A0A3Q0KHG1_SCHMA Loading...

Ubiquitin-fold modifier-conjugating enzyme 1

E2-like enzyme which forms an intermediate with UFM1 via a thioester linkage.

AlphaFold DB , UniProt , Accession A0A3Q0KHG1, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 165 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
1M56.6Low79.2Confident228 Ų22891.6 Ų91.6100%1.12350%0.503SS*.  0129.90-167.5-179.7-66.300106.4
2V67.1Low80.4Confident60 Ų6087.7 Ų87.736%0.36449%0.491SS..  trans-67.5130.2178.5179.10000108.4T6 K7V2-T6 HydrophobicContact CG1-CG2 3.42Å; V2-T6 VanDerWaalsContact CG1-CG2 3.42Å; V2-K7 HydrophobicContact CG1-CG 4.16Å; V2-K7 VanDerWaalsContact O-CE 3.31Å; V2-K7 WeakPolarHBondContact O-CE 3.45Å
3D77.1Confident81.6Confident91 Ų9181.3 Ų81.349%0.48746%0.455SS..  trans-66.6161-179.363.858.8000112.4A5 T6 K7D3-A5 VanDerWaalsContact C-N 3.3Å; D3-A5 PolarHBondContact O-N 3.4Å; D3-A5 PolarHBondContact OD1-N 3.02Å; D3-T6 VanDerWaalsContact CG-OG1 3.29Å; D3-T6 PolarHBondContact O-N 3.44Å; D3-T6 VanDerWaalsContact OD1-CB 3.25Å; D3-T6 WeakPolarHBondContact OD1-CB 3.48Å; D3-T6 PolarHBondContact OD1-N 3.23Å; D3-T6 PolarHBondContact OD1-OG1 3.05Å; D3-T6 PolarHBondContact OD2-OG1 3.35Å; D3-K7 WeakPolarHBondContact O-CG 3.49Å; D3-K7 PolarHBondContact O-N 3.48Å
4E81.2Confident82.7Confident117 Ų11779.1 Ų79.155%0.54745%0.447SS..Hα-helixtrans-63.8-32.8-176.7-77.4-59.7136.600113.2K7 K8E4-K7 PolarHBondContact O-N 3.4Å; E4-K7 IonicContact OE1-NZ 3.81Å; E4-K7 PolarHBondContact OE1-NZ 3.41Å; E4-K8 WeakPolarHBondContact O-CG 3.45Å; E4-K8 PolarHBondContact O-N 3.41Å
5A79.8Confident83.7Confident66 Ų6680.2 Ų80.255%0.54545%0.45SS..Hα-helixtrans-65.1-46.8177.800000110.4D3 K7 K8 T9D3-A5 VanDerWaalsContact C-N 3.3Å; D3-A5 PolarHBondContact O-N 3.4Å; D3-A5 PolarHBondContact OD1-N 3.02Å; A5-K7 PolarHBondContact O-N 2.63Å; A5-K8 PolarHBondContact O-N 2.72Å; A5-T9 PolarHBondContact O-N 3.38Å; A5-T9 PolarHBondContact O-OG1 3.36Å; A5-T9 VanDerWaalsContact O-OG1 3.09Å
6T78.5Confident84.6Confident32 Ų3275.4 Ų75.420%0.19642%0.423CS..Hα-helixtrans-62.3-42.9176.5-56.60000110.5V2 D3 K8 T9 L10 L140V2-T6 HydrophobicContact CG1-CG2 3.42Å; V2-T6 VanDerWaalsContact CG1-CG2 3.42Å; D3-T6 VanDerWaalsContact CG-OG1 3.29Å; D3-T6 PolarHBondContact O-N 3.44Å; D3-T6 VanDerWaalsContact OD1-CB 3.25Å; D3-T6 WeakPolarHBondContact OD1-CB 3.48Å; D3-T6 PolarHBondContact OD1-N 3.23Å; D3-T6 PolarHBondContact OD1-OG1 3.05Å; D3-T6 PolarHBondContact OD2-OG1 3.35Å; T6-K8 PolarHBondContact O-N 3.38Å; T6-T9 PolarHBondContact O-N 2.92Å; T6-L10 HydrophobicContact CG2-CD1 4.09Å; T6-L10 HydrophobicContact CG2-CG 4.44Å; T6-L10 WeakPolarHBondContact O-CG 3.37Å; T6-L10 PolarHBondContact O-N 3.25Å; T6-L140 HydrophobicContact CG2-CD2 4.16Å
7K84Confident85.4Confident89 Ų8981.4 Ų81.439%0.38744%0.444SS..Hα-helixtrans-58.6-44.6174.5-71.9179.6-167.2167.20112.6V2 D3 E4 A5 L10 A11V2-K7 HydrophobicContact CG1-CG 4.16Å; V2-K7 VanDerWaalsContact O-CE 3.31Å; V2-K7 WeakPolarHBondContact O-CE 3.45Å; D3-K7 WeakPolarHBondContact O-CG 3.49Å; D3-K7 PolarHBondContact O-N 3.48Å; E4-K7 PolarHBondContact O-N 3.4Å; E4-K7 IonicContact OE1-NZ 3.81Å; E4-K7 PolarHBondContact OE1-NZ 3.41Å; A5-K7 PolarHBondContact O-N 2.63Å; K7-L10 PolarHBondContact O-N 3.18Å; K7-A11 WeakPolarHBondContact O-CB 3.29Å; K7-A11 PolarHBondContact O-N 2.8Å
8K85.7Confident86.1Confident153 Ų15378.1 Ų78.167%0.66543%0.426SS*.Hα-helixtrans-62.9-45.3177.6-75.3179.8-179-177.60111.7E4 A5 T6 L10 A11 A12E4-K8 WeakPolarHBondContact O-CG 3.45Å; E4-K8 PolarHBondContact O-N 3.41Å; A5-K8 PolarHBondContact O-N 2.72Å; T6-K8 PolarHBondContact O-N 3.38Å; K8-L10 VanDerWaalsContact C-N 3.32Å; K8-L10 PolarHBondContact O-N 3.32Å; K8-A11 PolarHBondContact O-N 3.12Å; K8-A12 PolarHBondContact O-N 3.17Å
9T83.1Confident86.7Confident53 Ų5382.4 Ų82.433%0.32544%0.436SS..Hα-helixtrans-57.4-46.7176.1-60.50000110.8A5 T6 A11 A12 I13 Y42A5-T9 PolarHBondContact O-N 3.38Å; A5-T9 PolarHBondContact O-OG1 3.36Å; A5-T9 VanDerWaalsContact O-OG1 3.09Å; T6-T9 PolarHBondContact O-N 2.92Å; T9-A11 PolarHBondContact O-N 2.98Å; T9-A12 PolarHBondContact O-N 3.26Å; T9-A12 VanDerWaalsContact O-N 3.16Å; T9-I13 WeakPolarHBondContact O-CG1 3.27Å; T9-I13 PolarHBondContact O-N 3.21Å; T9-Y42 HydrophobicContact CG2-CD2 4.27Å; T9-Y42 HydrophobicContact CG2-CE2 3.5Å
10L87.6Confident87.2Confident30 Ų3078.4 Ų78.416%0.15741%0.414CS..Hα-helixtrans-65.6-39.7179.2-64.3167.1000113.2T6 K7 K8 A12 I13 A139 L140T6-L10 HydrophobicContact CG2-CD1 4.09Å; T6-L10 HydrophobicContact CG2-CG 4.44Å; T6-L10 WeakPolarHBondContact O-CG 3.37Å; T6-L10 PolarHBondContact O-N 3.25Å; K7-L10 PolarHBondContact O-N 3.18Å; K8-L10 VanDerWaalsContact C-N 3.32Å; K8-L10 PolarHBondContact O-N 3.32Å; L10-A12 PolarHBondContact O-N 3.03Å; L10-I13 HydrophobicContact CD2-CD1 4.38Å; L10-I13 PolarHBondContact O-N 3.3Å; L10-I13 VanDerWaalsContact O-N 3.12Å; L10-A139 HydrophobicContact CD2-CB 4.12Å; L10-L140 HydrophobicContact CD1-CD1 4.27Å; L10-L140 HydrophobicContact CD1-CD2 3.4Å; L10-L140 HydrophobicContact CD1-CG 4.09Å; L10-L140 HydrophobicContact CD2-CD1 3.85Å; L10-L140 HydrophobicContact CD2-CD2 3.76Å; L10-L140 HydrophobicContact CD2-CG 3.53Å; L10-L140 HydrophobicContact CG-CD2 4.09Å; L10-L140 HydrophobicContact CG-CG 4.4Å
11A91Very high87.7Confident89 Ų8974.7 Ų74.774%0.73640%0.396SS*.Hα-helixtrans-62.1-23.9176.900000112.4K7 K8 T9K7-A11 WeakPolarHBondContact O-CB 3.29Å; K7-A11 PolarHBondContact O-N 2.8Å; K8-A11 PolarHBondContact O-N 3.12Å; T9-A11 PolarHBondContact O-N 2.98Å
12A93Very high89.6Confident44 Ų4465.1 Ų65.136%0.36435%0.35SS..THydrogen-bonded Turntrans-89.9-7178.700000114K8 T9 L10 N45K8-A12 PolarHBondContact O-N 3.17Å; T9-A12 PolarHBondContact O-N 3.26Å; T9-A12 VanDerWaalsContact O-N 3.16Å; L10-A12 PolarHBondContact O-N 3.03Å; A12-N45 WeakPolarHBondContact CB-ND2 3.42Å; A12-N45 PolarHBondContact O-ND2 2.85Å; A12-N45 VanDerWaalsContact O-ND2 3.11Å
13I96.1Very high91Very high5 Ų568.7 Ų68.73%0.02637%0.367CS..SBendtrans-87.3123.8174.4-58.5175.4000108.6T9 L10 L15 A38 Y42 A135 H136 A139T9-I13 WeakPolarHBondContact O-CG1 3.27Å; T9-I13 PolarHBondContact O-N 3.21Å; L10-I13 HydrophobicContact CD2-CD1 4.38Å; L10-I13 PolarHBondContact O-N 3.3Å; L10-I13 VanDerWaalsContact O-N 3.12Å; I13-L15 PolarHBondContact O-N 3.28Å; I13-A38 HydrophobicContact CG2-CB 4.18Å; I13-Y42 HydrophobicContact CD1-CD1 4.22Å; I13-Y42 HydrophobicContact CD1-CD2 3.98Å; I13-Y42 HydrophobicContact CD1-CE2 4.29Å; I13-Y42 HydrophobicContact CD1-CG 3.96Å; I13-Y42 HydrophobicContact CG1-CD2 4.05Å; I13-Y42 HydrophobicContact CG1-CG 4.12Å; I13-A135 HydrophobicContact CD1-CB 4.46Å; I13-A135 HydrophobicContact CG2-CB 3.74Å; I13-H136 VanDerWaalsContact CG2-CE1 3.46Å; I13-H136 WeakPolarHBondContact CG2-CE1 3.42Å; I13-A139 HydrophobicContact CD1-CB 3.87Å
14P97.2Very high91.9Very high51 Ų5168.3 Ų68.333%0.33137%0.365SS..PPolyproline II helixtrans-54.5128.5175.2-26.834000112.2A38 K41 H136P14-A38 HydrophobicContact CB-CB 4.43Å; P14-K41 HydrophobicContact CG-CB 3.75Å; P14-K41 HydrophobicContact CG-CG 3.82Å; P14-H136 PolarHBondContact O-CE1 3.14Å
15L97.4Very high92.6Very high95 Ų9565 Ų6550%0.49736%0.362SS..PPolyproline II helixtrans-76.7139.5174.2-63.5-179.1000110.8I13 R131 F132I13-L15 PolarHBondContact O-N 3.28Å; L15-R131 HydrophobicContact CB-CB 4.43Å; L15-R131 HydrophobicContact CD2-CB 4.32Å; L15-F132 HydrophobicContact CD2-CD1 4.38Å; L15-F132 HydrophobicContact CD2-CE1 4.37Å
16L98.3Very high93.4Very high4 Ų468.4 Ų68.42%0.02137%0.371CS..PPolyproline II helixtrans-85.9158179.2-66.385000110.6R31 E34 E35 A38 R131L16-R31 VanDerWaalsContact CD2-CZ 3.48Å; L16-R31 VanDerWaalsContact CD2-NE 3.31Å; L16-E34 HydrophobicContact CB-CB 4.4Å; L16-E34 WeakPolarHBondContact CB-OE2 3.45Å; L16-E34 HydrophobicContact CD2-CB 3.78Å; L16-E34 HydrophobicContact CG-CB 3.88Å; L16-E35 HydrophobicContact CD2-CB 4.5Å; L16-E35 HydrophobicContact CD2-CG 3.82Å; L16-E35 VanDerWaalsContact CD2-OE1 3.24Å; L16-E35 WeakPolarHBondContact CD2-OE1 3.49Å; L16-A38 HydrophobicContact CD1-CB 4.08Å; L16-R131 PolarHBondContact N-O 2.93Å; L16-R131 VanDerWaalsContact O-CA 3.32Å; L16-R131 WeakPolarHBondContact O-CA 3.11Å
17K97.8Very high94.3Very high177 Ų17772 Ų7277%0.7739%0.387SS*.  trans-122.9-37.8-175.7-62.7179.7-175.7175.70111.5R19 E34K17-R19 PolarHBondContact O-N 2.9Å; K17-E34 PolarHBondContact N-OE2 2.79Å
18T97.7Very high95Very high22 Ų2268.4 Ų68.414%0.13537%0.371CS..  trans-76.1120.3-173-60.80000110.6A20 M27 Q30 R31 E34T18-A20 HydrophobicContact CG2-CB 3.79Å; T18-A20 PolarHBondContact O-N 3.41Å; T18-M27 HydrophobicContact CG2-CE 4.28Å; T18-M27 WeakPolarHBondContact CG2-O 3.47Å; T18-Q30 HydrophobicContact CG2-CB 4.48Å; T18-Q30 HydrophobicContact CG2-CG 4.37Å; T18-R31 HydrophobicContact CG2-CB 4.09Å; T18-R31 WeakPolarHBondContact O-CD 3.41Å; T18-R31 PolarHBondContact O-NH1 3.36Å; T18-E34 WeakPolarHBondContact CB-OE1 3.49Å; T18-E34 PolarHBondContact N-OE1 2.99Å; T18-E34 PolarHBondContact N-OE2 2.97Å; T18-E34 PolarHBondContact OG1-OE1 3.5Å
19R97.5Very high95.6Very high160 Ų16065.2 Ų65.260%0.60436%0.36SS*.  trans-89.384.9171.9-172.7177-171.6163.73.5109.2K17 P91 P130K17-R19 PolarHBondContact O-N 2.9Å; R19-P91 HydrophobicContact CG-CG 4.41Å; R19-P130 HydrophobicContact CB-CB 3.83Å; R19-P130 HydrophobicContact CB-CG 4.01Å; R19-P130 HydrophobicContact CG-CB 4.11Å
20A97.6Very high96.3Very high1 Ų166.8 Ų66.81%0.00836%0.364CS..  trans-144.3139.4179.500000111.2T18 D24 M27 R31 P91T18-A20 HydrophobicContact CG2-CB 3.79Å; T18-A20 PolarHBondContact O-N 3.41Å; A20-D24 VanDerWaalsContact CA-OD2 3.25Å; A20-D24 WeakPolarHBondContact CA-OD2 3.48Å; A20-D24 HydrophobicContact CB-CB 3.95Å; A20-M27 HydrophobicContact CB-CB 3.66Å; A20-M27 WeakPolarHBondContact CB-O 3.48Å; A20-R31 HydrophobicContact CB-CB 4.18Å; A20-P91 WeakPolarHBondContact O-CD 3.2Å
21G97Very high96.8Very high2 Ų265.3 Ų65.32%0.02136%0.356CS..  trans-106.1-176.5172.800000112.2L23 D24 W28 Y90G21-L23 PolarHBondContact O-N 2.86Å; G21-D24 PolarHBondContact N-OD2 3.47Å; G21-D24 PolarHBondContact O-N 3.45Å; G21-D24 VanDerWaalsContact O-N 3.11Å; G21-W28 VanDerWaalsContact C-CE3 3.49Å; G21-W28 VanDerWaalsContact O-CB 3.31Å; G21-W28 WeakPolarHBondContact O-CB 3.31Å; G21-Y90 WeakPolarHBondContact CA-O 3.16Å; G21-Y90 PolarHBondContact N-O 3.48Å
22P96.9Very high97.1Very high27 Ų2762 Ų6218%0.17533%0.326CS..THydrogen-bonded Turntrans-65.6-12.3-171.426.9-36.2000115.1T63 I86P22-T63 HydrophobicContact CB-CG2 3.76Å; P22-I86 HydrophobicContact CG-CG2 4.25Å
23L95.9Very high97.3Very high134 Ų13465.4 Ų65.470%0.70233%0.333SS*.THydrogen-bonded Turntrans-96.1-4.1178.7-59.6-174.5000113.7G21 G25 V88G21-L23 PolarHBondContact O-N 2.86Å; L23-G25 VanDerWaalsContact C-N 3.29Å; L23-G25 PolarHBondContact O-N 3.29Å; L23-V88 HydrophobicContact CD1-CG1 3.42Å; L23-V88 VanDerWaalsContact CD1-CG1 3.42Å; L23-V88 HydrophobicContact CG-CG1 4Å
24D97Very high97.4Very high83 Ų8366.3 Ų66.344%0.44434%0.337SS..SBendtrans-91.122.3-171.3-62.7-42.1000113.8A20 G21 D26 M27A20-D24 VanDerWaalsContact CA-OD2 3.25Å; A20-D24 WeakPolarHBondContact CA-OD2 3.48Å; A20-D24 HydrophobicContact CB-CB 3.95Å; G21-D24 PolarHBondContact N-OD2 3.47Å; G21-D24 PolarHBondContact O-N 3.45Å; G21-D24 VanDerWaalsContact O-N 3.11Å; D24-D26 PolarHBondContact O-N 3.22Å; D24-M27 HydrophobicContact CB-CB 4.14Å; D24-M27 WeakPolarHBondContact O-CB 3.47Å; D24-M27 PolarHBondContact O-N 3.43Å
25G95.7Very high97.5Very high47 Ų4763.9 Ų63.949%0.48532%0.321SS..THydrogen-bonded Turntrans51.5-120.1172.100000114L23 M27 W28 I29L23-G25 VanDerWaalsContact C-N 3.29Å; L23-G25 PolarHBondContact O-N 3.29Å; G25-M27 PolarHBondContact O-N 3.01Å; G25-W28 WeakPolarHBondContact O-CA 3.24Å; G25-W28 VanDerWaalsContact O-CB 3.24Å; G25-W28 WeakPolarHBondContact O-CB 3.47Å; G25-W28 PolarHBondContact O-N 2.86Å; G25-I29 PolarHBondContact O-N 2.89Å
26D96.9Very high97.5Very high138 Ų13863.8 Ų63.874%0.73831%0.314SS*.Hα-helixtrans-60.8-32-178.7-68.9-18.3000113.3D24 W28 I29 Q30D24-D26 PolarHBondContact O-N 3.22Å; D26-W28 VanDerWaalsContact C-N 3.27Å; D26-W28 PolarHBondContact O-N 2.94Å; D26-I29 WeakPolarHBondContact O-CB 3.5Å; D26-I29 PolarHBondContact O-N 3.35Å; D26-Q30 PolarHBondContact O-N 3.45Å
27M97.6Very high97.5Very high108 Ų10869.7 Ų69.753%0.53234%0.342SS..Hα-helixtrans-68.2-30.5175.4-65-171.260.800111.6T18 A20 D24 G25 Q30 R31T18-M27 HydrophobicContact CG2-CE 4.28Å; T18-M27 WeakPolarHBondContact CG2-O 3.47Å; A20-M27 HydrophobicContact CB-CB 3.66Å; A20-M27 WeakPolarHBondContact CB-O 3.48Å; D24-M27 HydrophobicContact CB-CB 4.14Å; D24-M27 WeakPolarHBondContact O-CB 3.47Å; D24-M27 PolarHBondContact O-N 3.43Å; G25-M27 PolarHBondContact O-N 3.01Å; M27-Q30 PolarHBondContact O-N 3.29Å; M27-R31 WeakPolarHBondContact O-CB 3.41Å; M27-R31 PolarHBondContact O-N 3.06Å
28W98.1Very high97.5Very high13 Ų1361.2 Ų61.25%0.04931%0.305CS..Hα-helixtrans-66.3-41.5172-179.9-126.8000111.7G21 G25 D26 Q30 R31 L32 L61 G62 I86 Y90G21-W28 VanDerWaalsContact C-CE3 3.49Å; G21-W28 VanDerWaalsContact O-CB 3.31Å; G21-W28 WeakPolarHBondContact O-CB 3.31Å; G25-W28 WeakPolarHBondContact O-CA 3.24Å; G25-W28 VanDerWaalsContact O-CB 3.24Å; G25-W28 WeakPolarHBondContact O-CB 3.47Å; G25-W28 PolarHBondContact O-N 2.86Å; D26-W28 VanDerWaalsContact C-N 3.27Å; D26-W28 PolarHBondContact O-N 2.94Å; W28-Q30 VanDerWaalsContact C-N 3.29Å; W28-Q30 PolarHBondContact O-N 2.93Å; W28-R31 HydrophobicContact CE3-CB 3.95Å; W28-R31 HydrophobicContact CE3-CG 3.84Å; W28-R31 HydrophobicContact CZ3-CB 4.23Å; W28-R31 HydrophobicContact CZ3-CG 3.6Å; W28-R31 WeakPolarHBondContact O-CB 3.38Å; W28-R31 PolarHBondContact O-N 3.19Å; W28-L32 HydrophobicContact CD2-CD1 4.4Å; W28-L32 HydrophobicContact CD2-CG 4.07Å; W28-L32 HydrophobicContact CH2-CD2 3.85Å; W28-L32 HydrophobicContact CH2-CG 4.24Å; W28-L32 HydrophobicContact CZ2-CD1 4.15Å; W28-L32 HydrophobicContact CZ2-CD2 3.45Å; W28-L32 VanDerWaalsContact CZ2-CD2 3.45Å; W28-L32 HydrophobicContact CZ2-CG 3.73Å; W28-L32 WeakPolarHBondContact O-CG 3.33Å; W28-L32 PolarHBondContact O-N 3.33Å; W28-L61 PolarHBondContact NE1-O 2.95Å; W28-G62 WeakPolarHBondContact CZ2-O 3.39Å; W28-I86 HydrophobicContact CH2-CG1 4.37Å; W28-I86 HydrophobicContact CH2-CG2 3.94Å; W28-I86 HydrophobicContact CZ2-CG1 4.45Å; W28-I86 HydrophobicContact CZ2-CG2 4.34Å; W28-Y90 HydrophobicContact CH2-CD1 4.04Å; W28-Y90 HydrophobicContact CH2-CE1 4.19Å; W28-Y90 AromaticContact CZ3-CD1 3.74Å; W28-Y90 HydrophobicContact CZ3-CD1 3.74Å; W28-Y90 AromaticContact CZ3-CE1 3.99Å; W28-Y90 HydrophobicContact CZ3-CE1 3.99Å
29I97.6Very high97.5Very high86 Ų8660.7 Ų60.744%0.44130%0.302SS..Hα-helixtrans-60.8-42.4175.7-59.3174.1000110.2G25 D26 L32 K33G25-I29 PolarHBondContact O-N 2.89Å; D26-I29 WeakPolarHBondContact O-CB 3.5Å; D26-I29 PolarHBondContact O-N 3.35Å; I29-L32 PolarHBondContact O-N 2.98Å; I29-K33 WeakPolarHBondContact O-CG 3.37Å; I29-K33 PolarHBondContact O-N 2.94Å; I29-K33 VanDerWaalsContact O-N 3.12Å
30Q97.9Very high97.5Very high86 Ų8657.4 Ų57.440%0.40230%0.295SS..Hα-helixtrans-62.4-44.8175-17960.123.500111.8T18 D26 M27 W28 L32 K33 E34T18-Q30 HydrophobicContact CG2-CB 4.48Å; T18-Q30 HydrophobicContact CG2-CG 4.37Å; D26-Q30 PolarHBondContact O-N 3.45Å; M27-Q30 PolarHBondContact O-N 3.29Å; W28-Q30 VanDerWaalsContact C-N 3.29Å; W28-Q30 PolarHBondContact O-N 2.93Å; Q30-L32 PolarHBondContact O-N 3.4Å; Q30-K33 PolarHBondContact O-N 3.34Å; Q30-E34 PolarHBondContact O-N 2.94Å
31R98.2Very high97.5Very high0 Ų061.3 Ų61.30%031%0.312CS..Hα-helixtrans-59.9-44.2174.8174.358.1177.6-135.47.5111.9L16 T18 A20 M27 W28 K33 E34 E35 Y90 P130 F132L16-R31 VanDerWaalsContact CD2-CZ 3.48Å; L16-R31 VanDerWaalsContact CD2-NE 3.31Å; T18-R31 HydrophobicContact CG2-CB 4.09Å; T18-R31 WeakPolarHBondContact O-CD 3.41Å; T18-R31 PolarHBondContact O-NH1 3.36Å; A20-R31 HydrophobicContact CB-CB 4.18Å; M27-R31 WeakPolarHBondContact O-CB 3.41Å; M27-R31 PolarHBondContact O-N 3.06Å; W28-R31 HydrophobicContact CE3-CB 3.95Å; W28-R31 HydrophobicContact CE3-CG 3.84Å; W28-R31 HydrophobicContact CZ3-CB 4.23Å; W28-R31 HydrophobicContact CZ3-CG 3.6Å; W28-R31 WeakPolarHBondContact O-CB 3.38Å; W28-R31 PolarHBondContact O-N 3.19Å; R31-K33 VanDerWaalsContact C-N 3.31Å; R31-K33 PolarHBondContact O-N 3.25Å; R31-E34 WeakPolarHBondContact O-CA 3.42Å; R31-E34 WeakPolarHBondContact O-CB 3.39Å; R31-E34 PolarHBondContact O-N 3.31Å; R31-E35 HydrophobicContact CG-CG 4.43Å; R31-E35 IonicContact CZ-OE1 2.82Å; R31-E35 VanDerWaalsContact CZ-OE1 3.23Å; R31-E35 IonicContact NE-OE1 2.82Å; R31-E35 PolarHBondContact NE-OE1 3.37Å; R31-E35 IonicContact NH2-OE1 3.49Å; R31-E35 PolarHBondContact NH2-OE1 2.81Å; R31-E35 WeakPolarHBondContact O-CG 3.38Å; R31-E35 PolarHBondContact O-N 2.95Å; R31-Y90 PolarHBondContact NH2-OH 2.95Å; R31-P130 PolarHBondContact NH1-O 3.02Å; R31-F132 PolarHBondContact NH2-O 2.81Å
32L97.7Very high97.5Very high18 Ų1861.7 Ų61.79%0.09431%0.312CS..Hα-helixtrans-60.5-39.1178.4-80.1177.4000112.5W28 I29 Q30 E34 E35 Y36 W65W28-L32 HydrophobicContact CD2-CD1 4.4Å; W28-L32 HydrophobicContact CD2-CG 4.07Å; W28-L32 HydrophobicContact CH2-CD2 3.85Å; W28-L32 HydrophobicContact CH2-CG 4.24Å; W28-L32 HydrophobicContact CZ2-CD1 4.15Å; W28-L32 HydrophobicContact CZ2-CD2 3.45Å; W28-L32 VanDerWaalsContact CZ2-CD2 3.45Å; W28-L32 HydrophobicContact CZ2-CG 3.73Å; W28-L32 WeakPolarHBondContact O-CG 3.33Å; W28-L32 PolarHBondContact O-N 3.33Å; I29-L32 PolarHBondContact O-N 2.98Å; Q30-L32 PolarHBondContact O-N 3.4Å; L32-E34 VanDerWaalsContact C-N 3.27Å; L32-E34 PolarHBondContact O-N 2.92Å; L32-E35 WeakPolarHBondContact O-CB 3.37Å; L32-E35 PolarHBondContact O-N 3.11Å; L32-Y36 WeakPolarHBondContact O-CD2 3.48Å; L32-Y36 PolarHBondContact O-N 3.15Å; L32-W65 HydrophobicContact CD2-CZ2 4.22Å
33K97.9Very high97.4Very high117 Ų11761.8 Ų61.851%0.50931%0.313SS..Hα-helixtrans-58-41.9173.6-69.8174.3-176173.50111.5I29 Q30 R31 Q37I29-K33 WeakPolarHBondContact O-CG 3.37Å; I29-K33 PolarHBondContact O-N 2.94Å; I29-K33 VanDerWaalsContact O-N 3.12Å; Q30-K33 PolarHBondContact O-N 3.34Å; R31-K33 VanDerWaalsContact C-N 3.31Å; R31-K33 PolarHBondContact O-N 3.25Å; K33-Q37 VanDerWaalsContact O-CG 3.29Å; K33-Q37 WeakPolarHBondContact O-CG 3.48Å; K33-Q37 PolarHBondContact O-N 3.11Å
34E98.5Very high97.4Very high24 Ų2460.1 Ų60.111%0.11230%0.301CS..Hα-helixtrans-66.4-40.4175.9-61.6172.7-169.200111.7L16 K17 T18 Q30 R31 L32 Q37 A38L16-E34 HydrophobicContact CB-CB 4.4Å; L16-E34 WeakPolarHBondContact CB-OE2 3.45Å; L16-E34 HydrophobicContact CD2-CB 3.78Å; L16-E34 HydrophobicContact CG-CB 3.88Å; K17-E34 PolarHBondContact N-OE2 2.79Å; T18-E34 WeakPolarHBondContact CB-OE1 3.49Å; T18-E34 PolarHBondContact N-OE1 2.99Å; T18-E34 PolarHBondContact N-OE2 2.97Å; T18-E34 PolarHBondContact OG1-OE1 3.5Å; Q30-E34 PolarHBondContact O-N 2.94Å; R31-E34 WeakPolarHBondContact O-CA 3.42Å; R31-E34 WeakPolarHBondContact O-CB 3.39Å; R31-E34 PolarHBondContact O-N 3.31Å; L32-E34 VanDerWaalsContact C-N 3.27Å; L32-E34 PolarHBondContact O-N 2.92Å; E34-Q37 PolarHBondContact O-N 3.42Å; E34-A38 WeakPolarHBondContact O-CB 3.37Å; E34-A38 PolarHBondContact O-N 3.22Å
35E98.4Very high97.3Very high0 Ų058.1 Ų58.10%029%0.29CS..Hα-helixtrans-60.8-47.7175.8-65.6-67.1173.900111.8L16 R31 L32 A38 L39 Y90 G133 I134L16-E35 HydrophobicContact CD2-CB 4.5Å; L16-E35 HydrophobicContact CD2-CG 3.82Å; L16-E35 VanDerWaalsContact CD2-OE1 3.24Å; L16-E35 WeakPolarHBondContact CD2-OE1 3.49Å; R31-E35 HydrophobicContact CG-CG 4.43Å; R31-E35 IonicContact CZ-OE1 2.82Å; R31-E35 VanDerWaalsContact CZ-OE1 3.23Å; R31-E35 IonicContact NE-OE1 2.82Å; R31-E35 PolarHBondContact NE-OE1 3.37Å; R31-E35 IonicContact NH2-OE1 3.49Å; R31-E35 PolarHBondContact NH2-OE1 2.81Å; R31-E35 WeakPolarHBondContact O-CG 3.38Å; R31-E35 PolarHBondContact O-N 2.95Å; L32-E35 WeakPolarHBondContact O-CB 3.37Å; L32-E35 PolarHBondContact O-N 3.11Å; E35-A38 PolarHBondContact O-N 3.29Å; E35-L39 WeakPolarHBondContact O-CB 3.41Å; E35-L39 WeakPolarHBondContact O-CG 3.46Å; E35-L39 PolarHBondContact O-N 3.2Å; E35-Y90 WeakPolarHBondContact OE1-CE1 3.37Å; E35-Y90 PolarHBondContact OE1-OH 3.38Å; E35-G133 WeakPolarHBondContact OE1-CA 3.44Å; E35-G133 WeakPolarHBondContact OE2-CA 3.36Å; E35-I134 HydrophobicContact CB-CD1 4.44Å; E35-I134 HydrophobicContact CG-CD1 4.38Å; E35-I134 PolarHBondContact OE2-N 3.5Å
36Y97.9Very high97.2Very high92 Ų9256.3 Ų56.336%0.36127%0.27SS..Hα-helixtrans-61.9-44.7177.3-81.8-65.9000111.9L32 A38 L39 I40 S58 W65L32-Y36 WeakPolarHBondContact O-CD2 3.48Å; L32-Y36 PolarHBondContact O-N 3.15Å; Y36-A38 VanDerWaalsContact C-N 3.33Å; Y36-A38 PolarHBondContact O-N 3.12Å; Y36-L39 PolarHBondContact O-N 3.16Å; Y36-I40 WeakPolarHBondContact O-CB 3.46Å; Y36-I40 WeakPolarHBondContact O-CD1 3.49Å; Y36-I40 WeakPolarHBondContact O-CG1 3.22Å; Y36-I40 PolarHBondContact O-N 2.96Å; Y36-S58 PolarHBondContact OH-OG 3.32Å; Y36-W65 HydrophobicContact CD1-CH2 4.29Å; Y36-W65 AromaticContact CE1-CH2 3.82Å; Y36-W65 HydrophobicContact CE1-CH2 3.82Å; Y36-W65 HydrophobicContact CE1-CZ3 4.21Å; Y36-W65 HydrophobicContact CE2-CH2 4.44Å; Y36-W65 AromaticContact CZ-CH2 3.9Å
37Q97.8Very high97.1Very high128 Ų12855.9 Ų55.960%0.59826%0.261SS*.Hα-helixtrans-60.5-43176.1-75.2175.8-10.400111.9K33 E34 K41K33-Q37 VanDerWaalsContact O-CG 3.29Å; K33-Q37 WeakPolarHBondContact O-CG 3.48Å; K33-Q37 PolarHBondContact O-N 3.11Å; E34-Q37 PolarHBondContact O-N 3.42Å; Q37-K41 WeakPolarHBondContact O-CB 3.46Å; Q37-K41 PolarHBondContact O-N 2.9Å
38A98.1Very high97Very high0 Ų055.2 Ų55.20%027%0.273CS..Hα-helixtrans-65.2-42.3177.800000112.2I13 P14 L16 E34 E35 Y36 Y42 A135I13-A38 HydrophobicContact CG2-CB 4.18Å; P14-A38 HydrophobicContact CB-CB 4.43Å; L16-A38 HydrophobicContact CD1-CB 4.08Å; E34-A38 WeakPolarHBondContact O-CB 3.37Å; E34-A38 PolarHBondContact O-N 3.22Å; E35-A38 PolarHBondContact O-N 3.29Å; Y36-A38 VanDerWaalsContact C-N 3.33Å; Y36-A38 PolarHBondContact O-N 3.12Å; A38-Y42 WeakPolarHBondContact O-CB 3.24Å; A38-Y42 PolarHBondContact O-N 3.42Å; A38-A135 HydrophobicContact CB-CB 4.18Å
39L97.8Very high96.7Very high11 Ų1158 Ų586%0.05830%0.299CS..Hα-helixtrans-65.6-48.3177-77.2169.7000112.4E35 Y36 K41 Y42 V43 F54 I56 W65 I134 A135 I138E35-L39 WeakPolarHBondContact O-CB 3.41Å; E35-L39 WeakPolarHBondContact O-CG 3.46Å; E35-L39 PolarHBondContact O-N 3.2Å; Y36-L39 PolarHBondContact O-N 3.16Å; L39-K41 VanDerWaalsContact C-N 3.31Å; L39-K41 PolarHBondContact O-N 3.39Å; L39-Y42 PolarHBondContact O-N 3.5Å; L39-V43 WeakPolarHBondContact O-CG2 3.32Å; L39-V43 PolarHBondContact O-N 2.88Å; L39-F54 HydrophobicContact CD2-CE2 4.17Å; L39-F54 HydrophobicContact CD2-CZ 4.44Å; L39-I56 HydrophobicContact CD1-CD1 3.96Å; L39-I56 HydrophobicContact CD2-CD1 3.9Å; L39-I56 HydrophobicContact CD2-CG1 4.5Å; L39-W65 HydrophobicContact CD1-CE3 4.45Å; L39-W65 HydrophobicContact CD1-CH2 3.65Å; L39-W65 HydrophobicContact CD1-CZ3 3.51Å; L39-I134 HydrophobicContact CD1-CB 4.37Å; L39-I134 HydrophobicContact CD1-CG2 4.21Å; L39-I134 HydrophobicContact CD2-CB 4.48Å; L39-I134 HydrophobicContact CD2-CG2 4.08Å; L39-A135 HydrophobicContact CD2-CB 3.92Å; L39-A135 HydrophobicContact CG-CB 4.3Å; L39-I138 HydrophobicContact CD2-CD1 4.19Å
40I96.8Very high96.4Very high91 Ų9161.5 Ų61.547%0.46732%0.318SS..Hα-helixtrans-57.4-48.9177.5-70.2164.3000109.4Y36 Y42 V43 E44Y36-I40 WeakPolarHBondContact O-CB 3.46Å; Y36-I40 WeakPolarHBondContact O-CD1 3.49Å; Y36-I40 WeakPolarHBondContact O-CG1 3.22Å; Y36-I40 PolarHBondContact O-N 2.96Å; I40-Y42 VanDerWaalsContact C-N 3.29Å; I40-Y42 PolarHBondContact O-N 3.3Å; I40-V43 PolarHBondContact O-N 3.2Å; I40-E44 HydrophobicContact CG2-CG 4.35Å; I40-E44 WeakPolarHBondContact O-CG 3.36Å; I40-E44 PolarHBondContact O-N 3.41Å
41K97.1Very high96Very high82 Ų8262 Ų6236%0.35732%0.323SS..Hα-helixtrans-62.5-38.4-180-173.355.5178.7168.70112.2P14 Q37 L39 E44 N45P14-K41 HydrophobicContact CG-CB 3.75Å; P14-K41 HydrophobicContact CG-CG 3.82Å; Q37-K41 WeakPolarHBondContact O-CB 3.46Å; Q37-K41 PolarHBondContact O-N 2.9Å; L39-K41 VanDerWaalsContact C-N 3.31Å; L39-K41 PolarHBondContact O-N 3.39Å; K41-E44 WeakPolarHBondContact CD-OE2 3.45Å; K41-E44 IonicContact NZ-OE2 3.6Å; K41-E44 PolarHBondContact O-N 3.11Å; K41-N45 VanDerWaalsContact CE-OD1 3.27Å; K41-N45 WeakPolarHBondContact CE-OD1 3.45Å; K41-N45 PolarHBondContact NZ-OD1 2.88Å; K41-N45 WeakPolarHBondContact O-CB 3.39Å; K41-N45 PolarHBondContact O-N 2.9Å; K41-N45 PolarHBondContact O-ND2 3.11Å; K41-N45 PolarHBondContact O-OD1 3.04Å
42Y97Very high95.8Very high10 Ų1064.3 Ų64.34%0.03934%0.336CS..Hα-helixtrans-64.2-45.2176.6-176-150.9000111.8T9 I13 A38 L39 I40 N45 N46 W53 F54 A135 I138 A139T9-Y42 HydrophobicContact CG2-CD2 4.27Å; T9-Y42 HydrophobicContact CG2-CE2 3.5Å; I13-Y42 HydrophobicContact CD1-CD1 4.22Å; I13-Y42 HydrophobicContact CD1-CD2 3.98Å; I13-Y42 HydrophobicContact CD1-CE2 4.29Å; I13-Y42 HydrophobicContact CD1-CG 3.96Å; I13-Y42 HydrophobicContact CG1-CD2 4.05Å; I13-Y42 HydrophobicContact CG1-CG 4.12Å; A38-Y42 WeakPolarHBondContact O-CB 3.24Å; A38-Y42 PolarHBondContact O-N 3.42Å; L39-Y42 PolarHBondContact O-N 3.5Å; I40-Y42 VanDerWaalsContact C-N 3.29Å; I40-Y42 PolarHBondContact O-N 3.3Å; Y42-N45 PolarHBondContact O-N 2.88Å; Y42-N46 WeakPolarHBondContact CE2-ND2 3.36Å; Y42-N46 WeakPolarHBondContact CE2-OD1 3.49Å; Y42-N46 WeakPolarHBondContact O-CB 3.25Å; Y42-N46 VanDerWaalsContact O-CG 3.23Å; Y42-N46 PolarHBondContact O-N 3.43Å; Y42-N46 PolarHBondContact O-ND2 3.43Å; Y42-W53 HydrophobicContact CE1-CZ2 4.32Å; Y42-W53 AromaticContact CZ-NE1 3.89Å; Y42-W53 WeakPolarHBondContact OH-CZ2 3.03Å; Y42-W53 PolarHBondContact OH-NE1 2.94Å; Y42-F54 AromaticContact CD1-CE1 3.54Å; Y42-F54 HydrophobicContact CD1-CE1 3.54Å; Y42-F54 AromaticContact CD1-CZ 3.49Å; Y42-F54 HydrophobicContact CD1-CZ 3.49Å; Y42-F54 VanDerWaalsContact CD1-CZ 3.49Å; Y42-F54 HydrophobicContact CE1-CD1 4.41Å; Y42-F54 AromaticContact CE1-CE1 3.38Å; Y42-F54 HydrophobicContact CE1-CE1 3.38Å; Y42-F54 AromaticContact CE1-CZ 3.81Å; Y42-F54 HydrophobicContact CE1-CZ 3.81Å; Y42-F54 HydrophobicContact CG-CE1 4.39Å; Y42-F54 HydrophobicContact CG-CZ 4.36Å; Y42-A135 HydrophobicContact CD1-CB 4.22Å; Y42-I138 HydrophobicContact CE1-CG2 4.12Å; Y42-A139 HydrophobicContact CE1-CB 3.89Å
43V96.1Very high95.7Very high30 Ų3064.5 Ų64.518%0.18234%0.335CS..Hα-helixtrans-64.1-41.3176.11750000111.6L39 I40 N45 N46 K47 F54L39-V43 WeakPolarHBondContact O-CG2 3.32Å; L39-V43 PolarHBondContact O-N 2.88Å; I40-V43 PolarHBondContact O-N 3.2Å; V43-N45 PolarHBondContact O-N 3Å; V43-N46 PolarHBondContact O-N 2.97Å; V43-K47 HydrophobicContact CG1-CD 4.09Å; V43-K47 HydrophobicContact CG1-CG 4.42Å; V43-K47 WeakPolarHBondContact O-CB 3.24Å; V43-K47 WeakPolarHBondContact O-CG 3.38Å; V43-K47 PolarHBondContact O-N 3.43Å; V43-F54 HydrophobicContact CG2-CE1 4.3Å; V43-F54 HydrophobicContact CG2-CE2 3.95Å; V43-F54 HydrophobicContact CG2-CZ 3.66Å
44E96Very high95.7Very high99 Ų9959 Ų5946%0.46331%0.312SS..Hα-helixtrans-57.8-47.1174-75.8175.917800111.9I40 K41 N46 K47 A48I40-E44 HydrophobicContact CG2-CG 4.35Å; I40-E44 WeakPolarHBondContact O-CG 3.36Å; I40-E44 PolarHBondContact O-N 3.41Å; K41-E44 WeakPolarHBondContact CD-OE2 3.45Å; K41-E44 IonicContact NZ-OE2 3.6Å; K41-E44 PolarHBondContact O-N 3.11Å; E44-N46 VanDerWaalsContact C-N 3.33Å; E44-N46 PolarHBondContact O-N 3.11Å; E44-K47 PolarHBondContact O-N 3.39Å; E44-A48 WeakPolarHBondContact O-CB 3.47Å; E44-A48 PolarHBondContact O-N 3.31Å
45N94.8Very high95.7Very high40 Ų4065.8 Ų65.821%0.21434%0.336CS..Hα-helixtrans-63.9-40.5178.7-64.3-17.9000111.3A12 K41 Y42 V43 A48 A49A12-N45 WeakPolarHBondContact CB-ND2 3.42Å; A12-N45 PolarHBondContact O-ND2 2.85Å; A12-N45 VanDerWaalsContact O-ND2 3.11Å; K41-N45 VanDerWaalsContact CE-OD1 3.27Å; K41-N45 WeakPolarHBondContact CE-OD1 3.45Å; K41-N45 PolarHBondContact NZ-OD1 2.88Å; K41-N45 WeakPolarHBondContact O-CB 3.39Å; K41-N45 PolarHBondContact O-N 2.9Å; K41-N45 PolarHBondContact O-ND2 3.11Å; K41-N45 PolarHBondContact O-OD1 3.04Å; Y42-N45 PolarHBondContact O-N 2.88Å; V43-N45 PolarHBondContact O-N 3Å; N45-A48 PolarHBondContact O-N 2.8Å; N45-A49 WeakPolarHBondContact O-CB 3.48Å; N45-A49 PolarHBondContact O-N 2.78Å; N45-A49 VanDerWaalsContact O-N 3.11Å
46N94Very high95.7Very high9 Ų966.8 Ų66.85%0.04834%0.342CS..Hα-helixtrans-62.7-45.6176.4-73.7-12.3000111.7Y42 V43 E44 A49 D50 N51 W53Y42-N46 WeakPolarHBondContact CE2-ND2 3.36Å; Y42-N46 WeakPolarHBondContact CE2-OD1 3.49Å; Y42-N46 WeakPolarHBondContact O-CB 3.25Å; Y42-N46 VanDerWaalsContact O-CG 3.23Å; Y42-N46 PolarHBondContact O-N 3.43Å; Y42-N46 PolarHBondContact O-ND2 3.43Å; V43-N46 PolarHBondContact O-N 2.97Å; E44-N46 VanDerWaalsContact C-N 3.33Å; E44-N46 PolarHBondContact O-N 3.11Å; N46-A49 CarbonylContact O-C 3.58Å; N46-A49 PolarHBondContact O-N 2.72Å; N46-A49 VanDerWaalsContact O-N 3.15Å; N46-D50 PolarHBondContact O-N 3.35Å; N46-N51 WeakPolarHBondContact CB-O 3.25Å; N46-N51 CarbonylContact O-C 3.57Å; N46-N51 PolarHBondContact O-N 3.23Å; N46-W53 PolarHBondContact ND2-NE1 3.47Å
47K94.2Very high95.7Very high130 Ų13066.7 Ų66.757%0.56534%0.344SS*.Hα-helixtrans-63.1-41.4176.4-74.4177177.4179.70112.3V43 E44 A49 D50 D52V43-K47 HydrophobicContact CG1-CD 4.09Å; V43-K47 HydrophobicContact CG1-CG 4.42Å; V43-K47 WeakPolarHBondContact O-CB 3.24Å; V43-K47 WeakPolarHBondContact O-CG 3.38Å; V43-K47 PolarHBondContact O-N 3.43Å; E44-K47 PolarHBondContact O-N 3.39Å; K47-A49 PolarHBondContact O-N 2.77Å; K47-D50 PolarHBondContact O-N 2.51Å; K47-D50 VanDerWaalsContact O-N 3.14Å; K47-D52 WeakPolarHBondContact CE-OD2 3.5Å; K47-D52 HydrophobicContact CG-CB 3.96Å
48A94.4Very high95.7Very high93 Ų9361.4 Ų61.477%0.76932%0.322SS*.Hα-helixtrans-64.1-24.717600000112.9E44 N45E44-A48 WeakPolarHBondContact O-CB 3.47Å; E44-A48 PolarHBondContact O-N 3.31Å; N45-A48 PolarHBondContact O-N 2.8Å
49A92.1Very high95.6Very high72 Ų7263.8 Ų63.860%0.59533%0.334SS*.THydrogen-bonded Turntrans-97.18.7176.800000113.8N45 N46 K47 N51N45-A49 WeakPolarHBondContact O-CB 3.48Å; N45-A49 PolarHBondContact O-N 2.78Å; N45-A49 VanDerWaalsContact O-N 3.11Å; N46-A49 CarbonylContact O-C 3.58Å; N46-A49 PolarHBondContact O-N 2.72Å; N46-A49 VanDerWaalsContact O-N 3.15Å; K47-A49 PolarHBondContact O-N 2.77Å; A49-N51 PolarHBondContact O-N 2.86Å
50D91.2Very high95.5Very high159 Ų15973 Ų7385%0.8538%0.377SS*.THydrogen-bonded Turntrans51.437.2-174-161.734.2000113.8N46 K47N46-D50 PolarHBondContact O-N 3.35Å; K47-D50 PolarHBondContact O-N 2.51Å; K47-D50 VanDerWaalsContact O-N 3.14Å
51N90.3Very high95.5Very high96 Ų9674.4 Ų74.451%0.51339%0.385SS..  trans-132.742.6-177.5-171.132.6000110.5N46 A49 W53N46-N51 WeakPolarHBondContact CB-O 3.25Å; N46-N51 CarbonylContact O-C 3.57Å; N46-N51 PolarHBondContact O-N 3.23Å; A49-N51 PolarHBondContact O-N 2.86Å; N51-W53 VanDerWaalsContact O-CD1 3.32Å; N51-W53 PolarHBondContact O-N 3.18Å
52D93.4Very high95.5Very high49 Ų4970.5 Ų70.526%0.26237%0.368SS..  trans-69.6124.3172.2-166.513.1000109.1K47 W70K47-D52 WeakPolarHBondContact CE-OD2 3.5Å; K47-D52 HydrophobicContact CG-CB 3.96Å; D52-W70 VanDerWaalsContact C-CZ2 3.45Å; D52-W70 HydrophobicContact CB-CZ2 4.25Å; D52-W70 VanDerWaalsContact O-CZ2 3.29Å; D52-W70 WeakPolarHBondContact O-CZ2 3.29Å; D52-W70 PolarHBondContact O-NE1 2.85Å
53W96.6Very high95.5Very high22 Ų2272 Ų728%0.08338%0.378CS..  trans-138.3-2.1-168.971.3-89.9000114.9Y42 N46 N51 C69 W70 I138 L142 L146Y42-W53 HydrophobicContact CE1-CZ2 4.32Å; Y42-W53 AromaticContact CZ-NE1 3.89Å; Y42-W53 WeakPolarHBondContact OH-CZ2 3.03Å; Y42-W53 PolarHBondContact OH-NE1 2.94Å; N46-W53 PolarHBondContact ND2-NE1 3.47Å; N51-W53 VanDerWaalsContact O-CD1 3.32Å; N51-W53 PolarHBondContact O-N 3.18Å; W53-C69 HydrophobicContact CE3-CB 4.25Å; W53-C69 HydrophobicContact CZ3-CB 4.29Å; W53-C69 CarbonylContact O-C 3.55Å; W53-C69 WeakPolarHBondContact O-CA 3.32Å; W53-W70 VanDerWaalsContact C-CE2 3.5Å; W53-W70 PolarHBondContact O-N 2.75Å; W53-I138 HydrophobicContact CH2-CG2 3.25Å; W53-I138 HydrophobicContact CZ2-CG2 3.47Å; W53-I138 VanDerWaalsContact CZ2-CG2 3.47Å; W53-I138 HydrophobicContact CZ3-CG2 4.12Å; W53-L142 HydrophobicContact CH2-CB 4.24Å; W53-L142 HydrophobicContact CH2-CD2 4.16Å; W53-L142 HydrophobicContact CH2-CG 4.14Å; W53-L142 HydrophobicContact CZ3-CD2 3.8Å; W53-L142 HydrophobicContact CZ3-CG 3.92Å; W53-L146 HydrophobicContact CE3-CD1 4Å; W53-L146 HydrophobicContact CZ3-CD1 3.65Å
54F98Very high95.6Very high3 Ų377.2 Ų77.21%0.01339%0.394CS..EExtended strand (participates in β ladder)trans-154.8157.117674.9-83.5000112.8L39 Y42 V43 I56 K68 C69 I138L39-F54 HydrophobicContact CD2-CE2 4.17Å; L39-F54 HydrophobicContact CD2-CZ 4.44Å; Y42-F54 AromaticContact CD1-CE1 3.54Å; Y42-F54 HydrophobicContact CD1-CE1 3.54Å; Y42-F54 AromaticContact CD1-CZ 3.49Å; Y42-F54 HydrophobicContact CD1-CZ 3.49Å; Y42-F54 VanDerWaalsContact CD1-CZ 3.49Å; Y42-F54 HydrophobicContact CE1-CD1 4.41Å; Y42-F54 AromaticContact CE1-CE1 3.38Å; Y42-F54 HydrophobicContact CE1-CE1 3.38Å; Y42-F54 AromaticContact CE1-CZ 3.81Å; Y42-F54 HydrophobicContact CE1-CZ 3.81Å; Y42-F54 HydrophobicContact CG-CE1 4.39Å; Y42-F54 HydrophobicContact CG-CZ 4.36Å; V43-F54 HydrophobicContact CG2-CE1 4.3Å; V43-F54 HydrophobicContact CG2-CE2 3.95Å; V43-F54 HydrophobicContact CG2-CZ 3.66Å; F54-I56 HydrophobicContact CD2-CG1 4.26Å; F54-I56 HydrophobicContact CD2-CG2 4.46Å; F54-I56 HydrophobicContact CE2-CG1 4.23Å; F54-K68 CarbonylContact C-O 3.53Å; F54-K68 WeakPolarHBondContact CA-O 3.22Å; F54-C69 HydrophobicContact CB-CB 4Å; F54-I138 HydrophobicContact CD1-CG2 3.96Å; F54-I138 HydrophobicContact CD2-CD1 4.15Å; F54-I138 HydrophobicContact CD2-CG2 4.43Å; F54-I138 HydrophobicContact CE1-CG2 4.02Å; F54-I138 HydrophobicContact CE2-CD1 4Å; F54-I138 HydrophobicContact CE2-CG2 4.48Å; F54-I138 HydrophobicContact CG-CG2 4.18Å; F54-I138 HydrophobicContact CZ-CG2 4.29Å
55R97.6Very high95.7Very high165 Ų16572.5 Ų72.562%0.62337%0.372SS*.EExtended strand (participates in β ladder)trans-143.4127.6169-178.4175.7173.3174.1-3.1108.9E57 G67 K68 W70R55-E57 IonicContact CZ-OE1 3.6Å; R55-E57 IonicContact NE-OE1 2.9Å; R55-E57 PolarHBondContact NE-OE1 3.17Å; R55-E57 IonicContact NH2-OE1 3.58Å; R55-E57 PolarHBondContact NH2-OE1 3.09Å; R55-G67 CarbonylContact O-C 3.53Å; R55-G67 VanDerWaalsContact O-CA 3.28Å; R55-G67 WeakPolarHBondContact O-CA 3.35Å; R55-K68 PolarHBondContact N-O 2.77Å; R55-K68 PolarHBondContact O-N 3Å; R55-K68 VanDerWaalsContact O-O 3.12Å; R55-W70 HydrophobicContact CB-CH2 4.47Å; R55-W70 HydrophobicContact CB-CZ3 4.29Å
56I98Very high95.9Very high22 Ų2276.1 Ų76.111%0.11338%0.384CS..EExtended strand (participates in β ladder)trans-135.6150.917857.4166.8000111.1L39 F54 W65 Y66 L82 F84 I134 I138L39-I56 HydrophobicContact CD1-CD1 3.96Å; L39-I56 HydrophobicContact CD2-CD1 3.9Å; L39-I56 HydrophobicContact CD2-CG1 4.5Å; F54-I56 HydrophobicContact CD2-CG1 4.26Å; F54-I56 HydrophobicContact CD2-CG2 4.46Å; F54-I56 HydrophobicContact CE2-CG1 4.23Å; I56-W65 HydrophobicContact CB-CE3 4.44Å; I56-W65 HydrophobicContact CD1-CE3 3.71Å; I56-W65 HydrophobicContact CD1-CZ3 4.05Å; I56-W65 HydrophobicContact CG1-CE3 4.18Å; I56-W65 HydrophobicContact CG1-CZ3 4.39Å; I56-Y66 WeakPolarHBondContact CA-O 3.35Å; I56-L82 HydrophobicContact CG2-CD2 3.67Å; I56-L82 HydrophobicContact CG2-CG 4.36Å; I56-F84 HydrophobicContact CD1-CE1 4.37Å; I56-F84 HydrophobicContact CD1-CZ 4.15Å; I56-I134 HydrophobicContact CD1-CG2 3.86Å; I56-I138 HydrophobicContact CD1-CD1 3.54Å; I56-I138 HydrophobicContact CG1-CD1 4.45Å
57E97.6Very high96.1Very high90 Ų9076.8 Ų76.842%0.42139%0.393SS..EExtended strand (participates in β ladder)trans-135.3161.6175.8-63.9175.7-168.600107.9R55 W65 Y66R55-E57 IonicContact CZ-OE1 3.6Å; R55-E57 IonicContact NE-OE1 2.9Å; R55-E57 PolarHBondContact NE-OE1 3.17Å; R55-E57 IonicContact NH2-OE1 3.58Å; R55-E57 PolarHBondContact NH2-OE1 3.09Å; E57-W65 WeakPolarHBondContact O-CA 3.11Å; E57-Y66 PolarHBondContact N-O 3.01Å; E57-Y66 PolarHBondContact O-N 3Å; E57-Y66 VanDerWaalsContact O-O 3.12Å
58S97.8Very high96.3Very high17 Ų1774 Ų7412%0.11938%0.38CS..EExtended strand (participates in β ladder)trans-116.9164.3177.484.40000111.9Y36 G62 R64Y36-S58 PolarHBondContact OH-OG 3.32Å; S58-G62 WeakPolarHBondContact OG-CA 3.38Å; S58-R64 CarbonylContact C-O 3.48Å; S58-R64 WeakPolarHBondContact CA-O 3.31Å; S58-R64 WeakPolarHBondContact CB-O 3.48Å
59N97.5Very high96.5Very high50 Ų5069.5 Ų69.527%0.26734%0.344SS..  trans-64.2170.3159.368.6-10.2000111L61 G62 T63 R64N59-L61 PolarHBondContact O-N 3.36Å; N59-L61 VanDerWaalsContact O-N 3.11Å; N59-G62 PolarHBondContact O-N 3.37Å; N59-G62 WeakPolarHBondContact OD1-CA 3.19Å; N59-G62 PolarHBondContact OD1-N 2.96Å; N59-T63 PolarHBondContact ND2-OG1 2.81Å; N59-T63 PolarHBondContact OD1-N 3.18Å; N59-R64 PolarHBondContact N-O 2.76Å; N59-R64 PolarHBondContact OD1-N 3.09Å; N59-R64 VanDerWaalsContact OD1-N 3.11Å; N59-R64 PolarHBondContact OD1-O 3.32Å
60Q95.5Very high96.7Very high205 Ų20567.8 Ų67.896%0.95832%0.322SS*.THydrogen-bonded Turntrans-57.1-30.2-177.8-68.6-177.9-10.700113.9
61L96.2Very high97Very high119 Ų11963.2 Ų63.262%0.62329%0.293SS*.THydrogen-bonded Turntrans-87.1-4.7-179.8-60.6177.9000113.6W28 N59 T63W28-L61 PolarHBondContact NE1-O 2.95Å; N59-L61 PolarHBondContact O-N 3.36Å; N59-L61 VanDerWaalsContact O-N 3.11Å; L61-T63 HydrophobicContact CB-CG2 4.03Å; L61-T63 PolarHBondContact O-N 2.69Å
62G97.3Very high97.2Very high0 Ų063.8 Ų63.80%030%0.295CS..SBendtrans65.414.5-176.100000114.9W28 S58 N59 W65 I86W28-G62 WeakPolarHBondContact CZ2-O 3.39Å; S58-G62 WeakPolarHBondContact OG-CA 3.38Å; N59-G62 PolarHBondContact O-N 3.37Å; N59-G62 WeakPolarHBondContact OD1-CA 3.19Å; N59-G62 PolarHBondContact OD1-N 2.96Å; G62-W65 PolarHBondContact O-NE1 3.22Å; G62-I86 WeakPolarHBondContact O-CG1 3.3Å
63T97.6Very high97.1Very high41 Ų4163.4 Ų63.425%0.25229%0.292SS..SBendtrans-93.1-21.6-175.556.60000113.6P22 N59 L61 D85 I86P22-T63 HydrophobicContact CB-CG2 3.76Å; N59-T63 PolarHBondContact ND2-OG1 2.81Å; N59-T63 PolarHBondContact OD1-N 3.18Å; L61-T63 HydrophobicContact CB-CG2 4.03Å; L61-T63 PolarHBondContact O-N 2.69Å; T63-D85 CarbonylContact O-C 3.46Å; T63-D85 WeakPolarHBondContact O-CA 3.39Å; T63-I86 PolarHBondContact O-N 3.47Å
64R98Very high96.9Very high140 Ų14068.5 Ų68.553%0.52832%0.321SS..EExtended strand (participates in β ladder)trans-125131174.3176.5169.1-66.1166.41.6109.2S58 N59 Y66 D85S58-R64 CarbonylContact C-O 3.48Å; S58-R64 WeakPolarHBondContact CA-O 3.31Å; S58-R64 WeakPolarHBondContact CB-O 3.48Å; N59-R64 PolarHBondContact N-O 2.76Å; N59-R64 PolarHBondContact OD1-N 3.09Å; N59-R64 VanDerWaalsContact OD1-N 3.11Å; N59-R64 PolarHBondContact OD1-O 3.32Å; R64-Y66 HydrophobicContact CG-CD1 4.47Å; R64-D85 WeakPolarHBondContact CB-OD1 3.45Å; R64-D85 WeakPolarHBondContact CG-OD1 3.28Å; R64-D85 IonicContact CZ-OD1 2.88Å; R64-D85 IonicContact NE-OD1 3.12Å; R64-D85 PolarHBondContact NE-OD1 2.93Å; R64-D85 IonicContact NE-OD2 3.78Å; R64-D85 IonicContact NH2-OD1 3.02Å; R64-D85 IonicContact NH2-OD2 3.78Å; R64-D85 PolarHBondContact NH2-OD2 3.2Å
65W98.5Very high96.5Very high1 Ų177.2 Ų77.20%0.00436%0.364CS..EExtended strand (participates in β ladder)trans-120.9141.4179.9-66.976.2000110.2L32 Y36 L39 I56 E57 G62 S83 F84 I134L32-W65 HydrophobicContact CD2-CZ2 4.22Å; Y36-W65 HydrophobicContact CD1-CH2 4.29Å; Y36-W65 AromaticContact CE1-CH2 3.82Å; Y36-W65 HydrophobicContact CE1-CH2 3.82Å; Y36-W65 HydrophobicContact CE1-CZ3 4.21Å; Y36-W65 HydrophobicContact CE2-CH2 4.44Å; Y36-W65 AromaticContact CZ-CH2 3.9Å; L39-W65 HydrophobicContact CD1-CE3 4.45Å; L39-W65 HydrophobicContact CD1-CH2 3.65Å; L39-W65 HydrophobicContact CD1-CZ3 3.51Å; I56-W65 HydrophobicContact CB-CE3 4.44Å; I56-W65 HydrophobicContact CD1-CE3 3.71Å; I56-W65 HydrophobicContact CD1-CZ3 4.05Å; I56-W65 HydrophobicContact CG1-CE3 4.18Å; I56-W65 HydrophobicContact CG1-CZ3 4.39Å; E57-W65 WeakPolarHBondContact O-CA 3.11Å; G62-W65 PolarHBondContact O-NE1 3.22Å; W65-S83 WeakPolarHBondContact O-CA 3.42Å; W65-F84 HydrophobicContact CB-CD1 4.04Å; W65-F84 HydrophobicContact CB-CD2 3.91Å; W65-F84 HydrophobicContact CB-CE1 3.59Å; W65-F84 HydrophobicContact CB-CE2 3.46Å; W65-F84 VanDerWaalsContact CB-CE2 3.46Å; W65-F84 HydrophobicContact CB-CG 4.19Å; W65-F84 HydrophobicContact CB-CZ 3.26Å; W65-F84 AromaticContact CD1-CE2 3.58Å; W65-F84 HydrophobicContact CD2-CE2 4.24Å; W65-F84 HydrophobicContact CD2-CZ 4.06Å; W65-F84 HydrophobicContact CG-CD2 4.22Å; W65-F84 HydrophobicContact CG-CE1 4.34Å; W65-F84 AromaticContact CG-CE2 3.46Å; W65-F84 HydrophobicContact CG-CE2 3.46Å; W65-F84 VanDerWaalsContact CG-CE2 3.46Å; W65-F84 AromaticContact CG-CZ 3.52Å; W65-F84 HydrophobicContact CG-CZ 3.52Å; W65-F84 PolarHBondContact N-O 3.19Å; W65-F84 PolarHBondContact O-N 3.42Å; W65-I134 HydrophobicContact CD2-CD1 3.91Å; W65-I134 HydrophobicContact CE3-CD1 4.46Å; W65-I134 HydrophobicContact CG-CD1 4.48Å; W65-I134 HydrophobicContact CH2-CD1 3.94Å; W65-I134 HydrophobicContact CZ2-CD1 3.32Å; W65-I134 HydrophobicContact CZ3-CD1 4.47Å
66Y98.3Very high96.3Very high115 Ų11572.5 Ų72.545%0.45135%0.348SS..EExtended strand (participates in β ladder)trans-151.3156.4-178.754.6-87000110.1I56 E57 R64 L82I56-Y66 WeakPolarHBondContact CA-O 3.35Å; E57-Y66 PolarHBondContact N-O 3.01Å; E57-Y66 PolarHBondContact O-N 3Å; E57-Y66 VanDerWaalsContact O-O 3.12Å; R64-Y66 HydrophobicContact CG-CD1 4.47Å; Y66-L82 CarbonylContact C-O 3.51Å; Y66-L82 VanDerWaalsContact CA-O 3.31Å; Y66-L82 WeakPolarHBondContact CA-O 3.31Å
67G98.1Very high96.2Very high23 Ų2375.6 Ų75.624%0.23736%0.36CS..EExtended strand (participates in β ladder)trans163.2-148.518000000110.9R55 L82R55-G67 CarbonylContact O-C 3.53Å; R55-G67 VanDerWaalsContact O-CA 3.28Å; R55-G67 WeakPolarHBondContact O-CA 3.35Å; G67-L82 PolarHBondContact N-O 3.47Å; G67-L82 PolarHBondContact O-N 3.41Å
68K98.2Very high96.1Very high71 Ų7172.1 Ų72.131%0.30934%0.343SS..EExtended strand (participates in β ladder)trans-137.2147.3-178.2-66.4-179.5174.5-70.10110.7F54 R55 E79 F80 D81F54-K68 CarbonylContact C-O 3.53Å; F54-K68 WeakPolarHBondContact CA-O 3.22Å; R55-K68 PolarHBondContact N-O 2.77Å; R55-K68 PolarHBondContact O-N 3Å; R55-K68 VanDerWaalsContact O-O 3.12Å; K68-E79 HydrophobicContact CB-CG 4.29Å; K68-E79 HydrophobicContact CD-CG 4.01Å; K68-E79 WeakPolarHBondContact CD-OE1 3.11Å; K68-E79 IonicContact NZ-OE1 3.37Å; K68-F80 VanDerWaalsContact CA-O 3.26Å; K68-F80 WeakPolarHBondContact CA-O 3.38Å; K68-D81 IonicContact NZ-OD1 3.83Å; K68-D81 PolarHBondContact NZ-OD1 3.13Å
69C98.1Very high96.1Very high0 Ų073.1 Ų73.10%035%0.346CS..EExtended strand (participates in β ladder)trans-121.8158.9162.864.40000109.4W53 F54 E79 F80 L142 L146W53-C69 HydrophobicContact CE3-CB 4.25Å; W53-C69 HydrophobicContact CZ3-CB 4.29Å; W53-C69 CarbonylContact O-C 3.55Å; W53-C69 WeakPolarHBondContact O-CA 3.32Å; F54-C69 HydrophobicContact CB-CB 4Å; C69-E79 WeakPolarHBondContact O-CA 3.29Å; C69-F80 PolarHBondContact N-O 2.94Å; C69-F80 PolarHBondContact O-N 3.21Å; C69-L142 HydrophobicContact CB-CD2 4.17Å; C69-L146 HydrophobicContact CB-CD1 4.39Å
70W97.3Very high96.1Very high36 Ų3671 Ų7114%0.13634%0.335CS..EExtended strand (participates in β ladder)trans-139.9156.7176.355.791.4000112.1D52 W53 R55 K77 Y78 E79D52-W70 VanDerWaalsContact C-CZ2 3.45Å; D52-W70 HydrophobicContact CB-CZ2 4.25Å; D52-W70 VanDerWaalsContact O-CZ2 3.29Å; D52-W70 WeakPolarHBondContact O-CZ2 3.29Å; D52-W70 PolarHBondContact O-NE1 2.85Å; W53-W70 VanDerWaalsContact C-CE2 3.5Å; W53-W70 PolarHBondContact O-N 2.75Å; R55-W70 HydrophobicContact CB-CH2 4.47Å; R55-W70 HydrophobicContact CB-CZ3 4.29Å; W70-K77 HydrophobicContact CB-CD 4.38Å; W70-K77 VanDerWaalsContact CB-CE 3.46Å; W70-K77 HydrophobicContact CB-CG 3.96Å; W70-K77 VanDerWaalsContact CD2-CE 3.48Å; W70-K77 HydrophobicContact CG-CD 4.24Å; W70-K77 HydrophobicContact CG-CG 4.14Å; W70-Y78 CarbonylContact C-O 3.54Å; W70-Y78 WeakPolarHBondContact CA-O 3.46Å; W70-Y78 WeakPolarHBondContact CB-O 3.46Å; W70-E79 HydrophobicContact CB-CB 4.26Å; W70-E79 HydrophobicContact CB-CG 4.49Å
71Y96.3Very high96.2Very high62 Ų6264.6 Ų64.624%0.24331%0.307CS..EExtended strand (participates in β ladder)trans-130.4132.7178.7-169-98.7000108.7Q73 Y78 L146 A147 I150 P151Y71-Q73 HydrophobicContact CD1-CB 4.18Å; Y71-Q73 HydrophobicContact CE1-CB 4.03Å; Y71-Y78 PolarHBondContact N-O 2.94Å; Y71-Y78 PolarHBondContact O-N 2.81Å; Y71-L146 HydrophobicContact CD2-CB 4.09Å; Y71-A147 HydrophobicContact CE2-CB 4.22Å; Y71-I150 HydrophobicContact CD1-CB 3.95Å; Y71-I150 HydrophobicContact CD1-CG2 3.62Å; Y71-I150 HydrophobicContact CE1-CB 4.45Å; Y71-I150 HydrophobicContact CE1-CG2 4.39Å; Y71-I150 HydrophobicContact CG-CB 4.17Å; Y71-I150 HydrophobicContact CG-CG1 4.46Å; Y71-I150 HydrophobicContact CG-CG2 4.06Å; Y71-P151 HydrophobicContact CE1-CG 3.89Å
72I94.4Very high96.3Very high109 Ų10959 Ų5956%0.55928%0.278SS*.EExtended strand (participates in β ladder)trans-101.1122.8179.2-60.2176.5000108.2K76I72-K76 WeakPolarHBondContact CA-O 3.42Å
73Q92.3Very high96.3Very high41 Ų4161.2 Ų61.219%0.19229%0.293CS..EExtended strand (participates in β ladder)trans-141.1133.8173.9179.6169.4-16.400109.1Y71 M75 K76 Y78 I154Y71-Q73 HydrophobicContact CD1-CB 4.18Å; Y71-Q73 HydrophobicContact CE1-CB 4.03Å; Q73-M75 VanDerWaalsContact C-N 3.26Å; Q73-M75 PolarHBondContact O-N 2.87Å; Q73-K76 PolarHBondContact N-O 2.86Å; Q73-K76 WeakPolarHBondContact O-CB 3.37Å; Q73-K76 PolarHBondContact O-N 2.96Å; Q73-Y78 HydrophobicContact CB-CE2 4.16Å; Q73-I154 HydrophobicContact CB-CD1 4.17Å; Q73-I154 HydrophobicContact CG-CD1 4.44Å; Q73-I154 VanDerWaalsContact OE1-CD1 3.31Å
74D91.7Very high96.3Very high129 Ų12959.7 Ų59.769%0.6928%0.283SS*.THydrogen-bonded Turntrans51.943.3-179.6-53.9-39.6000113.1K76D74-K76 PolarHBondContact O-N 2.99Å; D74-K76 VanDerWaalsContact O-N 3.11Å
75M90.8Very high96.3Very high186 Ų18657 Ų5792%0.91628%0.279SS*.THydrogen-bonded Turntrans6112.6-176.4-56.5-63.3-6900115.1Q73Q73-M75 VanDerWaalsContact C-N 3.26Å; Q73-M75 PolarHBondContact O-N 2.87Å
76K93.6Very high96.3Very high65 Ų6557.6 Ų57.628%0.28328%0.282SS..EExtended strand (participates in β ladder)trans-107.3137.2177.5-70.6-178.4170.9-1740110.8I72 Q73 D74 Y78 H161 D164I72-K76 WeakPolarHBondContact CA-O 3.42Å; Q73-K76 PolarHBondContact N-O 2.86Å; Q73-K76 WeakPolarHBondContact O-CB 3.37Å; Q73-K76 PolarHBondContact O-N 2.96Å; D74-K76 PolarHBondContact O-N 2.99Å; D74-K76 VanDerWaalsContact O-N 3.11Å; K76-Y78 HydrophobicContact CB-CE2 3.75Å; K76-H161 HydrophobicContact CD-CB 3.97Å; K76-D164 IonicContact NZ-OD1 2.94Å; K76-D164 PolarHBondContact NZ-OD1 2.65Å; K76-D164 IonicContact NZ-OD2 2.79Å; K76-D164 PolarHBondContact NZ-OD2 3.03Å
77K95.2Very high96.2Very high88 Ų8853.7 Ų53.738%0.38327%0.271SS..EExtended strand (participates in β ladder)trans-98.1108.8-179.3-176-165.9179.3-158.80110.1W70 E79 H161W70-K77 HydrophobicContact CB-CD 4.38Å; W70-K77 VanDerWaalsContact CB-CE 3.46Å; W70-K77 HydrophobicContact CB-CG 3.96Å; W70-K77 VanDerWaalsContact CD2-CE 3.48Å; W70-K77 HydrophobicContact CG-CD 4.24Å; W70-K77 HydrophobicContact CG-CG 4.14Å; K77-E79 IonicContact NZ-OE2 2.62Å; K77-E79 PolarHBondContact NZ-OE2 3.05Å; K77-H161 PolarHBondContact N-NE2 3.01Å; K77-H161 PolarHBondContact O-CD2 2.71Å; K77-H161 VanDerWaalsContact O-CD2 3.31Å; K77-H161 PolarHBondContact O-NE2 2.83Å; K77-H161 VanDerWaalsContact O-NE2 3.1Å
78Y96.2Very high96.1Very high16 Ų1657.5 Ų57.56%0.06329%0.289CS..EExtended strand (participates in β ladder)trans-92.5121.1173.9-60.2-93.6000109.3W70 Y71 Q73 K76 I154 V159 H161W70-Y78 CarbonylContact C-O 3.54Å; W70-Y78 WeakPolarHBondContact CA-O 3.46Å; W70-Y78 WeakPolarHBondContact CB-O 3.46Å; Y71-Y78 PolarHBondContact N-O 2.94Å; Y71-Y78 PolarHBondContact O-N 2.81Å; Q73-Y78 HydrophobicContact CB-CE2 4.16Å; K76-Y78 HydrophobicContact CB-CE2 3.75Å; Y78-I154 HydrophobicContact CD1-CD1 4.07Å; Y78-I154 HydrophobicContact CD1-CG1 4.26Å; Y78-I154 HydrophobicContact CD2-CD1 3.67Å; Y78-I154 HydrophobicContact CE1-CD1 3.81Å; Y78-I154 HydrophobicContact CE1-CG1 3.82Å; Y78-I154 HydrophobicContact CE2-CD1 3.41Å; Y78-I154 VanDerWaalsContact CE2-CD1 3.41Å; Y78-I154 HydrophobicContact CE2-CG1 4.3Å; Y78-I154 HydrophobicContact CG-CD1 3.99Å; Y78-I154 VanDerWaalsContact CZ-CD1 3.47Å; Y78-V159 HydrophobicContact CD1-CG1 3.57Å; Y78-V159 HydrophobicContact CE1-CG1 4.05Å; Y78-V159 HydrophobicContact CG-CG1 4.49Å; Y78-H161 HydrophobicContact CE1-CB 3.89Å
79E96.7Very high96.1Very high38 Ų3856.9 Ų56.918%0.17829%0.294CS..EExtended strand (participates in β ladder)trans-119.1133.7-173.2-175.3-17996.200110.4K68 C69 W70 K77 R162K68-E79 HydrophobicContact CB-CG 4.29Å; K68-E79 HydrophobicContact CD-CG 4.01Å; K68-E79 WeakPolarHBondContact CD-OE1 3.11Å; K68-E79 IonicContact NZ-OE1 3.37Å; C69-E79 WeakPolarHBondContact O-CA 3.29Å; W70-E79 HydrophobicContact CB-CB 4.26Å; W70-E79 HydrophobicContact CB-CG 4.49Å; K77-E79 IonicContact NZ-OE2 2.62Å; K77-E79 PolarHBondContact NZ-OE2 3.05Å; E79-R162 IonicContact OE1-CZ 3.39Å; E79-R162 IonicContact OE1-NH1 2.8Å; E79-R162 PolarHBondContact OE1-NH1 3.25Å; E79-R162 IonicContact OE1-NH2 3.23Å; E79-R162 PolarHBondContact OE1-NH2 3.01Å
80F97.3Very high96.1Very high7 Ų757.1 Ų57.13%0.03130%0.295CS..EExtended strand (participates in β ladder)trans-131.7141.6-174.5-50.2-75.9000110.8K68 C69 L82 L99 L102 L146 I150 V159K68-F80 VanDerWaalsContact CA-O 3.26Å; K68-F80 WeakPolarHBondContact CA-O 3.38Å; C69-F80 PolarHBondContact N-O 2.94Å; C69-F80 PolarHBondContact O-N 3.21Å; F80-L82 PolarHBondContact O-N 3.43Å; F80-L99 HydrophobicContact CB-CD2 4.23Å; F80-L102 HydrophobicContact CD1-CD1 4.31Å; F80-L102 HydrophobicContact CD1-CD2 4.09Å; F80-L102 HydrophobicContact CD1-CG 4.21Å; F80-L102 HydrophobicContact CE1-CD1 4.36Å; F80-L102 HydrophobicContact CE1-CD2 3.84Å; F80-L102 HydrophobicContact CE1-CG 4.37Å; F80-L146 HydrophobicContact CD2-CD2 4.45Å; F80-I150 HydrophobicContact CD2-CD1 4.36Å; F80-I150 HydrophobicContact CE1-CD1 4.31Å; F80-I150 HydrophobicContact CE2-CD1 3.54Å; F80-I150 HydrophobicContact CE2-CG1 3.96Å; F80-I150 HydrophobicContact CE2-CG2 4.35Å; F80-I150 HydrophobicContact CZ-CD1 3.51Å; F80-I150 HydrophobicContact CZ-CG1 4.27Å; F80-I150 HydrophobicContact CZ-CG2 4.25Å; F80-V159 HydrophobicContact CE1-CG1 4.13Å; F80-V159 HydrophobicContact CE1-CG2 4.41Å; F80-V159 HydrophobicContact CZ-CG1 4.1Å
81D97.8Very high96.1Very high70 Ų7055.6 Ų55.637%0.37429%0.289SS..EExtended strand (participates in β ladder)trans-65.2127.9167.9-74.5-18.4000111.2K68 L99 P100 E101K68-D81 IonicContact NZ-OD1 3.83Å; K68-D81 PolarHBondContact NZ-OD1 3.13Å; D81-L99 WeakPolarHBondContact O-CA 3.4Å; D81-L99 WeakPolarHBondContact O-CD2 3.5Å; D81-P100 WeakPolarHBondContact O-CD 3.02Å; D81-E101 WeakPolarHBondContact CB-OE1 3.33Å; D81-E101 PolarHBondContact N-OE1 3.19Å
82L98.1Very high96.1Very high2 Ų255.1 Ų55.11%0.0130%0.295CS..EExtended strand (participates in β ladder)trans-113.7130.217717363.3000109.1I56 Y66 G67 F80 L97 A98 L99 L142I56-L82 HydrophobicContact CG2-CD2 3.67Å; I56-L82 HydrophobicContact CG2-CG 4.36Å; Y66-L82 CarbonylContact C-O 3.51Å; Y66-L82 VanDerWaalsContact CA-O 3.31Å; Y66-L82 WeakPolarHBondContact CA-O 3.31Å; G67-L82 PolarHBondContact N-O 3.47Å; G67-L82 PolarHBondContact O-N 3.41Å; F80-L82 PolarHBondContact O-N 3.43Å; L82-L97 HydrophobicContact CD1-CB 4.22Å; L82-A98 WeakPolarHBondContact CA-O 3.2Å; L82-L99 HydrophobicContact CB-CD2 4.19Å; L82-L99 HydrophobicContact CD1-CD2 4.03Å; L82-L142 HydrophobicContact CD1-CD2 3.95Å; L82-L142 HydrophobicContact CD2-CD2 3.7Å; L82-L142 HydrophobicContact CG-CD2 4.45Å
83S97.7Very high96.2Very high45 Ų4552.8 Ų52.832%0.31529%0.286SS..EExtended strand (participates in β ladder)trans-146.5152.2174.7630000112.2W65 A98W65-S83 WeakPolarHBondContact O-CA 3.42Å; S83-A98 PolarHBondContact N-O 3.19Å; S83-A98 WeakPolarHBondContact O-CB 3.23Å; S83-A98 PolarHBondContact O-N 3.44Å
84F98Very high96.4Very high9 Ų952 Ų524%0.03928%0.283CS..EExtended strand (participates in β ladder)trans-164.7150.917255.3-83.2000111.2I56 W65 I86 P95 E96 L97 I134I56-F84 HydrophobicContact CD1-CE1 4.37Å; I56-F84 HydrophobicContact CD1-CZ 4.15Å; W65-F84 HydrophobicContact CB-CD1 4.04Å; W65-F84 HydrophobicContact CB-CD2 3.91Å; W65-F84 HydrophobicContact CB-CE1 3.59Å; W65-F84 HydrophobicContact CB-CE2 3.46Å; W65-F84 VanDerWaalsContact CB-CE2 3.46Å; W65-F84 HydrophobicContact CB-CG 4.19Å; W65-F84 HydrophobicContact CB-CZ 3.26Å; W65-F84 AromaticContact CD1-CE2 3.58Å; W65-F84 HydrophobicContact CD2-CE2 4.24Å; W65-F84 HydrophobicContact CD2-CZ 4.06Å; W65-F84 HydrophobicContact CG-CD2 4.22Å; W65-F84 HydrophobicContact CG-CE1 4.34Å; W65-F84 AromaticContact CG-CE2 3.46Å; W65-F84 HydrophobicContact CG-CE2 3.46Å; W65-F84 VanDerWaalsContact CG-CE2 3.46Å; W65-F84 AromaticContact CG-CZ 3.52Å; W65-F84 HydrophobicContact CG-CZ 3.52Å; W65-F84 PolarHBondContact N-O 3.19Å; W65-F84 PolarHBondContact O-N 3.42Å; F84-I86 HydrophobicContact CD2-CD1 4.15Å; F84-I86 HydrophobicContact CE2-CD1 3.94Å; F84-P95 HydrophobicContact CB-CB 4.44Å; F84-P95 HydrophobicContact CD2-CB 3.57Å; F84-P95 HydrophobicContact CD2-CG 4.26Å; F84-P95 HydrophobicContact CE2-CB 4.15Å; F84-P95 HydrophobicContact CE2-CG 4.39Å; F84-P95 HydrophobicContact CG-CB 4.24Å; F84-E96 WeakPolarHBondContact CB-O 3.34Å; F84-L97 HydrophobicContact CB-CD2 4.15Å; F84-L97 HydrophobicContact CD1-CD2 3.36Å; F84-L97 HydrophobicContact CD2-CD2 4.23Å; F84-L97 HydrophobicContact CE1-CD2 3.73Å; F84-L97 HydrophobicContact CG-CD2 3.66Å; F84-L97 HydrophobicContact CZ-CD2 4.3Å; F84-I134 HydrophobicContact CE2-CD1 4.24Å; F84-I134 HydrophobicContact CE2-CG1 4.33Å; F84-I134 HydrophobicContact CE2-CG2 4.02Å; F84-I134 HydrophobicContact CZ-CG2 3.52Å
85D97.6Very high96.7Very high84 Ų8445.8 Ų45.845%0.44925%0.25SS..EExtended strand (participates in β ladder)trans-101148.2169.3-71.7-21.8000109.5T63 R64T63-D85 CarbonylContact O-C 3.46Å; T63-D85 WeakPolarHBondContact O-CA 3.39Å; R64-D85 WeakPolarHBondContact CB-OD1 3.45Å; R64-D85 WeakPolarHBondContact CG-OD1 3.28Å; R64-D85 IonicContact CZ-OD1 2.88Å; R64-D85 IonicContact NE-OD1 3.12Å; R64-D85 PolarHBondContact NE-OD1 2.93Å; R64-D85 IonicContact NE-OD2 3.78Å; R64-D85 IonicContact NH2-OD1 3.02Å; R64-D85 IonicContact NH2-OD2 3.78Å; R64-D85 PolarHBondContact NH2-OD2 3.2Å
86I97.9Very high97Very high13 Ų1342 Ų427%0.06723%0.23CC..PPolyproline II helixtrans-78.8120.3174.3-60.6-53.1000108.7P22 W28 G62 T63 F84 Y90 P95 I134P22-I86 HydrophobicContact CG-CG2 4.25Å; W28-I86 HydrophobicContact CH2-CG1 4.37Å; W28-I86 HydrophobicContact CH2-CG2 3.94Å; W28-I86 HydrophobicContact CZ2-CG1 4.45Å; W28-I86 HydrophobicContact CZ2-CG2 4.34Å; G62-I86 WeakPolarHBondContact O-CG1 3.3Å; T63-I86 PolarHBondContact O-N 3.47Å; F84-I86 HydrophobicContact CD2-CD1 4.15Å; F84-I86 HydrophobicContact CE2-CD1 3.94Å; I86-Y90 VanDerWaalsContact CG2-CB 3.46Å; I86-Y90 HydrophobicContact CG2-CD1 3.89Å; I86-Y90 HydrophobicContact CG2-CD2 4.19Å; I86-Y90 HydrophobicContact CG2-CG 3.58Å; I86-P95 HydrophobicContact CD1-CB 4.48Å; I86-I134 HydrophobicContact CD1-CD1 4.09Å; I86-I134 HydrophobicContact CD1-CG1 4.38Å
87P97.3Very high97.1Very high33 Ų3339.1 Ų39.121%0.21422%0.218CC..PPolyproline II helixtrans-66.2150.4178.126.9-32.5000110.6S89 Y90 T93P87-S89 PolarHBondContact O-N 3.33Å; P87-S89 VanDerWaalsContact O-N 3.13Å; P87-Y90 HydrophobicContact CG-CD2 4.48Å; P87-Y90 WeakPolarHBondContact O-CB 3.19Å; P87-Y90 PolarHBondContact O-N 2.87Å; P87-T93 HydrophobicContact CG-CG2 4.17Å
88V96.7Very high97.3Very high103 Ų10335.3 Ų35.362%0.62420%0.203SC*.THydrogen-bonded Turntrans-57.4-31.4177.2175.50000112.1L23 Y90L23-V88 HydrophobicContact CD1-CG1 3.42Å; L23-V88 VanDerWaalsContact CD1-CG1 3.42Å; L23-V88 HydrophobicContact CG-CG1 4Å; V88-Y90 VanDerWaalsContact C-N 3.29Å; V88-Y90 PolarHBondContact O-N 2.87Å
89S97Very high97.3Very high58 Ų5834.6 Ų34.641%0.40620%0.2SC..THydrogen-bonded Turntrans-82.85.1177.753.50000114.6P87 S92 T93P87-S89 PolarHBondContact O-N 3.33Å; P87-S89 VanDerWaalsContact O-N 3.13Å; S89-S92 WeakPolarHBondContact O-CA 3.49Å; S89-S92 WeakPolarHBondContact O-CB 3.25Å; S89-S92 PolarHBondContact O-N 3.17Å; S89-T93 WeakPolarHBondContact CB-OG1 3.31Å; S89-T93 PolarHBondContact O-N 2.85Å; S89-T93 WeakPolarHBondContact OG-CB 3.27Å; S89-T93 PolarHBondContact OG-OG1 2.8Å
90Y98Very high97.3Very high6 Ų635.9 Ų35.92%0.02421%0.212CC..THydrogen-bonded Turntrans-59.8142.7174.3-168.9-98000111.2G21 W28 R31 E35 I86 P87 V88 S92 T93 W125 G133 I134G21-Y90 WeakPolarHBondContact CA-O 3.16Å; G21-Y90 PolarHBondContact N-O 3.48Å; W28-Y90 HydrophobicContact CH2-CD1 4.04Å; W28-Y90 HydrophobicContact CH2-CE1 4.19Å; W28-Y90 AromaticContact CZ3-CD1 3.74Å; W28-Y90 HydrophobicContact CZ3-CD1 3.74Å; W28-Y90 AromaticContact CZ3-CE1 3.99Å; W28-Y90 HydrophobicContact CZ3-CE1 3.99Å; R31-Y90 PolarHBondContact NH2-OH 2.95Å; E35-Y90 WeakPolarHBondContact OE1-CE1 3.37Å; E35-Y90 PolarHBondContact OE1-OH 3.38Å; I86-Y90 VanDerWaalsContact CG2-CB 3.46Å; I86-Y90 HydrophobicContact CG2-CD1 3.89Å; I86-Y90 HydrophobicContact CG2-CD2 4.19Å; I86-Y90 HydrophobicContact CG2-CG 3.58Å; P87-Y90 HydrophobicContact CG-CD2 4.48Å; P87-Y90 WeakPolarHBondContact O-CB 3.19Å; P87-Y90 PolarHBondContact O-N 2.87Å; V88-Y90 VanDerWaalsContact C-N 3.29Å; V88-Y90 PolarHBondContact O-N 2.87Å; Y90-S92 VanDerWaalsContact C-N 3.35Å; Y90-T93 VanDerWaalsContact CD2-O 3.29Å; Y90-T93 WeakPolarHBondContact CD2-O 3.3Å; Y90-W125 HydrophobicContact CE2-CH2 4.19Å; Y90-W125 AromaticContact CE2-CZ2 3.96Å; Y90-W125 HydrophobicContact CE2-CZ2 3.96Å; Y90-G133 VanDerWaalsContact OH-CA 3.25Å; Y90-G133 WeakPolarHBondContact OH-CA 3.48Å; Y90-I134 PolarHBondContact OH-N 2.66Å
91P97.7Very high97.1Very high3 Ų339.1 Ų39.12%0.01923%0.227CC..THydrogen-bonded Turncis-85.75.7-0.236.1-37.2000114R19 A20 T93 W125 V129 P130R19-P91 HydrophobicContact CG-CG 4.41Å; A20-P91 WeakPolarHBondContact O-CD 3.2Å; P91-T93 PolarHBondContact O-N 3.19Å; P91-W125 PolarHBondContact O-NE1 3.2Å; P91-V129 HydrophobicContact CG-CG1 4.37Å; P91-P130 HydrophobicContact CG-CB 3.88Å
92S97.1Very high97Very high53 Ų5335.9 Ų35.937%0.37121%0.21SC..THydrogen-bonded Turntrans-64.9-32.5179.5-49.80000111.8S89 Y90S89-S92 WeakPolarHBondContact O-CA 3.49Å; S89-S92 WeakPolarHBondContact O-CB 3.25Å; S89-S92 PolarHBondContact O-N 3.17Å; Y90-S92 VanDerWaalsContact C-N 3.35Å
93T96.5Very high96.8Very high60 Ų6039.3 Ų39.337%0.36823%0.228SC..SBendtrans-108.4135.1170.6-540000109.8P87 S89 Y90 P91P87-T93 HydrophobicContact CG-CG2 4.17Å; S89-T93 WeakPolarHBondContact CB-OG1 3.31Å; S89-T93 PolarHBondContact O-N 2.85Å; S89-T93 WeakPolarHBondContact OG-CB 3.27Å; S89-T93 PolarHBondContact OG-OG1 2.8Å; Y90-T93 VanDerWaalsContact CD2-O 3.29Å; Y90-T93 WeakPolarHBondContact CD2-O 3.3Å; P91-T93 PolarHBondContact O-N 3.19Å
94N96.4Very high96.6Very high23 Ų2340.6 Ų40.612%0.12325%0.249CC..  trans-70.1153.217464.3-81.4000111.6F121 W125N94-F121 HydrophobicContact CB-CE1 3.87Å; N94-F121 HydrophobicContact CB-CZ 4.42Å; N94-W125 HydrophobicContact CB-CD2 3.55Å; N94-W125 HydrophobicContact CB-CE3 3.84Å; N94-W125 HydrophobicContact CB-CG 4.03Å; N94-W125 HydrophobicContact CB-CH2 4.12Å; N94-W125 HydrophobicContact CB-CZ2 3.85Å; N94-W125 HydrophobicContact CB-CZ3 4.11Å
95P97Very high96.5Very high0 Ų044.5 Ų44.50%027%0.266CS..  trans-65.3148.317028.8-34.8000110.7F84 I86 L97 A137F84-P95 HydrophobicContact CB-CB 4.44Å; F84-P95 HydrophobicContact CD2-CB 3.57Å; F84-P95 HydrophobicContact CD2-CG 4.26Å; F84-P95 HydrophobicContact CE2-CB 4.15Å; F84-P95 HydrophobicContact CE2-CG 4.39Å; F84-P95 HydrophobicContact CG-CB 4.24Å; I86-P95 HydrophobicContact CD1-CB 4.48Å; P95-L97 HydrophobicContact CB-CD2 4.49Å; P95-L97 HydrophobicContact CG-CD2 4.32Å; P95-A137 HydrophobicContact CG-CB 3.95Å
96E96.4Very high96.3Very high106 Ų10641.5 Ų41.550%0.49525%0.251SS..  trans-92.798.3173.8-63.9-175.813000109F84 A98 K114F84-E96 WeakPolarHBondContact CB-O 3.34Å; E96-A98 PolarHBondContact O-N 2.99Å; E96-K114 HydrophobicContact CB-CD 4.02Å; E96-K114 HydrophobicContact CB-CG 4.37Å; E96-K114 WeakPolarHBondContact OE2-CE 3.48Å; E96-K114 IonicContact OE2-NZ 2.78Å; E96-K114 PolarHBondContact OE2-NZ 2.97Å
97L97.5Very high96Very high4 Ų445.7 Ų45.72%0.02129%0.287CS..  trans-69.9128.2-178.6-53.9179.1000110.2L82 F84 P95 K114 I115 I138 L142L82-L97 HydrophobicContact CD1-CB 4.22Å; F84-L97 HydrophobicContact CB-CD2 4.15Å; F84-L97 HydrophobicContact CD1-CD2 3.36Å; F84-L97 HydrophobicContact CD2-CD2 4.23Å; F84-L97 HydrophobicContact CE1-CD2 3.73Å; F84-L97 HydrophobicContact CG-CD2 3.66Å; F84-L97 HydrophobicContact CZ-CD2 4.3Å; P95-L97 HydrophobicContact CB-CD2 4.49Å; P95-L97 HydrophobicContact CG-CD2 4.32Å; L97-K114 WeakPolarHBondContact O-CA 3.48Å; L97-I115 HydrophobicContact CB-CD1 3.94Å; L97-I115 HydrophobicContact CB-CG1 4.17Å; L97-I115 HydrophobicContact CD1-CD1 4.29Å; L97-I115 PolarHBondContact O-N 3.46Å; L97-I138 HydrophobicContact CD1-CG1 4.41Å; L97-L142 HydrophobicContact CD1-CB 3.69Å
98A97.9Very high95.8Very high9 Ų949.5 Ų49.57%0.07430%0.3CS..BIsolated β-bridgetrans-118.9137.1-178.600000112.4L82 S83 E96 G113 K114L82-A98 WeakPolarHBondContact CA-O 3.2Å; S83-A98 PolarHBondContact N-O 3.19Å; S83-A98 WeakPolarHBondContact O-CB 3.23Å; S83-A98 PolarHBondContact O-N 3.44Å; E96-A98 PolarHBondContact O-N 2.99Å; A98-G113 CarbonylContact C-O 3.52Å; A98-G113 VanDerWaalsContact CA-O 3.24Å; A98-G113 WeakPolarHBondContact CA-O 3.38Å; A98-K114 HydrophobicContact CB-CG 4.18Å
99L97.7Very high95.7Very high0 Ų045.6 Ų45.60%028%0.275CS..  trans-118.583.6171-59.5177.3000108.2F80 D81 L82 E101 L102 M109 G113 I115 L142 W145 L146F80-L99 HydrophobicContact CB-CD2 4.23Å; D81-L99 WeakPolarHBondContact O-CA 3.4Å; D81-L99 WeakPolarHBondContact O-CD2 3.5Å; L82-L99 HydrophobicContact CB-CD2 4.19Å; L82-L99 HydrophobicContact CD1-CD2 4.03Å; L99-E101 PolarHBondContact O-N 2.85Å; L99-E101 VanDerWaalsContact O-N 3.15Å; L99-L102 HydrophobicContact CB-CB 4.34Å; L99-L102 HydrophobicContact CB-CD1 4.16Å; L99-L102 HydrophobicContact CB-CG 4.29Å; L99-L102 HydrophobicContact CD1-CD1 3.79Å; L99-L102 PolarHBondContact O-N 3.38Å; L99-M109 HydrophobicContact CB-CE 4.19Å; L99-G113 PolarHBondContact N-O 2.89Å; L99-I115 HydrophobicContact CD1-CG2 4.11Å; L99-I115 HydrophobicContact CG-CG2 4.21Å; L99-L142 HydrophobicContact CD1-CD1 3.97Å; L99-L142 HydrophobicContact CD2-CD1 4.37Å; L99-L142 HydrophobicContact CG-CD1 4.35Å; L99-W145 HydrophobicContact CD1-CE3 4.07Å; L99-W145 HydrophobicContact CD1-CH2 4.21Å; L99-W145 HydrophobicContact CD1-CZ3 3.54Å; L99-L146 HydrophobicContact CD1-CD2 3.87Å
100P95.1Very high95.4Very high66 Ų6648.6 Ų48.643%0.42928%0.279SS..G310 helixtrans-58-32.5-171-25.635.3000113.7D81 L102 D103D81-P100 WeakPolarHBondContact O-CD 3.02Å; P100-L102 PolarHBondContact O-N 3.21Å; P100-L102 VanDerWaalsContact O-N 3.15Å; P100-D103 WeakPolarHBondContact O-CB 3.17Å; P100-D103 PolarHBondContact O-N 3.34Å
101E93.2Very high94.9Very high75 Ų7559.7 Ų59.735%0.3532%0.321SS..G310 helixtrans-63.9-17.9178.6-63178.5-13900114D81 L99 K105D81-E101 WeakPolarHBondContact CB-OE1 3.33Å; D81-E101 PolarHBondContact N-OE1 3.19Å; L99-E101 PolarHBondContact O-N 2.85Å; L99-E101 VanDerWaalsContact O-N 3.15Å; E101-K105 VanDerWaalsContact O-CE 3.23Å; E101-K105 WeakPolarHBondContact O-CE 3.26Å; E101-K105 PolarHBondContact O-NZ 3.5Å
102L95.5Very high94.5Very high1 Ų161.6 Ų61.61%0.00534%0.341CS..G310 helixtrans-103.10.4-178.7-59.7-174.7000113.1F80 L99 P100 G104 K105 M109 W145 I150 L153 V159F80-L102 HydrophobicContact CD1-CD1 4.31Å; F80-L102 HydrophobicContact CD1-CD2 4.09Å; F80-L102 HydrophobicContact CD1-CG 4.21Å; F80-L102 HydrophobicContact CE1-CD1 4.36Å; F80-L102 HydrophobicContact CE1-CD2 3.84Å; F80-L102 HydrophobicContact CE1-CG 4.37Å; L99-L102 HydrophobicContact CB-CB 4.34Å; L99-L102 HydrophobicContact CB-CD1 4.16Å; L99-L102 HydrophobicContact CB-CG 4.29Å; L99-L102 HydrophobicContact CD1-CD1 3.79Å; L99-L102 PolarHBondContact O-N 3.38Å; P100-L102 PolarHBondContact O-N 3.21Å; P100-L102 VanDerWaalsContact O-N 3.15Å; L102-G104 PolarHBondContact O-N 2.73Å; L102-K105 HydrophobicContact CD2-CD 4.3Å; L102-K105 WeakPolarHBondContact O-CB 3.47Å; L102-K105 PolarHBondContact O-N 3.34Å; L102-M109 HydrophobicContact CB-CE 3.75Å; L102-M109 HydrophobicContact CB-SD 3.93Å; L102-W145 HydrophobicContact CD1-CH2 3.81Å; L102-W145 HydrophobicContact CD1-CZ3 3.85Å; L102-I150 HydrophobicContact CD1-CD1 3.73Å; L102-L153 HydrophobicContact CD1-CD1 4.27Å; L102-L153 HydrophobicContact CD2-CD1 4.04Å; L102-V159 HydrophobicContact CD2-CG2 3.74Å
103D95.2Very high94.3Very high74 Ų7459 Ų5940%0.39632%0.323SS..THydrogen-bonded Turntrans-58.3128.1-179.4-163.322.4000110.8P100 K105 G112 G113P100-D103 WeakPolarHBondContact O-CB 3.17Å; P100-D103 PolarHBondContact O-N 3.34Å; D103-K105 PolarHBondContact O-N 2.85Å; D103-G112 PolarHBondContact OD1-N 2.82Å; D103-G112 WeakPolarHBondContact OD2-CA 3.36Å; D103-G112 PolarHBondContact OD2-N 2.62Å; D103-G112 VanDerWaalsContact OD2-N 3.08Å; D103-G113 PolarHBondContact OD1-N 2.88Å; D103-G113 VanDerWaalsContact OD1-N 3.17Å
104G93.8Very high94.3Very high73 Ų7359.8 Ų59.875%0.75332%0.321SS*.THydrogen-bonded Turntrans73.30.7-17600000116.3L102L102-G104 PolarHBondContact O-N 2.73Å
105K94.2Very high94.3Very high91 Ų9159.1 Ų59.140%0.39632%0.317SS..THydrogen-bonded Turntrans-91.1-21.3-179.3-65.5-176.4-175.7167.50114E101 L102 D103 L153 I158E101-K105 VanDerWaalsContact O-CE 3.23Å; E101-K105 WeakPolarHBondContact O-CE 3.26Å; E101-K105 PolarHBondContact O-NZ 3.5Å; L102-K105 HydrophobicContact CD2-CD 4.3Å; L102-K105 WeakPolarHBondContact O-CB 3.47Å; L102-K105 PolarHBondContact O-N 3.34Å; D103-K105 PolarHBondContact O-N 2.85Å; K105-L153 HydrophobicContact CB-CD2 4.21Å; K105-L153 WeakPolarHBondContact O-CD2 3.27Å; K105-I158 HydrophobicContact CB-CG2 3.77Å; K105-I158 HydrophobicContact CD-CG2 3.68Å; K105-I158 HydrophobicContact CG-CG2 3.81Å
106T94.3Very high94.1Very high21 Ų2160.6 Ų60.613%0.12933%0.327CS..  trans-133.6150.4175.5171.40000111.5K108 M109 W145 E149T106-K108 PolarHBondContact O-N 3.34Å; T106-K108 PolarHBondContact OG1-N 3.15Å; T106-M109 HydrophobicContact CG2-CB 3.98Å; T106-M109 HydrophobicContact CG2-CE 4.5Å; T106-W145 HydrophobicContact CG2-CH2 4Å; T106-W145 HydrophobicContact CG2-CZ2 3.72Å; T106-E149 WeakPolarHBondContact CB-OE2 3.33Å; T106-E149 PolarHBondContact OG1-OE2 3.4Å
107A92.6Very high93.9Very high101 Ų10157.2 Ų57.284%0.83531%0.313SS*.SBendtrans-70.1-16.2171.400000113.3M109A107-M109 PolarHBondContact O-N 3.49Å
108K93.3Very high93.5Very high112 Ų11261.5 Ų61.549%0.48734%0.339SS..SBendtrans-90.739.4178.3-62.4-60.1-171176.90112.5T106 C116 W145 E149T106-K108 PolarHBondContact O-N 3.34Å; T106-K108 PolarHBondContact OG1-N 3.15Å; K108-C116 HydrophobicContact CB-CB 4.39Å; K108-C116 WeakPolarHBondContact O-CB 3.4Å; K108-C116 PolarHBondContact O-N 2.82Å; K108-W145 PolarHBondContact O-NE1 3Å; K108-E149 HydrophobicContact CB-CG 4.28Å; K108-E149 VanDerWaalsContact CG-OE1 3.27Å; K108-E149 WeakPolarHBondContact CG-OE1 3.28Å
109M93.3Very high93.2Very high21 Ų2168.1 Ų68.110%0.10337%0.373CS..EExtended strand (participates in β ladder)trans-142.5136.4179.5-170158.9-81.500110L99 L102 T106 A107 G113 K114 I115 W145L99-M109 HydrophobicContact CB-CE 4.19Å; L102-M109 HydrophobicContact CB-CE 3.75Å; L102-M109 HydrophobicContact CB-SD 3.93Å; T106-M109 HydrophobicContact CG2-CB 3.98Å; T106-M109 HydrophobicContact CG2-CE 4.5Å; A107-M109 PolarHBondContact O-N 3.49Å; M109-G113 WeakPolarHBondContact CE-O 3.3Å; M109-G113 VanDerWaalsContact SD-CA 3.53Å; M109-K114 CarbonylContact C-O 3.53Å; M109-K114 WeakPolarHBondContact CA-O 3.17Å; M109-K114 WeakPolarHBondContact CG-O 3.34Å; M109-I115 HydrophobicContact CE-CG2 4.01Å; M109-W145 HydrophobicContact CE-CH2 3.51Å; M109-W145 HydrophobicContact CE-CZ2 3.56Å
110Y91Very high92.8Very high122 Ų12275.7 Ų75.748%0.47841%0.408SS..EExtended strand (participates in β ladder)trans-84.6159.9168.2-57.6-69.5000110.1G112 G113 K114 C116Y110-G112 PolarHBondContact O-N 2.89Å; Y110-G113 PolarHBondContact O-N 2.86Å; Y110-K114 PolarHBondContact N-O 3.26Å; Y110-K114 PolarHBondContact O-N 3.31Å; Y110-C116 HydrophobicContact CD2-CB 4.39Å; Y110-C116 HydrophobicContact CE2-CB 4.02Å; Y110-C116 PolarHBondContact OH-SG 2.85Å
111R87.5Confident92.7Very high238 Ų23873 Ų7390%0.89839%0.39SS*.THydrogen-bonded Turntrans-49.3134.2177.8-173.9178-177.8-178.20.8111.7
112G88.9Confident92.6Very high43 Ų4375.6 Ų75.644%0.44340%0.4SS..THydrogen-bonded Turntrans86.820.8-178.600000113.4D103 Y110 K114D103-G112 PolarHBondContact OD1-N 2.82Å; D103-G112 WeakPolarHBondContact OD2-CA 3.36Å; D103-G112 PolarHBondContact OD2-N 2.62Å; D103-G112 VanDerWaalsContact OD2-N 3.08Å; Y110-G112 PolarHBondContact O-N 2.89Å; G112-K114 PolarHBondContact O-N 3.37Å
113G93.5Very high92.6Very high0 Ų078.4 Ų78.40%042%0.418CS..THydrogen-bonded Turntrans826.4172.700000115.5A98 L99 D103 M109 Y110 I115A98-G113 CarbonylContact C-O 3.52Å; A98-G113 VanDerWaalsContact CA-O 3.24Å; A98-G113 WeakPolarHBondContact CA-O 3.38Å; L99-G113 PolarHBondContact N-O 2.89Å; D103-G113 PolarHBondContact OD1-N 2.88Å; D103-G113 VanDerWaalsContact OD1-N 3.17Å; M109-G113 WeakPolarHBondContact CE-O 3.3Å; M109-G113 VanDerWaalsContact SD-CA 3.53Å; Y110-G113 PolarHBondContact O-N 2.86Å; G113-I115 PolarHBondContact O-N 3.1Å
114K95.8Very high92.5Very high75 Ų7577.6 Ų77.633%0.32641%0.414SS..EExtended strand (participates in β ladder)trans-75.2124.7-176-68175.6179.5-1750110.8E96 L97 A98 M109 Y110 G112 C116E96-K114 HydrophobicContact CB-CD 4.02Å; E96-K114 HydrophobicContact CB-CG 4.37Å; E96-K114 WeakPolarHBondContact OE2-CE 3.48Å; E96-K114 IonicContact OE2-NZ 2.78Å; E96-K114 PolarHBondContact OE2-NZ 2.97Å; L97-K114 WeakPolarHBondContact O-CA 3.48Å; A98-K114 HydrophobicContact CB-CG 4.18Å; M109-K114 CarbonylContact C-O 3.53Å; M109-K114 WeakPolarHBondContact CA-O 3.17Å; M109-K114 WeakPolarHBondContact CG-O 3.34Å; Y110-K114 PolarHBondContact N-O 3.26Å; Y110-K114 PolarHBondContact O-N 3.31Å; G112-K114 PolarHBondContact O-N 3.37Å; K114-C116 PolarHBondContact O-N 2.83Å
115I96.2Very high92.6Very high9 Ų974.3 Ų74.35%0.04638%0.379CS..EExtended strand (participates in β ladder)trans-65.9136.1-177.368.8178.2000111.2L97 L99 M109 G113 L117 L142 W145L97-I115 HydrophobicContact CB-CD1 3.94Å; L97-I115 HydrophobicContact CB-CG1 4.17Å; L97-I115 HydrophobicContact CD1-CD1 4.29Å; L97-I115 PolarHBondContact O-N 3.46Å; L99-I115 HydrophobicContact CD1-CG2 4.11Å; L99-I115 HydrophobicContact CG-CG2 4.21Å; M109-I115 HydrophobicContact CE-CG2 4.01Å; G113-I115 PolarHBondContact O-N 3.1Å; I115-L117 HydrophobicContact CD1-CD2 3.63Å; I115-L117 HydrophobicContact CG1-CD2 3.83Å; I115-L117 HydrophobicContact CG1-CG 4.35Å; I115-L117 PolarHBondContact O-N 2.83Å; I115-L142 HydrophobicContact CD1-CB 4.24Å; I115-L142 HydrophobicContact CD1-CD1 4.02Å; I115-W145 HydrophobicContact CB-CD2 3.97Å; I115-W145 HydrophobicContact CB-CG 4.05Å; I115-W145 HydrophobicContact CB-CZ2 4.37Å; I115-W145 HydrophobicContact CD1-CB 4.27Å; I115-W145 HydrophobicContact CD1-CG 4.26Å; I115-W145 HydrophobicContact CG2-CD2 3.77Å; I115-W145 HydrophobicContact CG2-CE3 4.01Å; I115-W145 HydrophobicContact CG2-CG 4.32Å; I115-W145 HydrophobicContact CG2-CH2 4.25Å; I115-W145 HydrophobicContact CG2-CZ2 3.98Å; I115-W145 HydrophobicContact CG2-CZ3 4.26Å
116C93.7Very high92.7Very high31 Ų3173.7 Ų73.721%0.20939%0.386CS..  trans-83102.6173.1-172.10000109K108 Y110 K114K108-C116 HydrophobicContact CB-CB 4.39Å; K108-C116 WeakPolarHBondContact O-CB 3.4Å; K108-C116 PolarHBondContact O-N 2.82Å; Y110-C116 HydrophobicContact CD2-CB 4.39Å; Y110-C116 HydrophobicContact CE2-CB 4.02Å; Y110-C116 PolarHBondContact OH-SG 2.85Å; K114-C116 PolarHBondContact O-N 2.83Å
117L92.2Very high92.8Very high36 Ų3682.1 Ų82.119%0.18842%0.415CS..  trans-70.5154.8176.9-59.9177.8000111I115 F121I115-L117 HydrophobicContact CD1-CD2 3.63Å; I115-L117 HydrophobicContact CG1-CD2 3.83Å; I115-L117 HydrophobicContact CG1-CG 4.35Å; I115-L117 PolarHBondContact O-N 2.83Å; L117-F121 HydrophobicContact CB-CB 4.07Å; L117-F121 HydrophobicContact CB-CD1 4.35Å; L117-F121 HydrophobicContact CB-CG 4.21Å; L117-F121 HydrophobicContact CD1-CD1 3.38Å; L117-F121 HydrophobicContact CD1-CD2 4.3Å; L117-F121 HydrophobicContact CD1-CE1 3.46Å; L117-F121 VanDerWaalsContact CD1-CE1 3.46Å; L117-F121 HydrophobicContact CD1-CE2 4.35Å; L117-F121 HydrophobicContact CD1-CG 3.83Å; L117-F121 HydrophobicContact CD1-CZ 3.96Å; L117-F121 HydrophobicContact CG-CD1 4.43Å; L117-F121 HydrophobicContact CG-CG 4.5Å
118T89.6Confident93Very high94 Ų9478.5 Ų78.558%0.57738%0.382SS*.  trans-66.6153.7176.570.30000111.7H120 F121T118-H120 PolarHBondContact O-N 2.86Å; T118-F121 WeakPolarHBondContact O-CB 3.37Å; T118-F121 PolarHBondContact O-N 3.01Å
119D89.8Confident93.1Very high148 Ų14874.8 Ų74.879%0.79137%0.368SS*.THydrogen-bonded Turntrans-59.4-20.4176.3-65-33.3000113.2P123D119-P123 WeakPolarHBondContact O-CD 3.46Å
120H89.5Confident93.3Very high158 Ų15875.1 Ų75.173%0.73137%0.372SS*.THydrogen-bonded Turntrans-74.4-24175.5-59.697.1000113.3T118 L124T118-H120 PolarHBondContact O-N 2.86Å; H120-L124 WeakPolarHBondContact O-CB 3.4Å; H120-L124 PolarHBondContact O-N 3.11Å
121F93.3Very high93.6Very high9 Ų974.8 Ų74.84%0.03937%0.37CS..Hα-helixtrans-69.1-45.7-175.2-177.2-87000111.8N94 L117 T118 L124 W125 L140N94-F121 HydrophobicContact CB-CE1 3.87Å; N94-F121 HydrophobicContact CB-CZ 4.42Å; L117-F121 HydrophobicContact CB-CB 4.07Å; L117-F121 HydrophobicContact CB-CD1 4.35Å; L117-F121 HydrophobicContact CB-CG 4.21Å; L117-F121 HydrophobicContact CD1-CD1 3.38Å; L117-F121 HydrophobicContact CD1-CD2 4.3Å; L117-F121 HydrophobicContact CD1-CE1 3.46Å; L117-F121 VanDerWaalsContact CD1-CE1 3.46Å; L117-F121 HydrophobicContact CD1-CE2 4.35Å; L117-F121 HydrophobicContact CD1-CG 3.83Å; L117-F121 HydrophobicContact CD1-CZ 3.96Å; L117-F121 HydrophobicContact CG-CD1 4.43Å; L117-F121 HydrophobicContact CG-CG 4.5Å; T118-F121 WeakPolarHBondContact O-CB 3.37Å; T118-F121 PolarHBondContact O-N 3.01Å; F121-L124 WeakPolarHBondContact O-CB 3.03Å; F121-L124 PolarHBondContact O-N 2.93Å; F121-W125 HydrophobicContact CE1-CB 4.19Å; F121-W125 HydrophobicContact CE1-CE3 4.12Å; F121-W125 AromaticContact CZ-CE3 3.82Å; F121-W125 HydrophobicContact CZ-CE3 3.82Å; F121-W125 HydrophobicContact CZ-CZ3 4.42Å; F121-W125 PolarHBondContact O-N 3.05Å; F121-L140 HydrophobicContact CD2-CB 4.17Å; F121-L140 HydrophobicContact CE2-CB 3.77Å
122K92Very high94.1Very high131 Ų13164.3 Ų64.357%0.5733%0.331SS*.Hα-helixtrans-60-50.4-176.8-72.3178.1178.9175.50112.6L124 W125 S126K122-L124 VanDerWaalsContact C-N 3.3Å; K122-L124 PolarHBondContact O-N 3.26Å; K122-W125 PolarHBondContact O-N 3.28Å; K122-S126 PolarHBondContact O-N 3.27Å; K122-S126 PolarHBondContact O-OG 3.03Å; K122-S126 VanDerWaalsContact O-OG 3.12Å
123P94.5Very high94.5Very high59 Ų5962.3 Ų62.338%0.38331%0.31SS..Hα-helixtrans-61.8-36.5175.3-23.734.5000113.4D119 R127D119-P123 WeakPolarHBondContact O-CD 3.46Å; P123-R127 VanDerWaalsContact O-CG 3.27Å; P123-R127 WeakPolarHBondContact O-CG 3.42Å; P123-R127 PolarHBondContact O-N 2.72Å; P123-R127 VanDerWaalsContact O-N 3.15Å
124L94.1Very high94.8Very high58 Ų5862.3 Ų62.330%0.30431%0.31SS..Hα-helixtrans-65.2-44.8177.7177.662.4000111.5H120 F121 K122 N128 F132 L140H120-L124 WeakPolarHBondContact O-CB 3.4Å; H120-L124 PolarHBondContact O-N 3.11Å; F121-L124 WeakPolarHBondContact O-CB 3.03Å; F121-L124 PolarHBondContact O-N 2.93Å; K122-L124 VanDerWaalsContact C-N 3.3Å; K122-L124 PolarHBondContact O-N 3.26Å; L124-N128 PolarHBondContact O-N 3.38Å; L124-N128 PolarHBondContact O-ND2 3.19Å; L124-F132 HydrophobicContact CD1-CE2 4.44Å; L124-F132 HydrophobicContact CG-CE2 4.16Å; L124-L140 HydrophobicContact CD2-CD1 3.89Å; L124-L140 HydrophobicContact CD2-CD2 4.26Å
125W96.2Very high94.8Very high4 Ų458.7 Ų58.72%0.01529%0.294CS..Hα-helixtrans-59.9-54.6174.9-176.5-87.1000110.9Y90 P91 N94 F121 K122 R127 N128 V129 F132 A137Y90-W125 HydrophobicContact CE2-CH2 4.19Å; Y90-W125 AromaticContact CE2-CZ2 3.96Å; Y90-W125 HydrophobicContact CE2-CZ2 3.96Å; P91-W125 PolarHBondContact O-NE1 3.2Å; N94-W125 HydrophobicContact CB-CD2 3.55Å; N94-W125 HydrophobicContact CB-CE3 3.84Å; N94-W125 HydrophobicContact CB-CG 4.03Å; N94-W125 HydrophobicContact CB-CH2 4.12Å; N94-W125 HydrophobicContact CB-CZ2 3.85Å; N94-W125 HydrophobicContact CB-CZ3 4.11Å; F121-W125 HydrophobicContact CE1-CB 4.19Å; F121-W125 HydrophobicContact CE1-CE3 4.12Å; F121-W125 AromaticContact CZ-CE3 3.82Å; F121-W125 HydrophobicContact CZ-CE3 3.82Å; F121-W125 HydrophobicContact CZ-CZ3 4.42Å; F121-W125 PolarHBondContact O-N 3.05Å; K122-W125 PolarHBondContact O-N 3.28Å; W125-R127 VanDerWaalsContact C-N 3.29Å; W125-R127 PolarHBondContact O-N 3.36Å; W125-N128 CarbonylContact O-C 3.42Å; W125-N128 WeakPolarHBondContact O-CA 3.34Å; W125-N128 PolarHBondContact O-N 2.85Å; W125-V129 WeakPolarHBondContact O-CG2 3.37Å; W125-V129 PolarHBondContact O-N 3.37Å; W125-F132 HydrophobicContact CE3-CB 4.15Å; W125-F132 HydrophobicContact CE3-CD2 4.26Å; W125-F132 HydrophobicContact CH2-CB 4.32Å; W125-F132 HydrophobicContact CZ3-CB 3.99Å; W125-A137 HydrophobicContact CH2-CB 4.36Å; W125-A137 HydrophobicContact CZ3-CB 3.88Å
126S95.4Very high94.9Very high78 Ų7858.3 Ų58.355%0.54529%0.292SS..Hα-helixtrans-57-38.3-176.2-630000113.3K122 N128K122-S126 PolarHBondContact O-N 3.27Å; K122-S126 PolarHBondContact O-OG 3.03Å; K122-S126 VanDerWaalsContact O-OG 3.12Å; S126-N128 PolarHBondContact O-N 3.12Å
127R96.1Very high95Very high198 Ų19857 Ų5775%0.74728%0.283SS*.Hα-helixtrans-69.9-17.7176.9-71.7173.2-172.1166.83.4113.9P123 W125P123-R127 VanDerWaalsContact O-CG 3.27Å; P123-R127 WeakPolarHBondContact O-CG 3.42Å; P123-R127 PolarHBondContact O-N 2.72Å; P123-R127 VanDerWaalsContact O-N 3.15Å; W125-R127 VanDerWaalsContact C-N 3.29Å; W125-R127 PolarHBondContact O-N 3.36Å
128N96.5Very high95.3Very high25 Ų2555.2 Ų55.213%0.13427%0.274CS..Hα-helixtrans-110.86-176.3-73.9-72000113.4L124 W125 S126 P130 R131 F132L124-N128 PolarHBondContact O-N 3.38Å; L124-N128 PolarHBondContact O-ND2 3.19Å; W125-N128 CarbonylContact O-C 3.42Å; W125-N128 WeakPolarHBondContact O-CA 3.34Å; W125-N128 PolarHBondContact O-N 2.85Å; S126-N128 PolarHBondContact O-N 3.12Å; N128-P130 CarbonylContact O-C 3.51Å; N128-R131 VanDerWaalsContact O-CA 3.3Å; N128-R131 WeakPolarHBondContact O-CA 3.49Å; N128-R131 VanDerWaalsContact O-CB 3.24Å; N128-R131 WeakPolarHBondContact O-CB 3.24Å; N128-R131 PolarHBondContact O-N 3.32Å; N128-R131 PolarHBondContact OD1-NH2 3.17Å; N128-F132 HydrophobicContact CB-CB 4.36Å; N128-F132 HydrophobicContact CB-CD1 3.65Å; N128-F132 HydrophobicContact CB-CD2 3.53Å; N128-F132 HydrophobicContact CB-CE1 3.69Å; N128-F132 HydrophobicContact CB-CE2 3.58Å; N128-F132 HydrophobicContact CB-CG 3.56Å; N128-F132 HydrophobicContact CB-CZ 3.66Å; N128-F132 VanDerWaalsContact CG-CZ 3.4Å; N128-F132 PolarHBondContact O-N 2.85Å
129V96.5Very high95.5Very high34 Ų3451.2 Ų51.221%0.20625%0.251CS..THydrogen-bonded Turntrans-65.3133171.4178.90000109.8P91 W125P91-V129 HydrophobicContact CG-CG1 4.37Å; W125-V129 WeakPolarHBondContact O-CG2 3.37Å; W125-V129 PolarHBondContact O-N 3.37Å
130P96.9Very high95.8Very high27 Ų2745.2 Ų45.218%0.17522%0.218CC..THydrogen-bonded Turncis-95.79.80.640.5-38.7000114.2R19 R31 P91 N128 F132R19-P130 HydrophobicContact CB-CB 3.83Å; R19-P130 HydrophobicContact CB-CG 4.01Å; R19-P130 HydrophobicContact CG-CB 4.11Å; R31-P130 PolarHBondContact NH1-O 3.02Å; P91-P130 HydrophobicContact CG-CB 3.88Å; N128-P130 CarbonylContact O-C 3.51Å; P130-F132 VanDerWaalsContact C-N 3.3Å; P130-F132 PolarHBondContact O-N 3.12Å
131R97.6Very high96Very high116 Ų11637.9 Ų37.944%0.43819%0.185SC..THydrogen-bonded Turntrans-64.2-30.2-172.2-54.8-176-66.4-176.8-1.6114.1L15 L16 N128L15-R131 HydrophobicContact CB-CB 4.43Å; L15-R131 HydrophobicContact CD2-CB 4.32Å; L16-R131 PolarHBondContact N-O 2.93Å; L16-R131 VanDerWaalsContact O-CA 3.32Å; L16-R131 WeakPolarHBondContact O-CA 3.11Å; N128-R131 VanDerWaalsContact O-CA 3.3Å; N128-R131 WeakPolarHBondContact O-CA 3.49Å; N128-R131 VanDerWaalsContact O-CB 3.24Å; N128-R131 WeakPolarHBondContact O-CB 3.24Å; N128-R131 PolarHBondContact O-N 3.32Å; N128-R131 PolarHBondContact OD1-NH2 3.17Å
132F97.6Very high96.2Very high18 Ų1837.4 Ų37.48%0.07918%0.183CC..  trans-84.4150174.1-74.33000111.7L15 R31 L124 W125 N128 P130 H136 L140L15-F132 HydrophobicContact CD2-CD1 4.38Å; L15-F132 HydrophobicContact CD2-CE1 4.37Å; R31-F132 PolarHBondContact NH2-O 2.81Å; L124-F132 HydrophobicContact CD1-CE2 4.44Å; L124-F132 HydrophobicContact CG-CE2 4.16Å; W125-F132 HydrophobicContact CE3-CB 4.15Å; W125-F132 HydrophobicContact CE3-CD2 4.26Å; W125-F132 HydrophobicContact CH2-CB 4.32Å; W125-F132 HydrophobicContact CZ3-CB 3.99Å; N128-F132 HydrophobicContact CB-CB 4.36Å; N128-F132 HydrophobicContact CB-CD1 3.65Å; N128-F132 HydrophobicContact CB-CD2 3.53Å; N128-F132 HydrophobicContact CB-CE1 3.69Å; N128-F132 HydrophobicContact CB-CE2 3.58Å; N128-F132 HydrophobicContact CB-CG 3.56Å; N128-F132 HydrophobicContact CB-CZ 3.66Å; N128-F132 VanDerWaalsContact CG-CZ 3.4Å; N128-F132 PolarHBondContact O-N 2.85Å; P130-F132 VanDerWaalsContact C-N 3.3Å; P130-F132 PolarHBondContact O-N 3.12Å; F132-H136 HydrophobicContact CB-CB 3.92Å; F132-H136 HydrophobicContact CD1-CB 4.24Å; F132-H136 AromaticContact CD1-CD2 3.39Å; F132-H136 WeakPolarHBondContact CD1-CD2 3.47Å; F132-H136 AromaticContact CD1-CG 3.77Å; F132-H136 AromaticContact CD1-NE2 3.76Å; F132-H136 HydrophobicContact CD2-CB 4.23Å; F132-H136 AromaticContact CE1-CD2 3.66Å; F132-H136 HydrophobicContact CG-CB 3.89Å; F132-H136 AromaticContact CG-CD2 3.96Å; F132-H136 AromaticContact CG-CG 3.89Å; F132-L140 HydrophobicContact CD2-CD1 4.23Å; F132-L140 HydrophobicContact CE2-CD1 3.58Å; F132-L140 HydrophobicContact CZ-CD1 4.06Å
133G97.9Very high96.3Very high0 Ų032.1 Ų32.10%017%0.166CC..  trans-142.5-162.2-178.600000112.2E35 Y90 A135 H136 A137E35-G133 WeakPolarHBondContact OE1-CA 3.44Å; E35-G133 WeakPolarHBondContact OE2-CA 3.36Å; Y90-G133 VanDerWaalsContact OH-CA 3.25Å; Y90-G133 WeakPolarHBondContact OH-CA 3.48Å; G133-A135 PolarHBondContact O-N 3.2Å; G133-H136 PolarHBondContact N-ND1 2.9Å; G133-H136 VanDerWaalsContact N-ND1 3.17Å; G133-H136 WeakPolarHBondContact O-CB 3.28Å; G133-H136 PolarHBondContact O-N 3.4Å; G133-H136 VanDerWaalsContact O-N 3.09Å; G133-A137 PolarHBondContact O-N 3.47Å
134I98.3Very high96.2Very high0 Ų032.1 Ų32.10%017%0.166CC..Hα-helixtrans-61.4-45-176.2-61.6172.2000111E35 L39 I56 W65 F84 I86 Y90 H136 A137 I138E35-I134 HydrophobicContact CB-CD1 4.44Å; E35-I134 HydrophobicContact CG-CD1 4.38Å; E35-I134 PolarHBondContact OE2-N 3.5Å; L39-I134 HydrophobicContact CD1-CB 4.37Å; L39-I134 HydrophobicContact CD1-CG2 4.21Å; L39-I134 HydrophobicContact CD2-CB 4.48Å; L39-I134 HydrophobicContact CD2-CG2 4.08Å; I56-I134 HydrophobicContact CD1-CG2 3.86Å; W65-I134 HydrophobicContact CD2-CD1 3.91Å; W65-I134 HydrophobicContact CE3-CD1 4.46Å; W65-I134 HydrophobicContact CG-CD1 4.48Å; W65-I134 HydrophobicContact CH2-CD1 3.94Å; W65-I134 HydrophobicContact CZ2-CD1 3.32Å; W65-I134 HydrophobicContact CZ3-CD1 4.47Å; F84-I134 HydrophobicContact CE2-CD1 4.24Å; F84-I134 HydrophobicContact CE2-CG1 4.33Å; F84-I134 HydrophobicContact CE2-CG2 4.02Å; F84-I134 HydrophobicContact CZ-CG2 3.52Å; I86-I134 HydrophobicContact CD1-CD1 4.09Å; I86-I134 HydrophobicContact CD1-CG1 4.38Å; Y90-I134 PolarHBondContact OH-N 2.66Å; I134-H136 PolarHBondContact O-N 2.9Å; I134-A137 WeakPolarHBondContact O-CB 3.42Å; I134-A137 PolarHBondContact O-N 3.03Å; I134-I138 HydrophobicContact CG2-CD1 3.92Å; I134-I138 HydrophobicContact CG2-CG1 4.45Å; I134-I138 WeakPolarHBondContact O-CG1 3.38Å; I134-I138 PolarHBondContact O-N 3.19Å
135A97.8Very high96.3Very high0 Ų030.1 Ų30.10%015%0.154CC..Hα-helixtrans-55.5-38.7176.600000111.9I13 A38 L39 Y42 G133 A139I13-A135 HydrophobicContact CD1-CB 4.46Å; I13-A135 HydrophobicContact CG2-CB 3.74Å; A38-A135 HydrophobicContact CB-CB 4.18Å; L39-A135 HydrophobicContact CD2-CB 3.92Å; L39-A135 HydrophobicContact CG-CB 4.3Å; Y42-A135 HydrophobicContact CD1-CB 4.22Å; G133-A135 PolarHBondContact O-N 3.2Å; A135-A139 VanDerWaalsContact O-CB 3.31Å; A135-A139 WeakPolarHBondContact O-CB 3.39Å; A135-A139 PolarHBondContact O-N 3.34Å
136H97.1Very high96.3Very high1 Ų130 Ų301%0.00515%0.154CC..Hα-helixtrans-72-39.1177.5-5985.3000111.8I13 P14 F132 G133 I134 I138 A139 L140I13-H136 VanDerWaalsContact CG2-CE1 3.46Å; I13-H136 WeakPolarHBondContact CG2-CE1 3.42Å; P14-H136 PolarHBondContact O-CE1 3.14Å; F132-H136 HydrophobicContact CB-CB 3.92Å; F132-H136 HydrophobicContact CD1-CB 4.24Å; F132-H136 AromaticContact CD1-CD2 3.39Å; F132-H136 WeakPolarHBondContact CD1-CD2 3.47Å; F132-H136 AromaticContact CD1-CG 3.77Å; F132-H136 AromaticContact CD1-NE2 3.76Å; F132-H136 HydrophobicContact CD2-CB 4.23Å; F132-H136 AromaticContact CE1-CD2 3.66Å; F132-H136 HydrophobicContact CG-CB 3.89Å; F132-H136 AromaticContact CG-CD2 3.96Å; F132-H136 AromaticContact CG-CG 3.89Å; G133-H136 PolarHBondContact N-ND1 2.9Å; G133-H136 VanDerWaalsContact N-ND1 3.17Å; G133-H136 WeakPolarHBondContact O-CB 3.28Å; G133-H136 PolarHBondContact O-N 3.4Å; G133-H136 VanDerWaalsContact O-N 3.09Å; I134-H136 PolarHBondContact O-N 2.9Å; H136-I138 VanDerWaalsContact C-N 3.31Å; H136-I138 PolarHBondContact O-N 3.04Å; H136-A139 PolarHBondContact O-N 3.15Å; H136-L140 VanDerWaalsContact O-CB 3.23Å; H136-L140 WeakPolarHBondContact O-CB 3.4Å; H136-L140 PolarHBondContact O-N 3.47Å
137A97.1Very high96.3Very high2 Ų228.7 Ų28.72%0.01715%0.148CC..Hα-helixtrans-61.8-40.1174.700000111.8P95 W125 G133 I134 G141 L142P95-A137 HydrophobicContact CG-CB 3.95Å; W125-A137 HydrophobicContact CH2-CB 4.36Å; W125-A137 HydrophobicContact CZ3-CB 3.88Å; G133-A137 PolarHBondContact O-N 3.47Å; I134-A137 WeakPolarHBondContact O-CB 3.42Å; I134-A137 PolarHBondContact O-N 3.03Å; A137-G141 WeakPolarHBondContact O-CA 3.38Å; A137-G141 PolarHBondContact O-N 2.91Å; A137-L142 PolarHBondContact O-N 3.31Å
138I96.9Very high96.2Very high0 Ų023.7 Ų23.70%014%0.139CC..Iπ-helixtrans-67.4-50.4176.1-68.7173.5000110.4L39 Y42 W53 F54 I56 L97 I134 H136 L142 G143L39-I138 HydrophobicContact CD2-CD1 4.19Å; Y42-I138 HydrophobicContact CE1-CG2 4.12Å; W53-I138 HydrophobicContact CH2-CG2 3.25Å; W53-I138 HydrophobicContact CZ2-CG2 3.47Å; W53-I138 VanDerWaalsContact CZ2-CG2 3.47Å; W53-I138 HydrophobicContact CZ3-CG2 4.12Å; F54-I138 HydrophobicContact CD1-CG2 3.96Å; F54-I138 HydrophobicContact CD2-CD1 4.15Å; F54-I138 HydrophobicContact CD2-CG2 4.43Å; F54-I138 HydrophobicContact CE1-CG2 4.02Å; F54-I138 HydrophobicContact CE2-CD1 4Å; F54-I138 HydrophobicContact CE2-CG2 4.48Å; F54-I138 HydrophobicContact CG-CG2 4.18Å; F54-I138 HydrophobicContact CZ-CG2 4.29Å; I56-I138 HydrophobicContact CD1-CD1 3.54Å; I56-I138 HydrophobicContact CG1-CD1 4.45Å; L97-I138 HydrophobicContact CD1-CG1 4.41Å; I134-I138 HydrophobicContact CG2-CD1 3.92Å; I134-I138 HydrophobicContact CG2-CG1 4.45Å; I134-I138 WeakPolarHBondContact O-CG1 3.38Å; I134-I138 PolarHBondContact O-N 3.19Å; H136-I138 VanDerWaalsContact C-N 3.31Å; H136-I138 PolarHBondContact O-N 3.04Å; I138-L142 PolarHBondContact O-N 2.93Å; I138-G143 PolarHBondContact O-N 2.98Å
139A95.2Very high96.2Very high10 Ų1023.5 Ų23.58%0.08314%0.137CC..Iπ-helixtrans-66.4-39.2-177.600000113.8L10 I13 Y42 A135 H136 P144L10-A139 HydrophobicContact CD2-CB 4.12Å; I13-A139 HydrophobicContact CD1-CB 3.87Å; Y42-A139 HydrophobicContact CE1-CB 3.89Å; A135-A139 VanDerWaalsContact O-CB 3.31Å; A135-A139 WeakPolarHBondContact O-CB 3.39Å; A135-A139 PolarHBondContact O-N 3.34Å; H136-A139 PolarHBondContact O-N 3.15Å; A139-P144 VanDerWaalsContact O-CD 3.3Å; A139-P144 WeakPolarHBondContact O-CD 3.41Å
140L94.3Very high96.2Very high21 Ų2121.9 Ų21.911%0.1113%0.127CC..Iπ-helixtrans-96.2-24.4-175.4-71.9171.4000114.2T6 L10 F121 L124 F132 H136T6-L140 HydrophobicContact CG2-CD2 4.16Å; L10-L140 HydrophobicContact CD1-CD1 4.27Å; L10-L140 HydrophobicContact CD1-CD2 3.4Å; L10-L140 HydrophobicContact CD1-CG 4.09Å; L10-L140 HydrophobicContact CD2-CD1 3.85Å; L10-L140 HydrophobicContact CD2-CD2 3.76Å; L10-L140 HydrophobicContact CD2-CG 3.53Å; L10-L140 HydrophobicContact CG-CD2 4.09Å; L10-L140 HydrophobicContact CG-CG 4.4Å; F121-L140 HydrophobicContact CD2-CB 4.17Å; F121-L140 HydrophobicContact CE2-CB 3.77Å; L124-L140 HydrophobicContact CD2-CD1 3.89Å; L124-L140 HydrophobicContact CD2-CD2 4.26Å; F132-L140 HydrophobicContact CD2-CD1 4.23Å; F132-L140 HydrophobicContact CE2-CD1 3.58Å; F132-L140 HydrophobicContact CZ-CD1 4.06Å; H136-L140 VanDerWaalsContact O-CB 3.23Å; H136-L140 WeakPolarHBondContact O-CB 3.4Å; H136-L140 PolarHBondContact O-N 3.47Å
141G94.8Very high96.1Very high4 Ų422.2 Ų22.24%0.04113%0.13CC..Iπ-helixtrans-101.5-67.5-17700000111.1A137 W145A137-G141 WeakPolarHBondContact O-CA 3.38Å; A137-G141 PolarHBondContact O-N 2.91Å; G141-W145 VanDerWaalsContact O-CB 3.3Å; G141-W145 WeakPolarHBondContact O-CB 3.47Å; G141-W145 PolarHBondContact O-N 3.17Å
142L96.4Very high96Very high0 Ų019.2 Ų19.20%012%0.122CC..Iπ-helixtrans-68.6-45.4-173.7-178.863.8000113W53 C69 L82 L97 L99 I115 A137 I138 W145 L146W53-L142 HydrophobicContact CH2-CB 4.24Å; W53-L142 HydrophobicContact CH2-CD2 4.16Å; W53-L142 HydrophobicContact CH2-CG 4.14Å; W53-L142 HydrophobicContact CZ3-CD2 3.8Å; W53-L142 HydrophobicContact CZ3-CG 3.92Å; C69-L142 HydrophobicContact CB-CD2 4.17Å; L82-L142 HydrophobicContact CD1-CD2 3.95Å; L82-L142 HydrophobicContact CD2-CD2 3.7Å; L82-L142 HydrophobicContact CG-CD2 4.45Å; L97-L142 HydrophobicContact CD1-CB 3.69Å; L99-L142 HydrophobicContact CD1-CD1 3.97Å; L99-L142 HydrophobicContact CD2-CD1 4.37Å; L99-L142 HydrophobicContact CG-CD1 4.35Å; I115-L142 HydrophobicContact CD1-CB 4.24Å; I115-L142 HydrophobicContact CD1-CD1 4.02Å; A137-L142 PolarHBondContact O-N 3.31Å; I138-L142 PolarHBondContact O-N 2.93Å; L142-W145 PolarHBondContact O-N 3.15Å; L142-L146 HydrophobicContact CD1-CD1 4.06Å; L142-L146 HydrophobicContact CD1-CD2 4.27Å; L142-L146 HydrophobicContact CD1-CG 3.89Å; L142-L146 HydrophobicContact CD2-CD1 4.45Å; L142-L146 HydrophobicContact CG-CD1 3.86Å; L142-L146 HydrophobicContact CG-CG 4.13Å; L142-L146 WeakPolarHBondContact O-CG 3.34Å; L142-L146 PolarHBondContact O-N 2.73Å
143G94.8Very high96Very high20 Ų2018.4 Ų18.421%0.20612%0.119CC..Hα-helixtrans-55.3-57.2-17800000113I138 W145 L146 A147I138-G143 PolarHBondContact O-N 2.98Å; G143-W145 VanDerWaalsContact C-N 3.29Å; G143-W145 PolarHBondContact O-N 2.79Å; G143-L146 PolarHBondContact O-N 2.78Å; G143-A147 PolarHBondContact O-N 2.96Å
144P93.6Very high95.9Very high59 Ų5919.6 Ų19.638%0.38313%0.125SC..Hα-helixtrans-62-34.2176.5-26.436.2000113.6A139 A147 V148A139-P144 VanDerWaalsContact O-CD 3.3Å; A139-P144 WeakPolarHBondContact O-CD 3.41Å; P144-A147 PolarHBondContact O-N 3.17Å; P144-V148 WeakPolarHBondContact O-CG2 3.35Å; P144-V148 PolarHBondContact O-N 3.45Å
145W96Very high95.6Very high16 Ų1624 Ų246%0.06116%0.156CC..Hα-helixtrans-64.4-47.1176-172.297000111.1L99 L102 T106 K108 M109 I115 G141 L142 G143 A147 V148 E149 I150L99-W145 HydrophobicContact CD1-CE3 4.07Å; L99-W145 HydrophobicContact CD1-CH2 4.21Å; L99-W145 HydrophobicContact CD1-CZ3 3.54Å; L102-W145 HydrophobicContact CD1-CH2 3.81Å; L102-W145 HydrophobicContact CD1-CZ3 3.85Å; T106-W145 HydrophobicContact CG2-CH2 4Å; T106-W145 HydrophobicContact CG2-CZ2 3.72Å; K108-W145 PolarHBondContact O-NE1 3Å; M109-W145 HydrophobicContact CE-CH2 3.51Å; M109-W145 HydrophobicContact CE-CZ2 3.56Å; I115-W145 HydrophobicContact CB-CD2 3.97Å; I115-W145 HydrophobicContact CB-CG 4.05Å; I115-W145 HydrophobicContact CB-CZ2 4.37Å; I115-W145 HydrophobicContact CD1-CB 4.27Å; I115-W145 HydrophobicContact CD1-CG 4.26Å; I115-W145 HydrophobicContact CG2-CD2 3.77Å; I115-W145 HydrophobicContact CG2-CE3 4.01Å; I115-W145 HydrophobicContact CG2-CG 4.32Å; I115-W145 HydrophobicContact CG2-CH2 4.25Å; I115-W145 HydrophobicContact CG2-CZ2 3.98Å; I115-W145 HydrophobicContact CG2-CZ3 4.26Å; G141-W145 VanDerWaalsContact O-CB 3.3Å; G141-W145 WeakPolarHBondContact O-CB 3.47Å; G141-W145 PolarHBondContact O-N 3.17Å; L142-W145 PolarHBondContact O-N 3.15Å; G143-W145 VanDerWaalsContact C-N 3.29Å; G143-W145 PolarHBondContact O-N 2.79Å; W145-A147 VanDerWaalsContact C-N 3.31Å; W145-A147 PolarHBondContact O-N 3.28Å; W145-V148 PolarHBondContact O-N 3.08Å; W145-E149 HydrophobicContact CD2-CB 4.16Å; W145-E149 HydrophobicContact CD2-CG 3.76Å; W145-E149 HydrophobicContact CE3-CB 4.04Å; W145-E149 HydrophobicContact CE3-CG 4.17Å; W145-E149 HydrophobicContact CG-CG 4.21Å; W145-E149 HydrophobicContact CH2-CB 3.84Å; W145-E149 HydrophobicContact CH2-CG 4.12Å; W145-E149 HydrophobicContact CZ2-CB 4Å; W145-E149 HydrophobicContact CZ2-CG 3.74Å; W145-E149 HydrophobicContact CZ3-CB 3.87Å; W145-E149 HydrophobicContact CZ3-CG 4.32Å; W145-E149 WeakPolarHBondContact O-CB 3.44Å; W145-E149 WeakPolarHBondContact O-CG 3.23Å; W145-E149 PolarHBondContact O-N 3.29Å; W145-I150 HydrophobicContact CZ3-CD1 4.38Å
146L96.3Very high95.5Very high2 Ų229.9 Ų29.91%0.0118%0.181CC..Hα-helixtrans-60.4-42.3176.8-70.7172.7000111.5W53 C69 Y71 F80 L99 L142 G143 V148 I150 P151W53-L146 HydrophobicContact CE3-CD1 4Å; W53-L146 HydrophobicContact CZ3-CD1 3.65Å; C69-L146 HydrophobicContact CB-CD1 4.39Å; Y71-L146 HydrophobicContact CD2-CB 4.09Å; F80-L146 HydrophobicContact CD2-CD2 4.45Å; L99-L146 HydrophobicContact CD1-CD2 3.87Å; L142-L146 HydrophobicContact CD1-CD1 4.06Å; L142-L146 HydrophobicContact CD1-CD2 4.27Å; L142-L146 HydrophobicContact CD1-CG 3.89Å; L142-L146 HydrophobicContact CD2-CD1 4.45Å; L142-L146 HydrophobicContact CG-CD1 3.86Å; L142-L146 HydrophobicContact CG-CG 4.13Å; L142-L146 WeakPolarHBondContact O-CG 3.34Å; L142-L146 PolarHBondContact O-N 2.73Å; G143-L146 PolarHBondContact O-N 2.78Å; L146-V148 PolarHBondContact O-N 3.29Å; L146-I150 HydrophobicContact CB-CG1 4.13Å; L146-I150 HydrophobicContact CD2-CD1 3.87Å; L146-I150 HydrophobicContact CD2-CG1 3.56Å; L146-I150 HydrophobicContact CG-CG1 4.46Å; L146-I150 VanDerWaalsContact O-CB 3.28Å; L146-I150 WeakPolarHBondContact O-CB 3.49Å; L146-I150 WeakPolarHBondContact O-CG1 3.42Å; L146-I150 PolarHBondContact O-N 2.92Å; L146-P151 WeakPolarHBondContact O-CD 3.4Å
147A93.8Very high95.3Very high49 Ų4931.8 Ų31.841%0.40520%0.201SC..Hα-helixtrans-64-19.3-179.700000114.5Y71 G143 P144 W145Y71-A147 HydrophobicContact CE2-CB 4.22Å; G143-A147 PolarHBondContact O-N 2.96Å; P144-A147 PolarHBondContact O-N 3.17Å; W145-A147 VanDerWaalsContact C-N 3.31Å; W145-A147 PolarHBondContact O-N 3.28Å
148V94.3Very high95.2Very high94 Ų9435.1 Ų35.157%0.5722%0.218SC*.Hα-helixtrans-99.8-48.7176.4175.50000111P144 W145 L146P144-V148 WeakPolarHBondContact O-CG2 3.35Å; P144-V148 PolarHBondContact O-N 3.45Å; W145-V148 PolarHBondContact O-N 3.08Å; L146-V148 PolarHBondContact O-N 3.29Å
149E96Very high95Very high20 Ų2035.7 Ų35.79%0.09322%0.222CC..Hα-helixtrans-82.9-36.9-168-60.5-62.7132.700112.7T106 K108 W145 D152 L153T106-E149 WeakPolarHBondContact CB-OE2 3.33Å; T106-E149 PolarHBondContact OG1-OE2 3.4Å; K108-E149 HydrophobicContact CB-CG 4.28Å; K108-E149 VanDerWaalsContact CG-OE1 3.27Å; K108-E149 WeakPolarHBondContact CG-OE1 3.28Å; W145-E149 HydrophobicContact CD2-CB 4.16Å; W145-E149 HydrophobicContact CD2-CG 3.76Å; W145-E149 HydrophobicContact CE3-CB 4.04Å; W145-E149 HydrophobicContact CE3-CG 4.17Å; W145-E149 HydrophobicContact CG-CG 4.21Å; W145-E149 HydrophobicContact CH2-CB 3.84Å; W145-E149 HydrophobicContact CH2-CG 4.12Å; W145-E149 HydrophobicContact CZ2-CB 4Å; W145-E149 HydrophobicContact CZ2-CG 3.74Å; W145-E149 HydrophobicContact CZ3-CB 3.87Å; W145-E149 HydrophobicContact CZ3-CG 4.32Å; W145-E149 WeakPolarHBondContact O-CB 3.44Å; W145-E149 WeakPolarHBondContact O-CG 3.23Å; W145-E149 PolarHBondContact O-N 3.29Å; E149-D152 PolarHBondContact O-N 3.27Å; E149-L153 WeakPolarHBondContact O-CB 3.39Å; E149-L153 WeakPolarHBondContact O-CG 3.4Å; E149-L153 PolarHBondContact O-N 3.38Å
150I96.3Very high94.7Very high0 Ų041.3 Ų41.30%024%0.244CC..Hα-helixtrans-65.1-46-178.5-58.7-52000111.7Y71 F80 L102 W145 L146 D152 L153 I154Y71-I150 HydrophobicContact CD1-CB 3.95Å; Y71-I150 HydrophobicContact CD1-CG2 3.62Å; Y71-I150 HydrophobicContact CE1-CB 4.45Å; Y71-I150 HydrophobicContact CE1-CG2 4.39Å; Y71-I150 HydrophobicContact CG-CB 4.17Å; Y71-I150 HydrophobicContact CG-CG1 4.46Å; Y71-I150 HydrophobicContact CG-CG2 4.06Å; F80-I150 HydrophobicContact CD2-CD1 4.36Å; F80-I150 HydrophobicContact CE1-CD1 4.31Å; F80-I150 HydrophobicContact CE2-CD1 3.54Å; F80-I150 HydrophobicContact CE2-CG1 3.96Å; F80-I150 HydrophobicContact CE2-CG2 4.35Å; F80-I150 HydrophobicContact CZ-CD1 3.51Å; F80-I150 HydrophobicContact CZ-CG1 4.27Å; F80-I150 HydrophobicContact CZ-CG2 4.25Å; L102-I150 HydrophobicContact CD1-CD1 3.73Å; W145-I150 HydrophobicContact CZ3-CD1 4.38Å; L146-I150 HydrophobicContact CB-CG1 4.13Å; L146-I150 HydrophobicContact CD2-CD1 3.87Å; L146-I150 HydrophobicContact CD2-CG1 3.56Å; L146-I150 HydrophobicContact CG-CG1 4.46Å; L146-I150 VanDerWaalsContact O-CB 3.28Å; L146-I150 WeakPolarHBondContact O-CB 3.49Å; L146-I150 WeakPolarHBondContact O-CG1 3.42Å; L146-I150 PolarHBondContact O-N 2.92Å; I150-D152 VanDerWaalsContact C-N 3.33Å; I150-D152 PolarHBondContact O-N 3.41Å; I150-L153 HydrophobicContact CD1-CD1 4.44Å; I150-L153 PolarHBondContact O-N 2.78Å; I150-I154 HydrophobicContact CG2-CD1 3.53Å; I150-I154 HydrophobicContact CG2-CG1 4.22Å; I150-I154 WeakPolarHBondContact O-CB 3.2Å; I150-I154 VanDerWaalsContact O-CG1 3.28Å; I150-I154 WeakPolarHBondContact O-CG1 3.49Å; I150-I154 PolarHBondContact O-N 3.47Å
151P96Very high94.6Very high34 Ų3441.3 Ų41.322%0.22124%0.243CC..Hα-helixtrans-59.1-40.2174.6-25.634.8000114.3Y71 L146 I154 S155Y71-P151 HydrophobicContact CE1-CG 3.89Å; L146-P151 WeakPolarHBondContact O-CD 3.4Å; P151-I154 PolarHBondContact O-N 3.3Å; P151-S155 WeakPolarHBondContact O-CB 3.21Å; P151-S155 PolarHBondContact O-N 3.45Å; P151-S155 PolarHBondContact O-OG 3.46Å
152D95.9Very high94.2Very high53 Ų5348 Ų4828%0.28327%0.267SS..Hα-helixtrans-63.7-47.2176.4176.375000111.2E149 I150 I154 S155 K156E149-D152 PolarHBondContact O-N 3.27Å; I150-D152 VanDerWaalsContact C-N 3.33Å; I150-D152 PolarHBondContact O-N 3.41Å; D152-I154 VanDerWaalsContact C-N 3.34Å; D152-I154 PolarHBondContact O-N 3.36Å; D152-S155 PolarHBondContact O-N 2.56Å; D152-S155 PolarHBondContact O-OG 3.26Å; D152-K156 WeakPolarHBondContact O-CG 3.2Å; D152-K156 PolarHBondContact O-N 2.87Å; D152-K156 WeakPolarHBondContact OD1-CE 3.48Å; D152-K156 IonicContact OD1-NZ 2.65Å; D152-K156 PolarHBondContact OD1-NZ 2.93Å; D152-K156 WeakPolarHBondContact OD2-CE 3.07Å; D152-K156 IonicContact OD2-NZ 2.75Å; D152-K156 PolarHBondContact OD2-NZ 3.23Å
153L96.5Very high93.5Very high1 Ų154 Ų541%0.00530%0.3CS..Hα-helixtrans-63.7-35.7177.8-69.3177.1000113.5L102 K105 E149 I150 G157 I158 V159L102-L153 HydrophobicContact CD1-CD1 4.27Å; L102-L153 HydrophobicContact CD2-CD1 4.04Å; K105-L153 HydrophobicContact CB-CD2 4.21Å; K105-L153 WeakPolarHBondContact O-CD2 3.27Å; E149-L153 WeakPolarHBondContact O-CB 3.39Å; E149-L153 WeakPolarHBondContact O-CG 3.4Å; E149-L153 PolarHBondContact O-N 3.38Å; I150-L153 HydrophobicContact CD1-CD1 4.44Å; I150-L153 PolarHBondContact O-N 2.78Å; L153-G157 PolarHBondContact O-N 3.28Å; L153-I158 HydrophobicContact CD2-CB 4.26Å; L153-I158 HydrophobicContact CD2-CD1 4.03Å; L153-I158 HydrophobicContact CD2-CG2 4.12Å; L153-I158 PolarHBondContact O-N 3.29Å; L153-V159 HydrophobicContact CB-CB 4.17Å; L153-V159 HydrophobicContact CB-CG2 3.76Å; L153-V159 HydrophobicContact CD1-CG2 4.03Å; L153-V159 HydrophobicContact CG-CG2 4.49Å; L153-V159 PolarHBondContact O-N 3.36Å
154I95.5Very high92.7Very high26 Ų2656.9 Ų56.913%0.13331%0.31CS..Hα-helixtrans-67.8-47.4174.1-70.3164000109.9Q73 Y78 I150 P151 D152 K156 G157 V159Q73-I154 HydrophobicContact CB-CD1 4.17Å; Q73-I154 HydrophobicContact CG-CD1 4.44Å; Q73-I154 VanDerWaalsContact OE1-CD1 3.31Å; Y78-I154 HydrophobicContact CD1-CD1 4.07Å; Y78-I154 HydrophobicContact CD1-CG1 4.26Å; Y78-I154 HydrophobicContact CD2-CD1 3.67Å; Y78-I154 HydrophobicContact CE1-CD1 3.81Å; Y78-I154 HydrophobicContact CE1-CG1 3.82Å; Y78-I154 HydrophobicContact CE2-CD1 3.41Å; Y78-I154 VanDerWaalsContact CE2-CD1 3.41Å; Y78-I154 HydrophobicContact CE2-CG1 4.3Å; Y78-I154 HydrophobicContact CG-CD1 3.99Å; Y78-I154 VanDerWaalsContact CZ-CD1 3.47Å; I150-I154 HydrophobicContact CG2-CD1 3.53Å; I150-I154 HydrophobicContact CG2-CG1 4.22Å; I150-I154 WeakPolarHBondContact O-CB 3.2Å; I150-I154 VanDerWaalsContact O-CG1 3.28Å; I150-I154 WeakPolarHBondContact O-CG1 3.49Å; I150-I154 PolarHBondContact O-N 3.47Å; P151-I154 PolarHBondContact O-N 3.3Å; D152-I154 VanDerWaalsContact C-N 3.34Å; D152-I154 PolarHBondContact O-N 3.36Å; I154-K156 PolarHBondContact O-N 3.5Å; I154-G157 WeakPolarHBondContact O-CA 3.32Å; I154-G157 PolarHBondContact O-N 2.98Å; I154-V159 HydrophobicContact CG1-CB 4.3Å; I154-V159 HydrophobicContact CG1-CG1 4.2Å
155S93.8Very high91.1Very high92 Ų9263.7 Ų63.764%0.64334%0.337SS*.Hα-helixtrans-61.7-31.2179.675.30000113.1P151 D152 G157P151-S155 WeakPolarHBondContact O-CB 3.21Å; P151-S155 PolarHBondContact O-N 3.45Å; P151-S155 PolarHBondContact O-OG 3.46Å; D152-S155 PolarHBondContact O-N 2.56Å; D152-S155 PolarHBondContact O-OG 3.26Å; S155-G157 VanDerWaalsContact C-N 3.28Å
156K94.4Very high90.9Very high124 Ų12466.1 Ų66.154%0.53935%0.351SS..THydrogen-bonded Turntrans-80.6-4.4174.5-70.4171.5-179.5166.40113.5D152 I154 I158D152-K156 WeakPolarHBondContact O-CG 3.2Å; D152-K156 PolarHBondContact O-N 2.87Å; D152-K156 WeakPolarHBondContact OD1-CE 3.48Å; D152-K156 IonicContact OD1-NZ 2.65Å; D152-K156 PolarHBondContact OD1-NZ 2.93Å; D152-K156 WeakPolarHBondContact OD2-CE 3.07Å; D152-K156 IonicContact OD2-NZ 2.75Å; D152-K156 PolarHBondContact OD2-NZ 3.23Å; I154-K156 PolarHBondContact O-N 3.5Å; K156-I158 HydrophobicContact CB-CD1 3.76Å; K156-I158 HydrophobicContact CB-CG1 3.91Å; K156-I158 HydrophobicContact CD-CD1 4.08Å; K156-I158 PolarHBondContact O-N 2.9Å
157G93.3Very high90.6Very high41 Ų4169.4 Ų69.442%0.42337%0.368SS..THydrogen-bonded Turntrans68.314.7-177.400000114.5L153 I154 S155L153-G157 PolarHBondContact O-N 3.28Å; I154-G157 WeakPolarHBondContact O-CA 3.32Å; I154-G157 PolarHBondContact O-N 2.98Å; S155-G157 VanDerWaalsContact C-N 3.28Å
158I94Very high90.4Very high71 Ų7170.6 Ų70.636%0.36437%0.366SS..SBendtrans-78.9-40.6-178.3-65.7169.3000110.4K105 L153 K156K105-I158 HydrophobicContact CB-CG2 3.77Å; K105-I158 HydrophobicContact CD-CG2 3.68Å; K105-I158 HydrophobicContact CG-CG2 3.81Å; L153-I158 HydrophobicContact CD2-CB 4.26Å; L153-I158 HydrophobicContact CD2-CD1 4.03Å; L153-I158 HydrophobicContact CD2-CG2 4.12Å; L153-I158 PolarHBondContact O-N 3.29Å; K156-I158 HydrophobicContact CB-CD1 3.76Å; K156-I158 HydrophobicContact CB-CG1 3.91Å; K156-I158 HydrophobicContact CD-CD1 4.08Å; K156-I158 PolarHBondContact O-N 2.9Å
159V93.4Very high90.2Very high13 Ų1369.2 Ų69.28%0.07936%0.355CS..SBendtrans-100.3121.5171169.90000107.8Y78 F80 L102 L153 I154Y78-V159 HydrophobicContact CD1-CG1 3.57Å; Y78-V159 HydrophobicContact CE1-CG1 4.05Å; Y78-V159 HydrophobicContact CG-CG1 4.49Å; F80-V159 HydrophobicContact CE1-CG1 4.13Å; F80-V159 HydrophobicContact CE1-CG2 4.41Å; F80-V159 HydrophobicContact CZ-CG1 4.1Å; L102-V159 HydrophobicContact CD2-CG2 3.74Å; L153-V159 HydrophobicContact CB-CB 4.17Å; L153-V159 HydrophobicContact CB-CG2 3.76Å; L153-V159 HydrophobicContact CD1-CG2 4.03Å; L153-V159 HydrophobicContact CG-CG2 4.49Å; L153-V159 PolarHBondContact O-N 3.36Å; I154-V159 HydrophobicContact CG1-CB 4.3Å; I154-V159 HydrophobicContact CG1-CG1 4.2Å
160K89.8Confident89.9Confident128 Ų12872.3 Ų72.356%0.55737%0.371SS*.  trans-111144.8175.6-65.3-174.9178.1-174.90109.8
161H90.6Very high89.4Confident20 Ų2077.1 Ų77.19%0.09340%0.396CS..  trans-66.2152.5171.5-166.2-105.5000109.6K76 K77 Y78 D163 D164K76-H161 HydrophobicContact CD-CB 3.97Å; K77-H161 PolarHBondContact N-NE2 3.01Å; K77-H161 PolarHBondContact O-CD2 2.71Å; K77-H161 VanDerWaalsContact O-CD2 3.31Å; K77-H161 PolarHBondContact O-NE2 2.83Å; K77-H161 VanDerWaalsContact O-NE2 3.1Å; Y78-H161 HydrophobicContact CE1-CB 3.89Å; H161-D163 IonicContact CE1-OD2 2.66Å; H161-D163 PolarHBondContact CE1-OD2 2.77Å; H161-D163 PolarHBondContact ND1-N 2.93Å; H161-D163 IonicContact ND1-OD2 2.73Å; H161-D163 PolarHBondContact ND1-OD2 3.43Å; H161-D163 VanDerWaalsContact ND1-OD2 3.12Å; H161-D163 PolarHBondContact O-N 3.26Å; H161-D164 WeakPolarHBondContact CB-OD2 3.37Å; H161-D164 PolarHBondContact O-N 2.94Å
162R86.4Confident88.9Confident145 Ų14580.1 Ų80.155%0.54741%0.408SS..G310 helixtrans-58.6-29.5179.1-67.2-177-176.9161.36.7112.3E79 D164E79-R162 IonicContact OE1-CZ 3.39Å; E79-R162 IonicContact OE1-NH1 2.8Å; E79-R162 PolarHBondContact OE1-NH1 3.25Å; E79-R162 IonicContact OE1-NH2 3.23Å; E79-R162 PolarHBondContact OE1-NH2 3.01Å; R162-D164 VanDerWaalsContact C-N 3.34Å
163D82.7Confident88.4Confident127 Ų12782.2 Ų82.268%0.67942%0.418SS*.G310 helixtrans-79.3-13.6177.8-54.4-24.7000113.9H161H161-D163 IonicContact CE1-OD2 2.66Å; H161-D163 PolarHBondContact CE1-OD2 2.77Å; H161-D163 PolarHBondContact ND1-N 2.93Å; H161-D163 IonicContact ND1-OD2 2.73Å; H161-D163 PolarHBondContact ND1-OD2 3.43Å; H161-D163 VanDerWaalsContact ND1-OD2 3.12Å; H161-D163 PolarHBondContact O-N 3.26Å
164D78.7Confident87.7Confident80 Ų8089 Ų8943%0.42845%0.452SS..G310 helixtrans-98.18.2177.7-55.2-42.3000112K76 H161 R162K76-D164 IonicContact NZ-OD1 2.94Å; K76-D164 PolarHBondContact NZ-OD1 2.65Å; K76-D164 IonicContact NZ-OD2 2.79Å; K76-D164 PolarHBondContact NZ-OD2 3.03Å; H161-D164 WeakPolarHBondContact CB-OD2 3.37Å; H161-D164 PolarHBondContact O-N 2.94Å; R162-D164 VanDerWaalsContact C-N 3.34Å
165Q60.1Low87Confident201 Ų20194.7 Ų94.794%0.93948%0.481SS*.  trans-93.80174.4-66.4-174.86.300110.8

Retrieved 165 of 165 residues in 408.1 ms (Link to these results)

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