A0A3Q0KCX1_SCHMA Loading...

Putative wd-repeat protein

AlphaFold DB , UniProt , Accession A0A3Q0KCX1, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 610 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
1M80.2Confident87Confident53 Ų5365 Ų6526%0.26134%0.339SS..  0124.80-78.2-154.4-165.600106.8L427 L434 V436 C469 Y470 L471 D472M1-L427 HydrophobicContact CE-CD1 3.08Å; M1-L427 HydrophobicContact CE-CG 3.64Å; M1-L434 HydrophobicContact CE-CD2 3.78Å; M1-V436 HydrophobicContact CE-CG2 3.84Å; M1-V436 HydrophobicContact CG-CG2 4.43Å; M1-V436 HydrophobicContact SD-CB 4.08Å; M1-V436 HydrophobicContact SD-CG1 4.19Å; M1-V436 HydrophobicContact SD-CG2 3.63Å; M1-C469 PolarHBondContact SD-SG 3.2Å; M1-Y470 CarbonylContact C-O 3.54Å; M1-Y470 WeakPolarHBondContact CA-O 3.07Å; M1-L471 HydrophobicContact CE-CD2 3.48Å; M1-L471 VanDerWaalsContact CE-CD2 3.48Å; M1-L471 HydrophobicContact CG-CD2 3.66Å; M1-L471 HydrophobicContact SD-CD2 3.74Å; M1-D472 PolarHBondContact N-OD2 2.54Å
2N85.5Confident86.9Confident92 Ų9262.8 Ų62.849%0.49233%0.334SS..EExtended strand (participates in β ladder)trans-120.7145.8179.5-71.2-47.8000109.1C469 Y470 D472N2-C469 CarbonylContact O-C 3.59Å; N2-C469 WeakPolarHBondContact O-CA 3.3Å; N2-Y470 PolarHBondContact N-O 2.91Å; N2-Y470 PolarHBondContact O-N 3.18Å; N2-D472 PolarHBondContact ND2-OD1 3.03Å
3F88Confident87.1Confident53 Ų5358.5 Ų58.523%0.23231%0.311CS..EExtended strand (participates in β ladder)trans-109.8144.4179.3-62.2-89000110.5V436 P439 L460 L468 C469F3-V436 HydrophobicContact CE2-CG1 3.93Å; F3-V436 HydrophobicContact CZ-CG1 3.77Å; F3-P439 HydrophobicContact CB-CG 3.35Å; F3-P439 HydrophobicContact CD1-CG 4.06Å; F3-P439 HydrophobicContact CD2-CG 3.68Å; F3-P439 HydrophobicContact CE2-CG 4.45Å; F3-P439 HydrophobicContact CG-CG 3.44Å; F3-P439 VanDerWaalsContact CG-CG 3.44Å; F3-L460 HydrophobicContact CD1-CD1 4.14Å; F3-L460 HydrophobicContact CE1-CD1 3.66Å; F3-L468 CarbonylContact C-O 3.53Å; F3-L468 VanDerWaalsContact CA-O 3.3Å; F3-L468 WeakPolarHBondContact CA-O 3.31Å; F3-C469 HydrophobicContact CD1-CB 3.79Å; F3-C469 HydrophobicContact CE1-CB 3.69Å
4S89.5Confident87.6Confident19 Ų1954.6 Ų54.613%0.13329%0.291CS..PPolyproline II helixtrans-73.9173.4169.673.70000111.8L39 L468S4-L39 VanDerWaalsContact OG-CD1 3.27Å; S4-L39 WeakPolarHBondContact OG-CD1 3.49Å; S4-L468 PolarHBondContact N-O 3.45Å; S4-L468 PolarHBondContact OG-N 3.15Å
5D86.7Confident88Confident140 Ų14053.9 Ų53.975%0.74929%0.29SS*.PPolyproline II helixtrans-56.7150.7163-65.9-36.4000111.6L39D5-L39 WeakPolarHBondContact O-CD1 3.4Å
6V89.1Confident88.4Confident43 Ų4352.1 Ų52.126%0.26128%0.279SS..PPolyproline II helixtrans-85.3129.4179-175.80000109.8F442 E465 C467V6-F442 HydrophobicContact CB-CD2 4.49Å; V6-F442 HydrophobicContact CG1-CD2 3.81Å; V6-F442 HydrophobicContact CG1-CE2 4.2Å; V6-F442 HydrophobicContact CG2-CB 4.37Å; V6-F442 HydrophobicContact CG2-CD2 3.87Å; V6-E465 HydrophobicContact CG1-CB 3.69Å; V6-E465 HydrophobicContact CG1-CG 4.01Å; V6-C467 HydrophobicContact CG2-CB 4.49Å
7V90.7Very high88.7Confident17 Ų1749.1 Ų49.110%0.10326%0.263CS..EExtended strand (participates in β ladder)trans-112.5126.4179.3-178.70000109.8L39 E465 F466V7-L39 HydrophobicContact CG2-CD1 4.03Å; V7-E465 CarbonylContact O-C 3.59Å; V7-E465 VanDerWaalsContact O-CA 3.32Å; V7-E465 WeakPolarHBondContact O-CA 3.39Å; V7-F466 HydrophobicContact CB-CD1 3.97Å; V7-F466 HydrophobicContact CB-CE1 3.48Å; V7-F466 VanDerWaalsContact CB-CE1 3.48Å; V7-F466 HydrophobicContact CB-CE2 4.09Å; V7-F466 HydrophobicContact CB-CG 4.48Å; V7-F466 HydrophobicContact CB-CZ 3.56Å; V7-F466 HydrophobicContact CG1-CD1 4.25Å; V7-F466 HydrophobicContact CG1-CE1 3.42Å; V7-F466 VanDerWaalsContact CG1-CE1 3.42Å; V7-F466 HydrophobicContact CG1-CZ 3.69Å; V7-F466 HydrophobicContact CG2-CE1 4.35Å; V7-F466 HydrophobicContact CG2-CE2 4.21Å; V7-F466 HydrophobicContact CG2-CZ 3.92Å; V7-F466 PolarHBondContact N-O 3.24Å; V7-F466 PolarHBondContact O-N 2.87Å
8K89.8Confident88.9Confident167 Ų16749.7 Ų49.773%0.72627%0.272SS*.EExtended strand (participates in β ladder)trans-71.3136.1175.9-64.6-175.5178.3-177.10111.5N464K8-N464 CarbonylContact C-O 3.54Å; K8-N464 WeakPolarHBondContact CA-O 3.48Å
9V88.6Confident88.8Confident9 Ų950.5 Ų50.56%0.05528%0.276CS..  trans-139.2168.1176.2-67.90000110.4A14 N464 F466V9-A14 HydrophobicContact CG1-CB 4.49Å; V9-N464 PolarHBondContact N-O 2.9Å; V9-N464 CarbonylContact O-C 3.49Å; V9-N464 VanDerWaalsContact O-C 3.28Å; V9-N464 VanDerWaalsContact O-CA 3.22Å; V9-N464 WeakPolarHBondContact O-CA 3.32Å; V9-F466 HydrophobicContact CB-CD1 4.41Å; V9-F466 HydrophobicContact CG1-CD1 3.33Å; V9-F466 HydrophobicContact CG1-CE1 3.46Å; V9-F466 VanDerWaalsContact CG1-CE1 3.46Å; V9-F466 HydrophobicContact CG2-CD1 4.23Å
10A85.3Confident88.8Confident24 Ų2448.5 Ų48.520%0.19827%0.268CS..SBendtrans-104.1139.7170.900000110.3S12 L13 G26A10-S12 VanDerWaalsContact C-N 3.31Å; A10-S12 PolarHBondContact O-N 3.04Å; A10-S12 VanDerWaalsContact O-N 3.14Å; A10-L13 WeakPolarHBondContact O-CB 3.31Å; A10-L13 WeakPolarHBondContact O-CD1 3.38Å; A10-L13 WeakPolarHBondContact O-CG 3.43Å; A10-L13 PolarHBondContact O-N 2.98Å; A10-G26 PolarHBondContact N-O 2.82Å
11N83.5Confident88.9Confident98 Ų9850.3 Ų50.352%0.52428%0.276SS..THydrogen-bonded Turntrans5039.8166.5-59-21.2000115.7L13 E463N11-L13 HydrophobicContact CB-CG 4.42Å; N11-L13 PolarHBondContact O-N 2.96Å; N11-E463 CarbonylContact C-O 3.57Å; N11-E463 WeakPolarHBondContact CA-O 3.28Å; N11-E463 PolarHBondContact N-O 3.33Å
12S85.7Confident89.6Confident39 Ų3950.1 Ų50.127%0.27327%0.273SS..THydrogen-bonded Turntrans53.937.3-175.7-55.70000113.7A10 A14 Q461 S462 E463A10-S12 VanDerWaalsContact C-N 3.31Å; A10-S12 PolarHBondContact O-N 3.04Å; A10-S12 VanDerWaalsContact O-N 3.14Å; S12-A14 VanDerWaalsContact C-N 3.35Å; S12-A14 PolarHBondContact O-N 3.43Å; S12-Q461 PolarHBondContact O-NE2 2.67Å; S12-Q461 PolarHBondContact O-OE1 2.67Å; S12-S462 PolarHBondContact OG-O 3.1Å; S12-E463 PolarHBondContact N-O 3.45Å; S12-E463 WeakPolarHBondContact OG-CA 3.35Å
13L90.3Very high90.1Very high6 Ų645.7 Ų45.73%0.03125%0.249CC..  trans-88.768.6176.7-63.4173.3000111.2A10 N11 S25 G26 V51 Q52 I54A10-L13 WeakPolarHBondContact O-CB 3.31Å; A10-L13 WeakPolarHBondContact O-CD1 3.38Å; A10-L13 WeakPolarHBondContact O-CG 3.43Å; A10-L13 PolarHBondContact O-N 2.98Å; N11-L13 HydrophobicContact CB-CG 4.42Å; N11-L13 PolarHBondContact O-N 2.96Å; L13-S25 CarbonylContact O-C 3.5Å; L13-S25 WeakPolarHBondContact O-CA 3.46Å; L13-G26 PolarHBondContact O-N 2.81Å; L13-V51 WeakPolarHBondContact CD1-O 3.3Å; L13-Q52 WeakPolarHBondContact CD2-O 3.43Å; L13-I54 HydrophobicContact CB-CD1 4.46Å
14A93.5Very high90.5Very high5 Ų543.2 Ų43.24%0.04124%0.238CC..EExtended strand (participates in β ladder)trans-134.4124.1170.500000108.6V9 S12 I23 A24 F466V9-A14 HydrophobicContact CG1-CB 4.49Å; S12-A14 VanDerWaalsContact C-N 3.35Å; S12-A14 PolarHBondContact O-N 3.43Å; A14-I23 HydrophobicContact CB-CG2 4.48Å; A14-A24 CarbonylContact C-O 3.57Å; A14-A24 VanDerWaalsContact CA-O 3.28Å; A14-A24 WeakPolarHBondContact CA-O 3.36Å; A14-F466 HydrophobicContact CB-CB 4.24Å; A14-F466 HydrophobicContact CB-CD1 3.68Å; A14-F466 HydrophobicContact CB-CE1 4.14Å; A14-F466 HydrophobicContact CB-CG 3.96Å
15V94Very high90.8Very high44 Ų4442.4 Ų42.427%0.26723%0.233SC..EExtended strand (participates in β ladder)trans-136.6128.1-172.7-170.50000109.4A24 I54 W56V15-A24 PolarHBondContact N-O 3.05Å; V15-A24 PolarHBondContact O-N 2.85Å; V15-I54 HydrophobicContact CG2-CB 4.48Å; V15-W56 PolarHBondContact O-NE1 3.03Å
16L94.1Very high91.2Very high24 Ų2435.7 Ų35.713%0.12620%0.197CC..EExtended strand (participates in β ladder)trans-76.1136.9175.3-168.574.2000110.3I23 A36 L452L16-I23 HydrophobicContact CD1-CD1 4.43Å; L16-I23 HydrophobicContact CD1-CG1 3.67Å; L16-A36 HydrophobicContact CD1-CB 4.32Å; L16-L452 HydrophobicContact CD1-CD2 3.53Å; L16-L452 HydrophobicContact CD2-CB 4.49Å; L16-L452 HydrophobicContact CD2-CD2 3.54Å; L16-L452 HydrophobicContact CG-CD2 4.19Å
17S94.4Very high91.3Very high1 Ų135.9 Ų35.91%0.00720%0.2CC..  trans-63.1151.2169.558.30000111.3N19 G20 I21 Y22S17-N19 PolarHBondContact O-N 3.05Å; S17-N19 PolarHBondContact OG-OD1 3.08Å; S17-G20 WeakPolarHBondContact O-CA 3.48Å; S17-G20 PolarHBondContact O-N 3.31Å; S17-I21 PolarHBondContact OG-N 2.73Å; S17-Y22 WeakPolarHBondContact CB-O 3.49Å; S17-Y22 PolarHBondContact N-O 2.98Å; S17-Y22 PolarHBondContact OG-N 2.93Å; S17-Y22 PolarHBondContact OG-O 3.37Å
18S90.7Very high91.3Very high60 Ų6041.1 Ų41.142%0.4222%0.223SC..THydrogen-bonded Turntrans-59.1-30.9-178.2-560000113.9G20 A58 S60S18-G20 VanDerWaalsContact C-N 3.31Å; S18-A58 WeakPolarHBondContact CB-O 3.44Å; S18-S60 PolarHBondContact N-OG 2.59Å; S18-S60 VanDerWaalsContact N-OG 3.14Å
19N88.3Confident91.6Very high66 Ų6636.6 Ų36.635%0.35321%0.205SC..THydrogen-bonded Turntrans-78.1-12.1174.467.912.9000113.7S17 I21 S60 S453S17-N19 PolarHBondContact O-N 3.05Å; S17-N19 PolarHBondContact OG-OD1 3.08Å; N19-I21 VanDerWaalsContact C-N 3.33Å; N19-I21 HydrophobicContact CB-CG1 4.45Å; N19-I21 WeakPolarHBondContact OD1-CB 3.27Å; N19-I21 PolarHBondContact OD1-N 2.67Å; N19-S60 PolarHBondContact N-OG 2.74Å; N19-S60 VanDerWaalsContact N-OG 3.08Å; N19-S453 PolarHBondContact O-OG 2.87Å
20G88.2Confident91.9Very high10 Ų1040.2 Ų40.210%0.10322%0.22CC..SBendtrans79.92.1-178.700000115.9S17 S18 A36 S453S17-G20 WeakPolarHBondContact O-CA 3.48Å; S17-G20 PolarHBondContact O-N 3.31Å; S18-G20 VanDerWaalsContact C-N 3.31Å; G20-A36 WeakPolarHBondContact O-CB 3.28Å; G20-S453 WeakPolarHBondContact CA-OG 3.43Å
21I91.8Very high92.4Very high86 Ų8639.1 Ų39.144%0.44121%0.21SC..SBendtrans-83-34.2-174.4-60.8177.5000111.5S17 N19 A36S17-I21 PolarHBondContact OG-N 2.73Å; N19-I21 VanDerWaalsContact C-N 3.33Å; N19-I21 HydrophobicContact CB-CG1 4.45Å; N19-I21 WeakPolarHBondContact OD1-CB 3.27Å; N19-I21 PolarHBondContact OD1-N 2.67Å; I21-A36 WeakPolarHBondContact O-CB 3.5Å; I21-A36 PolarHBondContact O-N 2.79Å
22Y94.8Very high93.1Very high49 Ų4936.5 Ų36.519%0.19220%0.195CC..EExtended strand (participates in β ladder)trans-117.8149.9-174.2-56.1-73.3000112.7S17 I33 R34 F42 W56 L78S17-Y22 WeakPolarHBondContact CB-O 3.49Å; S17-Y22 PolarHBondContact N-O 2.98Å; S17-Y22 PolarHBondContact OG-N 2.93Å; S17-Y22 PolarHBondContact OG-O 3.37Å; Y22-I33 HydrophobicContact CD1-CG2 4.06Å; Y22-I33 HydrophobicContact CG-CG2 4.27Å; Y22-R34 CarbonylContact C-O 3.59Å; Y22-R34 VanDerWaalsContact CA-O 3.25Å; Y22-R34 WeakPolarHBondContact CA-O 3.47Å; Y22-F42 HydrophobicContact CE1-CD1 4.03Å; Y22-F42 HydrophobicContact CE1-CD2 4.33Å; Y22-F42 HydrophobicContact CE1-CE1 4.33Å; Y22-F42 HydrophobicContact CE1-CG 4.03Å; Y22-W56 HydrophobicContact CG-CH2 4.39Å; Y22-L78 HydrophobicContact CD2-CD1 4.02Å; Y22-L78 HydrophobicContact CE2-CD1 4.04Å; Y22-L78 HydrophobicContact CG-CD1 4.49Å
23I95.4Very high93.6Very high0 Ų034.7 Ų34.70%018%0.182CC..EExtended strand (participates in β ladder)trans-119.5120.5168.9-61.8167.2000107.2A14 L16 I33 R34 A36 L39 L459 F466 L468A14-I23 HydrophobicContact CB-CG2 4.48Å; L16-I23 HydrophobicContact CD1-CD1 4.43Å; L16-I23 HydrophobicContact CD1-CG1 3.67Å; I23-I33 WeakPolarHBondContact O-CA 3.13Å; I23-R34 PolarHBondContact N-O 2.94Å; I23-R34 PolarHBondContact O-N 2.97Å; I23-A36 HydrophobicContact CD1-CB 3.96Å; I23-A36 HydrophobicContact CG1-CB 4.04Å; I23-L39 HydrophobicContact CD1-CD2 3.93Å; I23-L459 HydrophobicContact CD1-CD1 4.08Å; I23-F466 HydrophobicContact CD1-CE2 4.26Å; I23-F466 HydrophobicContact CG2-CE2 4.1Å; I23-F466 HydrophobicContact CG2-CZ 4.04Å; I23-L468 HydrophobicContact CD1-CD1 3.83Å; I23-L468 HydrophobicContact CD1-CD2 3.99Å; I23-L468 HydrophobicContact CD1-CG 4.14Å
24A96.4Very high93.9Very high0 Ų036.3 Ų36.30%019%0.187CC..EExtended strand (participates in β ladder)trans-88.9133.516800000108.9A14 V15 V31 F32 I33 I54 W56 I63A14-A24 CarbonylContact C-O 3.57Å; A14-A24 VanDerWaalsContact CA-O 3.28Å; A14-A24 WeakPolarHBondContact CA-O 3.36Å; V15-A24 PolarHBondContact N-O 3.05Å; V15-A24 PolarHBondContact O-N 2.85Å; A24-V31 HydrophobicContact CB-CG1 4.47Å; A24-F32 CarbonylContact C-O 3.6Å; A24-F32 WeakPolarHBondContact CA-O 2.95Å; A24-I33 HydrophobicContact CB-CD1 3.61Å; A24-I54 HydrophobicContact CB-CG2 3.78Å; A24-W56 HydrophobicContact CB-CZ2 3.62Å; A24-I63 HydrophobicContact CB-CD1 4.48Å
25S95.8Very high93.8Very high2 Ų238.3 Ų38.31%0.01420%0.197CC..EExtended strand (participates in β ladder)trans-135.3134.9179.651.40000111.8L13 V31 F32L13-S25 CarbonylContact O-C 3.5Å; L13-S25 WeakPolarHBondContact O-CA 3.46Å; S25-V31 CarbonylContact O-C 3.53Å; S25-V31 WeakPolarHBondContact O-CA 3.42Å; S25-F32 PolarHBondContact N-O 2.89Å; S25-F32 PolarHBondContact O-N 3.28Å; S25-F32 PolarHBondContact OG-O 2.89Å; S25-F32 VanDerWaalsContact OG-O 3.11Å
26G94Very high93.6Very high0 Ų036.4 Ų36.40%019%0.186CC..EExtended strand (participates in β ladder)trans-101.6134.3-177.100000112.5A10 L13A10-G26 PolarHBondContact N-O 2.82Å; L13-G26 PolarHBondContact O-N 2.81Å
27S91.9Very high93.2Very high47 Ų4740.6 Ų40.633%0.32921%0.208SC..EExtended strand (participates in β ladder)trans-140.2111.2167.9-171.20000109.6H29 K30S27-H29 PolarHBondContact O-N 3.26Å; S27-H29 VanDerWaalsContact O-N 3.17Å; S27-K30 PolarHBondContact N-O 2.62Å; S27-K30 PolarHBondContact O-N 3.5Å
28Q91.9Very high93Very high127 Ų12744 Ų4459%0.59323%0.229SC*.THydrogen-bonded Turntrans52.4-117.5-172.9-55.81780.500111.2I50 V51Q28-I50 WeakPolarHBondContact O-CA 3.35Å; Q28-V51 PolarHBondContact O-N 3.35Å
29H94.5Very high93Very high72 Ų7241.9 Ų41.933%0.33321%0.213SC..THydrogen-bonded Turntrans-91.52179.866.3-84000113.4S27 C47 D49S27-H29 PolarHBondContact O-N 3.26Å; S27-H29 VanDerWaalsContact O-N 3.17Å; H29-C47 WeakPolarHBondContact O-CA 3.37Å; H29-C47 WeakPolarHBondContact O-CB 3.03Å; H29-C47 PolarHBondContact O-N 2.83Å; H29-D49 WeakPolarHBondContact CA-O 3.37Å
30K95.6Very high93.2Very high85 Ų8544.8 Ų44.837%0.3722%0.224SC..EExtended strand (participates in β ladder)trans-107.6143.7-178.9-65.5-172.8178-178.30111.6S27 F32 Y45S27-K30 PolarHBondContact N-O 2.62Å; S27-K30 PolarHBondContact O-N 3.5Å; K30-F32 HydrophobicContact CB-CD2 4.5Å; K30-F32 HydrophobicContact CB-CE2 3.76Å; K30-F32 HydrophobicContact CB-CZ 4.07Å; K30-F32 HydrophobicContact CD-CZ 4.21Å; K30-Y45 WeakPolarHBondContact CA-O 3.46Å
31V96.3Very high93.5Very high0 Ų048.2 Ų48.20%024%0.24CC..EExtended strand (participates in β ladder)trans-118.5122.5171.5179.30000109A24 S25 I33 I44 Y45 V51 I54 T65A24-V31 HydrophobicContact CB-CG1 4.47Å; S25-V31 CarbonylContact O-C 3.53Å; S25-V31 WeakPolarHBondContact O-CA 3.42Å; V31-I33 HydrophobicContact CG1-CD1 3.83Å; V31-I44 WeakPolarHBondContact O-CA 3.49Å; V31-Y45 PolarHBondContact N-O 2.99Å; V31-Y45 PolarHBondContact O-N 3.44Å; V31-V51 HydrophobicContact CG2-CG2 3.92Å; V31-I54 HydrophobicContact CG1-CD1 4Å; V31-I54 HydrophobicContact CG2-CD1 4.05Å; V31-T65 HydrophobicContact CG2-CG2 3.87Å
32F96.6Very high93.6Very high44 Ų4448.9 Ų48.919%0.19324%0.239CC..EExtended strand (participates in β ladder)trans-104.6125.1179.2-58.6-96.5000109.4A24 S25 K30 I41 I44A24-F32 CarbonylContact C-O 3.6Å; A24-F32 WeakPolarHBondContact CA-O 2.95Å; S25-F32 PolarHBondContact N-O 2.89Å; S25-F32 PolarHBondContact O-N 3.28Å; S25-F32 PolarHBondContact OG-O 2.89Å; S25-F32 VanDerWaalsContact OG-O 3.11Å; K30-F32 HydrophobicContact CB-CD2 4.5Å; K30-F32 HydrophobicContact CB-CE2 3.76Å; K30-F32 HydrophobicContact CB-CZ 4.07Å; K30-F32 HydrophobicContact CD-CZ 4.21Å; F32-I41 HydrophobicContact CD1-CD1 4.15Å; F32-I44 HydrophobicContact CD1-CD1 3.91Å; F32-I44 HydrophobicContact CD1-CG1 3.79Å; F32-I44 HydrophobicContact CD1-CG2 4.23Å; F32-I44 HydrophobicContact CE1-CD1 3.82Å; F32-I44 HydrophobicContact CE1-CG1 4.15Å; F32-I44 HydrophobicContact CE1-CG2 4.15Å
33I96.7Very high93.6Very high0 Ų049.2 Ų49.20%024%0.243CC..EExtended strand (participates in β ladder)trans-99.8123.7173.1-49.3-47.1000107.4Y22 I23 A24 V31 I41 F42 Q43 Y45 W56 I63 L78Y22-I33 HydrophobicContact CD1-CG2 4.06Å; Y22-I33 HydrophobicContact CG-CG2 4.27Å; I23-I33 WeakPolarHBondContact O-CA 3.13Å; A24-I33 HydrophobicContact CB-CD1 3.61Å; V31-I33 HydrophobicContact CG1-CD1 3.83Å; I33-I41 CarbonylContact O-C 3.55Å; I33-F42 HydrophobicContact CG2-CB 4.47Å; I33-F42 HydrophobicContact CG2-CD1 4.29Å; I33-F42 PolarHBondContact O-N 2.99Å; I33-Q43 HydrophobicContact CB-CB 4.18Å; I33-Q43 HydrophobicContact CG1-CB 4.29Å; I33-Q43 PolarHBondContact N-O 3.35Å; I33-Q43 PolarHBondContact O-N 2.97Å; I33-Y45 HydrophobicContact CG1-CD2 4.11Å; I33-Y45 HydrophobicContact CG1-CE2 3.83Å; I33-W56 HydrophobicContact CD1-CH2 4.29Å; I33-W56 HydrophobicContact CD1-CZ2 4.18Å; I33-W56 HydrophobicContact CG2-CH2 3.92Å; I33-W56 HydrophobicContact CG2-CZ2 4.22Å; I33-I63 HydrophobicContact CD1-CD1 3.08Å; I33-I63 HydrophobicContact CG1-CD1 3.69Å; I33-L78 HydrophobicContact CG1-CD2 4.15Å; I33-L78 HydrophobicContact CG2-CD2 4.08Å
34R96Very high93.7Very high41 Ų4152.7 Ų52.716%0.15526%0.26CS..EExtended strand (participates in β ladder)trans-119.5147.6-180-65173.4-176.1-83.5-1.9110.2Y22 I23 L39 Q40 I41Y22-R34 CarbonylContact C-O 3.59Å; Y22-R34 VanDerWaalsContact CA-O 3.25Å; Y22-R34 WeakPolarHBondContact CA-O 3.47Å; I23-R34 PolarHBondContact N-O 2.94Å; I23-R34 PolarHBondContact O-N 2.97Å; R34-L39 WeakPolarHBondContact CD-O 3.06Å; R34-L39 PolarHBondContact NH1-O 2.76Å; R34-Q40 CarbonylContact C-O 3.58Å; R34-Q40 WeakPolarHBondContact CA-O 3.24Å; R34-I41 HydrophobicContact CG-CG1 4.33Å; R34-I41 VanDerWaalsContact NH1-CG1 3.26Å
35I93.1Very high93.7Very high46 Ų4653.1 Ų53.124%0.23626%0.262CS..EExtended strand (participates in β ladder)trans-73.8127.8167.8-46.5179.7000107.1N37 L39 Q40 F42I35-N37 WeakPolarHBondContact CG2-OD1 3.47Å; I35-N37 PolarHBondContact O-N 2.98Å; I35-L39 WeakPolarHBondContact O-CA 3.46Å; I35-L39 PolarHBondContact O-N 3.13Å; I35-Q40 PolarHBondContact N-O 3.41Å; I35-F42 HydrophobicContact CG1-CB 4.13Å
36A90Very high93.7Very high4 Ų456.7 Ų56.73%0.03329%0.287CS..THydrogen-bonded Turntrans-60.1-48.8-170.600000111.9L16 G20 I21 I23 T38 L468 Y470L16-A36 HydrophobicContact CD1-CB 4.32Å; G20-A36 WeakPolarHBondContact O-CB 3.28Å; I21-A36 WeakPolarHBondContact O-CB 3.5Å; I21-A36 PolarHBondContact O-N 2.79Å; I23-A36 HydrophobicContact CD1-CB 3.96Å; I23-A36 HydrophobicContact CG1-CB 4.04Å; A36-T38 PolarHBondContact O-N 3.35Å; A36-L468 WeakPolarHBondContact O-CD1 3.05Å; A36-Y470 PolarHBondContact O-OH 3.09Å
37N85.4Confident93.8Very high113 Ų11357.1 Ų57.160%0.60429%0.29SS*.THydrogen-bonded Turntrans-64.5-35-17661.6-8.1000114.8I35 Y470I35-N37 WeakPolarHBondContact CG2-OD1 3.47Å; I35-N37 PolarHBondContact O-N 2.98Å; N37-Y470 PolarHBondContact O-OH 3.18Å
38T88.6Confident93.9Very high71 Ų7159 Ų5944%0.43630%0.3SS..THydrogen-bonded Turntrans-106.9-12-176.662.40000113.8A36 Q40A36-T38 PolarHBondContact O-N 3.35Å; T38-Q40 PolarHBondContact O-N 3.08Å; T38-Q40 WeakPolarHBondContact OG1-CB 3.27Å; T38-Q40 PolarHBondContact OG1-N 3.48Å
39L90.8Very high94.1Very high16 Ų1654.9 Ų54.98%0.08428%0.282CS..  trans53.412.7-168.6-63.5-176.7000115.5S4 D5 V7 I23 R34 I35 F466 L468S4-L39 VanDerWaalsContact OG-CD1 3.27Å; S4-L39 WeakPolarHBondContact OG-CD1 3.49Å; D5-L39 WeakPolarHBondContact O-CD1 3.4Å; V7-L39 HydrophobicContact CG2-CD1 4.03Å; I23-L39 HydrophobicContact CD1-CD2 3.93Å; R34-L39 WeakPolarHBondContact CD-O 3.06Å; R34-L39 PolarHBondContact NH1-O 2.76Å; I35-L39 WeakPolarHBondContact O-CA 3.46Å; I35-L39 PolarHBondContact O-N 3.13Å; L39-F466 HydrophobicContact CD2-CE2 4Å; L39-L468 HydrophobicContact CD2-CD1 3.69Å; L39-L468 HydrophobicContact CD2-CG 4.39Å; L39-L468 HydrophobicContact CG-CD1 4.23Å
40Q93.3Very high94.1Very high127 Ų12755.5 Ų55.559%0.59329%0.286SS*.  trans-66.6139.3175.4-71.1179.7-13.100110.2R34 I35 T38 F42R34-Q40 CarbonylContact C-O 3.58Å; R34-Q40 WeakPolarHBondContact CA-O 3.24Å; I35-Q40 PolarHBondContact N-O 3.41Å; T38-Q40 PolarHBondContact O-N 3.08Å; T38-Q40 WeakPolarHBondContact OG1-CB 3.27Å; T38-Q40 PolarHBondContact OG1-N 3.48Å; Q40-F42 PolarHBondContact O-N 3.4Å
41I94.8Very high94Very high83 Ų8351.6 Ų51.643%0.42627%0.269SS..EExtended strand (participates in β ladder)trans-69.7118.4177.4-58.6174.2000108.2F32 I33 R34 I44F32-I41 HydrophobicContact CD1-CD1 4.15Å; I33-I41 CarbonylContact O-C 3.55Å; R34-I41 HydrophobicContact CG-CG1 4.33Å; R34-I41 VanDerWaalsContact NH1-CG1 3.26Å; I41-I44 HydrophobicContact CG2-CD1 4.06Å; I41-I44 HydrophobicContact CG2-CG1 3.62Å
42F94.4Very high93.9Very high99 Ų9953.6 Ų53.643%0.43428%0.279SS..EExtended strand (participates in β ladder)trans-88.3-43.8173.7179.3-103000111.4Y22 I33 I35 Q40 L78Y22-F42 HydrophobicContact CE1-CD1 4.03Å; Y22-F42 HydrophobicContact CE1-CD2 4.33Å; Y22-F42 HydrophobicContact CE1-CE1 4.33Å; Y22-F42 HydrophobicContact CE1-CG 4.03Å; I33-F42 HydrophobicContact CG2-CB 4.47Å; I33-F42 HydrophobicContact CG2-CD1 4.29Å; I33-F42 PolarHBondContact O-N 2.99Å; I35-F42 HydrophobicContact CG1-CB 4.13Å; Q40-F42 PolarHBondContact O-N 3.4Å; F42-L78 HydrophobicContact CD1-CD2 4.48Å; F42-L78 HydrophobicContact CE1-CD2 4.39Å
43Q95Very high93.8Very high56 Ų5653.2 Ų53.226%0.26228%0.279SS..EExtended strand (participates in β ladder)trans-152.2153-178.9-173.656.2-62.600112.4I33 Y45 P81I33-Q43 HydrophobicContact CB-CB 4.18Å; I33-Q43 HydrophobicContact CG1-CB 4.29Å; I33-Q43 PolarHBondContact N-O 3.35Å; I33-Q43 PolarHBondContact O-N 2.97Å; Q43-Y45 HydrophobicContact CB-CE2 4.35Å; Q43-Y45 HydrophobicContact CG-CD1 4.44Å; Q43-Y45 HydrophobicContact CG-CD2 4.29Å; Q43-Y45 HydrophobicContact CG-CE1 3.86Å; Q43-Y45 HydrophobicContact CG-CE2 3.67Å; Q43-Y45 VanDerWaalsContact CG-CZ 3.43Å; Q43-P81 VanDerWaalsContact NE2-CG 3.33Å
44I96.3Very high93.7Very high73 Ų7353.2 Ų53.237%0.37428%0.279SS..EExtended strand (participates in β ladder)trans-128123.4174.6-52.9176.7000109.7V31 F32 I41V31-I44 WeakPolarHBondContact O-CA 3.49Å; F32-I44 HydrophobicContact CD1-CD1 3.91Å; F32-I44 HydrophobicContact CD1-CG1 3.79Å; F32-I44 HydrophobicContact CD1-CG2 4.23Å; F32-I44 HydrophobicContact CE1-CD1 3.82Å; F32-I44 HydrophobicContact CE1-CG1 4.15Å; F32-I44 HydrophobicContact CE1-CG2 4.15Å; I41-I44 HydrophobicContact CG2-CD1 4.06Å; I41-I44 HydrophobicContact CG2-CG1 3.62Å
45Y96.6Very high93.8Very high10 Ų1053.2 Ų53.24%0.03928%0.282CS..EExtended strand (participates in β ladder)trans-107.3145.3173.5-60.1-70.6000111.1K30 V31 I33 Q43 I63 F76 S77 L78 P81K30-Y45 WeakPolarHBondContact CA-O 3.46Å; V31-Y45 PolarHBondContact N-O 2.99Å; V31-Y45 PolarHBondContact O-N 3.44Å; I33-Y45 HydrophobicContact CG1-CD2 4.11Å; I33-Y45 HydrophobicContact CG1-CE2 3.83Å; Q43-Y45 HydrophobicContact CB-CE2 4.35Å; Q43-Y45 HydrophobicContact CG-CD1 4.44Å; Q43-Y45 HydrophobicContact CG-CD2 4.29Å; Q43-Y45 HydrophobicContact CG-CE1 3.86Å; Q43-Y45 HydrophobicContact CG-CE2 3.67Å; Q43-Y45 VanDerWaalsContact CG-CZ 3.43Å; Y45-I63 HydrophobicContact CE2-CD1 4.22Å; Y45-F76 HydrophobicContact CD1-CB 3.76Å; Y45-F76 AromaticContact CD1-CD1 3.4Å; Y45-F76 HydrophobicContact CD1-CD1 3.4Å; Y45-F76 VanDerWaalsContact CD1-CD1 3.4Å; Y45-F76 HydrophobicContact CD1-CE1 4.14Å; Y45-F76 AromaticContact CD1-CG 3.66Å; Y45-F76 HydrophobicContact CD1-CG 3.66Å; Y45-F76 HydrophobicContact CD2-CB 3.97Å; Y45-F76 HydrophobicContact CD2-CD2 4.45Å; Y45-F76 HydrophobicContact CD2-CG 4.11Å; Y45-F76 HydrophobicContact CE1-CB 3.72Å; Y45-F76 HydrophobicContact CE1-CD1 4.05Å; Y45-F76 HydrophobicContact CE1-CG 4.15Å; Y45-F76 HydrophobicContact CE2-CB 3.93Å; Y45-F76 HydrophobicContact CG-CB 3.87Å; Y45-F76 AromaticContact CG-CD1 3.73Å; Y45-F76 HydrophobicContact CG-CD1 3.73Å; Y45-F76 HydrophobicContact CG-CD2 4.11Å; Y45-F76 HydrophobicContact CG-CE1 4.31Å; Y45-F76 AromaticContact CG-CG 3.62Å; Y45-F76 HydrophobicContact CG-CG 3.62Å; Y45-S77 PolarHBondContact OH-O 2.63Å; Y45-L78 HydrophobicContact CE2-CD2 4.21Å; Y45-P81 HydrophobicContact CE1-CB 4.38Å
46S96.1Very high94Very high76 Ų7651.9 Ų51.953%0.53127%0.274SS..EExtended strand (participates in β ladder)trans-110.5118.7175-57.60000110.1
47C95.7Very high94.3Very high10 Ų1051.7 Ų51.77%0.06827%0.272CS..  trans-87162174-58.80000110.9H29 D49 V51 L67H29-C47 WeakPolarHBondContact O-CA 3.37Å; H29-C47 WeakPolarHBondContact O-CB 3.03Å; H29-C47 PolarHBondContact O-N 2.83Å; C47-D49 VanDerWaalsContact C-N 3.29Å; C47-D49 PolarHBondContact O-N 2.98Å; C47-V51 HydrophobicContact CB-CG2 3.85Å; C47-V51 WeakPolarHBondContact SG-CG2 3.13Å; C47-L67 HydrophobicContact CB-CD1 4.47Å; C47-L67 HydrophobicContact CB-CD2 4.37Å
48V94.8Very high94.6Very high87 Ų8749 Ų4953%0.52727%0.265SS..SBendtrans-69.7-27.2-179.3176.10000112.2L67V48-L67 HydrophobicContact CB-CD2 4.23Å
49D94.9Very high94.9Very high40 Ų4048 Ų4821%0.21426%0.258CS..SBendtrans-151.1-176.7178.6-149.4-32.8000110.2H29 C47 V51 L67 R70H29-D49 WeakPolarHBondContact CA-O 3.37Å; C47-D49 VanDerWaalsContact C-N 3.29Å; C47-D49 PolarHBondContact O-N 2.98Å; D49-V51 PolarHBondContact O-N 3.22Å; D49-L67 HydrophobicContact CB-CD2 3.84Å; D49-R70 HydrophobicContact CB-CG 3.96Å; D49-R70 WeakPolarHBondContact OD2-CG 3.04Å; D49-R70 IonicContact OD2-CZ 3.22Å; D49-R70 VanDerWaalsContact OD2-CZ 3.22Å; D49-R70 IonicContact OD2-NE 2.65Å; D49-R70 PolarHBondContact OD2-NE 3.43Å; D49-R70 IonicContact OD2-NH2 2.9Å; D49-R70 PolarHBondContact OD2-NH2 2.87Å
50I94.1Very high95.1Very high85 Ų8547.4 Ų47.444%0.43625%0.254SS..  trans-54.6126.5177.2-59.7170.5000109.8Q28 Q52Q28-I50 WeakPolarHBondContact O-CA 3.35Å; I50-Q52 PolarHBondContact O-NE2 3.5Å; I50-Q52 PolarHBondContact O-OE1 3.41Å
51V94.6Very high95.1Very high2 Ų243.4 Ų43.41%0.01224%0.237CC..  trans-78.3128.7176.2-177.10000109.1L13 Q28 V31 C47 D49 N53 I54L13-V51 WeakPolarHBondContact CD1-O 3.3Å; Q28-V51 PolarHBondContact O-N 3.35Å; V31-V51 HydrophobicContact CG2-CG2 3.92Å; C47-V51 HydrophobicContact CB-CG2 3.85Å; C47-V51 WeakPolarHBondContact SG-CG2 3.13Å; D49-V51 PolarHBondContact O-N 3.22Å; V51-N53 WeakPolarHBondContact CG1-O 3.44Å; V51-I54 HydrophobicContact CG1-CD1 4.28Å; V51-I54 HydrophobicContact CG1-CG1 3.68Å
52Q93.7Very high95.2Very high43 Ų4340.6 Ų40.620%0.20122%0.222CC..  trans-105.3-16.1174.2-66.980.627.500113.7L13 I50 I66 L67 K68 H69L13-Q52 WeakPolarHBondContact CD2-O 3.43Å; I50-Q52 PolarHBondContact O-NE2 3.5Å; I50-Q52 PolarHBondContact O-OE1 3.41Å; Q52-I66 PolarHBondContact N-O 3.21Å; Q52-I66 PolarHBondContact OE1-O 2.93Å; Q52-L67 VanDerWaalsContact OE1-C 3.26Å; Q52-K68 HydrophobicContact CB-CG 4.41Å; Q52-H69 PolarHBondContact NE2-CD2 2.82Å
53N94.1Very high95.3Very high35 Ų3535.9 Ų35.919%0.18720%0.201CC..EExtended strand (participates in β ladder)trans-156.5152.5173.5-154.34.3000111.4V51 T65 I66V51-N53 WeakPolarHBondContact CG1-O 3.44Å; N53-T65 WeakPolarHBondContact O-CA 2.79Å; N53-I66 HydrophobicContact CB-CB 3.97Å; N53-I66 HydrophobicContact CB-CD1 3.96Å; N53-I66 HydrophobicContact CB-CG1 4.12Å; N53-I66 PolarHBondContact N-O 3.49Å; N53-I66 PolarHBondContact O-N 3.47Å
54I96.3Very high95.4Very high0 Ų033.2 Ų33.20%019%0.188CC..EExtended strand (participates in β ladder)trans-131.9133.7178.4-58.7171.7000108.3L13 V15 A24 V31 V51 I63 L64L13-I54 HydrophobicContact CB-CD1 4.46Å; V15-I54 HydrophobicContact CG2-CB 4.48Å; A24-I54 HydrophobicContact CB-CG2 3.78Å; V31-I54 HydrophobicContact CG1-CD1 4Å; V31-I54 HydrophobicContact CG2-CD1 4.05Å; V51-I54 HydrophobicContact CG1-CD1 4.28Å; V51-I54 HydrophobicContact CG1-CG1 3.68Å; I54-I63 HydrophobicContact CG2-CG2 3.6Å; I54-L64 CarbonylContact C-O 3.58Å; I54-L64 WeakPolarHBondContact CA-O 2.96Å
55L96.9Very high95.5Very high41 Ų4129.7 Ų29.722%0.21517%0.171CC..EExtended strand (participates in β ladder)trans-134.9128.8177.8-61.1175.4000110.5L64 I66 A97 W99L55-L64 HydrophobicContact CB-CB 4.39Å; L55-L64 HydrophobicContact CD1-CD2 4.47Å; L55-L64 PolarHBondContact N-O 2.87Å; L55-L64 PolarHBondContact O-N 2.88Å; L55-I66 HydrophobicContact CD1-CD1 4.35Å; L55-A97 WeakPolarHBondContact CD1-O 3.47Å; L55-W99 PolarHBondContact O-NE1 2.96Å
56W96.6Very high95.5Very high19 Ų1929.3 Ų29.37%0.07217%0.169CC..EExtended strand (participates in β ladder)trans-79.2143.7170.6-73.6100.1000111.3V15 Y22 A24 I33 S60 I63 L78 W99V15-W56 PolarHBondContact O-NE1 3.03Å; Y22-W56 HydrophobicContact CG-CH2 4.39Å; A24-W56 HydrophobicContact CB-CZ2 3.62Å; I33-W56 HydrophobicContact CD1-CH2 4.29Å; I33-W56 HydrophobicContact CD1-CZ2 4.18Å; I33-W56 HydrophobicContact CG2-CH2 3.92Å; I33-W56 HydrophobicContact CG2-CZ2 4.22Å; W56-S60 WeakPolarHBondContact CZ3-O 3.48Å; W56-I63 HydrophobicContact CD2-CG1 4.13Å; W56-I63 HydrophobicContact CE3-CD1 4.17Å; W56-I63 HydrophobicContact CE3-CG1 3.61Å; W56-I63 HydrophobicContact CH2-CD1 3.37Å; W56-I63 HydrophobicContact CH2-CG1 3.77Å; W56-I63 HydrophobicContact CZ2-CD1 3.81Å; W56-I63 HydrophobicContact CZ2-CG1 4.27Å; W56-I63 HydrophobicContact CZ3-CD1 3.57Å; W56-I63 HydrophobicContact CZ3-CG1 3.4Å; W56-I63 VanDerWaalsContact CZ3-CG1 3.4Å; W56-L78 HydrophobicContact CH2-CD1 3.76Å; W56-L78 HydrophobicContact CH2-CD2 4.3Å; W56-L78 HydrophobicContact CH2-CG 4.29Å; W56-L78 HydrophobicContact CZ3-CD1 3.55Å; W56-L78 HydrophobicContact CZ3-CD2 4.48Å; W56-L78 HydrophobicContact CZ3-CG 4.02Å; W56-W99 VanDerWaalsContact C-CD1 3.5Å
57S96.4Very high95.4Very high0 Ų025.7 Ų25.70%014%0.144CC..  trans-66.1155.1162.262.10000110.5D59 S60 L61 F62S57-D59 WeakPolarHBondContact CB-OD1 3.22Å; S57-D59 PolarHBondContact O-N 2.81Å; S57-D59 PolarHBondContact OG-OD1 2.86Å; S57-S60 WeakPolarHBondContact O-CA 3.36Å; S57-S60 PolarHBondContact O-N 3.41Å; S57-L61 PolarHBondContact OG-N 2.91Å; S57-F62 PolarHBondContact N-O 3.06Å; S57-F62 PolarHBondContact OG-N 3.35Å; S57-F62 PolarHBondContact OG-O 2.86Å
58A93.2Very high95.3Very high56 Ų5629.4 Ų29.446%0.46316%0.159SC..THydrogen-bonded Turntrans-64.7-28.6-176.200000113S18 S60 S103S18-A58 WeakPolarHBondContact CB-O 3.44Å; A58-S60 VanDerWaalsContact C-N 3.26Å; A58-S60 PolarHBondContact O-N 3.13Å; A58-S103 WeakPolarHBondContact CB-OG 3.2Å; A58-S103 PolarHBondContact N-OG 2.8Å
59D93.8Very high95.1Very high51 Ų5133.2 Ų33.227%0.27317%0.171SC..THydrogen-bonded Turntrans-79.5-2.7171.567.1-2.3000114.2S57 L61 S103 R104S57-D59 WeakPolarHBondContact CB-OD1 3.22Å; S57-D59 PolarHBondContact O-N 2.81Å; S57-D59 PolarHBondContact OG-OD1 2.86Å; D59-L61 HydrophobicContact CB-CG 4.37Å; D59-L61 PolarHBondContact O-N 2.93Å; D59-L61 PolarHBondContact OD1-N 2.73Å; D59-L61 VanDerWaalsContact OD1-N 3.15Å; D59-S103 VanDerWaalsContact CG-CB 3.49Å; D59-S103 PolarHBondContact N-OG 2.87Å; D59-S103 VanDerWaalsContact N-OG 3.07Å; D59-S103 WeakPolarHBondContact OD1-CB 3.09Å; D59-R104 IonicContact OD2-CZ 3.16Å; D59-R104 IonicContact OD2-NH1 3.57Å; D59-R104 PolarHBondContact OD2-NH1 2.84Å; D59-R104 IonicContact OD2-NH2 2.7Å; D59-R104 PolarHBondContact OD2-NH2 2.87Å
60S94.6Very high95.1Very high2 Ų238.6 Ų38.61%0.01419%0.188CC..SBendtrans63.516.4-179.1-50.60000115.4S18 N19 W56 S57 A58 L78S18-S60 PolarHBondContact N-OG 2.59Å; S18-S60 VanDerWaalsContact N-OG 3.14Å; N19-S60 PolarHBondContact N-OG 2.74Å; N19-S60 VanDerWaalsContact N-OG 3.08Å; W56-S60 WeakPolarHBondContact CZ3-O 3.48Å; S57-S60 WeakPolarHBondContact O-CA 3.36Å; S57-S60 PolarHBondContact O-N 3.41Å; A58-S60 VanDerWaalsContact C-N 3.26Å; A58-S60 PolarHBondContact O-N 3.13Å; S60-L78 WeakPolarHBondContact O-CD1 3.37Å
61L95.1Very high95.1Very high44 Ų4434.7 Ų34.723%0.2317%0.168CC..SBendtrans-94.3-24.9-178.8-61.5-178.8000113.9S57 D59 L78 E79S57-L61 PolarHBondContact OG-N 2.91Å; D59-L61 HydrophobicContact CB-CG 4.37Å; D59-L61 PolarHBondContact O-N 2.93Å; D59-L61 PolarHBondContact OD1-N 2.73Å; D59-L61 VanDerWaalsContact OD1-N 3.15Å; L61-L78 PolarHBondContact O-N 2.83Å; L61-E79 HydrophobicContact CD2-CG 4.07Å
62F96.4Very high95.3Very high23 Ų2335 Ų3510%0.10117%0.17CC..EExtended strand (participates in β ladder)trans-120.6149.2-176.8-61-86.1000111.7S57 I75 F76 W83 W99 I121S57-F62 PolarHBondContact N-O 3.06Å; S57-F62 PolarHBondContact OG-N 3.35Å; S57-F62 PolarHBondContact OG-O 2.86Å; F62-I75 HydrophobicContact CB-CG2 4.12Å; F62-I75 HydrophobicContact CD1-CG2 4.2Å; F62-F76 WeakPolarHBondContact CA-O 3.47Å; F62-W83 AromaticContact CD1-CZ3 3.93Å; F62-W83 HydrophobicContact CD1-CZ3 3.93Å; F62-W83 HydrophobicContact CE1-CE3 4.32Å; F62-W83 HydrophobicContact CE1-CH2 4.32Å; F62-W83 AromaticContact CE1-CZ3 3.89Å; F62-W83 HydrophobicContact CE1-CZ3 3.89Å; F62-W99 HydrophobicContact CB-CH2 3.64Å; F62-W99 HydrophobicContact CB-CZ2 3.65Å; F62-W99 HydrophobicContact CG-CH2 4.28Å; F62-I121 HydrophobicContact CD1-CD1 4.04Å; F62-I121 HydrophobicContact CD2-CD1 4.12Å; F62-I121 HydrophobicContact CE1-CD1 3.92Å; F62-I121 HydrophobicContact CE2-CD1 4.03Å; F62-I121 HydrophobicContact CG-CD1 4.13Å; F62-I121 HydrophobicContact CZ-CD1 3.92Å
63I96.5Very high95.4Very high0 Ų033 Ų330%016%0.161CC..EExtended strand (participates in β ladder)trans-125.8119179.5-55-178000108.1A24 I33 Y45 I54 W56 T65 I75 F76 L78A24-I63 HydrophobicContact CB-CD1 4.48Å; I33-I63 HydrophobicContact CD1-CD1 3.08Å; I33-I63 HydrophobicContact CG1-CD1 3.69Å; Y45-I63 HydrophobicContact CE2-CD1 4.22Å; I54-I63 HydrophobicContact CG2-CG2 3.6Å; W56-I63 HydrophobicContact CD2-CG1 4.13Å; W56-I63 HydrophobicContact CE3-CD1 4.17Å; W56-I63 HydrophobicContact CE3-CG1 3.61Å; W56-I63 HydrophobicContact CH2-CD1 3.37Å; W56-I63 HydrophobicContact CH2-CG1 3.77Å; W56-I63 HydrophobicContact CZ2-CD1 3.81Å; W56-I63 HydrophobicContact CZ2-CG1 4.27Å; W56-I63 HydrophobicContact CZ3-CD1 3.57Å; W56-I63 HydrophobicContact CZ3-CG1 3.4Å; W56-I63 VanDerWaalsContact CZ3-CG1 3.4Å; I63-T65 HydrophobicContact CG2-CG2 4.21Å; I63-I75 CarbonylContact O-C 3.55Å; I63-I75 WeakPolarHBondContact O-CA 3.49Å; I63-F76 PolarHBondContact N-O 3.36Å; I63-F76 PolarHBondContact O-N 2.88Å; I63-L78 HydrophobicContact CD1-CD2 4.2Å
64L97.1Very high95.6Very high0 Ų032 Ų320%016%0.155CC..EExtended strand (participates in β ladder)trans-96.9124.2174.3-173.4159.2000108.9I54 L55 I66 V73 I75 A97 W99 F106I54-L64 CarbonylContact C-O 3.58Å; I54-L64 WeakPolarHBondContact CA-O 2.96Å; L55-L64 HydrophobicContact CB-CB 4.39Å; L55-L64 HydrophobicContact CD1-CD2 4.47Å; L55-L64 PolarHBondContact N-O 2.87Å; L55-L64 PolarHBondContact O-N 2.88Å; L64-I66 HydrophobicContact CD2-CD1 4.02Å; L64-I66 HydrophobicContact CD2-CG1 3.45Å; L64-I66 VanDerWaalsContact CD2-CG1 3.45Å; L64-V73 HydrophobicContact CD1-CG1 4.03Å; L64-V73 HydrophobicContact CD2-CG1 3.72Å; L64-V73 HydrophobicContact CG-CG1 3.54Å; L64-I75 HydrophobicContact CB-CG1 4.28Å; L64-I75 HydrophobicContact CD1-CD1 4.38Å; L64-I75 HydrophobicContact CG-CG1 4.15Å; L64-A97 HydrophobicContact CD1-CB 4.42Å; L64-A97 HydrophobicContact CD2-CB 3.97Å; L64-W99 HydrophobicContact CB-CZ2 3.71Å; L64-W99 VanDerWaalsContact CB-NE1 3.27Å; L64-W99 HydrophobicContact CD1-CD2 4.42Å; L64-W99 HydrophobicContact CD1-CZ2 4.37Å; L64-F106 HydrophobicContact CD1-CB 3.68Å; L64-F106 HydrophobicContact CD1-CD2 3.78Å; L64-F106 HydrophobicContact CD1-CG 3.84Å
65T97.2Very high95.6Very high0 Ų032.1 Ų32.10%016%0.156CC..EExtended strand (participates in β ladder)trans-112.5135.3176.665.40000109.4V31 N53 I63 V73 Q74 F76V31-T65 HydrophobicContact CG2-CG2 3.87Å; N53-T65 WeakPolarHBondContact O-CA 2.79Å; I63-T65 HydrophobicContact CG2-CG2 4.21Å; T65-V73 WeakPolarHBondContact O-CA 3.38Å; T65-Q74 PolarHBondContact N-O 3.46Å; T65-Q74 PolarHBondContact O-N 2.86Å; T65-Q74 WeakPolarHBondContact OG1-CB 3.5Å; T65-Q74 PolarHBondContact OG1-O 2.95Å; T65-F76 HydrophobicContact CG2-CD2 4.12Å; T65-F76 HydrophobicContact CG2-CE2 3.94Å
66I96.6Very high95.6Very high1 Ų130.4 Ų30.41%0.00515%0.147CC..EExtended strand (participates in β ladder)trans-110.5119.8-175.8-53.2-175.6000109Q52 N53 L55 L64 K68 L94 A97Q52-I66 PolarHBondContact N-O 3.21Å; Q52-I66 PolarHBondContact OE1-O 2.93Å; N53-I66 HydrophobicContact CB-CB 3.97Å; N53-I66 HydrophobicContact CB-CD1 3.96Å; N53-I66 HydrophobicContact CB-CG1 4.12Å; N53-I66 PolarHBondContact N-O 3.49Å; N53-I66 PolarHBondContact O-N 3.47Å; L55-I66 HydrophobicContact CD1-CD1 4.35Å; L64-I66 HydrophobicContact CD2-CD1 4.02Å; L64-I66 HydrophobicContact CD2-CG1 3.45Å; L64-I66 VanDerWaalsContact CD2-CG1 3.45Å; I66-K68 HydrophobicContact CG2-CG 3.54Å; I66-L94 HydrophobicContact CG2-CD2 3.69Å; I66-L94 HydrophobicContact CG2-CG 4.39Å; I66-A97 HydrophobicContact CD1-CB 3.75Å; I66-A97 HydrophobicContact CG1-CB 4.16Å
67L95.8Very high95.6Very high1 Ų129.8 Ų29.81%0.00515%0.145CC..EExtended strand (participates in β ladder)trans-108.971.8177.5-68.171.6000108.8C47 V48 D49 Q52 H69 R70 G71 I72 Q74C47-L67 HydrophobicContact CB-CD1 4.47Å; C47-L67 HydrophobicContact CB-CD2 4.37Å; V48-L67 HydrophobicContact CB-CD2 4.23Å; D49-L67 HydrophobicContact CB-CD2 3.84Å; Q52-L67 VanDerWaalsContact OE1-C 3.26Å; L67-H69 PolarHBondContact O-N 2.84Å; L67-R70 HydrophobicContact CB-CB 4.36Å; L67-R70 PolarHBondContact O-N 3.43Å; L67-G71 PolarHBondContact O-N 3.5Å; L67-G71 VanDerWaalsContact O-N 3.14Å; L67-I72 WeakPolarHBondContact CA-O 3.45Å; L67-I72 HydrophobicContact CB-CB 4.19Å; L67-I72 WeakPolarHBondContact CB-O 3.27Å; L67-I72 HydrophobicContact CD2-CG2 4.45Å; L67-I72 PolarHBondContact N-O 2.83Å; L67-I72 PolarHBondContact O-N 3.18Å; L67-Q74 HydrophobicContact CD1-CG 4.45Å
68K92.1Very high95.5Very high88 Ų8830.7 Ų30.738%0.38315%0.15SC..G310 helixtrans-56.7-45.4-168.8-66.2-165-176.9-158.90113.4Q52 I66 R70 G71 L95Q52-K68 HydrophobicContact CB-CG 4.41Å; I66-K68 HydrophobicContact CG2-CG 3.54Å; K68-R70 PolarHBondContact O-N 3.15Å; K68-R70 VanDerWaalsContact O-N 3.11Å; K68-G71 PolarHBondContact O-N 3.18Å; K68-L95 VanDerWaalsContact CE-O 3.29Å; K68-L95 WeakPolarHBondContact CE-O 3.42Å; K68-L95 PolarHBondContact NZ-O 2.89Å
69H92Very high95.5Very high167 Ų16735 Ų3577%0.77316%0.161SC*.G310 helixtrans-64.3-17.6-179.1-64.5-54.1000113.7Q52 L67Q52-H69 PolarHBondContact NE2-CD2 2.82Å; L67-H69 PolarHBondContact O-N 2.84Å
70R94Very high95.5Very high152 Ų15236.5 Ų36.557%0.57417%0.168SC*.G310 helixtrans-103.3-7.2176-68.1-68.3-173.6165.25.7113.7D49 L67 K68 I72D49-R70 HydrophobicContact CB-CG 3.96Å; D49-R70 WeakPolarHBondContact OD2-CG 3.04Å; D49-R70 IonicContact OD2-CZ 3.22Å; D49-R70 VanDerWaalsContact OD2-CZ 3.22Å; D49-R70 IonicContact OD2-NE 2.65Å; D49-R70 PolarHBondContact OD2-NE 3.43Å; D49-R70 IonicContact OD2-NH2 2.9Å; D49-R70 PolarHBondContact OD2-NH2 2.87Å; L67-R70 HydrophobicContact CB-CB 4.36Å; L67-R70 PolarHBondContact O-N 3.43Å; K68-R70 PolarHBondContact O-N 3.15Å; K68-R70 VanDerWaalsContact O-N 3.11Å; R70-I72 HydrophobicContact CB-CB 4.29Å; R70-I72 HydrophobicContact CB-CD1 3.94Å; R70-I72 HydrophobicContact CB-CG1 4.2Å; R70-I72 PolarHBondContact O-N 2.83Å
71G95Very high95.4Very high3 Ų338.6 Ų38.63%0.03118%0.182CC..THydrogen-bonded Turntrans69.520.6-172.800000114L67 K68 E89L67-G71 PolarHBondContact O-N 3.5Å; L67-G71 VanDerWaalsContact O-N 3.14Å; K68-G71 PolarHBondContact O-N 3.18Å; G71-E89 PolarHBondContact O-N 3.44Å
72I97.1Very high95.3Very high9 Ų943.8 Ų43.85%0.04621%0.21CC..EExtended strand (participates in β ladder)trans-113.9141.6-169.8-71166.4000111.7L67 R70 Q74 K86 V87 D88 L94L67-I72 WeakPolarHBondContact CA-O 3.45Å; L67-I72 HydrophobicContact CB-CB 4.19Å; L67-I72 WeakPolarHBondContact CB-O 3.27Å; L67-I72 HydrophobicContact CD2-CG2 4.45Å; L67-I72 PolarHBondContact N-O 2.83Å; L67-I72 PolarHBondContact O-N 3.18Å; R70-I72 HydrophobicContact CB-CB 4.29Å; R70-I72 HydrophobicContact CB-CD1 3.94Å; R70-I72 HydrophobicContact CB-CG1 4.2Å; R70-I72 PolarHBondContact O-N 2.83Å; I72-Q74 HydrophobicContact CG2-CG 3.94Å; I72-K86 HydrophobicContact CG2-CD 4.49Å; I72-K86 HydrophobicContact CG2-CG 3.95Å; I72-V87 CarbonylContact C-O 3.56Å; I72-V87 VanDerWaalsContact CA-O 3.31Å; I72-V87 WeakPolarHBondContact CA-O 3.45Å; I72-D88 HydrophobicContact CG1-CB 4.11Å; I72-L94 WeakPolarHBondContact O-CD2 3.46Å
73V97.2Very high95.2Very high2 Ų246.6 Ų46.61%0.01222%0.22CC..EExtended strand (participates in β ladder)trans-112.7135162.9176.10000109L64 T65 I75 K86 V87 L94 A97 F106 T108L64-V73 HydrophobicContact CD1-CG1 4.03Å; L64-V73 HydrophobicContact CD2-CG1 3.72Å; L64-V73 HydrophobicContact CG-CG1 3.54Å; T65-V73 WeakPolarHBondContact O-CA 3.38Å; V73-I75 HydrophobicContact CG1-CG1 4.19Å; V73-K86 WeakPolarHBondContact O-CA 3.45Å; V73-V87 PolarHBondContact N-O 3.03Å; V73-V87 PolarHBondContact O-N 2.93Å; V73-L94 HydrophobicContact CG2-CD1 4.27Å; V73-L94 HydrophobicContact CG2-CD2 3.52Å; V73-A97 HydrophobicContact CG2-CB 3.89Å; V73-F106 HydrophobicContact CG1-CE2 4.13Å; V73-T108 HydrophobicContact CG2-CG2 3.95Å
74Q97.1Very high95Very high14 Ų1450.4 Ų50.47%0.06524%0.244CC..EExtended strand (participates in β ladder)trans-121.3135.3169.1-62.6-177.5-93.500110.9T65 L67 I72 F76 C85 K86T65-Q74 PolarHBondContact N-O 3.46Å; T65-Q74 PolarHBondContact O-N 2.86Å; T65-Q74 WeakPolarHBondContact OG1-CB 3.5Å; T65-Q74 PolarHBondContact OG1-O 2.95Å; L67-Q74 HydrophobicContact CD1-CG 4.45Å; I72-Q74 HydrophobicContact CG2-CG 3.94Å; Q74-F76 HydrophobicContact CB-CE2 4.03Å; Q74-F76 HydrophobicContact CB-CZ 4.12Å; Q74-C85 CarbonylContact C-O 3.59Å; Q74-C85 VanDerWaalsContact CA-O 3.28Å; Q74-C85 WeakPolarHBondContact CA-O 3.39Å; Q74-K86 HydrophobicContact CG-CB 4.44Å; Q74-K86 HydrophobicContact CG-CG 4.23Å
75I97.3Very high94.9Very high1 Ų151.8 Ų51.81%0.00525%0.253CS..EExtended strand (participates in β ladder)trans-117.1134.7178.6-53.6174.4000109.3F62 I63 L64 V73 W83 T84 C85 W99 F106 I121F62-I75 HydrophobicContact CB-CG2 4.12Å; F62-I75 HydrophobicContact CD1-CG2 4.2Å; I63-I75 CarbonylContact O-C 3.55Å; I63-I75 WeakPolarHBondContact O-CA 3.49Å; L64-I75 HydrophobicContact CB-CG1 4.28Å; L64-I75 HydrophobicContact CD1-CD1 4.38Å; L64-I75 HydrophobicContact CG-CG1 4.15Å; V73-I75 HydrophobicContact CG1-CG1 4.19Å; I75-W83 HydrophobicContact CB-CZ3 4.36Å; I75-W83 HydrophobicContact CG2-CH2 4.31Å; I75-W83 HydrophobicContact CG2-CZ3 3.96Å; I75-T84 WeakPolarHBondContact O-CA 3.25Å; I75-C85 HydrophobicContact CB-CB 4.16Å; I75-C85 PolarHBondContact N-O 2.78Å; I75-C85 PolarHBondContact O-N 2.83Å; I75-W99 HydrophobicContact CD1-CH2 3.98Å; I75-W99 HydrophobicContact CD1-CZ2 4.35Å; I75-W99 HydrophobicContact CG2-CH2 3.84Å; I75-W99 HydrophobicContact CG2-CZ2 3.93Å; I75-F106 HydrophobicContact CD1-CD1 3.39Å; I75-F106 HydrophobicContact CD1-CD2 4.35Å; I75-F106 HydrophobicContact CD1-CE1 3.2Å; I75-F106 HydrophobicContact CD1-CE2 4.2Å; I75-F106 HydrophobicContact CD1-CG 3.96Å; I75-F106 HydrophobicContact CD1-CZ 3.63Å; I75-I121 HydrophobicContact CD1-CG2 3.88Å
76F96.9Very high94.8Very high6 Ų657.1 Ų57.13%0.02628%0.276CS..EExtended strand (participates in β ladder)trans-118.9145.5176.7-57.1-80.4000110Y45 F62 I63 T65 Q74 T84Y45-F76 HydrophobicContact CD1-CB 3.76Å; Y45-F76 AromaticContact CD1-CD1 3.4Å; Y45-F76 HydrophobicContact CD1-CD1 3.4Å; Y45-F76 VanDerWaalsContact CD1-CD1 3.4Å; Y45-F76 HydrophobicContact CD1-CE1 4.14Å; Y45-F76 AromaticContact CD1-CG 3.66Å; Y45-F76 HydrophobicContact CD1-CG 3.66Å; Y45-F76 HydrophobicContact CD2-CB 3.97Å; Y45-F76 HydrophobicContact CD2-CD2 4.45Å; Y45-F76 HydrophobicContact CD2-CG 4.11Å; Y45-F76 HydrophobicContact CE1-CB 3.72Å; Y45-F76 HydrophobicContact CE1-CD1 4.05Å; Y45-F76 HydrophobicContact CE1-CG 4.15Å; Y45-F76 HydrophobicContact CE2-CB 3.93Å; Y45-F76 HydrophobicContact CG-CB 3.87Å; Y45-F76 AromaticContact CG-CD1 3.73Å; Y45-F76 HydrophobicContact CG-CD1 3.73Å; Y45-F76 HydrophobicContact CG-CD2 4.11Å; Y45-F76 HydrophobicContact CG-CE1 4.31Å; Y45-F76 AromaticContact CG-CG 3.62Å; Y45-F76 HydrophobicContact CG-CG 3.62Å; F62-F76 WeakPolarHBondContact CA-O 3.47Å; I63-F76 PolarHBondContact N-O 3.36Å; I63-F76 PolarHBondContact O-N 2.88Å; T65-F76 HydrophobicContact CG2-CD2 4.12Å; T65-F76 HydrophobicContact CG2-CE2 3.94Å; Q74-F76 HydrophobicContact CB-CE2 4.03Å; Q74-F76 HydrophobicContact CB-CZ 4.12Å; F76-T84 HydrophobicContact CD1-CG2 3.74Å; F76-T84 HydrophobicContact CE1-CG2 3.78Å
77S95.7Very high94.8Very high6 Ų657.7 Ų57.74%0.04228%0.279CS..EExtended strand (participates in β ladder)trans-103134.3173.5177.70000110.4Y45 E79 N80Y45-S77 PolarHBondContact OH-O 2.63Å; S77-E79 PolarHBondContact OG-N 2.9Å; S77-N80 WeakPolarHBondContact CB-O 3.39Å; S77-N80 CarbonylContact O-C 3.56Å; S77-N80 PolarHBondContact OG-N 2.87Å
78L94.5Very high94.7Very high19 Ų1961.8 Ų61.810%0.09930%0.302CS..SBendtrans-72.4-34.3171.5-71.9-171.4000112.6Y22 I33 F42 Y45 W56 S60 L61 I63Y22-L78 HydrophobicContact CD2-CD1 4.02Å; Y22-L78 HydrophobicContact CE2-CD1 4.04Å; Y22-L78 HydrophobicContact CG-CD1 4.49Å; I33-L78 HydrophobicContact CG1-CD2 4.15Å; I33-L78 HydrophobicContact CG2-CD2 4.08Å; F42-L78 HydrophobicContact CD1-CD2 4.48Å; F42-L78 HydrophobicContact CE1-CD2 4.39Å; Y45-L78 HydrophobicContact CE2-CD2 4.21Å; W56-L78 HydrophobicContact CH2-CD1 3.76Å; W56-L78 HydrophobicContact CH2-CD2 4.3Å; W56-L78 HydrophobicContact CH2-CG 4.29Å; W56-L78 HydrophobicContact CZ3-CD1 3.55Å; W56-L78 HydrophobicContact CZ3-CD2 4.48Å; W56-L78 HydrophobicContact CZ3-CG 4.02Å; S60-L78 WeakPolarHBondContact O-CD1 3.37Å; L61-L78 PolarHBondContact O-N 2.83Å; I63-L78 HydrophobicContact CD1-CD2 4.2Å
79E93.1Very high94.8Very high147 Ų14758.1 Ų58.169%0.68729%0.286SS*.SBendtrans-75.3-37.2-179.6-68.6-174.6159.500112L61 S77L61-E79 HydrophobicContact CD2-CG 4.07Å; S77-E79 PolarHBondContact OG-N 2.9Å
80N93.7Very high94.8Very high81 Ų8152.1 Ų52.143%0.43327%0.269SS..  trans-124.886.6176.7-172.8-8.4000110.3S77 D82 W83S77-N80 WeakPolarHBondContact CB-O 3.39Å; S77-N80 CarbonylContact O-C 3.56Å; S77-N80 PolarHBondContact OG-N 2.87Å; N80-D82 PolarHBondContact O-N 3.11Å; N80-D82 PolarHBondContact OD1-N 3.48Å; N80-W83 HydrophobicContact CB-CB 4.1Å; N80-W83 WeakPolarHBondContact O-CB 3.3Å; N80-W83 PolarHBondContact O-N 2.88Å; N80-W83 PolarHBondContact OD1-N 3.05Å
81P92.8Very high94.6Very high47 Ų4751.5 Ų51.531%0.30529%0.288SS..THydrogen-bonded Turntrans-60.8-24.9-176.9-27.736.9000115.7Q43 Y45 W83Q43-P81 VanDerWaalsContact NE2-CG 3.33Å; Y45-P81 HydrophobicContact CE1-CB 4.38Å; P81-W83 VanDerWaalsContact C-N 3.29Å
82D92.8Very high94.4Very high153 Ų15352.6 Ų52.682%0.81830%0.297SS*.THydrogen-bonded Turntrans-77.2-20.8178.4-62.7-33.5000111.6N80N80-D82 PolarHBondContact O-N 3.11Å; N80-D82 PolarHBondContact OD1-N 3.48Å
83W94.3Very high94.3Very high81 Ų8152.8 Ų52.831%0.30730%0.301SS..  trans-76.5127.4175.1-177.291.3000110.9F62 I75 N80 P81 C85 I121F62-W83 AromaticContact CD1-CZ3 3.93Å; F62-W83 HydrophobicContact CD1-CZ3 3.93Å; F62-W83 HydrophobicContact CE1-CE3 4.32Å; F62-W83 HydrophobicContact CE1-CH2 4.32Å; F62-W83 AromaticContact CE1-CZ3 3.89Å; F62-W83 HydrophobicContact CE1-CZ3 3.89Å; I75-W83 HydrophobicContact CB-CZ3 4.36Å; I75-W83 HydrophobicContact CG2-CH2 4.31Å; I75-W83 HydrophobicContact CG2-CZ3 3.96Å; N80-W83 HydrophobicContact CB-CB 4.1Å; N80-W83 WeakPolarHBondContact O-CB 3.3Å; N80-W83 PolarHBondContact O-N 2.88Å; N80-W83 PolarHBondContact OD1-N 3.05Å; P81-W83 VanDerWaalsContact C-N 3.29Å; W83-C85 HydrophobicContact CH2-CB 3.44Å; W83-C85 VanDerWaalsContact CH2-CB 3.44Å; W83-C85 HydrophobicContact CZ2-CB 3.71Å; W83-C85 HydrophobicContact CZ3-CB 4.1Å; W83-I121 HydrophobicContact CH2-CB 4.13Å; W83-I121 HydrophobicContact CH2-CG2 4.33Å; W83-I121 HydrophobicContact CZ2-CB 4.34Å
84T93.2Very high94.3Very high81 Ų8152.8 Ų52.850%0.49730%0.301SS..EExtended strand (participates in β ladder)trans-134.9144.2173.564.60000110I75 F76I75-T84 WeakPolarHBondContact O-CA 3.25Å; F76-T84 HydrophobicContact CD1-CG2 3.74Å; F76-T84 HydrophobicContact CE1-CG2 3.78Å
85C94.3Very high94.1Very high29 Ų2954.6 Ų54.620%0.19631%0.311CS..EExtended strand (participates in β ladder)trans-119132.9170.2171.30000108.5Q74 I75 W83Q74-C85 CarbonylContact C-O 3.59Å; Q74-C85 VanDerWaalsContact CA-O 3.28Å; Q74-C85 WeakPolarHBondContact CA-O 3.39Å; I75-C85 HydrophobicContact CB-CB 4.16Å; I75-C85 PolarHBondContact N-O 2.78Å; I75-C85 PolarHBondContact O-N 2.83Å; W83-C85 HydrophobicContact CH2-CB 3.44Å; W83-C85 VanDerWaalsContact CH2-CB 3.44Å; W83-C85 HydrophobicContact CZ2-CB 3.71Å; W83-C85 HydrophobicContact CZ3-CB 4.1Å
86K95.4Very high94Very high111 Ų11156.5 Ų56.548%0.48332%0.324SS..EExtended strand (participates in β ladder)trans-125.5125.8176.8-180-172.7171.7-172.70108.8I72 V73 Q74I72-K86 HydrophobicContact CG2-CD 4.49Å; I72-K86 HydrophobicContact CG2-CG 3.95Å; V73-K86 WeakPolarHBondContact O-CA 3.45Å; Q74-K86 HydrophobicContact CG-CB 4.44Å; Q74-K86 HydrophobicContact CG-CG 4.23Å
87V95.4Very high94Very high13 Ų1356.3 Ų56.38%0.07932%0.324CS..EExtended strand (participates in β ladder)trans-116.8131.3172.3170.90000109I72 V73 F106 W119I72-V87 CarbonylContact C-O 3.56Å; I72-V87 VanDerWaalsContact CA-O 3.31Å; I72-V87 WeakPolarHBondContact CA-O 3.45Å; V73-V87 PolarHBondContact N-O 3.03Å; V73-V87 PolarHBondContact O-N 2.93Å; V87-F106 HydrophobicContact CB-CZ 4.42Å; V87-F106 HydrophobicContact CG2-CE2 4.35Å; V87-F106 HydrophobicContact CG2-CZ 3.74Å; V87-W119 HydrophobicContact CG1-CD2 4Å; V87-W119 VanDerWaalsContact CG1-CE2 3.49Å; V87-W119 HydrophobicContact CG1-CE3 4.32Å; V87-W119 HydrophobicContact CG1-CH2 3.74Å; V87-W119 HydrophobicContact CG1-CZ2 3.35Å; V87-W119 HydrophobicContact CG1-CZ3 4.2Å; V87-W119 HydrophobicContact CG2-CD2 4.03Å; V87-W119 HydrophobicContact CG2-CE3 3.97Å; V87-W119 HydrophobicContact CG2-CZ3 4.29Å
88D95.3Very high94Very high88 Ų8858.7 Ų58.747%0.47134%0.335SS..EExtended strand (participates in β ladder)trans-117.9114.1178.5-167.2-22.5000108.5I72 G90I72-D88 HydrophobicContact CG1-CB 4.11Å; D88-G90 PolarHBondContact O-N 3.07Å; D88-G90 WeakPolarHBondContact OD1-CA 3.36Å; D88-G90 PolarHBondContact OD1-N 2.82Å
89E93.8Very high94.1Very high10 Ų1059.1 Ų59.15%0.04734%0.336CS..  trans-76.4-3.5175.7-73-67.816200112.4G71 A92 G93 L94 T108 T110 R115 W119G71-E89 PolarHBondContact O-N 3.44Å; E89-A92 WeakPolarHBondContact O-CB 3.36Å; E89-A92 PolarHBondContact O-N 2.97Å; E89-G93 WeakPolarHBondContact CB-O 3.27Å; E89-L94 HydrophobicContact CG-CD1 4.22Å; E89-T108 WeakPolarHBondContact OE1-CB 3.48Å; E89-T108 PolarHBondContact OE1-OG1 3.05Å; E89-T110 HydrophobicContact CG-CG2 4.41Å; E89-T110 WeakPolarHBondContact OE2-CG2 3.44Å; E89-R115 IonicContact OE2-CZ 3.51Å; E89-R115 IonicContact OE2-NE 3.45Å; E89-R115 PolarHBondContact OE2-NE 3.48Å; E89-R115 IonicContact OE2-NH2 2.74Å; E89-R115 PolarHBondContact OE2-NH2 2.96Å; E89-W119 WeakPolarHBondContact OE1-CZ2 3.41Å
90G91.5Very high94.3Very high42 Ų4252.1 Ų52.143%0.43330%0.303SS..G310 helixtrans60-139.1177.200000112.2D88 A92 G93D88-G90 PolarHBondContact O-N 3.07Å; D88-G90 WeakPolarHBondContact OD1-CA 3.36Å; D88-G90 PolarHBondContact OD1-N 2.82Å; G90-A92 PolarHBondContact O-N 2.99Å; G90-A92 VanDerWaalsContact O-N 3.16Å; G90-G93 PolarHBondContact O-N 3.15Å
91S90.3Very high94.3Very high139 Ų13950.7 Ų50.797%0.97230%0.298SS*.G310 helixtrans-69.1-9.7-177.459.90000114.6G93S91-G93 PolarHBondContact O-N 3.07Å
92A91.3Very high94.3Very high26 Ų2651.5 Ų51.522%0.21530%0.3CS..G310 helixtrans-73.7-17.6175.400000112.6E89 G90 T110 D111E89-A92 WeakPolarHBondContact O-CB 3.36Å; E89-A92 PolarHBondContact O-N 2.97Å; G90-A92 PolarHBondContact O-N 2.99Å; G90-A92 VanDerWaalsContact O-N 3.16Å; A92-T110 HydrophobicContact CB-CG2 3.9Å; A92-D111 PolarHBondContact O-N 2.97Å
93G94.2Very high94.4Very high12 Ų1244.4 Ų44.412%0.12426%0.262CS..  trans70.2172.6-177.500000113.3E89 G90 S91 T110 D111E89-G93 WeakPolarHBondContact CB-O 3.27Å; G90-G93 PolarHBondContact O-N 3.15Å; S91-G93 PolarHBondContact O-N 3.07Å; G93-T110 WeakPolarHBondContact O-CA 3.28Å; G93-D111 WeakPolarHBondContact CA-OD2 3.28Å
94L96.3Very high94.4Very high3 Ų344.4 Ų44.42%0.01626%0.262CS..  trans-132.1109.4-176.3-179.968.3000110.4I66 I72 V73 E89 S96 T108I66-L94 HydrophobicContact CG2-CD2 3.69Å; I66-L94 HydrophobicContact CG2-CG 4.39Å; I72-L94 WeakPolarHBondContact O-CD2 3.46Å; V73-L94 HydrophobicContact CG2-CD1 4.27Å; V73-L94 HydrophobicContact CG2-CD2 3.52Å; E89-L94 HydrophobicContact CG-CD1 4.22Å; L94-S96 WeakPolarHBondContact CD1-O 3.2Å; L94-T108 HydrophobicContact CD1-CG2 4.04Å
95L94.7Very high94.5Very high52 Ų5241.7 Ų41.727%0.27224%0.244SC..  trans-80.8-48.8178.3-177.663.9000111.3K68 T109 T110 D111 Y113K68-L95 VanDerWaalsContact CE-O 3.29Å; K68-L95 WeakPolarHBondContact CE-O 3.42Å; K68-L95 PolarHBondContact NZ-O 2.89Å; L95-T109 WeakPolarHBondContact CB-O 3.32Å; L95-T109 HydrophobicContact CD2-CG2 4.21Å; L95-T109 PolarHBondContact N-O 2.86Å; L95-T110 WeakPolarHBondContact CB-O 3.47Å; L95-D111 PolarHBondContact N-OD1 3.03Å; L95-Y113 HydrophobicContact CD2-CD1 4.17Å; L95-Y113 HydrophobicContact CD2-CD2 3.96Å; L95-Y113 HydrophobicContact CD2-CE1 3.79Å; L95-Y113 HydrophobicContact CD2-CE2 3.56Å; L95-Y113 HydrophobicContact CD2-CG 4.26Å; L95-Y113 VanDerWaalsContact CD2-CZ 3.47Å
96S94.7Very high94.6Very high40 Ų4040.4 Ų40.428%0.2824%0.235SC..EExtended strand (participates in β ladder)trans-157.5161.8-177.664.90000111.5L94 T109L94-S96 WeakPolarHBondContact CD1-O 3.2Å; S96-T109 PolarHBondContact N-O 3.22Å; S96-T109 PolarHBondContact O-N 2.78Å; S96-T109 WeakPolarHBondContact OG-CB 3.44Å; S96-T109 PolarHBondContact OG-OG1 3.44Å
97A96.5Very high94.7Very high3 Ų335.1 Ų35.13%0.02521%0.212CC..EExtended strand (participates in β ladder)trans-140.8149.2167.700000109.5L55 L64 I66 V73 L107 T108L55-A97 WeakPolarHBondContact CD1-O 3.47Å; L64-A97 HydrophobicContact CD1-CB 4.42Å; L64-A97 HydrophobicContact CD2-CB 3.97Å; I66-A97 HydrophobicContact CD1-CB 3.75Å; I66-A97 HydrophobicContact CG1-CB 4.16Å; V73-A97 HydrophobicContact CG2-CB 3.89Å; A97-L107 CarbonylContact C-O 3.5Å; A97-L107 WeakPolarHBondContact CA-O 3.48Å; A97-T108 HydrophobicContact CB-CG2 4.21Å
98I96.3Very high94.8Very high55 Ų5534.5 Ų34.528%0.28221%0.208SC..EExtended strand (participates in β ladder)trans-142.5154-179.261.5173.2000110.5F106 L107 L139 F141I98-F106 CarbonylContact O-C 3.57Å; I98-F106 VanDerWaalsContact O-CA 3.27Å; I98-F106 WeakPolarHBondContact O-CA 3.22Å; I98-F106 WeakPolarHBondContact O-CB 3.43Å; I98-L107 HydrophobicContact CD1-CB 4.46Å; I98-L107 HydrophobicContact CG1-CB 3.88Å; I98-L107 PolarHBondContact N-O 3.36Å; I98-L107 PolarHBondContact O-N 2.74Å; I98-L139 HydrophobicContact CD1-CD1 3.39Å; I98-L139 HydrophobicContact CD1-CD2 4Å; I98-L139 HydrophobicContact CD1-CG 4.27Å; I98-F141 HydrophobicContact CD1-CE2 4.35Å
99W97Very high94.9Very high28 Ų2830.6 Ų30.611%0.10619%0.187CC..EExtended strand (participates in β ladder)trans-80.3145.2170.6-77107.1000111.7L55 W56 F62 L64 I75 H105 F106 I121L55-W99 PolarHBondContact O-NE1 2.96Å; W56-W99 VanDerWaalsContact C-CD1 3.5Å; F62-W99 HydrophobicContact CB-CH2 3.64Å; F62-W99 HydrophobicContact CB-CZ2 3.65Å; F62-W99 HydrophobicContact CG-CH2 4.28Å; L64-W99 HydrophobicContact CB-CZ2 3.71Å; L64-W99 VanDerWaalsContact CB-NE1 3.27Å; L64-W99 HydrophobicContact CD1-CD2 4.42Å; L64-W99 HydrophobicContact CD1-CZ2 4.37Å; I75-W99 HydrophobicContact CD1-CH2 3.98Å; I75-W99 HydrophobicContact CD1-CZ2 4.35Å; I75-W99 HydrophobicContact CG2-CH2 3.84Å; I75-W99 HydrophobicContact CG2-CZ2 3.93Å; W99-H105 VanDerWaalsContact CE3-O 3.3Å; W99-F106 HydrophobicContact CD2-CB 4.34Å; W99-F106 HydrophobicContact CE3-CB 3.97Å; W99-F106 HydrophobicContact CZ3-CB 4.27Å; W99-I121 HydrophobicContact CH2-CD1 4.21Å; W99-I121 HydrophobicContact CZ3-CD1 4.21Å
100S95.9Very high95Very high1 Ų130.1 Ų30.11%0.00719%0.185CC..  trans-72.7148.9158.5176.90000109.5D102 S103 H105S100-D102 VanDerWaalsContact CB-OD1 3.31Å; S100-D102 WeakPolarHBondContact CB-OD1 3.49Å; S100-D102 PolarHBondContact O-N 3.27Å; S100-D102 VanDerWaalsContact O-N 3.07Å; S100-D102 VanDerWaalsContact OG-CG 3.23Å; S100-D102 PolarHBondContact OG-OD1 2.53Å; S100-D102 PolarHBondContact OG-OD2 3.4Å; S100-S103 PolarHBondContact O-N 2.68Å; S100-S103 VanDerWaalsContact O-N 3.08Å; S100-H105 WeakPolarHBondContact CB-O 3.41Å; S100-H105 PolarHBondContact N-O 3.49Å
101P93.8Very high95.1Very high50 Ų5030.9 Ų30.933%0.32518%0.18SC..THydrogen-bonded Turntrans-59.3-19.3177.3-25.635.5000114.7S103 F141P101-S103 PolarHBondContact O-N 2.9Å; P101-F141 VanDerWaalsContact CD-CG 3.48Å; P101-F141 HydrophobicContact CG-CB 3.7Å; P101-F141 HydrophobicContact CG-CD1 3.96Å; P101-F141 HydrophobicContact CG-CD2 4.01Å; P101-F141 HydrophobicContact CG-CG 3.62Å
102D93Very high95.2Very high64 Ų6432.8 Ų32.834%0.34217%0.17SC..THydrogen-bonded Turntrans-74.5-7.5176.76324000114.3S100 R104 H105S100-D102 VanDerWaalsContact CB-OD1 3.31Å; S100-D102 WeakPolarHBondContact CB-OD1 3.49Å; S100-D102 PolarHBondContact O-N 3.27Å; S100-D102 VanDerWaalsContact O-N 3.07Å; S100-D102 VanDerWaalsContact OG-CG 3.23Å; S100-D102 PolarHBondContact OG-OD1 2.53Å; S100-D102 PolarHBondContact OG-OD2 3.4Å; D102-R104 PolarHBondContact O-N 3.08Å; D102-R104 PolarHBondContact OD1-N 2.89Å; D102-H105 PolarHBondContact OD1-N 3Å; D102-H105 IonicContact OD1-ND1 3.46Å; D102-H105 IonicContact OD2-CE1 3.71Å; D102-H105 IonicContact OD2-CG 3.82Å; D102-H105 IonicContact OD2-ND1 2.97Å; D102-H105 PolarHBondContact OD2-ND1 3.39Å
103S94.2Very high95.3Very high5 Ų534.3 Ų34.34%0.03517%0.171CC..SBendtrans59.611.7-177.2-55.10000115.3A58 D59 S100 P101A58-S103 WeakPolarHBondContact CB-OG 3.2Å; A58-S103 PolarHBondContact N-OG 2.8Å; D59-S103 VanDerWaalsContact CG-CB 3.49Å; D59-S103 PolarHBondContact N-OG 2.87Å; D59-S103 VanDerWaalsContact N-OG 3.07Å; D59-S103 WeakPolarHBondContact OD1-CB 3.09Å; S100-S103 PolarHBondContact O-N 2.68Å; S100-S103 VanDerWaalsContact O-N 3.08Å; P101-S103 PolarHBondContact O-N 2.9Å
104R94.5Very high95.3Very high81 Ų8139.4 Ų39.431%0.30620%0.195SC..SBendtrans-121.5-17.1180-60.3-62.8174.3-87.6-1.5112.3D59 D102 I121 S122D59-R104 IonicContact OD2-CZ 3.16Å; D59-R104 IonicContact OD2-NH1 3.57Å; D59-R104 PolarHBondContact OD2-NH1 2.84Å; D59-R104 IonicContact OD2-NH2 2.7Å; D59-R104 PolarHBondContact OD2-NH2 2.87Å; D102-R104 PolarHBondContact O-N 3.08Å; D102-R104 PolarHBondContact OD1-N 2.89Å; R104-I121 WeakPolarHBondContact O-CG1 3.41Å; R104-I121 PolarHBondContact O-N 3.36Å; R104-S122 WeakPolarHBondContact CD-OG 3.28Å
105H96.1Very high95.1Very high23 Ų2343.4 Ų43.411%0.10621%0.21CC..EExtended strand (participates in β ladder)trans-113.5150.4170.1-59.989.3000111.5W99 S100 D102 V118 W119 S120 W169W99-H105 VanDerWaalsContact CE3-O 3.3Å; S100-H105 WeakPolarHBondContact CB-O 3.41Å; S100-H105 PolarHBondContact N-O 3.49Å; D102-H105 PolarHBondContact OD1-N 3Å; D102-H105 IonicContact OD1-ND1 3.46Å; D102-H105 IonicContact OD2-CE1 3.71Å; D102-H105 IonicContact OD2-CG 3.82Å; D102-H105 IonicContact OD2-ND1 2.97Å; D102-H105 PolarHBondContact OD2-ND1 3.39Å; H105-V118 HydrophobicContact CB-CG1 4.11Å; H105-W119 CarbonylContact C-O 3.54Å; H105-W119 WeakPolarHBondContact CA-O 3.44Å; H105-S120 VanDerWaalsContact CD2-CB 3.47Å; H105-S120 WeakPolarHBondContact CD2-CB 3.39Å; H105-S120 WeakPolarHBondContact NE2-CB 3.43Å; H105-S120 PolarHBondContact NE2-OG 2.83Å; H105-W169 HydrophobicContact CB-CZ2 3.78Å; H105-W169 AromaticContact CD2-NE1 3.94Å; H105-W169 AromaticContact CG-CZ2 3.87Å
106F96.8Very high95.2Very high3 Ų340.9 Ų40.91%0.01320%0.197CC..EExtended strand (participates in β ladder)trans-138.5153.8168.467.8-81.8000109.5L64 V73 I75 V87 I98 W99 T108 W119 I121L64-F106 HydrophobicContact CD1-CB 3.68Å; L64-F106 HydrophobicContact CD1-CD2 3.78Å; L64-F106 HydrophobicContact CD1-CG 3.84Å; V73-F106 HydrophobicContact CG1-CE2 4.13Å; I75-F106 HydrophobicContact CD1-CD1 3.39Å; I75-F106 HydrophobicContact CD1-CD2 4.35Å; I75-F106 HydrophobicContact CD1-CE1 3.2Å; I75-F106 HydrophobicContact CD1-CE2 4.2Å; I75-F106 HydrophobicContact CD1-CG 3.96Å; I75-F106 HydrophobicContact CD1-CZ 3.63Å; V87-F106 HydrophobicContact CB-CZ 4.42Å; V87-F106 HydrophobicContact CG2-CE2 4.35Å; V87-F106 HydrophobicContact CG2-CZ 3.74Å; I98-F106 CarbonylContact O-C 3.57Å; I98-F106 VanDerWaalsContact O-CA 3.27Å; I98-F106 WeakPolarHBondContact O-CA 3.22Å; I98-F106 WeakPolarHBondContact O-CB 3.43Å; W99-F106 HydrophobicContact CD2-CB 4.34Å; W99-F106 HydrophobicContact CE3-CB 3.97Å; W99-F106 HydrophobicContact CZ3-CB 4.27Å; F106-T108 HydrophobicContact CD2-CG2 4.21Å; F106-T108 HydrophobicContact CE2-CG2 3.98Å; F106-W119 HydrophobicContact CD1-CB 3.85Å; F106-W119 HydrophobicContact CD2-CB 4.28Å; F106-W119 AromaticContact CD2-CD1 3.95Å; F106-W119 HydrophobicContact CD2-CG 4.38Å; F106-W119 HydrophobicContact CE1-CB 3.35Å; F106-W119 HydrophobicContact CE1-CG 4.12Å; F106-W119 HydrophobicContact CE2-CB 3.84Å; F106-W119 AromaticContact CE2-CD1 3.48Å; F106-W119 VanDerWaalsContact CE2-CD1 3.48Å; F106-W119 AromaticContact CE2-CG 3.73Å; F106-W119 HydrophobicContact CE2-CG 3.73Å; F106-W119 HydrophobicContact CG-CB 4.3Å; F106-W119 HydrophobicContact CZ-CB 3.36Å; F106-W119 AromaticContact CZ-CD1 3.86Å; F106-W119 HydrophobicContact CZ-CD2 4.42Å; F106-W119 AromaticContact CZ-CG 3.6Å; F106-W119 HydrophobicContact CZ-CG 3.6Å; F106-W119 PolarHBondContact N-O 3.44Å; F106-W119 PolarHBondContact O-N 2.67Å; F106-I121 HydrophobicContact CD1-CG2 3.88Å; F106-I121 HydrophobicContact CE1-CG2 3.68Å
107L97.5Very high95.4Very high0 Ų039 Ų390%018%0.183CC..EExtended strand (participates in β ladder)trans-115.3132.3-175.3-70.175.1000108.6A97 I98 I116 T117 V118 L129 F141 L148 W169A97-L107 CarbonylContact C-O 3.5Å; A97-L107 WeakPolarHBondContact CA-O 3.48Å; I98-L107 HydrophobicContact CD1-CB 4.46Å; I98-L107 HydrophobicContact CG1-CB 3.88Å; I98-L107 PolarHBondContact N-O 3.36Å; I98-L107 PolarHBondContact O-N 2.74Å; L107-I116 HydrophobicContact CB-CG2 4.03Å; L107-I116 HydrophobicContact CD2-CG2 3.89Å; L107-I116 HydrophobicContact CG-CG2 4.31Å; L107-T117 CarbonylContact C-O 3.57Å; L107-T117 VanDerWaalsContact CA-O 3.27Å; L107-T117 WeakPolarHBondContact CA-O 3.18Å; L107-V118 HydrophobicContact CD1-CG1 4.01Å; L107-V118 HydrophobicContact CD2-CG2 4.21Å; L107-V118 HydrophobicContact CG-CB 4.36Å; L107-V118 HydrophobicContact CG-CG1 4.09Å; L107-V118 HydrophobicContact CG-CG2 4.01Å; L107-L129 HydrophobicContact CD2-CD1 4.13Å; L107-F141 HydrophobicContact CD1-CE2 4.46Å; L107-F141 HydrophobicContact CD1-CZ 3.82Å; L107-F141 HydrophobicContact CD2-CZ 4.32Å; L107-L148 HydrophobicContact CD2-CD2 4.08Å; L107-W169 HydrophobicContact CD1-CH2 4.02Å; L107-W169 HydrophobicContact CD1-CZ3 4.46Å
108T97.3Very high95.4Very high0 Ų039 Ų390%018%0.183CC..EExtended strand (participates in β ladder)trans-107.113517054.10000109.2V73 E89 L94 A97 F106 I116 T117 W119V73-T108 HydrophobicContact CG2-CG2 3.95Å; E89-T108 WeakPolarHBondContact OE1-CB 3.48Å; E89-T108 PolarHBondContact OE1-OG1 3.05Å; L94-T108 HydrophobicContact CD1-CG2 4.04Å; A97-T108 HydrophobicContact CB-CG2 4.21Å; F106-T108 HydrophobicContact CD2-CG2 4.21Å; F106-T108 HydrophobicContact CE2-CG2 3.98Å; T108-I116 CarbonylContact O-C 3.51Å; T108-I116 VanDerWaalsContact O-CA 3.28Å; T108-I116 WeakPolarHBondContact O-CA 3.37Å; T108-T117 PolarHBondContact N-O 3.35Å; T108-T117 PolarHBondContact O-N 2.97Å; T108-T117 WeakPolarHBondContact OG1-CB 3.46Å; T108-T117 PolarHBondContact OG1-O 2.75Å; T108-W119 PolarHBondContact OG1-NE1 2.85Å
109T96.9Very high95.4Very high5 Ų538.7 Ų38.73%0.03118%0.178CC..EExtended strand (participates in β ladder)trans-108.3123.4170.6-53.70000107.9L95 S96 Y113 I116L95-T109 WeakPolarHBondContact CB-O 3.32Å; L95-T109 HydrophobicContact CD2-CG2 4.21Å; L95-T109 PolarHBondContact N-O 2.86Å; S96-T109 PolarHBondContact N-O 3.22Å; S96-T109 PolarHBondContact O-N 2.78Å; S96-T109 WeakPolarHBondContact OG-CB 3.44Å; S96-T109 PolarHBondContact OG-OG1 3.44Å; T109-Y113 HydrophobicContact CG2-CD1 3.76Å; T109-Y113 HydrophobicContact CG2-CE1 4.26Å; T109-Y113 HydrophobicContact CG2-CG 4.42Å; T109-I116 HydrophobicContact CG2-CG1 4.13Å
110T95.5Very high95.3Very high0 Ų037.9 Ų37.90%018%0.177CC..  trans-75.6167178.561.60000111.4E89 A92 G93 L95 Y113 L114 R115E89-T110 HydrophobicContact CG-CG2 4.41Å; E89-T110 WeakPolarHBondContact OE2-CG2 3.44Å; A92-T110 HydrophobicContact CB-CG2 3.9Å; G93-T110 WeakPolarHBondContact O-CA 3.28Å; L95-T110 WeakPolarHBondContact CB-O 3.47Å; T110-Y113 PolarHBondContact O-N 2.93Å; T110-L114 WeakPolarHBondContact OG1-CB 3.19Å; T110-L114 PolarHBondContact OG1-N 2.75Å; T110-R115 HydrophobicContact CG2-CG 3.6Å; T110-R115 PolarHBondContact N-O 3.15Å; T110-R115 PolarHBondContact OG1-N 3.29Å; T110-R115 VanDerWaalsContact OG1-N 3.17Å; T110-R115 PolarHBondContact OG1-O 3.02Å
111D94.2Very high95.2Very high59 Ų5938.8 Ų38.832%0.31618%0.182SC..G310 helixtrans-57.7150.9174-71.2-28.3000111.3A92 G93 L95 Y113 L114A92-D111 PolarHBondContact O-N 2.97Å; G93-D111 WeakPolarHBondContact CA-OD2 3.28Å; L95-D111 PolarHBondContact N-OD1 3.03Å; D111-Y113 PolarHBondContact O-N 2.89Å; D111-L114 WeakPolarHBondContact O-CG 3.42Å; D111-L114 PolarHBondContact O-N 2.99Å
112F92.9Very high95Very high178 Ų17840.1 Ų40.178%0.78119%0.192SC*.G310 helixtrans55.715.9-175.2-51.9-77.3000115.5L114F112-L114 HydrophobicContact CB-CG 4.37Å; F112-L114 PolarHBondContact O-N 2.97Å
113Y93.6Very high94.7Very high59 Ų5943.1 Ų43.123%0.23120%0.204CC..G310 helixtrans56.138.5-177.6-56.5-98.8000112.5L95 T109 T110 D111 R115 P132 A134 C135 N138L95-Y113 HydrophobicContact CD2-CD1 4.17Å; L95-Y113 HydrophobicContact CD2-CD2 3.96Å; L95-Y113 HydrophobicContact CD2-CE1 3.79Å; L95-Y113 HydrophobicContact CD2-CE2 3.56Å; L95-Y113 HydrophobicContact CD2-CG 4.26Å; L95-Y113 VanDerWaalsContact CD2-CZ 3.47Å; T109-Y113 HydrophobicContact CG2-CD1 3.76Å; T109-Y113 HydrophobicContact CG2-CE1 4.26Å; T109-Y113 HydrophobicContact CG2-CG 4.42Å; T110-Y113 PolarHBondContact O-N 2.93Å; D111-Y113 PolarHBondContact O-N 2.89Å; Y113-R115 VanDerWaalsContact C-N 3.33Å; Y113-R115 PolarHBondContact O-N 2.79Å; Y113-P132 VanDerWaalsContact O-CG 3.26Å; Y113-P132 WeakPolarHBondContact O-CG 3.19Å; Y113-A134 HydrophobicContact CD2-CB 3.4Å; Y113-A134 HydrophobicContact CE2-CB 3.92Å; Y113-A134 HydrophobicContact CG-CB 3.88Å; Y113-C135 WeakPolarHBondContact CE1-O 3.42Å; Y113-C135 PolarHBondContact OH-O 3.4Å; Y113-N138 WeakPolarHBondContact CD1-ND2 2.85Å
114L93Very high94.3Very high119 Ų11949 Ų4962%0.62324%0.239SC*.  trans-63.9-39.2178.7-62.7170.9000112.1T110 D111 F112T110-L114 WeakPolarHBondContact OG1-CB 3.19Å; T110-L114 PolarHBondContact OG1-N 2.75Å; D111-L114 WeakPolarHBondContact O-CG 3.42Å; D111-L114 PolarHBondContact O-N 2.99Å; F112-L114 HydrophobicContact CB-CG 4.37Å; F112-L114 PolarHBondContact O-N 2.97Å
115R93.7Very high94.2Very high86 Ų8647.1 Ų47.133%0.32524%0.238SC..  trans-154.3158.1175.965.6-179.4-176.5-170.81.1111.5E89 T110 Y113 T117E89-R115 IonicContact OE2-CZ 3.51Å; E89-R115 IonicContact OE2-NE 3.45Å; E89-R115 PolarHBondContact OE2-NE 3.48Å; E89-R115 IonicContact OE2-NH2 2.74Å; E89-R115 PolarHBondContact OE2-NH2 2.96Å; T110-R115 HydrophobicContact CG2-CG 3.6Å; T110-R115 PolarHBondContact N-O 3.15Å; T110-R115 PolarHBondContact OG1-N 3.29Å; T110-R115 VanDerWaalsContact OG1-N 3.17Å; T110-R115 PolarHBondContact OG1-O 3.02Å; Y113-R115 VanDerWaalsContact C-N 3.33Å; Y113-R115 PolarHBondContact O-N 2.79Å; R115-T117 PolarHBondContact NE-OG1 2.84Å
116I97Very high94.1Very high0 Ų048.8 Ų48.80%025%0.25CC..EExtended strand (participates in β ladder)trans-111.2125.2159.9-63.2168.9000107.6L107 T108 T109 L129 P132 L139 L150L107-I116 HydrophobicContact CB-CG2 4.03Å; L107-I116 HydrophobicContact CD2-CG2 3.89Å; L107-I116 HydrophobicContact CG-CG2 4.31Å; T108-I116 CarbonylContact O-C 3.51Å; T108-I116 VanDerWaalsContact O-CA 3.28Å; T108-I116 WeakPolarHBondContact O-CA 3.37Å; T109-I116 HydrophobicContact CG2-CG1 4.13Å; I116-L129 HydrophobicContact CB-CB 4.15Å; I116-L129 HydrophobicContact CB-CD1 4.35Å; I116-L129 HydrophobicContact CG2-CD1 3.95Å; I116-L129 HydrophobicContact CG2-CG 4.42Å; I116-L129 PolarHBondContact N-O 2.87Å; I116-L129 PolarHBondContact O-N 2.99Å; I116-P132 HydrophobicContact CD1-CB 3.59Å; I116-P132 HydrophobicContact CD1-CG 4.31Å; I116-P132 HydrophobicContact CG1-CB 3.87Å; I116-P132 HydrophobicContact CG1-CG 4.03Å; I116-L139 HydrophobicContact CD1-CD2 3.75Å; I116-L150 HydrophobicContact CD1-CD1 3.78Å
117T97.1Very high94Very high0 Ų050 Ų500%026%0.259CS..EExtended strand (participates in β ladder)trans-106.2127.9177.1-48.70000108.7L107 T108 R115 W119 V126 Y128L107-T117 CarbonylContact C-O 3.57Å; L107-T117 VanDerWaalsContact CA-O 3.27Å; L107-T117 WeakPolarHBondContact CA-O 3.18Å; T108-T117 PolarHBondContact N-O 3.35Å; T108-T117 PolarHBondContact O-N 2.97Å; T108-T117 WeakPolarHBondContact OG1-CB 3.46Å; T108-T117 PolarHBondContact OG1-O 2.75Å; R115-T117 PolarHBondContact NE-OG1 2.84Å; T117-W119 HydrophobicContact CG2-CD2 4.11Å; T117-W119 VanDerWaalsContact CG2-CE2 3.42Å; T117-W119 HydrophobicContact CG2-CH2 4.3Å; T117-W119 HydrophobicContact CG2-CZ2 3.54Å; T117-V126 HydrophobicContact CG2-CG1 3.29Å; T117-Y128 HydrophobicContact CG2-CD1 3.93Å; T117-Y128 HydrophobicContact CG2-CE1 3.66Å
118V97.4Very high93.9Very high2 Ų256.2 Ų56.21%0.01228%0.283CS..EExtended strand (participates in β ladder)trans-97.4127.9172.2-1640000108.9H105 L107 V126 S127 L129 W169H105-V118 HydrophobicContact CB-CG1 4.11Å; L107-V118 HydrophobicContact CD1-CG1 4.01Å; L107-V118 HydrophobicContact CD2-CG2 4.21Å; L107-V118 HydrophobicContact CG-CB 4.36Å; L107-V118 HydrophobicContact CG-CG1 4.09Å; L107-V118 HydrophobicContact CG-CG2 4.01Å; V118-V126 CarbonylContact O-C 3.52Å; V118-V126 WeakPolarHBondContact O-CA 3.28Å; V118-S127 PolarHBondContact N-O 3.07Å; V118-S127 PolarHBondContact O-N 2.93Å; V118-L129 HydrophobicContact CG2-CD1 4.13Å; V118-L129 HydrophobicContact CG2-CD2 4.26Å; V118-L129 HydrophobicContact CG2-CG 3.97Å; V118-W169 HydrophobicContact CB-CD2 4.18Å; V118-W169 HydrophobicContact CB-CG 4.5Å; V118-W169 HydrophobicContact CB-CZ2 4.38Å; V118-W169 HydrophobicContact CG1-CD2 3.82Å; V118-W169 HydrophobicContact CG1-CE3 4.3Å; V118-W169 HydrophobicContact CG1-CG 4.48Å; V118-W169 HydrophobicContact CG1-CH2 3.74Å; V118-W169 HydrophobicContact CG1-CZ2 3.2Å; V118-W169 HydrophobicContact CG1-CZ3 4.25Å; V118-W169 HydrophobicContact CG2-CD2 3.82Å; V118-W169 HydrophobicContact CG2-CE3 3.92Å; V118-W169 HydrophobicContact CG2-CG 4.22Å; V118-W169 HydrophobicContact CG2-CZ3 4.32Å
119W96.7Very high93.8Very high50 Ų5056.3 Ų56.319%0.18928%0.284CS..EExtended strand (participates in β ladder)trans-114.8134.6-178.6-57.890.8000109.7V87 E89 H105 F106 T108 T117 V126V87-W119 HydrophobicContact CG1-CD2 4Å; V87-W119 VanDerWaalsContact CG1-CE2 3.49Å; V87-W119 HydrophobicContact CG1-CE3 4.32Å; V87-W119 HydrophobicContact CG1-CH2 3.74Å; V87-W119 HydrophobicContact CG1-CZ2 3.35Å; V87-W119 HydrophobicContact CG1-CZ3 4.2Å; V87-W119 HydrophobicContact CG2-CD2 4.03Å; V87-W119 HydrophobicContact CG2-CE3 3.97Å; V87-W119 HydrophobicContact CG2-CZ3 4.29Å; E89-W119 WeakPolarHBondContact OE1-CZ2 3.41Å; H105-W119 CarbonylContact C-O 3.54Å; H105-W119 WeakPolarHBondContact CA-O 3.44Å; F106-W119 HydrophobicContact CD1-CB 3.85Å; F106-W119 HydrophobicContact CD2-CB 4.28Å; F106-W119 AromaticContact CD2-CD1 3.95Å; F106-W119 HydrophobicContact CD2-CG 4.38Å; F106-W119 HydrophobicContact CE1-CB 3.35Å; F106-W119 HydrophobicContact CE1-CG 4.12Å; F106-W119 HydrophobicContact CE2-CB 3.84Å; F106-W119 AromaticContact CE2-CD1 3.48Å; F106-W119 VanDerWaalsContact CE2-CD1 3.48Å; F106-W119 AromaticContact CE2-CG 3.73Å; F106-W119 HydrophobicContact CE2-CG 3.73Å; F106-W119 HydrophobicContact CG-CB 4.3Å; F106-W119 HydrophobicContact CZ-CB 3.36Å; F106-W119 AromaticContact CZ-CD1 3.86Å; F106-W119 HydrophobicContact CZ-CD2 4.42Å; F106-W119 AromaticContact CZ-CG 3.6Å; F106-W119 HydrophobicContact CZ-CG 3.6Å; F106-W119 PolarHBondContact N-O 3.44Å; F106-W119 PolarHBondContact O-N 2.67Å; T108-W119 PolarHBondContact OG1-NE1 2.85Å; T117-W119 HydrophobicContact CG2-CD2 4.11Å; T117-W119 VanDerWaalsContact CG2-CE2 3.42Å; T117-W119 HydrophobicContact CG2-CH2 4.3Å; T117-W119 HydrophobicContact CG2-CZ2 3.54Å; W119-V126 HydrophobicContact CD2-CG2 4.43Å; W119-V126 HydrophobicContact CE3-CG1 4.41Å; W119-V126 HydrophobicContact CE3-CG2 3.53Å; W119-V126 HydrophobicContact CH2-CG2 4.37Å; W119-V126 HydrophobicContact CZ3-CG1 4.35Å; W119-V126 HydrophobicContact CZ3-CG2 3.49Å; W119-V126 VanDerWaalsContact CZ3-CG2 3.49Å
120S94.8Very high93.6Very high10 Ų1062.7 Ų62.77%0.0731%0.311CS..EExtended strand (participates in β ladder)trans-99.3124.9169.2-171.90000110.4H105 S122 E123 V124 S125H105-S120 VanDerWaalsContact CD2-CB 3.47Å; H105-S120 WeakPolarHBondContact CD2-CB 3.39Å; H105-S120 WeakPolarHBondContact NE2-CB 3.43Å; H105-S120 PolarHBondContact NE2-OG 2.83Å; S120-S122 VanDerWaalsContact C-N 3.33Å; S120-S122 PolarHBondContact OG-N 2.99Å; S120-E123 PolarHBondContact OG-N 2.9Å; S120-E123 VanDerWaalsContact OG-N 3.11Å; S120-V124 WeakPolarHBondContact O-CA 3.35Å; S120-V124 PolarHBondContact O-N 2.88Å; S120-S125 VanDerWaalsContact CB-OG 3.24Å; S120-S125 WeakPolarHBondContact CB-OG 3.3Å; S120-S125 PolarHBondContact N-O 2.89Å
121I93Very high93.6Very high21 Ų2167.9 Ų67.911%0.10833%0.334CS..THydrogen-bonded Turntrans-79.2-19.9173.371.2-171.1000112.3F62 I75 W83 W99 R104 F106F62-I121 HydrophobicContact CD1-CD1 4.04Å; F62-I121 HydrophobicContact CD2-CD1 4.12Å; F62-I121 HydrophobicContact CE1-CD1 3.92Å; F62-I121 HydrophobicContact CE2-CD1 4.03Å; F62-I121 HydrophobicContact CG-CD1 4.13Å; F62-I121 HydrophobicContact CZ-CD1 3.92Å; I75-I121 HydrophobicContact CD1-CG2 3.88Å; W83-I121 HydrophobicContact CH2-CB 4.13Å; W83-I121 HydrophobicContact CH2-CG2 4.33Å; W83-I121 HydrophobicContact CZ2-CB 4.34Å; W99-I121 HydrophobicContact CH2-CD1 4.21Å; W99-I121 HydrophobicContact CZ3-CD1 4.21Å; R104-I121 WeakPolarHBondContact O-CG1 3.41Å; R104-I121 PolarHBondContact O-N 3.36Å; F106-I121 HydrophobicContact CD1-CG2 3.88Å; F106-I121 HydrophobicContact CE1-CG2 3.68Å
122S89.4Confident93.7Very high77 Ų7765.5 Ų65.554%0.53832%0.321SS..THydrogen-bonded Turntrans-93.9-43-177.5-61.60000113R104 S120R104-S122 WeakPolarHBondContact CD-OG 3.28Å; S120-S122 VanDerWaalsContact C-N 3.33Å; S120-S122 PolarHBondContact OG-N 2.99Å
123E88.2Confident93.9Very high128 Ų12857.3 Ų57.360%0.59829%0.286SS*.THydrogen-bonded Turntrans-96.2-9.5-176.1-61.8178.6179.300112.8S120 S125S120-E123 PolarHBondContact OG-N 2.9Å; S120-E123 VanDerWaalsContact OG-N 3.11Å; E123-S125 PolarHBondContact O-N 2.8Å; E123-S125 PolarHBondContact OE2-OG 2.88Å
124V85.6Confident93.9Very high129 Ų12958 Ų5878%0.78230%0.303SS*.  trans52.838.3-172-161.70000110.9S120S120-V124 WeakPolarHBondContact O-CA 3.35Å; S120-V124 PolarHBondContact O-N 2.88Å
125S91.8Very high93.9Very high40 Ų4053.1 Ų53.128%0.2828%0.279SS..  trans-103.1153.5178.864.60000111S120 E123S120-S125 VanDerWaalsContact CB-OG 3.24Å; S120-S125 WeakPolarHBondContact CB-OG 3.3Å; S120-S125 PolarHBondContact N-O 2.89Å; E123-S125 PolarHBondContact O-N 2.8Å; E123-S125 PolarHBondContact OE2-OG 2.88Å
126V94.1Very high93.5Very high58 Ų5853.2 Ų53.235%0.35230%0.298SS..EExtended strand (participates in β ladder)trans-129.4133.6-179.3-175.10000109.2T117 V118 W119 Y128T117-V126 HydrophobicContact CG2-CG1 3.29Å; V118-V126 CarbonylContact O-C 3.52Å; V118-V126 WeakPolarHBondContact O-CA 3.28Å; W119-V126 HydrophobicContact CD2-CG2 4.43Å; W119-V126 HydrophobicContact CE3-CG1 4.41Å; W119-V126 HydrophobicContact CE3-CG2 3.53Å; W119-V126 HydrophobicContact CH2-CG2 4.37Å; W119-V126 HydrophobicContact CZ3-CG1 4.35Å; W119-V126 HydrophobicContact CZ3-CG2 3.49Å; W119-V126 VanDerWaalsContact CZ3-CG2 3.49Å; V126-Y128 HydrophobicContact CG1-CE1 3.99Å; V126-Y128 HydrophobicContact CG1-CE2 4.26Å
127S95Very high93.2Very high28 Ų2855.5 Ų55.520%0.19631%0.31CS..EExtended strand (participates in β ladder)trans-127.5146.5173.8-62.80000110.3V118V118-S127 PolarHBondContact N-O 3.07Å; V118-S127 PolarHBondContact O-N 2.93Å
128Y94.8Very high93.2Very high132 Ų13255.9 Ų55.952%0.51831%0.312SS..EExtended strand (participates in β ladder)trans-115.7122.6-176.7-61-72.4000110.9T117 V126T117-Y128 HydrophobicContact CG2-CD1 3.93Å; T117-Y128 HydrophobicContact CG2-CE1 3.66Å; V126-Y128 HydrophobicContact CG1-CE1 3.99Å; V126-Y128 HydrophobicContact CG1-CE2 4.26Å
129L96Very high93.1Very high2 Ų256.7 Ų56.71%0.0132%0.316CS..EExtended strand (participates in β ladder)trans-93.6118.7169.4-44.2178000108.2L107 I116 V118 L148 L150 F163 W169L107-L129 HydrophobicContact CD2-CD1 4.13Å; I116-L129 HydrophobicContact CB-CB 4.15Å; I116-L129 HydrophobicContact CB-CD1 4.35Å; I116-L129 HydrophobicContact CG2-CD1 3.95Å; I116-L129 HydrophobicContact CG2-CG 4.42Å; I116-L129 PolarHBondContact N-O 2.87Å; I116-L129 PolarHBondContact O-N 2.99Å; V118-L129 HydrophobicContact CG2-CD1 4.13Å; V118-L129 HydrophobicContact CG2-CD2 4.26Å; V118-L129 HydrophobicContact CG2-CG 3.97Å; L129-L148 HydrophobicContact CD1-CD2 3.46Å; L129-L148 VanDerWaalsContact CD1-CD2 3.46Å; L129-L150 HydrophobicContact CB-CD2 3.89Å; L129-L150 HydrophobicContact CD1-CD2 4.46Å; L129-F163 HydrophobicContact CD2-CD1 3.99Å; L129-F163 HydrophobicContact CD2-CD2 4.46Å; L129-F163 HydrophobicContact CD2-CE1 3.82Å; L129-F163 HydrophobicContact CD2-CE2 4.33Å; L129-F163 HydrophobicContact CD2-CG 4.29Å; L129-F163 HydrophobicContact CD2-CZ 4.01Å; L129-W169 HydrophobicContact CD2-CB 4.41Å
130K93Very high93.1Very high138 Ų13854.8 Ų54.860%0.631%0.312SS*.  trans-92.8152.1-171.1-61.6-177.9-178.9178.10111.2P132K130-P132 VanDerWaalsContact C-CD 3.46Å
131F94.5Very high93.3Very high110 Ų11054.8 Ų54.848%0.48231%0.31SS..SBendtrans5936.1173.6-43.9-67.7000115.8K133 E152 R153 R154F131-K133 PolarHBondContact O-N 2.82Å; F131-E152 HydrophobicContact CB-CB 4.35Å; F131-E152 CarbonylContact O-C 3.2Å; F131-E152 WeakPolarHBondContact O-CA 3.41Å; F131-E152 VanDerWaalsContact O-CB 3.3Å; F131-E152 WeakPolarHBondContact O-CB 3.48Å; F131-R153 PolarHBondContact O-N 2.85Å; F131-R154 HydrophobicContact CB-CG 3.97Å; F131-R154 HydrophobicContact CD2-CG 3.97Å; F131-R154 HydrophobicContact CG-CG 3.95Å
132P96.7Very high93.5Very high8 Ų854.4 Ų54.45%0.05231%0.309CS..BIsolated β-bridgetrans-60.2135.1-17931-36.2000109.7Y113 I116 K130 L150Y113-P132 VanDerWaalsContact O-CG 3.26Å; Y113-P132 WeakPolarHBondContact O-CG 3.19Å; I116-P132 HydrophobicContact CD1-CB 3.59Å; I116-P132 HydrophobicContact CD1-CG 4.31Å; I116-P132 HydrophobicContact CG1-CB 3.87Å; I116-P132 HydrophobicContact CG1-CG 4.03Å; K130-P132 VanDerWaalsContact C-CD 3.46Å; P132-L150 HydrophobicContact CB-CD1 4.34Å
133K96.3Very high93.6Very high7 Ų752.4 Ų52.43%0.0330%0.295CS..  trans-69.3139178.4-174.9170.8179.5170.10110.1F131 C135 N138 L151 R153 D158 D181 A182F131-K133 PolarHBondContact O-N 2.82Å; K133-C135 VanDerWaalsContact C-N 3.26Å; K133-C135 PolarHBondContact O-N 2.95Å; K133-N138 WeakPolarHBondContact O-CB 3.11Å; K133-N138 PolarHBondContact O-ND2 3.42Å; K133-L151 HydrophobicContact CB-CB 4.04Å; K133-L151 VanDerWaalsContact CB-O 3.31Å; K133-L151 WeakPolarHBondContact CB-O 3.43Å; K133-L151 HydrophobicContact CD-CB 4.44Å; K133-L151 PolarHBondContact N-O 2.78Å; K133-R153 HydrophobicContact CB-CB 4.48Å; K133-R153 HydrophobicContact CG-CB 4.4Å; K133-D158 WeakPolarHBondContact CD-OD1 3.36Å; K133-D158 VanDerWaalsContact CE-OD1 3.3Å; K133-D158 WeakPolarHBondContact CE-OD1 3.22Å; K133-D158 IonicContact NZ-OD1 2.83Å; K133-D158 PolarHBondContact NZ-OD1 3.04Å; K133-D158 IonicContact NZ-OD2 2.68Å; K133-D158 PolarHBondContact NZ-OD2 3.15Å; K133-D181 WeakPolarHBondContact CE-OD1 3.35Å; K133-D181 VanDerWaalsContact NZ-C 3.26Å; K133-D181 IonicContact NZ-OD1 2.67Å; K133-D181 PolarHBondContact NZ-OD1 3.08Å; K133-A182 VanDerWaalsContact CD-O 3.32Å; K133-A182 WeakPolarHBondContact CD-O 3.27Å; K133-A182 WeakPolarHBondContact CE-O 3.44Å; K133-A182 VanDerWaalsContact NZ-C 3.31Å; K133-A182 PolarHBondContact NZ-O 2.79Å
134A94.4Very high93.8Very high73 Ų7349.7 Ų49.760%0.60330%0.301SS*.SBendtrans-77.269.9178.600000112.7Y113Y113-A134 HydrophobicContact CD2-CB 3.4Å; Y113-A134 HydrophobicContact CE2-CB 3.92Å; Y113-A134 HydrophobicContact CG-CB 3.88Å
135C92.2Very high94.1Very high16 Ų1644.1 Ų44.111%0.10827%0.269CS..SBendtrans-144.2158.5174.160.30000111.2Y113 K133 N137 N138 V183Y113-C135 WeakPolarHBondContact CE1-O 3.42Å; Y113-C135 PolarHBondContact OH-O 3.4Å; K133-C135 VanDerWaalsContact C-N 3.26Å; K133-C135 PolarHBondContact O-N 2.95Å; C135-N137 PolarHBondContact O-N 3.1Å; C135-N138 WeakPolarHBondContact O-CB 3.04Å; C135-N138 VanDerWaalsContact SG-CB 3.6Å; C135-V183 WeakPolarHBondContact CB-O 3.32Å; C135-V183 PolarHBondContact SG-O 2.76Å
136A85.8Confident94.3Very high88 Ų8847.4 Ų47.473%0.72728%0.275SS*.THydrogen-bonded Turntrans-65.7-35.8-171.500000113.8
137N91.4Very high94.5Very high49 Ų4946.9 Ų46.926%0.26227%0.267SS..BIsolated β-bridgetrans-108.944.4-177.6-67.6-14.1000111.1C135 L139 G184 L185 Y197C135-N137 PolarHBondContact O-N 3.1Å; N137-L139 VanDerWaalsContact C-N 3.28Å; N137-L139 PolarHBondContact O-N 2.87Å; N137-G184 WeakPolarHBondContact O-CA 3.18Å; N137-L185 PolarHBondContact O-N 2.85Å; N137-Y197 PolarHBondContact ND2-OH 2.83Å
138N95.4Very high94.6Very high7 Ų745.5 Ų45.54%0.03726%0.258CS..  trans-76.1-10.7-175.7680.8000114.1Y113 K133 C135 L150 L151 L185Y113-N138 WeakPolarHBondContact CD1-ND2 2.85Å; K133-N138 WeakPolarHBondContact O-CB 3.11Å; K133-N138 PolarHBondContact O-ND2 3.42Å; C135-N138 WeakPolarHBondContact O-CB 3.04Å; C135-N138 VanDerWaalsContact SG-CB 3.6Å; N138-L150 CarbonylContact O-C 3.53Å; N138-L150 WeakPolarHBondContact O-CA 3.42Å; N138-L151 HydrophobicContact CB-CB 4.39Å; N138-L151 PolarHBondContact O-N 2.82Å; N138-L185 VanDerWaalsContact O-CD2 3.3Å; N138-L185 WeakPolarHBondContact O-CD2 3.43Å
139L97Very high94.8Very high19 Ų1939.2 Ų39.210%0.09923%0.234CC..EExtended strand (participates in β ladder)trans-143.7149.8-178.573.988.1000110.7I98 I116 N137 F141 L148 A149 L150I98-L139 HydrophobicContact CD1-CD1 3.39Å; I98-L139 HydrophobicContact CD1-CD2 4Å; I98-L139 HydrophobicContact CD1-CG 4.27Å; I116-L139 HydrophobicContact CD1-CD2 3.75Å; N137-L139 VanDerWaalsContact C-N 3.28Å; N137-L139 PolarHBondContact O-N 2.87Å; L139-F141 HydrophobicContact CD1-CE2 4.48Å; L139-L148 HydrophobicContact CB-CD1 4.23Å; L139-L148 HydrophobicContact CD1-CD1 3.93Å; L139-A149 CarbonylContact C-O 3.59Å; L139-A149 VanDerWaalsContact CA-O 3.25Å; L139-A149 WeakPolarHBondContact CA-O 3.3Å; L139-L150 HydrophobicContact CB-CD1 3.88Å
140A97Very high94.9Very high11 Ų1139.1 Ų39.19%0.09123%0.233CC..EExtended strand (participates in β ladder)trans-155.6143.3168.200000111.9A149 L185 W187A140-A149 PolarHBondContact N-O 3.23Å; A140-A149 PolarHBondContact O-N 2.84Å; A140-L185 HydrophobicContact CB-CD1 3.49Å; A140-L185 VanDerWaalsContact CB-CD1 3.49Å; A140-L185 HydrophobicContact CB-CG 4.46Å; A140-W187 PolarHBondContact O-NE1 2.93Å
141F97.2Very high95.1Very high10 Ų1032.6 Ų32.64%0.04420%0.204CC..EExtended strand (participates in β ladder)trans-81.9140174.1-69.6-83.7000111.1I98 P101 L107 L139 Y147 L148 W169 W187I98-F141 HydrophobicContact CD1-CE2 4.35Å; P101-F141 VanDerWaalsContact CD-CG 3.48Å; P101-F141 HydrophobicContact CG-CB 3.7Å; P101-F141 HydrophobicContact CG-CD1 3.96Å; P101-F141 HydrophobicContact CG-CD2 4.01Å; P101-F141 HydrophobicContact CG-CG 3.62Å; L107-F141 HydrophobicContact CD1-CE2 4.46Å; L107-F141 HydrophobicContact CD1-CZ 3.82Å; L107-F141 HydrophobicContact CD2-CZ 4.32Å; L139-F141 HydrophobicContact CD1-CE2 4.48Å; F141-Y147 WeakPolarHBondContact CA-O 3.46Å; F141-L148 HydrophobicContact CD1-CB 4.09Å; F141-L148 HydrophobicContact CD1-CD1 3.95Å; F141-L148 HydrophobicContact CD2-CD1 4.16Å; F141-L148 HydrophobicContact CE1-CB 4.05Å; F141-L148 HydrophobicContact CE1-CD1 3.89Å; F141-L148 HydrophobicContact CE1-CG 4.39Å; F141-L148 HydrophobicContact CE2-CD1 4.1Å; F141-L148 HydrophobicContact CG-CD1 4.09Å; F141-L148 HydrophobicContact CZ-CD1 3.97Å; F141-W169 AromaticContact CE1-CH2 3.83Å; F141-W169 HydrophobicContact CE1-CH2 3.83Å; F141-W169 AromaticContact CE1-CZ3 3.84Å; F141-W169 HydrophobicContact CE1-CZ3 3.84Å; F141-W169 HydrophobicContact CZ-CH2 4.06Å; F141-W169 HydrophobicContact CZ-CZ3 4.18Å; F141-W187 VanDerWaalsContact C-CD1 3.49Å; F141-W187 VanDerWaalsContact O-CD1 3.27Å
142C97.1Very high95.2Very high12 Ų1227.4 Ų27.48%0.08118%0.182CC..PPolyproline II helixtrans-62.7143.3168.9-176.20000109.6G144 G145 Y147 W187C142-G144 PolarHBondContact O-N 2.89Å; C142-G145 WeakPolarHBondContact O-CA 3.27Å; C142-G145 PolarHBondContact O-N 3.37Å; C142-Y147 HydrophobicContact CB-CD2 4.4Å; C142-Y147 WeakPolarHBondContact CB-O 3.36Å; C142-Y147 PolarHBondContact N-O 2.84Å; C142-W187 HydrophobicContact CB-CD2 3.97Å; C142-W187 HydrophobicContact CB-CE3 4.06Å; C142-W187 HydrophobicContact CB-CH2 3.91Å; C142-W187 HydrophobicContact CB-CZ2 3.81Å; C142-W187 HydrophobicContact CB-CZ3 4.04Å
143P93.1Very high95.2Very high36 Ų3631.1 Ų31.123%0.23420%0.195CC..THydrogen-bonded Turntrans-48.9123.6171.5-28.434.7000111.8S188 P189P143-S188 VanDerWaalsContact CG-O 3.29Å; P143-S188 WeakPolarHBondContact CG-O 3.47Å; P143-P189 WeakPolarHBondContact CB-O 3.16Å; P143-P189 VanDerWaalsContact CG-O 3.3Å; P143-P189 WeakPolarHBondContact CG-O 3.47Å
144G90.9Very high95.1Very high70 Ų7034.3 Ų34.372%0.72221%0.207SC*.THydrogen-bonded Turntrans92.1-4.7-172.900000115.5C142 R146C142-G144 PolarHBondContact O-N 2.89Å; G144-R146 VanDerWaalsContact C-N 3.34Å; G144-R146 PolarHBondContact O-N 3.44Å
145G93.5Very high95Very high12 Ų1238 Ų3812%0.12422%0.216CC..SBendtrans78.12.916400000117C142C142-G145 WeakPolarHBondContact O-CA 3.27Å; C142-G145 PolarHBondContact O-N 3.37Å
146R95.2Very high94.9Very high109 Ų10946.3 Ų46.341%0.41125%0.251SS..SBendtrans-67.8-37.7-179.6-179.4177.2176.6-176.8-3113G144 D164 C165G144-R146 VanDerWaalsContact C-N 3.34Å; G144-R146 PolarHBondContact O-N 3.44Å; R146-D164 IonicContact CZ-OD2 3.71Å; R146-D164 IonicContact NE-OD2 3.61Å; R146-D164 PolarHBondContact NE-OD2 3.45Å; R146-D164 IonicContact NH2-OD2 2.74Å; R146-D164 PolarHBondContact NH2-OD2 3.31Å; R146-C165 WeakPolarHBondContact O-CB 3.41Å; R146-C165 PolarHBondContact O-N 3.49Å; R146-C165 PolarHBondContact O-SG 2.87Å; R146-C165 VanDerWaalsContact O-SG 3.42Å
147Y97.5Very high95.4Very high47 Ų4747.4 Ų47.418%0.18424%0.241CC..EExtended strand (participates in β ladder)trans-118.6147.6-175.2-54.4-62.8000111.5F141 C142 L162 F163 D164 L172 V210F141-Y147 WeakPolarHBondContact CA-O 3.46Å; C142-Y147 HydrophobicContact CB-CD2 4.4Å; C142-Y147 WeakPolarHBondContact CB-O 3.36Å; C142-Y147 PolarHBondContact N-O 2.84Å; Y147-L162 HydrophobicContact CD1-CD2 4.4Å; Y147-L162 HydrophobicContact CG-CD2 4.43Å; Y147-F163 VanDerWaalsContact CA-O 3.23Å; Y147-F163 WeakPolarHBondContact CA-O 3.39Å; Y147-D164 HydrophobicContact CD1-CB 4.28Å; Y147-D164 HydrophobicContact CE1-CB 4.28Å; Y147-L172 HydrophobicContact CD1-CD1 3.75Å; Y147-L172 HydrophobicContact CE1-CD1 3.53Å; Y147-V210 HydrophobicContact CD2-CG2 4.23Å; Y147-V210 HydrophobicContact CE2-CG2 4.31Å
148L98Very high95.6Very high0 Ų045.1 Ų45.10%023%0.229CC..EExtended strand (participates in β ladder)trans-118.3125.3171173.370000108.6L107 L129 L139 F141 L162 F163 W169L107-L148 HydrophobicContact CD2-CD2 4.08Å; L129-L148 HydrophobicContact CD1-CD2 3.46Å; L129-L148 VanDerWaalsContact CD1-CD2 3.46Å; L139-L148 HydrophobicContact CB-CD1 4.23Å; L139-L148 HydrophobicContact CD1-CD1 3.93Å; F141-L148 HydrophobicContact CD1-CB 4.09Å; F141-L148 HydrophobicContact CD1-CD1 3.95Å; F141-L148 HydrophobicContact CD2-CD1 4.16Å; F141-L148 HydrophobicContact CE1-CB 4.05Å; F141-L148 HydrophobicContact CE1-CD1 3.89Å; F141-L148 HydrophobicContact CE1-CG 4.39Å; F141-L148 HydrophobicContact CE2-CD1 4.1Å; F141-L148 HydrophobicContact CG-CD1 4.09Å; F141-L148 HydrophobicContact CZ-CD1 3.97Å; L148-L162 WeakPolarHBondContact O-CA 3.45Å; L148-F163 HydrophobicContact CB-CB 4.32Å; L148-F163 PolarHBondContact N-O 2.7Å; L148-F163 PolarHBondContact O-N 2.93Å; L148-W169 HydrophobicContact CB-CZ3 4.36Å; L148-W169 HydrophobicContact CD2-CE3 4.15Å; L148-W169 HydrophobicContact CD2-CZ3 3.84Å
149A98.2Very high95.7Very high0 Ų045.7 Ų45.70%023%0.231CC..EExtended strand (participates in β ladder)trans-92.5138.6167.200000109.6L139 A140 L160 S161 L162 L185 W187 I194L139-A149 CarbonylContact C-O 3.59Å; L139-A149 VanDerWaalsContact CA-O 3.25Å; L139-A149 WeakPolarHBondContact CA-O 3.3Å; A140-A149 PolarHBondContact N-O 3.23Å; A140-A149 PolarHBondContact O-N 2.84Å; A149-L160 HydrophobicContact CB-CD1 4.27Å; A149-S161 CarbonylContact C-O 3.54Å; A149-S161 WeakPolarHBondContact CA-O 3.45Å; A149-L162 HydrophobicContact CB-CD1 4.45Å; A149-L185 HydrophobicContact CB-CD1 3.69Å; A149-L185 HydrophobicContact CB-CD2 4.26Å; A149-W187 HydrophobicContact CB-CZ2 3.8Å; A149-I194 HydrophobicContact CB-CD1 4.17Å
150L98Very high95.8Very high0 Ų044.8 Ų44.80%023%0.227CC..EExtended strand (participates in β ladder)trans-134.2128.8178.9-178.268.3000109.9I116 L129 P132 N138 L139 E152 S161 F163I116-L150 HydrophobicContact CD1-CD1 3.78Å; L129-L150 HydrophobicContact CB-CD2 3.89Å; L129-L150 HydrophobicContact CD1-CD2 4.46Å; P132-L150 HydrophobicContact CB-CD1 4.34Å; N138-L150 CarbonylContact O-C 3.53Å; N138-L150 WeakPolarHBondContact O-CA 3.42Å; L139-L150 HydrophobicContact CB-CD1 3.88Å; L150-E152 HydrophobicContact CD2-CG 3.74Å; L150-E152 HydrophobicContact CG-CG 3.88Å; L150-S161 PolarHBondContact N-O 3.19Å; L150-S161 PolarHBondContact O-N 2.94Å; L150-F163 HydrophobicContact CB-CD2 4.3Å; L150-F163 HydrophobicContact CB-CE2 3.79Å; L150-F163 HydrophobicContact CD2-CE2 3.76Å; L150-F163 HydrophobicContact CD2-CZ 4.2Å; L150-F163 HydrophobicContact CG-CE2 4.44Å
151L97.8Very high95.8Very high0 Ų044.3 Ų44.30%022%0.222CC..EExtended strand (participates in β ladder)trans-79.5125.3163.2-76.7172.9000109K133 N138 H159 L160 L177 A182 L185 V196K133-L151 HydrophobicContact CB-CB 4.04Å; K133-L151 VanDerWaalsContact CB-O 3.31Å; K133-L151 WeakPolarHBondContact CB-O 3.43Å; K133-L151 HydrophobicContact CD-CB 4.44Å; K133-L151 PolarHBondContact N-O 2.78Å; N138-L151 HydrophobicContact CB-CB 4.39Å; N138-L151 PolarHBondContact O-N 2.82Å; L151-H159 WeakPolarHBondContact CA-O 3.44Å; L151-L160 HydrophobicContact CD2-CD1 4.44Å; L151-L177 HydrophobicContact CD2-CD1 3.39Å; L151-A182 HydrophobicContact CD1-CB 4.28Å; L151-A182 HydrophobicContact CD2-CB 4.04Å; L151-L185 HydrophobicContact CB-CD2 4.24Å; L151-L185 HydrophobicContact CD1-CB 4.09Å; L151-L185 HydrophobicContact CD1-CD2 4.21Å; L151-L185 HydrophobicContact CG-CB 4.16Å; L151-L185 HydrophobicContact CG-CD2 3.64Å; L151-L185 HydrophobicContact CG-CG 4.44Å; L151-V196 HydrophobicContact CD2-CG1 3.98Å; L151-V196 HydrophobicContact CD2-CG2 4.42Å
152E96.8Very high95.9Very high1 Ų143.9 Ų43.91%0.00522%0.221CC..EExtended strand (participates in β ladder)trans-120154.3179.2-64.8-179.3-163.900111F131 L150 R154 D158 H159 S161 N174F131-E152 HydrophobicContact CB-CB 4.35Å; F131-E152 CarbonylContact O-C 3.2Å; F131-E152 WeakPolarHBondContact O-CA 3.41Å; F131-E152 VanDerWaalsContact O-CB 3.3Å; F131-E152 WeakPolarHBondContact O-CB 3.48Å; L150-E152 HydrophobicContact CD2-CG 3.74Å; L150-E152 HydrophobicContact CG-CG 3.88Å; E152-R154 IonicContact OE1-NH2 3.58Å; E152-R154 IonicContact OE2-CZ 3.01Å; E152-R154 IonicContact OE2-NE 2.69Å; E152-R154 PolarHBondContact OE2-NE 3.32Å; E152-R154 IonicContact OE2-NH2 2.64Å; E152-R154 PolarHBondContact OE2-NH2 2.79Å; E152-D158 CarbonylContact O-C 3.53Å; E152-D158 WeakPolarHBondContact O-CA 3.41Å; E152-H159 HydrophobicContact CB-CB 4.18Å; E152-H159 PolarHBondContact N-O 2.87Å; E152-H159 PolarHBondContact O-N 2.91Å; E152-S161 WeakPolarHBondContact OE1-CB 3.3Å; E152-S161 PolarHBondContact OE1-OG 2.87Å; E152-S161 PolarHBondContact OE2-OG 3.25Å; E152-N174 PolarHBondContact OE2-ND2 3.38Å
153R95.8Very high95.9Very high87 Ų8743.9 Ų43.933%0.32822%0.219SC..EExtended strand (participates in β ladder)trans-120.5109.6171-17773.982.8154.9-5.6109.4F131 K133 F156 Q157 D158 D181F131-R153 PolarHBondContact O-N 2.85Å; K133-R153 HydrophobicContact CB-CB 4.48Å; K133-R153 HydrophobicContact CG-CB 4.4Å; R153-F156 PolarHBondContact NH1-O 2.8Å; R153-Q157 WeakPolarHBondContact CA-O 3.46Å; R153-Q157 WeakPolarHBondContact CD-O 3.41Å; R153-D158 WeakPolarHBondContact CD-OD1 3.38Å; R153-D158 IonicContact CZ-OD1 2.98Å; R153-D158 IonicContact CZ-OD2 3.95Å; R153-D158 IonicContact NE-OD1 2.84Å; R153-D158 PolarHBondContact NE-OD1 3.12Å; R153-D158 IonicContact NH1-OD1 3.62Å; R153-D158 IonicContact NH2-OD1 3.31Å; R153-D158 PolarHBondContact NH2-OD1 3.25Å; R153-D158 IonicContact NH2-OD2 3.76Å; R153-D181 IonicContact CZ-OD1 3.93Å; R153-D181 IonicContact NH2-OD1 2.67Å; R153-D181 PolarHBondContact NH2-OD1 2.5Å
154R94.3Very high96Very high74 Ų7442.3 Ų42.328%0.27921%0.209SC..EExtended strand (participates in β ladder)trans-123132.1178.6-59.3-179.4-176.7-169.21.1109.1F131 E152 F156 Q157 N174F131-R154 HydrophobicContact CB-CG 3.97Å; F131-R154 HydrophobicContact CD2-CG 3.97Å; F131-R154 HydrophobicContact CG-CG 3.95Å; E152-R154 IonicContact OE1-NH2 3.58Å; E152-R154 IonicContact OE2-CZ 3.01Å; E152-R154 IonicContact OE2-NE 2.69Å; E152-R154 PolarHBondContact OE2-NE 3.32Å; E152-R154 IonicContact OE2-NH2 2.64Å; E152-R154 PolarHBondContact OE2-NH2 2.79Å; R154-F156 PolarHBondContact O-N 2.72Å; R154-F156 VanDerWaalsContact O-N 3.09Å; R154-Q157 PolarHBondContact N-O 2.93Å; R154-Q157 PolarHBondContact O-N 3.11Å; R154-Q157 VanDerWaalsContact O-O 3.13Å; R154-N174 PolarHBondContact NH2-ND2 3.33Å
155N92.2Very high96.2Very high151 Ų15139.5 Ų39.581%0.80718%0.178SC*.THydrogen-bonded Turntrans47.742.3178.1-58.4-26.2000113.4Q157N155-Q157 PolarHBondContact O-N 3.16Å; N155-Q157 VanDerWaalsContact O-N 3.15Å
156F90.9Very high96.2Very high189 Ų18947.9 Ų47.983%0.82921%0.206SC*.THydrogen-bonded Turntrans64.55.7-176.6-49.2-79.1000116.2R153 R154R153-F156 PolarHBondContact NH1-O 2.8Å; R154-F156 PolarHBondContact O-N 2.72Å; R154-F156 VanDerWaalsContact O-N 3.09Å
157Q95.6Very high96Very high111 Ų11147.6 Ų47.652%0.51921%0.212SC..EExtended strand (participates in β ladder)trans-103.8147.2173.3-66-175.7-18.300111.4R153 R154 N155 H159 T176R153-Q157 WeakPolarHBondContact CA-O 3.46Å; R153-Q157 WeakPolarHBondContact CD-O 3.41Å; R154-Q157 PolarHBondContact N-O 2.93Å; R154-Q157 PolarHBondContact O-N 3.11Å; R154-Q157 VanDerWaalsContact O-O 3.13Å; N155-Q157 PolarHBondContact O-N 3.16Å; N155-Q157 VanDerWaalsContact O-N 3.15Å; Q157-H159 PolarHBondContact O-CD2 2.59Å; Q157-T176 HydrophobicContact CB-CG2 4.28Å
158D96.9Very high95.7Very high2 Ų252.6 Ų52.61%0.01124%0.237CC..EExtended strand (participates in β ladder)trans-83.5138.5174-70.5-30.9000110.4K133 E152 R153 L177 T179 D181 A182K133-D158 WeakPolarHBondContact CD-OD1 3.36Å; K133-D158 VanDerWaalsContact CE-OD1 3.3Å; K133-D158 WeakPolarHBondContact CE-OD1 3.22Å; K133-D158 IonicContact NZ-OD1 2.83Å; K133-D158 PolarHBondContact NZ-OD1 3.04Å; K133-D158 IonicContact NZ-OD2 2.68Å; K133-D158 PolarHBondContact NZ-OD2 3.15Å; E152-D158 CarbonylContact O-C 3.53Å; E152-D158 WeakPolarHBondContact O-CA 3.41Å; R153-D158 WeakPolarHBondContact CD-OD1 3.38Å; R153-D158 IonicContact CZ-OD1 2.98Å; R153-D158 IonicContact CZ-OD2 3.95Å; R153-D158 IonicContact NE-OD1 2.84Å; R153-D158 PolarHBondContact NE-OD1 3.12Å; R153-D158 IonicContact NH1-OD1 3.62Å; R153-D158 IonicContact NH2-OD1 3.31Å; R153-D158 PolarHBondContact NH2-OD1 3.25Å; R153-D158 IonicContact NH2-OD2 3.76Å; D158-L177 HydrophobicContact CB-CB 4.17Å; D158-L177 HydrophobicContact CB-CD1 4.05Å; D158-L177 PolarHBondContact O-N 2.7Å; D158-T179 PolarHBondContact OD2-OG1 2.82Å; D158-D181 VanDerWaalsContact OD2-CA 3.29Å; D158-D181 WeakPolarHBondContact OD2-CA 3.42Å; D158-A182 HydrophobicContact CB-CB 4.43Å; D158-A182 PolarHBondContact OD2-N 2.97Å
159H97.6Very high95.5Very high19 Ų1953.3 Ų53.39%0.08824%0.24CC..EExtended strand (participates in β ladder)trans-128152.5177-69.4-108.9000110.1L151 E152 Q157 N174 I175 T176L151-H159 WeakPolarHBondContact CA-O 3.44Å; E152-H159 HydrophobicContact CB-CB 4.18Å; E152-H159 PolarHBondContact N-O 2.87Å; E152-H159 PolarHBondContact O-N 2.91Å; Q157-H159 PolarHBondContact O-CD2 2.59Å; H159-N174 PolarHBondContact ND1-OD1 3.35Å; H159-I175 CarbonylContact C-O 3.59Å; H159-I175 WeakPolarHBondContact CA-O 3.5Å; H159-I175 WeakPolarHBondContact CB-O 3.22Å; H159-T176 PolarHBondContact CE1-OG1 2.72Å
160L98Very high95.4Very high0 Ų056.4 Ų56.40%026%0.259CS..EExtended strand (participates in β ladder)trans-112.4124166.7-179.666.2000108.3A149 L151 W173 N174 I175 L177 L185 I194 V196 Y208A149-L160 HydrophobicContact CB-CD1 4.27Å; L151-L160 HydrophobicContact CD2-CD1 4.44Å; L160-W173 HydrophobicContact CB-CZ3 4.23Å; L160-W173 HydrophobicContact CD2-CH2 3.78Å; L160-W173 HydrophobicContact CD2-CZ3 4.01Å; L160-W173 HydrophobicContact CG-CH2 3.9Å; L160-W173 HydrophobicContact CG-CZ3 3.78Å; L160-W173 VanDerWaalsContact O-CZ3 3.3Å; L160-W173 WeakPolarHBondContact O-CZ3 3.47Å; L160-N174 WeakPolarHBondContact O-CA 3.22Å; L160-I175 HydrophobicContact CB-CD1 4.4Å; L160-I175 HydrophobicContact CB-CG1 3.99Å; L160-I175 HydrophobicContact CD2-CD1 4.39Å; L160-I175 PolarHBondContact N-O 3.27Å; L160-I175 PolarHBondContact O-N 2.8Å; L160-L177 HydrophobicContact CB-CD1 4.15Å; L160-L177 HydrophobicContact CB-CD2 3.86Å; L160-L177 HydrophobicContact CB-CG 4.1Å; L160-L185 HydrophobicContact CD1-CD2 4.25Å; L160-I194 HydrophobicContact CD1-CG2 4.5Å; L160-I194 HydrophobicContact CD2-CD1 4.29Å; L160-I194 HydrophobicContact CD2-CG2 4.19Å; L160-V196 HydrophobicContact CD1-CG2 4.4Å; L160-V196 HydrophobicContact CD2-CG2 4.11Å; L160-Y208 HydrophobicContact CD2-CD2 4.11Å; L160-Y208 HydrophobicContact CD2-CG 4.16Å
161S97.9Very high95.3Very high0 Ų060.2 Ų60.20%028%0.278CS..EExtended strand (participates in β ladder)trans-111.6142.7174.5-67.10000110.3A149 L150 E152 W173 N174A149-S161 CarbonylContact C-O 3.54Å; A149-S161 WeakPolarHBondContact CA-O 3.45Å; L150-S161 PolarHBondContact N-O 3.19Å; L150-S161 PolarHBondContact O-N 2.94Å; E152-S161 WeakPolarHBondContact OE1-CB 3.3Å; E152-S161 PolarHBondContact OE1-OG 2.87Å; E152-S161 PolarHBondContact OE2-OG 3.25Å; S161-W173 WeakPolarHBondContact CA-O 3.38Å; S161-N174 PolarHBondContact OG-ND2 3.38Å
162L98.1Very high95.2Very high2 Ų264 Ų641%0.0130%0.298CS..EExtended strand (participates in β ladder)trans-114.5130.2168.7-169.277.6000109.8Y147 L148 A149 L172 W173 W187 I194 V210Y147-L162 HydrophobicContact CD1-CD2 4.4Å; Y147-L162 HydrophobicContact CG-CD2 4.43Å; L148-L162 WeakPolarHBondContact O-CA 3.45Å; A149-L162 HydrophobicContact CB-CD1 4.45Å; L162-L172 HydrophobicContact CD2-CD1 3.85Å; L162-L172 HydrophobicContact CG-CD1 4.36Å; L162-L172 PolarHBondContact O-N 2.75Å; L162-W173 HydrophobicContact CB-CD2 3.76Å; L162-W173 HydrophobicContact CB-CE3 4.21Å; L162-W173 HydrophobicContact CB-CG 4.34Å; L162-W173 HydrophobicContact CB-CH2 3.92Å; L162-W173 HydrophobicContact CB-CZ2 3.44Å; L162-W173 VanDerWaalsContact CB-CZ2 3.44Å; L162-W173 HydrophobicContact CB-CZ3 4.28Å; L162-W173 HydrophobicContact CD1-CZ2 4.3Å; L162-W173 HydrophobicContact CD2-CZ2 3.85Å; L162-W173 VanDerWaalsContact CD2-NE1 3.31Å; L162-W173 HydrophobicContact CG-CZ2 4.07Å; L162-W173 PolarHBondContact N-O 3Å; L162-W187 HydrophobicContact CD1-CH2 3.63Å; L162-W187 HydrophobicContact CD1-CZ2 3.47Å; L162-W187 VanDerWaalsContact CD1-CZ2 3.47Å; L162-I194 HydrophobicContact CD1-CD1 4.35Å; L162-V210 HydrophobicContact CD2-CG2 4.2Å; L162-V210 WeakPolarHBondContact CD2-O 3.29Å
163F97.6Very high95.2Very high12 Ų1266 Ų665%0.05331%0.305CS..EExtended strand (participates in β ladder)trans-112.3143.9176.9-61.7-90.9000110.8L129 Y147 L148 L150 W169 T170 I171L129-F163 HydrophobicContact CD2-CD1 3.99Å; L129-F163 HydrophobicContact CD2-CD2 4.46Å; L129-F163 HydrophobicContact CD2-CE1 3.82Å; L129-F163 HydrophobicContact CD2-CE2 4.33Å; L129-F163 HydrophobicContact CD2-CG 4.29Å; L129-F163 HydrophobicContact CD2-CZ 4.01Å; Y147-F163 VanDerWaalsContact CA-O 3.23Å; Y147-F163 WeakPolarHBondContact CA-O 3.39Å; L148-F163 HydrophobicContact CB-CB 4.32Å; L148-F163 PolarHBondContact N-O 2.7Å; L148-F163 PolarHBondContact O-N 2.93Å; L150-F163 HydrophobicContact CB-CD2 4.3Å; L150-F163 HydrophobicContact CB-CE2 3.79Å; L150-F163 HydrophobicContact CD2-CE2 3.76Å; L150-F163 HydrophobicContact CD2-CZ 4.2Å; L150-F163 HydrophobicContact CG-CE2 4.44Å; F163-W169 VanDerWaalsContact CD1-O 3.24Å; F163-W169 WeakPolarHBondContact CD1-O 3.26Å; F163-T170 CarbonylContact C-O 3.6Å; F163-T170 VanDerWaalsContact CA-O 3.24Å; F163-T170 WeakPolarHBondContact CA-O 3.14Å; F163-I171 HydrophobicContact CD1-CB 4Å; F163-I171 HydrophobicContact CD1-CG1 4.39Å; F163-I171 HydrophobicContact CE1-CB 3.82Å; F163-I171 HydrophobicContact CE1-CD1 4.29Å; F163-I171 HydrophobicContact CE1-CG1 4.11Å; F163-I171 HydrophobicContact CZ-CD1 4.22Å; F163-I171 HydrophobicContact CZ-CG1 4.37Å
164D96.4Very high95.3Very high3 Ų364.2 Ų64.22%0.01630%0.302CS..EExtended strand (participates in β ladder)trans-92.6111.1166.4-166.2-41.8000109.2R146 Y147 R166 L167 W169 T170 L172R146-D164 IonicContact CZ-OD2 3.71Å; R146-D164 IonicContact NE-OD2 3.61Å; R146-D164 PolarHBondContact NE-OD2 3.45Å; R146-D164 IonicContact NH2-OD2 2.74Å; R146-D164 PolarHBondContact NH2-OD2 3.31Å; Y147-D164 HydrophobicContact CD1-CB 4.28Å; Y147-D164 HydrophobicContact CE1-CB 4.28Å; D164-R166 PolarHBondContact O-N 2.86Å; D164-R166 WeakPolarHBondContact OD1-CB 3.48Å; D164-R166 PolarHBondContact OD1-N 3.15Å; D164-L167 HydrophobicContact CB-CB 4.15Å; D164-L167 HydrophobicContact CB-CD1 4.31Å; D164-L167 HydrophobicContact CB-CG 4.38Å; D164-L167 PolarHBondContact O-N 3.39Å; D164-L167 PolarHBondContact OD1-N 3.33Å; D164-W169 VanDerWaalsContact O-CA 3.32Å; D164-W169 WeakPolarHBondContact O-CA 3.17Å; D164-W169 PolarHBondContact O-N 2.97Å; D164-W169 VanDerWaalsContact O-N 3.14Å; D164-T170 PolarHBondContact N-O 2.78Å; D164-L172 HydrophobicContact CB-CD1 4.06Å; D164-L172 HydrophobicContact CB-CD2 4.06Å; D164-L172 HydrophobicContact CB-CG 4.08Å
165C95.2Very high95.5Very high10 Ų1062.6 Ų62.67%0.06830%0.299CS..THydrogen-bonded Turntrans-66.3-26.7-177.7-53.40000112.1R146 W169R146-C165 WeakPolarHBondContact O-CB 3.41Å; R146-C165 PolarHBondContact O-N 3.49Å; R146-C165 PolarHBondContact O-SG 2.87Å; R146-C165 VanDerWaalsContact O-SG 3.42Å; C165-W169 HydrophobicContact CB-CH2 4.23Å; C165-W169 HydrophobicContact CB-CZ2 4.43Å; C165-W169 HydrophobicContact CB-CZ3 4.27Å
166R91.9Very high95.7Very high189 Ų18959.1 Ų59.171%0.71328%0.283SS*.THydrogen-bonded Turntrans-82.4-26.2-179.4-64.5-175.6176.8174.2-0.8112.6D164 Q168D164-R166 PolarHBondContact O-N 2.86Å; D164-R166 WeakPolarHBondContact OD1-CB 3.48Å; D164-R166 PolarHBondContact OD1-N 3.15Å; R166-Q168 VanDerWaalsContact C-N 3.31Å; R166-Q168 PolarHBondContact O-N 2.8Å
167L91.9Very high96Very high102 Ų10250.6 Ų50.653%0.53425%0.246SC..THydrogen-bonded Turntrans-9756.9176.5-61.5176.2000109.6D164 W169 T170D164-L167 HydrophobicContact CB-CB 4.15Å; D164-L167 HydrophobicContact CB-CD1 4.31Å; D164-L167 HydrophobicContact CB-CG 4.38Å; D164-L167 PolarHBondContact O-N 3.39Å; D164-L167 PolarHBondContact OD1-N 3.33Å; L167-W169 PolarHBondContact O-N 2.84Å; L167-W169 VanDerWaalsContact O-N 3.07Å; L167-T170 WeakPolarHBondContact CB-OG1 3.27Å; L167-T170 WeakPolarHBondContact O-CB 3.39Å; L167-T170 WeakPolarHBondContact O-CG2 3.32Å; L167-T170 PolarHBondContact O-N 2.91Å; L167-T170 PolarHBondContact O-OG1 3.47Å; L167-T170 VanDerWaalsContact O-OG1 3.07Å
168Q90.3Very high95.8Very high152 Ų15250.9 Ų50.971%0.7125%0.251SS*.THydrogen-bonded Turntrans48.142175.1-60.9-176.6-33.200114R166 T170R166-Q168 VanDerWaalsContact C-N 3.31Å; R166-Q168 PolarHBondContact O-N 2.8Å; Q168-T170 PolarHBondContact O-N 2.82Å
169W94.5Very high95.5Very high16 Ų1651.4 Ų51.46%0.06126%0.255CS..THydrogen-bonded Turntrans57.133.2179.1-49.585.5000113.3H105 L107 V118 L129 F141 L148 F163 D164 C165 L167H105-W169 HydrophobicContact CB-CZ2 3.78Å; H105-W169 AromaticContact CD2-NE1 3.94Å; H105-W169 AromaticContact CG-CZ2 3.87Å; L107-W169 HydrophobicContact CD1-CH2 4.02Å; L107-W169 HydrophobicContact CD1-CZ3 4.46Å; V118-W169 HydrophobicContact CB-CD2 4.18Å; V118-W169 HydrophobicContact CB-CG 4.5Å; V118-W169 HydrophobicContact CB-CZ2 4.38Å; V118-W169 HydrophobicContact CG1-CD2 3.82Å; V118-W169 HydrophobicContact CG1-CE3 4.3Å; V118-W169 HydrophobicContact CG1-CG 4.48Å; V118-W169 HydrophobicContact CG1-CH2 3.74Å; V118-W169 HydrophobicContact CG1-CZ2 3.2Å; V118-W169 HydrophobicContact CG1-CZ3 4.25Å; V118-W169 HydrophobicContact CG2-CD2 3.82Å; V118-W169 HydrophobicContact CG2-CE3 3.92Å; V118-W169 HydrophobicContact CG2-CG 4.22Å; V118-W169 HydrophobicContact CG2-CZ3 4.32Å; L129-W169 HydrophobicContact CD2-CB 4.41Å; F141-W169 AromaticContact CE1-CH2 3.83Å; F141-W169 HydrophobicContact CE1-CH2 3.83Å; F141-W169 AromaticContact CE1-CZ3 3.84Å; F141-W169 HydrophobicContact CE1-CZ3 3.84Å; F141-W169 HydrophobicContact CZ-CH2 4.06Å; F141-W169 HydrophobicContact CZ-CZ3 4.18Å; L148-W169 HydrophobicContact CB-CZ3 4.36Å; L148-W169 HydrophobicContact CD2-CE3 4.15Å; L148-W169 HydrophobicContact CD2-CZ3 3.84Å; F163-W169 VanDerWaalsContact CD1-O 3.24Å; F163-W169 WeakPolarHBondContact CD1-O 3.26Å; D164-W169 VanDerWaalsContact O-CA 3.32Å; D164-W169 WeakPolarHBondContact O-CA 3.17Å; D164-W169 PolarHBondContact O-N 2.97Å; D164-W169 VanDerWaalsContact O-N 3.14Å; C165-W169 HydrophobicContact CB-CH2 4.23Å; C165-W169 HydrophobicContact CB-CZ2 4.43Å; C165-W169 HydrophobicContact CB-CZ3 4.27Å; L167-W169 PolarHBondContact O-N 2.84Å; L167-W169 VanDerWaalsContact O-N 3.07Å
170T95.4Very high95.1Very high65 Ų6554.3 Ų54.340%0.39927%0.27SS..EExtended strand (participates in β ladder)trans-66.4140.9173.455.60000111.2F163 D164 L167 Q168F163-T170 CarbonylContact C-O 3.6Å; F163-T170 VanDerWaalsContact CA-O 3.24Å; F163-T170 WeakPolarHBondContact CA-O 3.14Å; D164-T170 PolarHBondContact N-O 2.78Å; L167-T170 WeakPolarHBondContact CB-OG1 3.27Å; L167-T170 WeakPolarHBondContact O-CB 3.39Å; L167-T170 WeakPolarHBondContact O-CG2 3.32Å; L167-T170 PolarHBondContact O-N 2.91Å; L167-T170 PolarHBondContact O-OG1 3.47Å; L167-T170 VanDerWaalsContact O-OG1 3.07Å; Q168-T170 PolarHBondContact O-N 2.82Å
171I96.2Very high94.9Very high80 Ų8056.8 Ų56.841%0.4128%0.284SS..EExtended strand (participates in β ladder)trans-74.9125.3172.9-163.6166.8000109.7F163 W173 N174F163-I171 HydrophobicContact CD1-CB 4Å; F163-I171 HydrophobicContact CD1-CG1 4.39Å; F163-I171 HydrophobicContact CE1-CB 3.82Å; F163-I171 HydrophobicContact CE1-CD1 4.29Å; F163-I171 HydrophobicContact CE1-CG1 4.11Å; F163-I171 HydrophobicContact CZ-CD1 4.22Å; F163-I171 HydrophobicContact CZ-CG1 4.37Å; I171-W173 WeakPolarHBondContact CG1-O 3.36Å; I171-N174 HydrophobicContact CD1-CB 3.89Å
172L96.5Very high94.8Very high78 Ų7856.8 Ų56.841%0.40828%0.284SS..EExtended strand (participates in β ladder)trans-84.7-42.5175.8-65.8-180000111.2Y147 L162 D164Y147-L172 HydrophobicContact CD1-CD1 3.75Å; Y147-L172 HydrophobicContact CE1-CD1 3.53Å; L162-L172 HydrophobicContact CD2-CD1 3.85Å; L162-L172 HydrophobicContact CG-CD1 4.36Å; L162-L172 PolarHBondContact O-N 2.75Å; D164-L172 HydrophobicContact CB-CD1 4.06Å; D164-L172 HydrophobicContact CB-CD2 4.06Å; D164-L172 HydrophobicContact CB-CG 4.08Å
173W97.3Very high94.6Very high45 Ų4558.9 Ų58.917%0.1730%0.296CS..EExtended strand (participates in β ladder)trans-158.3159.1175.450.3-102.4000110.6L160 S161 L162 I171 I175 I194 V210 G212L160-W173 HydrophobicContact CB-CZ3 4.23Å; L160-W173 HydrophobicContact CD2-CH2 3.78Å; L160-W173 HydrophobicContact CD2-CZ3 4.01Å; L160-W173 HydrophobicContact CG-CH2 3.9Å; L160-W173 HydrophobicContact CG-CZ3 3.78Å; L160-W173 VanDerWaalsContact O-CZ3 3.3Å; L160-W173 WeakPolarHBondContact O-CZ3 3.47Å; S161-W173 WeakPolarHBondContact CA-O 3.38Å; L162-W173 HydrophobicContact CB-CD2 3.76Å; L162-W173 HydrophobicContact CB-CE3 4.21Å; L162-W173 HydrophobicContact CB-CG 4.34Å; L162-W173 HydrophobicContact CB-CH2 3.92Å; L162-W173 HydrophobicContact CB-CZ2 3.44Å; L162-W173 VanDerWaalsContact CB-CZ2 3.44Å; L162-W173 HydrophobicContact CB-CZ3 4.28Å; L162-W173 HydrophobicContact CD1-CZ2 4.3Å; L162-W173 HydrophobicContact CD2-CZ2 3.85Å; L162-W173 VanDerWaalsContact CD2-NE1 3.31Å; L162-W173 HydrophobicContact CG-CZ2 4.07Å; L162-W173 PolarHBondContact N-O 3Å; I171-W173 WeakPolarHBondContact CG1-O 3.36Å; W173-I175 HydrophobicContact CE3-CD1 4.48Å; W173-I175 HydrophobicContact CE3-CG1 4.26Å; W173-I175 HydrophobicContact CE3-CG2 4.03Å; W173-I175 HydrophobicContact CZ3-CD1 3.91Å; W173-I175 HydrophobicContact CZ3-CG1 3.9Å; W173-I175 HydrophobicContact CZ3-CG2 4.47Å; W173-I194 HydrophobicContact CH2-CD1 4.17Å; W173-I194 HydrophobicContact CZ2-CD1 4.34Å; W173-V210 WeakPolarHBondContact CZ2-O 3.41Å; W173-V210 PolarHBondContact NE1-O 3.27Å; W173-G212 VanDerWaalsContact CZ2-CA 3.45Å
174N97.2Very high94.5Very high48 Ų4858.3 Ų58.326%0.25729%0.294SS..EExtended strand (participates in β ladder)trans-136.8128171.3178-74.2000107.4E152 R154 H159 L160 S161 I171E152-N174 PolarHBondContact OE2-ND2 3.38Å; R154-N174 PolarHBondContact NH2-ND2 3.33Å; H159-N174 PolarHBondContact ND1-OD1 3.35Å; L160-N174 WeakPolarHBondContact O-CA 3.22Å; S161-N174 PolarHBondContact OG-ND2 3.38Å; I171-N174 HydrophobicContact CD1-CB 3.89Å
175I97.3Very high94.5Very high41 Ų4158.1 Ų58.121%0.2129%0.293CS..EExtended strand (participates in β ladder)trans-123.7144.4177.964.6-178.7000109.6H159 L160 W173 Y208 G212H159-I175 CarbonylContact C-O 3.59Å; H159-I175 WeakPolarHBondContact CA-O 3.5Å; H159-I175 WeakPolarHBondContact CB-O 3.22Å; L160-I175 HydrophobicContact CB-CD1 4.4Å; L160-I175 HydrophobicContact CB-CG1 3.99Å; L160-I175 HydrophobicContact CD2-CD1 4.39Å; L160-I175 PolarHBondContact N-O 3.27Å; L160-I175 PolarHBondContact O-N 2.8Å; W173-I175 HydrophobicContact CE3-CD1 4.48Å; W173-I175 HydrophobicContact CE3-CG1 4.26Å; W173-I175 HydrophobicContact CE3-CG2 4.03Å; W173-I175 HydrophobicContact CZ3-CD1 3.91Å; W173-I175 HydrophobicContact CZ3-CG1 3.9Å; W173-I175 HydrophobicContact CZ3-CG2 4.47Å; I175-Y208 HydrophobicContact CD1-CD1 3.53Å; I175-Y208 HydrophobicContact CD1-CE1 3.6Å; I175-Y208 HydrophobicContact CD1-CG 4.41Å; I175-G212 WeakPolarHBondContact CD1-O 3.49Å
176T97.2Very high94.6Very high78 Ų7859.4 Ų59.448%0.47930%0.3SS..EExtended strand (participates in β ladder)trans-75135.1168.3-530000109.2Q157 H159Q157-T176 HydrophobicContact CB-CG2 4.28Å; H159-T176 PolarHBondContact CE1-OG1 2.72Å
177L96.7Very high94.9Very high9 Ų951.2 Ų51.25%0.04727%0.269CS..  trans-90.5137.3178.2-67170.1000110.7L151 D158 L160 T179 A182 V196 Y208L151-L177 HydrophobicContact CD2-CD1 3.39Å; D158-L177 HydrophobicContact CB-CB 4.17Å; D158-L177 HydrophobicContact CB-CD1 4.05Å; D158-L177 PolarHBondContact O-N 2.7Å; L160-L177 HydrophobicContact CB-CD1 4.15Å; L160-L177 HydrophobicContact CB-CD2 3.86Å; L160-L177 HydrophobicContact CB-CG 4.1Å; L177-T179 HydrophobicContact CB-CG2 4.25Å; L177-T179 PolarHBondContact O-N 3.46Å; L177-T179 VanDerWaalsContact O-N 3.09Å; L177-A182 HydrophobicContact CD1-CB 4.19Å; L177-V196 HydrophobicContact CD1-CG1 3.98Å; L177-V196 HydrophobicContact CD2-CG2 4.41Å; L177-Y208 HydrophobicContact CD2-CE1 4.16Å; L177-Y208 HydrophobicContact CD2-CE2 3.61Å; L177-Y208 WeakPolarHBondContact CD2-OH 3.47Å
178D91.7Very high95.1Very high117 Ų11746.3 Ų46.363%0.62624%0.244SC*.  trans-84.661167.7-175.930.9000110.6
179T90.8Very high95.4Very high14 Ų1441.7 Ų41.79%0.08623%0.227CC..  trans-125.2147.8176.456.40000108.9D158 L177 A182 V196D158-T179 PolarHBondContact OD2-OG1 2.82Å; L177-T179 HydrophobicContact CB-CG2 4.25Å; L177-T179 PolarHBondContact O-N 3.46Å; L177-T179 VanDerWaalsContact O-N 3.09Å; T179-A182 HydrophobicContact CG2-CB 4.25Å; T179-V196 HydrophobicContact CG2-CG1 4.43Å
180D89.5Confident95.3Very high79 Ų7943.2 Ų43.242%0.42224%0.236SC..SBendtrans-74.9-43.6175.3-68.9-16.9000110D198 R202D180-D198 PolarHBondContact N-OD2 2.94Å; D180-R202 HydrophobicContact CB-CG 4.14Å; D180-R202 WeakPolarHBondContact OD2-CD 3.43Å; D180-R202 VanDerWaalsContact OD2-CG 3.27Å; D180-R202 WeakPolarHBondContact OD2-CG 3.5Å; D180-R202 IonicContact OD2-CZ 3.75Å; D180-R202 IonicContact OD2-NE 2.71Å; D180-R202 PolarHBondContact OD2-NE 3.37Å; D180-R202 IonicContact OD2-NH2 3.97Å
181D92.8Very high95.3Very high53 Ų5340.7 Ų40.728%0.28322%0.223SC..SBendtrans-15981.3175.6-175.525.5000111.5K133 R153 D158 V183 D198 N199K133-D181 WeakPolarHBondContact CE-OD1 3.35Å; K133-D181 VanDerWaalsContact NZ-C 3.26Å; K133-D181 IonicContact NZ-OD1 2.67Å; K133-D181 PolarHBondContact NZ-OD1 3.08Å; R153-D181 IonicContact CZ-OD1 3.93Å; R153-D181 IonicContact NH2-OD1 2.67Å; R153-D181 PolarHBondContact NH2-OD1 2.5Å; D158-D181 VanDerWaalsContact OD2-CA 3.29Å; D158-D181 WeakPolarHBondContact OD2-CA 3.42Å; D181-V183 WeakPolarHBondContact O-CG1 3.48Å; D181-V183 PolarHBondContact O-N 3.29Å; D181-V183 VanDerWaalsContact O-N 3.13Å; D181-D198 WeakPolarHBondContact CA-OD1 3.01Å; D181-D198 PolarHBondContact N-OD1 3.35Å; D181-N199 HydrophobicContact CB-CB 4.34Å; D181-N199 WeakPolarHBondContact CB-ND2 3.49Å; D181-N199 PolarHBondContact O-N 2.79Å
182A95.8Very high95.3Very high0 Ų043.5 Ų43.50%023%0.229CC..  trans-53.1113.217700000113.5K133 L151 D158 L177 T179 V196 Y197K133-A182 VanDerWaalsContact CD-O 3.32Å; K133-A182 WeakPolarHBondContact CD-O 3.27Å; K133-A182 WeakPolarHBondContact CE-O 3.44Å; K133-A182 VanDerWaalsContact NZ-C 3.31Å; K133-A182 PolarHBondContact NZ-O 2.79Å; L151-A182 HydrophobicContact CD1-CB 4.28Å; L151-A182 HydrophobicContact CD2-CB 4.04Å; D158-A182 HydrophobicContact CB-CB 4.43Å; D158-A182 PolarHBondContact OD2-N 2.97Å; L177-A182 HydrophobicContact CD1-CB 4.19Å; T179-A182 HydrophobicContact CG2-CB 4.25Å; A182-V196 HydrophobicContact CB-CG1 3.65Å; A182-Y197 CarbonylContact C-O 3.54Å; A182-Y197 WeakPolarHBondContact CA-O 3.13Å
183V94.7Very high95.3Very high45 Ų4541.8 Ų41.827%0.27322%0.217SC..  trans-95.4-10.4-174.8-65.10000114C135 D181 Y197 D198 N199C135-V183 WeakPolarHBondContact CB-O 3.32Å; C135-V183 PolarHBondContact SG-O 2.76Å; D181-V183 WeakPolarHBondContact O-CG1 3.48Å; D181-V183 PolarHBondContact O-N 3.29Å; D181-V183 VanDerWaalsContact O-N 3.13Å; V183-Y197 HydrophobicContact CG2-CD2 3.62Å; V183-Y197 HydrophobicContact CG2-CE2 3.5Å; V183-Y197 VanDerWaalsContact CG2-CE2 3.5Å; V183-Y197 PolarHBondContact N-O 3.21Å; V183-D198 WeakPolarHBondContact CG2-O 3.37Å; V183-N199 HydrophobicContact CG1-CB 3.56Å
184G95.2Very high95.3Very high0 Ų039.6 Ų39.60%021%0.209CC..EExtended strand (participates in β ladder)trans-171164176.200000114.6N137 Y197N137-G184 WeakPolarHBondContact O-CA 3.18Å; G184-Y197 VanDerWaalsContact C-CE1 3.45Å; G184-Y197 WeakPolarHBondContact O-CD1 3.44Å; G184-Y197 WeakPolarHBondContact O-CE1 3.36Å; G184-Y197 PolarHBondContact O-N 3.36Å; G184-Y197 VanDerWaalsContact O-N 3.15Å
185L96.9Very high95.4Very high0 Ų037.3 Ų37.30%020%0.197CC..EExtended strand (participates in β ladder)trans-132.4148.117579.692.6000111.1N137 N138 A140 A149 L151 L160 I194 L195 V196N137-L185 PolarHBondContact O-N 2.85Å; N138-L185 VanDerWaalsContact O-CD2 3.3Å; N138-L185 WeakPolarHBondContact O-CD2 3.43Å; A140-L185 HydrophobicContact CB-CD1 3.49Å; A140-L185 VanDerWaalsContact CB-CD1 3.49Å; A140-L185 HydrophobicContact CB-CG 4.46Å; A149-L185 HydrophobicContact CB-CD1 3.69Å; A149-L185 HydrophobicContact CB-CD2 4.26Å; L151-L185 HydrophobicContact CB-CD2 4.24Å; L151-L185 HydrophobicContact CD1-CB 4.09Å; L151-L185 HydrophobicContact CD1-CD2 4.21Å; L151-L185 HydrophobicContact CG-CB 4.16Å; L151-L185 HydrophobicContact CG-CD2 3.64Å; L151-L185 HydrophobicContact CG-CG 4.44Å; L160-L185 HydrophobicContact CD1-CD2 4.25Å; L185-I194 HydrophobicContact CD1-CG2 4.28Å; L185-L195 CarbonylContact C-O 3.51Å; L185-L195 WeakPolarHBondContact CA-O 3.2Å; L185-V196 HydrophobicContact CB-CG2 4.25Å
186V96.8Very high95.4Very high36 Ų3635.4 Ų35.422%0.21819%0.187CC..EExtended strand (participates in β ladder)trans-144.3134.5177.2-174.50000110.4L195 Y197 V233V186-L195 PolarHBondContact N-O 3.08Å; V186-L195 PolarHBondContact O-N 2.95Å; V186-Y197 HydrophobicContact CG2-CE1 4.34Å; V186-V233 HydrophobicContact CG2-CG2 3.7Å
187W97.4Very high95.3Very high17 Ų1732.7 Ų32.76%0.06417%0.168CC..EExtended strand (participates in β ladder)trans-78.6145.5171.9-75.892.1000112.1A140 F141 C142 A149 L162 G191 Y193 I194 V210A140-W187 PolarHBondContact O-NE1 2.93Å; F141-W187 VanDerWaalsContact C-CD1 3.49Å; F141-W187 VanDerWaalsContact O-CD1 3.27Å; C142-W187 HydrophobicContact CB-CD2 3.97Å; C142-W187 HydrophobicContact CB-CE3 4.06Å; C142-W187 HydrophobicContact CB-CH2 3.91Å; C142-W187 HydrophobicContact CB-CZ2 3.81Å; C142-W187 HydrophobicContact CB-CZ3 4.04Å; A149-W187 HydrophobicContact CB-CZ2 3.8Å; L162-W187 HydrophobicContact CD1-CH2 3.63Å; L162-W187 HydrophobicContact CD1-CZ2 3.47Å; L162-W187 VanDerWaalsContact CD1-CZ2 3.47Å; W187-G191 WeakPolarHBondContact CZ3-O 3.48Å; W187-Y193 WeakPolarHBondContact CA-O 3.24Å; W187-I194 HydrophobicContact CD2-CG1 3.81Å; W187-I194 HydrophobicContact CE3-CD1 4.48Å; W187-I194 HydrophobicContact CE3-CG1 3.66Å; W187-I194 HydrophobicContact CH2-CD1 3.54Å; W187-I194 HydrophobicContact CH2-CG1 3.64Å; W187-I194 HydrophobicContact CZ2-CD1 3.62Å; W187-I194 HydrophobicContact CZ2-CG1 3.78Å; W187-I194 HydrophobicContact CZ3-CD1 4Å; W187-I194 HydrophobicContact CZ3-CG1 3.57Å; W187-V210 HydrophobicContact CH2-CB 4.43Å; W187-V210 HydrophobicContact CH2-CG2 3.98Å; W187-V210 HydrophobicContact CZ3-CB 4.21Å; W187-V210 HydrophobicContact CZ3-CG2 4.13Å
188S96.8Very high95.2Very high0 Ų032.2 Ų32.20%017%0.166CC..  trans-65.9147.5163.463.70000110.2P143 D190 G191 R192 Y193P143-S188 VanDerWaalsContact CG-O 3.29Å; P143-S188 WeakPolarHBondContact CG-O 3.47Å; S188-D190 VanDerWaalsContact CB-OD1 3.27Å; S188-D190 WeakPolarHBondContact CB-OD1 3.17Å; S188-D190 PolarHBondContact O-N 2.9Å; S188-D190 VanDerWaalsContact O-N 3.11Å; S188-D190 PolarHBondContact OG-OD1 3.05Å; S188-G191 PolarHBondContact O-N 2.94Å; S188-R192 PolarHBondContact OG-N 2.92Å; S188-Y193 PolarHBondContact N-O 2.91Å; S188-Y193 PolarHBondContact OG-N 2.91Å; S188-Y193 PolarHBondContact OG-O 3.05Å
189P95.7Very high95.1Very high54 Ų5427.9 Ų27.935%0.35114%0.142SC..THydrogen-bonded Turntrans-61.9-20.8-177.6-28.238.1000114.9P143 W235 S236P143-P189 WeakPolarHBondContact CB-O 3.16Å; P143-P189 VanDerWaalsContact CG-O 3.3Å; P143-P189 WeakPolarHBondContact CG-O 3.47Å; P189-W235 HydrophobicContact CG-CB 3.83Å; P189-S236 WeakPolarHBondContact CG-O 3.38Å
190D94Very high95Very high49 Ų4929.3 Ų29.326%0.26215%0.153SC..THydrogen-bonded Turntrans-91.8-0.1175.667.3-4000113.7S188 R192S188-D190 VanDerWaalsContact CB-OD1 3.27Å; S188-D190 WeakPolarHBondContact CB-OD1 3.17Å; S188-D190 PolarHBondContact O-N 2.9Å; S188-D190 VanDerWaalsContact O-N 3.11Å; S188-D190 PolarHBondContact OG-OD1 3.05Å; D190-R192 HydrophobicContact CB-CG 4.41Å; D190-R192 PolarHBondContact O-N 2.95Å; D190-R192 PolarHBondContact OD1-N 3.28Å; D190-R192 VanDerWaalsContact OD1-N 3.16Å; D190-R192 WeakPolarHBondContact OD2-CD 3.25Å; D190-R192 WeakPolarHBondContact OD2-CG 3.5Å; D190-R192 IonicContact OD2-CZ 3.76Å; D190-R192 IonicContact OD2-NE 2.59Å; D190-R192 PolarHBondContact OD2-NE 3.11Å; D190-R192 IonicContact OD2-NH1 3.05Å; D190-R192 IonicContact OD2-NH2 3.73Å; D190-R192 PolarHBondContact OD2-NH2 3.14Å; D190-R192 VanDerWaalsContact OD2-NH2 3.1Å
191G95.5Very high94.9Very high12 Ų1230.8 Ų30.812%0.12416%0.16CC..SBendtrans70.810.1177.500000115.5W187 S188W187-G191 WeakPolarHBondContact CZ3-O 3.48Å; S188-G191 PolarHBondContact O-N 2.94Å
192R95Very high94.7Very high139 Ų13931.9 Ų31.953%0.52516%0.16SC..SBendtrans-81.9-31.5-177.9-61.5-175.8-147.7158.824113.2S188 D190 V210S188-R192 PolarHBondContact OG-N 2.92Å; D190-R192 HydrophobicContact CB-CG 4.41Å; D190-R192 PolarHBondContact O-N 2.95Å; D190-R192 PolarHBondContact OD1-N 3.28Å; D190-R192 VanDerWaalsContact OD1-N 3.16Å; D190-R192 WeakPolarHBondContact OD2-CD 3.25Å; D190-R192 WeakPolarHBondContact OD2-CG 3.5Å; D190-R192 IonicContact OD2-CZ 3.76Å; D190-R192 IonicContact OD2-NE 2.59Å; D190-R192 PolarHBondContact OD2-NE 3.11Å; D190-R192 IonicContact OD2-NH1 3.05Å; D190-R192 IonicContact OD2-NH2 3.73Å; D190-R192 PolarHBondContact OD2-NH2 3.14Å; D190-R192 VanDerWaalsContact OD2-NH2 3.1Å; R192-V210 PolarHBondContact O-N 3.28Å
193Y97Very high94.6Very high41 Ų4132 Ų3216%0.16116%0.16CC..EExtended strand (participates in β ladder)trans-127.4149.7-170-50.1-65.4000112.3W187 S188 I207 Y208 L215 W235 D256 W259W187-Y193 WeakPolarHBondContact CA-O 3.24Å; S188-Y193 PolarHBondContact N-O 2.91Å; S188-Y193 PolarHBondContact OG-N 2.91Å; S188-Y193 PolarHBondContact OG-O 3.05Å; Y193-I207 HydrophobicContact CD1-CG2 4.16Å; Y193-I207 HydrophobicContact CG-CG2 4.28Å; Y193-Y208 CarbonylContact C-O 3.52Å; Y193-Y208 VanDerWaalsContact CA-O 3.26Å; Y193-Y208 WeakPolarHBondContact CA-O 3.2Å; Y193-L215 HydrophobicContact CD1-CD1 3.52Å; Y193-L215 HydrophobicContact CE1-CD1 3.49Å; Y193-L215 VanDerWaalsContact CE1-CD1 3.49Å; Y193-W235 HydrophobicContact CD2-CH2 4.48Å; Y193-D256 HydrophobicContact CE2-CB 4.43Å; Y193-W259 AromaticContact CD1-CZ2 3.94Å; Y193-W259 HydrophobicContact CD1-CZ2 3.94Å; Y193-W259 AromaticContact CD2-CH2 3.87Å; Y193-W259 HydrophobicContact CD2-CH2 3.87Å; Y193-W259 AromaticContact CD2-CZ2 3.92Å; Y193-W259 HydrophobicContact CD2-CZ2 3.92Å; Y193-W259 AromaticContact CE1-CZ2 3.97Å; Y193-W259 HydrophobicContact CE1-CZ2 3.97Å; Y193-W259 HydrophobicContact CE2-CH2 4.18Å; Y193-W259 AromaticContact CE2-CZ2 3.96Å; Y193-W259 HydrophobicContact CE2-CZ2 3.96Å; Y193-W259 HydrophobicContact CG-CH2 4.08Å; Y193-W259 AromaticContact CG-CZ2 3.91Å; Y193-W259 HydrophobicContact CG-CZ2 3.91Å; Y193-W259 AromaticContact CZ-CZ2 3.98Å
194I97.8Very high94.5Very high0 Ų031.9 Ų31.90%016%0.156CC..EExtended strand (participates in β ladder)trans-119.5120.2169.4-54167000106.7A149 L160 L162 W173 L185 W187 V196 Y208A149-I194 HydrophobicContact CB-CD1 4.17Å; L160-I194 HydrophobicContact CD1-CG2 4.5Å; L160-I194 HydrophobicContact CD2-CD1 4.29Å; L160-I194 HydrophobicContact CD2-CG2 4.19Å; L162-I194 HydrophobicContact CD1-CD1 4.35Å; W173-I194 HydrophobicContact CH2-CD1 4.17Å; W173-I194 HydrophobicContact CZ2-CD1 4.34Å; L185-I194 HydrophobicContact CD1-CG2 4.28Å; W187-I194 HydrophobicContact CD2-CG1 3.81Å; W187-I194 HydrophobicContact CE3-CD1 4.48Å; W187-I194 HydrophobicContact CE3-CG1 3.66Å; W187-I194 HydrophobicContact CH2-CD1 3.54Å; W187-I194 HydrophobicContact CH2-CG1 3.64Å; W187-I194 HydrophobicContact CZ2-CD1 3.62Å; W187-I194 HydrophobicContact CZ2-CG1 3.78Å; W187-I194 HydrophobicContact CZ3-CD1 4Å; W187-I194 HydrophobicContact CZ3-CG1 3.57Å; I194-V196 HydrophobicContact CG2-CG2 4.36Å; I194-Y208 PolarHBondContact N-O 2.81Å; I194-Y208 PolarHBondContact O-N 3.25Å
195L97.9Very high94.5Very high0 Ų031.9 Ų31.90%016%0.156CC..EExtended strand (participates in β ladder)trans-87.3132.3168.4174.867.7000109L185 V186 Y197 A205 I207 V233 W235 L242 L244L185-L195 CarbonylContact C-O 3.51Å; L185-L195 WeakPolarHBondContact CA-O 3.2Å; V186-L195 PolarHBondContact N-O 3.08Å; V186-L195 PolarHBondContact O-N 2.95Å; L195-Y197 HydrophobicContact CD2-CD1 4.49Å; L195-A205 HydrophobicContact CD1-CB 3.86Å; L195-I207 HydrophobicContact CD1-CG1 4.27Å; L195-V233 HydrophobicContact CD2-CB 4.03Å; L195-V233 HydrophobicContact CD2-CG1 4.02Å; L195-V233 HydrophobicContact CD2-CG2 4.44Å; L195-W235 HydrophobicContact CB-CZ2 4.06Å; L195-L242 HydrophobicContact CD1-CD2 3.9Å; L195-L242 HydrophobicContact CD2-CD1 3.78Å; L195-L242 HydrophobicContact CD2-CD2 3.78Å; L195-L242 HydrophobicContact CD2-CG 4.39Å; L195-L242 HydrophobicContact CG-CD2 4.36Å; L195-L244 HydrophobicContact CD2-CD2 4.25Å
196V97.7Very high94.5Very high0 Ų032 Ų320%016%0.157CC..EExtended strand (participates in β ladder)trans-121.3132.7166.3179.50000108.2L151 L160 L177 T179 A182 L185 I194 S206 Y208L151-V196 HydrophobicContact CD2-CG1 3.98Å; L151-V196 HydrophobicContact CD2-CG2 4.42Å; L160-V196 HydrophobicContact CD1-CG2 4.4Å; L160-V196 HydrophobicContact CD2-CG2 4.11Å; L177-V196 HydrophobicContact CD1-CG1 3.98Å; L177-V196 HydrophobicContact CD2-CG2 4.41Å; T179-V196 HydrophobicContact CG2-CG1 4.43Å; A182-V196 HydrophobicContact CB-CG1 3.65Å; L185-V196 HydrophobicContact CB-CG2 4.25Å; I194-V196 HydrophobicContact CG2-CG2 4.36Å; V196-S206 PolarHBondContact N-O 3.26Å; V196-S206 PolarHBondContact O-N 3.16Å; V196-Y208 HydrophobicContact CB-CE2 4.15Å; V196-Y208 HydrophobicContact CG2-CD2 4.09Å; V196-Y208 HydrophobicContact CG2-CE2 4.02Å
197Y95.7Very high94.6Very high21 Ų2130.2 Ų30.28%0.08215%0.146CC..EExtended strand (participates in β ladder)trans-128.3146.8-178.560.3-84000112.3N137 A182 V183 G184 V186 L195 K204 I230 V233N137-Y197 PolarHBondContact ND2-OH 2.83Å; A182-Y197 CarbonylContact C-O 3.54Å; A182-Y197 WeakPolarHBondContact CA-O 3.13Å; V183-Y197 HydrophobicContact CG2-CD2 3.62Å; V183-Y197 HydrophobicContact CG2-CE2 3.5Å; V183-Y197 VanDerWaalsContact CG2-CE2 3.5Å; V183-Y197 PolarHBondContact N-O 3.21Å; G184-Y197 VanDerWaalsContact C-CE1 3.45Å; G184-Y197 WeakPolarHBondContact O-CD1 3.44Å; G184-Y197 WeakPolarHBondContact O-CE1 3.36Å; G184-Y197 PolarHBondContact O-N 3.36Å; G184-Y197 VanDerWaalsContact O-N 3.15Å; V186-Y197 HydrophobicContact CG2-CE1 4.34Å; L195-Y197 HydrophobicContact CD2-CD1 4.49Å; Y197-K204 WeakPolarHBondContact CA-O 3.46Å; Y197-I230 HydrophobicContact CD2-CB 4.47Å; Y197-I230 HydrophobicContact CD2-CG2 4.35Å; Y197-V233 HydrophobicContact CD1-CG1 4Å; Y197-V233 HydrophobicContact CD1-CG2 4.28Å; Y197-V233 HydrophobicContact CE1-CG1 4.22Å; Y197-V233 HydrophobicContact CE1-CG2 3.79Å; Y197-V233 HydrophobicContact CG-CG1 4.2Å
198D93.8Very high94.6Very high0 Ų029.9 Ų29.90%015%0.145CC..  trans-86.9172.8-174.3-143.8-34.2000112.5D180 D181 V183 R202 K204D180-D198 PolarHBondContact N-OD2 2.94Å; D181-D198 WeakPolarHBondContact CA-OD1 3.01Å; D181-D198 PolarHBondContact N-OD1 3.35Å; V183-D198 WeakPolarHBondContact CG2-O 3.37Å; D198-R202 HydrophobicContact CB-CB 4.01Å; D198-K204 HydrophobicContact CB-CB 4.07Å; D198-K204 PolarHBondContact N-O 2.54Å
199N90.6Very high94.6Very high25 Ų2531 Ų3113%0.13415%0.153CC..  trans-66.3175.4-175.874.233000114D181 V183 L201 R202D181-N199 HydrophobicContact CB-CB 4.34Å; D181-N199 WeakPolarHBondContact CB-ND2 3.49Å; D181-N199 PolarHBondContact O-N 2.79Å; V183-N199 HydrophobicContact CG1-CB 3.56Å; N199-L201 PolarHBondContact O-N 2.94Å; N199-L201 WeakPolarHBondContact OD1-CA 3.33Å; N199-L201 VanDerWaalsContact OD1-CB 3.27Å; N199-L201 WeakPolarHBondContact OD1-CB 3.41Å; N199-L201 PolarHBondContact OD1-N 3.48Å; N199-R202 PolarHBondContact O-N 2.79Å; N199-R202 VanDerWaalsContact O-N 3.09Å; N199-R202 PolarHBondContact OD1-N 2.97Å
200C88.7Confident94.6Very high45 Ų4530.9 Ų30.930%0.30415%0.151SC..THydrogen-bonded Turntrans-66.3-6.2-177.863.70000115.4G229 Y247C200-G229 PolarHBondContact O-N 2.93Å; C200-Y247 HydrophobicContact CB-CD2 3.85Å; C200-Y247 HydrophobicContact CB-CE2 3.31Å
201L87.9Confident94.7Very high109 Ų10931.2 Ų31.257%0.57117%0.166SC*.THydrogen-bonded Turntrans-99.4-9.5176.9-53.2177.7000112.7N199N199-L201 PolarHBondContact O-N 2.94Å; N199-L201 WeakPolarHBondContact OD1-CA 3.33Å; N199-L201 VanDerWaalsContact OD1-CB 3.27Å; N199-L201 WeakPolarHBondContact OD1-CB 3.41Å; N199-L201 PolarHBondContact OD1-N 3.48Å
202R88.8Confident94.6Very high76 Ų7631.1 Ų31.129%0.28717%0.165SC..  trans-134126.9-177.4-65.1-64.3-175.3-105.67.2111.2D180 D198 N199 K204 E226 G229D180-R202 HydrophobicContact CB-CG 4.14Å; D180-R202 WeakPolarHBondContact OD2-CD 3.43Å; D180-R202 VanDerWaalsContact OD2-CG 3.27Å; D180-R202 WeakPolarHBondContact OD2-CG 3.5Å; D180-R202 IonicContact OD2-CZ 3.75Å; D180-R202 IonicContact OD2-NE 2.71Å; D180-R202 PolarHBondContact OD2-NE 3.37Å; D180-R202 IonicContact OD2-NH2 3.97Å; D198-R202 HydrophobicContact CB-CB 4.01Å; N199-R202 PolarHBondContact O-N 2.79Å; N199-R202 VanDerWaalsContact O-N 3.09Å; N199-R202 PolarHBondContact OD1-N 2.97Å; R202-K204 PolarHBondContact O-N 3.18Å; R202-E226 IonicContact CZ-OE2 3.5Å; R202-E226 IonicContact NE-OE2 3.39Å; R202-E226 PolarHBondContact NE-OE2 2.79Å; R202-E226 IonicContact NH1-OE2 3.91Å; R202-E226 IonicContact NH2-OE2 3.9Å; R202-G229 WeakPolarHBondContact O-CA 3.24Å
203Y92.3Very high94.7Very high4 Ų431.6 Ų31.62%0.01617%0.171CC..  trans-94.877.6178.1-158.5-80000110.6Y218 C219 A220 Y221 L228 I230 S246 R252Y203-Y218 AromaticContact CE1-CD1 3.84Å; Y203-Y218 HydrophobicContact CE1-CD1 3.84Å; Y203-Y218 AromaticContact CE1-CE1 3.66Å; Y203-Y218 HydrophobicContact CE1-CE1 3.66Å; Y203-C219 WeakPolarHBondContact O-CA 3.18Å; Y203-C219 WeakPolarHBondContact O-CB 3.47Å; Y203-C219 PolarHBondContact O-SG 2.9Å; Y203-A220 HydrophobicContact CD1-CB 3.58Å; Y203-A220 VanDerWaalsContact CD1-N 3.26Å; Y203-A220 HydrophobicContact CE1-CB 3.45Å; Y203-A220 VanDerWaalsContact CE1-CB 3.45Å; Y203-A220 HydrophobicContact CG-CB 4.16Å; Y203-Y221 AromaticContact CD2-CE2 3.78Å; Y203-Y221 HydrophobicContact CD2-CE2 3.78Å; Y203-Y221 HydrophobicContact CG-CD2 4Å; Y203-Y221 AromaticContact CG-CE2 3.68Å; Y203-Y221 HydrophobicContact CG-CE2 3.68Å; Y203-L228 VanDerWaalsContact CD2-O 3.28Å; Y203-L228 WeakPolarHBondContact CD2-O 3.45Å; Y203-I230 HydrophobicContact CD1-CG1 4.48Å; Y203-I230 HydrophobicContact CD2-CG1 3.88Å; Y203-I230 HydrophobicContact CE1-CD1 4.38Å; Y203-I230 HydrophobicContact CE1-CG1 4.17Å; Y203-I230 HydrophobicContact CE2-CB 4.49Å; Y203-I230 HydrophobicContact CE2-CD1 4.47Å; Y203-I230 HydrophobicContact CE2-CG1 3.45Å; Y203-I230 VanDerWaalsContact CE2-CG1 3.45Å; Y203-I230 HydrophobicContact CG-CG1 4.39Å; Y203-S246 WeakPolarHBondContact CE2-OG 3.19Å; Y203-S246 VanDerWaalsContact CZ-OG 3.28Å; Y203-S246 PolarHBondContact OH-OG 3.11Å; Y203-R252 WeakPolarHBondContact OH-CD 3.41Å
204K93.5Very high94.7Very high42 Ų4233.7 Ų33.718%0.18318%0.182CC..  trans-126.8127.1173.7-69.2-178.6177.9178.80110.5Y197 D198 R202 T217Y197-K204 WeakPolarHBondContact CA-O 3.46Å; D198-K204 HydrophobicContact CB-CB 4.07Å; D198-K204 PolarHBondContact N-O 2.54Å; R202-K204 PolarHBondContact O-N 3.18Å; K204-T217 HydrophobicContact CB-CG2 4.24Å; K204-T217 HydrophobicContact CG-CG2 4.31Å
205A95.6Very high94.6Very high0 Ų036.8 Ų36.80%020%0.198CC..EExtended strand (participates in β ladder)trans-121.9106.8169.400000108.6L195 T217 Y218 I230 L244L195-A205 HydrophobicContact CD1-CB 3.86Å; A205-T217 CarbonylContact O-C 3.5Å; A205-T217 WeakPolarHBondContact O-CA 3.4Å; A205-Y218 PolarHBondContact N-O 3.02Å; A205-Y218 PolarHBondContact O-N 3.46Å; A205-I230 HydrophobicContact CB-CD1 3.61Å; A205-L244 HydrophobicContact CB-CD1 3.83Å
206S97Very high94.6Very high1 Ų138.1 Ų38.11%0.00721%0.208CC..EExtended strand (participates in β ladder)trans-102128.5-177.1-60.50000110.2V196 S216 T217V196-S206 PolarHBondContact N-O 3.26Å; V196-S206 PolarHBondContact O-N 3.16Å; S206-S216 WeakPolarHBondContact CA-O 3.46Å; S206-T217 PolarHBondContact OG-OG1 2.86Å
207I97.5Very high94.5Very high0 Ų040.6 Ų40.60%022%0.223CC..EExtended strand (participates in β ladder)trans-105.2128-179.6-59.488.8000109.1Y193 L195 L215 S216 W259Y193-I207 HydrophobicContact CD1-CG2 4.16Å; Y193-I207 HydrophobicContact CG-CG2 4.28Å; L195-I207 HydrophobicContact CD1-CG1 4.27Å; I207-L215 HydrophobicContact CG2-CD1 4.27Å; I207-L215 WeakPolarHBondContact O-CB 3.46Å; I207-L215 PolarHBondContact O-N 2.91Å; I207-S216 PolarHBondContact N-O 2.8Å; I207-W259 HydrophobicContact CB-CD2 4.29Å; I207-W259 HydrophobicContact CD1-CB 4.45Å; I207-W259 HydrophobicContact CD1-CD2 3.97Å; I207-W259 HydrophobicContact CD1-CE3 3.86Å; I207-W259 HydrophobicContact CD1-CG 4.21Å; I207-W259 HydrophobicContact CG1-CD2 3.88Å; I207-W259 HydrophobicContact CG1-CE3 3.71Å; I207-W259 HydrophobicContact CG1-CH2 4.41Å; I207-W259 HydrophobicContact CG1-CZ3 3.99Å; I207-W259 HydrophobicContact CG2-CD2 4.29Å; I207-W259 HydrophobicContact CG2-CH2 3.98Å; I207-W259 HydrophobicContact CG2-CZ2 3.64Å; I207-W259 HydrophobicContact CG2-CZ3 4.4Å
208Y97.6Very high94.4Very high9 Ų941.2 Ų41.24%0.03523%0.225CC..EExtended strand (participates in β ladder)trans-117.1146.4176.9-60.9-92.2000110.1L160 I175 L177 Y193 I194 V196 K213 H214L160-Y208 HydrophobicContact CD2-CD2 4.11Å; L160-Y208 HydrophobicContact CD2-CG 4.16Å; I175-Y208 HydrophobicContact CD1-CD1 3.53Å; I175-Y208 HydrophobicContact CD1-CE1 3.6Å; I175-Y208 HydrophobicContact CD1-CG 4.41Å; L177-Y208 HydrophobicContact CD2-CE1 4.16Å; L177-Y208 HydrophobicContact CD2-CE2 3.61Å; L177-Y208 WeakPolarHBondContact CD2-OH 3.47Å; Y193-Y208 CarbonylContact C-O 3.52Å; Y193-Y208 VanDerWaalsContact CA-O 3.26Å; Y193-Y208 WeakPolarHBondContact CA-O 3.2Å; I194-Y208 PolarHBondContact N-O 2.81Å; I194-Y208 PolarHBondContact O-N 3.25Å; V196-Y208 HydrophobicContact CB-CE2 4.15Å; V196-Y208 HydrophobicContact CG2-CD2 4.09Å; V196-Y208 HydrophobicContact CG2-CE2 4.02Å; Y208-K213 CarbonylContact C-O 3.51Å; Y208-K213 WeakPolarHBondContact CA-O 3.35Å; Y208-H214 HydrophobicContact CD1-CB 4.02Å; Y208-H214 HydrophobicContact CE1-CB 3.76Å; Y208-H214 AromaticContact CE1-CD2 3.78Å; Y208-H214 AromaticContact CZ-CD2 3.83Å
209S96.6Very high94.4Very high24 Ų2443.9 Ų43.917%0.16824%0.243CC..EExtended strand (participates in β ladder)trans-73.3159.6164.266.70000110.8G211 G212 K213S209-G211 PolarHBondContact O-N 3.25Å; S209-G211 PolarHBondContact OG-N 2.86Å; S209-G212 PolarHBondContact O-N 3.48Å; S209-K213 PolarHBondContact N-O 2.85Å; S209-K213 WeakPolarHBondContact OG-CB 3.48Å; S209-K213 PolarHBondContact OG-N 2.97Å; S209-K213 PolarHBondContact OG-O 3.26Å
210V95.8Very high94.5Very high51 Ų5144 Ų4431%0.30925%0.248SC..THydrogen-bonded Turntrans-53.9-24.5168.863.80000113.7Y147 L162 W173 W187 R192 G212Y147-V210 HydrophobicContact CD2-CG2 4.23Å; Y147-V210 HydrophobicContact CE2-CG2 4.31Å; L162-V210 HydrophobicContact CD2-CG2 4.2Å; L162-V210 WeakPolarHBondContact CD2-O 3.29Å; W173-V210 WeakPolarHBondContact CZ2-O 3.41Å; W173-V210 PolarHBondContact NE1-O 3.27Å; W187-V210 HydrophobicContact CH2-CB 4.43Å; W187-V210 HydrophobicContact CH2-CG2 3.98Å; W187-V210 HydrophobicContact CZ3-CB 4.21Å; W187-V210 HydrophobicContact CZ3-CG2 4.13Å; R192-V210 PolarHBondContact O-N 3.28Å; V210-G212 PolarHBondContact O-N 2.73Å
211G95.7Very high94.5Very high57 Ų5743.8 Ų43.859%0.58824%0.241SC*.THydrogen-bonded Turntrans-79.83.3175.300000114.9S209 K213S209-G211 PolarHBondContact O-N 3.25Å; S209-G211 PolarHBondContact OG-N 2.86Å; G211-K213 VanDerWaalsContact C-N 3.28Å; G211-K213 PolarHBondContact O-N 3.38Å
212G95.1Very high94.3Very high10 Ų1045.7 Ų45.710%0.10325%0.245CC..SBendtrans82.2-0.9-178.700000114.6W173 I175 S209 V210 H214W173-G212 VanDerWaalsContact CZ2-CA 3.45Å; I175-G212 WeakPolarHBondContact CD1-O 3.49Å; S209-G212 PolarHBondContact O-N 3.48Å; V210-G212 PolarHBondContact O-N 2.73Å; G212-H214 PolarHBondContact O-N 2.99Å
213K96.6Very high93.6Very high148 Ų14847.4 Ų47.464%0.64327%0.266SS*.  trans-71.5126.2174.8-176.3-176.5176.4-176.80110.3Y208 S209 G211 L215Y208-K213 CarbonylContact C-O 3.51Å; Y208-K213 WeakPolarHBondContact CA-O 3.35Å; S209-K213 PolarHBondContact N-O 2.85Å; S209-K213 WeakPolarHBondContact OG-CB 3.48Å; S209-K213 PolarHBondContact OG-N 2.97Å; S209-K213 PolarHBondContact OG-O 3.26Å; G211-K213 VanDerWaalsContact C-N 3.28Å; G211-K213 PolarHBondContact O-N 3.38Å; K213-L215 HydrophobicContact CD-CD2 4.27Å; K213-L215 HydrophobicContact CG-CD2 4.35Å
214H97.2Very high92.8Very high86 Ų8653.3 Ų53.340%0.39830%0.302SS..EExtended strand (participates in β ladder)trans-65.6128.5166.5177.8-91.9000110.4Y208 G212 S216 T217Y208-H214 HydrophobicContact CD1-CB 4.02Å; Y208-H214 HydrophobicContact CE1-CB 3.76Å; Y208-H214 AromaticContact CE1-CD2 3.78Å; Y208-H214 AromaticContact CZ-CD2 3.83Å; G212-H214 PolarHBondContact O-N 2.99Å; H214-S216 PolarHBondContact NE2-O 3.06Å; H214-T217 PolarHBondContact CE1-OG1 2.96Å; H214-T217 PolarHBondContact NE2-OG1 3.26Å
215L96.3Very high91.8Very high65 Ų6556.5 Ų56.534%0.3432%0.318SS..EExtended strand (participates in β ladder)trans-105.6-45.9-177-59.2-178.1000112.1Y193 I207 K213Y193-L215 HydrophobicContact CD1-CD1 3.52Å; Y193-L215 HydrophobicContact CE1-CD1 3.49Å; Y193-L215 VanDerWaalsContact CE1-CD1 3.49Å; I207-L215 HydrophobicContact CG2-CD1 4.27Å; I207-L215 WeakPolarHBondContact O-CB 3.46Å; I207-L215 PolarHBondContact O-N 2.91Å; K213-L215 HydrophobicContact CD-CD2 4.27Å; K213-L215 HydrophobicContact CG-CD2 4.35Å
216S96.4Very high90.3Very high28 Ų2860 Ų6020%0.19634%0.335CS..EExtended strand (participates in β ladder)trans-161.7153.6-178.3-173.50000110.9S206 I207 H214S206-S216 WeakPolarHBondContact CA-O 3.46Å; I207-S216 PolarHBondContact N-O 2.8Å; H214-S216 PolarHBondContact NE2-O 3.06Å
217T95.4Very high89.1Confident52 Ų5266 Ų6632%0.31937%0.366SS..EExtended strand (participates in β ladder)trans-121.9117.5165.9-60.30000108.2K204 A205 S206 H214K204-T217 HydrophobicContact CB-CG2 4.24Å; K204-T217 HydrophobicContact CG-CG2 4.31Å; A205-T217 CarbonylContact O-C 3.5Å; A205-T217 WeakPolarHBondContact O-CA 3.4Å; S206-T217 PolarHBondContact OG-OG1 2.86Å; H214-T217 PolarHBondContact CE1-OG1 2.96Å; H214-T217 PolarHBondContact NE2-OG1 3.26Å
218Y95Very high88.6Confident33 Ų3369.9 Ų69.913%0.12939%0.386CS..EExtended strand (participates in β ladder)trans-88.5126.8173.3-178.5-104.6000110.6Y203 A205 A220 L244 R252 L254 C261Y203-Y218 AromaticContact CE1-CD1 3.84Å; Y203-Y218 HydrophobicContact CE1-CD1 3.84Å; Y203-Y218 AromaticContact CE1-CE1 3.66Å; Y203-Y218 HydrophobicContact CE1-CE1 3.66Å; A205-Y218 PolarHBondContact N-O 3.02Å; A205-Y218 PolarHBondContact O-N 3.46Å; Y218-A220 HydrophobicContact CE1-CB 4.22Å; Y218-L244 HydrophobicContact CD1-CD1 3.76Å; Y218-L244 HydrophobicContact CE1-CD1 4.27Å; Y218-R252 HydrophobicContact CE1-CB 4.49Å; Y218-R252 WeakPolarHBondContact OH-CD 3.33Å; Y218-L254 HydrophobicContact CD1-CD1 3.88Å; Y218-L254 HydrophobicContact CD1-CD2 3.91Å; Y218-L254 HydrophobicContact CD1-CG 4.45Å; Y218-L254 HydrophobicContact CD2-CD1 4.22Å; Y218-L254 HydrophobicContact CD2-CD2 3.72Å; Y218-L254 HydrophobicContact CE1-CD2 3.88Å; Y218-L254 HydrophobicContact CE2-CD2 3.73Å; Y218-L254 HydrophobicContact CG-CD1 3.65Å; Y218-L254 HydrophobicContact CG-CD2 3.83Å; Y218-L254 HydrophobicContact CG-CG 4.4Å; Y218-C261 HydrophobicContact CE2-CB 3.77Å; Y218-C261 WeakPolarHBondContact OH-CB 3.32Å
219C93.7Very high88.3Confident56 Ų5669.5 Ų69.538%0.37838%0.384SS..  trans-128.6129.3169.1-176.30000109.2Y203 Y221Y203-C219 WeakPolarHBondContact O-CA 3.18Å; Y203-C219 WeakPolarHBondContact O-CB 3.47Å; Y203-C219 PolarHBondContact O-SG 2.9Å; C219-Y221 VanDerWaalsContact C-N 3.31Å; C219-Y221 PolarHBondContact SG-O 2.82Å
220A91.4Very high88.1Confident29 Ų2968.6 Ų68.624%0.2438%0.378CS..SBendtrans-80.9-12.6-17900000113.8Y203 Y218Y203-A220 HydrophobicContact CD1-CB 3.58Å; Y203-A220 VanDerWaalsContact CD1-N 3.26Å; Y203-A220 HydrophobicContact CE1-CB 3.45Å; Y203-A220 VanDerWaalsContact CE1-CB 3.45Å; Y203-A220 HydrophobicContact CG-CB 4.16Å; Y218-A220 HydrophobicContact CE1-CB 4.22Å
221Y89.6Confident88Confident40 Ų4068.8 Ų68.816%0.15737%0.374CS..SBendtrans-120.4155.9-173.1-52.2-69.4000110.7Y203 C219 Q225 L227 L228 D248Y203-Y221 AromaticContact CD2-CE2 3.78Å; Y203-Y221 HydrophobicContact CD2-CE2 3.78Å; Y203-Y221 HydrophobicContact CG-CD2 4Å; Y203-Y221 AromaticContact CG-CE2 3.68Å; Y203-Y221 HydrophobicContact CG-CE2 3.68Å; C219-Y221 VanDerWaalsContact C-N 3.31Å; C219-Y221 PolarHBondContact SG-O 2.82Å; Y221-Q225 WeakPolarHBondContact CB-O 3.5Å; Y221-L227 WeakPolarHBondContact CE2-O 3.41Å; Y221-L228 WeakPolarHBondContact CE2-O 3.49Å; Y221-D248 WeakPolarHBondContact OH-CB 3.31Å; Y221-D248 PolarHBondContact OH-OD2 2.81Å
222K82.7Confident88Confident148 Ų14866.5 Ų66.564%0.64335%0.35SS*.  trans-68.4153.8168.2-65.1-176.9179.9-177.80108.8T224 Q225K222-T224 PolarHBondContact O-N 2.91Å; K222-Q225 WeakPolarHBondContact O-CA 3.45Å; K222-Q225 PolarHBondContact O-N 2.97Å
223P75.7Confident88Confident112 Ų11266.9 Ų66.973%0.72735%0.35SS*.G310 helixtrans-54-23.2179.2-27.835.1000114.7Q225P223-Q225 VanDerWaalsContact C-N 3.3Å; P223-Q225 PolarHBondContact O-N 2.84Å
224T75.5Confident88Confident128 Ų12860.7 Ų60.779%0.78533%0.325SS*.G310 helixtrans-82.1-3.9176.554.40000114.2K222K222-T224 PolarHBondContact O-N 2.91Å
225Q72.5Confident88Confident109 Ų10957.6 Ų57.651%0.50931%0.31SS..G310 helixtrans-128.540.1-172.1-65.6-177.8-20.400111.4Y221 K222 P223 L227Y221-Q225 WeakPolarHBondContact CB-O 3.5Å; K222-Q225 WeakPolarHBondContact O-CA 3.45Å; K222-Q225 PolarHBondContact O-N 2.97Å; P223-Q225 VanDerWaalsContact C-N 3.3Å; P223-Q225 PolarHBondContact O-N 2.84Å; Q225-L227 PolarHBondContact O-N 2.82Å
226E62.4Low88Confident75 Ų7554.6 Ų54.635%0.3530%0.295SS..  trans-71.473179.2-67-176.6171.700112.2R202R202-E226 IonicContact CZ-OE2 3.5Å; R202-E226 IonicContact NE-OE2 3.39Å; R202-E226 PolarHBondContact NE-OE2 2.79Å; R202-E226 IonicContact NH1-OE2 3.91Å; R202-E226 IonicContact NH2-OE2 3.9Å
227L72.4Confident87.8Confident126 Ų12656 Ų5666%0.6630%0.303SS*.  trans-129.3134.5179.9-61.5171000109.2Y221 Q225Y221-L227 WeakPolarHBondContact CE2-O 3.41Å; Q225-L227 PolarHBondContact O-N 2.82Å
228L86.9Confident87.7Confident82 Ų8257 Ų5743%0.42931%0.309SS..  trans67.4110.3174.4-54.8179.9000114.7Y203 Y221 D248Y203-L228 VanDerWaalsContact CD2-O 3.28Å; Y203-L228 WeakPolarHBondContact CD2-O 3.45Å; Y221-L228 WeakPolarHBondContact CE2-O 3.49Å; L228-D248 HydrophobicContact CD1-CB 4.07Å
229G90.6Very high87.6Confident0 Ų055.4 Ų55.40%030%0.303CS..  trans-85-161.4-176.900000115.4C200 R202 Y247C200-G229 PolarHBondContact O-N 2.93Å; R202-G229 WeakPolarHBondContact O-CA 3.24Å; G229-Y247 WeakPolarHBondContact O-CD2 3.37Å; G229-Y247 PolarHBondContact O-N 2.8Å
230I93.9Very high87.6Confident6 Ų658 Ų583%0.03131%0.309CS..EExtended strand (participates in β ladder)trans-88.7138.1178.2-61.5164.8000109.1Y197 Y203 A205 V233 L244Y197-I230 HydrophobicContact CD2-CB 4.47Å; Y197-I230 HydrophobicContact CD2-CG2 4.35Å; Y203-I230 HydrophobicContact CD1-CG1 4.48Å; Y203-I230 HydrophobicContact CD2-CG1 3.88Å; Y203-I230 HydrophobicContact CE1-CD1 4.38Å; Y203-I230 HydrophobicContact CE1-CG1 4.17Å; Y203-I230 HydrophobicContact CE2-CB 4.49Å; Y203-I230 HydrophobicContact CE2-CD1 4.47Å; Y203-I230 HydrophobicContact CE2-CG1 3.45Å; Y203-I230 VanDerWaalsContact CE2-CG1 3.45Å; Y203-I230 HydrophobicContact CG-CG1 4.39Å; A205-I230 HydrophobicContact CB-CD1 3.61Å; I230-V233 HydrophobicContact CG2-CG1 3.57Å; I230-L244 HydrophobicContact CD1-CD1 4.29Å; I230-L244 HydrophobicContact CD1-CD2 4.48Å; I230-L244 HydrophobicContact CG2-CD2 4.46Å
231K93.6Very high87.8Confident54 Ų5458 Ų5824%0.23531%0.305CS..EExtended strand (participates in β ladder)trans-113-40.7-177.3-170.7169.8-164.2166.50113.1G245 Y247 V356 D375K231-G245 WeakPolarHBondContact CA-O 3.32Å; K231-G245 PolarHBondContact N-O 2.81Å; K231-Y247 HydrophobicContact CB-CD2 3.9Å; K231-Y247 HydrophobicContact CB-CE2 3.71Å; K231-Y247 HydrophobicContact CB-CG 4.42Å; K231-Y247 HydrophobicContact CD-CD1 4.1Å; K231-Y247 HydrophobicContact CD-CE1 3.74Å; K231-Y247 HydrophobicContact CD-CE2 4.3Å; K231-Y247 HydrophobicContact CG-CE1 4.29Å; K231-Y247 HydrophobicContact CG-CE2 3.99Å; K231-V356 PolarHBondContact NZ-O 3.42Å; K231-D375 WeakPolarHBondContact CE-OD2 3.25Å; K231-D375 IonicContact NZ-OD2 3.63Å; K231-D375 PolarHBondContact NZ-OD2 2.92Å
232S94.9Very high88.1Confident10 Ų1056.1 Ų56.17%0.0730%0.298CS..EExtended strand (participates in β ladder)trans-136.7150.7176.161.10000110.6G245 I358 T361S232-G245 PolarHBondContact N-O 2.83Å; S232-G245 PolarHBondContact O-N 3.18Å; S232-G245 WeakPolarHBondContact OG-CA 3.41Å; S232-I358 PolarHBondContact OG-O 3.29Å; S232-T361 WeakPolarHBondContact CB-OG1 3.34Å; S232-T361 WeakPolarHBondContact OG-CG2 3.38Å; S232-T361 PolarHBondContact OG-OG1 2.85Å; S232-T361 VanDerWaalsContact OG-OG1 3.06Å
233V96.3Very high88.8Confident17 Ų1749 Ų4910%0.10327%0.267CS..EExtended strand (participates in β ladder)trans-136.7139.2179.3-60.90000109V186 L195 Y197 I230 A243 L244V186-V233 HydrophobicContact CG2-CG2 3.7Å; L195-V233 HydrophobicContact CD2-CB 4.03Å; L195-V233 HydrophobicContact CD2-CG1 4.02Å; L195-V233 HydrophobicContact CD2-CG2 4.44Å; Y197-V233 HydrophobicContact CD1-CG1 4Å; Y197-V233 HydrophobicContact CD1-CG2 4.28Å; Y197-V233 HydrophobicContact CE1-CG1 4.22Å; Y197-V233 HydrophobicContact CE1-CG2 3.79Å; Y197-V233 HydrophobicContact CG-CG1 4.2Å; I230-V233 HydrophobicContact CG2-CG1 3.57Å; V233-A243 CarbonylContact C-O 3.4Å; V233-A243 WeakPolarHBondContact CA-O 3.49Å; V233-L244 HydrophobicContact CB-CD2 4.32Å; V233-L244 HydrophobicContact CG1-CD2 3.66Å
234S96.6Very high89.9Confident18 Ų1843.7 Ų43.713%0.12623%0.232CC..EExtended strand (participates in β ladder)trans-151.8125.6-179.7-163.30000110.6A243 T361 F363S234-A243 PolarHBondContact N-O 3.41Å; S234-A243 PolarHBondContact O-N 3.21Å; S234-T361 WeakPolarHBondContact CB-O 3.48Å; S234-T361 PolarHBondContact OG-O 3.29Å; S234-F363 WeakPolarHBondContact O-CE2 3.4Å
235W96.8Very high90.9Very high22 Ų2237.6 Ų37.68%0.08320%0.195CC..EExtended strand (participates in β ladder)trans-85.4140.7171.7-72.696.5000110.1P189 Y193 L195 L242 W259 F363P189-W235 HydrophobicContact CG-CB 3.83Å; Y193-W235 HydrophobicContact CD2-CH2 4.48Å; L195-W235 HydrophobicContact CB-CZ2 4.06Å; W235-L242 HydrophobicContact CD2-CB 4.34Å; W235-L242 HydrophobicContact CD2-CD1 3.91Å; W235-L242 HydrophobicContact CE3-CB 3.96Å; W235-L242 HydrophobicContact CE3-CD1 4.4Å; W235-L242 HydrophobicContact CG-CD1 4.15Å; W235-L242 HydrophobicContact CH2-CB 4.35Å; W235-L242 HydrophobicContact CH2-CD2 4.25Å; W235-L242 HydrophobicContact CZ2-CD1 4.36Å; W235-L242 HydrophobicContact CZ2-CD2 4.15Å; W235-L242 HydrophobicContact CZ3-CB 3.97Å; W235-W259 AromaticContact CH2-CH2 3.41Å; W235-W259 HydrophobicContact CH2-CH2 3.41Å; W235-W259 VanDerWaalsContact CH2-CH2 3.41Å; W235-W259 AromaticContact CH2-CZ3 3.48Å; W235-W259 HydrophobicContact CH2-CZ3 3.48Å; W235-W259 VanDerWaalsContact CH2-CZ3 3.48Å; W235-W259 AromaticContact CZ3-CH2 3.77Å; W235-W259 HydrophobicContact CZ3-CH2 3.77Å; W235-W259 AromaticContact CZ3-CZ3 3.8Å; W235-W259 HydrophobicContact CZ3-CZ3 3.8Å; W235-F363 WeakPolarHBondContact O-CD2 3.46Å
236S95.5Very high91.9Very high2 Ų232.4 Ų32.41%0.01417%0.171CC..  trans-61.6146.6163.657.80000110.2P189 T238 G239 Q240 L241P189-S236 WeakPolarHBondContact CG-O 3.38Å; S236-T238 PolarHBondContact O-N 3.14Å; S236-T238 PolarHBondContact OG-OG1 3.17Å; S236-G239 PolarHBondContact O-N 3.08Å; S236-Q240 PolarHBondContact OG-N 2.92Å; S236-L241 WeakPolarHBondContact CB-O 2.97Å; S236-L241 PolarHBondContact N-O 3.28Å; S236-L241 WeakPolarHBondContact OG-CA 3.26Å; S236-L241 PolarHBondContact OG-N 3.07Å; S236-L241 PolarHBondContact OG-O 3.23Å
237P93.2Very high93.4Very high56 Ų5631.1 Ų31.136%0.36416%0.163SC..THydrogen-bonded Turntrans-56.9-26.2179.8-25.733.1000114.3G239 S364 S365P237-G239 VanDerWaalsContact C-N 3.33Å; P237-S364 WeakPolarHBondContact CG-O 3.41Å; P237-S365 WeakPolarHBondContact CG-O 3.38Å
238T91.9Very high94.3Very high73 Ų7326.5 Ų26.545%0.44814%0.139SC..THydrogen-bonded Turntrans-79.5-14.8176.962.60000113.5S236 Q240S236-T238 PolarHBondContact O-N 3.14Å; S236-T238 PolarHBondContact OG-OG1 3.17Å; T238-Q240 PolarHBondContact O-N 2.82Å; T238-Q240 PolarHBondContact OG1-N 2.92Å; T238-Q240 PolarHBondContact OG1-OE1 2.91Å
239G93Very high94.6Very high0 Ų025.2 Ų25.20%013%0.131CC..SBendtrans78.5-3-173.900000115S236 P237S236-G239 PolarHBondContact O-N 3.08Å; P237-G239 VanDerWaalsContact C-N 3.33Å
240Q93.6Very high94.8Very high110 Ų11028.4 Ų28.451%0.51415%0.145SC..SBendtrans-80.5-24.6-173.8-66.6173.8-28.600113.7S236 T238 N255 D256S236-Q240 PolarHBondContact OG-N 2.92Å; T238-Q240 PolarHBondContact O-N 2.82Å; T238-Q240 PolarHBondContact OG1-N 2.92Å; T238-Q240 PolarHBondContact OG1-OE1 2.91Å; Q240-N255 CarbonylContact O-C 3.57Å; Q240-N255 WeakPolarHBondContact O-CA 3.32Å; Q240-D256 PolarHBondContact O-N 2.95Å
241L95.6Very high94.9Very high30 Ų3028.1 Ų28.116%0.15714%0.143CC..EExtended strand (participates in β ladder)trans-123142.9179-59.4175000111.3S236 L254 L262 F363 V386S236-L241 WeakPolarHBondContact CB-O 2.97Å; S236-L241 PolarHBondContact N-O 3.28Å; S236-L241 WeakPolarHBondContact OG-CA 3.26Å; S236-L241 PolarHBondContact OG-N 3.07Å; S236-L241 PolarHBondContact OG-O 3.23Å; L241-L254 VanDerWaalsContact CA-O 3.32Å; L241-L254 WeakPolarHBondContact CA-O 3.37Å; L241-L262 HydrophobicContact CD2-CD1 3.41Å; L241-L262 VanDerWaalsContact CD2-CD1 3.41Å; L241-F363 HydrophobicContact CB-CZ 4.31Å; L241-V386 HydrophobicContact CD1-CG1 3.4Å
242L97.2Very high95.1Very high0 Ų026.2 Ų26.20%013%0.134CC..EExtended strand (participates in β ladder)trans-123.8120.4172.1171.262.4000109.6L195 W235 L244 L253 L254L195-L242 HydrophobicContact CD1-CD2 3.9Å; L195-L242 HydrophobicContact CD2-CD1 3.78Å; L195-L242 HydrophobicContact CD2-CD2 3.78Å; L195-L242 HydrophobicContact CD2-CG 4.39Å; L195-L242 HydrophobicContact CG-CD2 4.36Å; W235-L242 HydrophobicContact CD2-CB 4.34Å; W235-L242 HydrophobicContact CD2-CD1 3.91Å; W235-L242 HydrophobicContact CE3-CB 3.96Å; W235-L242 HydrophobicContact CE3-CD1 4.4Å; W235-L242 HydrophobicContact CG-CD1 4.15Å; W235-L242 HydrophobicContact CH2-CB 4.35Å; W235-L242 HydrophobicContact CH2-CD2 4.25Å; W235-L242 HydrophobicContact CZ2-CD1 4.36Å; W235-L242 HydrophobicContact CZ2-CD2 4.15Å; W235-L242 HydrophobicContact CZ3-CB 3.97Å; L242-L244 HydrophobicContact CD1-CD2 4.22Å; L242-L244 HydrophobicContact CD2-CD2 4.09Å; L242-L244 HydrophobicContact CG-CD2 4Å; L242-L244 HydrophobicContact CG-CG 4.33Å; L242-L253 CarbonylContact O-C 3.59Å; L242-L253 WeakPolarHBondContact O-CA 3.48Å; L242-L254 HydrophobicContact CB-CB 4.38Å; L242-L254 HydrophobicContact CD2-CD1 4.35Å; L242-L254 PolarHBondContact N-O 3.07Å; L242-L254 PolarHBondContact O-N 2.76Å
243A97.7Very high95.2Very high0 Ų025.8 Ų25.80%013%0.131CC..EExtended strand (participates in β ladder)trans-92.1127.9173.300000110.9V233 S234 R252 L253 F363 L370V233-A243 CarbonylContact C-O 3.4Å; V233-A243 WeakPolarHBondContact CA-O 3.49Å; S234-A243 PolarHBondContact N-O 3.41Å; S234-A243 PolarHBondContact O-N 3.21Å; A243-R252 CarbonylContact C-O 3.55Å; A243-R252 WeakPolarHBondContact CA-O 3Å; A243-L253 HydrophobicContact CB-CD2 3.55Å; A243-F363 HydrophobicContact CB-CE2 3.63Å; A243-F363 HydrophobicContact CB-CZ 4.03Å; A243-L370 HydrophobicContact CB-CD1 4.4Å; A243-L370 HydrophobicContact CB-CD2 4.1Å
244L97.4Very high95.2Very high0 Ų025 Ų250%013%0.126CC..EExtended strand (participates in β ladder)trans-116.7107.2174.8-58.5179.9000109.2L195 A205 Y218 I230 V233 L242 C251 R252 L254L195-L244 HydrophobicContact CD2-CD2 4.25Å; A205-L244 HydrophobicContact CB-CD1 3.83Å; Y218-L244 HydrophobicContact CD1-CD1 3.76Å; Y218-L244 HydrophobicContact CE1-CD1 4.27Å; I230-L244 HydrophobicContact CD1-CD1 4.29Å; I230-L244 HydrophobicContact CD1-CD2 4.48Å; I230-L244 HydrophobicContact CG2-CD2 4.46Å; V233-L244 HydrophobicContact CB-CD2 4.32Å; V233-L244 HydrophobicContact CG1-CD2 3.66Å; L242-L244 HydrophobicContact CD1-CD2 4.22Å; L242-L244 HydrophobicContact CD2-CD2 4.09Å; L242-L244 HydrophobicContact CG-CD2 4Å; L242-L244 HydrophobicContact CG-CG 4.33Å; L244-C251 CarbonylContact O-C 3.47Å; L244-C251 VanDerWaalsContact O-CA 3.32Å; L244-C251 WeakPolarHBondContact O-CA 3.44Å; L244-R252 PolarHBondContact N-O 2.91Å; L244-R252 PolarHBondContact O-N 3.2Å; L244-L254 HydrophobicContact CD1-CD1 3.76Å; L244-L254 HydrophobicContact CD1-CG 4.2Å
245G96.6Very high95.1Very high0 Ų025 Ų250%013%0.125CC..EExtended strand (participates in β ladder)trans-82.6122.5171.300000111K231 S232K231-G245 WeakPolarHBondContact CA-O 3.32Å; K231-G245 PolarHBondContact N-O 2.81Å; S232-G245 PolarHBondContact N-O 2.83Å; S232-G245 PolarHBondContact O-N 3.18Å; S232-G245 WeakPolarHBondContact OG-CA 3.41Å
246S94.5Very high94.9Very high0 Ų025.8 Ų25.80%013%0.131CC..EExtended strand (participates in β ladder)trans-105.6158.3-171.8-570000112.9Y203 D248 Q249 K250 R252 G357 I358Y203-S246 WeakPolarHBondContact CE2-OG 3.19Å; Y203-S246 VanDerWaalsContact CZ-OG 3.28Å; Y203-S246 PolarHBondContact OH-OG 3.11Å; S246-D248 WeakPolarHBondContact CB-OD1 3.28Å; S246-D248 PolarHBondContact O-N 3.19Å; S246-Q249 PolarHBondContact O-N 2.82Å; S246-K250 WeakPolarHBondContact CB-O 3.18Å; S246-K250 PolarHBondContact N-O 3.04Å; S246-K250 PolarHBondContact OG-O 2.75Å; S246-R252 PolarHBondContact OG-NH1 3.28Å; S246-G357 CarbonylContact O-C 3.59Å; S246-G357 VanDerWaalsContact O-CA 3.24Å; S246-G357 WeakPolarHBondContact O-CA 3.39Å; S246-I358 PolarHBondContact O-N 3.06Å
247Y92.6Very high94.8Very high48 Ų4834.2 Ų34.219%0.18817%0.168CC..THydrogen-bonded Turntrans-66.6-16.8170.2-81.3-83.5000113.6C200 G229 K231 Q249 V356C200-Y247 HydrophobicContact CB-CD2 3.85Å; C200-Y247 HydrophobicContact CB-CE2 3.31Å; G229-Y247 WeakPolarHBondContact O-CD2 3.37Å; G229-Y247 PolarHBondContact O-N 2.8Å; K231-Y247 HydrophobicContact CB-CD2 3.9Å; K231-Y247 HydrophobicContact CB-CE2 3.71Å; K231-Y247 HydrophobicContact CB-CG 4.42Å; K231-Y247 HydrophobicContact CD-CD1 4.1Å; K231-Y247 HydrophobicContact CD-CE1 3.74Å; K231-Y247 HydrophobicContact CD-CE2 4.3Å; K231-Y247 HydrophobicContact CG-CE1 4.29Å; K231-Y247 HydrophobicContact CG-CE2 3.99Å; Y247-Q249 PolarHBondContact O-N 2.87Å; Y247-V356 HydrophobicContact CD1-CG1 4.36Å; Y247-V356 WeakPolarHBondContact CD1-O 3.19Å
248D91.6Very high94.8Very high28 Ų2835.2 Ų35.215%0.1517%0.17CC..THydrogen-bonded Turntrans-79.514.3172.482-18.9000114.9Y221 L228 S246 K250 R252Y221-D248 WeakPolarHBondContact OH-CB 3.31Å; Y221-D248 PolarHBondContact OH-OD2 2.81Å; L228-D248 HydrophobicContact CD1-CB 4.07Å; S246-D248 WeakPolarHBondContact CB-OD1 3.28Å; S246-D248 PolarHBondContact O-N 3.19Å; D248-K250 PolarHBondContact O-N 2.9Å; D248-K250 WeakPolarHBondContact OD1-CB 3.12Å; D248-K250 PolarHBondContact OD1-N 3.33Å; D248-K250 IonicContact OD2-NZ 2.72Å; D248-R252 IonicContact OD1-CZ 3Å; D248-R252 IonicContact OD1-NH1 3.59Å; D248-R252 PolarHBondContact OD1-NH1 2.88Å; D248-R252 IonicContact OD1-NH2 3.77Å; D248-R252 IonicContact OD2-CZ 3.5Å; D248-R252 IonicContact OD2-NH1 2.83Å; D248-R252 PolarHBondContact OD2-NH1 2.82Å; D248-R252 IonicContact OD2-NH2 3.1Å; D248-R252 PolarHBondContact OD2-NH2 3.06Å
249Q93.3Very high95Very high56 Ų5632.6 Ų32.626%0.26215%0.152SC..SBendtrans65.120.5176.5-53.2178.242.400114.7S246 Y247 H267 V356 N374 N376S246-Q249 PolarHBondContact O-N 2.82Å; Y247-Q249 PolarHBondContact O-N 2.87Å; Q249-H267 PolarHBondContact O-ND1 2.86Å; Q249-V356 HydrophobicContact CG-CG2 3.79Å; Q249-V356 VanDerWaalsContact NE2-CG2 3.3Å; Q249-N374 PolarHBondContact OE1-ND2 2.81Å; Q249-N376 PolarHBondContact OE1-ND2 3.25Å
250K95Very high95.1Very high67 Ų6735.8 Ų35.829%0.29117%0.172SC..EExtended strand (participates in β ladder)trans-114.5147.5172.9-56.8171.1-166.1157.80110S246 D248 C264 L265 K266S246-K250 WeakPolarHBondContact CB-O 3.18Å; S246-K250 PolarHBondContact N-O 3.04Å; S246-K250 PolarHBondContact OG-O 2.75Å; D248-K250 PolarHBondContact O-N 2.9Å; D248-K250 WeakPolarHBondContact OD1-CB 3.12Å; D248-K250 PolarHBondContact OD1-N 3.33Å; D248-K250 IonicContact OD2-NZ 2.72Å; K250-C264 VanDerWaalsContact CD-SG 3.55Å; K250-L265 WeakPolarHBondContact CA-O 3.19Å; K250-K266 HydrophobicContact CG-CG 4.36Å
251C96.7Very high95.1Very high0 Ų032.8 Ų32.80%016%0.162CC..EExtended strand (participates in β ladder)trans-107.5126167.71790000108.6L244 C264 L265 I358 T372L244-C251 CarbonylContact O-C 3.47Å; L244-C251 VanDerWaalsContact O-CA 3.32Å; L244-C251 WeakPolarHBondContact O-CA 3.44Å; C251-C264 CarbonylContact O-C 3.57Å; C251-C264 WeakPolarHBondContact O-CA 3.45Å; C251-L265 HydrophobicContact CB-CB 4.1Å; C251-L265 HydrophobicContact CB-CD1 4.21Å; C251-L265 HydrophobicContact CB-CG 4.43Å; C251-L265 PolarHBondContact N-O 3.31Å; C251-L265 PolarHBondContact O-N 3.19Å; C251-I358 HydrophobicContact CB-CG1 4.45Å; C251-I358 HydrophobicContact CB-CG2 4.32Å; C251-T372 HydrophobicContact CB-CG2 4.41Å
252R96.4Very high95Very high14 Ų1435.4 Ų35.45%0.05318%0.176CC..EExtended strand (participates in β ladder)trans-107.1131.1-178.7-70.5163.3174.585.9-7.3109.4Y203 Y218 A243 L244 S246 D248 A263 C264Y203-R252 WeakPolarHBondContact OH-CD 3.41Å; Y218-R252 HydrophobicContact CE1-CB 4.49Å; Y218-R252 WeakPolarHBondContact OH-CD 3.33Å; A243-R252 CarbonylContact C-O 3.55Å; A243-R252 WeakPolarHBondContact CA-O 3Å; L244-R252 PolarHBondContact N-O 2.91Å; L244-R252 PolarHBondContact O-N 3.2Å; S246-R252 PolarHBondContact OG-NH1 3.28Å; D248-R252 IonicContact OD1-CZ 3Å; D248-R252 IonicContact OD1-NH1 3.59Å; D248-R252 PolarHBondContact OD1-NH1 2.88Å; D248-R252 IonicContact OD1-NH2 3.77Å; D248-R252 IonicContact OD2-CZ 3.5Å; D248-R252 IonicContact OD2-NH1 2.83Å; D248-R252 PolarHBondContact OD2-NH1 2.82Å; D248-R252 IonicContact OD2-NH2 3.1Å; D248-R252 PolarHBondContact OD2-NH2 3.06Å; R252-A263 WeakPolarHBondContact CA-O 3.28Å; R252-C264 HydrophobicContact CG-CB 4.46Å
253L97Very high94.8Very high1 Ų136 Ų361%0.00518%0.181CC..EExtended strand (participates in β ladder)trans-102.1118.8176.6-61.4-174.8000109.2L242 A243 C261 L262 A263 L265 F363 L370 L390L242-L253 CarbonylContact O-C 3.59Å; L242-L253 WeakPolarHBondContact O-CA 3.48Å; A243-L253 HydrophobicContact CB-CD2 3.55Å; L253-C261 CarbonylContact O-C 3.56Å; L253-C261 WeakPolarHBondContact O-CA 3.31Å; L253-L262 PolarHBondContact O-N 2.8Å; L253-A263 PolarHBondContact N-O 3.07Å; L253-L265 HydrophobicContact CD1-CD1 4.34Å; L253-L265 HydrophobicContact CD1-CD2 4.46Å; L253-L265 HydrophobicContact CG-CD1 4.36Å; L253-L265 HydrophobicContact CG-CG 4.49Å; L253-F363 HydrophobicContact CD2-CZ 4.2Å; L253-L370 HydrophobicContact CD2-CD2 3.79Å; L253-L390 HydrophobicContact CD1-CD1 3.62Å; L253-L390 HydrophobicContact CD1-CD2 4.29Å
254L96.7Very high94.7Very high0 Ų037.7 Ų37.70%019%0.192CC..EExtended strand (participates in β ladder)trans-98.2145.8172.9-49.2-172.7000109.7Y218 L241 L242 L244 T260 C261Y218-L254 HydrophobicContact CD1-CD1 3.88Å; Y218-L254 HydrophobicContact CD1-CD2 3.91Å; Y218-L254 HydrophobicContact CD1-CG 4.45Å; Y218-L254 HydrophobicContact CD2-CD1 4.22Å; Y218-L254 HydrophobicContact CD2-CD2 3.72Å; Y218-L254 HydrophobicContact CE1-CD2 3.88Å; Y218-L254 HydrophobicContact CE2-CD2 3.73Å; Y218-L254 HydrophobicContact CG-CD1 3.65Å; Y218-L254 HydrophobicContact CG-CD2 3.83Å; Y218-L254 HydrophobicContact CG-CG 4.4Å; L241-L254 VanDerWaalsContact CA-O 3.32Å; L241-L254 WeakPolarHBondContact CA-O 3.37Å; L242-L254 HydrophobicContact CB-CB 4.38Å; L242-L254 HydrophobicContact CD2-CD1 4.35Å; L242-L254 PolarHBondContact N-O 3.07Å; L242-L254 PolarHBondContact O-N 2.76Å; L244-L254 HydrophobicContact CD1-CD1 3.76Å; L244-L254 HydrophobicContact CD1-CG 4.2Å; L254-T260 WeakPolarHBondContact CA-O 3.16Å; L254-C261 HydrophobicContact CD2-CB 3.87Å
255N94.3Very high94.6Very high17 Ų1737.7 Ų37.79%0.09119%0.192CC..EExtended strand (participates in β ladder)trans-88.3158.1166.167.859.9000111.5Q240 F257 N258 W259 T260 L262Q240-N255 CarbonylContact O-C 3.57Å; Q240-N255 WeakPolarHBondContact O-CA 3.32Å; N255-F257 PolarHBondContact OD1-N 2.84Å; N255-F257 VanDerWaalsContact OD1-N 3.16Å; N255-N258 VanDerWaalsContact CG-OD1 3.29Å; N255-N258 PolarHBondContact ND2-OD1 3.34Å; N255-N258 PolarHBondContact OD1-N 3.15Å; N255-N258 PolarHBondContact OD1-OD1 3.05Å; N255-W259 WeakPolarHBondContact O-CA 3.46Å; N255-W259 PolarHBondContact O-N 2.81Å; N255-W259 VanDerWaalsContact O-N 3.15Å; N255-W259 PolarHBondContact OD1-N 3.1Å; N255-T260 PolarHBondContact N-O 3.07Å; N255-T260 PolarHBondContact ND2-OG1 3.13Å; N255-L262 HydrophobicContact CB-CD1 3.74Å; N255-L262 HydrophobicContact CB-CD2 4.15Å; N255-L262 HydrophobicContact CB-CG 3.84Å; N255-L262 WeakPolarHBondContact ND2-CD2 3.43Å
256D93.7Very high94.5Very high39 Ų3941.7 Ų41.721%0.20921%0.209CC..THydrogen-bonded Turntrans-79.9-21.6175.671.2-40.6000113.9Y193 Q240 W259Y193-D256 HydrophobicContact CE2-CB 4.43Å; Q240-D256 PolarHBondContact O-N 2.95Å; D256-W259 HydrophobicContact CB-CH2 3.94Å; D256-W259 HydrophobicContact CB-CZ2 4.27Å; D256-W259 HydrophobicContact CB-CZ3 4.47Å
257F93Very high94.5Very high180 Ų18042.1 Ų42.179%0.78921%0.211SC*.THydrogen-bonded Turntrans-66-47-176.3-178.4-102.5000113.3N255N255-F257 PolarHBondContact OD1-N 2.84Å; N255-F257 VanDerWaalsContact OD1-N 3.16Å
258N93.7Very high94.4Very high77 Ų7740.9 Ų40.941%0.41221%0.209SC..THydrogen-bonded Turntrans-136.64.9-177.46815.6000114.1N255 T260N255-N258 VanDerWaalsContact CG-OD1 3.29Å; N255-N258 PolarHBondContact ND2-OD1 3.34Å; N255-N258 PolarHBondContact OD1-N 3.15Å; N255-N258 PolarHBondContact OD1-OD1 3.05Å; N258-T260 HydrophobicContact CB-CG2 4.46Å; N258-T260 PolarHBondContact O-N 2.87Å; N258-T260 VanDerWaalsContact O-N 3.12Å; N258-T260 VanDerWaalsContact OD1-CB 3.28Å; N258-T260 WeakPolarHBondContact OD1-CB 3.45Å; N258-T260 VanDerWaalsContact OD1-CG2 3.3Å; N258-T260 WeakPolarHBondContact OD1-CG2 3.47Å; N258-T260 PolarHBondContact OD1-N 3.33Å; N258-T260 PolarHBondContact OD1-OG1 2.91Å
259W94.9Very high94.4Very high17 Ų1740.8 Ų40.86%0.06421%0.21CC..  trans58.322.1179.3-53.9103.7000114.5Y193 I207 W235 N255 D256Y193-W259 AromaticContact CD1-CZ2 3.94Å; Y193-W259 HydrophobicContact CD1-CZ2 3.94Å; Y193-W259 AromaticContact CD2-CH2 3.87Å; Y193-W259 HydrophobicContact CD2-CH2 3.87Å; Y193-W259 AromaticContact CD2-CZ2 3.92Å; Y193-W259 HydrophobicContact CD2-CZ2 3.92Å; Y193-W259 AromaticContact CE1-CZ2 3.97Å; Y193-W259 HydrophobicContact CE1-CZ2 3.97Å; Y193-W259 HydrophobicContact CE2-CH2 4.18Å; Y193-W259 AromaticContact CE2-CZ2 3.96Å; Y193-W259 HydrophobicContact CE2-CZ2 3.96Å; Y193-W259 HydrophobicContact CG-CH2 4.08Å; Y193-W259 AromaticContact CG-CZ2 3.91Å; Y193-W259 HydrophobicContact CG-CZ2 3.91Å; Y193-W259 AromaticContact CZ-CZ2 3.98Å; I207-W259 HydrophobicContact CB-CD2 4.29Å; I207-W259 HydrophobicContact CD1-CB 4.45Å; I207-W259 HydrophobicContact CD1-CD2 3.97Å; I207-W259 HydrophobicContact CD1-CE3 3.86Å; I207-W259 HydrophobicContact CD1-CG 4.21Å; I207-W259 HydrophobicContact CG1-CD2 3.88Å; I207-W259 HydrophobicContact CG1-CE3 3.71Å; I207-W259 HydrophobicContact CG1-CH2 4.41Å; I207-W259 HydrophobicContact CG1-CZ3 3.99Å; I207-W259 HydrophobicContact CG2-CD2 4.29Å; I207-W259 HydrophobicContact CG2-CH2 3.98Å; I207-W259 HydrophobicContact CG2-CZ2 3.64Å; I207-W259 HydrophobicContact CG2-CZ3 4.4Å; W235-W259 AromaticContact CH2-CH2 3.41Å; W235-W259 HydrophobicContact CH2-CH2 3.41Å; W235-W259 VanDerWaalsContact CH2-CH2 3.41Å; W235-W259 AromaticContact CH2-CZ3 3.48Å; W235-W259 HydrophobicContact CH2-CZ3 3.48Å; W235-W259 VanDerWaalsContact CH2-CZ3 3.48Å; W235-W259 AromaticContact CZ3-CH2 3.77Å; W235-W259 HydrophobicContact CZ3-CH2 3.77Å; W235-W259 AromaticContact CZ3-CZ3 3.8Å; W235-W259 HydrophobicContact CZ3-CZ3 3.8Å; N255-W259 WeakPolarHBondContact O-CA 3.46Å; N255-W259 PolarHBondContact O-N 2.81Å; N255-W259 VanDerWaalsContact O-N 3.15Å; N255-W259 PolarHBondContact OD1-N 3.1Å; D256-W259 HydrophobicContact CB-CH2 3.94Å; D256-W259 HydrophobicContact CB-CZ2 4.27Å; D256-W259 HydrophobicContact CB-CZ3 4.47Å
260T94.9Very high94.2Very high68 Ų6842 Ų4242%0.41722%0.218SC..  trans-84.8152.4172.964.60000111L254 N255 N258 L262L254-T260 WeakPolarHBondContact CA-O 3.16Å; N255-T260 PolarHBondContact N-O 3.07Å; N255-T260 PolarHBondContact ND2-OG1 3.13Å; N258-T260 HydrophobicContact CB-CG2 4.46Å; N258-T260 PolarHBondContact O-N 2.87Å; N258-T260 VanDerWaalsContact O-N 3.12Å; N258-T260 VanDerWaalsContact OD1-CB 3.28Å; N258-T260 WeakPolarHBondContact OD1-CB 3.45Å; N258-T260 VanDerWaalsContact OD1-CG2 3.3Å; N258-T260 WeakPolarHBondContact OD1-CG2 3.47Å; N258-T260 PolarHBondContact OD1-N 3.33Å; N258-T260 PolarHBondContact OD1-OG1 2.91Å; T260-L262 PolarHBondContact O-N 3.4Å
261C94.7Very high93.9Very high46 Ų4645.9 Ų45.931%0.31124%0.235SC..EExtended strand (participates in β ladder)trans-72.9107.6176.6-175.70000109.8Y218 L253 L254 A263Y218-C261 HydrophobicContact CE2-CB 3.77Å; Y218-C261 WeakPolarHBondContact OH-CB 3.32Å; L253-C261 CarbonylContact O-C 3.56Å; L253-C261 WeakPolarHBondContact O-CA 3.31Å; L254-C261 HydrophobicContact CD2-CB 3.87Å; C261-A263 PolarHBondContact SG-O 3.18Å; C261-A263 VanDerWaalsContact SG-O 3.32Å
262L93.4Very high93.6Very high86 Ų8650.2 Ų50.245%0.4526%0.263SS..EExtended strand (participates in β ladder)trans-68.3-42.5174.2-71.4-179000111.5L241 L253 N255 T260L241-L262 HydrophobicContact CD2-CD1 3.41Å; L241-L262 VanDerWaalsContact CD2-CD1 3.41Å; L253-L262 PolarHBondContact O-N 2.8Å; N255-L262 HydrophobicContact CB-CD1 3.74Å; N255-L262 HydrophobicContact CB-CD2 4.15Å; N255-L262 HydrophobicContact CB-CG 3.84Å; N255-L262 WeakPolarHBondContact ND2-CD2 3.43Å; T260-L262 PolarHBondContact O-N 3.4Å
263A93.5Very high93.3Very high12 Ų1249.8 Ų49.810%0.09926%0.262CS..EExtended strand (participates in β ladder)trans-154.6154.2-178.100000112.8R252 L253 C261 P281 L390R252-A263 WeakPolarHBondContact CA-O 3.28Å; L253-A263 PolarHBondContact N-O 3.07Å; C261-A263 PolarHBondContact SG-O 3.18Å; C261-A263 VanDerWaalsContact SG-O 3.32Å; A263-P281 HydrophobicContact CB-CB 4.18Å; A263-P281 HydrophobicContact CB-CG 4.45Å; A263-L390 HydrophobicContact CB-CD2 3.28Å; A263-L390 HydrophobicContact CB-CG 4.13Å
264C94.5Very high93Very high35 Ų3552 Ų5224%0.23627%0.273CS..EExtended strand (participates in β ladder)trans-12299.8177.3-173.60000108.5K250 C251 R252 K266 P281K250-C264 VanDerWaalsContact CD-SG 3.55Å; C251-C264 CarbonylContact O-C 3.57Å; C251-C264 WeakPolarHBondContact O-CA 3.45Å; R252-C264 HydrophobicContact CG-CB 4.46Å; C264-K266 PolarHBondContact O-N 2.92Å; C264-P281 CarbonylContact O-C 3.58Å
265L96Very high92.7Very high0 Ų052.1 Ų52.10%027%0.274CS..EExtended strand (participates in β ladder)trans-73.9110.5178.7-44.6178.7000109.1K250 C251 L253 H267 P281 L370 W384 L390K250-L265 WeakPolarHBondContact CA-O 3.19Å; C251-L265 HydrophobicContact CB-CB 4.1Å; C251-L265 HydrophobicContact CB-CD1 4.21Å; C251-L265 HydrophobicContact CB-CG 4.43Å; C251-L265 PolarHBondContact N-O 3.31Å; C251-L265 PolarHBondContact O-N 3.19Å; L253-L265 HydrophobicContact CD1-CD1 4.34Å; L253-L265 HydrophobicContact CD1-CD2 4.46Å; L253-L265 HydrophobicContact CG-CD1 4.36Å; L253-L265 HydrophobicContact CG-CG 4.49Å; L265-H267 PolarHBondContact O-CE1 2.85Å; L265-H267 PolarHBondContact O-ND1 2.83Å; L265-P281 CarbonylContact C-O 3.52Å; L265-P281 WeakPolarHBondContact CA-O 3.37Å; L265-P281 HydrophobicContact CD2-CB 3.89Å; L265-P281 HydrophobicContact CD2-CG 4.26Å; L265-L370 HydrophobicContact CD1-CD2 3.73Å; L265-W384 HydrophobicContact CB-CD2 4.27Å; L265-W384 HydrophobicContact CB-CE3 4.44Å; L265-W384 HydrophobicContact CB-CH2 4.16Å; L265-W384 HydrophobicContact CB-CZ2 3.94Å; L265-W384 HydrophobicContact CB-CZ3 4.39Å; L265-W384 HydrophobicContact CD1-CB 4.46Å; L265-W384 HydrophobicContact CD1-CD2 3.93Å; L265-W384 HydrophobicContact CD1-CG 3.85Å; L265-W384 HydrophobicContact CD2-CD2 4.12Å; L265-W384 HydrophobicContact CD2-CE3 3.89Å; L265-W384 HydrophobicContact CD2-CZ3 4.3Å; L265-W384 HydrophobicContact CG-CD2 4.34Å; L265-L390 HydrophobicContact CD2-CD1 4.19Å
266K94.6Very high92.3Very high84 Ų8454.5 Ų54.537%0.36529%0.293SS..EExtended strand (participates in β ladder)trans-92.6147.6175.1-58.7-160.8-163.2146.20110K250 C264 P268 P281 S282 W384K250-K266 HydrophobicContact CG-CG 4.36Å; C264-K266 PolarHBondContact O-N 2.92Å; K266-P268 VanDerWaalsContact O-CD 3.28Å; K266-P268 WeakPolarHBondContact O-CD 3.09Å; K266-P281 PolarHBondContact N-O 2.81Å; K266-S282 WeakPolarHBondContact CD-O 3.48Å; K266-S282 WeakPolarHBondContact CE-O 3.23Å; K266-S282 PolarHBondContact NZ-O 3.03Å; K266-W384 WeakPolarHBondContact O-CH2 3.43Å
267H93.9Very high91.9Very high9 Ų955.3 Ų55.34%0.04230%0.297CS..  trans-114.187.8178.4-56.174.5000107.5Q249 L265 V269 I358 T372 N374 W382 W384Q249-H267 PolarHBondContact O-ND1 2.86Å; L265-H267 PolarHBondContact O-CE1 2.85Å; L265-H267 PolarHBondContact O-ND1 2.83Å; H267-V269 PolarHBondContact O-N 2.74Å; H267-I358 WeakPolarHBondContact CE1-CD1 3.46Å; H267-I358 VanDerWaalsContact ND1-CD1 3.27Å; H267-I358 WeakPolarHBondContact ND1-CD1 3.22Å; H267-T372 WeakPolarHBondContact NE2-CB 3.49Å; H267-T372 PolarHBondContact NE2-OG1 3.22Å; H267-N374 HydrophobicContact CB-CB 4.46Å; H267-W382 HydrophobicContact CB-CZ2 4.4Å; H267-W382 AromaticContact CD2-CD2 3.68Å; H267-W382 AromaticContact CD2-CE3 3.99Å; H267-W382 AromaticContact CD2-CG 3.71Å; H267-W384 AromaticContact NE2-CZ2 3.94Å; H267-W384 AromaticContact NE2-NE1 3.9Å
268P91.6Very high91.5Very high23 Ų2346.9 Ų46.915%0.14926%0.26CS..  trans-59.9127.4-179.7-20.231.6000110.3K266 I273 L279K266-P268 VanDerWaalsContact O-CD 3.28Å; K266-P268 WeakPolarHBondContact O-CD 3.09Å; P268-I273 HydrophobicContact CB-CD1 4.33Å; P268-I273 HydrophobicContact CB-CG1 4.37Å; P268-L279 HydrophobicContact CG-CD1 4.17Å; P268-L279 HydrophobicContact CG-CD2 3.83Å
269V90.8Very high91.2Very high26 Ų2643.6 Ų43.616%0.15824%0.243CC..  trans-127.3151.1174.6-63.40000108.5H267 K271 C377H267-V269 PolarHBondContact O-N 2.74Å; V269-K271 PolarHBondContact O-N 3.06Å; V269-K271 VanDerWaalsContact O-N 3.11Å; V269-C377 WeakPolarHBondContact CG1-SG 3.41Å
270N88.7Confident90.8Very high82 Ų8243.5 Ų43.544%0.43924%0.244SC..SBendtrans57.919.9-178.1-44.3-50.7000114.5I342 S344N270-I342 PolarHBondContact N-O 2.84Å; N270-S344 PolarHBondContact ND2-OG 3.06Å; N270-S344 PolarHBondContact OD1-N 2.87Å; N270-S344 PolarHBondContact OD1-OG 3.29Å
271K88.2Confident90.4Very high147 Ų14741.1 Ų41.164%0.63923%0.23SC*.SBendtrans-133147172-66.5-174.3-179.9-174.40108.9V269 I273V269-K271 PolarHBondContact O-N 3.06Å; V269-K271 VanDerWaalsContact O-N 3.11Å; K271-I273 PolarHBondContact O-N 2.96Å
272P90.3Very high90Very high92 Ų9241.1 Ų41.160%0.59723%0.231SC*.EExtended strand (participates in β ladder)trans-67.3132.4178.827.2-33.5000110.8P339 V340P272-P339 HydrophobicContact CB-CB 4.07Å; P272-V340 WeakPolarHBondContact CA-O 3.41Å
273I91.4Very high89.6Confident5 Ų538 Ų383%0.02622%0.22CC..EExtended strand (participates in β ladder)trans-103.3114.3167.8-57.9175.9000106.6P268 K271 I304 I306 P339 V340 I342 L395P268-I273 HydrophobicContact CB-CD1 4.33Å; P268-I273 HydrophobicContact CB-CG1 4.37Å; K271-I273 PolarHBondContact O-N 2.96Å; I273-I304 HydrophobicContact CG2-CD1 4.32Å; I273-I306 HydrophobicContact CG2-CD1 4.36Å; I273-P339 WeakPolarHBondContact O-CA 3.48Å; I273-V340 PolarHBondContact N-O 2.87Å; I273-V340 PolarHBondContact O-N 3.31Å; I273-I342 HydrophobicContact CD1-CG1 4.33Å; I273-L395 HydrophobicContact CD1-CD2 4.24Å
274D90.3Very high89.1Confident46 Ų4645.7 Ų45.725%0.24625%0.246CC..  trans-86.3117.9176.4-168-36.3000110S276 L277 P339D274-S276 VanDerWaalsContact CG-OG 3.27Å; D274-S276 PolarHBondContact O-N 2.88Å; D274-S276 WeakPolarHBondContact OD1-CB 3.42Å; D274-S276 PolarHBondContact OD1-N 3.25Å; D274-S276 PolarHBondContact OD1-OG 3.23Å; D274-S276 PolarHBondContact OD2-OG 2.84Å; D274-L277 HydrophobicContact CB-CB 4.29Å; D274-L277 HydrophobicContact CB-CD1 3.84Å; D274-L277 HydrophobicContact CB-CG 3.87Å; D274-L277 PolarHBondContact O-N 2.83Å; D274-P339 HydrophobicContact CB-CB 4.49Å; D274-P339 HydrophobicContact CB-CG 4.29Å
275P89.8Confident88.4Confident3 Ų347 Ų472%0.01925%0.254CS..THydrogen-bonded Turntrans-61.8-24.8179.224.7-33000113.1R303 I304 I306 G338P275-R303 CarbonylContact O-C 3.17Å; P275-R303 VanDerWaalsContact O-CA 3.3Å; P275-R303 WeakPolarHBondContact O-CA 3.48Å; P275-R303 WeakPolarHBondContact O-CG 3.37Å; P275-I304 VanDerWaalsContact CB-O 3.28Å; P275-I304 WeakPolarHBondContact CB-O 3.45Å; P275-I304 PolarHBondContact O-N 2.67Å; P275-I306 HydrophobicContact CB-CD1 3.92Å; P275-I306 HydrophobicContact CB-CG1 4.17Å; P275-I306 HydrophobicContact CG-CD1 4.31Å; P275-G338 VanDerWaalsContact CD-O 3.27Å; P275-G338 WeakPolarHBondContact CD-O 3.47Å
276S85.8Confident87.5Confident68 Ų6848 Ų4848%0.47626%0.259SS..THydrogen-bonded Turntrans-78.4-28.3-178.170.90000113.9D274D274-S276 VanDerWaalsContact CG-OG 3.27Å; D274-S276 PolarHBondContact O-N 2.88Å; D274-S276 WeakPolarHBondContact OD1-CB 3.42Å; D274-S276 PolarHBondContact OD1-N 3.25Å; D274-S276 PolarHBondContact OD1-OG 3.23Å; D274-S276 PolarHBondContact OD2-OG 2.84Å
277L85.3Confident86.1Confident56 Ų5646.1 Ų46.129%0.29326%0.257SS..THydrogen-bonded Turntrans-88.9-14.4-174.1-56.8179.4000113.8D274 P285 L286 C287D274-L277 HydrophobicContact CB-CB 4.29Å; D274-L277 HydrophobicContact CB-CD1 3.84Å; D274-L277 HydrophobicContact CB-CG 3.87Å; D274-L277 PolarHBondContact O-N 2.83Å; L277-P285 HydrophobicContact CB-CB 3.98Å; L277-P285 HydrophobicContact CD1-CB 4.24Å; L277-L286 WeakPolarHBondContact O-CB 3.34Å; L277-L286 PolarHBondContact O-N 2.88Å; L277-C287 HydrophobicContact CB-CB 4.35Å; L277-C287 HydrophobicContact CD2-CB 3.93Å; L277-C287 PolarHBondContact O-N 2.88Å; L277-C287 VanDerWaalsContact O-N 3.09Å
278G84.6Confident84.4Confident3 Ų350.5 Ų50.53%0.03128%0.284CS..  trans70.1172.4-172.200000113.5P285 L286 H302 I304G278-P285 WeakPolarHBondContact O-CA 3.49Å; G278-L286 PolarHBondContact O-N 3.33Å; G278-H302 WeakPolarHBondContact CA-O 3.17Å; G278-H302 PolarHBondContact N-O 3.03Å; G278-I304 VanDerWaalsContact C-CD1 3.48Å
279L88Confident82.5Confident8 Ų855.9 Ų55.94%0.04231%0.311CS..  trans-141118178.8-166.779000110.2P268 I304 W384 L392P268-L279 HydrophobicContact CG-CD1 4.17Å; P268-L279 HydrophobicContact CG-CD2 3.83Å; L279-I304 HydrophobicContact CB-CD1 3.6Å; L279-W384 HydrophobicContact CD2-CH2 4.45Å; L279-L392 HydrophobicContact CB-CB 3.94Å; L279-L392 HydrophobicContact CB-CD2 4.21Å; L279-L392 HydrophobicContact CD2-CB 4.33Å; L279-L392 HydrophobicContact CD2-CD2 3.76Å; L279-L392 PolarHBondContact O-N 3.36Å
280S87.4Confident80.3Confident14 Ų1461.9 Ų61.910%0.09834%0.342CS..  trans-6616217264.90000111.4S282 G283 R284S280-S282 PolarHBondContact O-N 3.34Å; S280-S282 VanDerWaalsContact O-N 3.15Å; S280-S282 PolarHBondContact OG-OG 2.79Å; S280-G283 PolarHBondContact O-N 3.44Å; S280-R284 WeakPolarHBondContact CB-O 2.98Å; S280-R284 PolarHBondContact N-O 2.74Å; S280-R284 PolarHBondContact OG-N 3.22Å; S280-R284 PolarHBondContact OG-O 2.85Å
281P85.4Confident78.2Confident18 Ų1866 Ų6612%0.11736%0.359CS..THydrogen-bonded Turntrans-47.5-43.7169.1-34.642.8000112.1A263 C264 L265 K266 G283 L390A263-P281 HydrophobicContact CB-CB 4.18Å; A263-P281 HydrophobicContact CB-CG 4.45Å; C264-P281 CarbonylContact O-C 3.58Å; L265-P281 CarbonylContact C-O 3.52Å; L265-P281 WeakPolarHBondContact CA-O 3.37Å; L265-P281 HydrophobicContact CD2-CB 3.89Å; L265-P281 HydrophobicContact CD2-CG 4.26Å; K266-P281 PolarHBondContact N-O 2.81Å; P281-G283 PolarHBondContact O-N 3.22Å; P281-L390 WeakPolarHBondContact CD-O 3.43Å; P281-L390 HydrophobicContact CG-CB 4.37Å; P281-L390 HydrophobicContact CG-CG 3.88Å; P281-L390 WeakPolarHBondContact CG-O 3.32Å
282S86.9Confident75.9Confident46 Ų4665.8 Ų65.832%0.32237%0.37SS..THydrogen-bonded Turntrans-67.8-3-176.478.90000114.5K266 S280 R284K266-S282 WeakPolarHBondContact CD-O 3.48Å; K266-S282 WeakPolarHBondContact CE-O 3.23Å; K266-S282 PolarHBondContact NZ-O 3.03Å; S280-S282 PolarHBondContact O-N 3.34Å; S280-S282 VanDerWaalsContact O-N 3.15Å; S280-S282 PolarHBondContact OG-OG 2.79Å; S282-R284 VanDerWaalsContact C-N 3.34Å
283G83.9Confident73.6Confident22 Ų2268.4 Ų68.423%0.22738%0.379CS..SBendtrans78.514.5-177.500000114S280 P281S280-G283 PolarHBondContact O-N 3.44Å; P281-G283 PolarHBondContact O-N 3.22Å
284R84.2Confident71Confident173 Ų17371.2 Ų71.265%0.65341%0.409SS*.  trans-94.3143.7174.2-65.3-177.9178.2-173.4-0.1110.7S280 S282S280-R284 WeakPolarHBondContact CB-O 2.98Å; S280-R284 PolarHBondContact N-O 2.74Å; S280-R284 PolarHBondContact OG-N 3.22Å; S280-R284 PolarHBondContact OG-O 2.85Å; S282-R284 VanDerWaalsContact C-N 3.34Å
285P80Confident68.7Low61 Ų6177.1 Ų77.140%0.39644%0.44SS..  trans-55.2143.9168.1-20.531.9000110.9L277 G278 V288L277-P285 HydrophobicContact CB-CB 3.98Å; L277-P285 HydrophobicContact CD1-CB 4.24Å; G278-P285 WeakPolarHBondContact O-CA 3.49Å; P285-V288 HydrophobicContact CB-CG2 4.09Å
286L76.7Confident66.7Low22 Ų2282.3 Ų82.312%0.11547%0.471CS..SBendtrans-82.6-30.7179.4-65.7171.1000111.8L277 G278 Y299 H302L277-L286 WeakPolarHBondContact O-CB 3.34Å; L277-L286 PolarHBondContact O-N 2.88Å; G278-L286 PolarHBondContact O-N 3.33Å; L286-Y299 HydrophobicContact CD2-CD1 3.94Å; L286-Y299 HydrophobicContact CD2-CG 3.93Å; L286-H302 HydrophobicContact CD1-CB 4.46Å
287C64Low65Low45 Ų4586.3 Ų86.330%0.30448%0.483SS..  trans-98.582.8177.6-155.80000110.3L277 A301L277-C287 HydrophobicContact CB-CB 4.35Å; L277-C287 HydrophobicContact CD2-CB 3.93Å; L277-C287 PolarHBondContact O-N 2.88Å; L277-C287 VanDerWaalsContact O-N 3.09Å; C287-A301 HydrophobicContact CB-CB 3.56Å
288V60.1Low63.2Low101 Ų10190.1 Ų90.161%0.61251%0.508SS*.  trans-112.4107.8163.2-172.80000106.3P285 N290P285-V288 HydrophobicContact CB-CG2 4.09Å; V288-N290 PolarHBondContact O-N 3.11Å
289D50.7Low61.7Low135 Ų13595.8 Ų95.872%0.72253%0.53SS*.THydrogen-bonded Turntrans-59.4126.4173.4-67.9-40.1000108.8
290N45.6Very low60Low153 Ų153103.4 Ų103.482%0.81856%0.558SS**THydrogen-bonded Turntrans84.350165.8-50.8-37.6000120.4V288V288-N290 PolarHBondContact O-N 3.11Å
291E44.2Very low58.6Low167 Ų167104.9 Ų104.978%0.7857%0.571SS**  trans-123.390.5147.3-76.7-172.8171.200110D293E291-D293 PolarHBondContact O-N 2.88Å; E291-D293 VanDerWaalsContact O-N 3.13Å
292V39.2Very low57.8Low144 Ų144106.7 Ų106.787%0.87358%0.578SS**  trans-75.383.3160.1-178.80000106.2
293D41.5Very low57.7Low147 Ų147110.7 Ų110.779%0.78659%0.586SS**  trans-112.5122.7156.4-103-18.7000107.6E291E291-D293 PolarHBondContact O-N 2.88Å; E291-D293 VanDerWaalsContact O-N 3.13Å
294G38.2Very low58Low63 Ų63109.7 Ų109.765%0.64958%0.575SS**SBendtrans-58.7152.4-164.700000114.5
295D41.1Very low58.4Low171 Ų171103 Ų10391%0.91455%0.553SS**SBendtrans91.315162.1-57.9-18.2000119.8
296V48.3Very low59.2Low111 Ų111100.1 Ų100.167%0.67353%0.534SS*.SBendtrans-130.1119165.7-169.60000110.7T298 Y299V296-T298 PolarHBondContact O-N 2.88Å; V296-Y299 HydrophobicContact CG1-CE2 4.32Å
297E49.9Very low60.1Low152 Ų152100 Ų10071%0.7153%0.532SS*.  trans-39.4121.6175.9-71.5177.5162.700111Y299E297-Y299 PolarHBondContact O-N 2.92Å
298T48.1Very low61.6Low136 Ų136101.3 Ų101.383%0.83453%0.534SS*.  trans-58.8106.1-17639.20000110.3V296 R300V296-T298 PolarHBondContact O-N 2.88Å; T298-R300 PolarHBondContact O-N 2.95Å
299Y52.3Low63.3Low122 Ų12296.6 Ų96.648%0.47851%0.505SS..  trans-63.7103.7173.4-77.5-95.8000109.1L286 V296 E297 A301L286-Y299 HydrophobicContact CD2-CD1 3.94Å; L286-Y299 HydrophobicContact CD2-CG 3.93Å; V296-Y299 HydrophobicContact CG1-CE2 4.32Å; E297-Y299 PolarHBondContact O-N 2.92Å; Y299-A301 PolarHBondContact O-N 3.21Å
300R51.8Low65.3Low169 Ų16995.1 Ų95.164%0.63849%0.492SS*.  trans-59.5136169-73.3-175.6177.2167.80.8109.3T298 H302 R389T298-R300 PolarHBondContact O-N 2.95Å; R300-H302 PolarHBondContact O-N 3.41Å; R300-R389 PolarHBondContact O-NH1 3.39Å
301A57.6Low67.4Low44 Ų4491.1 Ų91.136%0.36447%0.465SS..  trans-42.9127.6172.500000111C287 Y299C287-A301 HydrophobicContact CB-CB 3.56Å; Y299-A301 PolarHBondContact O-N 3.21Å
302H69.8Low69.2Low57 Ų5785.9 Ų85.926%0.26445%0.445SS..  trans-116.5120.5168.9-17362.6000107.6G278 L286 R300 I304 F393G278-H302 WeakPolarHBondContact CA-O 3.17Å; G278-H302 PolarHBondContact N-O 3.03Å; L286-H302 HydrophobicContact CD1-CB 4.46Å; R300-H302 PolarHBondContact O-N 3.41Å; H302-I304 PolarHBondContact O-N 3.15Å; H302-F393 AromaticContact NE2-CD2 3.62Å; H302-F393 AromaticContact NE2-CE2 3.7Å
303R83.3Confident70.3Confident129 Ų12981.9 Ų81.949%0.48743%0.433SS..  trans-60.1133.7176.4179.9178.6170.4166.51109.3P275 D305P275-R303 CarbonylContact O-C 3.17Å; P275-R303 VanDerWaalsContact O-CA 3.3Å; P275-R303 WeakPolarHBondContact O-CA 3.48Å; P275-R303 WeakPolarHBondContact O-CG 3.37Å; R303-D305 IonicContact NE-OD1 2.73Å
304I90.8Very high70.4Confident1 Ų180.1 Ų80.11%0.00543%0.427CS..  trans-94.1136.1169.4-62.7154.5000107.9I273 P275 G278 L279 H302 I306 L392I273-I304 HydrophobicContact CG2-CD1 4.32Å; P275-I304 VanDerWaalsContact CB-O 3.28Å; P275-I304 WeakPolarHBondContact CB-O 3.45Å; P275-I304 PolarHBondContact O-N 2.67Å; G278-I304 VanDerWaalsContact C-CD1 3.48Å; L279-I304 HydrophobicContact CB-CD1 3.6Å; H302-I304 PolarHBondContact O-N 3.15Å; I304-I306 HydrophobicContact CG2-CG1 3.96Å; I304-L392 HydrophobicContact CD1-CB 4.21Å; I304-L392 HydrophobicContact CD1-CD2 3.93Å; I304-L392 HydrophobicContact CD1-CG 4.29Å; I304-L392 HydrophobicContact CG1-CB 4.32Å; I304-L392 HydrophobicContact CG1-CD2 4.46Å; I304-L392 HydrophobicContact CG1-CG 4.36Å; I304-L392 HydrophobicContact CG2-CD2 4.16Å; I304-L392 HydrophobicContact CG2-CG 4.16Å
305D93.2Very high70.6Confident34 Ų3481 Ų8118%0.18242%0.424CS..EExtended strand (participates in β ladder)trans-90.2113.9169.3-67.2-31.5000110.3R303 Y307 L335 F393 S394 L395R303-D305 IonicContact NE-OD1 2.73Å; D305-Y307 HydrophobicContact CB-CD2 4.22Å; D305-Y307 HydrophobicContact CB-CE2 3.39Å; D305-L335 HydrophobicContact CB-CD1 3.85Å; D305-F393 PolarHBondContact N-O 3.42Å; D305-S394 CarbonylContact O-C 3.56Å; D305-S394 WeakPolarHBondContact O-CA 3.49Å; D305-S394 WeakPolarHBondContact O-CB 3.27Å; D305-L395 PolarHBondContact O-N 2.53Å
306I95.7Very high70.6Confident0 Ų078.4 Ų78.40%042%0.419CS..EExtended strand (participates in β ladder)trans-104.2116177.5-54.8178.5000108.4I273 P275 I304 L336 V340 L395 I397I273-I306 HydrophobicContact CG2-CD1 4.36Å; P275-I306 HydrophobicContact CB-CD1 3.92Å; P275-I306 HydrophobicContact CB-CG1 4.17Å; P275-I306 HydrophobicContact CG-CD1 4.31Å; I304-I306 HydrophobicContact CG2-CG1 3.96Å; I306-L336 HydrophobicContact CB-CB 4.34Å; I306-L336 HydrophobicContact CG2-CB 4.37Å; I306-L336 HydrophobicContact CG2-CD1 4.06Å; I306-L336 HydrophobicContact CG2-CG 4.5Å; I306-L336 PolarHBondContact O-N 3.24Å; I306-V340 HydrophobicContact CD1-CB 4.43Å; I306-V340 HydrophobicContact CD1-CG2 4.21Å; I306-V340 HydrophobicContact CG2-CG2 4.21Å; I306-L395 WeakPolarHBondContact CA-O 3.34Å; I306-L395 HydrophobicContact CB-CB 4.46Å; I306-L395 HydrophobicContact CD1-CD2 4.46Å; I306-L395 HydrophobicContact CG1-CB 4.1Å; I306-L395 HydrophobicContact CG1-CD2 4.43Å; I306-L395 HydrophobicContact CG2-CB 4.24Å; I306-L395 HydrophobicContact CG2-CD2 4.19Å; I306-I397 HydrophobicContact CG2-CD1 3.8Å
307Y96.5Very high70.3Confident20 Ų2079.6 Ų79.68%0.07842%0.421CS..EExtended strand (participates in β ladder)trans-109128.7179.7-61.6-88000110.1D305 K334 L335 L395 L396 I397 C433D305-Y307 HydrophobicContact CB-CD2 4.22Å; D305-Y307 HydrophobicContact CB-CE2 3.39Å; Y307-K334 WeakPolarHBondContact CA-O 3.44Å; Y307-L335 HydrophobicContact CD1-CB 4.34Å; Y307-L335 HydrophobicContact CD1-CD1 4.14Å; Y307-L335 HydrophobicContact CE1-CB 4.2Å; Y307-L335 HydrophobicContact CE1-CD1 3.79Å; Y307-L335 HydrophobicContact CE2-CD1 4.32Å; Y307-L395 PolarHBondContact N-O 2.92Å; Y307-L396 HydrophobicContact CD2-CD2 3.8Å; Y307-L396 HydrophobicContact CG-CD2 4.34Å; Y307-I397 PolarHBondContact O-N 3.42Å; Y307-C433 HydrophobicContact CD1-CB 3.93Å; Y307-C433 WeakPolarHBondContact CD2-SG 3.43Å; Y307-C433 HydrophobicContact CE1-CB 4.22Å; Y307-C433 VanDerWaalsContact CE2-SG 3.53Å; Y307-C433 HydrophobicContact CG-CB 4.11Å
308E96Very high69.7Low72 Ų7279.1 Ų79.134%0.33642%0.423SS..EExtended strand (participates in β ladder)trans-116.5132.1174.8-177.5174.4-13200110.7F310 Y333 K334 L336 I397 T399E308-F310 PolarHBondContact O-N 2.92Å; E308-Y333 WeakPolarHBondContact O-CA 3.13Å; E308-K334 PolarHBondContact N-O 2.75Å; E308-K334 PolarHBondContact O-N 2.84Å; E308-L336 HydrophobicContact CB-CD1 3.79Å; E308-L336 HydrophobicContact CB-CD2 4.31Å; E308-L336 HydrophobicContact CB-CG 4.1Å; E308-I397 WeakPolarHBondContact CA-O 3.4Å; E308-I397 HydrophobicContact CB-CB 4.36Å; E308-I397 HydrophobicContact CG-CB 4.38Å; E308-I397 HydrophobicContact CG-CG2 4.28Å; E308-T399 HydrophobicContact CG-CG2 4.31Å
309E95.1Very high69.3Low2 Ų278.5 Ų78.51%0.00942%0.421CS..EExtended strand (participates in β ladder)trans-66.3125173.5179.7-170.4-177.700110.5R311 V331 Y333 I397 T399 S400 F426E309-R311 IonicContact OE1-CZ 2.67Å; E309-R311 IonicContact OE1-NE 3.75Å; E309-R311 PolarHBondContact OE1-NE 3.49Å; E309-R311 IonicContact OE1-NH2 2.74Å; E309-V331 HydrophobicContact CG-CG1 3.91Å; E309-Y333 HydrophobicContact CB-CE1 4.46Å; E309-I397 PolarHBondContact N-O 3.27Å; E309-T399 VanDerWaalsContact O-CG2 3.28Å; E309-T399 WeakPolarHBondContact O-CG2 3.4Å; E309-T399 PolarHBondContact O-OG1 2.88Å; E309-T399 PolarHBondContact OE2-N 2.98Å; E309-S400 VanDerWaalsContact CD-OG 3.23Å; E309-S400 WeakPolarHBondContact OE1-CB 3.37Å; E309-S400 PolarHBondContact OE1-OG 3.28Å; E309-S400 WeakPolarHBondContact OE2-CB 3.41Å; E309-S400 PolarHBondContact OE2-N 2.84Å; E309-S400 PolarHBondContact OE2-OG 2.89Å; E309-F426 HydrophobicContact CB-CE1 4.39Å; E309-F426 VanDerWaalsContact CD-CZ 3.47Å; E309-F426 HydrophobicContact CG-CE1 3.87Å; E309-F426 HydrophobicContact CG-CZ 4.12Å; E309-F426 WeakPolarHBondContact OE1-CZ 3.3Å
310F92.7Very high68.4Low104 Ų10478.8 Ų78.846%0.45644%0.436SS..EExtended strand (participates in β ladder)trans-121.2129.7174.7-171.3-106.1000110.2E308 T312 Q332E308-F310 PolarHBondContact O-N 2.92Å; F310-T312 HydrophobicContact CD1-CG2 3.95Å; F310-T312 HydrophobicContact CE1-CG2 3.39Å; F310-T312 HydrophobicContact CZ-CG2 4.33Å; F310-Q332 HydrophobicContact CB-CG 4.31Å; F310-Q332 HydrophobicContact CD1-CG 4.47Å; F310-Q332 PolarHBondContact N-O 3.07Å; F310-Q332 PolarHBondContact O-N 3.38Å
311R89.5Confident67.7Low68 Ų6878.3 Ų78.326%0.25745%0.446SS..EExtended strand (participates in β ladder)trans-113.1132.4174.7-63.6-165.6165.9-134.16.8110.1E309 T330 V331 S400 S422 D423E309-R311 IonicContact OE1-CZ 2.67Å; E309-R311 IonicContact OE1-NE 3.75Å; E309-R311 PolarHBondContact OE1-NE 3.49Å; E309-R311 IonicContact OE1-NH2 2.74Å; R311-T330 WeakPolarHBondContact CA-O 3.33Å; R311-V331 HydrophobicContact CG-CB 4.48Å; R311-V331 HydrophobicContact CG-CG1 4.2Å; R311-V331 HydrophobicContact CG-CG2 4.02Å; R311-V331 VanDerWaalsContact CZ-CG2 3.44Å; R311-S400 PolarHBondContact NE-OG 2.73Å; R311-S400 PolarHBondContact NH2-OG 2.96Å; R311-S400 VanDerWaalsContact NH2-OG 3.08Å; R311-S422 PolarHBondContact NH2-OG 2.89Å; R311-D423 IonicContact CZ-OD1 3.33Å; R311-D423 IonicContact NH1-OD1 3.03Å; R311-D423 PolarHBondContact NH1-OD1 2.94Å; R311-D423 IonicContact NH1-OD2 2.75Å; R311-D423 IonicContact NH2-OD1 3.53Å; R311-D423 PolarHBondContact NH2-OD1 3.17Å
312T81.5Confident66.9Low58 Ų5884.7 Ų84.736%0.35647%0.473SS..EExtended strand (participates in β ladder)trans-102.5113.6172.951.20000109.7F310 S329 T330F310-T312 HydrophobicContact CD1-CG2 3.95Å; F310-T312 HydrophobicContact CE1-CG2 3.39Å; F310-T312 HydrophobicContact CZ-CG2 4.33Å; T312-S329 VanDerWaalsContact O-CA 3.3Å; T312-S329 WeakPolarHBondContact O-CA 3.46Å; T312-S329 PolarHBondContact O-OG 3.17Å; T312-T330 PolarHBondContact N-O 3.08Å; T312-T330 PolarHBondContact O-N 3.39Å; T312-T330 PolarHBondContact OG1-O 3.07Å; T312-T330 PolarHBondContact OG1-OG1 3.31Å
313G63.4Low65.1Low60 Ų6092.6 Ų92.662%0.61951%0.507SS*.  trans-126.6138.9167.300000108.5S315G313-S315 PolarHBondContact O-N 3.04Å
314V44Very low63Low109 Ų10988.9 Ų88.966%0.66151%0.509SS*.  trans-56.7113.8-174.7-176.10000109.6S316V314-S316 PolarHBondContact O-N 2.81Å
315S41.7Very low60.6Low82 Ų8295.2 Ų95.257%0.57355%0.55SS*.  trans-57.3133.4163.752.90000108.5G313 D317G313-S315 PolarHBondContact O-N 3.04Å; S315-D317 PolarHBondContact O-N 2.71Å
316S40.8Very low58.1Low117 Ų117101.8 Ų101.882%0.81858%0.584SS**SBendtrans-60.927.7-174.250.40000117.2V314V314-S316 PolarHBondContact O-N 2.81Å
317D41.9Very low55.6Low135 Ų135108.8 Ų108.872%0.72262%0.621SS**  trans-115.218.7-168.3-66.3-10.1000114.5S315S315-D317 PolarHBondContact O-N 2.71Å
318L38.5Very low53.7Low143 Ų143111.7 Ų111.775%0.74964%0.644SS**SBendtrans-116.6130.4171-86.9125.1000112T320L318-T320 PolarHBondContact O-N 3.43Å
319P38.8Very low52.5Low122 Ų122110.1 Ų110.179%0.79264%0.641SS**  trans-65.3131.9-178.9-5.617.2000111.1N321P319-N321 PolarHBondContact O-N 3.17Å
320T33.6Very low52Low129 Ų129113.2 Ų113.279%0.79166%0.66SS**SBendtrans-51.9110.7173.949.10000112.5L318L318-T320 PolarHBondContact O-N 3.43Å
321N37Very low51.9Low158 Ų158108.9 Ų108.985%0.84564%0.643SS**  trans-173.767.4152.7-93.1-32.4000111.2P319P319-N321 PolarHBondContact O-N 3.17Å
322L41.1Very low52Low179 Ų179110.3 Ų110.394%0.93765%0.652SS**  trans-169.188.1157.4-97.9140.6000107.4G324L322-G324 VanDerWaalsContact C-N 3.31Å; L322-G324 PolarHBondContact O-N 3.07Å
323K32.3Very low52.6Low223 Ų223108.8 Ų108.897%0.9764%0.64SS**  trans-75.685.2170.6-81-176.2174.1179.40109
324G39Very low54.1Low51 Ų51112 Ų11253%0.52664%0.637SS.*  trans-85.5165.3156.800000110.9L322 L326L322-G324 VanDerWaalsContact C-N 3.31Å; L322-G324 PolarHBondContact O-N 3.07Å; G324-L326 PolarHBondContact O-N 2.82Å
325P39.4Very low56.5Low133 Ų133110.2 Ų110.286%0.86462%0.624SS**SBendtrans-71.4115.9-174.528.9-31.1000111.2
326L41.6Very low58.9Low172 Ų172107.7 Ų107.790%0.90160%0.603SS**  trans30.598.4167-100.776.4000116.8G324 S328G324-L326 PolarHBondContact O-N 2.82Å; L326-S328 PolarHBondContact O-N 3.35Å; L326-S328 VanDerWaalsContact O-N 3.15Å
327D42.7Very low61.2Low148 Ų148107.1 Ų107.179%0.79160%0.6SS**  trans-57.8111.2173.1-66.5-38.9000112.1
328S57.1Low63.6Low80 Ų80102.2 Ų102.256%0.55958%0.58SS**PPolyproline II helixtrans-80.9121.5177.5720000111.2L326 T330L326-S328 PolarHBondContact O-N 3.35Å; L326-S328 VanDerWaalsContact O-N 3.15Å; S328-T330 PolarHBondContact O-N 3.17Å
329S70.6Confident66.1Low39 Ų3999.3 Ų99.327%0.27357%0.57SS.*PPolyproline II helixtrans-60.1120.4168.7175.20000109.9T312 Q437T312-S329 VanDerWaalsContact O-CA 3.3Å; T312-S329 WeakPolarHBondContact O-CA 3.46Å; T312-S329 PolarHBondContact O-OG 3.17Å; S329-Q437 PolarHBondContact O-NE2 3.03Å; S329-Q437 PolarHBondContact O-OE1 3.14Å
330T84.8Confident68.7Low67 Ų6794.6 Ų94.641%0.41154%0.539SS..EExtended strand (participates in β ladder)trans-94.5138.6178.470.50000110.9R311 T312 S328R311-T330 WeakPolarHBondContact CA-O 3.33Å; T312-T330 PolarHBondContact N-O 3.08Å; T312-T330 PolarHBondContact O-N 3.39Å; T312-T330 PolarHBondContact OG1-O 3.07Å; T312-T330 PolarHBondContact OG1-OG1 3.31Å; S328-T330 PolarHBondContact O-N 3.17Å
331V90.4Very high71.7Confident14 Ų1491.2 Ų91.29%0.08552%0.518CS..EExtended strand (participates in β ladder)trans-110.2131.7178.5-170.90000109E309 R311 A424 F426 A435E309-V331 HydrophobicContact CG-CG1 3.91Å; R311-V331 HydrophobicContact CG-CB 4.48Å; R311-V331 HydrophobicContact CG-CG1 4.2Å; R311-V331 HydrophobicContact CG-CG2 4.02Å; R311-V331 VanDerWaalsContact CZ-CG2 3.44Å; V331-A424 HydrophobicContact CB-CB 4.44Å; V331-A424 HydrophobicContact CG1-CB 4.21Å; V331-A424 HydrophobicContact CG2-CB 4.27Å; V331-F426 HydrophobicContact CG1-CE1 4Å; V331-F426 HydrophobicContact CG1-CZ 4.31Å; V331-A435 HydrophobicContact CB-CB 4.48Å; V331-A435 HydrophobicContact CG1-CB 3.94Å
332Q92.7Very high74.4Confident97 Ų9784 Ų8445%0.45348%0.479SS..EExtended strand (participates in β ladder)trans-145.6158.5177.462-174.1-45.400111.2F310F310-Q332 HydrophobicContact CB-CG 4.31Å; F310-Q332 HydrophobicContact CD1-CG 4.47Å; F310-Q332 PolarHBondContact N-O 3.07Å; F310-Q332 PolarHBondContact O-N 3.38Å
333Y93.9Very high76.7Confident27 Ų2782 Ų8211%0.10647%0.465CS..EExtended strand (participates in β ladder)trans-91.1134.3165.4-82.4-67.3000110.7E308 E309 H398 F426 C433 A435E308-Y333 WeakPolarHBondContact O-CA 3.13Å; E309-Y333 HydrophobicContact CB-CE1 4.46Å; Y333-H398 AromaticContact CZ-NE2 3.74Å; Y333-H398 PolarHBondContact OH-CD2 3.37Å; Y333-H398 PolarHBondContact OH-NE2 3.04Å; Y333-F426 HydrophobicContact CD2-CD1 4.29Å; Y333-F426 HydrophobicContact CE1-CD1 4.28Å; Y333-F426 HydrophobicContact CE2-CB 3.9Å; Y333-F426 AromaticContact CE2-CD1 3.45Å; Y333-F426 HydrophobicContact CE2-CD1 3.45Å; Y333-F426 VanDerWaalsContact CE2-CD1 3.45Å; Y333-F426 HydrophobicContact CE2-CE1 4.44Å; Y333-F426 HydrophobicContact CE2-CG 4.1Å; Y333-F426 AromaticContact CZ-CD1 3.44Å; Y333-F426 VanDerWaalsContact CZ-CD1 3.44Å; Y333-F426 VanDerWaalsContact OH-CB 3.28Å; Y333-F426 WeakPolarHBondContact OH-CB 3.46Å; Y333-F426 WeakPolarHBondContact OH-CD1 3.46Å; Y333-F426 WeakPolarHBondContact OH-CG 3.41Å; Y333-C433 HydrophobicContact CD2-CB 3.27Å; Y333-C433 HydrophobicContact CE2-CB 3.68Å; Y333-C433 HydrophobicContact CG-CB 3.76Å; Y333-A435 HydrophobicContact CD2-CB 4.09Å; Y333-A435 HydrophobicContact CE2-CB 4.39Å
334K93.4Very high79.5Confident128 Ų12872.3 Ų72.356%0.55743%0.426SS*.EExtended strand (participates in β ladder)trans-105.1125.8168.9-171.3176.5179.8-179.10109.5Y307 E308 L336Y307-K334 WeakPolarHBondContact CA-O 3.44Å; E308-K334 PolarHBondContact N-O 2.75Å; E308-K334 PolarHBondContact O-N 2.84Å; K334-L336 PolarHBondContact O-N 2.87Å
335L94.5Very high82Confident71 Ų7175 Ų7537%0.37243%0.428SS..EExtended strand (participates in β ladder)trans-73.9122.1170.3-177.967.7000109D305 Y307D305-L335 HydrophobicContact CB-CD1 3.85Å; Y307-L335 HydrophobicContact CD1-CB 4.34Å; Y307-L335 HydrophobicContact CD1-CD1 4.14Å; Y307-L335 HydrophobicContact CE1-CB 4.2Å; Y307-L335 HydrophobicContact CE1-CD1 3.79Å; Y307-L335 HydrophobicContact CE2-CD1 4.32Å
336L93.4Very high84.2Confident28 Ų2879.1 Ų79.115%0.14743%0.426CS..EExtended strand (participates in β ladder)trans-87.4133.9179.5-58.2-176.7000110.3I306 E308 K334 V340I306-L336 HydrophobicContact CB-CB 4.34Å; I306-L336 HydrophobicContact CG2-CB 4.37Å; I306-L336 HydrophobicContact CG2-CD1 4.06Å; I306-L336 HydrophobicContact CG2-CG 4.5Å; I306-L336 PolarHBondContact O-N 3.24Å; E308-L336 HydrophobicContact CB-CD1 3.79Å; E308-L336 HydrophobicContact CB-CD2 4.31Å; E308-L336 HydrophobicContact CB-CG 4.1Å; K334-L336 PolarHBondContact O-N 2.87Å; L336-V340 HydrophobicContact CB-CG2 4.14Å; L336-V340 HydrophobicContact CD1-CG1 4.41Å; L336-V340 HydrophobicContact CD1-CG2 3.48Å; L336-V340 VanDerWaalsContact CD1-CG2 3.48Å; L336-V340 HydrophobicContact CG-CG2 4.46Å
337S89.5Confident86.2Confident106 Ų10673.9 Ų73.974%0.74140%0.402SS*.  trans-101.3-18.6-179.358.80000114
338G90.8Very high88.1Confident31 Ų3170.6 Ų70.632%0.3238%0.384SS..SBendtrans-105.2171.1-177.800000113P275 V340P275-G338 VanDerWaalsContact CD-O 3.27Å; P275-G338 WeakPolarHBondContact CD-O 3.47Å; G338-V340 WeakPolarHBondContact O-CG2 3.46Å
339P92.3Very high89.2Confident82 Ų8272.5 Ų72.553%0.53240%0.395SS..  trans-59.8137.2176-21.832.4000112.6P272 I273 D274P272-P339 HydrophobicContact CB-CB 4.07Å; I273-P339 WeakPolarHBondContact O-CA 3.48Å; D274-P339 HydrophobicContact CB-CB 4.49Å; D274-P339 HydrophobicContact CB-CG 4.29Å
340V93.4Very high89.9Confident23 Ų2377.6 Ų77.614%0.13942%0.419CS..EExtended strand (participates in β ladder)trans-121.1134.4-178.2-176.80000110.1P272 I273 I306 L336 G338 I342 I397P272-V340 WeakPolarHBondContact CA-O 3.41Å; I273-V340 PolarHBondContact N-O 2.87Å; I273-V340 PolarHBondContact O-N 3.31Å; I306-V340 HydrophobicContact CD1-CB 4.43Å; I306-V340 HydrophobicContact CD1-CG2 4.21Å; I306-V340 HydrophobicContact CG2-CG2 4.21Å; L336-V340 HydrophobicContact CB-CG2 4.14Å; L336-V340 HydrophobicContact CD1-CG1 4.41Å; L336-V340 HydrophobicContact CD1-CG2 3.48Å; L336-V340 VanDerWaalsContact CD1-CG2 3.48Å; L336-V340 HydrophobicContact CG-CG2 4.46Å; G338-V340 WeakPolarHBondContact O-CG2 3.46Å; V340-I342 HydrophobicContact CG1-CD1 4.13Å; V340-I397 HydrophobicContact CG1-CD1 3.81Å
341T94.9Very high89.8Confident58 Ų5880 Ų8036%0.35643%0.426SS..EExtended strand (participates in β ladder)trans-103.5114174.4-59.30000110.2Q343T341-Q343 PolarHBondContact O-N 3.01Å
342I94.1Very high89.3Confident6 Ų682.9 Ų82.93%0.03145%0.451CS..PPolyproline II helixtrans-76.7118.1175.6-55-55.7000109.6N270 I273 V340 C377 V380 W382 L395 I397N270-I342 PolarHBondContact N-O 2.84Å; I273-I342 HydrophobicContact CD1-CG1 4.33Å; V340-I342 HydrophobicContact CG1-CD1 4.13Å; I342-C377 HydrophobicContact CG2-CB 4.12Å; I342-V380 HydrophobicContact CD1-CG1 4.33Å; I342-V380 HydrophobicContact CD1-CG2 4.34Å; I342-V380 HydrophobicContact CG2-CG2 3.93Å; I342-W382 HydrophobicContact CG1-CZ2 4.38Å; I342-W382 HydrophobicContact CG2-CH2 4.12Å; I342-W382 HydrophobicContact CG2-CZ2 4.27Å; I342-L395 HydrophobicContact CD1-CD2 3.85Å; I342-L395 HydrophobicContact CG1-CD2 4.1Å; I342-I397 HydrophobicContact CD1-CD1 3.53Å; I342-I397 HydrophobicContact CD1-CG1 3.96Å
343Q90.7Very high88.5Confident137 Ų13783.9 Ų83.964%0.6445%0.454SS*.PPolyproline II helixtrans-81.5118.9179.5-61.5-62.1-24.600110.2T341T341-Q343 PolarHBondContact O-N 3.01Å
344S91Very high88Confident21 Ų2184.9 Ų84.915%0.14746%0.464CS..PPolyproline II helixtrans-87.8138.3174.366.50000111.7N270 R346N270-S344 PolarHBondContact ND2-OG 3.06Å; N270-S344 PolarHBondContact OD1-N 2.87Å; N270-S344 PolarHBondContact OD1-OG 3.29Å; S344-R346 PolarHBondContact O-N 2.89Å
345I90.8Very high87.6Confident108 Ų10885.8 Ų85.855%0.55447%0.468SS*.PPolyproline II helixtrans-71.4117.4165.5-56.2171.7000107.7P347 N376 P378I345-P347 WeakPolarHBondContact O-CD 3.41Å; I345-N376 WeakPolarHBondContact CB-O 3.48Å; I345-N376 PolarHBondContact N-O 2.96Å; I345-P378 HydrophobicContact CD1-CG 4.07Å
346R86.5Confident87.4Confident219 Ų21983.3 Ų83.383%0.82646%0.455SS*.PPolyproline II helixtrans-69123.8175.4-67.9-176.3-176.6-177.31.7108.7S344S344-R346 PolarHBondContact O-N 2.89Å
347P82.4Confident87.4Confident62 Ų6282 Ų8240%0.40345%0.448SS..PPolyproline II helixtrans-65.8137177.426.1-31.9000110.1I345 P349 P354I345-P347 WeakPolarHBondContact O-CD 3.41Å; P347-P349 WeakPolarHBondContact O-CD 3.38Å; P347-P354 HydrophobicContact CB-CB 3.6Å
348D83.9Confident87.7Confident79 Ų7976.9 Ų76.942%0.42241%0.413SS..PPolyproline II helixtrans-71.6118.2168.9-179.7-4.3000108.6N350 Q351D348-N350 PolarHBondContact O-N 2.63Å; D348-N350 WeakPolarHBondContact OD1-CB 3.34Å; D348-N350 PolarHBondContact OD1-N 2.89Å; D348-N350 PolarHBondContact OD1-ND2 3.03Å; D348-Q351 HydrophobicContact CB-CB 4.04Å; D348-Q351 PolarHBondContact O-N 3.15Å; D348-Q351 VanDerWaalsContact O-N 3.14Å
349P79.7Confident87.8Confident120 Ų12076.6 Ų76.678%0.77941%0.41SS*.THydrogen-bonded Turntrans-63.1-19.618027.1-35.9000113.4P347P347-P349 WeakPolarHBondContact O-CD 3.38Å
350N84.5Confident88Confident146 Ų14672.8 Ų72.878%0.78139%0.385SS*.THydrogen-bonded Turntrans-87.7-14.8179.3-57.8-51.7000112.8D348D348-N350 PolarHBondContact O-N 2.63Å; D348-N350 WeakPolarHBondContact OD1-CB 3.34Å; D348-N350 PolarHBondContact OD1-N 2.89Å; D348-N350 PolarHBondContact OD1-ND2 3.03Å
351Q83.8Confident88.2Confident117 Ų11771.7 Ų71.755%0.54738%0.378SS..SBendtrans-81123.3178.3-170.3174.42900109.9D348 F353D348-Q351 HydrophobicContact CB-CB 4.04Å; D348-Q351 PolarHBondContact O-N 3.15Å; D348-Q351 VanDerWaalsContact O-N 3.14Å; Q351-F353 PolarHBondContact O-N 2.79Å
352A78.7Confident88.2Confident75 Ų7570.9 Ų70.962%0.6237%0.371SS*.SBendtrans-59.2139.3171.200000110.5
353F76.2Confident88.3Confident117 Ų11771.3 Ų71.351%0.51337%0.372SS..SBendtrans55.863.7-179.7-49.7-74.7000113.6Q351 K355 P590Q351-F353 PolarHBondContact O-N 2.79Å; F353-K355 PolarHBondContact O-N 2.8Å; F353-P590 HydrophobicContact CD1-CG 3.85Å; F353-P590 HydrophobicContact CD2-CG 4.38Å; F353-P590 HydrophobicContact CE1-CG 3.9Å; F353-P590 HydrophobicContact CE2-CG 4.42Å; F353-P590 HydrophobicContact CG-CG 4.1Å; F353-P590 HydrophobicContact CZ-CG 4.19Å
354P82.6Confident88.5Confident48 Ų4864.8 Ų64.831%0.31234%0.342SS..  trans-55.6139.5179.424-33.9000111.2P347 V356P347-P354 HydrophobicContact CB-CB 3.6Å; P354-V356 HydrophobicContact CB-CG1 4.36Å; P354-V356 HydrophobicContact CG-CG1 4.21Å; P354-V356 PolarHBondContact O-N 3.43Å
355K85.5Confident88.5Confident148 Ų14866.1 Ų66.164%0.64335%0.351SS*.SBendtrans-73.171.4177-66.3-174-179.7-179.20110.5F353 D375 N376F353-K355 PolarHBondContact O-N 2.8Å; K355-D375 HydrophobicContact CB-CB 4.4Å; K355-D375 CarbonylContact O-C 3.57Å; K355-N376 WeakPolarHBondContact O-CA 3.37Å; K355-N376 PolarHBondContact O-N 2.8Å; K355-N376 VanDerWaalsContact O-N 3.1Å
356V90.6Very high88.5Confident18 Ų1863.1 Ų63.111%0.10934%0.336CS..  trans-134.1154.7-179.872.90000110.8K231 Y247 Q249 P354K231-V356 PolarHBondContact NZ-O 3.42Å; Y247-V356 HydrophobicContact CD1-CG1 4.36Å; Y247-V356 WeakPolarHBondContact CD1-O 3.19Å; Q249-V356 HydrophobicContact CG-CG2 3.79Å; Q249-V356 VanDerWaalsContact NE2-CG2 3.3Å; P354-V356 HydrophobicContact CB-CG1 4.36Å; P354-V356 HydrophobicContact CG-CG1 4.21Å; P354-V356 PolarHBondContact O-N 3.43Å
357G93Very high88.8Confident0 Ų053.3 Ų53.30%030%0.303CS..SBendtrans97.5173.6177.800000112.9S246 G359 N374 D375S246-G357 CarbonylContact O-C 3.59Å; S246-G357 VanDerWaalsContact O-CA 3.24Å; S246-G357 WeakPolarHBondContact O-CA 3.39Å; G357-G359 PolarHBondContact O-N 3.38Å; G357-G359 VanDerWaalsContact O-N 3.13Å; G357-N374 PolarHBondContact N-OD1 3.02Å; G357-N374 CarbonylContact O-C 3.55Å; G357-N374 WeakPolarHBondContact O-CA 3.32Å; G357-N374 PolarHBondContact O-OD1 2.82Å; G357-D375 PolarHBondContact O-N 2.81Å
358I96.3Very high89.3Confident0 Ų056.5 Ų56.50%031%0.307CS..EExtended strand (participates in β ladder)trans-8394.5-179.1-52.2-49000109.6S232 S246 C251 H267 L360 T361 R373 N374S232-I358 PolarHBondContact OG-O 3.29Å; S246-I358 PolarHBondContact O-N 3.06Å; C251-I358 HydrophobicContact CB-CG1 4.45Å; C251-I358 HydrophobicContact CB-CG2 4.32Å; H267-I358 WeakPolarHBondContact CE1-CD1 3.46Å; H267-I358 VanDerWaalsContact ND1-CD1 3.27Å; H267-I358 WeakPolarHBondContact ND1-CD1 3.22Å; I358-L360 WeakPolarHBondContact CG2-O 3.21Å; I358-T361 HydrophobicContact CG2-CG2 3.77Å; I358-R373 CarbonylContact C-O 3.55Å; I358-R373 VanDerWaalsContact CA-O 3.31Å; I358-R373 WeakPolarHBondContact CA-O 3.24Å; I358-N374 HydrophobicContact CD1-CB 3.75Å
359G94.1Very high89.9Confident24 Ų2453.5 Ų53.525%0.24729%0.29CS..EExtended strand (participates in β ladder)trans-82.5-22.4-176.400000114.5G357 R373G357-G359 PolarHBondContact O-N 3.38Å; G357-G359 VanDerWaalsContact O-N 3.13Å; G359-R373 PolarHBondContact N-O 2.8Å
360L96Very high90.7Very high2 Ų247.8 Ų47.81%0.0125%0.253CS..EExtended strand (participates in β ladder)trans-123.9132.7176.1179.4145.1000110.4I358 E362 A371 T372 R373 L406 W587I358-L360 WeakPolarHBondContact CG2-O 3.21Å; L360-E362 HydrophobicContact CD2-CB 4.45Å; L360-A371 HydrophobicContact CD2-CB 4.26Å; L360-A371 WeakPolarHBondContact CD2-O 3.36Å; L360-T372 VanDerWaalsContact O-CA 3.26Å; L360-T372 WeakPolarHBondContact O-CA 3.38Å; L360-R373 HydrophobicContact CB-CB 3.83Å; L360-R373 PolarHBondContact O-N 2.69Å; L360-R373 VanDerWaalsContact O-N 3.08Å; L360-L406 HydrophobicContact CD1-CB 4.15Å; L360-L406 HydrophobicContact CD1-CD1 4.5Å; L360-L406 HydrophobicContact CD1-CD2 4.4Å; L360-L406 HydrophobicContact CD2-CD1 4.45Å; L360-L406 HydrophobicContact CD2-CD2 4.42Å; L360-W587 HydrophobicContact CB-CH2 4.48Å; L360-W587 HydrophobicContact CB-CZ2 4.48Å; L360-W587 HydrophobicContact CD1-CH2 3.95Å; L360-W587 HydrophobicContact CD1-CZ2 3.33Å; L360-W587 HydrophobicContact CG-CZ2 4.5Å
361T96.4Very high91.3Very high0 Ų040.8 Ų40.80%022%0.216CC..EExtended strand (participates in β ladder)trans-141.4115.8168.944.40000108.1S232 S234 I358 A371 T372S232-T361 WeakPolarHBondContact CB-OG1 3.34Å; S232-T361 WeakPolarHBondContact OG-CG2 3.38Å; S232-T361 PolarHBondContact OG-OG1 2.85Å; S232-T361 VanDerWaalsContact OG-OG1 3.06Å; S234-T361 WeakPolarHBondContact CB-O 3.48Å; S234-T361 PolarHBondContact OG-O 3.29Å; I358-T361 HydrophobicContact CG2-CG2 3.77Å; T361-A371 WeakPolarHBondContact CA-O 3.27Å; T361-T372 HydrophobicContact CG2-CG2 4.09Å
362E96.4Very high92Very high42 Ų4235.2 Ų35.220%0.19619%0.19CC..EExtended strand (participates in β ladder)trans-142.5115.9-177.8-161.1-174.7150.500111.3L360 A371 L406 W408L360-E362 HydrophobicContact CD2-CB 4.45Å; E362-A371 PolarHBondContact N-O 3.19Å; E362-A371 PolarHBondContact O-N 3.02Å; E362-L406 HydrophobicContact CB-CD2 4.46Å; E362-L406 WeakPolarHBondContact OE2-CD2 3.13Å; E362-W408 PolarHBondContact O-NE1 3.28Å; E362-W408 PolarHBondContact OE1-N 2.79Å
363F96Very high92.9Very high14 Ų1432.4 Ų32.46%0.06116%0.163CC..EExtended strand (participates in β ladder)trans-74.2140.8172.8-75.7-86.7000110.7S234 W235 L241 A243 L253 F369 L370 V386 W408S234-F363 WeakPolarHBondContact O-CE2 3.4Å; W235-F363 WeakPolarHBondContact O-CD2 3.46Å; L241-F363 HydrophobicContact CB-CZ 4.31Å; A243-F363 HydrophobicContact CB-CE2 3.63Å; A243-F363 HydrophobicContact CB-CZ 4.03Å; L253-F363 HydrophobicContact CD2-CZ 4.2Å; F363-F369 WeakPolarHBondContact CA-O 3.19Å; F363-L370 HydrophobicContact CD1-CB 4.11Å; F363-L370 HydrophobicContact CD1-CD1 4.16Å; F363-L370 HydrophobicContact CD2-CD1 3.86Å; F363-L370 HydrophobicContact CE1-CB 4.09Å; F363-L370 HydrophobicContact CE1-CD1 4.25Å; F363-L370 HydrophobicContact CE1-CD2 4.42Å; F363-L370 HydrophobicContact CE1-CG 4.49Å; F363-L370 HydrophobicContact CE2-CD1 3.94Å; F363-L370 HydrophobicContact CG-CD1 3.98Å; F363-L370 HydrophobicContact CZ-CD1 4.14Å; F363-L370 HydrophobicContact CZ-CD2 4.22Å; F363-V386 HydrophobicContact CE1-CG1 4.48Å; F363-V386 HydrophobicContact CE1-CG2 4.09Å; F363-W408 VanDerWaalsContact O-CD1 3.27Å
364S95.1Very high93.8Very high0 Ų026.9 Ų26.90%014%0.139CC..  trans-53.4157.1161.552.70000112P237 D366 G367 R368 F369 S413P237-S364 WeakPolarHBondContact CG-O 3.41Å; S364-D366 PolarHBondContact O-N 2.78Å; S364-D366 VanDerWaalsContact O-N 3.15Å; S364-D366 PolarHBondContact OG-OD1 2.79Å; S364-G367 PolarHBondContact O-N 3.01Å; S364-G367 PolarHBondContact OG-N 3.44Å; S364-R368 PolarHBondContact OG-N 3.21Å; S364-F369 PolarHBondContact N-O 2.79Å; S364-F369 WeakPolarHBondContact OG-CA 3.42Å; S364-F369 PolarHBondContact OG-N 3.29Å; S364-F369 PolarHBondContact OG-O 3.2Å; S364-S413 WeakPolarHBondContact CB-O 3.47Å
365S90.7Very high94.4Very high50 Ų5025.5 Ų25.535%0.3513%0.129SC..THydrogen-bonded Turntrans-63.1-21.3-174.747.50000114.3P237 D409 S413P237-S365 WeakPolarHBondContact CG-O 3.38Å; S365-D409 PolarHBondContact OG-O 3.09Å; S365-S413 WeakPolarHBondContact OG-CA 3.24Å
366D90.4Very high94.7Very high45 Ų4518.7 Ų18.724%0.24110%0.1CC..THydrogen-bonded Turntrans-99.3-4.9170.267.12.6000114.4S364 R368 S413S364-D366 PolarHBondContact O-N 2.78Å; S364-D366 VanDerWaalsContact O-N 3.15Å; S364-D366 PolarHBondContact OG-OD1 2.79Å; D366-R368 VanDerWaalsContact C-N 3.31Å; D366-R368 VanDerWaalsContact CG-CG 3.49Å; D366-R368 PolarHBondContact O-N 2.8Å; D366-R368 VanDerWaalsContact OD1-CB 3.3Å; D366-R368 WeakPolarHBondContact OD1-CB 3.11Å; D366-R368 WeakPolarHBondContact OD1-CG 3.17Å; D366-R368 PolarHBondContact OD1-N 2.96Å; D366-R368 WeakPolarHBondContact OD2-CD 3.31Å; D366-R368 WeakPolarHBondContact OD2-CG 3.16Å; D366-R368 IonicContact OD2-CZ 3.84Å; D366-R368 IonicContact OD2-NE 3.58Å; D366-R368 PolarHBondContact OD2-NE 3.49Å; D366-R368 IonicContact OD2-NH1 3.82Å; D366-S413 WeakPolarHBondContact OD2-CB 3.4Å; D366-S413 PolarHBondContact OD2-OG 3.27Å
367G93Very high95Very high13 Ų1317.9 Ų17.913%0.13410%0.095CC..SBendtrans774.5-177.800000115.5S364S364-G367 PolarHBondContact O-N 3.01Å; S364-G367 PolarHBondContact OG-N 3.44Å
368R93.6Very high95Very high129 Ų12918.5 Ų18.549%0.48710%0.099SC..SBendtrans-71.8-31.4-179.4-69.9-174.4178.9161.5-2.3113.3S364 D366 V386 D387S364-R368 PolarHBondContact OG-N 3.21Å; D366-R368 VanDerWaalsContact C-N 3.31Å; D366-R368 VanDerWaalsContact CG-CG 3.49Å; D366-R368 PolarHBondContact O-N 2.8Å; D366-R368 VanDerWaalsContact OD1-CB 3.3Å; D366-R368 WeakPolarHBondContact OD1-CB 3.11Å; D366-R368 WeakPolarHBondContact OD1-CG 3.17Å; D366-R368 PolarHBondContact OD1-N 2.96Å; D366-R368 WeakPolarHBondContact OD2-CD 3.31Å; D366-R368 WeakPolarHBondContact OD2-CG 3.16Å; D366-R368 IonicContact OD2-CZ 3.84Å; D366-R368 IonicContact OD2-NE 3.58Å; D366-R368 PolarHBondContact OD2-NE 3.49Å; D366-R368 IonicContact OD2-NH1 3.82Å; R368-V386 PolarHBondContact O-N 2.81Å; R368-D387 HydrophobicContact CB-CB 4.33Å; R368-D387 VanDerWaalsContact CD-OD2 3.31Å; R368-D387 WeakPolarHBondContact CD-OD2 3.02Å; R368-D387 HydrophobicContact CG-CB 4.04Å; R368-D387 WeakPolarHBondContact CG-OD2 3.39Å; R368-D387 IonicContact NE-OD2 3.83Å
369F95.2Very high95Very high15 Ų1520.8 Ų20.87%0.06611%0.111CC..EExtended strand (participates in β ladder)trans-117.1147.8176.6-60-77.7000111.8F363 S364 I383 W384 F393 W408 A414 W428 P430F363-F369 WeakPolarHBondContact CA-O 3.19Å; S364-F369 PolarHBondContact N-O 2.79Å; S364-F369 WeakPolarHBondContact OG-CA 3.42Å; S364-F369 PolarHBondContact OG-N 3.29Å; S364-F369 PolarHBondContact OG-O 3.2Å; F369-I383 HydrophobicContact CB-CG2 4.11Å; F369-I383 HydrophobicContact CD1-CG2 3.94Å; F369-I383 HydrophobicContact CG-CG2 4.3Å; F369-W384 CarbonylContact C-O 3.56Å; F369-W384 VanDerWaalsContact CA-O 3.22Å; F369-W384 WeakPolarHBondContact CA-O 3.41Å; F369-F393 HydrophobicContact CE1-CB 4.36Å; F369-F393 AromaticContact CE1-CD1 3.97Å; F369-F393 HydrophobicContact CE1-CD1 3.97Å; F369-F393 HydrophobicContact CE1-CD2 4.11Å; F369-F393 HydrophobicContact CE1-CE1 4.32Å; F369-F393 HydrophobicContact CE1-CE2 4.44Å; F369-F393 AromaticContact CE1-CG 3.86Å; F369-F393 HydrophobicContact CE1-CG 3.86Å; F369-W408 HydrophobicContact CB-CH2 3.56Å; F369-W408 HydrophobicContact CB-CZ2 3.92Å; F369-W408 HydrophobicContact CB-CZ3 4.34Å; F369-W408 HydrophobicContact CG-CH2 4.27Å; F369-A414 HydrophobicContact CD2-CB 4.08Å; F369-A414 HydrophobicContact CE2-CB 3.7Å; F369-W428 AromaticContact CD1-CH2 3.84Å; F369-W428 HydrophobicContact CD1-CH2 3.84Å; F369-W428 HydrophobicContact CD2-CH2 4.12Å; F369-W428 HydrophobicContact CD2-CZ3 4.34Å; F369-W428 AromaticContact CE1-CH2 3.87Å; F369-W428 HydrophobicContact CE1-CH2 3.87Å; F369-W428 HydrophobicContact CE2-CH2 4.16Å; F369-W428 AromaticContact CG-CH2 3.96Å; F369-W428 HydrophobicContact CG-CH2 3.96Å; F369-W428 HydrophobicContact CG-CZ3 4.35Å; F369-W428 HydrophobicContact CZ-CH2 4.03Å; F369-P430 HydrophobicContact CE2-CG 3.73Å; F369-P430 HydrophobicContact CZ-CB 4.35Å; F369-P430 HydrophobicContact CZ-CG 3.63Å
370L96.4Very high95.2Very high0 Ų019.7 Ų19.70%010%0.1CC..EExtended strand (participates in β ladder)trans-123.3120.1169.5173.864.5000108.5A243 L253 L265 F363 T372 W384 V386A243-L370 HydrophobicContact CB-CD1 4.4Å; A243-L370 HydrophobicContact CB-CD2 4.1Å; L253-L370 HydrophobicContact CD2-CD2 3.79Å; L265-L370 HydrophobicContact CD1-CD2 3.73Å; F363-L370 HydrophobicContact CD1-CB 4.11Å; F363-L370 HydrophobicContact CD1-CD1 4.16Å; F363-L370 HydrophobicContact CD2-CD1 3.86Å; F363-L370 HydrophobicContact CE1-CB 4.09Å; F363-L370 HydrophobicContact CE1-CD1 4.25Å; F363-L370 HydrophobicContact CE1-CD2 4.42Å; F363-L370 HydrophobicContact CE1-CG 4.49Å; F363-L370 HydrophobicContact CE2-CD1 3.94Å; F363-L370 HydrophobicContact CG-CD1 3.98Å; F363-L370 HydrophobicContact CZ-CD1 4.14Å; F363-L370 HydrophobicContact CZ-CD2 4.22Å; L370-T372 HydrophobicContact CD1-CG2 4.43Å; L370-T372 HydrophobicContact CD2-CG2 3.98Å; L370-T372 HydrophobicContact CG-CG2 3.81Å; L370-W384 HydrophobicContact CB-CB 4.42Å; L370-W384 PolarHBondContact N-O 3.15Å; L370-W384 PolarHBondContact O-N 2.74Å; L370-V386 HydrophobicContact CB-CG2 3.87Å
371A97.5Very high95.2Very high0 Ų019.6 Ų19.60%010%0.099CC..EExtended strand (participates in β ladder)trans-86.2132.2168.900000109.4L360 T361 E362 I381 W382 L406 W408L360-A371 HydrophobicContact CD2-CB 4.26Å; L360-A371 WeakPolarHBondContact CD2-O 3.36Å; T361-A371 WeakPolarHBondContact CA-O 3.27Å; E362-A371 PolarHBondContact N-O 3.19Å; E362-A371 PolarHBondContact O-N 3.02Å; A371-I381 HydrophobicContact CB-CG2 4.28Å; A371-W382 CarbonylContact C-O 3.19Å; A371-W382 WeakPolarHBondContact CA-O 3.45Å; A371-L406 HydrophobicContact CB-CD1 4.37Å; A371-L406 HydrophobicContact CB-CD2 4.12Å; A371-W408 HydrophobicContact CB-CZ2 3.9Å
372T97.8Very high95.3Very high0 Ų019.6 Ų19.60%010%0.099CC..EExtended strand (participates in β ladder)trans-132.9154.9174.366.10000111.7C251 H267 L360 T361 L370 W382 W384C251-T372 HydrophobicContact CB-CG2 4.41Å; H267-T372 WeakPolarHBondContact NE2-CB 3.49Å; H267-T372 PolarHBondContact NE2-OG1 3.22Å; L360-T372 VanDerWaalsContact O-CA 3.26Å; L360-T372 WeakPolarHBondContact O-CA 3.38Å; T361-T372 HydrophobicContact CG2-CG2 4.09Å; L370-T372 HydrophobicContact CD1-CG2 4.43Å; L370-T372 HydrophobicContact CD2-CG2 3.98Å; L370-T372 HydrophobicContact CG-CG2 3.81Å; T372-W382 PolarHBondContact N-O 2.84Å; T372-W382 PolarHBondContact O-N 2.97Å; T372-W384 PolarHBondContact OG1-NE1 2.83Å
373R97.4Very high95.3Very high16 Ų1617.6 Ų17.66%0.069%0.09CC..EExtended strand (participates in β ladder)trans-140.8132.8174.7-164.7-174.673.7166.21.9112.4I358 G359 L360 D375 P378 V380 I381 V403I358-R373 CarbonylContact C-O 3.55Å; I358-R373 VanDerWaalsContact CA-O 3.31Å; I358-R373 WeakPolarHBondContact CA-O 3.24Å; G359-R373 PolarHBondContact N-O 2.8Å; L360-R373 HydrophobicContact CB-CB 3.83Å; L360-R373 PolarHBondContact O-N 2.69Å; L360-R373 VanDerWaalsContact O-N 3.08Å; R373-D375 IonicContact CZ-OD1 3.24Å; R373-D375 IonicContact NE-OD1 2.63Å; R373-D375 IonicContact NH2-OD1 3.31Å; R373-D375 PolarHBondContact NH2-OD1 2.95Å; R373-P378 PolarHBondContact NH1-O 3.14Å; R373-V380 WeakPolarHBondContact CG-O 3.33Å; R373-I381 HydrophobicContact CB-CD1 3.86Å; R373-I381 HydrophobicContact CG-CD1 3.82Å; R373-V403 PolarHBondContact NH1-O 3.48Å
374N95.9Very high95.3Very high0 Ų017 Ų170%09%0.087CC..EExtended strand (participates in β ladder)trans-89.2126.7168.4-165.7-9.1000110.1Q249 H267 G357 I358 N376 C377 W382Q249-N374 PolarHBondContact OE1-ND2 2.81Å; H267-N374 HydrophobicContact CB-CB 4.46Å; G357-N374 PolarHBondContact N-OD1 3.02Å; G357-N374 CarbonylContact O-C 3.55Å; G357-N374 WeakPolarHBondContact O-CA 3.32Å; G357-N374 PolarHBondContact O-OD1 2.82Å; I358-N374 HydrophobicContact CD1-CB 3.75Å; N374-N376 PolarHBondContact ND2-OD1 2.79Å; N374-N376 PolarHBondContact O-N 2.86Å; N374-N376 PolarHBondContact OD1-OD1 2.8Å; N374-N376 VanDerWaalsContact OD1-OD1 3.05Å; N374-C377 CarbonylContact O-C 3.56Å; N374-C377 WeakPolarHBondContact O-CA 3.46Å; N374-C377 PolarHBondContact O-N 2.93Å; N374-W382 HydrophobicContact CB-CZ3 4.47Å
375D94.4Very high95.2Very high19 Ų1917.2 Ų17.210%0.1029%0.089CC..THydrogen-bonded Turntrans-69.9-16.1-173.5-73.6-14.3000113.9K231 K355 G357 R373K231-D375 WeakPolarHBondContact CE-OD2 3.25Å; K231-D375 IonicContact NZ-OD2 3.63Å; K231-D375 PolarHBondContact NZ-OD2 2.92Å; K355-D375 HydrophobicContact CB-CB 4.4Å; K355-D375 CarbonylContact O-C 3.57Å; G357-D375 PolarHBondContact O-N 2.81Å; R373-D375 IonicContact CZ-OD1 3.24Å; R373-D375 IonicContact NE-OD1 2.63Å; R373-D375 IonicContact NH2-OD1 3.31Å; R373-D375 PolarHBondContact NH2-OD1 2.95Å
376N93.6Very high95.2Very high6 Ų615.9 Ų15.93%0.0328%0.079CC..THydrogen-bonded Turntrans-79.6-9170.572.1-4.5000112.9Q249 I345 K355 N374 P378Q249-N376 PolarHBondContact OE1-ND2 3.25Å; I345-N376 WeakPolarHBondContact CB-O 3.48Å; I345-N376 PolarHBondContact N-O 2.96Å; K355-N376 WeakPolarHBondContact O-CA 3.37Å; K355-N376 PolarHBondContact O-N 2.8Å; K355-N376 VanDerWaalsContact O-N 3.1Å; N374-N376 PolarHBondContact ND2-OD1 2.79Å; N374-N376 PolarHBondContact O-N 2.86Å; N374-N376 PolarHBondContact OD1-OD1 2.8Å; N374-N376 VanDerWaalsContact OD1-OD1 3.05Å; N376-P378 VanDerWaalsContact C-CD 3.48Å
377C95.2Very high95Very high0 Ų016.9 Ų16.90%08%0.084CC..SBendtrans-130.361.7173.9-56.60000108.5V269 I342 N374 N379 V380 W382V269-C377 WeakPolarHBondContact CG1-SG 3.41Å; I342-C377 HydrophobicContact CG2-CB 4.12Å; N374-C377 CarbonylContact O-C 3.56Å; N374-C377 WeakPolarHBondContact O-CA 3.46Å; N374-C377 PolarHBondContact O-N 2.93Å; C377-N379 PolarHBondContact O-N 2.84Å; C377-V380 HydrophobicContact CB-CB 4.37Å; C377-V380 HydrophobicContact CB-CG2 4.41Å; C377-V380 PolarHBondContact O-N 2.99Å; C377-W382 HydrophobicContact CB-CH2 3.87Å; C377-W382 HydrophobicContact CB-CZ3 4.28Å
378P94.5Very high94.1Very high13 Ų1324.9 Ų24.98%0.08411%0.11CC..THydrogen-bonded Turntrans-67.5-12.8-16630.1-38000114I345 R373 N376 C402 V403I345-P378 HydrophobicContact CD1-CG 4.07Å; R373-P378 PolarHBondContact NH1-O 3.14Å; N376-P378 VanDerWaalsContact C-CD 3.48Å; P378-C402 HydrophobicContact CB-CB 3.93Å; P378-C402 HydrophobicContact CG-CB 4.33Å; P378-C402 WeakPolarHBondContact CG-SG 3.43Å; P378-V403 PolarHBondContact O-N 2.87Å
379N95.7Very high93.2Very high48 Ų4823.3 Ų23.326%0.25710%0.104SC..THydrogen-bonded Turntrans-93-0.4177.965.8-46.1000113.8C377 H398 G401C377-N379 PolarHBondContact O-N 2.84Å; N379-H398 HydrophobicContact CB-CB 4.44Å; N379-H398 WeakPolarHBondContact CB-O 3.3Å; N379-H398 PolarHBondContact ND2-O 2.89Å; N379-H398 WeakPolarHBondContact O-CB 3.45Å; N379-H398 PolarHBondContact O-N 3.42Å; N379-H398 PolarHBondContact O-ND1 2.78Å; N379-G401 WeakPolarHBondContact CB-O 3.46Å
380V97.3Very high92.9Very high2 Ų224.3 Ų24.31%0.01211%0.11CC..EExtended strand (participates in β ladder)trans-118.6130.2-175.6-174.70000111.4I342 R373 C377 W382 L395 L396 I397I342-V380 HydrophobicContact CD1-CG1 4.33Å; I342-V380 HydrophobicContact CD1-CG2 4.34Å; I342-V380 HydrophobicContact CG2-CG2 3.93Å; R373-V380 WeakPolarHBondContact CG-O 3.33Å; C377-V380 HydrophobicContact CB-CB 4.37Å; C377-V380 HydrophobicContact CB-CG2 4.41Å; C377-V380 PolarHBondContact O-N 2.99Å; V380-W382 HydrophobicContact CB-CE3 4.26Å; V380-W382 HydrophobicContact CB-CH2 3.56Å; V380-W382 HydrophobicContact CB-CZ2 4.44Å; V380-W382 HydrophobicContact CB-CZ3 3.47Å; V380-W382 VanDerWaalsContact CB-CZ3 3.47Å; V380-W382 HydrophobicContact CG1-CD2 4.2Å; V380-W382 HydrophobicContact CG1-CE3 3.83Å; V380-W382 HydrophobicContact CG1-CH2 3.38Å; V380-W382 HydrophobicContact CG1-CZ2 3.79Å; V380-W382 HydrophobicContact CG1-CZ3 3.42Å; V380-W382 VanDerWaalsContact CG1-CZ3 3.42Å; V380-W382 HydrophobicContact CG2-CH2 4.47Å; V380-W382 WeakPolarHBondContact O-CZ3 3.3Å; V380-L395 HydrophobicContact CG1-CD1 3.5Å; V380-L395 VanDerWaalsContact CG1-CD1 3.5Å; V380-L395 HydrophobicContact CG1-CG 3.94Å; V380-L396 CarbonylContact C-O 3.49Å; V380-L396 VanDerWaalsContact CA-O 3.22Å; V380-L396 WeakPolarHBondContact CA-O 3.2Å; V380-I397 HydrophobicContact CG1-CG1 4.27Å; V380-I397 HydrophobicContact CG2-CG1 4.33Å; V380-I397 HydrophobicContact CG2-CG2 4.35Å
381I97.7Very high92.7Very high0 Ų024.4 Ų24.40%011%0.11CC..EExtended strand (participates in β ladder)trans-113.1129.3175.1-57.8-61.9000109.7A371 R373 I383 L396 V403 L406 L418A371-I381 HydrophobicContact CB-CG2 4.28Å; R373-I381 HydrophobicContact CB-CD1 3.86Å; R373-I381 HydrophobicContact CG-CD1 3.82Å; I381-I383 HydrophobicContact CG2-CG1 4.12Å; I381-L396 HydrophobicContact CB-CB 4.26Å; I381-L396 PolarHBondContact N-O 2.99Å; I381-L396 PolarHBondContact O-N 2.83Å; I381-V403 HydrophobicContact CD1-CB 4.14Å; I381-V403 HydrophobicContact CD1-CG1 4.18Å; I381-V403 HydrophobicContact CD1-CG2 3.93Å; I381-V403 HydrophobicContact CG1-CG2 3.83Å; I381-L406 HydrophobicContact CD1-CD1 3.81Å; I381-L406 HydrophobicContact CG1-CD1 3.94Å; I381-L406 HydrophobicContact CG2-CD1 3.88Å; I381-L418 HydrophobicContact CG1-CD2 4.34Å
382W97.1Very high92.6Very high0 Ų024.4 Ų24.40%011%0.111CC..EExtended strand (participates in β ladder)trans-97.9126.6173-72.7-109.2000108.8H267 I342 A371 T372 N374 C377 V380 W384 L392 L395H267-W382 HydrophobicContact CB-CZ2 4.4Å; H267-W382 AromaticContact CD2-CD2 3.68Å; H267-W382 AromaticContact CD2-CE3 3.99Å; H267-W382 AromaticContact CD2-CG 3.71Å; I342-W382 HydrophobicContact CG1-CZ2 4.38Å; I342-W382 HydrophobicContact CG2-CH2 4.12Å; I342-W382 HydrophobicContact CG2-CZ2 4.27Å; A371-W382 CarbonylContact C-O 3.19Å; A371-W382 WeakPolarHBondContact CA-O 3.45Å; T372-W382 PolarHBondContact N-O 2.84Å; T372-W382 PolarHBondContact O-N 2.97Å; N374-W382 HydrophobicContact CB-CZ3 4.47Å; C377-W382 HydrophobicContact CB-CH2 3.87Å; C377-W382 HydrophobicContact CB-CZ3 4.28Å; V380-W382 HydrophobicContact CB-CE3 4.26Å; V380-W382 HydrophobicContact CB-CH2 3.56Å; V380-W382 HydrophobicContact CB-CZ2 4.44Å; V380-W382 HydrophobicContact CB-CZ3 3.47Å; V380-W382 VanDerWaalsContact CB-CZ3 3.47Å; V380-W382 HydrophobicContact CG1-CD2 4.2Å; V380-W382 HydrophobicContact CG1-CE3 3.83Å; V380-W382 HydrophobicContact CG1-CH2 3.38Å; V380-W382 HydrophobicContact CG1-CZ2 3.79Å; V380-W382 HydrophobicContact CG1-CZ3 3.42Å; V380-W382 VanDerWaalsContact CG1-CZ3 3.42Å; V380-W382 HydrophobicContact CG2-CH2 4.47Å; V380-W382 WeakPolarHBondContact O-CZ3 3.3Å; W382-W384 HydrophobicContact CB-CZ2 4.18Å; W382-W384 AromaticContact CD1-CZ2 3.99Å; W382-W384 HydrophobicContact CG-CZ2 4.34Å; W382-L392 HydrophobicContact CB-CD1 3.91Å; W382-L392 HydrophobicContact CG-CD1 4.16Å; W382-L395 HydrophobicContact CB-CD1 4.43Å; W382-L395 VanDerWaalsContact CD1-CD1 3.5Å; W382-L395 HydrophobicContact CD2-CD1 3.55Å; W382-L395 VanDerWaalsContact CE2-CD1 3.41Å; W382-L395 HydrophobicContact CE3-CD1 4.32Å; W382-L395 HydrophobicContact CG-CD1 3.59Å; W382-L395 HydrophobicContact CZ2-CD1 4.05Å
383I96.5Very high92.3Very high0 Ų025.6 Ų25.60%012%0.116CC..EExtended strand (participates in β ladder)trans-112.4114.1176.2-57.9178.9000108.1F369 I381 F393 S394 L396 W408 L416 W428F369-I383 HydrophobicContact CB-CG2 4.11Å; F369-I383 HydrophobicContact CD1-CG2 3.94Å; F369-I383 HydrophobicContact CG-CG2 4.3Å; I381-I383 HydrophobicContact CG2-CG1 4.12Å; I383-F393 WeakPolarHBondContact O-CA 3.43Å; I383-F393 WeakPolarHBondContact O-CB 3.27Å; I383-F393 PolarHBondContact O-N 3.35Å; I383-S394 PolarHBondContact N-O 3.07Å; I383-S394 PolarHBondContact O-N 3.06Å; I383-S394 VanDerWaalsContact O-N 3.11Å; I383-L396 HydrophobicContact CD1-CD1 3.83Å; I383-L396 HydrophobicContact CD1-CG 4.2Å; I383-W408 HydrophobicContact CG2-CH2 4.23Å; I383-L416 HydrophobicContact CD1-CD2 3.92Å; I383-W428 HydrophobicContact CB-CZ2 4.49Å; I383-W428 HydrophobicContact CD1-CB 4.36Å; I383-W428 HydrophobicContact CD1-CD2 3.35Å; I383-W428 HydrophobicContact CD1-CE3 3.76Å; I383-W428 HydrophobicContact CD1-CG 3.63Å; I383-W428 HydrophobicContact CD1-CH2 4.43Å; I383-W428 HydrophobicContact CD1-CZ2 4.09Å; I383-W428 HydrophobicContact CD1-CZ3 4.28Å; I383-W428 HydrophobicContact CG2-CH2 3.69Å; I383-W428 HydrophobicContact CG2-CZ2 3.83Å; I383-W428 HydrophobicContact CG2-CZ3 4.15Å
384W95.6Very high92.2Very high0 Ų024.8 Ų24.80%011%0.113CC..EExtended strand (participates in β ladder)trans-98133.3-178.7-53.186.3000109.8L265 K266 H267 L279 F369 L370 T372 W382 S391 L392L265-W384 HydrophobicContact CB-CD2 4.27Å; L265-W384 HydrophobicContact CB-CE3 4.44Å; L265-W384 HydrophobicContact CB-CH2 4.16Å; L265-W384 HydrophobicContact CB-CZ2 3.94Å; L265-W384 HydrophobicContact CB-CZ3 4.39Å; L265-W384 HydrophobicContact CD1-CB 4.46Å; L265-W384 HydrophobicContact CD1-CD2 3.93Å; L265-W384 HydrophobicContact CD1-CG 3.85Å; L265-W384 HydrophobicContact CD2-CD2 4.12Å; L265-W384 HydrophobicContact CD2-CE3 3.89Å; L265-W384 HydrophobicContact CD2-CZ3 4.3Å; L265-W384 HydrophobicContact CG-CD2 4.34Å; K266-W384 WeakPolarHBondContact O-CH2 3.43Å; H267-W384 AromaticContact NE2-CZ2 3.94Å; H267-W384 AromaticContact NE2-NE1 3.9Å; L279-W384 HydrophobicContact CD2-CH2 4.45Å; F369-W384 CarbonylContact C-O 3.56Å; F369-W384 VanDerWaalsContact CA-O 3.22Å; F369-W384 WeakPolarHBondContact CA-O 3.41Å; L370-W384 HydrophobicContact CB-CB 4.42Å; L370-W384 PolarHBondContact N-O 3.15Å; L370-W384 PolarHBondContact O-N 2.74Å; T372-W384 PolarHBondContact OG1-NE1 2.83Å; W382-W384 HydrophobicContact CB-CZ2 4.18Å; W382-W384 AromaticContact CD1-CZ2 3.99Å; W382-W384 HydrophobicContact CG-CZ2 4.34Å; W384-S391 CarbonylContact C-O 3.6Å; W384-S391 WeakPolarHBondContact CA-O 3.43Å; W384-L392 HydrophobicContact CD2-CD1 4.21Å; W384-L392 HydrophobicContact CE3-CB 4.06Å; W384-L392 HydrophobicContact CE3-CD1 4.34Å; W384-L392 HydrophobicContact CH2-CB 4.39Å; W384-L392 HydrophobicContact CH2-CD1 4.39Å; W384-L392 HydrophobicContact CZ2-CD1 4.3Å; W384-L392 HydrophobicContact CZ3-CB 3.86Å; W384-L392 HydrophobicContact CZ3-CD1 4.43Å
385S93.7Very high92.3Very high5 Ų524.8 Ų24.84%0.03511%0.113CC..EExtended strand (participates in β ladder)trans-79.9127.8163.71660000107.8D387 L390 S391S385-D387 PolarHBondContact OG-OD1 2.81Å; S385-L390 CarbonylContact O-C 3.57Å; S385-L390 WeakPolarHBondContact O-CA 3.34Å; S385-L390 PolarHBondContact O-N 3.34Å; S385-S391 PolarHBondContact N-O 2.83Å; S385-S391 PolarHBondContact O-N 3.23Å
386V91.7Very high92.4Very high23 Ų2323.9 Ų23.914%0.13911%0.108CC..  trans-102-34.4-176.9-179.60000111.1L241 F363 R368 L370L241-V386 HydrophobicContact CD1-CG1 3.4Å; F363-V386 HydrophobicContact CE1-CG1 4.48Å; F363-V386 HydrophobicContact CE1-CG2 4.09Å; R368-V386 PolarHBondContact O-N 2.81Å; L370-V386 HydrophobicContact CB-CG2 3.87Å
387D84.3Confident92.6Very high65 Ų6524.1 Ų24.135%0.34811%0.109SC..SBendtrans-79.9-32.6-171.364.3-27000115R368 S385R368-D387 HydrophobicContact CB-CB 4.33Å; R368-D387 VanDerWaalsContact CD-OD2 3.31Å; R368-D387 WeakPolarHBondContact CD-OD2 3.02Å; R368-D387 HydrophobicContact CG-CB 4.04Å; R368-D387 WeakPolarHBondContact CG-OD2 3.39Å; R368-D387 IonicContact NE-OD2 3.83Å; S385-D387 PolarHBondContact OG-OD1 2.81Å
388R74.5Confident92.6Very high182 Ų18224.1 Ų24.169%0.68711%0.109SC*.SBendtrans-96.8-62.1-172.5-66.1179.6-171.7-166.30.9113.9
389R75.3Confident92.5Very high95 Ų9527.3 Ų27.336%0.35813%0.128SC..SBendtrans-133.15-168.5-72.3-170.2175.2-179-0.3114.1R300R300-R389 PolarHBondContact O-NH1 3.39Å
390L89.7Confident92.3Very high36 Ų3627 Ų2719%0.18813%0.13CC..SBendtrans38.773.7-169.5-169.551000110.9L253 A263 L265 P281 S385L253-L390 HydrophobicContact CD1-CD1 3.62Å; L253-L390 HydrophobicContact CD1-CD2 4.29Å; A263-L390 HydrophobicContact CB-CD2 3.28Å; A263-L390 HydrophobicContact CB-CG 4.13Å; L265-L390 HydrophobicContact CD2-CD1 4.19Å; P281-L390 WeakPolarHBondContact CD-O 3.43Å; P281-L390 HydrophobicContact CG-CB 4.37Å; P281-L390 HydrophobicContact CG-CG 3.88Å; P281-L390 WeakPolarHBondContact CG-O 3.32Å; S385-L390 CarbonylContact O-C 3.57Å; S385-L390 WeakPolarHBondContact O-CA 3.34Å; S385-L390 PolarHBondContact O-N 3.34Å
391S92Very high92Very high2 Ų228.2 Ų28.21%0.01414%0.143CC..EExtended strand (participates in β ladder)trans-149.9165-172.466.90000111.3W384 S385 F393W384-S391 CarbonylContact C-O 3.6Å; W384-S391 WeakPolarHBondContact CA-O 3.43Å; S385-S391 PolarHBondContact N-O 2.83Å; S385-S391 PolarHBondContact O-N 3.23Å; S391-F393 PolarHBondContact O-N 2.92Å
392L93.7Very high91.8Very high1 Ų131.4 Ų31.41%0.00516%0.164CC..EExtended strand (participates in β ladder)trans-63.9131.1172.2-171.461.3000108.9L279 I304 W382 W384L279-L392 HydrophobicContact CB-CB 3.94Å; L279-L392 HydrophobicContact CB-CD2 4.21Å; L279-L392 HydrophobicContact CD2-CB 4.33Å; L279-L392 HydrophobicContact CD2-CD2 3.76Å; L279-L392 PolarHBondContact O-N 3.36Å; I304-L392 HydrophobicContact CD1-CB 4.21Å; I304-L392 HydrophobicContact CD1-CD2 3.93Å; I304-L392 HydrophobicContact CD1-CG 4.29Å; I304-L392 HydrophobicContact CG1-CB 4.32Å; I304-L392 HydrophobicContact CG1-CD2 4.46Å; I304-L392 HydrophobicContact CG1-CG 4.36Å; I304-L392 HydrophobicContact CG2-CD2 4.16Å; I304-L392 HydrophobicContact CG2-CG 4.16Å; W382-L392 HydrophobicContact CB-CD1 3.91Å; W382-L392 HydrophobicContact CG-CD1 4.16Å; W384-L392 HydrophobicContact CD2-CD1 4.21Å; W384-L392 HydrophobicContact CE3-CB 4.06Å; W384-L392 HydrophobicContact CE3-CD1 4.34Å; W384-L392 HydrophobicContact CH2-CB 4.39Å; W384-L392 HydrophobicContact CH2-CD1 4.39Å; W384-L392 HydrophobicContact CZ2-CD1 4.3Å; W384-L392 HydrophobicContact CZ3-CB 3.86Å; W384-L392 HydrophobicContact CZ3-CD1 4.43Å
393F93.5Very high91.7Very high24 Ų2431.5 Ų31.511%0.10517%0.165CC..EExtended strand (participates in β ladder)trans-110.8-46.7-178.5-173.9-83.3000111.2H302 D305 F369 I383 S391 W428 P430H302-F393 AromaticContact NE2-CD2 3.62Å; H302-F393 AromaticContact NE2-CE2 3.7Å; D305-F393 PolarHBondContact N-O 3.42Å; F369-F393 HydrophobicContact CE1-CB 4.36Å; F369-F393 AromaticContact CE1-CD1 3.97Å; F369-F393 HydrophobicContact CE1-CD1 3.97Å; F369-F393 HydrophobicContact CE1-CD2 4.11Å; F369-F393 HydrophobicContact CE1-CE1 4.32Å; F369-F393 HydrophobicContact CE1-CE2 4.44Å; F369-F393 AromaticContact CE1-CG 3.86Å; F369-F393 HydrophobicContact CE1-CG 3.86Å; I383-F393 WeakPolarHBondContact O-CA 3.43Å; I383-F393 WeakPolarHBondContact O-CB 3.27Å; I383-F393 PolarHBondContact O-N 3.35Å; S391-F393 PolarHBondContact O-N 2.92Å; F393-W428 HydrophobicContact CD1-CH2 4.36Å; F393-W428 AromaticContact CD1-CZ2 3.68Å; F393-W428 HydrophobicContact CD1-CZ2 3.68Å; F393-W428 HydrophobicContact CE1-CH2 4.5Å; F393-W428 AromaticContact CE1-CZ2 3.83Å; F393-W428 HydrophobicContact CE1-CZ2 3.83Å; F393-P430 HydrophobicContact CE1-CB 3.98Å; F393-P430 HydrophobicContact CZ-CB 3.97Å
394S95.1Very high91.5Very high0 Ų033 Ų330%018%0.175CC..EExtended strand (participates in β ladder)trans-140.8153.5173.8-59.50000112.4D305 I383 W428D305-S394 CarbonylContact O-C 3.56Å; D305-S394 WeakPolarHBondContact O-CA 3.49Å; D305-S394 WeakPolarHBondContact O-CB 3.27Å; I383-S394 PolarHBondContact N-O 3.07Å; I383-S394 PolarHBondContact O-N 3.06Å; I383-S394 VanDerWaalsContact O-N 3.11Å; S394-W428 VanDerWaalsContact CB-NE1 3.3Å; S394-W428 PolarHBondContact OG-NE1 3.3Å
395L96.5Very high91.4Very high0 Ų033.6 Ų33.60%018%0.18CC..EExtended strand (participates in β ladder)trans-126.4122.2174-169.668000109.1I273 D305 I306 Y307 I342 V380 W382 I397I273-L395 HydrophobicContact CD1-CD2 4.24Å; D305-L395 PolarHBondContact O-N 2.53Å; I306-L395 WeakPolarHBondContact CA-O 3.34Å; I306-L395 HydrophobicContact CB-CB 4.46Å; I306-L395 HydrophobicContact CD1-CD2 4.46Å; I306-L395 HydrophobicContact CG1-CB 4.1Å; I306-L395 HydrophobicContact CG1-CD2 4.43Å; I306-L395 HydrophobicContact CG2-CB 4.24Å; I306-L395 HydrophobicContact CG2-CD2 4.19Å; Y307-L395 PolarHBondContact N-O 2.92Å; I342-L395 HydrophobicContact CD1-CD2 3.85Å; I342-L395 HydrophobicContact CG1-CD2 4.1Å; V380-L395 HydrophobicContact CG1-CD1 3.5Å; V380-L395 VanDerWaalsContact CG1-CD1 3.5Å; V380-L395 HydrophobicContact CG1-CG 3.94Å; W382-L395 HydrophobicContact CB-CD1 4.43Å; W382-L395 VanDerWaalsContact CD1-CD1 3.5Å; W382-L395 HydrophobicContact CD2-CD1 3.55Å; W382-L395 VanDerWaalsContact CE2-CD1 3.41Å; W382-L395 HydrophobicContact CE3-CD1 4.32Å; W382-L395 HydrophobicContact CG-CD1 3.59Å; W382-L395 HydrophobicContact CZ2-CD1 4.05Å; L395-I397 HydrophobicContact CD2-CD1 4.45Å; L395-I397 HydrophobicContact CG-CG1 4.41Å
396L97.4Very high91.6Very high0 Ų033.8 Ų33.80%018%0.18CC..EExtended strand (participates in β ladder)trans-109.2117.1-178.3-47.7-177.6000109.6Y307 V380 I381 I383 L418 W428Y307-L396 HydrophobicContact CD2-CD2 3.8Å; Y307-L396 HydrophobicContact CG-CD2 4.34Å; V380-L396 CarbonylContact C-O 3.49Å; V380-L396 VanDerWaalsContact CA-O 3.22Å; V380-L396 WeakPolarHBondContact CA-O 3.2Å; I381-L396 HydrophobicContact CB-CB 4.26Å; I381-L396 PolarHBondContact N-O 2.99Å; I381-L396 PolarHBondContact O-N 2.83Å; I383-L396 HydrophobicContact CD1-CD1 3.83Å; I383-L396 HydrophobicContact CD1-CG 4.2Å; L396-L418 HydrophobicContact CD1-CD2 3.83Å; L396-W428 HydrophobicContact CD1-CB 3.9Å; L396-W428 HydrophobicContact CD1-CG 4.18Å; L396-W428 HydrophobicContact CD2-CG 4.36Å
397I97Very high91.8Very high11 Ų1135.3 Ų35.36%0.05619%0.186CC..EExtended strand (participates in β ladder)trans-111.8123-177.4-54.9171.3000108.6I306 Y307 E308 E309 V340 I342 V380 L395I306-I397 HydrophobicContact CG2-CD1 3.8Å; Y307-I397 PolarHBondContact O-N 3.42Å; E308-I397 WeakPolarHBondContact CA-O 3.4Å; E308-I397 HydrophobicContact CB-CB 4.36Å; E308-I397 HydrophobicContact CG-CB 4.38Å; E308-I397 HydrophobicContact CG-CG2 4.28Å; E309-I397 PolarHBondContact N-O 3.27Å; V340-I397 HydrophobicContact CG1-CD1 3.81Å; I342-I397 HydrophobicContact CD1-CD1 3.53Å; I342-I397 HydrophobicContact CD1-CG1 3.96Å; V380-I397 HydrophobicContact CG1-CG1 4.27Å; V380-I397 HydrophobicContact CG2-CG1 4.33Å; V380-I397 HydrophobicContact CG2-CG2 4.35Å; L395-I397 HydrophobicContact CD2-CD1 4.45Å; L395-I397 HydrophobicContact CG-CG1 4.41Å
398H95.8Very high92.3Very high0 Ų032.8 Ų32.80%017%0.172CC..  trans-108.1136.6179.5-53.884.6000110.5Y333 N379 L418 T420 F426Y333-H398 AromaticContact CZ-NE2 3.74Å; Y333-H398 PolarHBondContact OH-CD2 3.37Å; Y333-H398 PolarHBondContact OH-NE2 3.04Å; N379-H398 HydrophobicContact CB-CB 4.44Å; N379-H398 WeakPolarHBondContact CB-O 3.3Å; N379-H398 PolarHBondContact ND2-O 2.89Å; N379-H398 WeakPolarHBondContact O-CB 3.45Å; N379-H398 PolarHBondContact O-N 3.42Å; N379-H398 PolarHBondContact O-ND1 2.78Å; H398-L418 VanDerWaalsContact NE2-CD1 3.27Å; H398-L418 WeakPolarHBondContact NE2-CD1 3.49Å; H398-T420 HydrophobicContact CB-CG2 3.7Å; H398-F426 AromaticContact CD2-CD2 3.99Å
399T93.3Very high93.2Very high80 Ų8024.1 Ų24.149%0.49114%0.139SC..SBendtrans-101.9-20.3-179.951.60000111.6E308 E309E308-T399 HydrophobicContact CG-CG2 4.31Å; E309-T399 VanDerWaalsContact O-CG2 3.28Å; E309-T399 WeakPolarHBondContact O-CG2 3.4Å; E309-T399 PolarHBondContact O-OG1 2.88Å; E309-T399 PolarHBondContact OE2-N 2.98Å
400S90.1Very high93.8Very high42 Ų4222.7 Ų22.729%0.29414%0.142SC..SBendtrans-74.9-20.6179.2-71.80000115.7E309 R311E309-S400 VanDerWaalsContact CD-OG 3.23Å; E309-S400 WeakPolarHBondContact OE1-CB 3.37Å; E309-S400 PolarHBondContact OE1-OG 3.28Å; E309-S400 WeakPolarHBondContact OE2-CB 3.41Å; E309-S400 PolarHBondContact OE2-N 2.84Å; E309-S400 PolarHBondContact OE2-OG 2.89Å; R311-S400 PolarHBondContact NE-OG 2.73Å; R311-S400 PolarHBondContact NH2-OG 2.96Å; R311-S400 VanDerWaalsContact NH2-OG 3.08Å
401G91.5Very high93.7Very high27 Ų2728.3 Ų28.328%0.27816%0.161SC..  trans158-169.4-175.200000114.7N379N379-G401 WeakPolarHBondContact CB-O 3.46Å
402C93.7Very high93.5Very high66 Ų6630.9 Ų30.945%0.44618%0.178SC..  trans-76.4142.2177.4-60.40000110.2P378 S404 T420P378-C402 HydrophobicContact CB-CB 3.93Å; P378-C402 HydrophobicContact CG-CB 4.33Å; P378-C402 WeakPolarHBondContact CG-SG 3.43Å; C402-S404 PolarHBondContact O-N 2.95Å; C402-S404 VanDerWaalsContact O-N 3.11Å; C402-T420 CarbonylContact O-C 3.28Å; C402-T420 WeakPolarHBondContact O-CA 3.4Å
403V94.5Very high93Very high2 Ų232.6 Ų32.61%0.01219%0.19CC..  trans-63.8118.7170.3-177.90000108.9R373 P378 I381 L406 L418 T420R373-V403 PolarHBondContact NH1-O 3.48Å; P378-V403 PolarHBondContact O-N 2.87Å; I381-V403 HydrophobicContact CD1-CB 4.14Å; I381-V403 HydrophobicContact CD1-CG1 4.18Å; I381-V403 HydrophobicContact CD1-CG2 3.93Å; I381-V403 HydrophobicContact CG1-CG2 3.83Å; V403-L406 HydrophobicContact CG1-CB 4.28Å; V403-L418 HydrophobicContact CG1-CB 4.19Å; V403-L418 HydrophobicContact CG1-CD1 4.41Å; V403-L418 HydrophobicContact CG2-CD1 4.34Å; V403-T420 HydrophobicContact CG2-CG2 4.37Å
404S92.7Very high92.8Very high32 Ų3232.3 Ų32.322%0.22419%0.192CC..  trans-97.9-36.9-173.357.50000112.3C402 C419 G421 S447C402-S404 PolarHBondContact O-N 2.95Å; C402-S404 VanDerWaalsContact O-N 3.11Å; S404-C419 PolarHBondContact N-O 2.71Å; S404-C419 PolarHBondContact OG-O 3.39Å; S404-C419 PolarHBondContact OG-SG 3.46Å; S404-G421 PolarHBondContact OG-N 3.43Å; S404-S447 PolarHBondContact OG-O 2.8Å
405S94.5Very high92.8Very high13 Ų1334.9 Ų34.99%0.09120%0.202CC..EExtended strand (participates in β ladder)trans-144.8149.9170.8-172.10000110L418 C419S405-L418 CarbonylContact O-C 3.48Å; S405-L418 VanDerWaalsContact O-CA 3.22Å; S405-L418 WeakPolarHBondContact O-CA 3.45Å; S405-L418 WeakPolarHBondContact O-CB 3.07Å; S405-C419 PolarHBondContact N-O 2.9Å; S405-C419 PolarHBondContact O-N 2.88Å
406L95.9Very high92.8Very high9 Ų934.9 Ų34.95%0.04720%0.202CC..EExtended strand (participates in β ladder)trans-147.3136.2-179.9-179.2151.8000106.8L360 E362 A371 I381 V403 L416 A417 L418L360-L406 HydrophobicContact CD1-CB 4.15Å; L360-L406 HydrophobicContact CD1-CD1 4.5Å; L360-L406 HydrophobicContact CD1-CD2 4.4Å; L360-L406 HydrophobicContact CD2-CD1 4.45Å; L360-L406 HydrophobicContact CD2-CD2 4.42Å; E362-L406 HydrophobicContact CB-CD2 4.46Å; E362-L406 WeakPolarHBondContact OE2-CD2 3.13Å; A371-L406 HydrophobicContact CB-CD1 4.37Å; A371-L406 HydrophobicContact CB-CD2 4.12Å; I381-L406 HydrophobicContact CD1-CD1 3.81Å; I381-L406 HydrophobicContact CG1-CD1 3.94Å; I381-L406 HydrophobicContact CG2-CD1 3.88Å; V403-L406 HydrophobicContact CG1-CB 4.28Å; L406-L416 HydrophobicContact CD1-CD1 4.4Å; L406-L416 HydrophobicContact CD1-CD2 4.01Å; L406-L416 HydrophobicContact CD2-CD1 3.41Å; L406-L416 VanDerWaalsContact CD2-CD1 3.41Å; L406-L416 HydrophobicContact CD2-CD2 4.43Å; L406-L416 HydrophobicContact CD2-CG 4.4Å; L406-L416 HydrophobicContact CG-CD1 3.69Å; L406-L416 HydrophobicContact CG-CD2 4.16Å; L406-L416 HydrophobicContact CG-CG 4.22Å; L406-A417 CarbonylContact C-O 3.49Å; L406-A417 WeakPolarHBondContact CA-O 3.29Å; L406-L418 HydrophobicContact CB-CB 4.15Å; L406-L418 HydrophobicContact CD1-CB 4.45Å; L406-L418 HydrophobicContact CD1-CD2 4.41Å; L406-L418 HydrophobicContact CG-CB 4.26Å
407M96.1Very high92.7Very high54 Ų5434.9 Ų34.927%0.26620%0.202SC..EExtended strand (participates in β ladder)trans-153132.4178.2-166.4179.7-76.100111.1L416 A417 L449 V450 W451M407-L416 WeakPolarHBondContact O-CD1 3.37Å; M407-A417 PolarHBondContact N-O 3.13Å; M407-A417 PolarHBondContact O-N 2.64Å; M407-L449 HydrophobicContact CB-CD1 3.8Å; M407-V450 HydrophobicContact CE-CG1 4.35Å; M407-V450 HydrophobicContact CE-CG2 4.43Å; M407-V450 HydrophobicContact SD-CG1 4.45Å; M407-W451 PolarHBondContact O-NE1 2.64Å; M407-W451 HydrophobicContact SD-CB 4.17Å; M407-W451 HydrophobicContact SD-CG 4.36Å
408W95.9Very high92.7Very high13 Ų1334.5 Ų34.55%0.04920%0.2CC..EExtended strand (participates in β ladder)trans-72.9144.7167.9-67.4100.8000111.6E362 F363 F369 A371 I383 L416 W428E362-W408 PolarHBondContact O-NE1 3.28Å; E362-W408 PolarHBondContact OE1-N 2.79Å; F363-W408 VanDerWaalsContact O-CD1 3.27Å; F369-W408 HydrophobicContact CB-CH2 3.56Å; F369-W408 HydrophobicContact CB-CZ2 3.92Å; F369-W408 HydrophobicContact CB-CZ3 4.34Å; F369-W408 HydrophobicContact CG-CH2 4.27Å; A371-W408 HydrophobicContact CB-CZ2 3.9Å; I383-W408 HydrophobicContact CG2-CH2 4.23Å; W408-L416 HydrophobicContact CD2-CB 4.29Å; W408-L416 HydrophobicContact CD2-CD1 3.59Å; W408-L416 HydrophobicContact CE3-CB 3.84Å; W408-L416 HydrophobicContact CE3-CD1 4.03Å; W408-L416 HydrophobicContact CG-CD1 3.84Å; W408-L416 HydrophobicContact CH2-CB 4.22Å; W408-L416 HydrophobicContact CZ2-CD1 4.24Å; W408-L416 HydrophobicContact CZ3-CB 3.8Å; W408-L416 HydrophobicContact CZ3-CD1 4.5Å; W408-W428 AromaticContact CH2-CE3 3.92Å; W408-W428 HydrophobicContact CH2-CE3 3.92Å; W408-W428 HydrophobicContact CH2-CH2 4.37Å; W408-W428 AromaticContact CH2-CZ3 3.49Å; W408-W428 HydrophobicContact CH2-CZ3 3.49Å; W408-W428 VanDerWaalsContact CH2-CZ3 3.49Å; W408-W428 AromaticContact CZ3-CE3 3.87Å; W408-W428 HydrophobicContact CZ3-CE3 3.87Å; W408-W428 AromaticContact CZ3-CZ3 3.53Å; W408-W428 HydrophobicContact CZ3-CZ3 3.53Å
409D93.6Very high92.6Very high0 Ų034.5 Ų34.50%020%0.2CC..  trans-66.1127.7173.1178.5-15.7000110.5S365 R411 C412 R415 W451S365-D409 PolarHBondContact OG-O 3.09Å; D409-R411 PolarHBondContact O-N 3.4Å; D409-R411 WeakPolarHBondContact OD1-CA 3.46Å; D409-R411 PolarHBondContact OD1-N 2.92Å; D409-C412 HydrophobicContact CB-CB 4.23Å; D409-C412 VanDerWaalsContact CG-N 3.3Å; D409-C412 PolarHBondContact OD1-N 2.85Å; D409-C412 VanDerWaalsContact OD1-N 3.13Å; D409-C412 WeakPolarHBondContact OD2-CB 3.37Å; D409-C412 PolarHBondContact OD2-N 3.09Å; D409-R415 HydrophobicContact CB-CB 3.91Å; D409-R415 HydrophobicContact CB-CG 4.37Å; D409-R415 WeakPolarHBondContact CB-O 3.14Å; D409-R415 PolarHBondContact N-O 2.8Å; D409-R415 IonicContact OD2-CZ 3.25Å; D409-R415 IonicContact OD2-NE 3.58Å; D409-R415 PolarHBondContact OD2-NE 3.02Å; D409-R415 IonicContact OD2-NH2 2.86Å; D409-R415 PolarHBondContact OD2-NH2 3.18Å; D409-W451 HydrophobicContact CB-CD2 4.12Å; D409-W451 HydrophobicContact CB-CE3 4.38Å; D409-W451 HydrophobicContact CB-CH2 4.25Å; D409-W451 HydrophobicContact CB-CZ2 3.97Å; D409-W451 HydrophobicContact CB-CZ3 4.44Å
410P88.2Confident92.7Very high65 Ų6531 Ų3142%0.42218%0.178SC..SBendtrans-68.6-18-179.328.6-36.4000114W451P410-W451 HydrophobicContact CG-CB 4.25Å
411R87.3Confident92.7Very high153 Ų15330.3 Ų30.358%0.57718%0.178SC*.SBendtrans-109.1-45-177.1-63.3-60.1-169.7138.96.5113D409 S453D409-R411 PolarHBondContact O-N 3.4Å; D409-R411 WeakPolarHBondContact OD1-CA 3.46Å; D409-R411 PolarHBondContact OD1-N 2.92Å; R411-S453 PolarHBondContact NE-O 2.69Å; R411-S453 PolarHBondContact NH2-O 3.36Å
412C87.8Confident92.7Very high56 Ų5629.3 Ų29.338%0.37817%0.167SC..SBendtrans-91.8113.9177.6-168.50000109.9D409 A414 R415D409-C412 HydrophobicContact CB-CB 4.23Å; D409-C412 VanDerWaalsContact CG-N 3.3Å; D409-C412 PolarHBondContact OD1-N 2.85Å; D409-C412 VanDerWaalsContact OD1-N 3.13Å; D409-C412 WeakPolarHBondContact OD2-CB 3.37Å; D409-C412 PolarHBondContact OD2-N 3.09Å; C412-A414 PolarHBondContact O-N 2.87Å; C412-R415 HydrophobicContact CB-CB 3.93Å; C412-R415 PolarHBondContact O-N 2.88Å
413S83.1Confident92.5Very high37 Ų3728.2 Ų28.226%0.25916%0.157SC..THydrogen-bonded Turntrans-67.6-16.8-166.679.70000115.8S364 S365 D366S364-S413 WeakPolarHBondContact CB-O 3.47Å; S365-S413 WeakPolarHBondContact OG-CA 3.24Å; D366-S413 WeakPolarHBondContact OD2-CB 3.4Å; D366-S413 PolarHBondContact OD2-OG 3.27Å
414A89Confident92.4Very high18 Ų1828.1 Ų28.115%0.14916%0.156CC..THydrogen-bonded Turntrans-129.239.2-178.800000112.1F369 C412 T429 P430F369-A414 HydrophobicContact CD2-CB 4.08Å; F369-A414 HydrophobicContact CE2-CB 3.7Å; C412-A414 PolarHBondContact O-N 2.87Å; A414-T429 WeakPolarHBondContact O-CA 3.11Å; A414-P430 HydrophobicContact CB-CG 3.57Å; A414-P430 WeakPolarHBondContact O-CD 3.27Å
415R94.4Very high92.4Very high55 Ų5526.7 Ų26.721%0.20815%0.146CC..  trans-121.2126.7173.2-175.7163.862.3175.83.5110D409 C412 W428 T429 W451 G455 L471D409-R415 HydrophobicContact CB-CB 3.91Å; D409-R415 HydrophobicContact CB-CG 4.37Å; D409-R415 WeakPolarHBondContact CB-O 3.14Å; D409-R415 PolarHBondContact N-O 2.8Å; D409-R415 IonicContact OD2-CZ 3.25Å; D409-R415 IonicContact OD2-NE 3.58Å; D409-R415 PolarHBondContact OD2-NE 3.02Å; D409-R415 IonicContact OD2-NH2 2.86Å; D409-R415 PolarHBondContact OD2-NH2 3.18Å; C412-R415 HydrophobicContact CB-CB 3.93Å; C412-R415 PolarHBondContact O-N 2.88Å; R415-W428 WeakPolarHBondContact CA-O 3.4Å; R415-T429 HydrophobicContact CB-CG2 4.3Å; R415-T429 HydrophobicContact CG-CG2 4.16Å; R415-W451 HydrophobicContact CG-CH2 3.93Å; R415-W451 HydrophobicContact CG-CZ2 4.04Å; R415-G455 PolarHBondContact NH2-O 3.33Å; R415-L471 VanDerWaalsContact NH1-CD1 3.26Å
416L96.4Very high92.4Very high0 Ų026 Ų260%014%0.142CC..EExtended strand (participates in β ladder)trans-119.7136.5-179.2-178.671.5000109.5I383 L406 M407 W408 L418 L427 W428I383-L416 HydrophobicContact CD1-CD2 3.92Å; L406-L416 HydrophobicContact CD1-CD1 4.4Å; L406-L416 HydrophobicContact CD1-CD2 4.01Å; L406-L416 HydrophobicContact CD2-CD1 3.41Å; L406-L416 VanDerWaalsContact CD2-CD1 3.41Å; L406-L416 HydrophobicContact CD2-CD2 4.43Å; L406-L416 HydrophobicContact CD2-CG 4.4Å; L406-L416 HydrophobicContact CG-CD1 3.69Å; L406-L416 HydrophobicContact CG-CD2 4.16Å; L406-L416 HydrophobicContact CG-CG 4.22Å; M407-L416 WeakPolarHBondContact O-CD1 3.37Å; W408-L416 HydrophobicContact CD2-CB 4.29Å; W408-L416 HydrophobicContact CD2-CD1 3.59Å; W408-L416 HydrophobicContact CE3-CB 3.84Å; W408-L416 HydrophobicContact CE3-CD1 4.03Å; W408-L416 HydrophobicContact CG-CD1 3.84Å; W408-L416 HydrophobicContact CH2-CB 4.22Å; W408-L416 HydrophobicContact CZ2-CD1 4.24Å; W408-L416 HydrophobicContact CZ3-CB 3.8Å; W408-L416 HydrophobicContact CZ3-CD1 4.5Å; L416-L418 HydrophobicContact CD2-CD2 4.42Å; L416-L427 CarbonylContact O-C 3.54Å; L416-L427 VanDerWaalsContact O-CA 3.25Å; L416-L427 WeakPolarHBondContact O-CA 3.1Å; L416-W428 HydrophobicContact CB-CB 4.26Å; L416-W428 HydrophobicContact CB-CE3 4.04Å; L416-W428 PolarHBondContact N-O 3.49Å; L416-W428 PolarHBondContact O-N 3.11Å
417A96.5Very high92.4Very high0 Ų026.4 Ų26.40%014%0.143CC..EExtended strand (participates in β ladder)trans-114.2143.9167.800000110.3L406 M407 F426 L427 L449 W451 I458L406-A417 CarbonylContact C-O 3.49Å; L406-A417 WeakPolarHBondContact CA-O 3.29Å; M407-A417 PolarHBondContact N-O 3.13Å; M407-A417 PolarHBondContact O-N 2.64Å; A417-F426 CarbonylContact C-O 3.57Å; A417-F426 WeakPolarHBondContact CA-O 3.49Å; A417-L427 HydrophobicContact CB-CD2 3.49Å; A417-L427 VanDerWaalsContact CB-CD2 3.49Å; A417-L449 HydrophobicContact CB-CD1 3.86Å; A417-L449 HydrophobicContact CB-CD2 3.99Å; A417-W451 HydrophobicContact CB-CZ2 3.56Å; A417-I458 HydrophobicContact CB-CD1 3.8Å
418L96.4Very high92.4Very high2 Ų223.9 Ų23.91%0.0113%0.131CC..EExtended strand (participates in β ladder)trans-146.9158.617366.689.1000111.3I381 L396 H398 V403 S405 L406 L416 T420 F426I381-L418 HydrophobicContact CG1-CD2 4.34Å; L396-L418 HydrophobicContact CD1-CD2 3.83Å; H398-L418 VanDerWaalsContact NE2-CD1 3.27Å; H398-L418 WeakPolarHBondContact NE2-CD1 3.49Å; V403-L418 HydrophobicContact CG1-CB 4.19Å; V403-L418 HydrophobicContact CG1-CD1 4.41Å; V403-L418 HydrophobicContact CG2-CD1 4.34Å; S405-L418 CarbonylContact O-C 3.48Å; S405-L418 VanDerWaalsContact O-CA 3.22Å; S405-L418 WeakPolarHBondContact O-CA 3.45Å; S405-L418 WeakPolarHBondContact O-CB 3.07Å; L406-L418 HydrophobicContact CB-CB 4.15Å; L406-L418 HydrophobicContact CD1-CB 4.45Å; L406-L418 HydrophobicContact CD1-CD2 4.41Å; L406-L418 HydrophobicContact CG-CB 4.26Å; L416-L418 HydrophobicContact CD2-CD2 4.42Å; L418-T420 HydrophobicContact CD1-CG2 4.16Å; L418-F426 HydrophobicContact CD1-CB 3.67Å; L418-F426 HydrophobicContact CD1-CD2 3.71Å; L418-F426 HydrophobicContact CD1-CG 3.99Å; L418-F426 HydrophobicContact CG-CB 3.88Å; L418-F426 PolarHBondContact N-O 2.93Å; L418-F426 PolarHBondContact O-N 2.76Å
419C94.4Very high92.4Very high0 Ų025 Ų250%014%0.139CC..EExtended strand (participates in β ladder)trans-134150.6172.661.80000111.2S404 S405 I446 L449S404-C419 PolarHBondContact N-O 2.71Å; S404-C419 PolarHBondContact OG-O 3.39Å; S404-C419 PolarHBondContact OG-SG 3.46Å; S405-C419 PolarHBondContact N-O 2.9Å; S405-C419 PolarHBondContact O-N 2.88Å; C419-I446 HydrophobicContact CB-CB 4.21Å; C419-I446 HydrophobicContact CB-CG2 3.73Å; C419-L449 HydrophobicContact CB-CD2 4.05Å
420T93.6Very high92.3Very high6 Ų626.3 Ų26.34%0.03715%0.148CC..  trans-111.813.3-170.556.10000114.3H398 C402 V403 L418 S422 F426H398-T420 HydrophobicContact CB-CG2 3.7Å; C402-T420 CarbonylContact O-C 3.28Å; C402-T420 WeakPolarHBondContact O-CA 3.4Å; V403-T420 HydrophobicContact CG2-CG2 4.37Å; L418-T420 HydrophobicContact CD1-CG2 4.16Å; T420-S422 VanDerWaalsContact C-N 3.27Å; T420-S422 WeakPolarHBondContact OG1-CB 3.34Å; T420-S422 PolarHBondContact OG1-OG 2.91Å; T420-F426 HydrophobicContact CG2-CD2 4.03Å; T420-F426 HydrophobicContact CG2-CE2 3.68Å; T420-F426 WeakPolarHBondContact OG1-CE2 3.21Å
421G90.6Very high92.4Very high28 Ų2830.9 Ų30.929%0.28916%0.164SC..SBendtrans69.530.3-165.700000111.7S404 L445 I446S404-G421 PolarHBondContact OG-N 3.43Å; G421-L445 WeakPolarHBondContact O-CB 3.24Å; G421-L445 WeakPolarHBondContact O-CD1 3.42Å; G421-I446 WeakPolarHBondContact CA-O 3.41Å; G421-I446 PolarHBondContact N-O 2.56Å
422S91.3Very high92.7Very high7 Ų724.5 Ų24.55%0.04915%0.146CC..SBendtrans-119.3-178.7177.269.20000111R311 T420 A424 I446R311-S422 PolarHBondContact NH2-OG 2.89Å; T420-S422 VanDerWaalsContact C-N 3.27Å; T420-S422 WeakPolarHBondContact OG1-CB 3.34Å; T420-S422 PolarHBondContact OG1-OG 2.91Å; S422-A424 PolarHBondContact O-N 2.79Å; S422-A424 PolarHBondContact OG-N 2.85Å; S422-I446 WeakPolarHBondContact O-CB 3.18Å; S422-I446 WeakPolarHBondContact O-CG1 3.38Å; S422-I446 PolarHBondContact O-N 3.44Å
423D90.1Very high92.9Very high43 Ų4323.2 Ų23.223%0.2314%0.137CC..SBendtrans-78.713.4171.466.3-23000113.2R311 Q437 A438R311-D423 IonicContact CZ-OD1 3.33Å; R311-D423 IonicContact NH1-OD1 3.03Å; R311-D423 PolarHBondContact NH1-OD1 2.94Å; R311-D423 IonicContact NH1-OD2 2.75Å; R311-D423 IonicContact NH2-OD1 3.53Å; R311-D423 PolarHBondContact NH2-OD1 3.17Å; D423-Q437 CarbonylContact O-C 3.58Å; D423-Q437 WeakPolarHBondContact O-CA 3.42Å; D423-Q437 PolarHBondContact OD2-NE2 2.97Å; D423-A438 WeakPolarHBondContact O-CB 3.29Å; D423-A438 PolarHBondContact O-N 3.07Å
424A91.5Very high93.4Very high0 Ų025.6 Ų25.60%015%0.146CC..EExtended strand (participates in β ladder)trans-124.8145-177.600000112.9V331 S422 F426 V436V331-A424 HydrophobicContact CB-CB 4.44Å; V331-A424 HydrophobicContact CG1-CB 4.21Å; V331-A424 HydrophobicContact CG2-CB 4.27Å; S422-A424 PolarHBondContact O-N 2.79Å; S422-A424 PolarHBondContact OG-N 2.85Å; A424-F426 HydrophobicContact CB-CE1 4.37Å; A424-F426 HydrophobicContact CB-CE2 4Å; A424-F426 HydrophobicContact CB-CZ 3.76Å; A424-V436 WeakPolarHBondContact CA-O 3.17Å
425V93Very high93.6Very high1 Ų125.4 Ų25.41%0.00614%0.144CC..EExtended strand (participates in β ladder)trans-106.1135.5169.4-176.20000108.6V436 I446 L460V425-V436 PolarHBondContact N-O 2.8Å; V425-V436 PolarHBondContact O-N 2.83Å; V425-I446 HydrophobicContact CG2-CD1 3.49Å; V425-I446 VanDerWaalsContact CG2-CD1 3.49Å; V425-L460 HydrophobicContact CG1-CD2 4.29Å; V425-L460 HydrophobicContact CG2-CD1 3.49Å; V425-L460 VanDerWaalsContact CG2-CD1 3.49Å; V425-L460 HydrophobicContact CG2-CD2 3.48Å; V425-L460 VanDerWaalsContact CG2-CD2 3.48Å; V425-L460 HydrophobicContact CG2-CG 4.11Å
426F95.3Very high93.4Very high0 Ų024 Ų240%014%0.142CC..EExtended strand (participates in β ladder)trans-115.1132.2-179.2-57.1-83.7000109.8E309 V331 Y333 H398 A417 L418 T420 A424 L434 A435E309-F426 HydrophobicContact CB-CE1 4.39Å; E309-F426 VanDerWaalsContact CD-CZ 3.47Å; E309-F426 HydrophobicContact CG-CE1 3.87Å; E309-F426 HydrophobicContact CG-CZ 4.12Å; E309-F426 WeakPolarHBondContact OE1-CZ 3.3Å; V331-F426 HydrophobicContact CG1-CE1 4Å; V331-F426 HydrophobicContact CG1-CZ 4.31Å; Y333-F426 HydrophobicContact CD2-CD1 4.29Å; Y333-F426 HydrophobicContact CE1-CD1 4.28Å; Y333-F426 HydrophobicContact CE2-CB 3.9Å; Y333-F426 AromaticContact CE2-CD1 3.45Å; Y333-F426 HydrophobicContact CE2-CD1 3.45Å; Y333-F426 VanDerWaalsContact CE2-CD1 3.45Å; Y333-F426 HydrophobicContact CE2-CE1 4.44Å; Y333-F426 HydrophobicContact CE2-CG 4.1Å; Y333-F426 AromaticContact CZ-CD1 3.44Å; Y333-F426 VanDerWaalsContact CZ-CD1 3.44Å; Y333-F426 VanDerWaalsContact OH-CB 3.28Å; Y333-F426 WeakPolarHBondContact OH-CB 3.46Å; Y333-F426 WeakPolarHBondContact OH-CD1 3.46Å; Y333-F426 WeakPolarHBondContact OH-CG 3.41Å; H398-F426 AromaticContact CD2-CD2 3.99Å; A417-F426 CarbonylContact C-O 3.57Å; A417-F426 WeakPolarHBondContact CA-O 3.49Å; L418-F426 HydrophobicContact CD1-CB 3.67Å; L418-F426 HydrophobicContact CD1-CD2 3.71Å; L418-F426 HydrophobicContact CD1-CG 3.99Å; L418-F426 HydrophobicContact CG-CB 3.88Å; L418-F426 PolarHBondContact N-O 2.93Å; L418-F426 PolarHBondContact O-N 2.76Å; T420-F426 HydrophobicContact CG2-CD2 4.03Å; T420-F426 HydrophobicContact CG2-CE2 3.68Å; T420-F426 WeakPolarHBondContact OG1-CE2 3.21Å; A424-F426 HydrophobicContact CB-CE1 4.37Å; A424-F426 HydrophobicContact CB-CE2 4Å; A424-F426 HydrophobicContact CB-CZ 3.76Å; F426-L434 CarbonylContact C-O 3.57Å; F426-L434 WeakPolarHBondContact CA-O 3.42Å; F426-A435 HydrophobicContact CD1-CB 3.65Å; F426-A435 HydrophobicContact CE1-CB 3.76Å
427L95.9Very high93Very high16 Ų1626.8 Ų26.88%0.08416%0.155CC..EExtended strand (participates in β ladder)trans-114.9144.3172.1-62.9-168000110.9M1 L416 A417 C433 L434 W451 I458 L471M1-L427 HydrophobicContact CE-CD1 3.08Å; M1-L427 HydrophobicContact CE-CG 3.64Å; L416-L427 CarbonylContact O-C 3.54Å; L416-L427 VanDerWaalsContact O-CA 3.25Å; L416-L427 WeakPolarHBondContact O-CA 3.1Å; A417-L427 HydrophobicContact CB-CD2 3.49Å; A417-L427 VanDerWaalsContact CB-CD2 3.49Å; L427-C433 CarbonylContact O-C 3.52Å; L427-C433 VanDerWaalsContact O-CA 3.24Å; L427-C433 WeakPolarHBondContact O-CA 3.31Å; L427-L434 HydrophobicContact CB-CB 4.36Å; L427-L434 PolarHBondContact N-O 2.92Å; L427-L434 PolarHBondContact O-N 2.87Å; L427-W451 HydrophobicContact CD2-CH2 4.35Å; L427-W451 HydrophobicContact CD2-CZ2 4.18Å; L427-I458 HydrophobicContact CD2-CD1 3.9Å; L427-L471 HydrophobicContact CD1-CD2 4.34Å
428W96.7Very high92.4Very high1 Ų127.1 Ų27.10%0.00416%0.158CC..EExtended strand (participates in β ladder)trans-126.2140.5169.9172.991000110.7F369 I383 F393 S394 L396 W408 R415 L416 P430F369-W428 AromaticContact CD1-CH2 3.84Å; F369-W428 HydrophobicContact CD1-CH2 3.84Å; F369-W428 HydrophobicContact CD2-CH2 4.12Å; F369-W428 HydrophobicContact CD2-CZ3 4.34Å; F369-W428 AromaticContact CE1-CH2 3.87Å; F369-W428 HydrophobicContact CE1-CH2 3.87Å; F369-W428 HydrophobicContact CE2-CH2 4.16Å; F369-W428 AromaticContact CG-CH2 3.96Å; F369-W428 HydrophobicContact CG-CH2 3.96Å; F369-W428 HydrophobicContact CG-CZ3 4.35Å; F369-W428 HydrophobicContact CZ-CH2 4.03Å; I383-W428 HydrophobicContact CB-CZ2 4.49Å; I383-W428 HydrophobicContact CD1-CB 4.36Å; I383-W428 HydrophobicContact CD1-CD2 3.35Å; I383-W428 HydrophobicContact CD1-CE3 3.76Å; I383-W428 HydrophobicContact CD1-CG 3.63Å; I383-W428 HydrophobicContact CD1-CH2 4.43Å; I383-W428 HydrophobicContact CD1-CZ2 4.09Å; I383-W428 HydrophobicContact CD1-CZ3 4.28Å; I383-W428 HydrophobicContact CG2-CH2 3.69Å; I383-W428 HydrophobicContact CG2-CZ2 3.83Å; I383-W428 HydrophobicContact CG2-CZ3 4.15Å; F393-W428 HydrophobicContact CD1-CH2 4.36Å; F393-W428 AromaticContact CD1-CZ2 3.68Å; F393-W428 HydrophobicContact CD1-CZ2 3.68Å; F393-W428 HydrophobicContact CE1-CH2 4.5Å; F393-W428 AromaticContact CE1-CZ2 3.83Å; F393-W428 HydrophobicContact CE1-CZ2 3.83Å; S394-W428 VanDerWaalsContact CB-NE1 3.3Å; S394-W428 PolarHBondContact OG-NE1 3.3Å; L396-W428 HydrophobicContact CD1-CB 3.9Å; L396-W428 HydrophobicContact CD1-CG 4.18Å; L396-W428 HydrophobicContact CD2-CG 4.36Å; W408-W428 AromaticContact CH2-CE3 3.92Å; W408-W428 HydrophobicContact CH2-CE3 3.92Å; W408-W428 HydrophobicContact CH2-CH2 4.37Å; W408-W428 AromaticContact CH2-CZ3 3.49Å; W408-W428 HydrophobicContact CH2-CZ3 3.49Å; W408-W428 VanDerWaalsContact CH2-CZ3 3.49Å; W408-W428 AromaticContact CZ3-CE3 3.87Å; W408-W428 HydrophobicContact CZ3-CE3 3.87Å; W408-W428 AromaticContact CZ3-CZ3 3.53Å; W408-W428 HydrophobicContact CZ3-CZ3 3.53Å; R415-W428 WeakPolarHBondContact CA-O 3.4Å; L416-W428 HydrophobicContact CB-CB 4.26Å; L416-W428 HydrophobicContact CB-CE3 4.04Å; L416-W428 PolarHBondContact N-O 3.49Å; L416-W428 PolarHBondContact O-N 3.11Å; W428-P430 HydrophobicContact CH2-CG 3.82Å; W428-P430 HydrophobicContact CZ2-CG 4.34Å; W428-P430 HydrophobicContact CZ3-CG 4.3Å
429T94.4Very high91.4Very high36 Ų3628.7 Ų28.722%0.22117%0.168CC..EExtended strand (participates in β ladder)trans-136.9161.316664.30000108.3A414 R415 Q431 G432A414-T429 WeakPolarHBondContact O-CA 3.11Å; R415-T429 HydrophobicContact CB-CG2 4.3Å; R415-T429 HydrophobicContact CG-CG2 4.16Å; T429-Q431 PolarHBondContact O-N 2.94Å; T429-Q431 PolarHBondContact OG1-N 3.03Å; T429-Q431 PolarHBondContact OG1-OE1 2.85Å; T429-G432 PolarHBondContact N-O 3.33Å; T429-G432 PolarHBondContact O-N 2.9Å; T429-G432 PolarHBondContact OG1-N 3.44Å; T429-G432 PolarHBondContact OG1-O 3.44Å
430P92.2Very high90.2Very high29 Ų2934.5 Ų34.519%0.18820%0.204CC..THydrogen-bonded Turntrans-57.6-17.1172.6-26.633.3000114.5F369 F393 A414 W428F369-P430 HydrophobicContact CE2-CG 3.73Å; F369-P430 HydrophobicContact CZ-CB 4.35Å; F369-P430 HydrophobicContact CZ-CG 3.63Å; F393-P430 HydrophobicContact CE1-CB 3.98Å; F393-P430 HydrophobicContact CZ-CB 3.97Å; A414-P430 HydrophobicContact CB-CG 3.57Å; A414-P430 WeakPolarHBondContact O-CD 3.27Å; W428-P430 HydrophobicContact CH2-CG 3.82Å; W428-P430 HydrophobicContact CZ2-CG 4.34Å; W428-P430 HydrophobicContact CZ3-CG 4.3Å
431Q90.9Very high88.9Confident161 Ų16141.4 Ų41.475%0.75224%0.236SC*.THydrogen-bonded Turntrans-89.4-14.6178.3-64.477.321.800113.3T429T429-Q431 PolarHBondContact O-N 2.94Å; T429-Q431 PolarHBondContact OG1-N 3.03Å; T429-Q431 PolarHBondContact OG1-OE1 2.85Å
432G92.6Very high87.8Confident19 Ų1940.6 Ų40.620%0.19622%0.224CC..EExtended strand (participates in β ladder)trans153.9176.7-176.900000114T429T429-G432 PolarHBondContact N-O 3.33Å; T429-G432 PolarHBondContact O-N 2.9Å; T429-G432 PolarHBondContact OG1-N 3.44Å; T429-G432 PolarHBondContact OG1-O 3.44Å
433C93.5Very high86.6Confident29 Ų2944.6 Ų44.620%0.19625%0.252CS..EExtended strand (participates in β ladder)trans-112.2155.7176.9-59.60000111.9Y307 Y333 L427Y307-C433 HydrophobicContact CD1-CB 3.93Å; Y307-C433 WeakPolarHBondContact CD2-SG 3.43Å; Y307-C433 HydrophobicContact CE1-CB 4.22Å; Y307-C433 VanDerWaalsContact CE2-SG 3.53Å; Y307-C433 HydrophobicContact CG-CB 4.11Å; Y333-C433 HydrophobicContact CD2-CB 3.27Å; Y333-C433 HydrophobicContact CE2-CB 3.68Å; Y333-C433 HydrophobicContact CG-CB 3.76Å; L427-C433 CarbonylContact O-C 3.52Å; L427-C433 VanDerWaalsContact O-CA 3.24Å; L427-C433 WeakPolarHBondContact O-CA 3.31Å
434L92.9Very high85.6Confident87 Ų8744 Ų4446%0.45525%0.251SS..EExtended strand (participates in β ladder)trans-134.8134.8173.4177.965.2000108.7M1 F426 L427 V436M1-L434 HydrophobicContact CE-CD2 3.78Å; F426-L434 CarbonylContact C-O 3.57Å; F426-L434 WeakPolarHBondContact CA-O 3.42Å; L427-L434 HydrophobicContact CB-CB 4.36Å; L427-L434 PolarHBondContact N-O 2.92Å; L427-L434 PolarHBondContact O-N 2.87Å; L434-V436 HydrophobicContact CD1-CG2 4.19Å; L434-V436 HydrophobicContact CD2-CG2 3.78Å; L434-V436 HydrophobicContact CG-CG2 3.67Å
435A93Very high85.4Confident13 Ų1349.2 Ų49.211%0.10728%0.278CS..EExtended strand (participates in β ladder)trans-114130.7168.400000107.8V331 Y333 F426V331-A435 HydrophobicContact CB-CB 4.48Å; V331-A435 HydrophobicContact CG1-CB 3.94Å; Y333-A435 HydrophobicContact CD2-CB 4.09Å; Y333-A435 HydrophobicContact CE2-CB 4.39Å; F426-A435 HydrophobicContact CD1-CB 3.65Å; F426-A435 HydrophobicContact CE1-CB 3.76Å
436V90Very high85.3Confident27 Ų2749.1 Ų49.116%0.16428%0.278CS..EExtended strand (participates in β ladder)trans-128.5123.2-179.7-172.80000108.4M1 F3 A424 V425 L434M1-V436 HydrophobicContact CE-CG2 3.84Å; M1-V436 HydrophobicContact CG-CG2 4.43Å; M1-V436 HydrophobicContact SD-CB 4.08Å; M1-V436 HydrophobicContact SD-CG1 4.19Å; M1-V436 HydrophobicContact SD-CG2 3.63Å; F3-V436 HydrophobicContact CE2-CG1 3.93Å; F3-V436 HydrophobicContact CZ-CG1 3.77Å; A424-V436 WeakPolarHBondContact CA-O 3.17Å; V425-V436 PolarHBondContact N-O 2.8Å; V425-V436 PolarHBondContact O-N 2.83Å; L434-V436 HydrophobicContact CD1-CG2 4.19Å; L434-V436 HydrophobicContact CD2-CG2 3.78Å; L434-V436 HydrophobicContact CG-CG2 3.67Å
437Q88.1Confident85.1Confident57 Ų5751.3 Ų51.327%0.26629%0.293SS..EExtended strand (participates in β ladder)trans-73.5136.4173.3-164177.813.800109.7S329 D423S329-Q437 PolarHBondContact O-NE2 3.03Å; S329-Q437 PolarHBondContact O-OE1 3.14Å; D423-Q437 CarbonylContact O-C 3.58Å; D423-Q437 WeakPolarHBondContact O-CA 3.42Å; D423-Q437 PolarHBondContact OD2-NE2 2.97Å
438A83.3Confident84.9Confident8 Ų852.2 Ų52.27%0.06630%0.3CS..PPolyproline II helixtrans-66.3159.4172.600000110.9D423 F442 I446D423-A438 WeakPolarHBondContact O-CB 3.29Å; D423-A438 PolarHBondContact O-N 3.07Å; A438-F442 HydrophobicContact CB-CB 4.26Å; A438-F442 HydrophobicContact CB-CD1 4.36Å; A438-F442 HydrophobicContact CB-CG 4.49Å; A438-I446 HydrophobicContact CB-CD1 4.08Å
439P76.6Confident84.8Confident34 Ų3452.1 Ų52.122%0.22130%0.3CS..PPolyproline II helixtrans-55.4145.3179.3-24.634.6000111.7F3 H441 F442F3-P439 HydrophobicContact CB-CG 3.35Å; F3-P439 HydrophobicContact CD1-CG 4.06Å; F3-P439 HydrophobicContact CD2-CG 3.68Å; F3-P439 HydrophobicContact CE2-CG 4.45Å; F3-P439 HydrophobicContact CG-CG 3.44Å; F3-P439 VanDerWaalsContact CG-CG 3.44Å; P439-H441 PolarHBondContact O-N 3.19Å; P439-F442 VanDerWaalsContact O-CB 3.24Å; P439-F442 WeakPolarHBondContact O-CB 3.35Å; P439-F442 PolarHBondContact O-N 2.96Å
440T69.5Low84.7Confident122 Ų12252.7 Ų52.775%0.74830%0.303SS*.THydrogen-bonded Turntrans-58-21.3177.850.30000113.8F442T440-F442 VanDerWaalsContact C-N 3.32Å
441H65.7Low84.8Confident152 Ų15251.8 Ų51.870%0.70430%0.296SS*.THydrogen-bonded Turntrans-79.2-13.6175-58.3-61000113.6P439 S443P439-H441 PolarHBondContact O-N 3.19Å; H441-S443 VanDerWaalsContact C-N 3.33Å; H441-S443 PolarHBondContact O-N 3.47Å
442F67.5Low84.8Confident11 Ų1144.5 Ų44.55%0.04826%0.263CS..  trans-79.486.4172.1-156.9-98.9000107.9V6 A438 P439 T440 C444 I446 E465 C467V6-F442 HydrophobicContact CB-CD2 4.49Å; V6-F442 HydrophobicContact CG1-CD2 3.81Å; V6-F442 HydrophobicContact CG1-CE2 4.2Å; V6-F442 HydrophobicContact CG2-CB 4.37Å; V6-F442 HydrophobicContact CG2-CD2 3.87Å; A438-F442 HydrophobicContact CB-CB 4.26Å; A438-F442 HydrophobicContact CB-CD1 4.36Å; A438-F442 HydrophobicContact CB-CG 4.49Å; P439-F442 VanDerWaalsContact O-CB 3.24Å; P439-F442 WeakPolarHBondContact O-CB 3.35Å; P439-F442 PolarHBondContact O-N 2.96Å; T440-F442 VanDerWaalsContact C-N 3.32Å; F442-C444 WeakPolarHBondContact CD1-O 3.37Å; F442-C444 WeakPolarHBondContact CE1-O 3.3Å; F442-C444 PolarHBondContact O-N 2.88Å; F442-I446 HydrophobicContact CD1-CG1 4.24Å; F442-I446 HydrophobicContact CE1-CG1 3.74Å; F442-E465 HydrophobicContact CE2-CB 3.99Å; F442-E465 HydrophobicContact CZ-CB 4.37Å; F442-C467 HydrophobicContact CD2-CB 4.26Å; F442-C467 HydrophobicContact CE2-CB 4.19Å
443S66.1Low84.5Confident90 Ų9045.2 Ų45.263%0.62927%0.265SS*.  trans-67.4-23.6-171.863.40000113.2H441 E465H441-S443 VanDerWaalsContact C-N 3.33Å; H441-S443 PolarHBondContact O-N 3.47Å; S443-E465 PolarHBondContact N-OE2 3.41Å; S443-E465 PolarHBondContact OG-OE1 2.81Å; S443-E465 PolarHBondContact OG-OE2 3.24Å
444C69.3Low84.1Confident31 Ų3147.3 Ų47.321%0.20928%0.277CS..SBendtrans-103.3153.7-171.2-63.90000112.5F442 S462F442-C444 WeakPolarHBondContact CD1-O 3.37Å; F442-C444 WeakPolarHBondContact CE1-O 3.3Å; F442-C444 PolarHBondContact O-N 2.88Å; C444-S462 WeakPolarHBondContact CB-OG 3.47Å
445L88Confident83.8Confident109 Ų10943.3 Ų43.357%0.57126%0.256SS*.  trans-73.8138.1178.8-56.2172.3000111G421 S447 S462G421-L445 WeakPolarHBondContact O-CB 3.24Å; G421-L445 WeakPolarHBondContact O-CD1 3.42Å; L445-S447 PolarHBondContact O-N 3.47Å; L445-S447 VanDerWaalsContact O-N 3.17Å; L445-S462 WeakPolarHBondContact O-CA 3.33Å; L445-S462 WeakPolarHBondContact O-CB 3.48Å
446I90Very high83.6Confident0 Ų046.1 Ų46.10%027%0.269CS..  trans-72.4110-179.2-53.4170.2000108.8C419 G421 S422 V425 A438 F442 S448 L460 Q461C419-I446 HydrophobicContact CB-CB 4.21Å; C419-I446 HydrophobicContact CB-CG2 3.73Å; G421-I446 WeakPolarHBondContact CA-O 3.41Å; G421-I446 PolarHBondContact N-O 2.56Å; S422-I446 WeakPolarHBondContact O-CB 3.18Å; S422-I446 WeakPolarHBondContact O-CG1 3.38Å; S422-I446 PolarHBondContact O-N 3.44Å; V425-I446 HydrophobicContact CG2-CD1 3.49Å; V425-I446 VanDerWaalsContact CG2-CD1 3.49Å; A438-I446 HydrophobicContact CB-CD1 4.08Å; F442-I446 HydrophobicContact CD1-CG1 4.24Å; F442-I446 HydrophobicContact CE1-CG1 3.74Å; I446-S448 WeakPolarHBondContact CG2-O 3.5Å; I446-L460 HydrophobicContact CD1-CD1 4.3Å; I446-L460 HydrophobicContact CG2-CB 4.39Å; I446-L460 HydrophobicContact CG2-CD2 4.44Å; I446-Q461 CarbonylContact C-O 3.53Å
447S90.8Very high83.7Confident46 Ų4644.8 Ų44.832%0.32226%0.261SS..  trans-94-26.1-179.161.20000113S404 L445 Q461S404-S447 PolarHBondContact OG-O 2.8Å; L445-S447 PolarHBondContact O-N 3.47Å; L445-S447 VanDerWaalsContact O-N 3.17Å; S447-Q461 PolarHBondContact N-O 2.84Å; S447-Q461 PolarHBondContact OG-O 3.31Å
448S92.3Very high83.9Confident34 Ų3442.1 Ų42.124%0.23825%0.249CC..EExtended strand (participates in β ladder)trans-148.9155.2-177.7-175.90000111.5I446 Q461I446-S448 WeakPolarHBondContact CG2-O 3.5Å; S448-Q461 PolarHBondContact N-O 2.83Å; S448-Q461 VanDerWaalsContact N-O 3.07Å; S448-Q461 PolarHBondContact O-N 2.68Å
449L94.1Very high84.4Confident0 Ų041.8 Ų41.80%025%0.246CC..EExtended strand (participates in β ladder)trans-138.8151.7171.366.382.9000110.9M407 A417 C419 I458 L459 L460M407-L449 HydrophobicContact CB-CD1 3.8Å; A417-L449 HydrophobicContact CB-CD1 3.86Å; A417-L449 HydrophobicContact CB-CD2 3.99Å; C419-L449 HydrophobicContact CB-CD2 4.05Å; L449-I458 HydrophobicContact CB-CG2 3.82Å; L449-I458 HydrophobicContact CD1-CG2 4.31Å; L449-L459 CarbonylContact C-O 3.5Å; L449-L459 WeakPolarHBondContact CA-O 3.42Å; L449-L460 HydrophobicContact CB-CD2 3.96Å
450V93.2Very high85.2Confident48 Ų4840.1 Ų40.129%0.29124%0.235SC..EExtended strand (participates in β ladder)trans-142126.7176.6-178.90000109.1M407 I458 L459M407-V450 HydrophobicContact CE-CG1 4.35Å; M407-V450 HydrophobicContact CE-CG2 4.43Å; M407-V450 HydrophobicContact SD-CG1 4.45Å; V450-I458 CarbonylContact O-C 3.53Å; V450-I458 WeakPolarHBondContact O-CA 3.44Å; V450-L459 HydrophobicContact CB-CB 4.34Å; V450-L459 PolarHBondContact N-O 3.39Å; V450-L459 PolarHBondContact O-N 2.83Å
451W92.9Very high86.3Confident9 Ų935 Ų353%0.03420%0.203CC..EExtended strand (participates in β ladder)trans-66.5140172.8-75.999.1000111.5M407 D409 P410 R415 A417 L427 I458 L471M407-W451 PolarHBondContact O-NE1 2.64Å; M407-W451 HydrophobicContact SD-CB 4.17Å; M407-W451 HydrophobicContact SD-CG 4.36Å; D409-W451 HydrophobicContact CB-CD2 4.12Å; D409-W451 HydrophobicContact CB-CE3 4.38Å; D409-W451 HydrophobicContact CB-CH2 4.25Å; D409-W451 HydrophobicContact CB-CZ2 3.97Å; D409-W451 HydrophobicContact CB-CZ3 4.44Å; P410-W451 HydrophobicContact CG-CB 4.25Å; R415-W451 HydrophobicContact CG-CH2 3.93Å; R415-W451 HydrophobicContact CG-CZ2 4.04Å; A417-W451 HydrophobicContact CB-CZ2 3.56Å; L427-W451 HydrophobicContact CD2-CH2 4.35Å; L427-W451 HydrophobicContact CD2-CZ2 4.18Å; W451-I458 HydrophobicContact CD2-CD1 4.32Å; W451-I458 HydrophobicContact CD2-CG1 3.89Å; W451-I458 HydrophobicContact CE3-CD1 4.22Å; W451-I458 HydrophobicContact CE3-CG1 3.6Å; W451-I458 HydrophobicContact CH2-CD1 3.72Å; W451-I458 HydrophobicContact CH2-CG1 4.02Å; W451-I458 HydrophobicContact CZ2-CD1 3.83Å; W451-I458 HydrophobicContact CZ2-CG1 4.28Å; W451-I458 HydrophobicContact CZ3-CD1 3.93Å; W451-I458 HydrophobicContact CZ3-CG1 3.68Å; W451-L471 HydrophobicContact CH2-CD1 3.71Å; W451-L471 HydrophobicContact CZ3-CD1 3.48Å; W451-L471 VanDerWaalsContact CZ3-CD1 3.48Å
452L91.3Very high87.4Confident9 Ų927.7 Ų27.75%0.04717%0.169CC..  trans-64.4146.5164.2-62-177.2000109.8L16 T454 G455 G457 L468L16-L452 HydrophobicContact CD1-CD2 3.53Å; L16-L452 HydrophobicContact CD2-CB 4.49Å; L16-L452 HydrophobicContact CD2-CD2 3.54Å; L16-L452 HydrophobicContact CG-CD2 4.19Å; L452-T454 WeakPolarHBondContact CB-OG1 3.42Å; L452-T454 PolarHBondContact O-N 2.86Å; L452-T454 VanDerWaalsContact O-N 3.08Å; L452-G455 PolarHBondContact O-N 2.91Å; L452-G457 WeakPolarHBondContact CB-O 3.28Å; L452-G457 WeakPolarHBondContact CG-O 3.42Å; L452-G457 PolarHBondContact N-O 2.81Å; L452-L468 HydrophobicContact CD2-CD2 4.02Å
453S85.6Confident88.4Confident34 Ų3433 Ų3324%0.23819%0.194CC..THydrogen-bonded Turntrans-61-20.1179.864.50000113.6N19 G20 R411N19-S453 PolarHBondContact O-OG 2.87Å; G20-S453 WeakPolarHBondContact CA-OG 3.43Å; R411-S453 PolarHBondContact NE-O 2.69Å; R411-S453 PolarHBondContact NH2-O 3.36Å
454T85.5Confident89.5Confident73 Ų7332.1 Ų32.145%0.44818%0.182SC..THydrogen-bonded Turntrans-79.8-22.7174.541.40000113.2L452 D456L452-T454 WeakPolarHBondContact CB-OG1 3.42Å; L452-T454 PolarHBondContact O-N 2.86Å; L452-T454 VanDerWaalsContact O-N 3.08Å; T454-D456 VanDerWaalsContact CB-OD1 3.27Å; T454-D456 WeakPolarHBondContact CB-OD1 3.36Å; T454-D456 PolarHBondContact O-N 3.48Å; T454-D456 PolarHBondContact OG1-OD1 3.14Å
455G87.6Confident90.6Very high3 Ų331.7 Ų31.73%0.03118%0.177CC..SBendtrans75.31.6-17700000114.8R415 L452R415-G455 PolarHBondContact NH2-O 3.33Å; L452-G455 PolarHBondContact O-N 2.91Å
456D89.2Confident90.9Very high71 Ų7126.5 Ų26.538%0.3815%0.15SC..SBendtrans-89.6-2.8179.860.4-5.5000113.5T454 L471T454-D456 VanDerWaalsContact CB-OD1 3.27Å; T454-D456 WeakPolarHBondContact CB-OD1 3.36Å; T454-D456 PolarHBondContact O-N 3.48Å; T454-D456 PolarHBondContact OG1-OD1 3.14Å; D456-L471 WeakPolarHBondContact O-CB 3.5Å; D456-L471 PolarHBondContact O-N 2.88Å
457G90.5Very high91Very high0 Ų026.5 Ų26.50%015%0.15CC..EExtended strand (participates in β ladder)trans-161.1172.9176.700000114.1L452 C469L452-G457 WeakPolarHBondContact CB-O 3.28Å; L452-G457 WeakPolarHBondContact CG-O 3.42Å; L452-G457 PolarHBondContact N-O 2.81Å; G457-C469 CarbonylContact C-O 3.56Å; G457-C469 WeakPolarHBondContact CA-O 3.34Å
458I93.2Very high91Very high0 Ų024.3 Ų24.30%014%0.135CC..EExtended strand (participates in β ladder)trans-134.6126.1-176.5-53.1173.4000108.2A417 L427 L449 V450 W451 L460 C469A417-I458 HydrophobicContact CB-CD1 3.8Å; L427-I458 HydrophobicContact CD2-CD1 3.9Å; L449-I458 HydrophobicContact CB-CG2 3.82Å; L449-I458 HydrophobicContact CD1-CG2 4.31Å; V450-I458 CarbonylContact O-C 3.53Å; V450-I458 WeakPolarHBondContact O-CA 3.44Å; W451-I458 HydrophobicContact CD2-CD1 4.32Å; W451-I458 HydrophobicContact CD2-CG1 3.89Å; W451-I458 HydrophobicContact CE3-CD1 4.22Å; W451-I458 HydrophobicContact CE3-CG1 3.6Å; W451-I458 HydrophobicContact CH2-CD1 3.72Å; W451-I458 HydrophobicContact CH2-CG1 4.02Å; W451-I458 HydrophobicContact CZ2-CD1 3.83Å; W451-I458 HydrophobicContact CZ2-CG1 4.28Å; W451-I458 HydrophobicContact CZ3-CD1 3.93Å; W451-I458 HydrophobicContact CZ3-CG1 3.68Å; I458-L460 HydrophobicContact CB-CD2 4.4Å; I458-L460 HydrophobicContact CG2-CD2 3.73Å; I458-L460 PolarHBondContact O-N 3.43Å; I458-C469 HydrophobicContact CB-CB 4.49Å; I458-C469 PolarHBondContact N-O 3.32Å; I458-C469 PolarHBondContact O-N 3.03Å
459L93.2Very high91Very high1 Ų122.7 Ų22.71%0.00512%0.123CC..EExtended strand (participates in β ladder)trans-74.6118.5165.4-178.873.6000108.7I23 L449 V450 F466 L468I23-L459 HydrophobicContact CD1-CD1 4.08Å; L449-L459 CarbonylContact C-O 3.5Å; L449-L459 WeakPolarHBondContact CA-O 3.42Å; V450-L459 HydrophobicContact CB-CB 4.34Å; V450-L459 PolarHBondContact N-O 3.39Å; V450-L459 PolarHBondContact O-N 2.83Å; L459-F466 HydrophobicContact CD1-CB 4.29Å; L459-F466 HydrophobicContact CD1-CD2 3.47Å; L459-F466 VanDerWaalsContact CD1-CD2 3.47Å; L459-F466 HydrophobicContact CD1-CE2 4.14Å; L459-F466 HydrophobicContact CD1-CG 4.16Å; L459-L468 HydrophobicContact CB-CD2 4.01Å; L459-L468 HydrophobicContact CD1-CD2 3.8Å; L459-L468 HydrophobicContact CD1-CG 4.36Å
460L93.6Very high90.8Very high0 Ų025.4 Ų25.40%013%0.134CC..EExtended strand (participates in β ladder)trans-103.9132.9175.4-55.9176.6000109F3 V425 I446 L449 I458 F466 C467 C469F3-L460 HydrophobicContact CD1-CD1 4.14Å; F3-L460 HydrophobicContact CE1-CD1 3.66Å; V425-L460 HydrophobicContact CG1-CD2 4.29Å; V425-L460 HydrophobicContact CG2-CD1 3.49Å; V425-L460 VanDerWaalsContact CG2-CD1 3.49Å; V425-L460 HydrophobicContact CG2-CD2 3.48Å; V425-L460 VanDerWaalsContact CG2-CD2 3.48Å; V425-L460 HydrophobicContact CG2-CG 4.11Å; I446-L460 HydrophobicContact CD1-CD1 4.3Å; I446-L460 HydrophobicContact CG2-CB 4.39Å; I446-L460 HydrophobicContact CG2-CD2 4.44Å; L449-L460 HydrophobicContact CB-CD2 3.96Å; I458-L460 HydrophobicContact CB-CD2 4.4Å; I458-L460 HydrophobicContact CG2-CD2 3.73Å; I458-L460 PolarHBondContact O-N 3.43Å; L460-F466 CarbonylContact O-C 3.57Å; L460-F466 WeakPolarHBondContact O-CA 3.4Å; L460-F466 VanDerWaalsContact O-CB 3.31Å; L460-F466 WeakPolarHBondContact O-CB 3.49Å; L460-C467 PolarHBondContact N-O 3.14Å; L460-C467 PolarHBondContact O-N 2.82Å; L460-C469 HydrophobicContact CD1-CB 3.78Å; L460-C469 HydrophobicContact CG-CB 4.18Å
461Q92.2Very high90.5Very high13 Ų1324 Ų246%0.06113%0.125CC..EExtended strand (participates in β ladder)trans-134.5137.5-173.3178.7161.150.100111.3S12 I446 S447 S448 F466S12-Q461 PolarHBondContact O-NE2 2.67Å; S12-Q461 PolarHBondContact O-OE1 2.67Å; I446-Q461 CarbonylContact C-O 3.53Å; S447-Q461 PolarHBondContact N-O 2.84Å; S447-Q461 PolarHBondContact OG-O 3.31Å; S448-Q461 PolarHBondContact N-O 2.83Å; S448-Q461 VanDerWaalsContact N-O 3.07Å; S448-Q461 PolarHBondContact O-N 2.68Å; Q461-F466 HydrophobicContact CB-CB 4.44Å
462S90.3Very high89.6Confident0 Ų028.5 Ų28.50%015%0.149CC..  trans-109.6-173.3165.571.70000110S12 C444 L445 N464 E465S12-S462 PolarHBondContact OG-O 3.1Å; C444-S462 WeakPolarHBondContact CB-OG 3.47Å; L445-S462 WeakPolarHBondContact O-CA 3.33Å; L445-S462 WeakPolarHBondContact O-CB 3.48Å; S462-N464 VanDerWaalsContact C-N 3.27Å; S462-N464 PolarHBondContact O-N 3.4Å; S462-N464 PolarHBondContact OG-N 2.75Å; S462-E465 PolarHBondContact N-O 2.98Å; S462-E465 WeakPolarHBondContact OG-CA 3.26Å; S462-E465 WeakPolarHBondContact OG-CB 3.38Å; S462-E465 PolarHBondContact OG-N 2.89Å; S462-E465 PolarHBondContact OG-O 3.17Å
463E88Confident88Confident121 Ų12132.2 Ų32.257%0.56518%0.176SC*.SBendtrans-60.3-38.2173.8-168.7174.3-176.600112.1N11 S12N11-E463 CarbonylContact C-O 3.57Å; N11-E463 WeakPolarHBondContact CA-O 3.28Å; N11-E463 PolarHBondContact N-O 3.33Å; S12-E463 PolarHBondContact N-O 3.45Å; S12-E463 WeakPolarHBondContact OG-CA 3.35Å
464N89.7Confident86Confident73 Ų7333.8 Ų33.839%0.3920%0.198SC..SBendtrans-122.7-4.3-168.3-63.5-36.5000114.7K8 V9 S462K8-N464 CarbonylContact C-O 3.54Å; K8-N464 WeakPolarHBondContact CA-O 3.48Å; V9-N464 PolarHBondContact N-O 2.9Å; V9-N464 CarbonylContact O-C 3.49Å; V9-N464 VanDerWaalsContact O-C 3.28Å; V9-N464 VanDerWaalsContact O-CA 3.22Å; V9-N464 WeakPolarHBondContact O-CA 3.32Å; S462-N464 VanDerWaalsContact C-N 3.27Å; S462-N464 PolarHBondContact O-N 3.4Å; S462-N464 PolarHBondContact OG-N 2.75Å
465E91.9Very high83.5Confident21 Ų2136.9 Ų36.910%0.09821%0.212CC..EExtended strand (participates in β ladder)trans-144.4150.8-173.1-60.7-177.9148.400110.4V6 V7 F442 S443 S462V6-E465 HydrophobicContact CG1-CB 3.69Å; V6-E465 HydrophobicContact CG1-CG 4.01Å; V7-E465 CarbonylContact O-C 3.59Å; V7-E465 VanDerWaalsContact O-CA 3.32Å; V7-E465 WeakPolarHBondContact O-CA 3.39Å; F442-E465 HydrophobicContact CE2-CB 3.99Å; F442-E465 HydrophobicContact CZ-CB 4.37Å; S443-E465 PolarHBondContact N-OE2 3.41Å; S443-E465 PolarHBondContact OG-OE1 2.81Å; S443-E465 PolarHBondContact OG-OE2 3.24Å; S462-E465 PolarHBondContact N-O 2.98Å; S462-E465 WeakPolarHBondContact OG-CA 3.26Å; S462-E465 WeakPolarHBondContact OG-CB 3.38Å; S462-E465 PolarHBondContact OG-N 2.89Å; S462-E465 PolarHBondContact OG-O 3.17Å
466F93.1Very high80.8Confident0 Ų045.1 Ų45.10%025%0.247CC..EExtended strand (participates in β ladder)trans-134.5156.7163.476.9-91.2000111V7 V9 A14 I23 L39 L459 L460 Q461V7-F466 HydrophobicContact CB-CD1 3.97Å; V7-F466 HydrophobicContact CB-CE1 3.48Å; V7-F466 VanDerWaalsContact CB-CE1 3.48Å; V7-F466 HydrophobicContact CB-CE2 4.09Å; V7-F466 HydrophobicContact CB-CG 4.48Å; V7-F466 HydrophobicContact CB-CZ 3.56Å; V7-F466 HydrophobicContact CG1-CD1 4.25Å; V7-F466 HydrophobicContact CG1-CE1 3.42Å; V7-F466 VanDerWaalsContact CG1-CE1 3.42Å; V7-F466 HydrophobicContact CG1-CZ 3.69Å; V7-F466 HydrophobicContact CG2-CE1 4.35Å; V7-F466 HydrophobicContact CG2-CE2 4.21Å; V7-F466 HydrophobicContact CG2-CZ 3.92Å; V7-F466 PolarHBondContact N-O 3.24Å; V7-F466 PolarHBondContact O-N 2.87Å; V9-F466 HydrophobicContact CB-CD1 4.41Å; V9-F466 HydrophobicContact CG1-CD1 3.33Å; V9-F466 HydrophobicContact CG1-CE1 3.46Å; V9-F466 VanDerWaalsContact CG1-CE1 3.46Å; V9-F466 HydrophobicContact CG2-CD1 4.23Å; A14-F466 HydrophobicContact CB-CB 4.24Å; A14-F466 HydrophobicContact CB-CD1 3.68Å; A14-F466 HydrophobicContact CB-CE1 4.14Å; A14-F466 HydrophobicContact CB-CG 3.96Å; I23-F466 HydrophobicContact CD1-CE2 4.26Å; I23-F466 HydrophobicContact CG2-CE2 4.1Å; I23-F466 HydrophobicContact CG2-CZ 4.04Å; L39-F466 HydrophobicContact CD2-CE2 4Å; L459-F466 HydrophobicContact CD1-CB 4.29Å; L459-F466 HydrophobicContact CD1-CD2 3.47Å; L459-F466 VanDerWaalsContact CD1-CD2 3.47Å; L459-F466 HydrophobicContact CD1-CE2 4.14Å; L459-F466 HydrophobicContact CD1-CG 4.16Å; L460-F466 CarbonylContact O-C 3.57Å; L460-F466 WeakPolarHBondContact O-CA 3.4Å; L460-F466 VanDerWaalsContact O-CB 3.31Å; L460-F466 WeakPolarHBondContact O-CB 3.49Å; Q461-F466 HydrophobicContact CB-CB 4.44Å
467C92Very high77.9Confident0 Ų051.3 Ų51.30%027%0.271CS..EExtended strand (participates in β ladder)trans-145166.3168.665.70000109.6V6 F442 L460V6-C467 HydrophobicContact CG2-CB 4.49Å; F442-C467 HydrophobicContact CD2-CB 4.26Å; F442-C467 HydrophobicContact CE2-CB 4.19Å; L460-C467 PolarHBondContact N-O 3.14Å; L460-C467 PolarHBondContact O-N 2.82Å
468L91.8Very high75Confident0 Ų058.3 Ų58.30%030%0.303CS..EExtended strand (participates in β ladder)trans-103.3136171.3-69.6167.2000109.5F3 S4 I23 A36 L39 L452 L459 Y470F3-L468 CarbonylContact C-O 3.53Å; F3-L468 VanDerWaalsContact CA-O 3.3Å; F3-L468 WeakPolarHBondContact CA-O 3.31Å; S4-L468 PolarHBondContact N-O 3.45Å; S4-L468 PolarHBondContact OG-N 3.15Å; I23-L468 HydrophobicContact CD1-CD1 3.83Å; I23-L468 HydrophobicContact CD1-CD2 3.99Å; I23-L468 HydrophobicContact CD1-CG 4.14Å; A36-L468 WeakPolarHBondContact O-CD1 3.05Å; L39-L468 HydrophobicContact CD2-CD1 3.69Å; L39-L468 HydrophobicContact CD2-CG 4.39Å; L39-L468 HydrophobicContact CG-CD1 4.23Å; L452-L468 HydrophobicContact CD2-CD2 4.02Å; L459-L468 HydrophobicContact CB-CD2 4.01Å; L459-L468 HydrophobicContact CD1-CD2 3.8Å; L459-L468 HydrophobicContact CD1-CG 4.36Å; L468-Y470 HydrophobicContact CB-CE1 4.34Å; L468-Y470 HydrophobicContact CB-CE2 4.18Å; L468-Y470 HydrophobicContact CD1-CE1 4.42Å; L468-Y470 WeakPolarHBondContact CD1-OH 3.38Å
469C91.6Very high72Confident0 Ų068.4 Ų68.40%035%0.347CS..EExtended strand (participates in β ladder)trans-106.4113.1169.6178.70000108.7M1 N2 F3 G457 I458 L460M1-C469 PolarHBondContact SD-SG 3.2Å; N2-C469 CarbonylContact O-C 3.59Å; N2-C469 WeakPolarHBondContact O-CA 3.3Å; F3-C469 HydrophobicContact CD1-CB 3.79Å; F3-C469 HydrophobicContact CE1-CB 3.69Å; G457-C469 CarbonylContact C-O 3.56Å; G457-C469 WeakPolarHBondContact CA-O 3.34Å; I458-C469 HydrophobicContact CB-CB 4.49Å; I458-C469 PolarHBondContact N-O 3.32Å; I458-C469 PolarHBondContact O-N 3.03Å; L460-C469 HydrophobicContact CD1-CB 3.78Å; L460-C469 HydrophobicContact CG-CB 4.18Å
470Y90.1Very high69.2Low58 Ų5875.2 Ų75.223%0.22738%0.379CS..EExtended strand (participates in β ladder)trans-89.2134.6176.6-57.4-72.4000110.6M1 N2 A36 N37 L468M1-Y470 CarbonylContact C-O 3.54Å; M1-Y470 WeakPolarHBondContact CA-O 3.07Å; N2-Y470 PolarHBondContact N-O 2.91Å; N2-Y470 PolarHBondContact O-N 3.18Å; A36-Y470 PolarHBondContact O-OH 3.09Å; N37-Y470 PolarHBondContact O-OH 3.18Å; L468-Y470 HydrophobicContact CB-CE1 4.34Å; L468-Y470 HydrophobicContact CB-CE2 4.18Å; L468-Y470 HydrophobicContact CD1-CE1 4.42Å; L468-Y470 WeakPolarHBondContact CD1-OH 3.38Å
471L87.5Confident66.2Low19 Ų1984 Ų8410%0.09942%0.417CS..  trans-94.1114.9172.4-53.8-174.7000107.5M1 R415 L427 W451 D456 S473M1-L471 HydrophobicContact CE-CD2 3.48Å; M1-L471 VanDerWaalsContact CE-CD2 3.48Å; M1-L471 HydrophobicContact CG-CD2 3.66Å; M1-L471 HydrophobicContact SD-CD2 3.74Å; R415-L471 VanDerWaalsContact NH1-CD1 3.26Å; L427-L471 HydrophobicContact CD1-CD2 4.34Å; W451-L471 HydrophobicContact CH2-CD1 3.71Å; W451-L471 HydrophobicContact CZ3-CD1 3.48Å; W451-L471 VanDerWaalsContact CZ3-CD1 3.48Å; D456-L471 WeakPolarHBondContact O-CB 3.5Å; D456-L471 PolarHBondContact O-N 2.88Å; L471-S473 PolarHBondContact O-N 3.46Å
472D73.9Confident63.2Low102 Ų10288 Ų8855%0.54544%0.444SS..  trans-58.9110.6177.6-60.5-54.2000109M1 N2 G474M1-D472 PolarHBondContact N-OD2 2.54Å; N2-D472 PolarHBondContact ND2-OD1 3.03Å; D472-G474 PolarHBondContact O-N 3.32Å; D472-G474 VanDerWaalsContact O-N 3.08Å
473S57.2Low60.6Low87 Ų8796 Ų9661%0.60849%0.486SS*.  trans-71.8100.8168.911.70000105.7L471 D475L471-S473 PolarHBondContact O-N 3.46Å; S473-D475 PolarHBondContact O-N 3.41Å
474G43.2Very low57.7Low68 Ų6898.6 Ų98.670%0.70149%0.49SS*.  trans-65.579.7172.800000110.1D472 K476D472-G474 PolarHBondContact O-N 3.32Å; D472-G474 VanDerWaalsContact O-N 3.08Å; G474-K476 CarbonylContact O-C 3.13Å; G474-K476 PolarHBondContact O-N 2.85Å
475D34.2Very low54.9Low137 Ų137103.2 Ų103.273%0.73351%0.507SS*.  trans-69.830.4175.3-97.5-10.5000113.1S473S473-D475 PolarHBondContact O-N 3.41Å
476K30.9Very low52Low177 Ų177106.1 Ų106.177%0.7753%0.528SS*.  trans-96.995.4150.6-69.4-170.8178.3-176.20107G474 E478G474-K476 CarbonylContact O-C 3.13Å; G474-K476 PolarHBondContact O-N 2.85Å; K476-E478 PolarHBondContact O-N 2.77Å
477F28.8Very low49.1Very low201 Ų201109 Ų10988%0.88255%0.547SS*.  trans-61.568.2158.7-82.2-91.4000109.8
478E27.7Very low46.6Very low147 Ų147118.6 Ų118.669%0.68759%0.588SS**  trans-76.4124.4147.7-77.9-167.4172.200105.8K476 H480K476-E478 PolarHBondContact O-N 2.77Å; E478-H480 PolarHBondContact O-N 3.43Å
479K30.2Very low44.1Very low211 Ų211124.2 Ų124.292%0.91762%0.617SS**  trans-54.890.4167.1-73.5177.6178.21760107.1K481K479-K481 VanDerWaalsContact C-N 3.31Å; K479-K481 PolarHBondContact O-N 2.86Å
480H36.4Very low41.4Very low145 Ų145128.5 Ų128.567%0.67164%0.64SS**  trans-61.3100.9174.6-92.8-75.9000106.4E478E478-H480 PolarHBondContact O-N 3.43Å
481K28.6Very low38.9Very low185 Ų185132.9 Ų132.980%0.80467%0.667SS**  trans-49.5130.7158.1-80.8176.6176.8172.60105.4K479 L483K479-K481 VanDerWaalsContact C-N 3.31Å; K479-K481 PolarHBondContact O-N 2.86Å; K481-L483 PolarHBondContact O-N 2.89Å
482P30.7Very low36.9Very low97 Ų97136.5 Ų136.563%0.6369%0.694SS**  trans-53.6117179.721.3-31.6000108.2W484P482-W484 PolarHBondContact O-N 3.39Å
483L34.2Very low35.8Very low166 Ų166135.9 Ų135.987%0.86969%0.693SS**SBendtrans-65.10.3180-95.3150.9000112.4K481K481-L483 PolarHBondContact O-N 2.89Å
484W28.9Very low34.7Very low176 Ų176134.9 Ų134.967%0.66770%0.697SS**  trans-139123170.5-169.585.1000110.9P482 P486P482-W484 PolarHBondContact O-N 3.39Å; W484-P486 HydrophobicContact CE3-CB 4.46Å; W484-P486 VanDerWaalsContact CH2-CA 3.42Å; W484-P486 HydrophobicContact CH2-CB 3.49Å; W484-P486 VanDerWaalsContact CH2-CB 3.49Å; W484-P486 HydrophobicContact CH2-CG 4.42Å; W484-P486 HydrophobicContact CZ2-CB 4.12Å; W484-P486 HydrophobicContact CZ3-CB 3.67Å; W484-P486 HydrophobicContact CZ3-CG 4.11Å
485K30.4Very low34.4Very low170 Ų170140 Ų14074%0.73970%0.7SS**PPolyproline II helixtrans-102.7133.9157.6-70.5-178.4179.9179.40106.1
486P29.7Very low34.3Very low83 Ų83139.5 Ų139.554%0.53970%0.697SS.*PPolyproline II helixtrans-52.5136.9174.519.4-29.4000109.3W484 K488W484-P486 HydrophobicContact CE3-CB 4.46Å; W484-P486 VanDerWaalsContact CH2-CA 3.42Å; W484-P486 HydrophobicContact CH2-CB 3.49Å; W484-P486 VanDerWaalsContact CH2-CB 3.49Å; W484-P486 HydrophobicContact CH2-CG 4.42Å; W484-P486 HydrophobicContact CZ2-CB 4.12Å; W484-P486 HydrophobicContact CZ3-CB 3.67Å; W484-P486 HydrophobicContact CZ3-CG 4.11Å; P486-K488 PolarHBondContact O-N 3.18Å
487P33.2Very low34.6Very low60 Ų60138.3 Ų138.339%0.3969%0.694SS.*PPolyproline II helixtrans-56.3120.6176.120.3-28.6000108.1I489 L496P487-I489 PolarHBondContact O-N 3.31Å; P487-I489 VanDerWaalsContact O-N 3.08Å; P487-L496 HydrophobicContact CB-CD2 3.59Å; P487-L496 HydrophobicContact CG-CD2 3.45Å; P487-L496 VanDerWaalsContact CG-CD2 3.45Å
488K38.3Very low34.8Very low202 Ų202137.7 Ų137.788%0.87869%0.693SS**  trans-64.6112172.7-70.5-174.2176.9-174.30107P486 N490P486-K488 PolarHBondContact O-N 3.18Å; K488-N490 PolarHBondContact O-N 3.23Å
489I39.8Very low35Very low117 Ų117140.4 Ų140.460%0.670%0.699SS**  trans-67.2120.6167.7-61.3170.7000106.1P487 L491P487-I489 PolarHBondContact O-N 3.31Å; P487-I489 VanDerWaalsContact O-N 3.08Å; I489-L491 PolarHBondContact O-N 2.97Å; I489-L491 VanDerWaalsContact O-N 3.15Å
490N35.8Very low34.9Very low91 Ų91138.4 Ų138.449%0.48769%0.693SS.*  trans-72107.7168.3-163.6-10000107.4K488 S492 T493 G494K488-N490 PolarHBondContact O-N 3.23Å; N490-S492 PolarHBondContact O-N 3.47Å; N490-S492 PolarHBondContact OD1-OG 2.96Å; N490-T493 PolarHBondContact O-N 3.01Å; N490-G494 PolarHBondContact O-N 2.84Å
491L38.2Very low34.7Very low150 Ų150139.3 Ų139.379%0.78570%0.701SS**THydrogen-bonded Turntrans-59.2-10.7-177.2-79.7150.2000113.1I489I489-L491 PolarHBondContact O-N 2.97Å; I489-L491 VanDerWaalsContact O-N 3.15Å
492S43.6Very low34.8Very low95 Ų95138.7 Ų138.766%0.66470%0.698SS**THydrogen-bonded Turntrans-93.7-13.8175.362.60000115.4N490N490-S492 PolarHBondContact O-N 3.47Å; N490-S492 PolarHBondContact OD1-OG 2.96Å
493T52.1Low34.5Very low88 Ų88145.3 Ų145.354%0.5471%0.711SS.*THydrogen-bonded Turntrans-135.6-10.7-17262.90000116.9N490 K495N490-T493 PolarHBondContact O-N 3.01Å; T493-K495 PolarHBondContact O-N 2.95Å
494G33.9Very low34.4Very low67 Ų67144.8 Ų144.869%0.69171%0.709SS**  trans644.4173.400000116.8N490N490-G494 PolarHBondContact O-N 2.84Å
495K36.2Very low34.6Very low175 Ų175141.3 Ų141.376%0.76171%0.711SS**PPolyproline II helixtrans-99.6134.7-179.9-75.8-175.9175.7-179.80112.6T493T493-K495 PolarHBondContact O-N 2.95Å
496L33.3Very low34.8Very low127 Ų127140.1 Ų140.167%0.66571%0.711SS**PPolyproline II helixtrans-73.8132.1172.3-96.2152.2000111P487P487-L496 HydrophobicContact CB-CD2 3.59Å; P487-L496 HydrophobicContact CG-CD2 3.45Å; P487-L496 VanDerWaalsContact CG-CD2 3.45Å
497H36.9Very low34.9Very low151 Ų151142.7 Ų142.770%0.69972%0.721SS**PPolyproline II helixtrans-77.4123.2175.3-132.631.9000110.6
498Q32.4Very low34.9Very low188 Ų188148.4 Ų148.488%0.87974%0.742SS**  trans-93.2115.4172.4-159.4172.75.500107.7
499Y31.1Very low34.8Very low204 Ų204143.3 Ų143.380%0.873%0.73SS**  trans-85117.9176.8-94.1-91.4000110.3
500E29.9Very low34.4Very low170 Ų170144.1 Ų144.179%0.79474%0.735SS**  trans-76131.2163.4-77-177.6155.200110.4K502E500-K502 PolarHBondContact O-N 3.09Å
501I30.9Very low34.3Very low163 Ų163147.3 Ų147.384%0.83675%0.747SS**  trans-85104.5172.1-60.5170.3000107.9
502K30.3Very low34Very low173 Ų173145.5 Ų145.575%0.75275%0.745SS**  trans-85.5115.3165.6-81.4-173.5177.2179.50110.2E500E500-K502 PolarHBondContact O-N 3.09Å
503R25.8Very low33.3Very low236 Ų236148.9 Ų148.989%0.89176%0.755SS**  trans-77.8120.3158-76.7178.1173.5167.1-2.3107.7
504N31.3Very low32.6Very low155 Ų155149.3 Ų149.383%0.82976%0.76SS**  trans-125.8132164.5-90.11.6000110.1
505S33.8Very low32.5Very low103 Ų103155.9 Ų155.972%0.7277%0.769SS**  trans-106.3132.7171.944.70000108.4
506I33.3Very low32.2Very low144 Ų144153.6 Ų153.674%0.73877%0.766SS**  trans80.7123.5137-65171.8000119.7
507N32.7Very low32.2Very low138 Ų138154.5 Ų154.574%0.73877%0.771SS**  trans89.294.8151.9-65.7-8.4000122
508E33.5Very low31.9Very low180 Ų180151.4 Ų151.484%0.84177%0.772SS**  57.1156.6107.2-90.6-159.4-170.700122.1
509P37Very low31.7Very low94 Ų94149.8 Ų149.861%0.6178%0.775SS**  -133178.9-73.230.9-7.4000111.6
510D31.3Very low31.6Very low135 Ų135143.7 Ų143.772%0.72277%0.774SS**  trans171.4136.6135.5-92.7-20.2000114.9
511H33.1Very low31.4Very low157 Ų157143.1 Ų143.173%0.72778%0.776SS**  trans79.3107.8149.8-66.6-50.5000124
512C31Very low31.4Very low112 Ų112143.6 Ų143.676%0.75778%0.775SS**  92.486.8123.8-63.10000122.1
513L29Very low31.3Very low167 Ų167142.6 Ų142.687%0.87478%0.778SS**  -2.3177.1127.3-65171.9000121.2
514P38.8Very low31.4Very low97 Ų97138 Ų13863%0.6378%0.78SS**  -142.2-165.5-61.343.4-23.7000111.7
515F31.4Very low31.2Very low204 Ų204138.2 Ų138.290%0.89578%0.781SS**  trans155.3161.9146.2-95.5-76000111.3
516N30.3Very low31Very low127 Ų127138.6 Ų138.668%0.67978%0.784SS**  -154.7159.3-84.7-145.28.4000108
517N31.7Very low30.7Very low146 Ų146140.8 Ų140.878%0.78180%0.796SS**  trans74.3147.8156.7-56.6-17.7000119.4
518A31.7Very low30.8Very low87 Ų87139.5 Ų139.572%0.71980%0.798SS**  cis-158137.614.100000109.8
519V28.1Very low30.7Very low154 Ų154137.3 Ų137.393%0.93379%0.792SS**  58.6121.997.6-171.10000117.7
520G29.5Very low30.4Very low76 Ų76138.6 Ų138.678%0.78480%0.8SS**  trans174.7107.2160.500000112.9
521N25.8Very low30.5Very low157 Ų157139.5 Ų139.584%0.8480%0.798SS**  trans-74.5151.8174.3-79.1-23.2000111.9
522E29.9Very low30.5Very low174 Ų174135.2 Ų135.281%0.81380%0.796SS**  162.1139.9119.2-85.5176.5-176.800112.5
523D29.3Very low30.6Very low151 Ų151138.2 Ų138.281%0.80780%0.799SS**  trans69.8104158.5-54.9-20.4000121.9
524C26.8Very low30.9Very low140 Ų140137.9 Ų137.995%0.94680%0.798SS**  trans-96.8109.7163.3-86.50000110.9
525D27.1Very low30.7Very low159 Ų159134.3 Ų134.385%0.8578%0.777SS**  trans-133146.2157.1-106.9-26.8000109.6
526S30.4Very low30.9Very low111 Ų111126.9 Ų126.978%0.77675%0.749SS**  trans83102.3172.476.60000119.4S528S526-S528 PolarHBondContact O-N 3.15Å
527L26.8Very low31.1Very low191 Ų191126 Ų126100%175%0.745SS**  trans-74.5107159.9-85.7154.5000109.6
528S33.3Very low31.6Very low110 Ų110127.1 Ų127.177%0.76974%0.738SS**  trans-102125.2169.359.40000111.8S526S526-S528 PolarHBondContact O-N 3.15Å
529N31.9Very low31.9Very low135 Ų135126.8 Ų126.872%0.72272%0.724SS**  trans5.5123.8165.8-89.9-12.6000120F531N529-F531 PolarHBondContact O-N 2.82Å
530P32Very low32.4Very low120 Ų120124.4 Ų124.478%0.77970%0.701SS**  trans-94.966.4163.738.2-28.6000110.2
531F32.1Very low32.6Very low155 Ų155128.8 Ų128.868%0.6870%0.7SS**  trans-130.897.8167.3-73.2-72.6000109.3N529N529-F531 PolarHBondContact O-N 2.82Å
532G32.7Very low33.2Very low66 Ų66129.9 Ų129.968%0.6870%0.7SS**  trans-69.2154.9166.500000111D534G532-D534 PolarHBondContact O-N 2.9Å
533E34.8Very low33.3Very low175 Ų175124.2 Ų124.282%0.81869%0.688SS**SBendtrans-62.65.3-157.1-69.2176.8133.300118.5K540E533-K540 PolarHBondContact O-NZ 3.44Å
534D34.2Very low33.2Very low160 Ų160126.8 Ų126.886%0.85669%0.692SS**  trans-97.118.2-170.4-80.8-14.2000115.9G532G532-D534 PolarHBondContact O-N 2.9Å
535A35.9Very low33.4Very low22 Ų22128.6 Ų128.618%0.18269%0.691CS.*SBendtrans-85.2139.5176.400000112.9L539 K540A535-L539 HydrophobicContact CB-CB 4.39Å; A535-L539 HydrophobicContact CB-CD2 4.07Å; A535-K540 HydrophobicContact CB-CG 4.37Å; A535-K540 WeakPolarHBondContact O-CE 3.42Å; A535-K540 PolarHBondContact O-NZ 2.96Å
536P33.9Very low33.5Very low48 Ų48126.2 Ų126.231%0.31269%0.686SS.*  trans-56.3140.6172.4-21.731.3000111.4W538 L539P536-W538 PolarHBondContact O-N 2.65Å; P536-L539 WeakPolarHBondContact O-CB 3.36Å; P536-L539 PolarHBondContact O-N 3.37Å
537N34.5Very low33.3Very low110 Ų110125.7 Ų125.759%0.58868%0.683SS**Hα-helixtrans-56.3-24.2-168.5-74.7-29.5000115.7L539 K540N537-L539 VanDerWaalsContact C-N 3.33Å; N537-K540 PolarHBondContact O-N 2.82Å
538W41.9Very low33.3Very low169 Ų169123.6 Ų123.664%0.6467%0.673SS**Hα-helixtrans-71-28.4175.867.8-93.4000112.9P536 K540P536-W538 PolarHBondContact O-N 2.65Å; W538-K540 VanDerWaalsContact C-N 3.32Å
539L38.8Very low33.1Very low80 Ų80125 Ų12542%0.41968%0.676SS.*Hα-helixtrans-75.2-24.2174.2-149.685.5000111.7A535 P536 N537 Q541A535-L539 HydrophobicContact CB-CB 4.39Å; A535-L539 HydrophobicContact CB-CD2 4.07Å; P536-L539 WeakPolarHBondContact O-CB 3.36Å; P536-L539 PolarHBondContact O-N 3.37Å; N537-L539 VanDerWaalsContact C-N 3.33Å; L539-Q541 VanDerWaalsContact C-N 3.35Å
540K37.7Very low32.7Very low104 Ų104125.3 Ų125.345%0.45268%0.684SS.*Hα-helixtrans-79.1-14.5177.7-68.5173.8174.2160.90113.2E533 A535 N537 W538E533-K540 PolarHBondContact O-NZ 3.44Å; A535-K540 HydrophobicContact CB-CG 4.37Å; A535-K540 WeakPolarHBondContact O-CE 3.42Å; A535-K540 PolarHBondContact O-NZ 2.96Å; N537-K540 PolarHBondContact O-N 2.82Å; W538-K540 VanDerWaalsContact C-N 3.32Å
541Q35.7Very low32.5Very low167 Ų167125.6 Ų125.678%0.7868%0.683SS**THydrogen-bonded Turntrans-84-9.2-178.5-76.5-172.4-11.900114.7L539L539-Q541 VanDerWaalsContact C-N 3.35Å
542H37.3Very low32.1Very low181 Ų181128 Ų12884%0.83869%0.693SS**SBendtrans-105.765.3171-77.5-79.8000110.9
543G31.1Very low31.8Very low54 Ų54131.6 Ų131.656%0.55770%0.701SS**SBendtrans-173.146.4-176.500000114.5
544K28.3Very low31.4Very low206 Ų206134.9 Ų134.990%0.89671%0.706SS**  trans-177.588.7163.8-104.1166-173.7-177.10108.8
545I29.8Very low30.9Very low177 Ų177139 Ų13991%0.90871%0.71SS**  trans-116.8109.4153.7-63.7176.8000104.8
546S29.4Very low30.5Very low109 Ų109150.1 Ų150.176%0.76275%0.747SS**  trans-65.4148.7-179.157.20000111.4
547S28Very low30.1Very low100 Ų100153 Ų15370%0.69977%0.768SS**SBendtrans-51.8156.7162.345.40000112.6
548D25.7Very low30Very low148 Ų148155.7 Ų155.779%0.79178%0.782SS**  trans77.889.6169.9-60.1-22.7000118.1
549T30.2Very low29.6Very low138 Ų138152.6 Ų152.685%0.84779%0.786SS**  trans-159.7108.4133.30.30000111.2V551T549-V551 PolarHBondContact O-N 3.05Å
550T23.3Very low29.3Very low143 Ų143153.9 Ų153.988%0.87780%0.802SS**  trans-62.3120.7164.144.20000110.7
551V27.6Very low28.9Very low125 Ų125154.3 Ų154.376%0.75882%0.816SS**  trans-131.9114.2164.2-178.70000110T549 V553T549-V551 PolarHBondContact O-N 3.05Å; V551-V553 HydrophobicContact CG1-CG2 4.43Å
552K23Very low28.7Very low205 Ų205154.1 Ų154.189%0.89182%0.821SS**  trans-72.2127.6170.2-71.5172.4174.6171.50110.1
553V27.5Very low28.3Very low142 Ų142154.9 Ų154.986%0.86182%0.822SS**  trans-141.6140.4152.9-174.50000111.1V551V551-V553 HydrophobicContact CG1-CG2 4.43Å
554R24.9Very low28.3Very low244 Ų244164.2 Ų164.292%0.92184%0.84SS**  trans-62.2144.3-160.3-79.1163.7158.2154.4-6.7117.1
555R23.4Very low28.2Very low246 Ų246161.8 Ų161.893%0.92884%0.837SS**  trans-65.8143155.5-82.2179.5171.8169.2-2.6111.6
556R28.5Very low28.2Very low257 Ų257160 Ų16097%0.9783%0.834SS**  trans-117.9131.9146.9-90.9-175.6173.6172.5-1.6108.9
557S26.3Very low28.1Very low107 Ų107161.1 Ų161.175%0.74884%0.837SS**  trans-99.3142.2-172.949.20000112.3
558L32.4Very low28.2Very low167 Ų167161.7 Ų161.787%0.87484%0.841SS**  trans-147.897.1146.1-78.1168.1000105
559S31.6Very low28.2Very low105 Ų105164.6 Ų164.673%0.73485%0.846SS**  48.912599.664.30000113.2
560S32.5Very low28.1Very low106 Ų106167.3 Ų167.374%0.74185%0.849SS**  cis-167.7149.326.453.70000111.6
561C30.5Very low28.4Very low113 Ų113165.7 Ų165.776%0.76484%0.844SS**  trans54128.3148.5-52.70000119
562D30.6Very low28.1Very low164 Ų164169.3 Ų169.388%0.87785%0.849SS**  cis-151.8149.844.4-96.1-41.1000113.9
563K29.5Very low28.2Very low196 Ų196164.9 Ų164.985%0.85284%0.841SS**  trans-88.3134.4179-68.2171.8174.8174.10111.3
564R30.3Very low27.9Very low250 Ų250163.8 Ų163.894%0.94384%0.84SS**  trans-148.2123132.4-73.1-162-175.6157.73.2110.7
565N26.8Very low27.8Very low155 Ų155161.5 Ų161.583%0.82983%0.831SS**  trans-75.7136.5174.5-77.2-25.9000110.8
566V31.1Very low27.8Very low140 Ų140156.4 Ų156.485%0.84883%0.827SS**  trans-138.3123145.3178.50000107.6
567T27.2Very low27.5Very low133 Ų133151.4 Ų151.482%0.81682%0.819SS**  trans-90.9125.1175.944.30000110.2
568S29.8Very low27.3Very low112 Ų112150.4 Ų150.478%0.78381%0.812SS**  trans-149.9124.2153.255.10000109.9
569K25.9Very low26.9Very low209 Ų209145.7 Ų145.791%0.90979%0.793SS**  trans-64.6130.5172.1-75.5172.9171.5176.30108.9
570E28.3Very low26.5Very low195 Ų195148.1 Ų148.191%0.91180%0.797SS**  trans-155.6146.8154.7-117.2167.7-157.600112.3
571S28.7Very low26.1Very low108 Ų108145.4 Ų145.476%0.75578%0.778SS**  trans-76.4148-162.842.40000115.1
572K20.9Very low25.9Very low202 Ų202144.2 Ų144.288%0.87876%0.763SS**  trans-53.5146.2167.4-69.1177.2176.8177.70111.4
573P24.4Very low25.5Very low112 Ų112139.8 Ų139.873%0.72776%0.756SS**  -133.5134108.834.7-24.1000112.4R575P573-R575 PolarHBondContact O-N 3.11Å; P573-R575 VanDerWaalsContact O-N 3.15Å
574S21.6Very low25.3Very low118 Ų118138.4 Ų138.483%0.82575%0.745SS**  trans-67102.5164.649.10000109.4
575R23.6Very low25Very low197 Ų197131.2 Ų131.274%0.74372%0.722SS**  trans-106.6114.7158.3-81.6-173.1178.4-177.72107.8P573 L577P573-R575 PolarHBondContact O-N 3.11Å; P573-R575 VanDerWaalsContact O-N 3.15Å; R575-L577 PolarHBondContact O-N 2.74Å
576V23.1Very low24.9Very low139 Ų139126.6 Ų126.684%0.84271%0.706SS**  trans-61.6103.7163.8177.20000105.8S578V576-S578 VanDerWaalsContact C-N 3.25Å; V576-S578 PolarHBondContact O-N 3.45Å
577L21.8Very low24.6Very low152 Ų152124.5 Ų124.580%0.79668%0.683SS**  trans-68.492.7164.9-79.7160000106R575 S579R575-L577 PolarHBondContact O-N 2.74Å; L577-S579 PolarHBondContact O-N 3.48Å
578S23.3Very low24.4Very low85 Ų85124.2 Ų124.259%0.59468%0.676SS**  trans-56.2112158.254.20000105.9V576 L580V576-S578 VanDerWaalsContact C-N 3.25Å; V576-S578 PolarHBondContact O-N 3.45Å; S578-L580 PolarHBondContact O-N 3.24Å
579S23.1Very low24Very low69 Ų69122.3 Ų122.348%0.48367%0.667SS.*  trans-62.189.8171.357.80000107.8L577 S581L577-S579 PolarHBondContact O-N 3.48Å; S579-S581 WeakPolarHBondContact CB-OG 3.48Å; S579-S581 PolarHBondContact O-N 3.25Å
580L23.1Very low23.8Very low156 Ų156115.9 Ų115.982%0.81765%0.646SS**  trans-67.464.7156-75.4161.6000106.8S578S578-L580 PolarHBondContact O-N 3.24Å
581S25.3Very low23.5Very low48 Ų48111.5 Ų111.534%0.33664%0.637SS.*  trans-128.866.5173.865.50000107.2S579S579-S581 WeakPolarHBondContact CB-OG 3.48Å; S579-S581 PolarHBondContact O-N 3.25Å
582I24.5Very low23.1Very low88 Ų88111.5 Ų111.545%0.45163%0.634SS.*  trans-170.985.7133.9-85.3145.1000103.2R584I582-R584 WeakPolarHBondContact CG2-O 3.4Å; I582-R584 PolarHBondContact O-N 3.42Å
583G24.1Very low23.3Very low71 Ų71108.3 Ų108.373%0.73263%0.627SS**SBendtrans-56.4127.515500000107.3
584R25.2Very low23.2Very low167 Ų167110.1 Ų110.163%0.6363%0.629SS**  trans71.384.1-167.5-54.8-177.3177.7-151.9-2.2113.8I582 A586I582-R584 WeakPolarHBondContact CG2-O 3.4Å; I582-R584 PolarHBondContact O-N 3.42Å; R584-A586 HydrophobicContact CB-CB 4.11Å; R584-A586 PolarHBondContact O-N 3.17Å
585Q23.3Very low23.3Very low99 Ų99113.6 Ų113.646%0.46363%0.629SS.*  -58.688.9124.2-84.5-168.5-2.900104.8W587Q585-W587 VanDerWaalsContact C-N 3.32Å; Q585-W587 VanDerWaalsContact O-CD1 3.27Å; Q585-W587 PolarHBondContact O-N 3.35Å
586A24.3Very low23.3Very low58 Ų58111.4 Ų111.448%0.47963%0.632SS.*  trans-64.1103.4-179.800000106.1R584 L588R584-A586 HydrophobicContact CB-CB 4.11Å; R584-A586 PolarHBondContact O-N 3.17Å; A586-L588 HydrophobicContact CB-CB 4.35Å; A586-L588 PolarHBondContact O-N 3.35Å
587W24.7Very low23.4Very low96 Ų96109 Ų10936%0.36463%0.627SS.*  trans-54.854.1149.8-70.2104.2000111.4L360 Q585L360-W587 HydrophobicContact CB-CH2 4.48Å; L360-W587 HydrophobicContact CB-CZ2 4.48Å; L360-W587 HydrophobicContact CD1-CH2 3.95Å; L360-W587 HydrophobicContact CD1-CZ2 3.33Å; L360-W587 HydrophobicContact CG-CZ2 4.5Å; Q585-W587 VanDerWaalsContact C-N 3.32Å; Q585-W587 VanDerWaalsContact O-CD1 3.27Å; Q585-W587 PolarHBondContact O-N 3.35Å
588L22.4Very low23.6Very low128 Ų128111.3 Ų111.367%0.6763%0.63SS**  trans-140.8113.6173.1-72.2171.1000105.2A586A586-L588 HydrophobicContact CB-CB 4.35Å; A586-L588 PolarHBondContact O-N 3.35Å
589A21.8Very low23.9Very low72 Ų72117 Ų11760%0.59564%0.644SS**  trans-40.7147.2155.700000109S591A589-S591 PolarHBondContact O-N 3.02Å
590P21.5Very low24.3Very low73 Ų73118.5 Ų118.547%0.47466%0.655SS.*  trans-47.6116.8176.721.3-32.1000107.9F353 P592F353-P590 HydrophobicContact CD1-CG 3.85Å; F353-P590 HydrophobicContact CD2-CG 4.38Å; F353-P590 HydrophobicContact CE1-CG 3.9Å; F353-P590 HydrophobicContact CE2-CG 4.42Å; F353-P590 HydrophobicContact CG-CG 4.1Å; F353-P590 HydrophobicContact CZ-CG 4.19Å; P590-P592 WeakPolarHBondContact O-CD 3.5Å; P590-P592 VanDerWaalsContact O-N 3.09Å
591S23Very low24.6Very low104 Ų104115.7 Ų115.773%0.72765%0.654SS**  trans-50.4119.4-179.439.90000108.6A589 N593A589-S591 PolarHBondContact O-N 3.02Å; S591-N593 VanDerWaalsContact C-N 3.28Å; S591-N593 PolarHBondContact O-N 3.36Å
592P21Very low25Very low107 Ų107119.1 Ų119.170%0.69567%0.673SS**  trans-82.679.4-179.233.3-30.9000107.4P590P590-P592 WeakPolarHBondContact O-CD 3.5Å; P590-P592 VanDerWaalsContact O-N 3.09Å
593N23.2Very low25.3Very low136 Ų136123.5 Ų123.573%0.72769%0.691SS**  trans-148.457.9170.7-87.3-36.3000111S591S591-N593 VanDerWaalsContact C-N 3.28Å; S591-N593 PolarHBondContact O-N 3.36Å
594I24.2Very low25.8Very low150 Ų150126.9 Ų126.977%0.76969%0.693SS**  trans-10785143.9-60.2176.7000105.5L596I594-L596 HydrophobicContact CG2-CG 4.45Å; I594-L596 PolarHBondContact O-N 2.95Å
595K23.4Very low26.1Very low191 Ų191125.4 Ų125.483%0.8370%0.703SS**  trans-68.895157.4-81.3-174.6179.3178.60106.1A597K595-A597 VanDerWaalsContact C-N 3.33Å; K595-A597 PolarHBondContact O-N 3.16Å
596L22.9Very low26.9Very low151 Ų151126.8 Ų126.879%0.79172%0.718SS**  trans-55.5104.8156.5-99.6137.7000106.5I594 K598I594-L596 HydrophobicContact CG2-CG 4.45Å; I594-L596 PolarHBondContact O-N 2.95Å; L596-K598 VanDerWaalsContact C-N 3.29Å; L596-K598 PolarHBondContact O-N 2.85Å
597A25.4Very low27.4Very low89 Ų89130.9 Ų130.974%0.73674%0.737SS**  trans-61.296.2169.700000107.8K595 K599K595-A597 VanDerWaalsContact C-N 3.33Å; K595-A597 PolarHBondContact O-N 3.16Å; A597-K599 VanDerWaalsContact C-N 3.29Å; A597-K599 PolarHBondContact O-N 2.95Å
598K26.8Very low28.3Very low199 Ų199132.9 Ų132.987%0.86576%0.76SS**  trans-60.998.5157.3-82.7-177.4174.8179.10106.1L596 S600L596-K598 VanDerWaalsContact C-N 3.29Å; L596-K598 PolarHBondContact O-N 2.85Å; K598-S600 VanDerWaalsContact C-N 3.29Å; K598-S600 PolarHBondContact O-N 3.13Å
599K28.7Very low29.2Very low204 Ų204136.9 Ų136.989%0.88777%0.772SS**  trans-62.299.5158-90.9-175.8174.8179.40106.4A597 A601A597-K599 VanDerWaalsContact C-N 3.29Å; A597-K599 PolarHBondContact O-N 2.95Å; K599-A601 PolarHBondContact O-N 2.97Å; K599-A601 VanDerWaalsContact O-N 3.13Å
600S31.1Very low30Very low102 Ų102148.6 Ų148.671%0.71380%0.801SS**  trans-60108.1157.949.30000107.1K598 T602K598-S600 VanDerWaalsContact C-N 3.29Å; K598-S600 PolarHBondContact O-N 3.13Å; S600-T602 VanDerWaalsContact C-N 3.34Å; S600-T602 PolarHBondContact O-N 3.04Å
601A29.4Very low30.5Very low96 Ų96152.4 Ų152.479%0.79382%0.817SS**  trans-69.194.7166.700000108K599 Q603K599-A601 PolarHBondContact O-N 2.97Å; K599-A601 VanDerWaalsContact O-N 3.13Å; A601-Q603 PolarHBondContact O-N 3.21Å
602T33.7Very low30.9Very low121 Ų121154.9 Ų154.974%0.74282%0.822SS**  trans-70.7102.9159.127.80000107.7S600 N604S600-T602 VanDerWaalsContact C-N 3.34Å; S600-T602 PolarHBondContact O-N 3.04Å; T602-N604 PolarHBondContact O-N 3.14Å; T602-N604 VanDerWaalsContact O-N 3.14Å
603Q30.3Very low31.4Very low179 Ų179157.6 Ų157.684%0.83683%0.829SS**  trans-61.6104.9161.1-76.7179.5-17.100108A601A601-Q603 PolarHBondContact O-N 3.21Å
604N35Very low31.9Very low142 Ų142158.8 Ų158.876%0.75984%0.835SS**  trans-103.6103.1158.6-83.9-9.3000107.5T602 T606T602-N604 PolarHBondContact O-N 3.14Å; T602-N604 VanDerWaalsContact O-N 3.14Å; N604-T606 PolarHBondContact O-N 3.34Å
605T32.7Very low32.4Very low137 Ų137159.4 Ų159.484%0.8484%0.839SS**  trans-59.1114.8161.441.40000109.3
606T39.1Very low33Very low127 Ų127157.3 Ų157.378%0.77984%0.84SS**  trans-122.4109.6158.942.60000108.7N604N604-T606 PolarHBondContact O-N 3.34Å
607T35Very low33.7Very low144 Ų144157.7 Ų157.788%0.88384%0.843SS**  trans-55.8125167.119.90000111.1
608T43.2Very low34.3Very low138 Ų138163 Ų16385%0.84785%0.851SS**  trans-115.7120.1159.630.60000109.3R610T608-R610 PolarHBondContact O-N 3.37Å
609K41.4Very low35Very low213 Ų213160 Ų16093%0.92685%0.85SS**  trans-57.2117168.6-70.5173.5172.7177.40110.4
610R39.9Very low35.5Very low317 Ų317156 Ų156100%1.19685%0.847SS**  -168.10111.7-134.1179-172.7179.41.8110T608T608-R610 PolarHBondContact O-N 3.37Å

Retrieved 610 of 610 residues in 549.9 ms (Link to these results)

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