact N-OD1 2.95Å; L556-L593 HydrophobicContact CB-CD1 3.89Å; L556-L593 HydrophobicContact CB-CG 4.13Å; L556-L593 HydrophobicContact CD1-CD1 3.85Å; L556-L593 HydrophobicContact CD1-CD2 4.44Å; L556-I622 HydrophobicContact CD2-CB 3.74Å; L556-I622 HydrophobicContact CD2-CG2 3.91Å
557V88Confident78Confident38 Ų3874.9 Ų74.923%0.2337%0.366CS..EExtended strand (participates in β ladder)trans-127.8127.3178.1-1800000108.3L540 K559 C571L540-V557 HydrophobicContact CD1-CB 4.04Å; L540-V557 HydrophobicContact CD1-CG1 4.2Å; L540-V557 HydrophobicContact CD1-CG2 4.15Å; V557-K559 HydrophobicContact CG1-CG 4.32Å; V557-C571 HydrophobicContact CB-CB 4.24Å; V557-C571 PolarHBondContact N-O 3.13Å; V557-C571 WeakPolarHBondContact O-CA 3.28Å; V557-C571 VanDerWaalsContact O-CB 3.31Å; V557-C571 WeakPolarHBondContact O-CB 3.32Å; V557-C571 PolarHBondContact O-N 3.07Å
558W83.9Confident77Confident188 Ų18874.7 Ų74.771%0.71237%0.372SS*.  trans-94117.4170.5-149.5-96.2000108.7P570W558-P570 HydrophobicContact CE3-CB 3.76Å; W558-P570 HydrophobicContact CH2-CB 4.46Å; W558-P570 HydrophobicContact CZ3-CB 3.56Å; W558-P570 HydrophobicContact CZ3-CG 3.99Å
559K75.4Confident76.4Confident86 Ų8674 Ų7437%0.37437%0.372SS..  trans-105.4127.8171-78.8-168.6165.7-169.40108L540 V557 E563L540-K559 HydrophobicContact CD2-CD 3.97Å; V557-K559 HydrophobicContact CG1-CG 4.32Å; K559-E563 IonicContact NZ-OE2 3.51Å; K559-E563 PolarHBondContact NZ-OE2 3.3Å
560E67.3Low76.1Confident178 Ų17873.9 Ų73.983%0.83237%0.371SS*.  trans-63138.1167.1-75.8-176168.200109.4S562E560-S562 PolarHBondContact O-N 2.86Å
561N55.5Low75.9Confident82 Ų8273.8 Ų73.844%0.43937%0.371SS..SBendtrans-68.497.1-168.9-67.1-63.7000112.7Q566 P567N561-Q566 PolarHBondContact OD1-O 2.94Å; N561-Q566 VanDerWaalsContact OD1-O 3.07Å; N561-P567 HydrophobicContact CB-CB 4.49Å; N561-P567 WeakPolarHBondContact ND2-CA 3.32Å; N561-P567 VanDerWaalsContact ND2-CB 3.29Å; N561-P567 WeakPolarHBondContact ND2-CB 3.42Å; N561-P567 PolarHBondContact ND2-O 2.92Å; N561-P567 VanDerWaalsContact OD1-CA 3.24Å; N561-P567 WeakPolarHBondContact OD1-CA 3.46Å
562S53.3Low75.7Confident98 Ų9873 Ų7369%0.68537%0.368SS*.SBendtrans-132.5-26.3165.961.20000113.7E560E560-S562 PolarHBondContact O-N 2.86Å
563E58.8Low75.5Confident125 Ų12572.3 Ų72.358%0.58437%0.368SS*.SBendtrans-90.3-19-173.1-74.8-179.1147.700115.5K559K559-E563 IonicContact NZ-OE2 3.51Å; K559-E563 PolarHBondContact NZ-OE2 3.3Å
564Y58.5Low74.9Confident93 Ų9373.2 Ų73.237%0.36537%0.374SS..SBendtrans-131.87.8-166.9-67.1-76000116.2R538 Q566R538-Y564 VanDerWaalsContact NH1-CG 3.35Å; Y564-Q566 PolarHBondContact O-N 3.39Å
565N56.7Low73.7Confident158 Ų15877 Ų7785%0.84539%0.394SS*.SBendtrans47.323.3179.2-80.6-8.5000115.7
566Q55Low72Confident107 Ų10779.9 Ų79.950%0.541%0.413SS..  trans-132.1101.8179.4-77.9-166.4-4.800110R538 N561 Y564 S568R538-Q566 VanDerWaalsContact NH2-OE1 3.07Å; N561-Q566 PolarHBondContact OD1-O 2.94Å; N561-Q566 VanDerWaalsContact OD1-O 3.07Å; Y564-Q566 PolarHBondContact O-N 3.39Å; Q566-S568 PolarHBondContact O-N 3.44Å
567P54.1Low70.4Confident96 Ų9681 Ų8162%0.62342%0.419SS*.THydrogen-bonded Turntrans-67.35.5-165.1-2736.3000121.2N561N561-P567 HydrophobicContact CB-CB 4.49Å; N561-P567 WeakPolarHBondContact ND2-CA 3.32Å; N561-P567 VanDerWaalsContact ND2-CB 3.29Å; N561-P567 WeakPolarHBondContact ND2-CB 3.42Å; N561-P567 PolarHBondContact ND2-O 2.92Å; N561-P567 VanDerWaalsContact OD1-CA 3.24Å; N561-P567 WeakPolarHBondContact OD1-CA 3.46Å
568S70.8Confident68.9Low91 Ų9188.4 Ų88.464%0.63645%0.451SS*.THydrogen-bonded Turntrans-137.6-1.2-150.255.60000117.9Q566Q566-S568 PolarHBondContact O-N 3.44Å
569V82.4Confident68.2Low27 Ų2783.1 Ų83.116%0.16444%0.436CS..  trans-111.7118.4-177.3-172.40000110.5R538 V613R538-V569 HydrophobicContact CB-CG1 4.3Å; V569-V613 HydrophobicContact CG1-CG1 4.23Å; V569-V613 HydrophobicContact CG1-CG2 4.32Å
570P88.7Confident68.4Low21 Ų2180.7 Ų80.714%0.13643%0.426CS..  trans-59.3154.517419.1-27.4000111.5I535 V537 R538 L556 W558I535-P570 HydrophobicContact CD1-CG 4.43Å; V537-P570 CarbonylContact C-O 3.52Å; V537-P570 VanDerWaalsContact CA-O 3.26Å; V537-P570 WeakPolarHBondContact CA-O 3.42Å; V537-P570 HydrophobicContact CG1-CG 4.23Å; R538-P570 PolarHBondContact N-O 3.04Å; L556-P570 HydrophobicContact CD1-CB 3.62Å; L556-P570 HydrophobicContact CD1-CG 4.15Å; L556-P570 HydrophobicContact CG-CB 4.49Å; W558-P570 HydrophobicContact CE3-CB 3.76Å; W558-P570 HydrophobicContact CH2-CB 4.46Å; W558-P570 HydrophobicContact CZ3-CB 3.56Å; W558-P570 HydrophobicContact CZ3-CG 3.99Å
571C90.1Very high69.1Low4 Ų477.4 Ų77.43%0.02741%0.412CS..EExtended strand (participates in β ladder)trans-97.3156.2178.1-68.30000111.1R538 L540 V557R538-C571 CarbonylContact O-C 3.48Å; R538-C571 VanDerWaalsContact O-CA 3.24Å; R538-C571 WeakPolarHBondContact O-CA 3.49Å; L540-C571 HydrophobicContact CD1-CB 3.84Å; L540-C571 HydrophobicContact CD2-CB 3.81Å; L540-C571 HydrophobicContact CG-CB 3.73Å; V557-C571 HydrophobicContact CB-CB 4.24Å; V557-C571 PolarHBondContact N-O 3.13Å; V557-C571 WeakPolarHBondContact O-CA 3.28Å; V557-C571 VanDerWaalsContact O-CB 3.31Å; V557-C571 WeakPolarHBondContact O-CB 3.32Å; V557-C571 PolarHBondContact O-N 3.07Å
572A91Very high70.4Confident1 Ų175.4 Ų75.41%0.00841%0.405CS..EExtended strand (participates in β ladder)trans-126128.7171.700000109.8V537 R538 L540 A554 R555 L593 L595V537-A572 HydrophobicContact CB-CB 3.87Å; V537-A572 HydrophobicContact CG1-CB 4.5Å; V537-A572 HydrophobicContact CG2-CB 3.64Å; R538-A572 PolarHBondContact O-N 2.74Å; L540-A572 PolarHBondContact N-O 2.78Å; A554-A572 HydrophobicContact CB-CB 4.25Å; R555-A572 WeakPolarHBondContact O-CA 3.45Å; A572-L593 HydrophobicContact CB-CD1 3.98Å; A572-L595 HydrophobicContact CB-CD2 3.86Å
573S89Confident72Confident17 Ų1773.8 Ų73.812%0.11939%0.393CS..EExtended strand (participates in β ladder)trans-107.3139.3173.8-175.10000110.7H541 A554 R555 D575H541-S573 PolarHBondContact NE2-OG 3.26Å; H541-S573 VanDerWaalsContact NE2-OG 3.12Å; A554-S573 WeakPolarHBondContact CA-O 3.06Å; R555-S573 PolarHBondContact N-O 3.1Å; R555-S573 PolarHBondContact O-N 3.36Å; S573-D575 WeakPolarHBondContact OG-CB 3.22Å; S573-D575 PolarHBondContact OG-N 3.18Å; S573-D575 VanDerWaalsContact OG-N 3.17Å
574C80.4Confident73.4Confident22 Ų2269.5 Ų69.515%0.14938%0.377CS..  trans-107.40.5169.7-62.10000112M576 M577C574-M576 PolarHBondContact O-N 2.89Å; C574-M577 PolarHBondContact O-N 2.82Å
575D66.5Low74.8Confident84 Ų8467.6 Ų67.645%0.44937%0.372SS..G310 helixtrans-72.5-30.4-161.1-83.213.8000116H541 S573 M577H541-D575 IonicContact CD2-OD1 2.78Å; H541-D575 PolarHBondContact CD2-OD1 3.35Å; H541-D575 IonicContact CD2-OD2 3.74Å; H541-D575 IonicContact CE1-OD1 3.03Å; H541-D575 PolarHBondContact CE1-OD1 3.12Å; H541-D575 IonicContact CE1-OD2 3.09Å; H541-D575 PolarHBondContact CE1-OD2 2.95Å; H541-D575 IonicContact CG-OD1 2.8Å; H541-D575 IonicContact CG-OD2 3.05Å; H541-D575 VanDerWaalsContact ND1-CG 3.34Å; H541-D575 IonicContact ND1-OD1 2.77Å; H541-D575 PolarHBondContact ND1-OD1 3.17Å; H541-D575 IonicContact ND1-OD2 3.72Å; H541-D575 PolarHBondContact ND1-OD2 3.5Å; H541-D575 VanDerWaalsContact ND1-OD2 3.09Å; H541-D575 IonicContact NE2-OD1 3.17Å; H541-D575 PolarHBondContact NE2-OD1 3.3Å; H541-D575 IonicContact NE2-OD2 2.64Å; H541-D575 PolarHBondContact NE2-OD2 2.66Å; H541-D575 VanDerWaalsContact NE2-OD2 3.07Å; S573-D575 WeakPolarHBondContact OG-CB 3.22Å; S573-D575 PolarHBondContact OG-N 3.18Å; S573-D575 VanDerWaalsContact OG-N 3.17Å; D575-M577 PolarHBondContact O-N 3Å
576M56.5Low76.3Confident147 Ų14763.2 Ų63.272%0.72436%0.359SS*.G310 helixtrans-62.2-8.6-178.6-65.6-67-166.900111.8C574C574-M576 PolarHBondContact O-N 2.89Å
577M57.5Low77.8Confident38 Ų3858.2 Ų58.219%0.18734%0.335CS..G310 helixtrans-150.359.7-161.7-62.4170.517200111.1C574 D575 N579 Q580 A586 S587 L589C574-M577 PolarHBondContact O-N 2.82Å; D575-M577 PolarHBondContact O-N 3Å; M577-N579 CarbonylContact O-C 3.54Å; M577-N579 PolarHBondContact O-N 3.48Å; M577-Q580 PolarHBondContact O-NE2 2.85Å; M577-A586 WeakPolarHBondContact CE-O 3.11Å; M577-S587 WeakPolarHBondContact SD-CA 3.24Å; M577-L589 HydrophobicContact CE-CB 3.7Å; M577-L589 WeakPolarHBondContact CE-O 3.49Å
578E56.4Low79.4Confident194 Ų19454.4 Ų54.491%0.90731%0.311SS*.SBendtrans-45.4-32.6177.9-69.8-174.5163.900112.8Q580E578-Q580 PolarHBondContact O-N 3.47Å
579N69.2Low80.1Confident76 Ų7655.5 Ų55.541%0.40631%0.309SS..  trans-90.991.9177.8-163.7-6.5000113.3M577 M581M577-N579 CarbonylContact O-C 3.54Å; M577-N579 PolarHBondContact O-N 3.48Å; N579-M581 PolarHBondContact O-N 2.87Å; N579-M581 WeakPolarHBondContact OD1-CB 3.48Å; N579-M581 WeakPolarHBondContact OD1-CG 3.36Å; N579-M581 PolarHBondContact OD1-N 2.92Å; N579-M581 PolarHBondContact OD1-SD 2.99Å; N579-M581 VanDerWaalsContact OD1-SD 3.33Å
580Q79.1Confident80.2Confident36 Ų3658.8 Ų58.817%0.16833%0.325CS..  trans-80.211.3174.5-66.9-63.8-49.900114.4R552 R553 M577 E578R552-Q580 HydrophobicContact CG-CG 4.11Å; R552-Q580 VanDerWaalsContact CG-OE1 3.27Å; R553-Q580 PolarHBondContact NH2-O 3.22Å; M577-Q580 PolarHBondContact O-NE2 2.85Å; E578-Q580 PolarHBondContact O-N 3.47Å
581M82Confident80.2Confident109 Ų10958 Ų5854%0.53732%0.32SS..  trans-55.5144.4178.1-77.3172.573.200112.7N579 S583 C584N579-M581 PolarHBondContact O-N 2.87Å; N579-M581 WeakPolarHBondContact OD1-CB 3.48Å; N579-M581 WeakPolarHBondContact OD1-CG 3.36Å; N579-M581 PolarHBondContact OD1-N 2.92Å; N579-M581 PolarHBondContact OD1-SD 2.99Å; N579-M581 VanDerWaalsContact OD1-SD 3.33Å; M581-S583 PolarHBondContact O-N 2.76Å; M581-S583 VanDerWaalsContact O-N 3.13Å; M581-C584 HydrophobicContact CB-CB 4.45Å; M581-C584 PolarHBondContact O-N 3.46Å
582S83.3Confident80.3Confident40 Ų4057.8 Ų57.828%0.2832%0.319SS..THydrogen-bonded Turntrans-64.7-17.5-177.854.80000114.5N503 V505N503-S582 WeakPolarHBondContact CB-O 3.49Å; N503-S582 PolarHBondContact ND2-OG 2.77Å; N503-S582 VanDerWaalsContact ND2-OG 3.1Å; V505-S582 VanDerWaalsContact CB-O 3.25Å; V505-S582 WeakPolarHBondContact CB-O 3.29Å; V505-S582 WeakPolarHBondContact CG2-O 3.37Å; V505-S582 PolarHBondContact N-O 2.82Å; V505-S582 VanDerWaalsContact N-O 3.11Å
583S86.1Confident80.5Confident63 Ų6357.8 Ų57.844%0.44132%0.319SS..THydrogen-bonded Turntrans-88.1-16.6176.453.20000113.6M581 L585M581-S583 PolarHBondContact O-N 2.76Å; M581-S583 VanDerWaalsContact O-N 3.13Å; S583-L585 PolarHBondContact O-N 2.85Å; S583-L585 VanDerWaalsContact O-N 3.11Å
584C88.8Confident80.8Confident35 Ų3557 Ų5724%0.23631%0.313CS..  trans-85.981.6-174.2-173.10000110.9V505 M581 A586 S587V505-C584 WeakPolarHBondContact CG2-O 3.48Å; M581-C584 HydrophobicContact CB-CB 4.45Å; M581-C584 PolarHBondContact O-N 3.46Å; C584-A586 PolarHBondContact O-N 3.07Å; C584-A586 VanDerWaalsContact O-N 3.15Å; C584-S587 VanDerWaalsContact O-CB 3.26Å; C584-S587 WeakPolarHBondContact O-CB 3.07Å; C584-S587 PolarHBondContact O-N 3.44Å; C584-S587 PolarHBondContact O-OG 2.88Å
585L88.6Confident81.5Confident53 Ų5355.9 Ų55.928%0.27731%0.306SS..G310 helixtrans-57.6-28.8178.8-174.758.9000112.9V392 P504 S583 S587 C588V392-L585 HydrophobicContact CG2-CD1 4.48Å; V392-L585 HydrophobicContact CG2-CD2 4.01Å; P504-L585 HydrophobicContact CB-CB 3.87Å; P504-L585 HydrophobicContact CB-CD1 3.93Å; P504-L585 HydrophobicContact CB-CD2 4.3Å; P504-L585 HydrophobicContact CB-CG 4.24Å; S583-L585 PolarHBondContact O-N 2.85Å; S583-L585 VanDerWaalsContact O-N 3.11Å; L585-S587 PolarHBondContact O-N 3.15Å; L585-C588 HydrophobicContact CD1-CB 4.34Å; L585-C588 WeakPolarHBondContact O-CB 3.12Å; L585-C588 PolarHBondContact O-N 3.23Å
586A87.7Confident83Confident67 Ų6754.1 Ų54.155%0.55430%0.298SS*.G310 helixtrans-53.8-27.1174.500000112.4M577 C584 C588 L589M577-A586 WeakPolarHBondContact CE-O 3.11Å; C584-A586 PolarHBondContact O-N 3.07Å; C584-A586 VanDerWaalsContact O-N 3.15Å; A586-C588 PolarHBondContact O-N 2.82Å; A586-C588 VanDerWaalsContact O-N 3.14Å; A586-L589 WeakPolarHBondContact O-CB 3.44Å; A586-L589 PolarHBondContact O-N 2.94Å; A586-L589 VanDerWaalsContact O-N 3.08Å
587S85.8Confident84.8Confident1 Ų147.1 Ų47.11%0.00726%0.264CS..G310 helixtrans-65.9-7.8174.969.90000115.5V505 R553 M577 C584 L585V505-S587 WeakPolarHBondContact CG2-OG 3.39Å; R553-S587 VanDerWaalsContact CB-O 3.27Å; R553-S587 WeakPolarHBondContact CB-O 3.49Å; R553-S587 PolarHBondContact NE-OG 3.4Å; R553-S587 VanDerWaalsContact NE-OG 3.13Å; R553-S587 VanDerWaalsContact NH2-CB 3.34Å; R553-S587 PolarHBondContact NH2-OG 3.28Å; M577-S587 WeakPolarHBondContact SD-CA 3.24Å; C584-S587 VanDerWaalsContact O-CB 3.26Å; C584-S587 WeakPolarHBondContact O-CB 3.07Å; C584-S587 PolarHBondContact O-N 3.44Å; C584-S587 PolarHBondContact O-OG 2.88Å; L585-S587 PolarHBondContact O-N 3.15Å
588C87.1Confident86.6Confident16 Ų1648.5 Ų48.511%0.10828%0.275CS..G310 helixtrans-98.3-10174.9-64.40000112.4Y508 L585 A586 N590 S591Y508-C588 HydrophobicContact CD1-CB 4.36Å; Y508-C588 HydrophobicContact CE1-CB 4.36Å; L585-C588 HydrophobicContact CD1-CB 4.34Å; L585-C588 WeakPolarHBondContact O-CB 3.12Å; L585-C588 PolarHBondContact O-N 3.23Å; A586-C588 PolarHBondContact O-N 2.82Å; A586-C588 VanDerWaalsContact O-N 3.14Å; C588-N590 PolarHBondContact O-N 3.3Å; C588-S591 WeakPolarHBondContact CA-OG 3.24Å; C588-S591 PolarHBondContact O-N 2.99Å; C588-S591 PolarHBondContact O-OG 3.03Å
589L86.1Confident88.4Confident115 Ų11541.1 Ų41.160%0.60224%0.244SC*.THydrogen-bonded Turntrans-63.8128.1179.4-173.871.5000109.3M577 A586 S591M577-L589 HydrophobicContact CE-CB 3.7Å; M577-L589 WeakPolarHBondContact CE-O 3.49Å; A586-L589 WeakPolarHBondContact O-CB 3.44Å; A586-L589 PolarHBondContact O-N 2.94Å; A586-L589 VanDerWaalsContact O-N 3.08Å; L589-S591 PolarHBondContact O-N 3.15Å
590N83.7Confident89.6Confident95 Ų9540.2 Ų40.251%0.50824%0.239SC..THydrogen-bonded Turntrans56.519.3-177.8-55-31.9000115C588 W624C588-N590 PolarHBondContact O-N 3.3Å; N590-W624 VanDerWaalsContact CA-CH2 3.5Å; N590-W624 HydrophobicContact CB-CH2 3.46Å; N590-W624 VanDerWaalsContact CB-CH2 3.46Å; N590-W624 HydrophobicContact CB-CZ2 4.4Å; N590-W624 HydrophobicContact CB-CZ3 3.82Å; N590-W624 WeakPolarHBondContact O-CH2 3.29Å; N590-W624 VanDerWaalsContact O-CZ2 3.32Å; N590-W624 WeakPolarHBondContact O-CZ2 3.32Å
591S89.9Confident90.1Very high4 Ų442.7 Ų42.73%0.02826%0.257CS..  trans-85.6120.5171.270.30000109.6A554 C588 L589A554-S591 WeakPolarHBondContact O-CA 3.41Å; C588-S591 WeakPolarHBondContact CA-OG 3.24Å; C588-S591 PolarHBondContact O-N 2.99Å; C588-S591 PolarHBondContact O-OG 3.03Å; L589-S591 PolarHBondContact O-N 3.15Å
592N92.7Very high90.2Very high1 Ų144.8 Ų44.81%0.00527%0.27CS..  trans-112.1-0.7174.359.9-4.2000113.1A554 R555 L556 I619 D620 S621A554-N592 PolarHBondContact O-N 3.4Å; R555-N592 WeakPolarHBondContact CA-OD1 3.4Å; L556-N592 WeakPolarHBondContact CB-OD1 3.42Å; L556-N592 PolarHBondContact N-OD1 2.95Å; N592-I619 VanDerWaalsContact C-CG1 3.41Å; N592-I619 VanDerWaalsContact O-CG1 3.32Å; N592-I619 WeakPolarHBondContact O-CG1 3.47Å; N592-I619 PolarHBondContact O-N 3.22Å; N592-D620 HydrophobicContact CB-CB 3.68Å; N592-D620 PolarHBondContact O-N 3.13Å; N592-S621 PolarHBondContact ND2-O 2.64Å
593L94.5Very high90.3Very high0 Ų051.2 Ų51.20%030%0.301CS..EExtended strand (participates in β ladder)trans-126.5147.1177.4-58.7176.6000112.1I535 V537 R553 A554 L556 A572 A616 I617 V618I535-L593 HydrophobicContact CD1-CD2 4.1Å; I535-L593 HydrophobicContact CG1-CD2 4.5Å; V537-L593 HydrophobicContact CG1-CD1 4.03Å; R553-L593 WeakPolarHBondContact CA-O 3.46Å; A554-L593 HydrophobicContact CB-CB 4.16Å; A554-L593 PolarHBondContact N-O 3.2Å; A554-L593 WeakPolarHBondContact O-CB 3.26Å; A554-L593 PolarHBondContact O-N 2.99Å; L556-L593 HydrophobicContact CB-CD1 3.89Å; L556-L593 HydrophobicContact CB-CG 4.13Å; L556-L593 HydrophobicContact CD1-CD1 3.85Å; L556-L593 HydrophobicContact CD1-CD2 4.44Å; A572-L593 HydrophobicContact CB-CD1 3.98Å; L593-A616 HydrophobicContact CB-CB 4.3Å; L593-A616 HydrophobicContact CD1-CB 4.23Å; L593-A616 HydrophobicContact CD2-CB 4.21Å; L593-A616 HydrophobicContact CG-CB 4.49Å; L593-I617 CarbonylContact C-O 3.55Å; L593-I617 VanDerWaalsContact CA-O 3.3Å; L593-I617 WeakPolarHBondContact CA-O 3.47Å; L593-V618 HydrophobicContact CD2-CG2 3.98Å
594L95.5Very high90.3Very high0 Ų049.1 Ų49.10%029%0.289CS..EExtended strand (participates in β ladder)trans-111.1106.6156.1-60.7176.3000108.7V509 H512 R552 R553 V596 A616 I617 I619V509-L594 HydrophobicContact CG1-CD1 4.27Å; V509-L594 HydrophobicContact CG2-CD1 4.49Å; V509-L594 HydrophobicContact CG2-CD2 3.95Å; H512-L594 HydrophobicContact CB-CD1 4.27Å; R552-L594 CarbonylContact O-C 3.5Å; R552-L594 WeakPolarHBondContact O-CA 3.19Å; R553-L594 HydrophobicContact CG-CD2 3.97Å; L594-V596 PolarHBondContact O-N 3.02Å; L594-A616 CarbonylContact O-C 3.45Å; L594-A616 WeakPolarHBondContact O-CA 3.46Å; L594-I617 HydrophobicContact CB-CB 4.29Å; L594-I617 PolarHBondContact N-O 2.87Å; L594-I617 PolarHBondContact O-N 3.42Å; L594-I619 HydrophobicContact CD1-CG2 3.74Å; L594-I619 HydrophobicContact CD2-CD1 4.12Å; L594-I619 HydrophobicContact CG-CD1 3.99Å; L594-I619 HydrophobicContact CG-CG1 4.43Å; L594-I619 HydrophobicContact CG-CG2 3.77Å
595L95.6Very high90.2Very high0 Ų051.9 Ų51.90%031%0.307CS..EExtended strand (participates in β ladder)trans-61.2133.9170.4-54.9178.8000109V537 L539 Y551 R552 A554 A572 L597 V614 A616V537-L595 HydrophobicContact CG2-CD2 3.67Å; L539-L595 HydrophobicContact CD2-CD1 3.67Å; L539-L595 HydrophobicContact CD2-CD2 4.33Å; Y551-L595 CarbonylContact C-O 3.59Å; Y551-L595 VanDerWaalsContact CA-O 3.25Å; Y551-L595 WeakPolarHBondContact CA-O 3.18Å; R552-L595 HydrophobicContact CB-CB 4.22Å; R552-L595 HydrophobicContact CB-CD1 4.48Å; R552-L595 PolarHBondContact N-O 3Å; R552-L595 PolarHBondContact O-N 2.98Å; A554-L595 HydrophobicContact CB-CD1 3.91Å; A554-L595 HydrophobicContact CB-CD2 3.9Å; A554-L595 HydrophobicContact CB-CG 3.65Å; A572-L595 HydrophobicContact CB-CD2 3.86Å; L595-L597 HydrophobicContact CB-CD2 4.01Å; L595-L597 HydrophobicContact CB-CG 4.11Å; L595-L597 HydrophobicContact CD1-CD2 4.48Å; L595-V614 HydrophobicContact CD2-CG2 4.07Å; L595-A616 HydrophobicContact CD2-CB 3.88Å
596V96.6Very high90.3Very high46 Ų4655 Ų5528%0.27932%0.32SS..EExtended strand (participates in β ladder)trans-100.192.4176.5-173.60000107.6Y551 L594 N615 I617Y551-V596 HydrophobicContact CD1-CG2 4.35Å; Y551-V596 HydrophobicContact CE1-CG1 4.22Å; Y551-V596 HydrophobicContact CE1-CG2 4.21Å; L594-V596 PolarHBondContact O-N 3.02Å; V596-N615 HydrophobicContact CB-CB 4.32Å; V596-N615 PolarHBondContact N-O 2.91Å; V596-I617 HydrophobicContact CG2-CD1 3.8Å; V596-I617 HydrophobicContact CG2-CG1 3.72Å
597L95.3Very high90.6Very high1 Ų155.7 Ų55.71%0.00531%0.312CS..EExtended strand (participates in β ladder)trans-95.4135.6-176.8-50.9170.4000110V543 L545 P549 D550 R552 L595 I608 V614V543-L597 HydrophobicContact CG1-CD1 3.35Å; V543-L597 HydrophobicContact CG1-CD2 4.14Å; V543-L597 HydrophobicContact CG1-CG 4.39Å; L545-L597 HydrophobicContact CD2-CB 4.26Å; P549-L597 CarbonylContact C-O 3.55Å; P549-L597 VanDerWaalsContact CA-O 3.22Å; P549-L597 WeakPolarHBondContact CA-O 3.5Å; D550-L597 HydrophobicContact CB-CB 4.18Å; D550-L597 HydrophobicContact CB-CD1 4.15Å; D550-L597 PolarHBondContact N-O 3.11Å; D550-L597 WeakPolarHBondContact O-CB 3.48Å; D550-L597 PolarHBondContact O-N 3.33Å; R552-L597 HydrophobicContact CB-CD1 3.83Å; L595-L597 HydrophobicContact CB-CD2 4.01Å; L595-L597 HydrophobicContact CB-CG 4.11Å; L595-L597 HydrophobicContact CD1-CD2 4.48Å; L597-I608 HydrophobicContact CD2-CD1 4.04Å; L597-V614 HydrophobicContact CD2-CG1 4.48Å
598P95Very high90.9Very high66 Ų6656.8 Ų56.843%0.42932%0.317SS..PPolyproline II helixtrans-65.9158.7177.229.3-35.4000111.7L545 I608L545-P598 HydrophobicContact CD2-CG 4.32Å; L545-P598 WeakPolarHBondContact CD2-O 3.33Å; P598-I608 HydrophobicContact CG-CD1 4.39Å
599P94.7Very high91.2Very high40 Ų4059.5 Ų59.526%0.2633%0.334SS..BIsolated β-bridgetrans-68.1158.3169.230.2-32.3000110.8F464 S546 P549 V601F464-P599 HydrophobicContact CE1-CB 4.34Å; F464-P599 HydrophobicContact CE1-CG 4.32Å; F464-P599 HydrophobicContact CZ-CB 4.36Å; S546-P599 CarbonylContact O-C 3.41Å; S546-P599 WeakPolarHBondContact O-CA 3.2Å; P549-P599 HydrophobicContact CG-CG 4.39Å; P599-V601 PolarHBondContact O-N 3.07Å
600L93.3Very high91.4Very high56 Ų5657.7 Ų57.729%0.29333%0.328SS..PPolyproline II helixtrans-65.4129169.9-156.4135000109.1L545 S546L545-L600 HydrophobicContact CB-CB 4.42Å; L545-L600 HydrophobicContact CB-CD1 4.12Å; S546-L600 WeakPolarHBondContact O-CB 3.49Å; S546-L600 PolarHBondContact O-N 3Å
601V89.5Confident91.7Very high89 Ų8954.2 Ų54.254%0.53932%0.315SS..PPolyproline II helixtrans-103.9146.8173.4-71.30000109.3P599 D603 G604P599-V601 PolarHBondContact O-N 3.07Å; V601-D603 PolarHBondContact O-N 3.21Å; V601-G604 PolarHBondContact O-N 3.35Å
602N85.1Confident91.8Very high153 Ų15355.6 Ų55.682%0.81833%0.325SS*.THydrogen-bonded Turntrans-55.2133.5175.1-66.9-18.7000109.1G604N602-G604 PolarHBondContact O-N 3.07Å; N602-G604 VanDerWaalsContact O-N 3.13Å
603D84.2Confident91.8Very high175 Ų17558.1 Ų58.194%0.93634%0.34SS*.THydrogen-bonded Turntrans62.211.5-177.7-49.7-46.4000115.9V601V601-D603 PolarHBondContact O-N 3.21Å
604G86.1Confident91.8Very high18 Ų1858.8 Ų58.819%0.18634%0.344CS..SBendtrans-89.2173175.400000115V601 N602 Q606V601-G604 PolarHBondContact O-N 3.35Å; N602-G604 PolarHBondContact O-N 3.07Å; N602-G604 VanDerWaalsContact O-N 3.13Å; G604-Q606 PolarHBondContact O-N 2.64Å; G604-Q606 PolarHBondContact O-NE2 3.05Å
605P86.8Confident91.9Very high93 Ų9362.7 Ų62.760%0.60437%0.365SS*.  trans-59.8132.9174.925.6-33.2000110.7L545 E607L545-P605 WeakPolarHBondContact CD1-O 3.13Å; P605-E607 VanDerWaalsContact C-N 3.29Å
606Q91.8Very high91.9Very high120 Ų12062.7 Ų62.756%0.56137%0.365SS*.SBendtrans-77.2-18.2-179.3-60.2-63.6-60.700112.8L545 G604L545-Q606 PolarHBondContact N-O 3.09Å; G604-Q606 PolarHBondContact O-N 2.64Å; G604-Q606 PolarHBondContact O-NE2 3.05Å
607E92.5Very high91.9Very high81 Ų8161.6 Ų61.638%0.37936%0.357SS..EExtended strand (participates in β ladder)trans-143.6154.8178.861.6177.2-148.500110.7V543 K544 P605V543-E607 CarbonylContact O-C 3.52Å; V543-E607 VanDerWaalsContact O-CA 3.3Å; V543-E607 WeakPolarHBondContact O-CA 3.18Å; V543-E607 WeakPolarHBondContact O-CB 3.48Å; K544-E607 HydrophobicContact CG-CB 4.42Å; P605-E607 VanDerWaalsContact C-N 3.29Å
608I92.8Very high91.9Very high23 Ų2362.3 Ų62.312%0.11836%0.362CS..EExtended strand (participates in β ladder)trans-89.3124.1168.1-60.3179.7000107.4L539 S542 V543 L545 L597 P598 S612 V614L539-I608 HydrophobicContact CD1-CB 4.03Å; L539-I608 HydrophobicContact CD1-CG2 3.53Å; S542-I608 CarbonylContact C-O 3.57Å; S542-I608 VanDerWaalsContact CA-O 3.25Å; S542-I608 WeakPolarHBondContact CA-O 3.5Å; V543-I608 PolarHBondContact N-O 3.32Å; V543-I608 PolarHBondContact O-N 2.92Å; L545-I608 HydrophobicContact CD1-CG1 4.4Å; L545-I608 HydrophobicContact CD2-CD1 3.77Å; L545-I608 HydrophobicContact CD2-CG1 3.77Å; L545-I608 HydrophobicContact CG-CG1 4.2Å; L597-I608 HydrophobicContact CD2-CD1 4.04Å; P598-I608 HydrophobicContact CG-CD1 4.39Å; I608-S612 WeakPolarHBondContact CG2-OG 3.17Å; I608-V614 HydrophobicContact CD1-CG1 4.04Å; I608-V614 HydrophobicContact CG2-CG1 4.31Å
609P93.1Very high91.9Very high73 Ų7359.3 Ų59.347%0.47434%0.342SS..PPolyproline II helixtrans-72.4156.4-176.527.5-32000112S612P609-S612 WeakPolarHBondContact CD-OG 3.3Å; P609-S612 WeakPolarHBondContact CG-OG 3.3Å; P609-S612 VanDerWaalsContact O-CB 3.24Å; P609-S612 WeakPolarHBondContact O-CB 3.25Å; P609-S612 PolarHBondContact O-N 3.03Å; P609-S612 PolarHBondContact O-OG 3.17Å
610V91.1Very high91.7Very high78 Ų7860 Ų6047%0.47334%0.343SS..THydrogen-bonded Turntrans-51.3142.9170.660.50000111.1L540 S612L540-V610 WeakPolarHBondContact O-CG2 2.94Å; V610-S612 PolarHBondContact O-N 2.77Å
611G89.7Confident91.4Very high22 Ų2260.6 Ų60.623%0.22735%0.352CS..THydrogen-bonded Turntrans84-10.5-178.300000114.8R538 L539R538-G611 WeakPolarHBondContact CG-O 3.45Å; L539-G611 PolarHBondContact O-N 3.09Å
612S92.2Very high90.9Very high33 Ų3361 Ų6123%0.23135%0.35CS..  trans-65.2145.7173.3-57.80000111.5R538 L539 I608 P609 V610R538-S612 CarbonylContact C-O 3.57Å; R538-S612 WeakPolarHBondContact CA-O 3.22Å; L539-S612 PolarHBondContact N-O 3.28Å; I608-S612 WeakPolarHBondContact CG2-OG 3.17Å; P609-S612 WeakPolarHBondContact CD-OG 3.3Å; P609-S612 WeakPolarHBondContact CG-OG 3.3Å; P609-S612 VanDerWaalsContact O-CB 3.24Å; P609-S612 WeakPolarHBondContact O-CB 3.25Å; P609-S612 PolarHBondContact O-N 3.03Å; P609-S612 PolarHBondContact O-OG 3.17Å; V610-S612 PolarHBondContact O-N 2.77Å
613V92.7Very high90.1Very high53 Ų5359.9 Ų59.932%0.32134%0.343SS..EExtended strand (participates in β ladder)trans-98.9125.4176.3179.90000109.5R536 V537 R538 V569R536-V613 HydrophobicContact CB-CG1 3.76Å; R536-V613 HydrophobicContact CG-CG1 4.47Å; V537-V613 CarbonylContact O-C 3.58Å; V537-V613 VanDerWaalsContact O-CA 3.31Å; V537-V613 WeakPolarHBondContact O-CA 3.43Å; R538-V613 HydrophobicContact CB-CG2 4.45Å; V569-V613 HydrophobicContact CG1-CG1 4.23Å; V569-V613 HydrophobicContact CG1-CG2 4.32Å
614V94.7Very high88.8Confident15 Ų1556.1 Ų56.19%0.09132%0.316CS..EExtended strand (participates in β ladder)trans-126.3164.9179.7-590000111R536 V537 L539 L595 L597 I608R536-V614 WeakPolarHBondContact CA-O 3.22Å; V537-V614 HydrophobicContact CG2-CG2 3.9Å; V537-V614 PolarHBondContact N-O 3.49Å; V537-V614 PolarHBondContact O-N 2.8Å; L539-V614 HydrophobicContact CD1-CG1 3.98Å; L539-V614 HydrophobicContact CD1-CG2 4.46Å; L539-V614 HydrophobicContact CD2-CG2 3.72Å; L539-V614 HydrophobicContact CG-CG1 4.27Å; L539-V614 HydrophobicContact CG-CG2 4.02Å; L595-V614 HydrophobicContact CD2-CG2 4.07Å; L597-V614 HydrophobicContact CD2-CG1 4.48Å; I608-V614 HydrophobicContact CD1-CG1 4.04Å; I608-V614 HydrophobicContact CG2-CG1 4.31Å
615N96.4Very high87Confident82 Ų8264.1 Ų64.144%0.43937%0.368SS..EExtended strand (participates in β ladder)trans-79.5144.2171.4-70.8-20.6000110.4I535 V596I535-N615 CarbonylContact O-C 3.58Å; I535-N615 WeakPolarHBondContact O-CA 3.41Å; V596-N615 HydrophobicContact CB-CB 4.32Å; V596-N615 PolarHBondContact N-O 2.91Å
616A95.9Very high87Confident0 Ų062.7 Ų62.70%036%0.357CS..EExtended strand (participates in β ladder)trans-141127.1176.400000110.8S534 I535 V537 L593 L594 L595S534-A616 CarbonylContact C-O 3.52Å; S534-A616 WeakPolarHBondContact CA-O 3.5Å; I535-A616 HydrophobicContact CG1-CB 4.45Å; I535-A616 PolarHBondContact N-O 2.92Å; I535-A616 PolarHBondContact O-N 2.91Å; V537-A616 HydrophobicContact CG1-CB 4.06Å; V537-A616 HydrophobicContact CG2-CB 3.61Å; L593-A616 HydrophobicContact CB-CB 4.3Å; L593-A616 HydrophobicContact CD1-CB 4.23Å; L593-A616 HydrophobicContact CD2-CB 4.21Å; L593-A616 HydrophobicContact CG-CB 4.49Å; L594-A616 CarbonylContact O-C 3.45Å; L594-A616 WeakPolarHBondContact O-CA 3.46Å; L595-A616 HydrophobicContact CD2-CB 3.88Å
617I97Very high86.7Confident22 Ų2259.6 Ų59.611%0.11335%0.346CS..EExtended strand (participates in β ladder)trans-78.1127.1173.8-60.4168.7000108.3L513 F532 Y551 L593 L594 V596 I619L513-I617 HydrophobicContact CD2-CD1 3.58Å; F532-I617 HydrophobicContact CB-CG2 3.39Å; F532-I617 HydrophobicContact CG-CG2 4.38Å; Y551-I617 HydrophobicContact CD1-CD1 4.25Å; Y551-I617 HydrophobicContact CE1-CD1 4.14Å; L593-I617 CarbonylContact C-O 3.55Å; L593-I617 VanDerWaalsContact CA-O 3.3Å; L593-I617 WeakPolarHBondContact CA-O 3.47Å; L594-I617 HydrophobicContact CB-CB 4.29Å; L594-I617 PolarHBondContact N-O 2.87Å; L594-I617 PolarHBondContact O-N 3.42Å; V596-I617 HydrophobicContact CG2-CD1 3.8Å; V596-I617 HydrophobicContact CG2-CG1 3.72Å; I617-I619 HydrophobicContact CG2-CG2 4.06Å; I617-I619 PolarHBondContact O-N 2.74Å
618V96.1Very high86.4Confident17 Ų1758.4 Ų58.410%0.10334%0.344CS..EExtended strand (participates in β ladder)trans-83.9108.5176.9-177.90000109.1F532 P533 I535 L593 D620 I622F532-V618 WeakPolarHBondContact CB-O 3.5Å; F532-V618 WeakPolarHBondContact CD1-O 3.29Å; P533-V618 HydrophobicContact CG-CB 4.25Å; P533-V618 PolarHBondContact O-N 3.37Å; I535-V618 HydrophobicContact CD1-CG2 3.86Å; I535-V618 HydrophobicContact CG1-CG2 3.78Å; I535-V618 HydrophobicContact CG2-CG2 4.02Å; L593-V618 HydrophobicContact CD2-CG2 3.98Å; V618-D620 VanDerWaalsContact CG1-O 3.26Å; V618-D620 WeakPolarHBondContact CG1-O 3.39Å; V618-I622 HydrophobicContact CG1-CG2 3.49Å; V618-I622 VanDerWaalsContact CG1-CG2 3.49Å; V618-I622 HydrophobicContact CG2-CG2 4.38Å
619I94.3Very high86Confident3 Ų360.5 Ų60.52%0.01536%0.357CS..  trans-101.2-11.7-176.255.1161.2000113.4Y508 H512 N592 L594 I617Y508-I619 HydrophobicContact CE1-CD1 3.79Å; H512-I619 HydrophobicContact CB-CG2 4.12Å; H512-I619 VanDerWaalsContact CD2-CB 3.5Å; H512-I619 WeakPolarHBondContact CD2-CB 3.4Å; N592-I619 VanDerWaalsContact C-CG1 3.41Å; N592-I619 VanDerWaalsContact O-CG1 3.32Å; N592-I619 WeakPolarHBondContact O-CG1 3.47Å; N592-I619 PolarHBondContact O-N 3.22Å; L594-I619 HydrophobicContact CD1-CG2 3.74Å; L594-I619 HydrophobicContact CD2-CD1 4.12Å; L594-I619 HydrophobicContact CG-CD1 3.99Å; L594-I619 HydrophobicContact CG-CG1 4.43Å; L594-I619 HydrophobicContact CG-CG2 3.77Å; I617-I619 HydrophobicContact CG2-CG2 4.06Å; I617-I619 PolarHBondContact O-N 2.74Å
620D91.2Very high85.6Confident54 Ų5459.8 Ų59.829%0.28935%0.35SS..SBendtrans-148.6178.7-177.9-154.7-6.1000111.4K399 N592 V618 I622K399-D620 WeakPolarHBondContact CE-OD1 3.38Å; K399-D620 IonicContact NZ-OD1 2.89Å; K399-D620 PolarHBondContact NZ-OD1 3.04Å; K399-D620 IonicContact NZ-OD2 2.77Å; K399-D620 PolarHBondContact NZ-OD2 3.35Å; N592-D620 HydrophobicContact CB-CB 3.68Å; N592-D620 PolarHBondContact O-N 3.13Å; V618-D620 VanDerWaalsContact CG1-O 3.26Å; V618-D620 WeakPolarHBondContact CG1-O 3.39Å; D620-I622 PolarHBondContact O-N 3.3Å
621S85.5Confident85.2Confident68 Ų6858.5 Ų58.548%0.47634%0.342SS..  trans-51.2130175.5-175.90000111.7N592 I623N592-S621 PolarHBondContact ND2-O 2.64Å; S621-I623 VanDerWaalsContact C-N 3.3Å; S621-I623 PolarHBondContact OG-N 3.41Å; S621-I623 PolarHBondContact OG-O 3.43Å
622I80.6Confident84.9Confident97 Ų9761.1 Ų61.150%0.49735%0.35SS..SBendtrans-80.3-16.3173.559.6176.3000112.3L556 V618 D620L556-I622 HydrophobicContact CD2-CB 3.74Å; L556-I622 HydrophobicContact CD2-CG2 3.91Å; V618-I622 HydrophobicContact CG1-CG2 3.49Å; V618-I622 VanDerWaalsContact CG1-CG2 3.49Å; V618-I622 HydrophobicContact CG2-CG2 4.38Å; D620-I622 PolarHBondContact O-N 3.3Å
623I68Low84.3Confident131 Ų13163.3 Ų63.367%0.67236%0.359SS*.SBendtrans-98.7117174.7-53.2178.5000107.1S621 S625S621-I623 VanDerWaalsContact C-N 3.3Å; S621-I623 PolarHBondContact OG-N 3.41Å; S621-I623 PolarHBondContact OG-O 3.43Å; I623-S625 PolarHBondContact O-N 3.41Å
624W57Low83.6Confident96 Ų9664.2 Ų64.236%0.36436%0.363SS..  trans-71.3119.3167.7-6994.4000107.8R555 N590R555-W624 HydrophobicContact CG-CZ2 3.69Å; R555-W624 VanDerWaalsContact NE-CZ2 3.26Å; N590-W624 VanDerWaalsContact CA-CH2 3.5Å; N590-W624 HydrophobicContact CB-CH2 3.46Å; N590-W624 VanDerWaalsContact CB-CH2 3.46Å; N590-W624 HydrophobicContact CB-CZ2 4.4Å; N590-W624 HydrophobicContact CB-CZ3 3.82Å; N590-W624 WeakPolarHBondContact O-CH2 3.29Å; N590-W624 VanDerWaalsContact O-CZ2 3.32Å; N590-W624 WeakPolarHBondContact O-CZ2 3.32Å
625S47Very low82.6Confident185 Ų18568.6 Ų68.6100%1.29439%0.387SS*.  trans-67.20169.3580000111.6I623I623-S625 PolarHBondContact O-N 3.41Å

Retrieved 625 of 625 residues in 592.2 ms (Link to these results)

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