A0A3Q0KHR2_SCHMA Loading...

WD-repeat protein, putative

AlphaFold DB , UniProt , Accession A0A3Q0KHR2, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 620 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
1M82.9Confident94.2Very high192 Ų19251.5 Ų51.595%0.94625%0.253SS*.  01390173.6-176.7-95.500105.3V620M1-V620 VanDerWaalsContact O-OXT 3.05Å
2Y91.1Very high94.4Very high85 Ų8547.3 Ų47.333%0.33323%0.232SC..  trans-112.2156.6-179.571.1-90.2000112.1V584 V585 L586 W618 R619Y2-V584 HydrophobicContact CD1-CG1 3.76Å; Y2-V584 HydrophobicContact CG-CG1 4.43Å; Y2-V585 WeakPolarHBondContact CE1-O 3.38Å; Y2-L586 HydrophobicContact CD1-CD1 3.92Å; Y2-L586 HydrophobicContact CD1-CG 4.14Å; Y2-L586 HydrophobicContact CD2-CD1 4.29Å; Y2-L586 HydrophobicContact CD2-CG 3.73Å; Y2-L586 HydrophobicContact CE1-CD1 4.48Å; Y2-L586 HydrophobicContact CE1-CG 4.42Å; Y2-L586 HydrophobicContact CE2-CB 4.4Å; Y2-L586 HydrophobicContact CE2-CG 4.04Å; Y2-L586 HydrophobicContact CG-CD1 3.81Å; Y2-L586 HydrophobicContact CG-CG 3.78Å; Y2-W618 HydrophobicContact CD2-CE3 4.15Å; Y2-W618 HydrophobicContact CD2-CZ3 4.25Å; Y2-W618 HydrophobicContact CE2-CZ3 4.23Å; Y2-R619 CarbonylContact C-O 3.6Å; Y2-R619 WeakPolarHBondContact CA-O 3.48Å; Y2-R619 WeakPolarHBondContact CB-O 3.46Å
3T94.4Very high94.2Very high81 Ų8151.2 Ų51.250%0.49724%0.243SC..EExtended strand (participates in β ladder)trans-141.7134.8173.2-520000109E5 W618 R619T3-E5 PolarHBondContact O-N 2.7Å; T3-W618 WeakPolarHBondContact O-CA 3.15Å; T3-R619 PolarHBondContact N-O 3.32Å; T3-R619 PolarHBondContact O-N 3.1Å
4L94.4Very high94.3Very high67 Ų6748.7 Ų48.735%0.35123%0.233SC..EExtended strand (participates in β ladder)trans-76.4114.2169.2179.757.6000108.1I7 R616 W618L4-I7 HydrophobicContact CD1-CG1 4.26Å; L4-I7 HydrophobicContact CD2-CD1 3.86Å; L4-I7 HydrophobicContact CD2-CG1 3.85Å; L4-I7 HydrophobicContact CG-CG1 4.26Å; L4-R616 HydrophobicContact CD1-CB 3.81Å; L4-R616 HydrophobicContact CD1-CG 4.06Å; L4-W618 HydrophobicContact CB-CE3 3.85Å; L4-W618 HydrophobicContact CB-CH2 4.37Å; L4-W618 HydrophobicContact CB-CZ3 3.64Å; L4-W618 HydrophobicContact CD1-CD2 3.98Å; L4-W618 HydrophobicContact CD1-CE3 3.87Å; L4-W618 HydrophobicContact CD1-CH2 3.9Å; L4-W618 HydrophobicContact CD1-CZ2 4.01Å; L4-W618 HydrophobicContact CD1-CZ3 3.84Å; L4-W618 HydrophobicContact CD2-CH2 4.31Å; L4-W618 HydrophobicContact CD2-CZ3 4.37Å; L4-W618 HydrophobicContact CG-CE3 4.43Å; L4-W618 HydrophobicContact CG-CH2 4.44Å; L4-W618 HydrophobicContact CG-CZ3 4.16Å
5E94.5Very high94.4Very high66 Ų6651.7 Ų51.731%0.30826%0.255SS..EExtended strand (participates in β ladder)trans-88.7-41.1-178.5-65.8-16914200112.3T3 R605 I617 R619T3-E5 PolarHBondContact O-N 2.7Å; E5-R605 IonicContact OE1-CZ 3.2Å; E5-R605 IonicContact OE1-NH1 2.67Å; E5-R605 PolarHBondContact OE1-NH1 2.72Å; E5-R605 IonicContact OE1-NH2 3.05Å; E5-R605 IonicContact OE2-CZ 2.93Å; E5-R605 IonicContact OE2-NE 2.85Å; E5-R605 IonicContact OE2-NH1 3.88Å; E5-R605 PolarHBondContact OE2-NH1 2.84Å; E5-I617 HydrophobicContact CB-CG2 4.21Å; E5-I617 PolarHBondContact N-O 2.96Å; E5-I617 WeakPolarHBondContact OE2-CG2 3.26Å; E5-R619 HydrophobicContact CG-CB 4.02Å
6K95.4Very high94.4Very high56 Ų5658.4 Ų58.424%0.24328%0.276CS..EExtended strand (participates in β ladder)trans-149.5150.9-175.2-61.5-176.9-179177.40111.9F8 A48 I353 S354 R616 I617K6-F8 HydrophobicContact CB-CE1 4.09Å; K6-F8 HydrophobicContact CB-CZ 4.5Å; K6-F8 HydrophobicContact CD-CE1 4.02Å; K6-F8 HydrophobicContact CD-CZ 4.13Å; K6-A48 HydrophobicContact CD-CB 4.25Å; K6-I353 PolarHBondContact NZ-O 3.04Å; K6-S354 PolarHBondContact NZ-O 3.25Å; K6-R616 WeakPolarHBondContact O-CA 3.28Å; K6-I617 HydrophobicContact CB-CB 4.2Å; K6-I617 HydrophobicContact CB-CD1 4.07Å; K6-I617 HydrophobicContact CB-CG1 4.47Å; K6-I617 HydrophobicContact CD-CD1 3.89Å; K6-I617 HydrophobicContact CG-CD1 4.41Å; K6-I617 PolarHBondContact N-O 3.11Å; K6-I617 PolarHBondContact O-N 3.23Å
7I96.1Very high94.4Very high13 Ų1357.2 Ų57.27%0.06728%0.283CS..EExtended strand (participates in β ladder)trans-123.3126.6169.9-55.2168.3000107.9L4 P9 N50 M52 R616L4-I7 HydrophobicContact CD1-CG1 4.26Å; L4-I7 HydrophobicContact CD2-CD1 3.86Å; L4-I7 HydrophobicContact CD2-CG1 3.85Å; L4-I7 HydrophobicContact CG-CG1 4.26Å; I7-P9 WeakPolarHBondContact O-CD 3.29Å; I7-N50 WeakPolarHBondContact O-CB 3.39Å; I7-N50 PolarHBondContact O-ND2 2.84Å; I7-M52 HydrophobicContact CG2-CG 4.07Å; I7-M52 HydrophobicContact CG2-SD 3.69Å; I7-R616 HydrophobicContact CG1-CG 4.31Å; I7-R616 HydrophobicContact CG2-CG 4.47Å
8F96.8Very high94.5Very high1 Ų158.8 Ų58.80%0.00429%0.288CS..EExtended strand (participates in β ladder)trans-10397.7164.6-50.3-32000107.4K6 W351 I353 G356 S614 I615 I617K6-F8 HydrophobicContact CB-CE1 4.09Å; K6-F8 HydrophobicContact CB-CZ 4.5Å; K6-F8 HydrophobicContact CD-CE1 4.02Å; K6-F8 HydrophobicContact CD-CZ 4.13Å; F8-W351 HydrophobicContact CB-CE3 4.23Å; F8-W351 HydrophobicContact CB-CZ3 3.88Å; F8-W351 HydrophobicContact CD2-CE3 4.14Å; F8-W351 HydrophobicContact CG-CE3 4.42Å; F8-I353 WeakPolarHBondContact CZ-O 3.44Å; F8-G356 VanDerWaalsContact CD1-CA 3.46Å; F8-G356 VanDerWaalsContact CZ-CA 3.49Å; F8-S614 VanDerWaalsContact O-CA 3.32Å; F8-S614 WeakPolarHBondContact O-CA 3.49Å; F8-I615 HydrophobicContact CB-CB 4.17Å; F8-I615 HydrophobicContact CD2-CB 4.09Å; F8-I615 HydrophobicContact CD2-CG2 3.97Å; F8-I615 PolarHBondContact N-O 2.91Å; F8-I615 PolarHBondContact O-N 2.91Å; F8-I617 HydrophobicContact CE1-CD1 4.5Å; F8-I617 HydrophobicContact CE2-CD1 3.84Å; F8-I617 HydrophobicContact CZ-CD1 3.57Å
9P96.5Very high94.6Very high2 Ų256.6 Ų56.61%0.01328%0.279CS..PPolyproline II helixtrans-73.2155.6-174.330.6-35.9000110.7I7 V40 N50 M52I7-P9 WeakPolarHBondContact O-CD 3.29Å; P9-V40 HydrophobicContact CB-CB 4.31Å; P9-V40 HydrophobicContact CB-CG1 3.54Å; P9-V40 HydrophobicContact CB-CG2 3.74Å; P9-V40 HydrophobicContact CG-CG1 3.49Å; P9-V40 VanDerWaalsContact CG-CG1 3.49Å; P9-N50 HydrophobicContact CG-CB 4.02Å; P9-M52 HydrophobicContact CB-CG 4.17Å; P9-M52 HydrophobicContact CB-SD 3.76Å
10P96.5Very high94.7Very high1 Ų154.5 Ų54.51%0.00627%0.269CS..PPolyproline II helixtrans-62162.3169.631.5-39.2000110.9Y33 T35 H323 D612P10-Y33 VanDerWaalsContact O-CE2 3.3Å; P10-Y33 WeakPolarHBondContact O-CE2 3.49Å; P10-Y33 PolarHBondContact O-OH 3.32Å; P10-T35 HydrophobicContact CG-CG2 3.4Å; P10-T35 WeakPolarHBondContact CG-OG1 3.25Å; P10-H323 CarbonylContact C-O 3.57Å; P10-H323 VanDerWaalsContact CA-O 3.27Å; P10-H323 WeakPolarHBondContact CA-O 3.25Å; P10-H323 WeakPolarHBondContact CB-O 3.23Å; P10-D612 WeakPolarHBondContact CG-O 3.43Å
11L97.2Very high94.8Very high3 Ų352.3 Ų52.32%0.01626%0.259CS..PPolyproline II helixtrans-69.9161.3168.4-66.5179.1000111T35 G299 I301 I320 G322 H323 K324L11-T35 PolarHBondContact O-OG1 3.18Å; L11-G299 WeakPolarHBondContact CB-O 3.29Å; L11-I301 HydrophobicContact CD2-CG1 4.41Å; L11-I320 HydrophobicContact CD2-CG2 3.98Å; L11-G322 WeakPolarHBondContact CD1-O 3.39Å; L11-H323 PolarHBondContact N-O 3.12Å; L11-K324 HydrophobicContact CB-CB 4.15Å
12P97.1Very high95.5Very high0 Ų043.7 Ų43.70%022%0.216CC..PPolyproline II helixtrans-53.3141.4171.3-22.129.1000112.3V14 L20 Y33 V295 G299 I301P12-V14 HydrophobicContact CB-CG2 4.13Å; P12-V14 PolarHBondContact O-N 2.85Å; P12-L20 HydrophobicContact CB-CD1 4.19Å; P12-L20 HydrophobicContact CB-CD2 3.66Å; P12-L20 HydrophobicContact CG-CD2 4.12Å; P12-Y33 HydrophobicContact CB-CD2 4.11Å; P12-Y33 HydrophobicContact CG-CD1 4.47Å; P12-Y33 HydrophobicContact CG-CD2 3.54Å; P12-Y33 HydrophobicContact CG-CE2 3.9Å; P12-Y33 HydrophobicContact CG-CG 3.84Å; P12-V295 HydrophobicContact CB-CG1 4.39Å; P12-V295 HydrophobicContact CG-CG1 4.13Å; P12-V295 HydrophobicContact CG-CG2 4.49Å; P12-G299 WeakPolarHBondContact CD-O 3.41Å; P12-I301 HydrophobicContact CG-CD1 4.42Å; P12-I301 HydrophobicContact CG-CG1 4.5Å
13R91.8Very high95.8Very high99 Ų9940.6 Ų40.637%0.37421%0.205SC..  trans-80103.4170-74.5-166.9-175.4-179.43.7109.8K324R13-K324 WeakPolarHBondContact CG-O 3.27Å
14V95.6Very high95.9Very high16 Ų1636.8 Ų36.810%0.09718%0.181CC..  trans-100.9127.2-176.1-170.80000110.8P12 L20 L283 V295 L297P12-V14 HydrophobicContact CB-CG2 4.13Å; P12-V14 PolarHBondContact O-N 2.85Å; V14-L20 HydrophobicContact CG2-CD2 4.09Å; V14-L283 HydrophobicContact CG1-CB 3.93Å; V14-L283 HydrophobicContact CG1-CD1 3.31Å; V14-L283 HydrophobicContact CG1-CG 3.91Å; V14-V295 HydrophobicContact CG2-CG1 3.85Å; V14-L297 HydrophobicContact CG1-CD1 4.14Å
15V95.1Very high95.9Very high94 Ų9434.2 Ų34.257%0.5717%0.168SC*.  trans-107.9124.4177.1-179.50000108.7G17 K18 L283V15-G17 PolarHBondContact O-N 3.29Å; V15-K18 HydrophobicContact CB-CB 4.29Å; V15-K18 PolarHBondContact O-N 3.45Å; V15-K18 VanDerWaalsContact O-N 3.11Å; V15-L283 WeakPolarHBondContact O-CD1 3.36Å
16R95.7Very high95.9Very high158 Ų15833.1 Ų33.160%0.59617%0.167SC*.THydrogen-bonded Turntrans-56.6131.8177.4-173.8179.8177-165.7-2.4110.2K18 L297R16-K18 VanDerWaalsContact C-N 3.33Å; R16-L297 HydrophobicContact CB-CD1 3.75Å; R16-L297 HydrophobicContact CB-CD2 4.13Å; R16-L297 HydrophobicContact CG-CD2 4.13Å
17G93.9Very high95.8Very high38 Ų3838.8 Ų38.839%0.39219%0.191SC..THydrogen-bonded Turntrans86.8-1.3179.200000114.8V15 Y236V15-G17 PolarHBondContact O-N 3.29Å; G17-Y236 WeakPolarHBondContact CA-OH 3.17Å
18K95.3Very high95.6Very high86 Ų8638.7 Ų38.737%0.37419%0.194SC..SBendtrans-117.3136.8175.6-166.7174.9-178.2177.90110.2V15 R16 N105 L283V15-K18 HydrophobicContact CB-CB 4.29Å; V15-K18 PolarHBondContact O-N 3.45Å; V15-K18 VanDerWaalsContact O-N 3.11Å; R16-K18 VanDerWaalsContact C-N 3.33Å; K18-N105 WeakPolarHBondContact CE-OD1 3.23Å; K18-N105 PolarHBondContact NZ-OD1 2.95Å; K18-L283 WeakPolarHBondContact O-CD1 3.49Å
19S96.4Very high95.5Very high17 Ų1743.2 Ų43.212%0.11921%0.213CC..  trans-63.6135.5171.3-177.40000110.2I21 Y236S19-I21 WeakPolarHBondContact OG-CD1 3.38Å; S19-Y236 WeakPolarHBondContact CB-O 3.39Å; S19-Y236 PolarHBondContact OG-O 3.19Å
20L97.4Very high95.5Very high14 Ų1446.6 Ų46.67%0.07323%0.228CC..  trans-94.6109.5168178.374.8000108.5P12 V14 F22 L283 V295P12-L20 HydrophobicContact CB-CD1 4.19Å; P12-L20 HydrophobicContact CB-CD2 3.66Å; P12-L20 HydrophobicContact CG-CD2 4.12Å; V14-L20 HydrophobicContact CG2-CD2 4.09Å; L20-F22 HydrophobicContact CD2-CD1 4.03Å; L20-F22 HydrophobicContact CD2-CE1 4.47Å; L20-F22 HydrophobicContact CG-CD1 4.21Å; L20-L283 PolarHBondContact N-O 3.3Å; L20-V295 HydrophobicContact CD2-CB 3.75Å; L20-V295 HydrophobicContact CD2-CG1 3.59Å; L20-V295 HydrophobicContact CD2-CG2 3.96Å
21I97Very high95.5Very high10 Ų1046.5 Ų46.55%0.05123%0.227CC..  trans-87.6120.3173.5-51.5-53.4000109.7S19 V62 K64 D106S19-I21 WeakPolarHBondContact OG-CD1 3.38Å; I21-V62 HydrophobicContact CB-CG2 4.1Å; I21-V62 HydrophobicContact CG2-CG2 3.68Å; I21-K64 VanDerWaalsContact CG2-CE 3.43Å; I21-D106 HydrophobicContact CG1-CB 4.32Å; I21-D106 WeakPolarHBondContact CG2-OD1 3.19Å
22F97.5Very high95.5Very high10 Ų1046.4 Ų46.44%0.04423%0.227CC..  trans-144.1172.8172.574.6-83.1000109.2L20 L31 I32 G284 T286 A293 V295L20-F22 HydrophobicContact CD2-CD1 4.03Å; L20-F22 HydrophobicContact CD2-CE1 4.47Å; L20-F22 HydrophobicContact CG-CD1 4.21Å; F22-L31 HydrophobicContact CD2-CD2 4.49Å; F22-L31 HydrophobicContact CE2-CD1 4.42Å; F22-L31 HydrophobicContact CE2-CD2 4.21Å; F22-I32 VanDerWaalsContact CB-O 3.3Å; F22-I32 WeakPolarHBondContact CB-O 3.31Å; F22-G284 VanDerWaalsContact CE1-C 3.47Å; F22-T286 HydrophobicContact CD2-CG2 3.74Å; F22-T286 HydrophobicContact CE2-CG2 3.35Å; F22-T286 HydrophobicContact CZ-CG2 4.06Å; F22-A293 HydrophobicContact CE2-CB 4.09Å; F22-A293 HydrophobicContact CZ-CB 4.37Å; F22-V295 HydrophobicContact CD1-CG2 4.22Å; F22-V295 HydrophobicContact CE1-CB 4.27Å; F22-V295 HydrophobicContact CE1-CG2 3.55Å; F22-V295 HydrophobicContact CE2-CG2 4.26Å; F22-V295 HydrophobicContact CZ-CG2 3.59Å
23D97Very high95.5Very high21 Ų2146.5 Ų46.511%0.11223%0.227CC..EExtended strand (participates in β ladder)trans-148.7175.2-168.8-16622.9000112.1I32 K64 Y65D23-I32 HydrophobicContact CB-CD1 3.99Å; D23-I32 HydrophobicContact CB-CG1 3.85Å; D23-I32 PolarHBondContact N-O 2.85Å; D23-I32 WeakPolarHBondContact O-CG1 3.33Å; D23-I32 PolarHBondContact O-N 2.82Å; D23-K64 HydrophobicContact CB-CD 3.57Å; D23-Y65 PolarHBondContact OD2-N 3.26Å
24A96.7Very high95.8Very high0 Ų042.2 Ų42.20%021%0.212CC..EExtended strand (participates in β ladder)trans-127.4151.617600000110.8K30 L31 T286 W287 V288A24-K30 VanDerWaalsContact CA-O 3.32Å; A24-K30 WeakPolarHBondContact CA-O 3.44Å; A24-L31 HydrophobicContact CB-CD2 4.06Å; A24-T286 HydrophobicContact CB-CG2 4.28Å; A24-W287 WeakPolarHBondContact CB-O 3.48Å; A24-V288 HydrophobicContact CB-CB 3.79Å; A24-V288 HydrophobicContact CB-CG2 4.01Å
25D95.2Very high95.8Very high13 Ų1341.8 Ų41.87%0.0721%0.209CC..  trans-62.7153.7175.980.8-54.4000111.7K27 G28 K29 K30 Y65 R242D25-K27 PolarHBondContact O-N 2.9Å; D25-K27 VanDerWaalsContact O-N 3.13Å; D25-K27 WeakPolarHBondContact OD2-CB 3.19Å; D25-K27 PolarHBondContact OD2-N 2.91Å; D25-G28 PolarHBondContact O-N 3.16Å; D25-G28 WeakPolarHBondContact OD1-CA 3.48Å; D25-G28 PolarHBondContact OD1-N 3.02Å; D25-G28 VanDerWaalsContact OD1-N 3.09Å; D25-K29 PolarHBondContact OD1-N 2.66Å; D25-K30 HydrophobicContact CB-CB 4.3Å; D25-K30 PolarHBondContact N-O 2.86Å; D25-K30 PolarHBondContact OD1-N 3.49Å; D25-Y65 VanDerWaalsContact CA-CD2 3.45Å; D25-Y65 HydrophobicContact CB-CD1 4.43Å; D25-Y65 HydrophobicContact CB-CD2 3.88Å; D25-Y65 HydrophobicContact CB-CE1 4.12Å; D25-Y65 HydrophobicContact CB-CE2 3.54Å; D25-Y65 HydrophobicContact CB-CG 4.32Å; D25-R242 PolarHBondContact O-NH1 3.48Å; D25-R242 VanDerWaalsContact O-NH1 3.09Å
26P93.5Very high95.8Very high43 Ų4337.7 Ų37.728%0.27919%0.187SC..THydrogen-bonded Turntrans-54-31176.8-31.639.5000114.7G28 S66 P67 R242P26-G28 VanDerWaalsContact C-N 3.33Å; P26-S66 WeakPolarHBondContact CG-O 3.48Å; P26-P67 WeakPolarHBondContact CG-O 3.25Å; P26-R242 VanDerWaalsContact CA-NH1 3.29Å
27K92.9Very high95.8Very high175 Ų17532.5 Ų32.576%0.76117%0.171SC*.THydrogen-bonded Turntrans-82-10.4-178.9-49.9175.2179172.70112.9D25D25-K27 PolarHBondContact O-N 2.9Å; D25-K27 VanDerWaalsContact O-N 3.13Å; D25-K27 WeakPolarHBondContact OD2-CB 3.19Å; D25-K27 PolarHBondContact OD2-N 2.91Å
28G93.4Very high95.9Very high11 Ų1131.3 Ų31.311%0.11316%0.156CC..SBendtrans73.334.9174.600000114.3D25 P26 V288 G289D25-G28 PolarHBondContact O-N 3.16Å; D25-G28 WeakPolarHBondContact OD1-CA 3.48Å; D25-G28 PolarHBondContact OD1-N 3.02Å; D25-G28 VanDerWaalsContact OD1-N 3.09Å; P26-G28 VanDerWaalsContact C-N 3.33Å; G28-V288 VanDerWaalsContact C-CG2 3.48Å; G28-V288 WeakPolarHBondContact O-CG2 3.33Å; G28-G289 VanDerWaalsContact CA-N 3.32Å
29K93.8Very high96Very high97 Ų9727.2 Ų27.242%0.42214%0.138SC..SBendtrans-117.1-29.3-178.8-63.6-167.2170.4-151.80113.8D25 I44 E45D25-K29 PolarHBondContact OD1-N 2.66Å; K29-I44 PolarHBondContact O-N 3.34Å; K29-E45 IonicContact NZ-OE2 3.78Å
30K95.7Very high96Very high72 Ų7226.4 Ų26.431%0.31313%0.133SC..EExtended strand (participates in β ladder)trans-124138.4-172.8-59.4-172.3174.3-165.80110.3A24 D25 I41 R42A24-K30 VanDerWaalsContact CA-O 3.32Å; A24-K30 WeakPolarHBondContact CA-O 3.44Å; D25-K30 HydrophobicContact CB-CB 4.3Å; D25-K30 PolarHBondContact N-O 2.86Å; D25-K30 PolarHBondContact OD1-N 3.49Å; K30-I41 HydrophobicContact CB-CG2 4.21Å; K30-I41 HydrophobicContact CD-CG2 3.64Å; K30-I41 HydrophobicContact CG-CG2 4.47Å; K30-R42 CarbonylContact C-O 3.57Å; K30-R42 VanDerWaalsContact CA-O 3.22Å; K30-R42 WeakPolarHBondContact CA-O 3.43Å
31L97.2Very high96Very high0 Ų026.1 Ų26.10%013%0.131CC..EExtended strand (participates in β ladder)trans-91.2150.6164.3-69.5179.8000109.7F22 A24 R42 I44 T286 V288 A293 I301F22-L31 HydrophobicContact CD2-CD2 4.49Å; F22-L31 HydrophobicContact CE2-CD1 4.42Å; F22-L31 HydrophobicContact CE2-CD2 4.21Å; A24-L31 HydrophobicContact CB-CD2 4.06Å; L31-R42 PolarHBondContact N-O 2.98Å; L31-R42 PolarHBondContact O-N 3.36Å; L31-I44 HydrophobicContact CB-CD1 4.32Å; L31-I44 HydrophobicContact CD1-CD1 3.33Å; L31-I44 HydrophobicContact CD1-CG1 4.11Å; L31-I44 HydrophobicContact CG-CD1 3.53Å; L31-I44 HydrophobicContact CG-CG1 3.73Å; L31-T286 HydrophobicContact CD2-CG2 3.6Å; L31-V288 HydrophobicContact CD2-CB 3.91Å; L31-V288 HydrophobicContact CD2-CG1 4.06Å; L31-V288 HydrophobicContact CD2-CG2 4.3Å; L31-A293 HydrophobicContact CD1-CB 3.49Å; L31-A293 VanDerWaalsContact CD1-CB 3.49Å; L31-A293 HydrophobicContact CD2-CB 3.95Å; L31-A293 HydrophobicContact CG-CB 4.34Å; L31-I301 HydrophobicContact CD1-CG2 3.98Å
32I97.7Very high96Very high0 Ų025.8 Ų25.80%013%0.129CC..EExtended strand (participates in β ladder)trans-124.7135.6165.149.5164000110.7F22 D23 V40 I41 A63 Y65 I72F22-I32 VanDerWaalsContact CB-O 3.3Å; F22-I32 WeakPolarHBondContact CB-O 3.31Å; D23-I32 HydrophobicContact CB-CD1 3.99Å; D23-I32 HydrophobicContact CB-CG1 3.85Å; D23-I32 PolarHBondContact N-O 2.85Å; D23-I32 WeakPolarHBondContact O-CG1 3.33Å; D23-I32 PolarHBondContact O-N 2.82Å; I32-V40 VanDerWaalsContact CA-O 3.24Å; I32-V40 WeakPolarHBondContact CA-O 3.4Å; I32-I41 HydrophobicContact CG2-CB 4.22Å; I32-I41 HydrophobicContact CG2-CG1 3.75Å; I32-I41 HydrophobicContact CG2-CG2 4.34Å; I32-A63 HydrophobicContact CD1-CB 4.39Å; I32-A63 WeakPolarHBondContact CD1-O 3.3Å; I32-Y65 HydrophobicContact CB-CD2 4.49Å; I32-Y65 HydrophobicContact CB-CE2 4.12Å; I32-Y65 HydrophobicContact CD1-CD2 3.34Å; I32-Y65 HydrophobicContact CD1-CE2 3.79Å; I32-Y65 HydrophobicContact CD1-CG 4.14Å; I32-Y65 HydrophobicContact CG1-CD2 3.68Å; I32-Y65 HydrophobicContact CG1-CE2 3.78Å; I32-Y65 HydrophobicContact CG2-CD2 4.07Å; I32-Y65 HydrophobicContact CG2-CE2 3.29Å; I32-I72 HydrophobicContact CD1-CG1 4.42Å; I32-I72 HydrophobicContact CD1-CG2 4.48Å; I32-I72 HydrophobicContact CG2-CD1 4Å
33Y97.9Very high95.8Very high2 Ų225.7 Ų25.71%0.00813%0.13CC..EExtended strand (participates in β ladder)trans-151170.9177.861.1-95.8000110.3P10 P12 V39 V40 R42 I301P10-Y33 VanDerWaalsContact O-CE2 3.3Å; P10-Y33 WeakPolarHBondContact O-CE2 3.49Å; P10-Y33 PolarHBondContact O-OH 3.32Å; P12-Y33 HydrophobicContact CB-CD2 4.11Å; P12-Y33 HydrophobicContact CG-CD1 4.47Å; P12-Y33 HydrophobicContact CG-CD2 3.54Å; P12-Y33 HydrophobicContact CG-CE2 3.9Å; P12-Y33 HydrophobicContact CG-CG 3.84Å; Y33-V39 WeakPolarHBondContact O-CA 2.89Å; Y33-V40 HydrophobicContact CD1-CB 4.33Å; Y33-V40 HydrophobicContact CD1-CG1 4.48Å; Y33-V40 HydrophobicContact CD2-CB 3.98Å; Y33-V40 HydrophobicContact CD2-CG2 4.18Å; Y33-V40 HydrophobicContact CE1-CB 4.01Å; Y33-V40 HydrophobicContact CE1-CG1 3.75Å; Y33-V40 HydrophobicContact CE2-CB 3.63Å; Y33-V40 HydrophobicContact CE2-CG1 4Å; Y33-V40 HydrophobicContact CE2-CG2 3.64Å; Y33-V40 HydrophobicContact CG-CB 4.34Å; Y33-V40 VanDerWaalsContact CZ-CG1 3.49Å; Y33-V40 PolarHBondContact N-O 3.12Å; Y33-V40 VanDerWaalsContact N-O 3.16Å; Y33-V40 PolarHBondContact O-N 2.54Å; Y33-R42 HydrophobicContact CE1-CB 3.98Å; Y33-I301 HydrophobicContact CD1-CD1 4.26Å; Y33-I301 HydrophobicContact CE1-CD1 3.78Å
34V97.6Very high95.5Very high9 Ų925 Ų256%0.05513%0.126CC..EExtended strand (participates in β ladder)trans-113149.8-175.6-59.60000111.7S38 V39 V60 A63V34-S38 WeakPolarHBondContact CA-O 3.15Å; V34-V39 HydrophobicContact CG1-CG2 4.37Å; V34-V60 HydrophobicContact CB-CB 4.16Å; V34-V60 HydrophobicContact CB-CG1 4.25Å; V34-V60 HydrophobicContact CG1-CB 4.05Å; V34-V60 HydrophobicContact CG1-CG1 3.58Å; V34-V60 WeakPolarHBondContact CG2-O 3.23Å; V34-A63 HydrophobicContact CG1-CB 4.05Å
35T95.8Very high95.2Very high7 Ų730.7 Ų30.74%0.04315%0.153CC..EExtended strand (participates in β ladder)trans-156.2119.1177.9-173.60000110.3P10 L11 N37 S38 V40 M52P10-T35 HydrophobicContact CG-CG2 3.4Å; P10-T35 WeakPolarHBondContact CG-OG1 3.25Å; L11-T35 PolarHBondContact O-OG1 3.18Å; T35-N37 PolarHBondContact O-N 2.8Å; T35-N37 VanDerWaalsContact O-N 3.14Å; T35-S38 PolarHBondContact N-O 2.89Å; T35-S38 PolarHBondContact O-N 3.42Å; T35-V40 HydrophobicContact CG2-CG2 3.63Å; T35-M52 HydrophobicContact CG2-CE 4.45Å
36G93.7Very high95Very high9 Ų933.9 Ų33.99%0.09317%0.17CC..THydrogen-bonded Turntrans52.6-123.5-171.900000110.8S38 A59 V60G36-S38 VanDerWaalsContact C-N 3.33Å; G36-A59 CarbonylContact O-C 3.54Å; G36-A59 VanDerWaalsContact O-CA 3.23Å; G36-A59 WeakPolarHBondContact O-CA 3.4Å; G36-V60 PolarHBondContact O-N 3.1Å
37N95.5Very high94.8Very high49 Ų4932.9 Ų32.926%0.26216%0.163SC..THydrogen-bonded Turntrans-92.612.2-179.4-64.913.2000113.5T35 H56 S57 V58 A59T35-N37 PolarHBondContact O-N 2.8Å; T35-N37 VanDerWaalsContact O-N 3.14Å; N37-H56 WeakPolarHBondContact CB-O 3.45Å; N37-S57 PolarHBondContact ND2-O 3.48Å; N37-V58 PolarHBondContact OD1-O 2.85Å; N37-A59 WeakPolarHBondContact OD1-CA 3.21Å; N37-A59 PolarHBondContact OD1-N 3.16Å; N37-A59 VanDerWaalsContact OD1-N 3.16Å
38S96.6Very high94.7Very high13 Ų1325 Ų259%0.09113%0.131CC..EExtended strand (participates in β ladder)trans-122.6154.3-170.9-54.80000112.7V34 T35 G36 Y53 T54V34-S38 WeakPolarHBondContact CA-O 3.15Å; T35-S38 PolarHBondContact N-O 2.89Å; T35-S38 PolarHBondContact O-N 3.42Å; G36-S38 VanDerWaalsContact C-N 3.33Å; S38-Y53 CarbonylContact C-O 3.51Å; S38-Y53 WeakPolarHBondContact CA-O 3.45Å; S38-Y53 WeakPolarHBondContact CB-O 3.45Å; S38-T54 WeakPolarHBondContact OG-CG2 3.2Å
39V97.7Very high94.6Very high0 Ų028.1 Ų28.10%015%0.145CC..EExtended strand (participates in β ladder)trans-106.4131.7165.5-175.40000107.7Y33 V34 M52 Y53 V60 A63 W84Y33-V39 WeakPolarHBondContact O-CA 2.89Å; V34-V39 HydrophobicContact CG1-CG2 4.37Å; V39-M52 CarbonylContact O-C 3.57Å; V39-M52 WeakPolarHBondContact O-CA 3.25Å; V39-Y53 HydrophobicContact CG2-CD1 4.24Å; V39-Y53 PolarHBondContact N-O 3.23Å; V39-Y53 PolarHBondContact O-N 2.84Å; V39-V60 HydrophobicContact CG2-CG1 4.07Å; V39-A63 HydrophobicContact CB-CB 4.4Å; V39-A63 HydrophobicContact CG1-CB 3.51Å; V39-A63 HydrophobicContact CG2-CB 3.93Å; V39-W84 HydrophobicContact CB-CZ2 4.08Å; V39-W84 HydrophobicContact CG1-CH2 4.43Å; V39-W84 HydrophobicContact CG1-CZ2 4.06Å; V39-W84 HydrophobicContact CG2-CZ2 4.29Å
40V97.3Very high94.7Very high0 Ų024.1 Ų24.10%013%0.128CC..EExtended strand (participates in β ladder)trans-102.4132.3176.71780000108.8P9 I32 Y33 T35 R42 M52P9-V40 HydrophobicContact CB-CB 4.31Å; P9-V40 HydrophobicContact CB-CG1 3.54Å; P9-V40 HydrophobicContact CB-CG2 3.74Å; P9-V40 HydrophobicContact CG-CG1 3.49Å; P9-V40 VanDerWaalsContact CG-CG1 3.49Å; I32-V40 VanDerWaalsContact CA-O 3.24Å; I32-V40 WeakPolarHBondContact CA-O 3.4Å; Y33-V40 HydrophobicContact CD1-CB 4.33Å; Y33-V40 HydrophobicContact CD1-CG1 4.48Å; Y33-V40 HydrophobicContact CD2-CB 3.98Å; Y33-V40 HydrophobicContact CD2-CG2 4.18Å; Y33-V40 HydrophobicContact CE1-CB 4.01Å; Y33-V40 HydrophobicContact CE1-CG1 3.75Å; Y33-V40 HydrophobicContact CE2-CB 3.63Å; Y33-V40 HydrophobicContact CE2-CG1 4Å; Y33-V40 HydrophobicContact CE2-CG2 3.64Å; Y33-V40 HydrophobicContact CG-CB 4.34Å; Y33-V40 VanDerWaalsContact CZ-CG1 3.49Å; Y33-V40 PolarHBondContact N-O 3.12Å; Y33-V40 VanDerWaalsContact N-O 3.16Å; Y33-V40 PolarHBondContact O-N 2.54Å; T35-V40 HydrophobicContact CG2-CG2 3.63Å; V40-R42 HydrophobicContact CG1-CB 4.19Å; V40-M52 HydrophobicContact CG2-CE 4.15Å; V40-M52 HydrophobicContact CG2-CG 4.22Å
41I96.7Very high94.6Very high8 Ų822.8 Ų22.84%0.04112%0.124CC..EExtended strand (participates in β ladder)trans-107.2112.7166.7-57.6164.2000107.2K30 I32 N50 D51 I72 W84K30-I41 HydrophobicContact CB-CG2 4.21Å; K30-I41 HydrophobicContact CD-CG2 3.64Å; K30-I41 HydrophobicContact CG-CG2 4.47Å; I32-I41 HydrophobicContact CG2-CB 4.22Å; I32-I41 HydrophobicContact CG2-CG1 3.75Å; I32-I41 HydrophobicContact CG2-CG2 4.34Å; I41-N50 WeakPolarHBondContact O-CA 3.49Å; I41-D51 HydrophobicContact CB-CB 4.26Å; I41-D51 HydrophobicContact CD1-CB 4.49Å; I41-D51 PolarHBondContact N-O 3.27Å; I41-D51 PolarHBondContact O-N 2.79Å; I41-I72 HydrophobicContact CD1-CD1 3.95Å; I41-I72 HydrophobicContact CG1-CD1 4.04Å; I41-W84 HydrophobicContact CD1-CH2 3.89Å; I41-W84 HydrophobicContact CD1-CZ3 3.97Å; I41-W84 HydrophobicContact CG1-CH2 4.37Å
42R95.8Very high94.5Very high3 Ų323.4 Ų23.41%0.01113%0.127CC..EExtended strand (participates in β ladder)trans-117.8123.2-172.4177.4149.9-151.4157.83.9111.7K30 L31 Y33 V40 N50K30-R42 CarbonylContact C-O 3.57Å; K30-R42 VanDerWaalsContact CA-O 3.22Å; K30-R42 WeakPolarHBondContact CA-O 3.43Å; L31-R42 PolarHBondContact N-O 2.98Å; L31-R42 PolarHBondContact O-N 3.36Å; Y33-R42 HydrophobicContact CE1-CB 3.98Å; V40-R42 HydrophobicContact CG1-CB 4.19Å; R42-N50 VanDerWaalsContact CG-OD1 3.29Å; R42-N50 WeakPolarHBondContact CG-OD1 3.48Å
43S94.1Very high94.5Very high7 Ų723.6 Ų23.65%0.04913%0.128CC..EExtended strand (participates in β ladder)trans-72.9132.9171.8179.90000111.1E45 N46 D49S43-E45 PolarHBondContact OG-N 3.42Å; S43-N46 VanDerWaalsContact CB-O 3.28Å; S43-N46 WeakPolarHBondContact CB-O 3.44Å; S43-N46 PolarHBondContact OG-N 2.91Å; S43-N46 VanDerWaalsContact OG-N 3.07Å; S43-D49 WeakPolarHBondContact CB-O 3.38Å; S43-D49 PolarHBondContact N-O 3.32Å
44I91.2Very high94.4Very high8 Ų824.5 Ų24.54%0.04113%0.134CC..SBendtrans-90.2-21.8175.8-60.4-64000111.2K29 L31 V288 K291 V303 F318K29-I44 PolarHBondContact O-N 3.34Å; L31-I44 HydrophobicContact CB-CD1 4.32Å; L31-I44 HydrophobicContact CD1-CD1 3.33Å; L31-I44 HydrophobicContact CD1-CG1 4.11Å; L31-I44 HydrophobicContact CG-CD1 3.53Å; L31-I44 HydrophobicContact CG-CG1 3.73Å; I44-V288 HydrophobicContact CG1-CG1 4.33Å; I44-V288 HydrophobicContact CG1-CG2 4.21Å; I44-K291 HydrophobicContact CG2-CD 4.05Å; I44-V303 HydrophobicContact CD1-CG2 4.29Å; I44-V303 HydrophobicContact CG2-CG1 4.04Å; I44-F318 HydrophobicContact CG2-CZ 3.96Å
45E90Very high94.3Very high118 Ų11829.6 Ų29.655%0.55116%0.157SC*.SBendtrans-81.9-35.9175.9-63.1-178.216200111.4K29 S43K29-E45 IonicContact NZ-OE2 3.78Å; S43-E45 PolarHBondContact OG-N 3.42Å
46N91.9Very high94.3Very high81 Ų8129.3 Ų29.343%0.43316%0.155SC..  trans-133.496178.6-179.36.5000110.7S43 A48 D49S43-N46 VanDerWaalsContact CB-O 3.28Å; S43-N46 WeakPolarHBondContact CB-O 3.44Å; S43-N46 PolarHBondContact OG-N 2.91Å; S43-N46 VanDerWaalsContact OG-N 3.07Å; N46-A48 PolarHBondContact O-N 2.86Å; N46-A48 PolarHBondContact OD1-N 3.03Å; N46-D49 HydrophobicContact CB-CB 4.09Å; N46-D49 PolarHBondContact O-N 2.99Å
47P88.1Confident94.4Very high22 Ų2232.2 Ų32.214%0.14317%0.174CC..THydrogen-bonded Turntrans-62-11.6-177.2-24.434.6000115.9N50 T355 L357P47-N50 PolarHBondContact O-ND2 3.31Å; P47-T355 CarbonylContact C-O 3.48Å; P47-L357 HydrophobicContact CB-CD2 3.69Å; P47-L357 HydrophobicContact CB-CG 4.18Å; P47-L357 HydrophobicContact CG-CD2 3.99Å; P47-L357 HydrophobicContact CG-CG 4.43Å
48A90.4Very high94.4Very high9 Ų931.6 Ų31.67%0.07417%0.172CC..THydrogen-bonded Turntrans-86.4-17.4173.800000113.4K6 N46 N50 T355K6-A48 HydrophobicContact CD-CB 4.25Å; N46-A48 PolarHBondContact O-N 2.86Å; N46-A48 PolarHBondContact OD1-N 3.03Å; A48-N50 PolarHBondContact O-N 3.24Å; A48-T355 PolarHBondContact N-O 3.04Å
49D92.6Very high94.4Very high77 Ų7732.4 Ų32.441%0.41218%0.179SC..  trans-92.792.8178.4176.427.5000109.5S43 N46S43-D49 WeakPolarHBondContact CB-O 3.38Å; S43-D49 PolarHBondContact N-O 3.32Å; N46-D49 HydrophobicContact CB-CB 4.09Å; N46-D49 PolarHBondContact O-N 2.99Å
50N95.1Very high94.4Very high13 Ų1332.7 Ų32.77%0.0718%0.181CC..EExtended strand (participates in β ladder)trans-133.5154.4-179.3-48.6-72.2000110.5I7 P9 I41 R42 P47 A48I7-N50 WeakPolarHBondContact O-CB 3.39Å; I7-N50 PolarHBondContact O-ND2 2.84Å; P9-N50 HydrophobicContact CG-CB 4.02Å; I41-N50 WeakPolarHBondContact O-CA 3.49Å; R42-N50 VanDerWaalsContact CG-OD1 3.29Å; R42-N50 WeakPolarHBondContact CG-OD1 3.48Å; P47-N50 PolarHBondContact O-ND2 3.31Å; A48-N50 PolarHBondContact O-N 3.24Å
51D94.5Very high94.5Very high44 Ų4434.1 Ų34.124%0.23519%0.189CC..EExtended strand (participates in β ladder)trans-136.3157.6177.5-163.1-4000110.1I41 H91I41-D51 HydrophobicContact CB-CB 4.26Å; I41-D51 HydrophobicContact CD1-CB 4.49Å; I41-D51 PolarHBondContact N-O 3.27Å; I41-D51 PolarHBondContact O-N 2.79Å; D51-H91 IonicContact OD1-CE1 3.9Å; D51-H91 IonicContact OD1-NE2 3.91Å; D51-H91 PolarHBondContact OD1-NE2 3.12Å; D51-H91 VanDerWaalsContact OD1-NE2 3.14Å; D51-H91 IonicContact OD2-CE1 3.5Å; D51-H91 PolarHBondContact OD2-CE1 2.9Å; D51-H91 IonicContact OD2-NE2 4Å; D51-H91 PolarHBondContact OD2-NE2 2.94Å
52M95.1Very high94.6Very high13 Ų1333.8 Ų33.86%0.06419%0.187CC..EExtended strand (participates in β ladder)trans-141.1126.7-176.8-69.4-172.766.800111.9I7 P9 T35 V39 V40 T54I7-M52 HydrophobicContact CG2-CG 4.07Å; I7-M52 HydrophobicContact CG2-SD 3.69Å; P9-M52 HydrophobicContact CB-CG 4.17Å; P9-M52 HydrophobicContact CB-SD 3.76Å; T35-M52 HydrophobicContact CG2-CE 4.45Å; V39-M52 CarbonylContact O-C 3.57Å; V39-M52 WeakPolarHBondContact O-CA 3.25Å; V40-M52 HydrophobicContact CG2-CE 4.15Å; V40-M52 HydrophobicContact CG2-CG 4.22Å; M52-T54 HydrophobicContact CB-CG2 4.25Å
53Y96.4Very high94.7Very high3 Ų333.6 Ų33.61%0.01219%0.186CC..EExtended strand (participates in β ladder)trans-97.5120.9170175.7-100.4000110.4S38 V39 Q55 H56 R82 W84 H91S38-Y53 CarbonylContact C-O 3.51Å; S38-Y53 WeakPolarHBondContact CA-O 3.45Å; S38-Y53 WeakPolarHBondContact CB-O 3.45Å; V39-Y53 HydrophobicContact CG2-CD1 4.24Å; V39-Y53 PolarHBondContact N-O 3.23Å; V39-Y53 PolarHBondContact O-N 2.84Å; Y53-Q55 HydrophobicContact CD2-CG 4.1Å; Y53-Q55 HydrophobicContact CE1-CB 4.01Å; Y53-Q55 HydrophobicContact CE2-CB 3.78Å; Y53-Q55 HydrophobicContact CE2-CG 3.52Å; Y53-H56 AromaticContact CE1-CD2 3.77Å; Y53-R82 PolarHBondContact OH-NE 3.45Å; Y53-R82 PolarHBondContact OH-NH2 3.46Å; Y53-R82 VanDerWaalsContact OH-NH2 3.11Å; Y53-W84 HydrophobicContact CD1-CD2 4.36Å; Y53-W84 AromaticContact CD1-CE2 3.75Å; Y53-W84 AromaticContact CD1-CZ2 3.9Å; Y53-W84 HydrophobicContact CD1-CZ2 3.9Å; Y53-W84 AromaticContact CD1-NE1 3.77Å; Y53-W84 AromaticContact CD2-CD2 3.95Å; Y53-W84 HydrophobicContact CD2-CD2 3.95Å; Y53-W84 HydrophobicContact CD2-CE3 4.11Å; Y53-W84 HydrophobicContact CD2-CG 4.31Å; Y53-W84 HydrophobicContact CD2-CZ2 4.49Å; Y53-W84 HydrophobicContact CD2-CZ3 4.47Å; Y53-W84 AromaticContact CE1-CD1 3.81Å; Y53-W84 HydrophobicContact CE1-CD2 4.43Å; Y53-W84 AromaticContact CE1-CE2 3.99Å; Y53-W84 HydrophobicContact CE1-CG 4.32Å; Y53-W84 AromaticContact CE1-NE1 3.57Å; Y53-W84 HydrophobicContact CE2-CB 4.24Å; Y53-W84 HydrophobicContact CE2-CD2 4.03Å; Y53-W84 AromaticContact CE2-CG 3.89Å; Y53-W84 HydrophobicContact CE2-CG 3.89Å; Y53-W84 HydrophobicContact CG-CD2 4.07Å; Y53-W84 AromaticContact CG-CE2 3.79Å; Y53-W84 HydrophobicContact CG-CE3 4.34Å; Y53-W84 HydrophobicContact CG-CH2 4.12Å; Y53-W84 AromaticContact CG-CZ2 3.81Å; Y53-W84 HydrophobicContact CG-CZ2 3.81Å; Y53-W84 HydrophobicContact CG-CZ3 4.38Å; Y53-W84 AromaticContact CZ-CD1 3.64Å; Y53-W84 AromaticContact CZ-CG 3.85Å; Y53-W84 AromaticContact CZ-NE1 3.88Å; Y53-H91 HydrophobicContact CD2-CB 3.52Å; Y53-H91 HydrophobicContact CE2-CB 3.98Å
54T95Very high94.9Very high21 Ų2134.3 Ų34.313%0.12919%0.188CC..  trans-123.324.5-167.666.70000113.8S38 M52 P591S38-T54 WeakPolarHBondContact OG-CG2 3.2Å; M52-T54 HydrophobicContact CB-CG2 4.25Å; T54-P591 HydrophobicContact CG2-CG 4.41Å; T54-P591 WeakPolarHBondContact OG1-CB 3.41Å; T54-P591 WeakPolarHBondContact OG1-CG 3.48Å
55Q95.7Very high95.2Very high116 Ų11634.8 Ų34.854%0.54219%0.19SC..  trans-91.5-0.2-171.2-59.7-66.8-36.100114.6Y53Y53-Q55 HydrophobicContact CD2-CG 4.1Å; Y53-Q55 HydrophobicContact CE1-CB 4.01Å; Y53-Q55 HydrophobicContact CE2-CB 3.78Å; Y53-Q55 HydrophobicContact CE2-CG 3.52Å
56H97Very high95.5Very high2 Ų229.2 Ų29.21%0.00916%0.164CC..  trans-78.6137172.8-77.1-94.5000110.6N37 Y53 V60 S74 D76N37-H56 WeakPolarHBondContact CB-O 3.45Å; Y53-H56 AromaticContact CE1-CD2 3.77Å; H56-V60 HydrophobicContact CB-CG2 3.56Å; H56-V60 VanDerWaalsContact CD2-CG2 3.45Å; H56-V60 WeakPolarHBondContact CD2-CG2 3.22Å; H56-V60 VanDerWaalsContact CG-CG2 3.47Å; H56-S74 WeakPolarHBondContact NE2-CB 3.32Å; H56-S74 PolarHBondContact NE2-OG 3.28Å; H56-D76 IonicContact CE1-OD2 2.79Å; H56-D76 IonicContact CG-OD2 3.41Å; H56-D76 IonicContact ND1-OD2 3.33Å; H56-D76 PolarHBondContact ND1-OD2 2.86Å
57S95.4Very high95.7Very high69 Ų6928 Ų2848%0.48316%0.161SC..SBendtrans-80.9-17.5177.958.60000113.4N37N37-S57 PolarHBondContact ND2-O 3.48Å
58V96.4Very high96.1Very high36 Ų3629.1 Ų29.122%0.21817%0.169CC..SBendtrans-134.2171.9179.9-62.50000110.3N37 V60 D76 N77 N78N37-V58 PolarHBondContact OD1-O 2.85Å; V58-V60 PolarHBondContact O-N 3.45Å; V58-D76 HydrophobicContact CG2-CB 3.91Å; V58-N77 HydrophobicContact CG2-CB 4.41Å; V58-N78 HydrophobicContact CG2-CB 4.1Å
59A96.5Very high96.3Very high30 Ų3029.5 Ų29.525%0.24817%0.174CC..  trans-60.5131.9-173.300000112.7G36 N37 D76 N77G36-A59 CarbonylContact O-C 3.54Å; G36-A59 VanDerWaalsContact O-CA 3.23Å; G36-A59 WeakPolarHBondContact O-CA 3.4Å; N37-A59 WeakPolarHBondContact OD1-CA 3.21Å; N37-A59 PolarHBondContact OD1-N 3.16Å; N37-A59 VanDerWaalsContact OD1-N 3.16Å; A59-D76 WeakPolarHBondContact O-CA 3.19Å; A59-D76 VanDerWaalsContact O-CB 3.31Å; A59-D76 WeakPolarHBondContact O-CB 3.46Å; A59-N77 PolarHBondContact O-N 3.42Å
60V98Very high96.5Very high7 Ų731.2 Ų31.24%0.04218%0.178CC..EExtended strand (participates in β ladder)trans-87.3135.1177.8-167.20000108.7V34 G36 V39 H56 V58 A75V34-V60 HydrophobicContact CB-CB 4.16Å; V34-V60 HydrophobicContact CB-CG1 4.25Å; V34-V60 HydrophobicContact CG1-CB 4.05Å; V34-V60 HydrophobicContact CG1-CG1 3.58Å; V34-V60 WeakPolarHBondContact CG2-O 3.23Å; G36-V60 PolarHBondContact O-N 3.1Å; V39-V60 HydrophobicContact CG2-CG1 4.07Å; H56-V60 HydrophobicContact CB-CG2 3.56Å; H56-V60 VanDerWaalsContact CD2-CG2 3.45Å; H56-V60 WeakPolarHBondContact CD2-CG2 3.22Å; H56-V60 VanDerWaalsContact CG-CG2 3.47Å; V58-V60 PolarHBondContact O-N 3.45Å; V60-A75 VanDerWaalsContact CG1-O 3.26Å; V60-A75 WeakPolarHBondContact CG1-O 3.34Å
61N97.9Very high96.6Very high30 Ų3034.2 Ų34.216%0.1619%0.188CC..EExtended strand (participates in β ladder)trans-106-29.4-176.5-71.8-37.7000113.3A75 N77 I104N61-A75 PolarHBondContact N-O 3Å; N61-N77 PolarHBondContact ND2-OD1 3.17Å; N61-N77 PolarHBondContact OD1-OD1 3.12Å; N61-N77 VanDerWaalsContact OD1-OD1 3.11Å; N61-I104 WeakPolarHBondContact CB-O 3.39Å; N61-I104 PolarHBondContact ND2-O 3Å
62V98.4Very high96.8Very high0 Ų032.1 Ų32.10%018%0.177CC..EExtended strand (participates in β ladder)trans-151.4146.1-177.360.20000110.6I21 K64 S74 A75 I104 L107I21-V62 HydrophobicContact CB-CG2 4.1Å; I21-V62 HydrophobicContact CG2-CG2 3.68Å; V62-K64 HydrophobicContact CG2-CD 4.46Å; V62-K64 HydrophobicContact CG2-CG 4.24Å; V62-S74 CarbonylContact O-C 3.54Å; V62-S74 VanDerWaalsContact O-CA 3.3Å; V62-S74 WeakPolarHBondContact O-CA 3.27Å; V62-A75 HydrophobicContact CG1-CB 3.95Å; V62-A75 PolarHBondContact N-O 2.98Å; V62-A75 PolarHBondContact O-N 3.05Å; V62-I104 HydrophobicContact CG1-CG2 4.12Å; V62-L107 HydrophobicContact CG1-CD2 3.74Å; V62-L107 HydrophobicContact CG1-CG 3.98Å; V62-L107 HydrophobicContact CG2-CG 4.17Å
63A98.5Very high96.9Very high0 Ų031.5 Ų31.50%017%0.174CC..EExtended strand (participates in β ladder)trans-139.9138.3166.300000109.7I32 V34 V39 I72 A73I32-A63 HydrophobicContact CD1-CB 4.39Å; I32-A63 WeakPolarHBondContact CD1-O 3.3Å; V34-A63 HydrophobicContact CG1-CB 4.05Å; V39-A63 HydrophobicContact CB-CB 4.4Å; V39-A63 HydrophobicContact CG1-CB 3.51Å; V39-A63 HydrophobicContact CG2-CB 3.93Å; A63-I72 HydrophobicContact CB-CG2 4.1Å; A63-A73 CarbonylContact C-O 3.48Å; A63-A73 VanDerWaalsContact CA-O 3.23Å; A63-A73 WeakPolarHBondContact CA-O 3.32Å
64K98.3Very high97Very high21 Ų2131.3 Ų31.39%0.09117%0.174CC..EExtended strand (participates in β ladder)trans-135.6141.5177.1-56.9-67.8-162.5162.20111.3I21 D23 V62 I72 A73 D106 L107 W109I21-K64 VanDerWaalsContact CG2-CE 3.43Å; D23-K64 HydrophobicContact CB-CD 3.57Å; V62-K64 HydrophobicContact CG2-CD 4.46Å; V62-K64 HydrophobicContact CG2-CG 4.24Å; K64-I72 WeakPolarHBondContact O-CA 3.45Å; K64-A73 PolarHBondContact N-O 2.98Å; K64-A73 PolarHBondContact O-N 3.32Å; K64-D106 WeakPolarHBondContact CE-OD1 3.49Å; K64-L107 HydrophobicContact CB-CD1 3.52Å; K64-L107 HydrophobicContact CG-CD1 3.38Å; K64-L107 HydrophobicContact CG-CG 4.01Å; K64-L107 WeakPolarHBondContact CG-O 3.22Å; K64-W109 PolarHBondContact O-NE1 2.85Å
65Y97.5Very high97.2Very high19 Ų1930.3 Ų30.38%0.07517%0.168CC..EExtended strand (participates in β ladder)trans-70.6142.1169.3-86.8-85.2000109.8D23 D25 I32 I72 T86 W109D23-Y65 PolarHBondContact OD2-N 3.26Å; D25-Y65 VanDerWaalsContact CA-CD2 3.45Å; D25-Y65 HydrophobicContact CB-CD1 4.43Å; D25-Y65 HydrophobicContact CB-CD2 3.88Å; D25-Y65 HydrophobicContact CB-CE1 4.12Å; D25-Y65 HydrophobicContact CB-CE2 3.54Å; D25-Y65 HydrophobicContact CB-CG 4.32Å; I32-Y65 HydrophobicContact CB-CD2 4.49Å; I32-Y65 HydrophobicContact CB-CE2 4.12Å; I32-Y65 HydrophobicContact CD1-CD2 3.34Å; I32-Y65 HydrophobicContact CD1-CE2 3.79Å; I32-Y65 HydrophobicContact CD1-CG 4.14Å; I32-Y65 HydrophobicContact CG1-CD2 3.68Å; I32-Y65 HydrophobicContact CG1-CE2 3.78Å; I32-Y65 HydrophobicContact CG2-CD2 4.07Å; I32-Y65 HydrophobicContact CG2-CE2 3.29Å; Y65-I72 HydrophobicContact CD1-CD1 4.18Å; Y65-I72 HydrophobicContact CD1-CG1 3.64Å; Y65-I72 HydrophobicContact CD2-CG1 4.29Å; Y65-I72 HydrophobicContact CE1-CD1 3.72Å; Y65-I72 HydrophobicContact CE1-CG1 3.7Å; Y65-I72 HydrophobicContact CE2-CD1 4.09Å; Y65-I72 HydrophobicContact CE2-CG1 4.33Å; Y65-I72 HydrophobicContact CG-CG1 3.95Å; Y65-T86 HydrophobicContact CD1-CG2 4.3Å; Y65-T86 HydrophobicContact CE1-CG2 3.78Å; Y65-W109 PolarHBondContact O-NE1 3.15Å
66S97.5Very high97.3Very high0 Ų024.9 Ų24.90%014%0.142CC..  trans-60.6147.1159.960.90000110P26 S68 G69 Y71 N113P26-S66 WeakPolarHBondContact CG-O 3.48Å; S66-S68 PolarHBondContact O-N 2.77Å; S66-S68 VanDerWaalsContact O-N 3.12Å; S66-S68 PolarHBondContact OG-OG 3.1Å; S66-G69 WeakPolarHBondContact O-CA 3.42Å; S66-G69 PolarHBondContact O-N 3.17Å; S66-G69 PolarHBondContact OG-N 3.02Å; S66-Y71 WeakPolarHBondContact CB-O 3.37Å; S66-Y71 PolarHBondContact N-O 3.01Å; S66-Y71 PolarHBondContact OG-N 3.45Å; S66-Y71 VanDerWaalsContact OG-N 3.11Å; S66-Y71 PolarHBondContact OG-O 2.96Å; S66-N113 WeakPolarHBondContact CB-OD1 3.3Å
67P96.2Very high97.4Very high56 Ų5627.9 Ų27.936%0.36416%0.158SC..THydrogen-bonded Turntrans-52.3-32.4175-3134.9000114.4P26 G69 W109 T110 N113P26-P67 WeakPolarHBondContact CG-O 3.25Å; P67-G69 VanDerWaalsContact C-N 3.29Å; P67-G69 PolarHBondContact O-N 2.86Å; P67-W109 HydrophobicContact CG-CB 4.07Å; P67-T110 WeakPolarHBondContact CG-O 3.3Å; P67-N113 WeakPolarHBondContact CD-OD1 3.29Å
68S95.8Very high97.4Very high46 Ų4628.3 Ų28.332%0.32216%0.155SC..THydrogen-bonded Turntrans-69.4-23.6174.869.80000114.2S66 F70 N113S66-S68 PolarHBondContact O-N 2.77Å; S66-S68 VanDerWaalsContact O-N 3.12Å; S66-S68 PolarHBondContact OG-OG 3.1Å; S68-F70 VanDerWaalsContact C-N 3.28Å; S68-F70 PolarHBondContact O-N 3.28Å; S68-F70 PolarHBondContact OG-N 2.9Å; S68-N113 PolarHBondContact N-OD1 2.67Å; S68-N113 PolarHBondContact OG-OD1 3.11Å
69G95.1Very high97.5Very high17 Ų1726.6 Ų26.618%0.17515%0.145CC..SBendtrans82.2-4.9-177.500000115S66 P67 T86S66-G69 WeakPolarHBondContact O-CA 3.42Å; S66-G69 PolarHBondContact O-N 3.17Å; S66-G69 PolarHBondContact OG-N 3.02Å; P67-G69 VanDerWaalsContact C-N 3.29Å; P67-G69 PolarHBondContact O-N 2.86Å; G69-T86 PolarHBondContact O-OG1 2.82Å
70F95.7Very high97.6Very high112 Ų11227.9 Ų27.949%0.49115%0.145SC..SBendtrans-84-16-177.4-60.5-58.4000114.3S68 D85 T86 I87S68-F70 VanDerWaalsContact C-N 3.28Å; S68-F70 PolarHBondContact O-N 3.28Å; S68-F70 PolarHBondContact OG-N 2.9Å; F70-D85 WeakPolarHBondContact O-CA 3.42Å; F70-T86 VanDerWaalsContact C-OG1 3.26Å; F70-T86 WeakPolarHBondContact CA-OG1 3.26Å; F70-T86 PolarHBondContact O-N 2.87Å; F70-T86 PolarHBondContact O-OG1 3.42Å; F70-I87 HydrophobicContact CD1-CD1 3.91Å; F70-I87 HydrophobicContact CD1-CG1 4.25Å
71Y97.5Very high97.6Very high76 Ų7627.5 Ų27.530%0.29814%0.143SC..EExtended strand (participates in β ladder)trans-132.7150.7180-55.6-74.5000111.5S66 I83 W84 D85 K94S66-Y71 WeakPolarHBondContact CB-O 3.37Å; S66-Y71 PolarHBondContact N-O 3.01Å; S66-Y71 PolarHBondContact OG-N 3.45Å; S66-Y71 VanDerWaalsContact OG-N 3.11Å; S66-Y71 PolarHBondContact OG-O 2.96Å; Y71-I83 HydrophobicContact CD1-CG2 4.47Å; Y71-I83 HydrophobicContact CG-CG2 4.46Å; Y71-W84 VanDerWaalsContact CA-O 3.25Å; Y71-W84 WeakPolarHBondContact CA-O 3.47Å; Y71-D85 HydrophobicContact CD1-CB 4.38Å; Y71-D85 HydrophobicContact CE1-CB 4.33Å; Y71-K94 HydrophobicContact CD1-CD 4.46Å; Y71-K94 HydrophobicContact CE1-CD 3.77Å
72I98.4Very high97.7Very high0 Ų027.7 Ų27.70%014%0.141CC..EExtended strand (participates in β ladder)trans-115.3140.6163.4-71.2162.5000108.4I32 I41 A63 K64 Y65 I83 W84 T86I32-I72 HydrophobicContact CD1-CG1 4.42Å; I32-I72 HydrophobicContact CD1-CG2 4.48Å; I32-I72 HydrophobicContact CG2-CD1 4Å; I41-I72 HydrophobicContact CD1-CD1 3.95Å; I41-I72 HydrophobicContact CG1-CD1 4.04Å; A63-I72 HydrophobicContact CB-CG2 4.1Å; K64-I72 WeakPolarHBondContact O-CA 3.45Å; Y65-I72 HydrophobicContact CD1-CD1 4.18Å; Y65-I72 HydrophobicContact CD1-CG1 3.64Å; Y65-I72 HydrophobicContact CD2-CG1 4.29Å; Y65-I72 HydrophobicContact CE1-CD1 3.72Å; Y65-I72 HydrophobicContact CE1-CG1 3.7Å; Y65-I72 HydrophobicContact CE2-CD1 4.09Å; Y65-I72 HydrophobicContact CE2-CG1 4.33Å; Y65-I72 HydrophobicContact CG-CG1 3.95Å; I72-I83 WeakPolarHBondContact O-CA 3.41Å; I72-W84 HydrophobicContact CB-CD2 4.17Å; I72-W84 HydrophobicContact CB-CE3 4.38Å; I72-W84 HydrophobicContact CB-CH2 3.86Å; I72-W84 HydrophobicContact CB-CZ2 3.59Å; I72-W84 HydrophobicContact CB-CZ3 4.23Å; I72-W84 HydrophobicContact CD1-CH2 3.32Å; I72-W84 HydrophobicContact CD1-CZ2 3.89Å; I72-W84 HydrophobicContact CD1-CZ3 3.75Å; I72-W84 HydrophobicContact CG1-CH2 4.18Å; I72-W84 HydrophobicContact CG1-CZ2 4.35Å; I72-W84 HydrophobicContact CG2-CH2 3.98Å; I72-W84 HydrophobicContact CG2-CZ2 3.33Å; I72-W84 PolarHBondContact N-O 3.16Å; I72-W84 PolarHBondContact O-N 2.79Å; I72-T86 HydrophobicContact CB-CG2 4.27Å; I72-T86 HydrophobicContact CD1-CG2 3.63Å; I72-T86 HydrophobicContact CG1-CG2 3.58Å
73A98.7Very high97.7Very high0 Ų027.8 Ų27.80%014%0.141CC..EExtended strand (participates in β ladder)trans-107.1127.4166.200000108.5A63 K64 R82 I83 L107 W109 M116A63-A73 CarbonylContact C-O 3.48Å; A63-A73 VanDerWaalsContact CA-O 3.23Å; A63-A73 WeakPolarHBondContact CA-O 3.32Å; K64-A73 PolarHBondContact N-O 2.98Å; K64-A73 PolarHBondContact O-N 3.32Å; A73-R82 CarbonylContact C-O 3.57Å; A73-R82 VanDerWaalsContact CA-O 3.29Å; A73-R82 WeakPolarHBondContact CA-O 3.47Å; A73-I83 HydrophobicContact CB-CG1 4.1Å; A73-L107 HydrophobicContact CB-CD1 3.98Å; A73-L107 HydrophobicContact CB-CD2 4.24Å; A73-W109 HydrophobicContact CB-CH2 4.09Å; A73-W109 HydrophobicContact CB-CZ2 3.3Å; A73-M116 HydrophobicContact CB-CE 3.5Å; A73-M116 HydrophobicContact CB-SD 4.45Å
74S98.7Very high97.7Very high0 Ų027.8 Ų27.80%014%0.141CC..EExtended strand (participates in β ladder)trans-123.8142.1176.253.50000110.8H56 V62 V81 R82 W84H56-S74 WeakPolarHBondContact NE2-CB 3.32Å; H56-S74 PolarHBondContact NE2-OG 3.28Å; V62-S74 CarbonylContact O-C 3.54Å; V62-S74 VanDerWaalsContact O-CA 3.3Å; V62-S74 WeakPolarHBondContact O-CA 3.27Å; S74-V81 CarbonylContact O-C 3.57Å; S74-V81 WeakPolarHBondContact O-CA 3.37Å; S74-R82 PolarHBondContact N-O 2.79Å; S74-R82 PolarHBondContact O-N 2.93Å; S74-W84 PolarHBondContact OG-NE1 3.16Å
75A98.6Very high97.6Very high0 Ų027.8 Ų27.80%014%0.143CC..EExtended strand (participates in β ladder)trans-134.8147.2-176.800000113V60 N61 V62 K80 V81 I104 L107V60-A75 VanDerWaalsContact CG1-O 3.26Å; V60-A75 WeakPolarHBondContact CG1-O 3.34Å; N61-A75 PolarHBondContact N-O 3Å; V62-A75 HydrophobicContact CG1-CB 3.95Å; V62-A75 PolarHBondContact N-O 2.98Å; V62-A75 PolarHBondContact O-N 3.05Å; A75-K80 WeakPolarHBondContact CA-O 3.11Å; A75-V81 HydrophobicContact CB-CG2 4.1Å; A75-I104 HydrophobicContact CB-CB 3.74Å; A75-I104 HydrophobicContact CB-CD1 3.86Å; A75-I104 HydrophobicContact CB-CG1 4.4Å; A75-I104 HydrophobicContact CB-CG2 3.58Å; A75-L107 HydrophobicContact CB-CD2 3.79Å
76D98.2Very high97.3Very high1 Ų128.7 Ų28.71%0.00515%0.15CC..EExtended strand (participates in β ladder)trans-123.2179.4-166.470.429.5000115.2H56 V58 A59 N78 G79 K80 I104H56-D76 IonicContact CE1-OD2 2.79Å; H56-D76 IonicContact CG-OD2 3.41Å; H56-D76 IonicContact ND1-OD2 3.33Å; H56-D76 PolarHBondContact ND1-OD2 2.86Å; V58-D76 HydrophobicContact CG2-CB 3.91Å; A59-D76 WeakPolarHBondContact O-CA 3.19Å; A59-D76 VanDerWaalsContact O-CB 3.31Å; A59-D76 WeakPolarHBondContact O-CB 3.46Å; D76-N78 PolarHBondContact O-N 2.92Å; D76-N78 PolarHBondContact OD1-N 2.82Å; D76-G79 PolarHBondContact O-N 2.92Å; D76-G79 VanDerWaalsContact O-N 3.12Å; D76-G79 PolarHBondContact OD1-N 3.15Å; D76-K80 PolarHBondContact N-O 2.82Å; D76-K80 VanDerWaalsContact N-O 3.1Å; D76-K80 PolarHBondContact OD1-N 3.24Å; D76-K80 WeakPolarHBondContact OD2-CB 3.32Å; D76-I104 PolarHBondContact O-N 2.8Å
77N97.4Very high96.8Very high66 Ų6634.2 Ų34.235%0.35318%0.178SC..THydrogen-bonded Turntrans-64.2-18.3-178.8-90-10.6000115V58 A59 N61 G102 P103V58-N77 HydrophobicContact CG2-CB 4.41Å; A59-N77 PolarHBondContact O-N 3.42Å; N61-N77 PolarHBondContact ND2-OD1 3.17Å; N61-N77 PolarHBondContact OD1-OD1 3.12Å; N61-N77 VanDerWaalsContact OD1-OD1 3.11Å; N77-G102 CarbonylContact O-C 3.54Å; N77-G102 VanDerWaalsContact O-C 3.28Å; N77-P103 WeakPolarHBondContact O-CA 3.4Å; N77-P103 VanDerWaalsContact O-N 3.15Å
78N97.3Very high96.3Very high78 Ų7835.4 Ų35.442%0.41718%0.181SC..THydrogen-bonded Turntrans-95.2-2.9176.6-77.2-4.4000112.3V58 D76 Q98 G102V58-N78 HydrophobicContact CG2-CB 4.1Å; D76-N78 PolarHBondContact O-N 2.92Å; D76-N78 PolarHBondContact OD1-N 2.82Å; N78-Q98 PolarHBondContact O-NE2 2.78Å; N78-G102 CarbonylContact C-O 3.51Å
79G97.5Very high95.7Very high0 Ų041.6 Ų41.60%021%0.206CC..  trans85.713.6-179.600000113.3D76 Q98 P99 G102 I104D76-G79 PolarHBondContact O-N 2.92Å; D76-G79 VanDerWaalsContact O-N 3.12Å; D76-G79 PolarHBondContact OD1-N 3.15Å; G79-Q98 WeakPolarHBondContact O-CA 3.13Å; G79-Q98 WeakPolarHBondContact O-CG 3.41Å; G79-P99 WeakPolarHBondContact O-CD 3.26Å; G79-G102 WeakPolarHBondContact CA-O 3.42Å; G79-G102 PolarHBondContact N-O 2.96Å; G79-I104 WeakPolarHBondContact O-CD1 3.45Å
80K98.3Very high95.4Very high56 Ų5648.7 Ų48.724%0.24323%0.234CC..  trans-76.6136.3171.4-66.1-173.7167.6-152.10109.6A75 D76 E96 Y97 Q98A75-K80 WeakPolarHBondContact CA-O 3.11Å; D76-K80 PolarHBondContact N-O 2.82Å; D76-K80 VanDerWaalsContact N-O 3.1Å; D76-K80 PolarHBondContact OD1-N 3.24Å; D76-K80 WeakPolarHBondContact OD2-CB 3.32Å; K80-E96 IonicContact NZ-OE1 3.97Å; K80-E96 PolarHBondContact NZ-OE1 2.8Å; K80-Y97 CarbonylContact C-O 3.28Å; K80-Y97 WeakPolarHBondContact CA-O 3.4Å; K80-Q98 HydrophobicContact CG-CG 4.03Å
81V98.7Very high95.3Very high0 Ų044 Ų440%021%0.214CC..EExtended strand (participates in β ladder)trans-113.8123171.6-176.30000107.4S74 A75 E96 Y97 P99 I104 V118 F130S74-V81 CarbonylContact O-C 3.57Å; S74-V81 WeakPolarHBondContact O-CA 3.37Å; A75-V81 HydrophobicContact CB-CG2 4.1Å; V81-E96 WeakPolarHBondContact O-CA 3.27Å; V81-Y97 PolarHBondContact N-O 2.82Å; V81-Y97 PolarHBondContact O-N 2.92Å; V81-P99 HydrophobicContact CG2-CG 4.15Å; V81-I104 HydrophobicContact CG2-CD1 3.46Å; V81-I104 VanDerWaalsContact CG2-CD1 3.46Å; V81-V118 HydrophobicContact CG2-CG1 3.97Å; V81-F130 HydrophobicContact CG1-CZ 4.32Å; V81-F130 HydrophobicContact CG2-CZ 4.45Å
82R98.7Very high95.2Very high34 Ų3443.7 Ų43.713%0.12822%0.219CC..EExtended strand (participates in β ladder)trans-113.4131177.2-65.5-176.963.3113.4-16.5109.3Y53 A73 S74 L93 E96Y53-R82 PolarHBondContact OH-NE 3.45Å; Y53-R82 PolarHBondContact OH-NH2 3.46Å; Y53-R82 VanDerWaalsContact OH-NH2 3.11Å; A73-R82 CarbonylContact C-O 3.57Å; A73-R82 VanDerWaalsContact CA-O 3.29Å; A73-R82 WeakPolarHBondContact CA-O 3.47Å; S74-R82 PolarHBondContact N-O 2.79Å; S74-R82 PolarHBondContact O-N 2.93Å; R82-L93 HydrophobicContact CB-CD1 3.87Å; R82-L93 HydrophobicContact CG-CD1 4.23Å; R82-E96 WeakPolarHBondContact CD-OE2 3Å; R82-E96 HydrophobicContact CG-CB 4.42Å; R82-E96 HydrophobicContact CG-CG 4.11Å; R82-E96 WeakPolarHBondContact CG-OE2 3.31Å; R82-E96 IonicContact CZ-OE2 2.7Å; R82-E96 IonicContact NE-OE2 3.71Å; R82-E96 IonicContact NH1-OE2 3.79Å; R82-E96 PolarHBondContact NH1-OE2 3.06Å
83I98.6Very high95.2Very high1 Ų147 Ų471%0.00524%0.237CC..EExtended strand (participates in β ladder)trans-115.3120176.6-62.1152000107.7Y71 I72 A73 K94 H95 Y97 W109 V132Y71-I83 HydrophobicContact CD1-CG2 4.47Å; Y71-I83 HydrophobicContact CG-CG2 4.46Å; I72-I83 WeakPolarHBondContact O-CA 3.41Å; A73-I83 HydrophobicContact CB-CG1 4.1Å; I83-K94 PolarHBondContact O-N 2.82Å; I83-H95 HydrophobicContact CB-CB 4.36Å; I83-H95 HydrophobicContact CD1-CB 4.13Å; I83-H95 PolarHBondContact N-O 3.27Å; I83-H95 PolarHBondContact O-N 3.3Å; I83-H95 VanDerWaalsContact O-N 3.15Å; I83-Y97 HydrophobicContact CD1-CD2 4.38Å; I83-Y97 HydrophobicContact CD1-CE2 4.16Å; I83-W109 HydrophobicContact CG1-CH2 4.37Å; I83-W109 HydrophobicContact CG2-CH2 4.01Å; I83-V132 HydrophobicContact CD1-CG1 3.8Å
84W98.3Very high95.1Very high0 Ų050.9 Ų50.90%025%0.254CS..EExtended strand (participates in β ladder)trans-137.9154.4-171.546.5-84.2000111.1V39 I41 Y53 Y71 I72 S74 H91 V92V39-W84 HydrophobicContact CB-CZ2 4.08Å; V39-W84 HydrophobicContact CG1-CH2 4.43Å; V39-W84 HydrophobicContact CG1-CZ2 4.06Å; V39-W84 HydrophobicContact CG2-CZ2 4.29Å; I41-W84 HydrophobicContact CD1-CH2 3.89Å; I41-W84 HydrophobicContact CD1-CZ3 3.97Å; I41-W84 HydrophobicContact CG1-CH2 4.37Å; Y53-W84 HydrophobicContact CD1-CD2 4.36Å; Y53-W84 AromaticContact CD1-CE2 3.75Å; Y53-W84 AromaticContact CD1-CZ2 3.9Å; Y53-W84 HydrophobicContact CD1-CZ2 3.9Å; Y53-W84 AromaticContact CD1-NE1 3.77Å; Y53-W84 AromaticContact CD2-CD2 3.95Å; Y53-W84 HydrophobicContact CD2-CD2 3.95Å; Y53-W84 HydrophobicContact CD2-CE3 4.11Å; Y53-W84 HydrophobicContact CD2-CG 4.31Å; Y53-W84 HydrophobicContact CD2-CZ2 4.49Å; Y53-W84 HydrophobicContact CD2-CZ3 4.47Å; Y53-W84 AromaticContact CE1-CD1 3.81Å; Y53-W84 HydrophobicContact CE1-CD2 4.43Å; Y53-W84 AromaticContact CE1-CE2 3.99Å; Y53-W84 HydrophobicContact CE1-CG 4.32Å; Y53-W84 AromaticContact CE1-NE1 3.57Å; Y53-W84 HydrophobicContact CE2-CB 4.24Å; Y53-W84 HydrophobicContact CE2-CD2 4.03Å; Y53-W84 AromaticContact CE2-CG 3.89Å; Y53-W84 HydrophobicContact CE2-CG 3.89Å; Y53-W84 HydrophobicContact CG-CD2 4.07Å; Y53-W84 AromaticContact CG-CE2 3.79Å; Y53-W84 HydrophobicContact CG-CE3 4.34Å; Y53-W84 HydrophobicContact CG-CH2 4.12Å; Y53-W84 AromaticContact CG-CZ2 3.81Å; Y53-W84 HydrophobicContact CG-CZ2 3.81Å; Y53-W84 HydrophobicContact CG-CZ3 4.38Å; Y53-W84 AromaticContact CZ-CD1 3.64Å; Y53-W84 AromaticContact CZ-CG 3.85Å; Y53-W84 AromaticContact CZ-NE1 3.88Å; Y71-W84 VanDerWaalsContact CA-O 3.25Å; Y71-W84 WeakPolarHBondContact CA-O 3.47Å; I72-W84 HydrophobicContact CB-CD2 4.17Å; I72-W84 HydrophobicContact CB-CE3 4.38Å; I72-W84 HydrophobicContact CB-CH2 3.86Å; I72-W84 HydrophobicContact CB-CZ2 3.59Å; I72-W84 HydrophobicContact CB-CZ3 4.23Å; I72-W84 HydrophobicContact CD1-CH2 3.32Å; I72-W84 HydrophobicContact CD1-CZ2 3.89Å; I72-W84 HydrophobicContact CD1-CZ3 3.75Å; I72-W84 HydrophobicContact CG1-CH2 4.18Å; I72-W84 HydrophobicContact CG1-CZ2 4.35Å; I72-W84 HydrophobicContact CG2-CH2 3.98Å; I72-W84 HydrophobicContact CG2-CZ2 3.33Å; I72-W84 PolarHBondContact N-O 3.16Å; I72-W84 PolarHBondContact O-N 2.79Å; S74-W84 PolarHBondContact OG-NE1 3.16Å; W84-H91 HydrophobicContact CE3-CB 3.75Å; W84-H91 AromaticContact CE3-CG 3.91Å; W84-H91 AromaticContact CE3-ND1 3.65Å; W84-H91 HydrophobicContact CZ3-CB 4.22Å; W84-H91 AromaticContact CZ3-CG 3.87Å; W84-H91 AromaticContact CZ3-ND1 3.33Å; W84-H91 VanDerWaalsContact CZ3-ND1 3.33Å; W84-H91 WeakPolarHBondContact CZ3-ND1 3.48Å; W84-V92 VanDerWaalsContact CA-O 3.25Å; W84-V92 WeakPolarHBondContact CA-O 3.49Å
85D96Very high95.1Very high22 Ų2252.3 Ų52.312%0.11826%0.26CS..EExtended strand (participates in β ladder)trans-74.9154-1787815.8000112.8F70 Y71 N88 H91 V92F70-D85 WeakPolarHBondContact O-CA 3.42Å; Y71-D85 HydrophobicContact CD1-CB 4.38Å; Y71-D85 HydrophobicContact CE1-CB 4.33Å; D85-N88 PolarHBondContact OD2-ND2 3.46Å; D85-N88 VanDerWaalsContact OD2-ND2 3.1Å; D85-H91 WeakPolarHBondContact OD1-CA 3.06Å; D85-V92 PolarHBondContact N-O 3.15Å; D85-V92 PolarHBondContact OD1-N 3.3Å; D85-V92 WeakPolarHBondContact OD2-CB 3.4Å; D85-V92 WeakPolarHBondContact OD2-CG2 3.5Å
86T92.2Very high95.1Very high37 Ų3755.8 Ų55.823%0.22728%0.277CS..SBendtrans-112.53.8-179.861.20000113Y65 G69 F70 I72Y65-T86 HydrophobicContact CD1-CG2 4.3Å; Y65-T86 HydrophobicContact CE1-CG2 3.78Å; G69-T86 PolarHBondContact O-OG1 2.82Å; F70-T86 VanDerWaalsContact C-OG1 3.26Å; F70-T86 WeakPolarHBondContact CA-OG1 3.26Å; F70-T86 PolarHBondContact O-N 2.87Å; F70-T86 PolarHBondContact O-OG1 3.42Å; I72-T86 HydrophobicContact CB-CG2 4.27Å; I72-T86 HydrophobicContact CD1-CG2 3.63Å; I72-T86 HydrophobicContact CG1-CG2 3.58Å
87I86.5Confident95.1Very high117 Ų11758.1 Ų58.160%0.629%0.286SS*.SBendtrans-87.9-39.8-170.8-61.5172.4000110.3F70F70-I87 HydrophobicContact CD1-CD1 3.91Å; F70-I87 HydrophobicContact CD1-CG1 4.25Å
88N86Confident95.1Very high80 Ų8059 Ų5943%0.42829%0.288SS..SBendtrans-106.3147.6-175.1-57.3-52.1000109.9D85 E90 H91D85-N88 PolarHBondContact OD2-ND2 3.46Å; D85-N88 VanDerWaalsContact OD2-ND2 3.1Å; N88-E90 PolarHBondContact O-N 2.79Å; N88-E90 VanDerWaalsContact O-N 3.15Å; N88-H91 PolarHBondContact O-N 3.26Å; N88-H91 VanDerWaalsContact O-N 3.12Å
89E83.8Confident95Very high177 Ų17756.4 Ų56.483%0.82728%0.275SS*.THydrogen-bonded Turntrans-63.4-18.2175.5-62.9-178.3176.100112.9H91E89-H91 VanDerWaalsContact C-N 3.29Å; E89-H91 PolarHBondContact O-CD2 2.98Å; E89-H91 VanDerWaalsContact O-CD2 3.26Å; E89-H91 PolarHBondContact O-N 2.9Å
90E87.9Confident94.8Very high166 Ų16657 Ų5778%0.77628%0.278SS*.THydrogen-bonded Turntrans-77-13.8177.7-62.8-174.4174.200113.4N88 V92N88-E90 PolarHBondContact O-N 2.79Å; N88-E90 VanDerWaalsContact O-N 3.15Å; E90-V92 HydrophobicContact CB-CG2 4.47Å
91H94.2Very high94.7Very high13 Ų1359.7 Ų59.76%0.0629%0.293CS..  trans48.961-179.8-60.1-59.4000112.6D51 Y53 W84 D85 N88 E89 L93D51-H91 IonicContact OD1-CE1 3.9Å; D51-H91 IonicContact OD1-NE2 3.91Å; D51-H91 PolarHBondContact OD1-NE2 3.12Å; D51-H91 VanDerWaalsContact OD1-NE2 3.14Å; D51-H91 IonicContact OD2-CE1 3.5Å; D51-H91 PolarHBondContact OD2-CE1 2.9Å; D51-H91 IonicContact OD2-NE2 4Å; D51-H91 PolarHBondContact OD2-NE2 2.94Å; Y53-H91 HydrophobicContact CD2-CB 3.52Å; Y53-H91 HydrophobicContact CE2-CB 3.98Å; W84-H91 HydrophobicContact CE3-CB 3.75Å; W84-H91 AromaticContact CE3-CG 3.91Å; W84-H91 AromaticContact CE3-ND1 3.65Å; W84-H91 HydrophobicContact CZ3-CB 4.22Å; W84-H91 AromaticContact CZ3-CG 3.87Å; W84-H91 AromaticContact CZ3-ND1 3.33Å; W84-H91 VanDerWaalsContact CZ3-ND1 3.33Å; W84-H91 WeakPolarHBondContact CZ3-ND1 3.48Å; D85-H91 WeakPolarHBondContact OD1-CA 3.06Å; N88-H91 PolarHBondContact O-N 3.26Å; N88-H91 VanDerWaalsContact O-N 3.12Å; E89-H91 VanDerWaalsContact C-N 3.29Å; E89-H91 PolarHBondContact O-CD2 2.98Å; E89-H91 VanDerWaalsContact O-CD2 3.26Å; E89-H91 PolarHBondContact O-N 2.9Å; H91-L93 PolarHBondContact O-N 3.07Å; H91-L93 VanDerWaalsContact O-N 3.17Å
92V96Very high94.6Very high69 Ų6960.6 Ų60.642%0.41830%0.301SS..  trans-59.7123.2-169.5-177.20000109.8W84 D85 E90 K94W84-V92 VanDerWaalsContact CA-O 3.25Å; W84-V92 WeakPolarHBondContact CA-O 3.49Å; D85-V92 PolarHBondContact N-O 3.15Å; D85-V92 PolarHBondContact OD1-N 3.3Å; D85-V92 WeakPolarHBondContact OD2-CB 3.4Å; D85-V92 WeakPolarHBondContact OD2-CG2 3.5Å; E90-V92 HydrophobicContact CB-CG2 4.47Å; V92-K94 PolarHBondContact O-N 2.91Å
93L97.8Very high94.6Very high71 Ų7160.8 Ų60.837%0.37231%0.307SS..EExtended strand (participates in β ladder)trans-67.8120174.7-177.771.7000109.5R82 H91 H95 E96R82-L93 HydrophobicContact CB-CD1 3.87Å; R82-L93 HydrophobicContact CG-CD1 4.23Å; H91-L93 PolarHBondContact O-N 3.07Å; H91-L93 VanDerWaalsContact O-N 3.17Å; L93-H95 WeakPolarHBondContact CD1-O 3.4Å; L93-E96 HydrophobicContact CD2-CB 4.39Å
94K97.3Very high94.6Very high80 Ų8060.7 Ų60.735%0.34831%0.307SS..EExtended strand (participates in β ladder)trans-90.6-47.6174.8-163.5-174.5174.1-164.80111.7Y71 I83 V92 E133Y71-K94 HydrophobicContact CD1-CD 4.46Å; Y71-K94 HydrophobicContact CE1-CD 3.77Å; I83-K94 PolarHBondContact O-N 2.82Å; V92-K94 PolarHBondContact O-N 2.91Å; K94-E133 IonicContact NZ-OE1 3.42Å; K94-E133 IonicContact NZ-OE2 3.65Å; K94-E133 PolarHBondContact NZ-OE2 3.06Å
95H98Very high94.6Very high30 Ų3061.2 Ų61.214%0.13931%0.31CS..EExtended strand (participates in β ladder)trans-144.2148.2-178.7-53.3-72000112.3I83 L93 Y97 E133I83-H95 HydrophobicContact CB-CB 4.36Å; I83-H95 HydrophobicContact CD1-CB 4.13Å; I83-H95 PolarHBondContact N-O 3.27Å; I83-H95 PolarHBondContact O-N 3.3Å; I83-H95 VanDerWaalsContact O-N 3.15Å; L93-H95 WeakPolarHBondContact CD1-O 3.4Å; H95-Y97 HydrophobicContact CB-CD2 4.29Å; H95-Y97 HydrophobicContact CB-CE2 3.52Å; H95-Y97 PolarHBondContact ND1-OH 3.03Å; H95-E133 PolarHBondContact CE1-O 2.81Å; H95-E133 VanDerWaalsContact CE1-O 3.23Å; H95-E133 IonicContact CE1-OE1 2.72Å; H95-E133 IonicContact NE2-OE1 3.45Å; H95-E133 IonicContact NE2-OE2 3.06Å
96E98.4Very high94.7Very high74 Ų7460.2 Ų60.235%0.34630%0.304SS..EExtended strand (participates in β ladder)trans-131129.7166.8178.9171.6111.800109.3K80 V81 R82 L93K80-E96 IonicContact NZ-OE1 3.97Å; K80-E96 PolarHBondContact NZ-OE1 2.8Å; V81-E96 WeakPolarHBondContact O-CA 3.27Å; R82-E96 WeakPolarHBondContact CD-OE2 3Å; R82-E96 HydrophobicContact CG-CB 4.42Å; R82-E96 HydrophobicContact CG-CG 4.11Å; R82-E96 WeakPolarHBondContact CG-OE2 3.31Å; R82-E96 IonicContact CZ-OE2 2.7Å; R82-E96 IonicContact NE-OE2 3.71Å; R82-E96 IonicContact NH1-OE2 3.79Å; R82-E96 PolarHBondContact NH1-OE2 3.06Å; L93-E96 HydrophobicContact CD2-CB 4.39Å
97Y98.2Very high95Very high49 Ų4958.5 Ų58.519%0.19229%0.294CS..EExtended strand (participates in β ladder)trans-133158.9176.8-55.9-64.2000110.6K80 V81 I83 H95 F130 V132 E133 G135K80-Y97 CarbonylContact C-O 3.28Å; K80-Y97 WeakPolarHBondContact CA-O 3.4Å; V81-Y97 PolarHBondContact N-O 2.82Å; V81-Y97 PolarHBondContact O-N 2.92Å; I83-Y97 HydrophobicContact CD1-CD2 4.38Å; I83-Y97 HydrophobicContact CD1-CE2 4.16Å; H95-Y97 HydrophobicContact CB-CD2 4.29Å; H95-Y97 HydrophobicContact CB-CE2 3.52Å; H95-Y97 PolarHBondContact ND1-OH 3.03Å; Y97-F130 HydrophobicContact CD2-CD2 4.25Å; Y97-F130 AromaticContact CD2-CE2 3.68Å; Y97-F130 HydrophobicContact CD2-CE2 3.68Å; Y97-F130 HydrophobicContact CD2-CZ 4.47Å; Y97-F130 HydrophobicContact CE2-CE2 4.25Å; Y97-F130 HydrophobicContact CG-CE2 4.42Å; Y97-V132 VanDerWaalsContact CE2-O 3.31Å; Y97-V132 WeakPolarHBondContact CE2-O 3.45Å; Y97-V132 PolarHBondContact OH-O 2.8Å; Y97-E133 PolarHBondContact OH-O 3.46Å; Y97-E133 VanDerWaalsContact OH-O 3.12Å; Y97-G135 VanDerWaalsContact CE1-CA 3.47Å; Y97-G135 PolarHBondContact OH-N 3.48Å
98Q97.1Very high95.5Very high85 Ų8553.2 Ų53.240%0.39727%0.268SS..  trans-131.279.7174.4-150.7179.25.700110.3N78 G79 K80 F100 M101N78-Q98 PolarHBondContact O-NE2 2.78Å; G79-Q98 WeakPolarHBondContact O-CA 3.13Å; G79-Q98 WeakPolarHBondContact O-CG 3.41Å; K80-Q98 HydrophobicContact CG-CG 4.03Å; Q98-F100 PolarHBondContact O-N 3.3Å; Q98-F100 VanDerWaalsContact O-N 3.16Å; Q98-M101 HydrophobicContact CB-CE 4.25Å; Q98-M101 HydrophobicContact CG-CE 3.38Å; Q98-M101 PolarHBondContact NE2-SD 3.5Å
99P95.2Very high96.1Very high24 Ų2450.5 Ų50.516%0.15625%0.251CS..SBendtrans-63.5-23.3-169.1-23.134.3000114.9G79 V81 V118 K125 A128 F130G79-P99 WeakPolarHBondContact O-CD 3.26Å; V81-P99 HydrophobicContact CG2-CG 4.15Å; P99-V118 HydrophobicContact CB-CG2 4.03Å; P99-V118 HydrophobicContact CG-CG2 4.07Å; P99-K125 PolarHBondContact O-NZ 2.68Å; P99-A128 HydrophobicContact CB-CB 3.66Å; P99-F130 HydrophobicContact CB-CD1 4.33Å; P99-F130 HydrophobicContact CB-CE1 4.31Å; P99-F130 HydrophobicContact CG-CD1 3.89Å; P99-F130 HydrophobicContact CG-CE1 3.46Å; P99-F130 VanDerWaalsContact CG-CE1 3.46Å; P99-F130 HydrophobicContact CG-CZ 4.09Å
100F94.2Very high96.7Very high13 Ų1342.1 Ų42.16%0.05721%0.212CC..SBendtrans-163.1167.5169.759.8-95.2000110.3Q98 I104 V118 K125Q98-F100 PolarHBondContact O-N 3.3Å; Q98-F100 VanDerWaalsContact O-N 3.16Å; F100-I104 HydrophobicContact CE1-CG1 4.36Å; F100-I104 HydrophobicContact CE2-CG1 4.32Å; F100-I104 HydrophobicContact CZ-CG1 3.82Å; F100-V118 HydrophobicContact CD1-CG2 4.49Å; F100-V118 HydrophobicContact CE1-CG2 3.89Å; F100-K125 HydrophobicContact CB-CB 4.09Å; F100-K125 HydrophobicContact CB-CD 3.95Å; F100-K125 HydrophobicContact CB-CG 4Å; F100-K125 HydrophobicContact CD1-CG 4.37Å; F100-K125 WeakPolarHBondContact CD2-O 3.26Å; F100-K125 HydrophobicContact CG-CG 4.36Å
101M96.3Very high97.1Very high112 Ų11236.5 Ų36.555%0.55219%0.191SC*.SBendtrans-85.6131.9175.3-66.8-53.485.500111.8Q98 G122Q98-M101 HydrophobicContact CB-CE 4.25Å; Q98-M101 HydrophobicContact CG-CE 3.38Å; Q98-M101 PolarHBondContact NE2-SD 3.5Å; M101-G122 VanDerWaalsContact O-CA 3.24Å; M101-G122 WeakPolarHBondContact O-CA 3.05Å
102G96.6Very high97.2Very high18 Ų1838.9 Ų38.919%0.18620%0.204CC..SBendtrans118.3173.6175.400000113N77 N78 G79 I104 S121N77-G102 CarbonylContact O-C 3.54Å; N77-G102 VanDerWaalsContact O-C 3.28Å; N78-G102 CarbonylContact C-O 3.51Å; G79-G102 WeakPolarHBondContact CA-O 3.42Å; G79-G102 PolarHBondContact N-O 2.96Å; G102-I104 PolarHBondContact O-N 3.02Å; G102-S121 CarbonylContact C-O 3.34Å; G102-S121 VanDerWaalsContact CA-O 3.31Å; G102-S121 WeakPolarHBondContact CA-O 3.19Å
103P97.7Very high97.3Very high38 Ų3837.9 Ų37.925%0.24720%0.197CC..  trans-65.7129.3-171.525.8-36.6000112.5N77 G120 S121N77-P103 WeakPolarHBondContact O-CA 3.4Å; N77-P103 VanDerWaalsContact O-N 3.15Å; P103-G120 CarbonylContact O-C 3.3Å; P103-G120 WeakPolarHBondContact O-CA 3.48Å; P103-S121 WeakPolarHBondContact CD-O 3.2Å; P103-S121 PolarHBondContact O-N 3.17Å
104I98.3Very high97.3Very high0 Ų035.8 Ų35.80%019%0.19CC..EExtended strand (participates in β ladder)trans-85.7124.2166.4-68.3167.5000108.1N61 V62 A75 D76 G79 V81 F100 G102 D106 V118N61-I104 WeakPolarHBondContact CB-O 3.39Å; N61-I104 PolarHBondContact ND2-O 3Å; V62-I104 HydrophobicContact CG1-CG2 4.12Å; A75-I104 HydrophobicContact CB-CB 3.74Å; A75-I104 HydrophobicContact CB-CD1 3.86Å; A75-I104 HydrophobicContact CB-CG1 4.4Å; A75-I104 HydrophobicContact CB-CG2 3.58Å; D76-I104 PolarHBondContact O-N 2.8Å; G79-I104 WeakPolarHBondContact O-CD1 3.45Å; V81-I104 HydrophobicContact CG2-CD1 3.46Å; V81-I104 VanDerWaalsContact CG2-CD1 3.46Å; F100-I104 HydrophobicContact CE1-CG1 4.36Å; F100-I104 HydrophobicContact CE2-CG1 4.32Å; F100-I104 HydrophobicContact CZ-CG1 3.82Å; G102-I104 PolarHBondContact O-N 3.02Å; I104-D106 WeakPolarHBondContact CG2-O 3.29Å; I104-V118 HydrophobicContact CD1-CB 4.33Å; I104-V118 HydrophobicContact CD1-CG1 4.38Å; I104-V118 HydrophobicContact CG2-CB 4.22Å; I104-V118 HydrophobicContact CG2-CG1 4.46Å
105N98Very high97.3Very high11 Ų1133.9 Ų33.96%0.05918%0.181CC..EExtended strand (participates in β ladder)trans-95-33.6-178.6-65-49.2000112.8K18 G119 S147 I148K18-N105 WeakPolarHBondContact CE-OD1 3.23Å; K18-N105 PolarHBondContact NZ-OD1 2.95Å; N105-G119 PolarHBondContact N-O 2.88Å; N105-S147 PolarHBondContact ND2-OG 2.9Å; N105-I148 WeakPolarHBondContact CB-O 3.34Å; N105-I148 PolarHBondContact ND2-O 2.82Å
106D98.5Very high97.3Very high0 Ų032.5 Ų32.50%017%0.174CC..EExtended strand (participates in β ladder)trans-147.5154.4179.7-161.32.1000110.4I21 K64 I104 G119 S150 V151 R195I21-D106 HydrophobicContact CG1-CB 4.32Å; I21-D106 WeakPolarHBondContact CG2-OD1 3.19Å; K64-D106 WeakPolarHBondContact CE-OD1 3.49Å; I104-D106 WeakPolarHBondContact CG2-O 3.29Å; D106-G119 PolarHBondContact N-O 3.22Å; D106-G119 VanDerWaalsContact N-O 3.13Å; D106-G119 PolarHBondContact O-N 2.88Å; D106-S150 VanDerWaalsContact OD2-CA 3.3Å; D106-S150 WeakPolarHBondContact OD2-CA 3.4Å; D106-S150 PolarHBondContact OD2-OG 2.87Å; D106-S150 VanDerWaalsContact OD2-OG 3.08Å; D106-V151 HydrophobicContact CB-CG2 4Å; D106-V151 PolarHBondContact OD2-N 3.09Å; D106-R195 IonicContact OD1-NH2 2.67Å; D106-R195 IonicContact OD2-CZ 2.72Å; D106-R195 IonicContact OD2-NH1 2.79Å; D106-R195 PolarHBondContact OD2-NH1 2.52Å; D106-R195 IonicContact OD2-NH2 3.51Å; D106-R195 PolarHBondContact OD2-NH2 3.48Å
107L98.1Very high97.3Very high1 Ų129 Ų291%0.00516%0.158CC..EExtended strand (participates in β ladder)trans-142.8152.4174.464.886.1000110.7V62 K64 A73 A75 M116 L117 V118V62-L107 HydrophobicContact CG1-CD2 3.74Å; V62-L107 HydrophobicContact CG1-CG 3.98Å; V62-L107 HydrophobicContact CG2-CG 4.17Å; K64-L107 HydrophobicContact CB-CD1 3.52Å; K64-L107 HydrophobicContact CG-CD1 3.38Å; K64-L107 HydrophobicContact CG-CG 4.01Å; K64-L107 WeakPolarHBondContact CG-O 3.22Å; A73-L107 HydrophobicContact CB-CD1 3.98Å; A73-L107 HydrophobicContact CB-CD2 4.24Å; A75-L107 HydrophobicContact CB-CD2 3.79Å; L107-M116 HydrophobicContact CB-SD 4.23Å; L107-M116 HydrophobicContact CD1-SD 3.78Å; L107-L117 CarbonylContact C-O 3.59Å; L107-L117 WeakPolarHBondContact CA-O 3.4Å; L107-V118 HydrophobicContact CB-CG1 4Å
108A98.4Very high97.3Very high7 Ų726.6 Ų26.66%0.05815%0.148CC..EExtended strand (participates in β ladder)trans-141.9139.7-179.700000111.5M116 L117 V151 F153A108-M116 WeakPolarHBondContact O-CA 3.21Å; A108-L117 PolarHBondContact N-O 3.05Å; A108-L117 PolarHBondContact O-N 2.95Å; A108-V151 HydrophobicContact CB-CG2 4.15Å; A108-F153 HydrophobicContact CB-CD2 3.98Å; A108-F153 WeakPolarHBondContact O-CD2 3.02Å; A108-F153 VanDerWaalsContact O-CE2 3.26Å; A108-F153 WeakPolarHBondContact O-CE2 3.4Å
109W98.2Very high97.3Very high23 Ų2322.6 Ų22.69%0.08713%0.129CC..EExtended strand (participates in β ladder)trans-92.8144.2174.2-61.685.6000110.3K64 Y65 P67 A73 I83 M116 V132 F153K64-W109 PolarHBondContact O-NE1 2.85Å; Y65-W109 PolarHBondContact O-NE1 3.15Å; P67-W109 HydrophobicContact CG-CB 4.07Å; A73-W109 HydrophobicContact CB-CH2 4.09Å; A73-W109 HydrophobicContact CB-CZ2 3.3Å; I83-W109 HydrophobicContact CG1-CH2 4.37Å; I83-W109 HydrophobicContact CG2-CH2 4.01Å; W109-M116 HydrophobicContact CD2-CE 3.4Å; W109-M116 HydrophobicContact CD2-SD 4.19Å; W109-M116 HydrophobicContact CE3-CE 3.56Å; W109-M116 HydrophobicContact CG-CE 4.1Å; W109-M116 HydrophobicContact CG-SD 4.27Å; W109-M116 HydrophobicContact CH2-CE 3.72Å; W109-M116 HydrophobicContact CZ2-CE 3.59Å; W109-M116 HydrophobicContact CZ3-CE 3.71Å; W109-V132 HydrophobicContact CE3-CG2 3.99Å; W109-V132 HydrophobicContact CH2-CG1 4.35Å; W109-V132 HydrophobicContact CZ3-CB 4.43Å; W109-V132 HydrophobicContact CZ3-CG1 3.76Å; W109-V132 HydrophobicContact CZ3-CG2 3.76Å; W109-F153 VanDerWaalsContact C-CD2 3.5Å
110T97.3Very high97.4Very high0 Ų021.4 Ų21.40%012%0.122CC..  trans-70.3152.416150.40000110.6P67 D112 N113 A114 R115 F153P67-T110 WeakPolarHBondContact CG-O 3.3Å; T110-D112 WeakPolarHBondContact CB-OD1 3.49Å; T110-D112 PolarHBondContact O-N 2.83Å; T110-D112 VanDerWaalsContact O-N 3.12Å; T110-D112 PolarHBondContact OG1-OD1 2.75Å; T110-N113 WeakPolarHBondContact O-CA 3.22Å; T110-N113 PolarHBondContact O-N 2.97Å; T110-A114 PolarHBondContact OG1-N 2.89Å; T110-R115 HydrophobicContact CG2-CB 3.76Å; T110-R115 HydrophobicContact CG2-CG 4.37Å; T110-R115 PolarHBondContact N-O 2.97Å; T110-R115 PolarHBondContact OG1-N 2.95Å; T110-R115 PolarHBondContact OG1-O 3.11Å; T110-F153 HydrophobicContact CG2-CB 4.43Å; T110-F153 HydrophobicContact CG2-CD1 3.86Å; T110-F153 HydrophobicContact CG2-CD2 3.7Å; T110-F153 HydrophobicContact CG2-CE1 3.93Å; T110-F153 HydrophobicContact CG2-CE2 3.69Å; T110-F153 HydrophobicContact CG2-CG 3.75Å; T110-F153 HydrophobicContact CG2-CZ 3.82Å
111S96Very high97.5Very high49 Ų4922.5 Ų22.534%0.34313%0.131SC..THydrogen-bonded Turntrans-60.8-21.3-178.453.20000114.4N113 P155 Y159S111-N113 VanDerWaalsContact C-N 3.34Å; S111-P155 WeakPolarHBondContact CB-O 3.42Å; S111-P155 PolarHBondContact OG-O 2.77Å; S111-Y159 PolarHBondContact OG-OH 2.89Å
112D96.3Very high97.2Very high62 Ų6217.9 Ų17.933%0.33211%0.112SC..THydrogen-bonded Turntrans-86.93.2174.2624.1000113.6T110 A114 R115T110-D112 WeakPolarHBondContact CB-OD1 3.49Å; T110-D112 PolarHBondContact O-N 2.83Å; T110-D112 VanDerWaalsContact O-N 3.12Å; T110-D112 PolarHBondContact OG1-OD1 2.75Å; D112-A114 PolarHBondContact O-N 3.38Å; D112-A114 VanDerWaalsContact O-N 3.16Å; D112-A114 WeakPolarHBondContact OD1-CB 3.29Å; D112-A114 PolarHBondContact OD1-N 3.13Å; D112-A114 VanDerWaalsContact OD1-N 3.1Å; D112-R115 IonicContact OD2-NH1 3.21Å; D112-R115 PolarHBondContact OD2-NH1 2.92Å
113N97.1Very high96.9Very high48 Ų4822.2 Ų22.226%0.25715%0.146SC..SBendtrans62.27.3-175.1-47.9-96000114.8S66 P67 S68 T110 S111 V132S66-N113 WeakPolarHBondContact CB-OD1 3.3Å; P67-N113 WeakPolarHBondContact CD-OD1 3.29Å; S68-N113 PolarHBondContact N-OD1 2.67Å; S68-N113 PolarHBondContact OG-OD1 3.11Å; T110-N113 WeakPolarHBondContact O-CA 3.22Å; T110-N113 PolarHBondContact O-N 2.97Å; S111-N113 VanDerWaalsContact C-N 3.34Å; N113-V132 WeakPolarHBondContact O-CG2 3.26Å
114A97.4Very high96.4Very high28 Ų2825.8 Ų25.823%0.23117%0.172CC..  trans-86.3-27.2-168.900000114T110 D112 M131 V132T110-A114 PolarHBondContact OG1-N 2.89Å; D112-A114 PolarHBondContact O-N 3.38Å; D112-A114 VanDerWaalsContact O-N 3.16Å; D112-A114 WeakPolarHBondContact OD1-CB 3.29Å; D112-A114 PolarHBondContact OD1-N 3.13Å; D112-A114 VanDerWaalsContact OD1-N 3.1Å; A114-M131 HydrophobicContact CB-CE 4.46Å; A114-M131 WeakPolarHBondContact O-CA 3.49Å; A114-V132 PolarHBondContact O-N 3.49Å
115R97.7Very high96.1Very high40 Ų4030 Ų3015%0.15119%0.191CC..EExtended strand (participates in β ladder)trans-130.8151.8-173-50.2177.1-172.784.84.3111.4T110 D112 F130 M131 V138T110-R115 HydrophobicContact CG2-CB 3.76Å; T110-R115 HydrophobicContact CG2-CG 4.37Å; T110-R115 PolarHBondContact N-O 2.97Å; T110-R115 PolarHBondContact OG1-N 2.95Å; T110-R115 PolarHBondContact OG1-O 3.11Å; D112-R115 IonicContact OD2-NH1 3.21Å; D112-R115 PolarHBondContact OD2-NH1 2.92Å; R115-F130 CarbonylContact C-O 3.58Å; R115-F130 WeakPolarHBondContact CA-O 3.44Å; R115-M131 HydrophobicContact CG-SD 3.82Å; R115-V138 HydrophobicContact CG-CG2 4.22Å
116M98.2Very high96Very high0 Ų031 Ų310%019%0.194CC..EExtended strand (participates in β ladder)trans-125133177.3-17071.566.300109.8A73 L107 A108 W109 V118 V129 F130 V132A73-M116 HydrophobicContact CB-CE 3.5Å; A73-M116 HydrophobicContact CB-SD 4.45Å; L107-M116 HydrophobicContact CB-SD 4.23Å; L107-M116 HydrophobicContact CD1-SD 3.78Å; A108-M116 WeakPolarHBondContact O-CA 3.21Å; W109-M116 HydrophobicContact CD2-CE 3.4Å; W109-M116 HydrophobicContact CD2-SD 4.19Å; W109-M116 HydrophobicContact CE3-CE 3.56Å; W109-M116 HydrophobicContact CG-CE 4.1Å; W109-M116 HydrophobicContact CG-SD 4.27Å; W109-M116 HydrophobicContact CH2-CE 3.72Å; W109-M116 HydrophobicContact CZ2-CE 3.59Å; W109-M116 HydrophobicContact CZ3-CE 3.71Å; M116-V118 HydrophobicContact CG-CG1 4.08Å; M116-V129 VanDerWaalsContact O-CA 3.3Å; M116-V129 WeakPolarHBondContact O-CA 3.3Å; M116-F130 HydrophobicContact CB-CD1 4.37Å; M116-F130 HydrophobicContact CB-CD2 4.33Å; M116-F130 HydrophobicContact CB-CE1 3.89Å; M116-F130 HydrophobicContact CB-CE2 3.84Å; M116-F130 HydrophobicContact CB-CZ 3.61Å; M116-F130 HydrophobicContact CG-CE1 3.96Å; M116-F130 HydrophobicContact CG-CE2 4.36Å; M116-F130 HydrophobicContact CG-CZ 3.69Å; M116-F130 PolarHBondContact N-O 3.01Å; M116-F130 PolarHBondContact O-N 2.79Å; M116-V132 HydrophobicContact CB-CG2 4.17Å; M116-V132 HydrophobicContact CE-CG2 4.3Å
117L98.5Very high95.9Very high0 Ų031 Ų310%019%0.194CC..EExtended strand (participates in β ladder)trans-105.4132.7166.4167.761.2000107.7L107 A108 A128 V129 V141 V151 F153 A161L107-L117 CarbonylContact C-O 3.59Å; L107-L117 WeakPolarHBondContact CA-O 3.4Å; A108-L117 PolarHBondContact N-O 3.05Å; A108-L117 PolarHBondContact O-N 2.95Å; L117-A128 WeakPolarHBondContact CA-O 3.35Å; L117-V129 HydrophobicContact CB-CG2 4.28Å; L117-V129 HydrophobicContact CD1-CG2 3.65Å; L117-V129 HydrophobicContact CG-CG2 4.49Å; L117-V141 HydrophobicContact CD1-CG2 3.82Å; L117-V151 HydrophobicContact CD2-CB 3.65Å; L117-V151 HydrophobicContact CD2-CG1 4.24Å; L117-V151 HydrophobicContact CD2-CG2 4.21Å; L117-V151 HydrophobicContact CG-CB 3.8Å; L117-V151 HydrophobicContact CG-CG1 4.15Å; L117-V151 HydrophobicContact CG-CG2 3.95Å; L117-F153 HydrophobicContact CB-CD2 4.12Å; L117-F153 HydrophobicContact CB-CE1 4.21Å; L117-F153 HydrophobicContact CB-CE2 3.38Å; L117-F153 HydrophobicContact CB-CZ 3.42Å; L117-F153 VanDerWaalsContact CB-CZ 3.42Å; L117-F153 VanDerWaalsContact N-CE2 3.31Å; L117-A161 HydrophobicContact CD2-CB 3.73Å
118V98.1Very high95.8Very high0 Ų031.2 Ų31.20%020%0.197CC..EExtended strand (participates in β ladder)trans-122.7140.6172.9-65.60000109.7V81 P99 F100 I104 L107 M116 G127 A128 F130V81-V118 HydrophobicContact CG2-CG1 3.97Å; P99-V118 HydrophobicContact CB-CG2 4.03Å; P99-V118 HydrophobicContact CG-CG2 4.07Å; F100-V118 HydrophobicContact CD1-CG2 4.49Å; F100-V118 HydrophobicContact CE1-CG2 3.89Å; I104-V118 HydrophobicContact CD1-CB 4.33Å; I104-V118 HydrophobicContact CD1-CG1 4.38Å; I104-V118 HydrophobicContact CG2-CB 4.22Å; I104-V118 HydrophobicContact CG2-CG1 4.46Å; L107-V118 HydrophobicContact CB-CG1 4Å; M116-V118 HydrophobicContact CG-CG1 4.08Å; V118-G127 CarbonylContact O-C 3.46Å; V118-G127 WeakPolarHBondContact O-CA 3.05Å; V118-A128 HydrophobicContact CG2-CB 3.86Å; V118-A128 PolarHBondContact N-O 2.87Å; V118-A128 PolarHBondContact O-N 3.1Å; V118-F130 HydrophobicContact CG1-CE1 3.94Å; V118-F130 HydrophobicContact CG2-CE1 4.16Å
119G97.6Very high95.8Very high0 Ų031 Ų310%019%0.194CC..EExtended strand (participates in β ladder)trans-132.5140.9174.400000110.9N105 D106 F126N105-G119 PolarHBondContact N-O 2.88Å; D106-G119 PolarHBondContact N-O 3.22Å; D106-G119 VanDerWaalsContact N-O 3.13Å; D106-G119 PolarHBondContact O-N 2.88Å; G119-F126 CarbonylContact C-O 3.47Å; G119-F126 WeakPolarHBondContact CA-O 3.41Å
120G97.4Very high95.8Very high0 Ų030.2 Ų30.20%019%0.191CC..EExtended strand (participates in β ladder)trans-171.7-156-17600000113.4P103 F126 I148P103-G120 CarbonylContact O-C 3.3Å; P103-G120 WeakPolarHBondContact O-CA 3.48Å; G120-F126 PolarHBondContact N-O 2.87Å; G120-I148 PolarHBondContact N-O 3.41Å; G120-I148 PolarHBondContact O-N 2.85Å
121S95.5Very high95.8Very high36 Ų3632.7 Ų32.725%0.25220%0.204SC..  trans-116.4118.1176.5-44.50000109.2G102 P103 S147G102-S121 CarbonylContact C-O 3.34Å; G102-S121 VanDerWaalsContact CA-O 3.31Å; G102-S121 WeakPolarHBondContact CA-O 3.19Å; P103-S121 WeakPolarHBondContact CD-O 3.2Å; P103-S121 PolarHBondContact O-N 3.17Å; S121-S147 WeakPolarHBondContact OG-CB 3.4Å; S121-S147 PolarHBondContact OG-OG 3.37Å
122G91.2Very high95.9Very high15 Ų1531 Ų3116%0.15519%0.191CC..  trans-130.9172170.300000110.8M101 K125 F126M101-G122 VanDerWaalsContact O-CA 3.24Å; M101-G122 WeakPolarHBondContact O-CA 3.05Å; G122-K125 VanDerWaalsContact CA-O 3.3Å; G122-K125 WeakPolarHBondContact CA-O 3.47Å; G122-K125 PolarHBondContact N-O 2.81Å; G122-F126 VanDerWaalsContact O-CE1 3.26Å; G122-F126 WeakPolarHBondContact O-CE1 3.39Å
123A88.6Confident96Very high108 Ų10833.1 Ų33.189%0.89320%0.199SC*.SBendtrans-67-40.5-178.100000112.9
124S87.3Confident96Very high114 Ų11434.7 Ų34.780%0.79721%0.211SC*.SBendtrans-134.4-8.4-178.959.20000113.9
125K92.9Very high96Very high89 Ų8934.7 Ų34.739%0.38721%0.213SC..  trans-136.3123.5-177.3-175.8171174.4-163.60109P99 F100 G122 G127P99-K125 PolarHBondContact O-NZ 2.68Å; F100-K125 HydrophobicContact CB-CB 4.09Å; F100-K125 HydrophobicContact CB-CD 3.95Å; F100-K125 HydrophobicContact CB-CG 4Å; F100-K125 HydrophobicContact CD1-CG 4.37Å; F100-K125 WeakPolarHBondContact CD2-O 3.26Å; F100-K125 HydrophobicContact CG-CG 4.36Å; G122-K125 VanDerWaalsContact CA-O 3.3Å; G122-K125 WeakPolarHBondContact CA-O 3.47Å; G122-K125 PolarHBondContact N-O 2.81Å; K125-G127 WeakPolarHBondContact CE-O 3.49Å; K125-G127 WeakPolarHBondContact CG-O 3.31Å
126F95.3Very high96Very high31 Ų3136.5 Ų36.514%0.13623%0.229CC..  trans-107.1-12.7-174.5-59-84.1000113.1G119 G120 G122 M144 S145 K146 I148G119-F126 CarbonylContact C-O 3.47Å; G119-F126 WeakPolarHBondContact CA-O 3.41Å; G120-F126 PolarHBondContact N-O 2.87Å; G122-F126 VanDerWaalsContact O-CE1 3.26Å; G122-F126 WeakPolarHBondContact O-CE1 3.39Å; F126-M144 WeakPolarHBondContact CD2-O 3.41Å; F126-M144 WeakPolarHBondContact CE2-O 3.21Å; F126-S145 VanDerWaalsContact CZ-O 3.24Å; F126-S145 WeakPolarHBondContact CZ-O 3.37Å; F126-K146 WeakPolarHBondContact CD1-O 3.21Å; F126-I148 HydrophobicContact CB-CD1 3.95Å; F126-I148 HydrophobicContact CB-CG1 3.99Å; F126-I148 WeakPolarHBondContact O-CD1 3.13Å
127G96.2Very high96Very high0 Ų040.5 Ų40.50%026%0.257CS..EExtended strand (participates in β ladder)trans-158.6168.317800000113.2V118 K125V118-G127 CarbonylContact O-C 3.46Å; V118-G127 WeakPolarHBondContact O-CA 3.05Å; K125-G127 WeakPolarHBondContact CE-O 3.49Å; K125-G127 WeakPolarHBondContact CG-O 3.31Å
128A96.8Very high95.9Very high6 Ų642 Ų425%0.0527%0.265CS..EExtended strand (participates in β ladder)trans-154.3151.7176.100000111P99 L117 V118P99-A128 HydrophobicContact CB-CB 3.66Å; L117-A128 WeakPolarHBondContact CA-O 3.35Å; V118-A128 HydrophobicContact CG2-CB 3.86Å; V118-A128 PolarHBondContact N-O 2.87Å; V118-A128 PolarHBondContact O-N 3.1Å
129V98.1Very high95.6Very high1 Ų142.4 Ų42.41%0.00627%0.27CS..EExtended strand (participates in β ladder)trans-120127.1167.2-171.80000109.3M116 L117 S137 V138 V141 F153 F178M116-V129 VanDerWaalsContact O-CA 3.3Å; M116-V129 WeakPolarHBondContact O-CA 3.3Å; L117-V129 HydrophobicContact CB-CG2 4.28Å; L117-V129 HydrophobicContact CD1-CG2 3.65Å; L117-V129 HydrophobicContact CG-CG2 4.49Å; V129-S137 WeakPolarHBondContact O-CA 3.24Å; V129-V138 HydrophobicContact CG1-CG2 4.19Å; V129-V138 PolarHBondContact O-N 3.03Å; V129-V141 HydrophobicContact CG2-CG2 4Å; V129-F153 HydrophobicContact CG1-CE1 4.46Å; V129-F153 HydrophobicContact CG1-CZ 3.89Å; V129-F178 HydrophobicContact CB-CB 4.47Å; V129-F178 HydrophobicContact CB-CD2 4.29Å; V129-F178 HydrophobicContact CG1-CD2 3.58Å; V129-F178 HydrophobicContact CG1-CE2 4.08Å; V129-F178 HydrophobicContact CG1-CG 4.36Å; V129-F178 HydrophobicContact CG2-CB 4.08Å; V129-F178 HydrophobicContact CG2-CD2 4.38Å; V129-F178 HydrophobicContact CG2-CG 4.38Å
130F98.2Very high95.2Very high7 Ų746.1 Ų46.13%0.03129%0.293CS..EExtended strand (participates in β ladder)trans-142.6158.8-177.162.9-87000112.5V81 Y97 P99 R115 M116 V118 T136V81-F130 HydrophobicContact CG1-CZ 4.32Å; V81-F130 HydrophobicContact CG2-CZ 4.45Å; Y97-F130 HydrophobicContact CD2-CD2 4.25Å; Y97-F130 AromaticContact CD2-CE2 3.68Å; Y97-F130 HydrophobicContact CD2-CE2 3.68Å; Y97-F130 HydrophobicContact CD2-CZ 4.47Å; Y97-F130 HydrophobicContact CE2-CE2 4.25Å; Y97-F130 HydrophobicContact CG-CE2 4.42Å; P99-F130 HydrophobicContact CB-CD1 4.33Å; P99-F130 HydrophobicContact CB-CE1 4.31Å; P99-F130 HydrophobicContact CG-CD1 3.89Å; P99-F130 HydrophobicContact CG-CE1 3.46Å; P99-F130 VanDerWaalsContact CG-CE1 3.46Å; P99-F130 HydrophobicContact CG-CZ 4.09Å; R115-F130 CarbonylContact C-O 3.58Å; R115-F130 WeakPolarHBondContact CA-O 3.44Å; M116-F130 HydrophobicContact CB-CD1 4.37Å; M116-F130 HydrophobicContact CB-CD2 4.33Å; M116-F130 HydrophobicContact CB-CE1 3.89Å; M116-F130 HydrophobicContact CB-CE2 3.84Å; M116-F130 HydrophobicContact CB-CZ 3.61Å; M116-F130 HydrophobicContact CG-CE1 3.96Å; M116-F130 HydrophobicContact CG-CE2 4.36Å; M116-F130 HydrophobicContact CG-CZ 3.69Å; M116-F130 PolarHBondContact N-O 3.01Å; M116-F130 PolarHBondContact O-N 2.79Å; V118-F130 HydrophobicContact CG1-CE1 3.94Å; V118-F130 HydrophobicContact CG2-CE1 4.16Å; F130-T136 CarbonylContact C-O 3.53Å; F130-T136 VanDerWaalsContact CA-O 3.25Å; F130-T136 WeakPolarHBondContact CA-O 3.44Å; F130-T136 WeakPolarHBondContact CB-O 3.24Å
131M98.1Very high94.9Very high53 Ų5346.8 Ų46.826%0.26130%0.297SS..EExtended strand (participates in β ladder)trans-74.1130174.2-69-64.3-69.900109.5A114 R115 E133 T134 G135 T136 V138A114-M131 HydrophobicContact CB-CE 4.46Å; A114-M131 WeakPolarHBondContact O-CA 3.49Å; R115-M131 HydrophobicContact CG-SD 3.82Å; M131-E133 VanDerWaalsContact C-N 3.35Å; M131-E133 PolarHBondContact O-N 2.84Å; M131-T134 VanDerWaalsContact CB-OG1 3.29Å; M131-T134 WeakPolarHBondContact CB-OG1 3.38Å; M131-G135 WeakPolarHBondContact O-CA 3.2Å; M131-G135 PolarHBondContact O-N 3.01Å; M131-T136 PolarHBondContact N-O 2.77Å; M131-V138 HydrophobicContact CG-CB 4.49Å; M131-V138 HydrophobicContact CG-CG1 3.81Å; M131-V138 HydrophobicContact CG-CG2 3.79Å; M131-V138 HydrophobicContact SD-CG1 3.87Å; M131-V138 HydrophobicContact SD-CG2 3.95Å
132V98.1Very high94.5Very high12 Ų1248.4 Ų48.47%0.07331%0.305CS..THydrogen-bonded Turntrans-60.6-43.9-177.3171.70000111.5I83 Y97 W109 N113 A114 M116I83-V132 HydrophobicContact CD1-CG1 3.8Å; Y97-V132 VanDerWaalsContact CE2-O 3.31Å; Y97-V132 WeakPolarHBondContact CE2-O 3.45Å; Y97-V132 PolarHBondContact OH-O 2.8Å; W109-V132 HydrophobicContact CE3-CG2 3.99Å; W109-V132 HydrophobicContact CH2-CG1 4.35Å; W109-V132 HydrophobicContact CZ3-CB 4.43Å; W109-V132 HydrophobicContact CZ3-CG1 3.76Å; W109-V132 HydrophobicContact CZ3-CG2 3.76Å; N113-V132 WeakPolarHBondContact O-CG2 3.26Å; A114-V132 PolarHBondContact O-N 3.49Å; M116-V132 HydrophobicContact CB-CG2 4.17Å; M116-V132 HydrophobicContact CE-CG2 4.3Å
133E97.9Very high94.2Very high107 Ų10750 Ų5050%0.532%0.323SS..THydrogen-bonded Turntrans-73.6-34.1-173.6-169.263.9-152.200113.2K94 H95 Y97 M131K94-E133 IonicContact NZ-OE1 3.42Å; K94-E133 IonicContact NZ-OE2 3.65Å; K94-E133 PolarHBondContact NZ-OE2 3.06Å; H95-E133 PolarHBondContact CE1-O 2.81Å; H95-E133 VanDerWaalsContact CE1-O 3.23Å; H95-E133 IonicContact CE1-OE1 2.72Å; H95-E133 IonicContact NE2-OE1 3.45Å; H95-E133 IonicContact NE2-OE2 3.06Å; Y97-E133 PolarHBondContact OH-O 3.46Å; Y97-E133 VanDerWaalsContact OH-O 3.12Å; M131-E133 VanDerWaalsContact C-N 3.35Å; M131-E133 PolarHBondContact O-N 2.84Å
134T97.6Very high94.1Very high82 Ų8245.7 Ų45.750%0.50328%0.284SS..THydrogen-bonded Turntrans-116.5-13.4-169.6600000114.3M131 T136M131-T134 VanDerWaalsContact CB-OG1 3.29Å; M131-T134 WeakPolarHBondContact CB-OG1 3.38Å; T134-T136 PolarHBondContact O-N 3.21Å; T134-T136 VanDerWaalsContact O-N 3.16Å; T134-T136 PolarHBondContact OG1-N 2.99Å; T134-T136 PolarHBondContact OG1-OG1 2.94Å
135G97.1Very high94.2Very high27 Ų2744 Ų4428%0.27827%0.272SS..  trans71.10.1-17400000114.7Y97 M131Y97-G135 VanDerWaalsContact CE1-CA 3.47Å; Y97-G135 PolarHBondContact OH-N 3.48Å; M131-G135 WeakPolarHBondContact O-CA 3.2Å; M131-G135 PolarHBondContact O-N 3.01Å
136T97.5Very high94.3Very high78 Ų7844.7 Ų44.748%0.47928%0.275SS..  trans-70.1136.7-177.855.30000111F130 M131 T134 V138F130-T136 CarbonylContact C-O 3.53Å; F130-T136 VanDerWaalsContact CA-O 3.25Å; F130-T136 WeakPolarHBondContact CA-O 3.44Å; F130-T136 WeakPolarHBondContact CB-O 3.24Å; M131-T136 PolarHBondContact N-O 2.77Å; T134-T136 PolarHBondContact O-N 3.21Å; T134-T136 VanDerWaalsContact O-N 3.16Å; T134-T136 PolarHBondContact OG1-N 2.99Å; T134-T136 PolarHBondContact OG1-OG1 2.94Å; T136-V138 PolarHBondContact O-N 3.09Å
137S97.4Very high94.4Very high84 Ų8443.8 Ų43.859%0.58727%0.273SS*.EExtended strand (participates in β ladder)trans-60.9136.7176.31790000111.6V129 G139V129-S137 WeakPolarHBondContact O-CA 3.24Å; S137-G139 PolarHBondContact OG-N 3.13Å; S137-G139 PolarHBondContact OG-O 3.09Å
138V96.7Very high94.4Very high31 Ų3143.8 Ų43.819%0.18827%0.273CS..EExtended strand (participates in β ladder)trans-12938174.8-95.60000109.9R115 V129 M131 T136 P177 F178R115-V138 HydrophobicContact CG-CG2 4.22Å; V129-V138 HydrophobicContact CG1-CG2 4.19Å; V129-V138 PolarHBondContact O-N 3.03Å; M131-V138 HydrophobicContact CG-CB 4.49Å; M131-V138 HydrophobicContact CG-CG1 3.81Å; M131-V138 HydrophobicContact CG-CG2 3.79Å; M131-V138 HydrophobicContact SD-CG1 3.87Å; M131-V138 HydrophobicContact SD-CG2 3.95Å; T136-V138 PolarHBondContact O-N 3.09Å; V138-P177 WeakPolarHBondContact O-CA 3.49Å; V138-F178 WeakPolarHBondContact O-CD2 3.22Å; V138-F178 PolarHBondContact O-N 3.2Å
139G91.6Very high94.5Very high10 Ų1044.5 Ų44.510%0.10328%0.276CS..EExtended strand (participates in β ladder)trans145.9162.3179.100000113.8S137 F178S137-G139 PolarHBondContact OG-N 3.13Å; S137-G139 PolarHBondContact OG-O 3.09Å; G139-F178 CarbonylContact C-O 3.44Å; G139-F178 VanDerWaalsContact C-O 3.28Å; G139-F178 WeakPolarHBondContact CA-O 3.39Å
140T89.3Confident94.5Very high77 Ų7744.5 Ų44.547%0.47228%0.275SS..EExtended strand (participates in β ladder)trans-116.5140176.958.50000110.5F178T140-F178 PolarHBondContact N-O 3.07Å
141V90.8Very high94.5Very high14 Ų1444.1 Ų44.19%0.08527%0.274CS..  trans-105.995.8176.3-1780000106.8L117 V129 M144 I148 T163 L173L117-V141 HydrophobicContact CD1-CG2 3.82Å; V129-V141 HydrophobicContact CG2-CG2 4Å; V141-M144 HydrophobicContact CG1-CE 3.28Å; V141-I148 HydrophobicContact CG1-CD1 3.75Å; V141-T163 HydrophobicContact CG1-CG2 4.42Å; V141-L173 HydrophobicContact CB-CD2 4.46Å; V141-L173 HydrophobicContact CG2-CD2 4Å
142T88.3Confident94.6Very high70 Ų7043.1 Ų43.143%0.42927%0.27SS..  trans-120.7171.1-174.858.60000111.4
143G84.2Confident94.6Very high50 Ų5042.8 Ų42.852%0.51527%0.267SS..SBendtrans88.84.1176.500000115.9
144M86.6Confident94.6Very high17 Ų1738.6 Ų38.68%0.08425%0.247CC..  trans-115.6139.9177.8-69.5160.8-83.700110.2F126 V141 I148 T163 T171F126-M144 WeakPolarHBondContact CD2-O 3.41Å; F126-M144 WeakPolarHBondContact CE2-O 3.21Å; V141-M144 HydrophobicContact CG1-CE 3.28Å; M144-I148 HydrophobicContact CE-CD1 3.75Å; M144-I148 HydrophobicContact CE-CG1 4.48Å; M144-I148 HydrophobicContact SD-CD1 3.41Å; M144-I148 WeakPolarHBondContact SD-CD1 3.05Å; M144-I148 HydrophobicContact SD-CG1 3.5Å; M144-I148 VanDerWaalsContact SD-CG1 3.5Å; M144-T163 PolarHBondContact SD-OG1 2.93Å; M144-T171 HydrophobicContact CE-CG2 4.15Å
145S90.2Very high94.5Very high78 Ų7836.2 Ų36.255%0.54523%0.233SC..  trans-112.8-4.7178.492.10000113.8F126 E167F126-S145 VanDerWaalsContact CZ-O 3.24Å; F126-S145 WeakPolarHBondContact CZ-O 3.37Å; S145-E167 WeakPolarHBondContact CB-OE1 3.48Å; S145-E167 PolarHBondContact N-OE2 3.42Å; S145-E167 PolarHBondContact OG-OE1 2.87Å
146K94.6Very high94.4Very high103 Ų10337.4 Ų37.445%0.44824%0.235SC..SBendtrans-130171.3175-55.4-171.4-176.1177.60112.9F126 I148 D166 E167F126-K146 WeakPolarHBondContact CD1-O 3.21Å; K146-I148 PolarHBondContact O-N 2.79Å; K146-D166 HydrophobicContact CB-CB 3.82Å; K146-D166 HydrophobicContact CD-CB 3.96Å; K146-E167 HydrophobicContact CB-CG 3.84Å; K146-E167 HydrophobicContact CD-CG 3.57Å; K146-E167 HydrophobicContact CG-CG 3.54Å
147S96.6Very high94.3Very high13 Ų1343 Ų439%0.09125%0.247CC..  trans-41.6128.1177.4177.60000112.9N105 S121 N149 N165 D166N105-S147 PolarHBondContact ND2-OG 2.9Å; S121-S147 WeakPolarHBondContact OG-CB 3.4Å; S121-S147 PolarHBondContact OG-OG 3.37Å; S147-N149 PolarHBondContact OG-OD1 3.2Å; S147-N165 VanDerWaalsContact O-CA 3.25Å; S147-N165 WeakPolarHBondContact O-CA 3.45Å; S147-N165 VanDerWaalsContact O-CB 3.23Å; S147-N165 WeakPolarHBondContact O-CB 3.45Å; S147-D166 WeakPolarHBondContact CB-OD2 3.15Å; S147-D166 PolarHBondContact O-N 3.1Å; S147-D166 VanDerWaalsContact O-N 3.1Å
148I98Very high94.2Very high0 Ų041.4 Ų41.40%023%0.234CC..EExtended strand (participates in β ladder)trans-84121.5165.5-61.4176000107.8N105 G120 F126 V141 M144 K146 V151 T163N105-I148 WeakPolarHBondContact CB-O 3.34Å; N105-I148 PolarHBondContact ND2-O 2.82Å; G120-I148 PolarHBondContact N-O 3.41Å; G120-I148 PolarHBondContact O-N 2.85Å; F126-I148 HydrophobicContact CB-CD1 3.95Å; F126-I148 HydrophobicContact CB-CG1 3.99Å; F126-I148 WeakPolarHBondContact O-CD1 3.13Å; V141-I148 HydrophobicContact CG1-CD1 3.75Å; M144-I148 HydrophobicContact CE-CD1 3.75Å; M144-I148 HydrophobicContact CE-CG1 4.48Å; M144-I148 HydrophobicContact SD-CD1 3.41Å; M144-I148 WeakPolarHBondContact SD-CD1 3.05Å; M144-I148 HydrophobicContact SD-CG1 3.5Å; M144-I148 VanDerWaalsContact SD-CG1 3.5Å; K146-I148 PolarHBondContact O-N 2.79Å; I148-V151 HydrophobicContact CG2-CG1 3.49Å; I148-V151 VanDerWaalsContact CG2-CG1 3.49Å; I148-T163 HydrophobicContact CD1-CG2 4.26Å; I148-T163 HydrophobicContact CG2-CG2 4.41Å
149N97.9Very high94.2Very high21 Ų2140.9 Ų40.911%0.11223%0.229CC..EExtended strand (participates in β ladder)trans-92.5-30.3-178-62.2-38.3000112.5S147 G164 D166 V191S147-N149 PolarHBondContact OG-OD1 3.2Å; N149-G164 PolarHBondContact N-O 3.4Å; N149-D166 PolarHBondContact ND2-OD1 2.82Å; N149-D166 PolarHBondContact OD1-OD1 2.85Å; N149-V191 WeakPolarHBondContact CB-O 3.36Å; N149-V191 PolarHBondContact ND2-O 3.38Å; N149-V191 VanDerWaalsContact ND2-O 3.15Å
150S98.5Very high94.5Very high0 Ų041.2 Ų41.20%023%0.227CC..EExtended strand (participates in β ladder)trans-149.3143.4-174.7-173.20000111.3D106 T163 G164 V194 R195D106-S150 VanDerWaalsContact OD2-CA 3.3Å; D106-S150 WeakPolarHBondContact OD2-CA 3.4Å; D106-S150 PolarHBondContact OD2-OG 2.87Å; D106-S150 VanDerWaalsContact OD2-OG 3.08Å; S150-T163 CarbonylContact O-C 3.56Å; S150-T163 VanDerWaalsContact O-CA 3.3Å; S150-T163 WeakPolarHBondContact O-CA 3.47Å; S150-G164 PolarHBondContact N-O 2.76Å; S150-G164 PolarHBondContact O-N 2.94Å; S150-V194 WeakPolarHBondContact O-CG2 3.17Å; S150-V194 PolarHBondContact OG-N 3.23Å; S150-V194 PolarHBondContact OG-O 3.21Å; S150-R195 PolarHBondContact OG-NH1 3.33Å
151V98.5Very high95Very high0 Ų037.5 Ų37.50%021%0.205CC..EExtended strand (participates in β ladder)trans-138.5154.3178.4-58.50000110.7D106 A108 L117 I148 I162 T163 R195D106-V151 HydrophobicContact CB-CG2 4Å; D106-V151 PolarHBondContact OD2-N 3.09Å; A108-V151 HydrophobicContact CB-CG2 4.15Å; L117-V151 HydrophobicContact CD2-CB 3.65Å; L117-V151 HydrophobicContact CD2-CG1 4.24Å; L117-V151 HydrophobicContact CD2-CG2 4.21Å; L117-V151 HydrophobicContact CG-CB 3.8Å; L117-V151 HydrophobicContact CG-CG1 4.15Å; L117-V151 HydrophobicContact CG-CG2 3.95Å; I148-V151 HydrophobicContact CG2-CG1 3.49Å; I148-V151 VanDerWaalsContact CG2-CG1 3.49Å; V151-I162 VanDerWaalsContact CA-O 3.29Å; V151-I162 WeakPolarHBondContact CA-O 3.48Å; V151-T163 HydrophobicContact CG1-CG2 3.95Å; V151-R195 PolarHBondContact O-NH1 2.93Å
152D98.5Very high95.3Very high32 Ų3236.9 Ų36.917%0.17120%0.201CC..EExtended strand (participates in β ladder)trans-156.7160.2170.6-155.92.8000112.1A161 I162 R195 Y196D152-A161 WeakPolarHBondContact O-CA 3.45Å; D152-I162 HydrophobicContact CB-CD1 4.2Å; D152-I162 HydrophobicContact CB-CG1 3.94Å; D152-I162 PolarHBondContact N-O 2.83Å; D152-I162 PolarHBondContact O-N 2.86Å; D152-R195 WeakPolarHBondContact OD2-CA 3.5Å; D152-Y196 HydrophobicContact CB-CD2 4.16Å; D152-Y196 PolarHBondContact OD2-N 3.03Å
153F98.3Very high95.8Very high4 Ų433.5 Ų33.52%0.01818%0.18CC..EExtended strand (participates in β ladder)trans-105.7146.1169.9-80.5-67000111.1A108 W109 T110 L117 V129 P155 R160 A161 F178 Y196A108-F153 HydrophobicContact CB-CD2 3.98Å; A108-F153 WeakPolarHBondContact O-CD2 3.02Å; A108-F153 VanDerWaalsContact O-CE2 3.26Å; A108-F153 WeakPolarHBondContact O-CE2 3.4Å; W109-F153 VanDerWaalsContact C-CD2 3.5Å; T110-F153 HydrophobicContact CG2-CB 4.43Å; T110-F153 HydrophobicContact CG2-CD1 3.86Å; T110-F153 HydrophobicContact CG2-CD2 3.7Å; T110-F153 HydrophobicContact CG2-CE1 3.93Å; T110-F153 HydrophobicContact CG2-CE2 3.69Å; T110-F153 HydrophobicContact CG2-CG 3.75Å; T110-F153 HydrophobicContact CG2-CZ 3.82Å; L117-F153 HydrophobicContact CB-CD2 4.12Å; L117-F153 HydrophobicContact CB-CE1 4.21Å; L117-F153 HydrophobicContact CB-CE2 3.38Å; L117-F153 HydrophobicContact CB-CZ 3.42Å; L117-F153 VanDerWaalsContact CB-CZ 3.42Å; L117-F153 VanDerWaalsContact N-CE2 3.31Å; V129-F153 HydrophobicContact CG1-CE1 4.46Å; V129-F153 HydrophobicContact CG1-CZ 3.89Å; F153-P155 WeakPolarHBondContact O-CD 3.33Å; F153-R160 WeakPolarHBondContact CA-O 3.31Å; F153-R160 WeakPolarHBondContact CD1-O 3.43Å; F153-A161 HydrophobicContact CD1-CB 3.83Å; F153-A161 HydrophobicContact CE1-CB 3.78Å; F153-F178 HydrophobicContact CD1-CE1 4.1Å; F153-F178 AromaticContact CD1-CZ 3.87Å; F153-F178 HydrophobicContact CD1-CZ 3.87Å; F153-F178 HydrophobicContact CE1-CD1 4.33Å; F153-F178 HydrophobicContact CE1-CD2 4.23Å; F153-F178 AromaticContact CE1-CE1 3.77Å; F153-F178 HydrophobicContact CE1-CE1 3.77Å; F153-F178 AromaticContact CE1-CE2 3.65Å; F153-F178 HydrophobicContact CE1-CE2 3.65Å; F153-F178 AromaticContact CE1-CZ 3.38Å; F153-F178 HydrophobicContact CE1-CZ 3.38Å; F153-F178 HydrophobicContact CZ-CE2 4.27Å; F153-F178 HydrophobicContact CZ-CZ 4.39Å; F153-Y196 WeakPolarHBondContact O-CD2 3.47Å
154R97.8Very high96.4Very high19 Ų1931.1 Ų31.17%0.07216%0.156CC..  trans-65.4125163-170.1173.1-177.3-106.60.7108.7V156 R157 P158 Y159 R160 Y196 G200 G217R154-V156 HydrophobicContact CG-CG2 4.31Å; R154-V156 PolarHBondContact NH1-O 2.88Å; R154-V156 PolarHBondContact O-N 2.91Å; R154-R157 PolarHBondContact NH1-O 3.26Å; R154-P158 VanDerWaalsContact NH1-N 3.13Å; R154-P158 PolarHBondContact NH1-O 2.86Å; R154-Y159 WeakPolarHBondContact O-CD1 3.45Å; R154-R160 HydrophobicContact CB-CB 3.88Å; R154-R160 PolarHBondContact N-O 2.93Å; R154-Y196 HydrophobicContact CB-CD1 4.03Å; R154-Y196 HydrophobicContact CB-CD2 4.29Å; R154-Y196 HydrophobicContact CB-CE1 3.68Å; R154-Y196 HydrophobicContact CB-CE2 3.94Å; R154-Y196 HydrophobicContact CB-CG 4.32Å; R154-Y196 HydrophobicContact CG-CD1 4Å; R154-Y196 HydrophobicContact CG-CE1 3.75Å; R154-Y196 VanDerWaalsContact N-CD2 3.33Å; R154-Y196 VanDerWaalsContact N-CE2 3.34Å; R154-G200 PolarHBondContact NE-O 2.86Å; R154-G200 PolarHBondContact NH2-O 3.33Å; R154-G217 WeakPolarHBondContact CD-O 3.37Å
155P95.6Very high96.9Very high32 Ų3230.3 Ų30.321%0.20815%0.152CC..SBendtrans-77.7-6.9-172.329.5-36000114S111 F153 S197 L198S111-P155 WeakPolarHBondContact CB-O 3.42Å; S111-P155 PolarHBondContact OG-O 2.77Å; F153-P155 WeakPolarHBondContact O-CD 3.33Å; P155-S197 WeakPolarHBondContact CG-O 3.28Å; P155-L198 WeakPolarHBondContact CG-O 3.18Å
156V95.5Very high97.2Very high53 Ų5328.3 Ų28.332%0.32114%0.135SC..SBendtrans-128.5161-177.9-57.70000111.1R154 P158 N199R154-V156 HydrophobicContact CG-CG2 4.31Å; R154-V156 PolarHBondContact NH1-O 2.88Å; R154-V156 PolarHBondContact O-N 2.91Å; V156-P158 CarbonylContact O-C 3.58Å; V156-P158 VanDerWaalsContact O-O 3.06Å; V156-N199 WeakPolarHBondContact CG2-O 3.5Å
157R95.7Very high97.3Very high195 Ų19525.9 Ų25.974%0.73613%0.125SC*.SBendtrans-74151.2175.5-68.2-173.3-174.8122.52.1112R154 Y159R154-R157 PolarHBondContact NH1-O 3.26Å; R157-Y159 HydrophobicContact CG-CD2 4.22Å; R157-Y159 HydrophobicContact CG-CE2 3.95Å
158P96Very high97.2Very high50 Ų5025.2 Ų25.233%0.32512%0.121SC..SBendcis-63.7141.5-1330.3-37.4000111.3R154 V156 E218R154-P158 VanDerWaalsContact NH1-N 3.13Å; R154-P158 PolarHBondContact NH1-O 2.86Å; V156-P158 CarbonylContact O-C 3.58Å; V156-P158 VanDerWaalsContact O-O 3.06Å; P158-E218 HydrophobicContact CG-CG 4.32Å; P158-E218 WeakPolarHBondContact CG-OE1 3.39Å
159Y96.6Very high97.2Very high21 Ų2126.7 Ų26.78%0.08213%0.128CC..PPolyproline II helixtrans-68.3145.8-178.7-72.2-64.6000110.8S111 R154 R157S111-Y159 PolarHBondContact OG-OH 2.89Å; R154-Y159 WeakPolarHBondContact O-CD1 3.45Å; R157-Y159 HydrophobicContact CG-CD2 4.22Å; R157-Y159 HydrophobicContact CG-CE2 3.95Å
160R97.8Very high97.2Very high16 Ų1625.7 Ų25.76%0.0612%0.123CC..EExtended strand (participates in β ladder)trans-143.2156.2176-60.6-67-176.2-107.27108.5F153 R154 F172 L173 E174 Y196 E218F153-R160 WeakPolarHBondContact CA-O 3.31Å; F153-R160 WeakPolarHBondContact CD1-O 3.43Å; R154-R160 HydrophobicContact CB-CB 3.88Å; R154-R160 PolarHBondContact N-O 2.93Å; R160-F172 HydrophobicContact CB-CE2 3.97Å; R160-F172 HydrophobicContact CB-CZ 3.9Å; R160-F172 HydrophobicContact CG-CE1 4.27Å; R160-F172 HydrophobicContact CG-CE2 4.02Å; R160-F172 HydrophobicContact CG-CZ 3.48Å; R160-F172 VanDerWaalsContact CG-CZ 3.48Å; R160-L173 WeakPolarHBondContact CA-O 3.33Å; R160-E174 IonicContact CZ-OE1 3.4Å; R160-E174 IonicContact NH1-OE1 3.8Å; R160-E174 IonicContact NH2-OE1 3.32Å; R160-Y196 VanDerWaalsContact CB-OH 3.27Å; R160-Y196 WeakPolarHBondContact CB-OH 3.11Å; R160-E218 PolarHBondContact NE-O 3.22Å
161A98.2Very high97.1Very high0 Ų025.7 Ų25.70%012%0.123CC..EExtended strand (participates in β ladder)trans-126.3147.1172.700000109.6L117 D152 F153 L173 F178L117-A161 HydrophobicContact CD2-CB 3.73Å; D152-A161 WeakPolarHBondContact O-CA 3.45Å; F153-A161 HydrophobicContact CD1-CB 3.83Å; F153-A161 HydrophobicContact CE1-CB 3.78Å; A161-L173 HydrophobicContact CB-CB 3.95Å; A161-L173 HydrophobicContact CB-CD1 4.35Å; A161-L173 PolarHBondContact N-O 2.88Å; A161-L173 PolarHBondContact O-N 3.14Å; A161-F178 HydrophobicContact CB-CD1 3.85Å; A161-F178 HydrophobicContact CB-CE1 4.06Å
162I98.3Very high97Very high0 Ų025.7 Ų25.70%012%0.123CC..EExtended strand (participates in β ladder)trans-129.2150.9176.559.8-179.5000111.2V151 D152 T171 F172 V194 Y196 F203V151-I162 VanDerWaalsContact CA-O 3.29Å; V151-I162 WeakPolarHBondContact CA-O 3.48Å; D152-I162 HydrophobicContact CB-CD1 4.2Å; D152-I162 HydrophobicContact CB-CG1 3.94Å; D152-I162 PolarHBondContact N-O 2.83Å; D152-I162 PolarHBondContact O-N 2.86Å; I162-T171 CarbonylContact C-O 3.58Å; I162-T171 VanDerWaalsContact CA-O 3.22Å; I162-T171 WeakPolarHBondContact CA-O 3.48Å; I162-F172 HydrophobicContact CG2-CD2 3.76Å; I162-F172 HydrophobicContact CG2-CE2 4.41Å; I162-V194 HydrophobicContact CD1-CB 3.85Å; I162-V194 HydrophobicContact CD1-CG2 4.12Å; I162-V194 HydrophobicContact CG1-CB 4.18Å; I162-V194 HydrophobicContact CG1-CG2 3.9Å; I162-Y196 HydrophobicContact CB-CE2 4.13Å; I162-Y196 HydrophobicContact CD1-CD2 3.54Å; I162-Y196 HydrophobicContact CD1-CE2 3.53Å; I162-Y196 HydrophobicContact CD1-CG 4.34Å; I162-Y196 HydrophobicContact CG1-CD2 3.86Å; I162-Y196 HydrophobicContact CG1-CE2 3.57Å; I162-Y196 HydrophobicContact CG2-CE2 3.64Å; I162-F203 HydrophobicContact CD1-CB 3.62Å; I162-F203 HydrophobicContact CD1-CD1 4.19Å; I162-F203 HydrophobicContact CD1-CD2 3.54Å; I162-F203 HydrophobicContact CD1-CE2 4.22Å; I162-F203 HydrophobicContact CD1-CG 3.53Å; I162-F203 HydrophobicContact CG2-CD1 4.01Å; I162-F203 HydrophobicContact CG2-CD2 4.43Å; I162-F203 HydrophobicContact CG2-CE1 3.76Å; I162-F203 HydrophobicContact CG2-CE2 4.23Å; I162-F203 HydrophobicContact CG2-CG 4.33Å; I162-F203 HydrophobicContact CG2-CZ 3.88Å
163T98.1Very high97Very high0 Ų024.2 Ų24.20%012%0.115CC..EExtended strand (participates in β ladder)trans-136.6152.5173.378.90000110.9V141 M144 I148 S150 V151 V170 T171 L173V141-T163 HydrophobicContact CG1-CG2 4.42Å; M144-T163 PolarHBondContact SD-OG1 2.93Å; I148-T163 HydrophobicContact CD1-CG2 4.26Å; I148-T163 HydrophobicContact CG2-CG2 4.41Å; S150-T163 CarbonylContact O-C 3.56Å; S150-T163 VanDerWaalsContact O-CA 3.3Å; S150-T163 WeakPolarHBondContact O-CA 3.47Å; V151-T163 HydrophobicContact CG1-CG2 3.95Å; T163-V170 CarbonylContact O-C 3.59Å; T163-V170 VanDerWaalsContact O-CA 3.29Å; T163-V170 WeakPolarHBondContact O-CA 3.36Å; T163-T171 PolarHBondContact N-O 2.87Å; T163-T171 PolarHBondContact O-N 3.26Å; T163-T171 WeakPolarHBondContact OG1-CB 3.21Å; T163-T171 PolarHBondContact OG1-OG1 2.92Å; T163-L173 HydrophobicContact CG2-CD1 4.07Å
164G97.8Very high97Very high0 Ų027.5 Ų27.50%013%0.131CC..EExtended strand (participates in β ladder)trans-127.1135.8169.900000110.5N149 S150 L169N149-G164 PolarHBondContact N-O 3.4Å; S150-G164 PolarHBondContact N-O 2.76Å; S150-G164 PolarHBondContact O-N 2.94Å; G164-L169 WeakPolarHBondContact CA-O 3.46Å
165N97.2Very high96.8Very high0 Ų027.2 Ų27.20%013%0.134CC..EExtended strand (participates in β ladder)trans-131.9177.1-170.884-8.7000114.8S147 E167 G168 L169 V191S147-N165 VanDerWaalsContact O-CA 3.25Å; S147-N165 WeakPolarHBondContact O-CA 3.45Å; S147-N165 VanDerWaalsContact O-CB 3.23Å; S147-N165 WeakPolarHBondContact O-CB 3.45Å; N165-E167 PolarHBondContact ND2-OE2 2.89Å; N165-E167 PolarHBondContact O-N 3.03Å; N165-E167 WeakPolarHBondContact OD1-CA 3.26Å; N165-E167 WeakPolarHBondContact OD1-CB 3.3Å; N165-E167 PolarHBondContact OD1-N 3.46Å; N165-G168 PolarHBondContact O-N 3.08Å; N165-G168 PolarHBondContact OD1-N 3.13Å; N165-L169 PolarHBondContact N-O 3.49Å; N165-L169 WeakPolarHBondContact OD1-CB 3.31Å; N165-L169 PolarHBondContact OD1-N 3.28Å; N165-L169 PolarHBondContact OD1-O 3.38Å; N165-V191 PolarHBondContact O-N 2.93Å
166D96.6Very high96.8Very high36 Ų3628.7 Ų28.719%0.19314%0.143CC..THydrogen-bonded Turntrans-72.1-0.8178.4-77.2-7.7000115K146 S147 N149 F190K146-D166 HydrophobicContact CB-CB 3.82Å; K146-D166 HydrophobicContact CD-CB 3.96Å; S147-D166 WeakPolarHBondContact CB-OD2 3.15Å; S147-D166 PolarHBondContact O-N 3.1Å; S147-D166 VanDerWaalsContact O-N 3.1Å; N149-D166 PolarHBondContact ND2-OD1 2.82Å; N149-D166 PolarHBondContact OD1-OD1 2.85Å; D166-F190 VanDerWaalsContact CA-CD1 3.46Å; D166-F190 HydrophobicContact CB-CD1 3.74Å; D166-F190 HydrophobicContact CB-CE1 3.75Å; D166-F190 HydrophobicContact CB-CG 4.34Å; D166-F190 HydrophobicContact CB-CZ 4.35Å; D166-F190 WeakPolarHBondContact O-CD1 3.42Å; D166-F190 WeakPolarHBondContact O-CE1 3.16Å; D166-F190 WeakPolarHBondContact OD1-CG 3.46Å
167E95Very high96.8Very high51 Ų5130.8 Ų30.824%0.23816%0.158CC..THydrogen-bonded Turntrans-97-2.7176.2-59174.6114.600112.1S145 K146 N165 L169S145-E167 WeakPolarHBondContact CB-OE1 3.48Å; S145-E167 PolarHBondContact N-OE2 3.42Å; S145-E167 PolarHBondContact OG-OE1 2.87Å; K146-E167 HydrophobicContact CB-CG 3.84Å; K146-E167 HydrophobicContact CD-CG 3.57Å; K146-E167 HydrophobicContact CG-CG 3.54Å; N165-E167 PolarHBondContact ND2-OE2 2.89Å; N165-E167 PolarHBondContact O-N 3.03Å; N165-E167 WeakPolarHBondContact OD1-CA 3.26Å; N165-E167 WeakPolarHBondContact OD1-CB 3.3Å; N165-E167 PolarHBondContact OD1-N 3.46Å; E167-L169 VanDerWaalsContact C-N 3.27Å; E167-L169 HydrophobicContact CB-CD1 4.21Å; E167-L169 HydrophobicContact CB-CG 4.03Å
168G95.8Very high96.9Very high0 Ų021.5 Ų21.50%012%0.123CC..SBendtrans79.212.9-171.600000113.6N165 G189N165-G168 PolarHBondContact O-N 3.08Å; N165-G168 PolarHBondContact OD1-N 3.13Å; G168-G189 WeakPolarHBondContact CA-O 3.45Å; G168-G189 PolarHBondContact N-O 3.36Å
169L96.9Very high96.9Very high30 Ų3022 Ų2216%0.15713%0.128CC..EExtended strand (participates in β ladder)trans-89.1131178.5-60.4177.4000110.9G164 N165 E167 F184 Q185G164-L169 WeakPolarHBondContact CA-O 3.46Å; N165-L169 PolarHBondContact N-O 3.49Å; N165-L169 WeakPolarHBondContact OD1-CB 3.31Å; N165-L169 PolarHBondContact OD1-N 3.28Å; N165-L169 PolarHBondContact OD1-O 3.38Å; E167-L169 VanDerWaalsContact C-N 3.27Å; E167-L169 HydrophobicContact CB-CD1 4.21Å; E167-L169 HydrophobicContact CB-CG 4.03Å; L169-F184 WeakPolarHBondContact CA-O 2.96Å; L169-Q185 HydrophobicContact CD2-CB 3.84Å; L169-Q185 HydrophobicContact CD2-CG 4.16Å
170V97.5Very high96.9Very high0 Ų024 Ų240%014%0.139CC..EExtended strand (participates in β ladder)trans-96.9116159.2178.70000107.2T163 S183 F184 V191 V194 F203T163-V170 CarbonylContact O-C 3.59Å; T163-V170 VanDerWaalsContact O-CA 3.29Å; T163-V170 WeakPolarHBondContact O-CA 3.36Å; V170-S183 CarbonylContact O-C 3.58Å; V170-S183 WeakPolarHBondContact O-CA 2.98Å; V170-F184 HydrophobicContact CB-CB 4.41Å; V170-F184 PolarHBondContact N-O 2.85Å; V170-F184 PolarHBondContact O-N 2.97Å; V170-V191 HydrophobicContact CG2-CG1 4.27Å; V170-V191 HydrophobicContact CG2-CG2 4.21Å; V170-V194 HydrophobicContact CG1-CG1 4.5Å; V170-F203 HydrophobicContact CG1-CE2 3.64Å; V170-F203 HydrophobicContact CG1-CZ 4.03Å
171T97.2Very high96.9Very high0 Ų027.6 Ų27.60%016%0.155CC..EExtended strand (participates in β ladder)trans-101.9138.6-179.3-50.60000110.2M144 I162 T163 L173 L180M144-T171 HydrophobicContact CE-CG2 4.15Å; I162-T171 CarbonylContact C-O 3.58Å; I162-T171 VanDerWaalsContact CA-O 3.22Å; I162-T171 WeakPolarHBondContact CA-O 3.48Å; T163-T171 PolarHBondContact N-O 2.87Å; T163-T171 PolarHBondContact O-N 3.26Å; T163-T171 WeakPolarHBondContact OG1-CB 3.21Å; T163-T171 PolarHBondContact OG1-OG1 2.92Å; T171-L173 HydrophobicContact CG2-CD1 4.04Å; T171-L180 HydrophobicContact CG2-CD1 3.14Å
172F97.6Very high96.7Very high0 Ų030.6 Ų30.60%017%0.171CC..EExtended strand (participates in β ladder)trans-119.7124.4-179.1-174-96.5000110.6R160 I162 K181 N182 F184 Y196 F203 E218R160-F172 HydrophobicContact CB-CE2 3.97Å; R160-F172 HydrophobicContact CB-CZ 3.9Å; R160-F172 HydrophobicContact CG-CE1 4.27Å; R160-F172 HydrophobicContact CG-CE2 4.02Å; R160-F172 HydrophobicContact CG-CZ 3.48Å; R160-F172 VanDerWaalsContact CG-CZ 3.48Å; I162-F172 HydrophobicContact CG2-CD2 3.76Å; I162-F172 HydrophobicContact CG2-CE2 4.41Å; F172-K181 HydrophobicContact CD1-CB 4.11Å; F172-K181 HydrophobicContact CD1-CD 3.92Å; F172-K181 HydrophobicContact CE1-CD 3.84Å; F172-K181 PolarHBondContact O-N 2.91Å; F172-N182 HydrophobicContact CB-CB 4.49Å; F172-N182 PolarHBondContact N-O 3.12Å; F172-N182 PolarHBondContact O-N 3.24Å; F172-F184 HydrophobicContact CB-CE2 4Å; F172-Y196 VanDerWaalsContact CE2-OH 3.32Å; F172-Y196 WeakPolarHBondContact CE2-OH 3.3Å; F172-F203 AromaticContact CD2-CE1 3.95Å; F172-F203 HydrophobicContact CD2-CE1 3.95Å; F172-F203 HydrophobicContact CD2-CZ 4.42Å; F172-F203 HydrophobicContact CE2-CE1 4.15Å; F172-E218 WeakPolarHBondContact CZ-O 3.29Å
173L97.9Very high96.6Very high1 Ų133.1 Ų33.11%0.00519%0.189CC..EExtended strand (participates in β ladder)trans-114.6132.7-175.6-62.884.1000110.5V141 R160 A161 T163 T171 F178 S179V141-L173 HydrophobicContact CB-CD2 4.46Å; V141-L173 HydrophobicContact CG2-CD2 4Å; R160-L173 WeakPolarHBondContact CA-O 3.33Å; A161-L173 HydrophobicContact CB-CB 3.95Å; A161-L173 HydrophobicContact CB-CD1 4.35Å; A161-L173 PolarHBondContact N-O 2.88Å; A161-L173 PolarHBondContact O-N 3.14Å; T163-L173 HydrophobicContact CG2-CD1 4.07Å; T171-L173 HydrophobicContact CG2-CD1 4.04Å; L173-F178 HydrophobicContact CB-CB 4.45Å; L173-F178 HydrophobicContact CB-CD1 4.39Å; L173-F178 HydrophobicContact CD2-CB 4.41Å; L173-S179 CarbonylContact C-O 3.59Å; L173-S179 VanDerWaalsContact CA-O 3.25Å; L173-S179 WeakPolarHBondContact CA-O 3.44Å
174E96.9Very high96.5Very high74 Ų7434.6 Ų34.635%0.34620%0.195SC..EExtended strand (participates in β ladder)trans-101.2135.8174.8174.3158.2-164.700110.3R160 P177 F178 S179 K181R160-E174 IonicContact CZ-OE1 3.4Å; R160-E174 IonicContact NH1-OE1 3.8Å; R160-E174 IonicContact NH2-OE1 3.32Å; E174-P177 VanDerWaalsContact O-O 3.13Å; E174-F178 CarbonylContact O-C 3.54Å; E174-F178 VanDerWaalsContact O-CA 3.23Å; E174-F178 WeakPolarHBondContact O-CA 3.25Å; E174-S179 PolarHBondContact N-O 2.75Å; E174-S179 PolarHBondContact O-N 3.39Å; E174-K181 HydrophobicContact CB-CB 4.11Å; E174-K181 HydrophobicContact CB-CD 4.17Å; E174-K181 HydrophobicContact CB-CG 4.42Å; E174-K181 VanDerWaalsContact OE2-CD 3.28Å; E174-K181 WeakPolarHBondContact OE2-CD 3.42Å; E174-K181 VanDerWaalsContact OE2-CE 3.26Å; E174-K181 WeakPolarHBondContact OE2-CE 3.48Å; E174-K181 IonicContact OE2-NZ 2.69Å; E174-K181 PolarHBondContact OE2-NZ 2.94Å
175G94.4Very high96.3Very high13 Ų1341.4 Ų41.413%0.13423%0.227CC..THydrogen-bonded Turntrans-178.7-169.5178.200000112.6P177G175-P177 WeakPolarHBondContact CA-O 3.23Å
176P94.9Very high96.1Very high62 Ų6243.1 Ų43.140%0.40324%0.236SC..THydrogen-bonded Turncis-77.6151.3-1.232.1-35.9000113.7F178P176-F178 HydrophobicContact CB-CE2 4.24Å
177P96Very high96Very high97 Ų9741.6 Ų41.663%0.6323%0.228SC*.THydrogen-bonded Turncis-67.1144.2-10.830.8-34.9000110.7V138 E174 G175V138-P177 WeakPolarHBondContact O-CA 3.49Å; E174-P177 VanDerWaalsContact O-O 3.13Å; G175-P177 WeakPolarHBondContact CA-O 3.23Å
178F97.5Very high95.8Very high1 Ų148.4 Ų48.40%0.00426%0.257CS..BIsolated β-bridgetrans-76.2126.3-175.6-67.5-87.4000111.9V129 V138 G139 T140 F153 A161 L173 E174 P176V129-F178 HydrophobicContact CB-CB 4.47Å; V129-F178 HydrophobicContact CB-CD2 4.29Å; V129-F178 HydrophobicContact CG1-CD2 3.58Å; V129-F178 HydrophobicContact CG1-CE2 4.08Å; V129-F178 HydrophobicContact CG1-CG 4.36Å; V129-F178 HydrophobicContact CG2-CB 4.08Å; V129-F178 HydrophobicContact CG2-CD2 4.38Å; V129-F178 HydrophobicContact CG2-CG 4.38Å; V138-F178 WeakPolarHBondContact O-CD2 3.22Å; V138-F178 PolarHBondContact O-N 3.2Å; G139-F178 CarbonylContact C-O 3.44Å; G139-F178 VanDerWaalsContact C-O 3.28Å; G139-F178 WeakPolarHBondContact CA-O 3.39Å; T140-F178 PolarHBondContact N-O 3.07Å; F153-F178 HydrophobicContact CD1-CE1 4.1Å; F153-F178 AromaticContact CD1-CZ 3.87Å; F153-F178 HydrophobicContact CD1-CZ 3.87Å; F153-F178 HydrophobicContact CE1-CD1 4.33Å; F153-F178 HydrophobicContact CE1-CD2 4.23Å; F153-F178 AromaticContact CE1-CE1 3.77Å; F153-F178 HydrophobicContact CE1-CE1 3.77Å; F153-F178 AromaticContact CE1-CE2 3.65Å; F153-F178 HydrophobicContact CE1-CE2 3.65Å; F153-F178 AromaticContact CE1-CZ 3.38Å; F153-F178 HydrophobicContact CE1-CZ 3.38Å; F153-F178 HydrophobicContact CZ-CE2 4.27Å; F153-F178 HydrophobicContact CZ-CZ 4.39Å; A161-F178 HydrophobicContact CB-CD1 3.85Å; A161-F178 HydrophobicContact CB-CE1 4.06Å; L173-F178 HydrophobicContact CB-CB 4.45Å; L173-F178 HydrophobicContact CB-CD1 4.39Å; L173-F178 HydrophobicContact CD2-CB 4.41Å; E174-F178 CarbonylContact O-C 3.54Å; E174-F178 VanDerWaalsContact O-CA 3.23Å; E174-F178 WeakPolarHBondContact O-CA 3.25Å; P176-F178 HydrophobicContact CB-CE2 4.24Å
179S96.7Very high95.7Very high61 Ų6149.5 Ų49.543%0.42727%0.268SS..EExtended strand (participates in β ladder)trans-138.5153.6172.356.30000110.5L173 E174 K181L173-S179 CarbonylContact C-O 3.59Å; L173-S179 VanDerWaalsContact CA-O 3.25Å; L173-S179 WeakPolarHBondContact CA-O 3.44Å; E174-S179 PolarHBondContact N-O 2.75Å; E174-S179 PolarHBondContact O-N 3.39Å; S179-K181 PolarHBondContact O-N 2.96Å
180L96.9Very high95.7Very high61 Ų6152.2 Ų52.232%0.31928%0.279SS..EExtended strand (participates in β ladder)trans-52.6126.5174.2176.664.9000110.8T171T171-L180 HydrophobicContact CG2-CD1 3.14Å
181K96.6Very high95.7Very high93 Ų9352.2 Ų52.240%0.40428%0.279SS..EExtended strand (participates in β ladder)trans-107-58.5171.8-168.3-165.8-175.4142.30110.4F172 E174 S179F172-K181 HydrophobicContact CD1-CB 4.11Å; F172-K181 HydrophobicContact CD1-CD 3.92Å; F172-K181 HydrophobicContact CE1-CD 3.84Å; F172-K181 PolarHBondContact O-N 2.91Å; E174-K181 HydrophobicContact CB-CB 4.11Å; E174-K181 HydrophobicContact CB-CD 4.17Å; E174-K181 HydrophobicContact CB-CG 4.42Å; E174-K181 VanDerWaalsContact OE2-CD 3.28Å; E174-K181 WeakPolarHBondContact OE2-CD 3.42Å; E174-K181 VanDerWaalsContact OE2-CE 3.26Å; E174-K181 WeakPolarHBondContact OE2-CE 3.48Å; E174-K181 IonicContact OE2-NZ 2.69Å; E174-K181 PolarHBondContact OE2-NZ 2.94Å; S179-K181 PolarHBondContact O-N 2.96Å
182N95.7Very high95.8Very high62 Ų6252.4 Ų52.433%0.33228%0.28SS..EExtended strand (participates in β ladder)trans-137.9157.5-177.6-70.433.7000111F172 F184F172-N182 HydrophobicContact CB-CB 4.49Å; F172-N182 PolarHBondContact N-O 3.12Å; F172-N182 PolarHBondContact O-N 3.24Å; N182-F184 HydrophobicContact CB-CE1 4.24Å; N182-F184 HydrophobicContact CB-CE2 3.81Å; N182-F184 HydrophobicContact CB-CZ 3.56Å
183S95.4Very high95.8Very high53 Ų5352.5 Ų52.537%0.37128%0.28SS..EExtended strand (participates in β ladder)trans-131.6140.2167.9-62.70000110V170V170-S183 CarbonylContact O-C 3.58Å; V170-S183 WeakPolarHBondContact O-CA 2.98Å
184F95.6Very high95.8Very high31 Ų3152.4 Ų52.414%0.13628%0.28CS..EExtended strand (participates in β ladder)trans-125.8124.6-175.5-51.7-80.4000110.8L169 V170 F172 N182 N186 G220L169-F184 WeakPolarHBondContact CA-O 2.96Å; V170-F184 HydrophobicContact CB-CB 4.41Å; V170-F184 PolarHBondContact N-O 2.85Å; V170-F184 PolarHBondContact O-N 2.97Å; F172-F184 HydrophobicContact CB-CE2 4Å; N182-F184 HydrophobicContact CB-CE1 4.24Å; N182-F184 HydrophobicContact CB-CE2 3.81Å; N182-F184 HydrophobicContact CB-CZ 3.56Å; F184-N186 PolarHBondContact O-N 3.42Å; F184-G220 WeakPolarHBondContact CE2-O 3.49Å; F184-G220 VanDerWaalsContact CZ-C 3.4Å; F184-G220 WeakPolarHBondContact CZ-O 3.48Å
185Q95Very high95.9Very high144 Ų14450.3 Ų50.367%0.67327%0.269SS*.EExtended strand (participates in β ladder)trans-98.772.2177.5-165.517213.300110.8L169L169-Q185 HydrophobicContact CD2-CB 3.84Å; L169-Q185 HydrophobicContact CD2-CG 4.16Å
186N92.3Very high96Very high35 Ų3550 Ų5019%0.18726%0.264CS..  trans-91.2-15.5-176.1-68.8-22.5000113.8F184 C213 H215F184-N186 PolarHBondContact O-N 3.42Å; N186-C213 HydrophobicContact CB-CB 4.47Å; N186-H215 PolarHBondContact ND2-CE1 2.91Å; N186-H215 PolarHBondContact ND2-NE2 3.45Å
187H94.7Very high96Very high5 Ų547.2 Ų47.22%0.02325%0.246CC..SBendtrans-114.1144.8-176.5-67.3-84.1000111.6G189 V191 S205 D209 K211H187-G189 PolarHBondContact O-N 3.1Å; H187-V191 HydrophobicContact CB-CG2 4.2Å; H187-S205 PolarHBondContact NE2-OG 2.95Å; H187-D209 WeakPolarHBondContact CA-OD2 3.22Å; H187-D209 WeakPolarHBondContact CB-OD2 3.2Å; H187-D209 IonicContact CE1-OD1 2.87Å; H187-D209 IonicContact CG-OD1 3.58Å; H187-D209 IonicContact CG-OD2 3.95Å; H187-D209 IonicContact ND1-OD1 3.94Å; H187-D209 PolarHBondContact ND1-OD1 2.98Å; H187-D209 IonicContact ND1-OD2 3.14Å; H187-D209 PolarHBondContact ND1-OD2 2.83Å; H187-K211 PolarHBondContact CE1-O 2.73Å
188K91.4Very high95.8Very high193 Ų19346.4 Ų46.484%0.83924%0.236SC*.SBendtrans-85.318.5179.5-69.1-173.2176.4-177.70114D209K188-D209 HydrophobicContact CB-CB 4.48Å; K188-D209 PolarHBondContact N-OD2 3.03Å
189G92.6Very high95.5Very high23 Ų2350.8 Ų50.824%0.23726%0.259CS..SBendtrans177.9-159.8-175.100000110G168 H187 V191G168-G189 WeakPolarHBondContact CA-O 3.45Å; G168-G189 PolarHBondContact N-O 3.36Å; H187-G189 PolarHBondContact O-N 3.1Å; G189-V191 PolarHBondContact O-N 3.19Å
190F96.8Very high95.4Very high88 Ų8847.9 Ų47.939%0.38624%0.239SC..  trans-57131.4-173-55.3-11.9000111.9D166 N192 G207 T208D166-F190 VanDerWaalsContact CA-CD1 3.46Å; D166-F190 HydrophobicContact CB-CD1 3.74Å; D166-F190 HydrophobicContact CB-CE1 3.75Å; D166-F190 HydrophobicContact CB-CG 4.34Å; D166-F190 HydrophobicContact CB-CZ 4.35Å; D166-F190 WeakPolarHBondContact O-CD1 3.42Å; D166-F190 WeakPolarHBondContact O-CE1 3.16Å; D166-F190 WeakPolarHBondContact OD1-CG 3.46Å; F190-N192 PolarHBondContact O-N 3.33Å; F190-G207 CarbonylContact O-C 3.57Å; F190-G207 WeakPolarHBondContact O-CA 3.48Å; F190-T208 PolarHBondContact O-N 3.4Å
191V98.2Very high95.2Very high0 Ų047 Ų470%024%0.238CC..EExtended strand (participates in β ladder)trans-83108.3162.9-171.90000106.4N149 N165 V170 H187 G189 V194N149-V191 WeakPolarHBondContact CB-O 3.36Å; N149-V191 PolarHBondContact ND2-O 3.38Å; N149-V191 VanDerWaalsContact ND2-O 3.15Å; N165-V191 PolarHBondContact O-N 2.93Å; V170-V191 HydrophobicContact CG2-CG1 4.27Å; V170-V191 HydrophobicContact CG2-CG2 4.21Å; H187-V191 HydrophobicContact CB-CG2 4.2Å; G189-V191 PolarHBondContact O-N 3.19Å; V191-V194 HydrophobicContact CG1-CG1 3.81Å
192N98.2Very high95.1Very high4 Ų442.8 Ų42.82%0.02122%0.219CC..EExtended strand (participates in β ladder)trans-85.1-26.7-175-63-44.8000112F190 G206 T208 V235 Y236F190-N192 PolarHBondContact O-N 3.33Å; N192-G206 PolarHBondContact N-O 2.83Å; N192-T208 PolarHBondContact ND2-N 3.38Å; N192-T208 PolarHBondContact ND2-OG1 2.93Å; N192-T208 VanDerWaalsContact ND2-OG1 3.09Å; N192-V235 VanDerWaalsContact CB-O 3.26Å; N192-V235 WeakPolarHBondContact CB-O 3.48Å; N192-V235 PolarHBondContact ND2-O 3.21Å; N192-Y236 HydrophobicContact CB-CD1 4.31Å
193V98.5Very high95.2Very high1 Ų139.9 Ų39.91%0.00620%0.204CC..EExtended strand (participates in β ladder)trans-149138.3-175.961.50000111.9R195 S205 G206 V235 I238V193-R195 HydrophobicContact CG2-CG 3.9Å; V193-S205 CarbonylContact O-C 3.53Å; V193-S205 VanDerWaalsContact O-CA 3.31Å; V193-S205 WeakPolarHBondContact O-CA 3.31Å; V193-G206 PolarHBondContact N-O 2.98Å; V193-G206 PolarHBondContact O-N 2.93Å; V193-V235 HydrophobicContact CG1-CG1 4.37Å; V193-I238 HydrophobicContact CG1-CB 4.31Å; V193-I238 HydrophobicContact CG1-CD1 3.94Å; V193-I238 HydrophobicContact CG1-CG1 3.81Å; V193-I238 HydrophobicContact CG2-CB 4.27Å
194V98.5Very high95.3Very high0 Ų037.3 Ų37.30%019%0.186CC..EExtended strand (participates in β ladder)trans-131.8132.3166.1-65.70000109.5S150 I162 V170 V191 V204S150-V194 WeakPolarHBondContact O-CG2 3.17Å; S150-V194 PolarHBondContact OG-N 3.23Å; S150-V194 PolarHBondContact OG-O 3.21Å; I162-V194 HydrophobicContact CD1-CB 3.85Å; I162-V194 HydrophobicContact CD1-CG2 4.12Å; I162-V194 HydrophobicContact CG1-CB 4.18Å; I162-V194 HydrophobicContact CG1-CG2 3.9Å; V170-V194 HydrophobicContact CG1-CG1 4.5Å; V191-V194 HydrophobicContact CG1-CG1 3.81Å; V194-V204 CarbonylContact C-O 3.31Å; V194-V204 WeakPolarHBondContact CA-O 3.48Å
195R98.1Very high95.4Very high29 Ų2935.9 Ų35.911%0.10918%0.18CC..EExtended strand (participates in β ladder)trans-143.2134179.7-65.7-66172.2-117.19.2112D106 S150 V151 D152 V193 F203 V204 I238 F240D106-R195 IonicContact OD1-NH2 2.67Å; D106-R195 IonicContact OD2-CZ 2.72Å; D106-R195 IonicContact OD2-NH1 2.79Å; D106-R195 PolarHBondContact OD2-NH1 2.52Å; D106-R195 IonicContact OD2-NH2 3.51Å; D106-R195 PolarHBondContact OD2-NH2 3.48Å; S150-R195 PolarHBondContact OG-NH1 3.33Å; V151-R195 PolarHBondContact O-NH1 2.93Å; D152-R195 WeakPolarHBondContact OD2-CA 3.5Å; V193-R195 HydrophobicContact CG2-CG 3.9Å; R195-F203 CarbonylContact O-C 3.46Å; R195-F203 VanDerWaalsContact O-CA 3.26Å; R195-F203 WeakPolarHBondContact O-CA 3.14Å; R195-F203 VanDerWaalsContact O-CB 3.26Å; R195-F203 WeakPolarHBondContact O-CB 3.23Å; R195-V204 PolarHBondContact N-O 2.87Å; R195-V204 PolarHBondContact O-N 2.93Å; R195-I238 WeakPolarHBondContact CG-O 3.49Å; R195-F240 HydrophobicContact CB-CD2 4.01Å; R195-F240 HydrophobicContact CB-CE2 3.84Å; R195-F240 WeakPolarHBondContact O-CE2 3.37Å
196Y97.3Very high95.5Very high7 Ų729 Ų293%0.02715%0.148CC..EExtended strand (participates in β ladder)trans-74.8145.4168.6-90.4-79.8000111D152 F153 R154 R160 I162 F172 F203 G217 F240D152-Y196 HydrophobicContact CB-CD2 4.16Å; D152-Y196 PolarHBondContact OD2-N 3.03Å; F153-Y196 WeakPolarHBondContact O-CD2 3.47Å; R154-Y196 HydrophobicContact CB-CD1 4.03Å; R154-Y196 HydrophobicContact CB-CD2 4.29Å; R154-Y196 HydrophobicContact CB-CE1 3.68Å; R154-Y196 HydrophobicContact CB-CE2 3.94Å; R154-Y196 HydrophobicContact CB-CG 4.32Å; R154-Y196 HydrophobicContact CG-CD1 4Å; R154-Y196 HydrophobicContact CG-CE1 3.75Å; R154-Y196 VanDerWaalsContact N-CD2 3.33Å; R154-Y196 VanDerWaalsContact N-CE2 3.34Å; R160-Y196 VanDerWaalsContact CB-OH 3.27Å; R160-Y196 WeakPolarHBondContact CB-OH 3.11Å; I162-Y196 HydrophobicContact CB-CE2 4.13Å; I162-Y196 HydrophobicContact CD1-CD2 3.54Å; I162-Y196 HydrophobicContact CD1-CE2 3.53Å; I162-Y196 HydrophobicContact CD1-CG 4.34Å; I162-Y196 HydrophobicContact CG1-CD2 3.86Å; I162-Y196 HydrophobicContact CG1-CE2 3.57Å; I162-Y196 HydrophobicContact CG2-CE2 3.64Å; F172-Y196 VanDerWaalsContact CE2-OH 3.32Å; F172-Y196 WeakPolarHBondContact CE2-OH 3.3Å; Y196-F203 HydrophobicContact CD1-CB 3.74Å; Y196-F203 HydrophobicContact CD1-CD1 4.39Å; Y196-F203 HydrophobicContact CD2-CB 4.33Å; Y196-F203 HydrophobicContact CE1-CB 3.97Å; Y196-F203 AromaticContact CE1-CD1 3.74Å; Y196-F203 HydrophobicContact CE1-CD1 3.74Å; Y196-F203 HydrophobicContact CE1-CG 4.3Å; Y196-F203 HydrophobicContact CE2-CD1 4.49Å; Y196-F203 HydrophobicContact CG-CB 3.93Å; Y196-F203 AromaticContact CZ-CD1 3.79Å; Y196-G217 PolarHBondContact OH-O 3.16Å; Y196-F240 WeakPolarHBondContact O-CD2 3.45Å
197S94.4Very high95.7Very high4 Ų427.3 Ų27.33%0.02814%0.139CC..  trans-70.2153.2159.260.80000110.5P155 N199 G200 F202P155-S197 WeakPolarHBondContact CG-O 3.28Å; S197-N199 VanDerWaalsContact C-N 3.25Å; S197-N199 PolarHBondContact O-N 3.4Å; S197-N199 PolarHBondContact OG-OD1 3.03Å; S197-G200 WeakPolarHBondContact O-CA 3.11Å; S197-G200 PolarHBondContact O-N 3.18Å; S197-F202 VanDerWaalsContact CB-CE2 3.45Å; S197-F202 PolarHBondContact N-O 2.72Å; S197-F202 WeakPolarHBondContact OG-CE1 3.5Å; S197-F202 VanDerWaalsContact OG-CZ 3.31Å; S197-F202 WeakPolarHBondContact OG-CZ 3.38Å; S197-F202 PolarHBondContact OG-N 2.82Å; S197-F202 PolarHBondContact OG-O 3.29Å
198L91.7Very high95.8Very high80 Ų8030.1 Ų30.142%0.41916%0.156SC..THydrogen-bonded Turntrans-71.1-20.3-170.7-63.4173.5000114.3P155 G200 F240 S241 R242P155-L198 WeakPolarHBondContact CG-O 3.18Å; L198-G200 VanDerWaalsContact C-N 3.29Å; L198-F240 HydrophobicContact CG-CB 4.36Å; L198-S241 VanDerWaalsContact CD1-C 3.5Å; L198-S241 WeakPolarHBondContact CD1-O 3.45Å; L198-R242 HydrophobicContact CD1-CB 3.87Å; L198-R242 HydrophobicContact CD1-CG 3.47Å; L198-R242 VanDerWaalsContact CD1-CG 3.47Å
199N91.2Very high96Very high92 Ų9222.9 Ų22.949%0.49213%0.127SC..THydrogen-bonded Turntrans-85.8-2.1169.967.211.3000112.6V156 S197 S201V156-N199 WeakPolarHBondContact CG2-O 3.5Å; S197-N199 VanDerWaalsContact C-N 3.25Å; S197-N199 PolarHBondContact O-N 3.4Å; S197-N199 PolarHBondContact OG-OD1 3.03Å; N199-S201 PolarHBondContact O-N 3.03Å; N199-S201 VanDerWaalsContact O-N 3.15Å; N199-S201 VanDerWaalsContact OD1-CB 3.27Å; N199-S201 WeakPolarHBondContact OD1-CB 3.28Å; N199-S201 PolarHBondContact OD1-N 2.82Å; N199-S201 PolarHBondContact OD1-OG 3.19Å
200G93.9Very high96.2Very high0 Ų021.9 Ų21.90%012%0.116CC..SBendtrans62.116.1-17900000115.3R154 S197 L198 F202R154-G200 PolarHBondContact NE-O 2.86Å; R154-G200 PolarHBondContact NH2-O 3.33Å; S197-G200 WeakPolarHBondContact O-CA 3.11Å; S197-G200 PolarHBondContact O-N 3.18Å; L198-G200 VanDerWaalsContact C-N 3.29Å; G200-F202 VanDerWaalsContact C-N 3.31Å
201S93.5Very high96.2Very high43 Ų4320 Ų2030%0.30111%0.107SC..SBendtrans-76.1-22.1-177.2-65.30000113N199 G217N199-S201 PolarHBondContact O-N 3.03Å; N199-S201 VanDerWaalsContact O-N 3.15Å; N199-S201 VanDerWaalsContact OD1-CB 3.27Å; N199-S201 WeakPolarHBondContact OD1-CB 3.28Å; N199-S201 PolarHBondContact OD1-N 2.82Å; N199-S201 PolarHBondContact OD1-OG 3.19Å; S201-G217 PolarHBondContact O-N 2.93Å
202F95Very high96.1Very high5 Ų520 Ų202%0.02211%0.107CC..EExtended strand (participates in β ladder)trans-158.9168.3178.360.1-90.3000109.2S197 G200 V204 L214 H215 F240 V261 K264S197-F202 VanDerWaalsContact CB-CE2 3.45Å; S197-F202 PolarHBondContact N-O 2.72Å; S197-F202 WeakPolarHBondContact OG-CE1 3.5Å; S197-F202 VanDerWaalsContact OG-CZ 3.31Å; S197-F202 WeakPolarHBondContact OG-CZ 3.38Å; S197-F202 PolarHBondContact OG-N 2.82Å; S197-F202 PolarHBondContact OG-O 3.29Å; G200-F202 VanDerWaalsContact C-N 3.31Å; F202-V204 HydrophobicContact CD2-CG2 4.27Å; F202-V204 HydrophobicContact CE2-CG2 4.36Å; F202-L214 HydrophobicContact CB-CD1 4.03Å; F202-L214 HydrophobicContact CD2-CD1 3.25Å; F202-L214 HydrophobicContact CE2-CD1 3.96Å; F202-L214 HydrophobicContact CG-CD1 3.79Å; F202-H215 CarbonylContact C-O 3.57Å; F202-H215 WeakPolarHBondContact CA-O 3.22Å; F202-H215 WeakPolarHBondContact CB-O 3.32Å; F202-F240 AromaticContact CE2-CE1 3.63Å; F202-F240 HydrophobicContact CE2-CE1 3.63Å; F202-F240 AromaticContact CE2-CZ 3.79Å; F202-F240 HydrophobicContact CE2-CZ 3.79Å; F202-F240 HydrophobicContact CZ-CE1 4.08Å; F202-V261 HydrophobicContact CE1-CG1 3.7Å; F202-V261 HydrophobicContact CE2-CG1 4Å; F202-V261 HydrophobicContact CZ-CB 4.48Å; F202-V261 HydrophobicContact CZ-CG1 3.08Å; F202-K264 HydrophobicContact CD1-CG 4.38Å
203F96.7Very high96Very high0 Ų019.8 Ų19.80%011%0.106CC..EExtended strand (participates in β ladder)trans-134.5165.8166.166.8-95.9000109.9I162 V170 F172 R195 Y196 H215 D216I162-F203 HydrophobicContact CD1-CB 3.62Å; I162-F203 HydrophobicContact CD1-CD1 4.19Å; I162-F203 HydrophobicContact CD1-CD2 3.54Å; I162-F203 HydrophobicContact CD1-CE2 4.22Å; I162-F203 HydrophobicContact CD1-CG 3.53Å; I162-F203 HydrophobicContact CG2-CD1 4.01Å; I162-F203 HydrophobicContact CG2-CD2 4.43Å; I162-F203 HydrophobicContact CG2-CE1 3.76Å; I162-F203 HydrophobicContact CG2-CE2 4.23Å; I162-F203 HydrophobicContact CG2-CG 4.33Å; I162-F203 HydrophobicContact CG2-CZ 3.88Å; V170-F203 HydrophobicContact CG1-CE2 3.64Å; V170-F203 HydrophobicContact CG1-CZ 4.03Å; F172-F203 AromaticContact CD2-CE1 3.95Å; F172-F203 HydrophobicContact CD2-CE1 3.95Å; F172-F203 HydrophobicContact CD2-CZ 4.42Å; F172-F203 HydrophobicContact CE2-CE1 4.15Å; R195-F203 CarbonylContact O-C 3.46Å; R195-F203 VanDerWaalsContact O-CA 3.26Å; R195-F203 WeakPolarHBondContact O-CA 3.14Å; R195-F203 VanDerWaalsContact O-CB 3.26Å; R195-F203 WeakPolarHBondContact O-CB 3.23Å; Y196-F203 HydrophobicContact CD1-CB 3.74Å; Y196-F203 HydrophobicContact CD1-CD1 4.39Å; Y196-F203 HydrophobicContact CD2-CB 4.33Å; Y196-F203 HydrophobicContact CE1-CB 3.97Å; Y196-F203 AromaticContact CE1-CD1 3.74Å; Y196-F203 HydrophobicContact CE1-CD1 3.74Å; Y196-F203 HydrophobicContact CE1-CG 4.3Å; Y196-F203 HydrophobicContact CE2-CD1 4.49Å; Y196-F203 HydrophobicContact CG-CB 3.93Å; Y196-F203 AromaticContact CZ-CD1 3.79Å; F203-H215 HydrophobicContact CD1-CB 3.85Å; F203-H215 HydrophobicContact CD2-CB 3.75Å; F203-H215 HydrophobicContact CE1-CB 3.48Å; F203-H215 VanDerWaalsContact CE1-CB 3.48Å; F203-H215 HydrophobicContact CE2-CB 3.35Å; F203-H215 AromaticContact CE2-CD2 3.56Å; F203-H215 AromaticContact CE2-CG 3.3Å; F203-H215 AromaticContact CE2-ND1 3.71Å; F203-H215 HydrophobicContact CG-CB 3.98Å; F203-H215 HydrophobicContact CZ-CB 3.21Å; F203-H215 AromaticContact CZ-CG 3.43Å; F203-H215 VanDerWaalsContact CZ-CG 3.43Å; F203-H215 AromaticContact CZ-ND1 3.57Å; F203-H215 PolarHBondContact N-O 2.98Å; F203-H215 PolarHBondContact O-N 2.78Å; F203-D216 WeakPolarHBondContact CE1-O 3.08Å
204V97.1Very high95.9Very high0 Ų019.7 Ų19.70%011%0.106CC..EExtended strand (participates in β ladder)trans-127.6138.7-177.1178.30000109.9V194 R195 F202 I212 C213 L214 I238 F240V194-V204 CarbonylContact C-O 3.31Å; V194-V204 WeakPolarHBondContact CA-O 3.48Å; R195-V204 PolarHBondContact N-O 2.87Å; R195-V204 PolarHBondContact O-N 2.93Å; F202-V204 HydrophobicContact CD2-CG2 4.27Å; F202-V204 HydrophobicContact CE2-CG2 4.36Å; V204-I212 HydrophobicContact CG1-CG2 3.22Å; V204-C213 CarbonylContact C-O 3.57Å; V204-C213 VanDerWaalsContact CA-O 3.28Å; V204-C213 WeakPolarHBondContact CA-O 3.47Å; V204-L214 HydrophobicContact CG2-CD1 3.54Å; V204-I238 HydrophobicContact CB-CD1 4.39Å; V204-I238 HydrophobicContact CG1-CD1 3.5Å; V204-I238 VanDerWaalsContact CG1-CD1 3.5Å; V204-F240 HydrophobicContact CB-CZ 4.16Å; V204-F240 HydrophobicContact CG2-CZ 3.72Å
205S97.9Very high95.8Very high0 Ų019.7 Ų19.70%011%0.106CC..EExtended strand (participates in β ladder)trans-113.2143.4170.864.80000111.3H187 V193 I212 C213 H215H187-S205 PolarHBondContact NE2-OG 2.95Å; V193-S205 CarbonylContact O-C 3.53Å; V193-S205 VanDerWaalsContact O-CA 3.31Å; V193-S205 WeakPolarHBondContact O-CA 3.31Å; S205-I212 CarbonylContact O-C 3.59Å; S205-I212 VanDerWaalsContact O-CA 3.3Å; S205-I212 WeakPolarHBondContact O-CA 3.39Å; S205-C213 PolarHBondContact N-O 2.86Å; S205-C213 PolarHBondContact O-N 3.07Å; S205-C213 WeakPolarHBondContact OG-CB 3.36Å; S205-H215 PolarHBondContact OG-NE2 3.24Å
206G97.6Very high95.6Very high0 Ų019.4 Ų19.40%011%0.107CC..EExtended strand (participates in β ladder)trans-127.7136.5175.800000111.2N192 V193 K211N192-G206 PolarHBondContact N-O 2.83Å; V193-G206 PolarHBondContact N-O 2.98Å; V193-G206 PolarHBondContact O-N 2.93Å; G206-K211 WeakPolarHBondContact CA-O 3.24Å
207G97Very high95.5Very high0 Ų019 Ų190%011%0.105CC..EExtended strand (participates in β ladder)trans-127.6170.2-172.700000115.2F190 D209 G210 K211 G234 V235F190-G207 CarbonylContact O-C 3.57Å; F190-G207 WeakPolarHBondContact O-CA 3.48Å; G207-D209 PolarHBondContact O-N 2.9Å; G207-G210 PolarHBondContact O-N 2.91Å; G207-G210 VanDerWaalsContact O-N 3.1Å; G207-K211 PolarHBondContact N-O 2.86Å; G207-G234 WeakPolarHBondContact O-CA 3.48Å; G207-V235 PolarHBondContact O-N 3.34Å
208T96.6Very high95.6Very high63 Ų6323.5 Ų23.539%0.38713%0.126SC..THydrogen-bonded Turntrans-64-19.9175-64.70000113F190 N192 G210 G234F190-T208 PolarHBondContact O-N 3.4Å; N192-T208 PolarHBondContact ND2-N 3.38Å; N192-T208 PolarHBondContact ND2-OG1 2.93Å; N192-T208 VanDerWaalsContact ND2-OG1 3.09Å; T208-G210 PolarHBondContact O-N 2.83Å; T208-G234 WeakPolarHBondContact O-CA 3.14Å
209D95.4Very high95.8Very high42 Ų4221.5 Ų21.523%0.22512%0.118CC..THydrogen-bonded Turntrans-75.33.8172.957.47.1000114.3H187 K188 G207 K211H187-D209 WeakPolarHBondContact CA-OD2 3.22Å; H187-D209 WeakPolarHBondContact CB-OD2 3.2Å; H187-D209 IonicContact CE1-OD1 2.87Å; H187-D209 IonicContact CG-OD1 3.58Å; H187-D209 IonicContact CG-OD2 3.95Å; H187-D209 IonicContact ND1-OD1 3.94Å; H187-D209 PolarHBondContact ND1-OD1 2.98Å; H187-D209 IonicContact ND1-OD2 3.14Å; H187-D209 PolarHBondContact ND1-OD2 2.83Å; K188-D209 HydrophobicContact CB-CB 4.48Å; K188-D209 PolarHBondContact N-OD2 3.03Å; G207-D209 PolarHBondContact O-N 2.9Å; D209-K211 HydrophobicContact CB-CG 4.35Å; D209-K211 PolarHBondContact O-N 2.99Å; D209-K211 WeakPolarHBondContact OD1-CB 3.3Å; D209-K211 PolarHBondContact OD1-N 2.85Å; D209-K211 WeakPolarHBondContact OD2-CD 3.36Å
210G96.4Very high96Very high1 Ų117.1 Ų17.11%0.0110%0.095CC..SBendtrans74.25179.400000113.8G207 T208 A230 H231 G233G207-G210 PolarHBondContact O-N 2.91Å; G207-G210 VanDerWaalsContact O-N 3.1Å; T208-G210 PolarHBondContact O-N 2.83Å; G210-A230 VanDerWaalsContact O-CB 3.28Å; G210-A230 WeakPolarHBondContact O-CB 3.26Å; G210-A230 PolarHBondContact O-N 3.41Å; G210-A230 VanDerWaalsContact O-N 3.12Å; G210-H231 PolarHBondContact O-N 2.89Å; G210-G233 WeakPolarHBondContact CA-O 3.5Å
211K96.2Very high96.1Very high48 Ų4822.7 Ų22.721%0.20912%0.121CC..  trans-85.1150.6-179.7-61.9-177.7171.8-143.70111.6H187 G206 G207 D209 E225H187-K211 PolarHBondContact CE1-O 2.73Å; G206-K211 WeakPolarHBondContact CA-O 3.24Å; G207-K211 PolarHBondContact N-O 2.86Å; D209-K211 HydrophobicContact CB-CG 4.35Å; D209-K211 PolarHBondContact O-N 2.99Å; D209-K211 WeakPolarHBondContact OD1-CB 3.3Å; D209-K211 PolarHBondContact OD1-N 2.85Å; D209-K211 WeakPolarHBondContact OD2-CD 3.36Å; K211-E225 WeakPolarHBondContact CD-OE1 3.43Å; K211-E225 WeakPolarHBondContact CE-OE1 3.37Å; K211-E225 IonicContact NZ-OE1 2.65Å; K211-E225 PolarHBondContact NZ-OE1 3.48Å; K211-E225 IonicContact NZ-OE2 3.3Å; K211-E225 PolarHBondContact NZ-OE2 2.96Å
212I97.2Very high96.1Very high0 Ų024.4 Ų24.40%012%0.123CC..EExtended strand (participates in β ladder)trans-121.7119.7166.8-65.3179.9000107.2V204 S205 V226 A230 V235 I238 W259 L266V204-I212 HydrophobicContact CG1-CG2 3.22Å; S205-I212 CarbonylContact O-C 3.59Å; S205-I212 VanDerWaalsContact O-CA 3.3Å; S205-I212 WeakPolarHBondContact O-CA 3.39Å; I212-V226 HydrophobicContact CB-CB 4.17Å; I212-V226 HydrophobicContact CG2-CB 4.31Å; I212-V226 HydrophobicContact CG2-CG2 4.35Å; I212-V226 PolarHBondContact O-N 3.16Å; I212-A230 HydrophobicContact CB-CB 3.97Å; I212-A230 HydrophobicContact CD1-CB 3.85Å; I212-A230 HydrophobicContact CG1-CB 3.68Å; I212-V235 HydrophobicContact CD1-CG1 4.45Å; I212-V235 HydrophobicContact CD1-CG2 4.38Å; I212-V235 HydrophobicContact CG1-CG1 4.33Å; I212-V235 HydrophobicContact CG1-CG2 3.98Å; I212-I238 HydrophobicContact CD1-CD1 4.47Å; I212-I238 HydrophobicContact CG1-CD1 4.4Å; I212-I238 HydrophobicContact CG2-CD1 4.3Å; I212-W259 HydrophobicContact CD1-CH2 4.42Å; I212-W259 HydrophobicContact CD1-CZ2 3.77Å; I212-L266 HydrophobicContact CG2-CD2 3.88Å
213C95.8Very high96Very high0 Ų027.9 Ų27.90%014%0.141CC..EExtended strand (participates in β ladder)trans-108.8135.4178.1-71.60000110.3N186 V204 S205N186-C213 HydrophobicContact CB-CB 4.47Å; V204-C213 CarbonylContact C-O 3.57Å; V204-C213 VanDerWaalsContact CA-O 3.28Å; V204-C213 WeakPolarHBondContact CA-O 3.47Å; S205-C213 PolarHBondContact N-O 2.86Å; S205-C213 PolarHBondContact O-N 3.07Å; S205-C213 WeakPolarHBondContact OG-CB 3.36Å
214L95.5Very high95.8Very high0 Ų029.6 Ų29.60%015%0.153CC..EExtended strand (participates in β ladder)trans-101.6135.9177.8-175.366.3000109.5F202 V204 L223 S224 K264F202-L214 HydrophobicContact CB-CD1 4.03Å; F202-L214 HydrophobicContact CD2-CD1 3.25Å; F202-L214 HydrophobicContact CE2-CD1 3.96Å; F202-L214 HydrophobicContact CG-CD1 3.79Å; V204-L214 HydrophobicContact CG2-CD1 3.54Å; L214-L223 HydrophobicContact CG-CB 4.37Å; L214-L223 HydrophobicContact CG-CD1 4.34Å; L214-L223 PolarHBondContact O-N 3.15Å; L214-S224 PolarHBondContact N-O 2.8Å; L214-S224 PolarHBondContact O-N 2.63Å; L214-K264 WeakPolarHBondContact CD2-O 3.34Å
215H96.4Very high95.6Very high0 Ų032.5 Ų32.50%017%0.167CC..EExtended strand (participates in β ladder)trans-132146-174.6-68-112.1000112N186 F202 F203 S205 G220 E221N186-H215 PolarHBondContact ND2-CE1 2.91Å; N186-H215 PolarHBondContact ND2-NE2 3.45Å; F202-H215 CarbonylContact C-O 3.57Å; F202-H215 WeakPolarHBondContact CA-O 3.22Å; F202-H215 WeakPolarHBondContact CB-O 3.32Å; F203-H215 HydrophobicContact CD1-CB 3.85Å; F203-H215 HydrophobicContact CD2-CB 3.75Å; F203-H215 HydrophobicContact CE1-CB 3.48Å; F203-H215 VanDerWaalsContact CE1-CB 3.48Å; F203-H215 HydrophobicContact CE2-CB 3.35Å; F203-H215 AromaticContact CE2-CD2 3.56Å; F203-H215 AromaticContact CE2-CG 3.3Å; F203-H215 AromaticContact CE2-ND1 3.71Å; F203-H215 HydrophobicContact CG-CB 3.98Å; F203-H215 HydrophobicContact CZ-CB 3.21Å; F203-H215 AromaticContact CZ-CG 3.43Å; F203-H215 VanDerWaalsContact CZ-CG 3.43Å; F203-H215 AromaticContact CZ-ND1 3.57Å; F203-H215 PolarHBondContact N-O 2.98Å; F203-H215 PolarHBondContact O-N 2.78Å; S205-H215 PolarHBondContact OG-NE2 3.24Å; H215-G220 PolarHBondContact ND1-O 3.14Å; H215-E221 CarbonylContact C-O 3.59Å; H215-E221 WeakPolarHBondContact CA-O 3.46Å
216D95.2Very high95.1Very high22 Ų2233 Ų3312%0.11817%0.17CC..EExtended strand (participates in β ladder)trans-63.4136.8173-173.5-87.7000111.1F203 E218 S219 G220 E221 L223 K264F203-D216 WeakPolarHBondContact CE1-O 3.08Å; D216-E218 VanDerWaalsContact C-N 3.32Å; D216-E218 PolarHBondContact O-N 3.21Å; D216-E218 PolarHBondContact OD1-N 2.86Å; D216-S219 WeakPolarHBondContact CB-OG 3.3Å; D216-S219 PolarHBondContact OD1-N 2.94Å; D216-S219 PolarHBondContact OD1-OG 3.2Å; D216-G220 VanDerWaalsContact O-CA 3.22Å; D216-G220 WeakPolarHBondContact O-CA 3.17Å; D216-G220 PolarHBondContact O-N 2.7Å; D216-E221 PolarHBondContact N-O 3.27Å; D216-L223 HydrophobicContact CB-CD1 4.29Å; D216-L223 HydrophobicContact CB-CD2 4.15Å; D216-L223 HydrophobicContact CB-CG 4.23Å; D216-K264 IonicContact OD2-NZ 3.6Å; D216-K264 PolarHBondContact OD2-NZ 2.92Å
217G95.3Very high93.8Very high0 Ų034.9 Ų34.90%019%0.189CC..THydrogen-bonded Turntrans-73.9-25-171.700000113.8R154 Y196 S201R154-G217 WeakPolarHBondContact CD-O 3.37Å; Y196-G217 PolarHBondContact OH-O 3.16Å; S201-G217 PolarHBondContact O-N 2.93Å
218E95.6Very high92.8Very high98 Ų9840.7 Ų40.746%0.45823%0.23SC..THydrogen-bonded Turntrans-104.4-36.6-173.5-177.9165.6-165.100113.1P158 R160 F172 D216P158-E218 HydrophobicContact CG-CG 4.32Å; P158-E218 WeakPolarHBondContact CG-OE1 3.39Å; R160-E218 PolarHBondContact NE-O 3.22Å; F172-E218 WeakPolarHBondContact CZ-O 3.29Å; D216-E218 VanDerWaalsContact C-N 3.32Å; D216-E218 PolarHBondContact O-N 3.21Å; D216-E218 PolarHBondContact OD1-N 2.86Å
219S95.5Very high92.2Very high38 Ų3841.1 Ų41.127%0.26623%0.233SC..THydrogen-bonded Turntrans-92.7-27.4176.176.20000113.7D216 E221D216-S219 WeakPolarHBondContact CB-OG 3.3Å; D216-S219 PolarHBondContact OD1-N 2.94Å; D216-S219 PolarHBondContact OD1-OG 3.2Å; S219-E221 VanDerWaalsContact C-N 3.28Å; S219-E221 PolarHBondContact OG-N 2.93Å
220G95.8Very high92.1Very high0 Ų039.3 Ų39.30%022%0.224CC..  trans84.6-8.8-175.300000115.4F184 H215 D216F184-G220 WeakPolarHBondContact CE2-O 3.49Å; F184-G220 VanDerWaalsContact CZ-C 3.4Å; F184-G220 WeakPolarHBondContact CZ-O 3.48Å; H215-G220 PolarHBondContact ND1-O 3.14Å; D216-G220 VanDerWaalsContact O-CA 3.22Å; D216-G220 WeakPolarHBondContact O-CA 3.17Å; D216-G220 PolarHBondContact O-N 2.7Å
221E95.6Very high92.2Very high117 Ų11739.3 Ų39.355%0.54722%0.224SC..  trans-64.3145.4-175.5-66.1-177.7156.800112.4H215 D216 S219 L223H215-E221 CarbonylContact C-O 3.59Å; H215-E221 WeakPolarHBondContact CA-O 3.46Å; D216-E221 PolarHBondContact N-O 3.27Å; S219-E221 VanDerWaalsContact C-N 3.28Å; S219-E221 PolarHBondContact OG-N 2.93Å; E221-L223 PolarHBondContact O-N 2.91Å
222K94.7Very high92.2Very high78 Ų7845.6 Ų45.634%0.33925%0.254SS..EExtended strand (participates in β ladder)trans-66.6122.4175.2-172.9-175.1-179.6172.50109.6E225K222-E225 IonicContact NZ-OE2 3.55Å; K222-E225 PolarHBondContact NZ-OE2 3.27Å
223L93.4Very high92.1Very high79 Ų7946.5 Ų46.541%0.41426%0.263SS..EExtended strand (participates in β ladder)trans-87.8-47.5173.7-64175.8000111.3L214 D216 E221 K264L214-L223 HydrophobicContact CG-CB 4.37Å; L214-L223 HydrophobicContact CG-CD1 4.34Å; L214-L223 PolarHBondContact O-N 3.15Å; D216-L223 HydrophobicContact CB-CD1 4.29Å; D216-L223 HydrophobicContact CB-CD2 4.15Å; D216-L223 HydrophobicContact CB-CG 4.23Å; E221-L223 PolarHBondContact O-N 2.91Å; L223-K264 HydrophobicContact CD1-CB 4.03Å; L223-K264 HydrophobicContact CD1-CD 4.15Å
224S92.4Very high92.2Very high35 Ų3546.8 Ų46.825%0.24527%0.267CS..EExtended strand (participates in β ladder)trans-159.9171.1-176.466.30000112.6L214L214-S224 PolarHBondContact N-O 2.8Å; L214-S224 PolarHBondContact O-N 2.63Å
225E92.2Very high92.3Very high61 Ų6146.8 Ų46.829%0.28527%0.267SS..EExtended strand (participates in β ladder)trans-121.1135170.7-174.5171.2142.700108.5K211 K222K211-E225 WeakPolarHBondContact CD-OE1 3.43Å; K211-E225 WeakPolarHBondContact CE-OE1 3.37Å; K211-E225 IonicContact NZ-OE1 2.65Å; K211-E225 PolarHBondContact NZ-OE1 3.48Å; K211-E225 IonicContact NZ-OE2 3.3Å; K211-E225 PolarHBondContact NZ-OE2 2.96Å; K222-E225 IonicContact NZ-OE2 3.55Å; K222-E225 PolarHBondContact NZ-OE2 3.27Å
226V86.5Confident92.4Very high12 Ų1247.9 Ų47.97%0.07327%0.271CS..EExtended strand (participates in β ladder)trans-103.2111.4-172.4-178.10000108.6I212 A230 W259 L266I212-V226 HydrophobicContact CB-CB 4.17Å; I212-V226 HydrophobicContact CG2-CB 4.31Å; I212-V226 HydrophobicContact CG2-CG2 4.35Å; I212-V226 PolarHBondContact O-N 3.16Å; V226-A230 WeakPolarHBondContact O-CA 3.36Å; V226-A230 WeakPolarHBondContact O-CB 3.47Å; V226-W259 HydrophobicContact CG1-CE3 3.79Å; V226-W259 HydrophobicContact CG1-CH2 3.87Å; V226-W259 HydrophobicContact CG1-CZ3 3.25Å; V226-L266 HydrophobicContact CG1-CD2 4.43Å; V226-L266 HydrophobicContact CG2-CB 3.8Å; V226-L266 HydrophobicContact CG2-CD2 3.99Å; V226-L266 HydrophobicContact CG2-CG 4.36Å
227G71.3Confident92.6Very high38 Ų3847.1 Ų47.139%0.39227%0.267SS..SBendtrans70.9153.6-177.800000113.7
228S75.4Confident92.7Very high123 Ų12347.3 Ų47.386%0.8627%0.268SS*.THydrogen-bonded Turntrans-128.764.7-178.4-59.20000111.1
229P84.8Confident92.8Very high71 Ų7143.3 Ų43.346%0.46125%0.252SS..THydrogen-bonded Turncis-94.3166.77.136.4-36000115H231P229-H231 VanDerWaalsContact C-N 3.32Å; P229-H231 VanDerWaalsContact CB-O 3.3Å; P229-H231 WeakPolarHBondContact CB-O 3.21Å; P229-H231 WeakPolarHBondContact CG-O 3.45Å
230A93.7Very high92.9Very high4 Ų442.4 Ų42.43%0.03324%0.243CC..SBendtrans-64-39.1175.900000111.8G210 I212 V226 K257 W259G210-A230 VanDerWaalsContact O-CB 3.28Å; G210-A230 WeakPolarHBondContact O-CB 3.26Å; G210-A230 PolarHBondContact O-N 3.41Å; G210-A230 VanDerWaalsContact O-N 3.12Å; I212-A230 HydrophobicContact CB-CB 3.97Å; I212-A230 HydrophobicContact CD1-CB 3.85Å; I212-A230 HydrophobicContact CG1-CB 3.68Å; V226-A230 WeakPolarHBondContact O-CA 3.36Å; V226-A230 WeakPolarHBondContact O-CB 3.47Å; A230-K257 PolarHBondContact O-NZ 3.43Å; A230-W259 HydrophobicContact CB-CH2 4.24Å
231H97.2Very high92.8Very high2 Ų243 Ų431%0.00925%0.247CC..SBendtrans-133.5153.5177.4-82.5-90.7000109.6G210 P229 G233 V235 S249 S251 D253 S255 K257G210-H231 PolarHBondContact O-N 2.89Å; P229-H231 VanDerWaalsContact C-N 3.32Å; P229-H231 VanDerWaalsContact CB-O 3.3Å; P229-H231 WeakPolarHBondContact CB-O 3.21Å; P229-H231 WeakPolarHBondContact CG-O 3.45Å; H231-G233 WeakPolarHBondContact CB-O 3.47Å; H231-G233 PolarHBondContact O-N 3.37Å; H231-V235 HydrophobicContact CB-CG2 4.12Å; H231-S249 PolarHBondContact NE2-OG 3.04Å; H231-S251 WeakPolarHBondContact ND1-CB 3.18Å; H231-D253 VanDerWaalsContact CB-OD2 3.32Å; H231-D253 WeakPolarHBondContact CB-OD2 3.13Å; H231-D253 IonicContact CE1-OD2 3.89Å; H231-D253 IonicContact CG-OD2 2.7Å; H231-D253 IonicContact ND1-OD1 3.27Å; H231-D253 PolarHBondContact ND1-OD1 2.86Å; H231-D253 IonicContact ND1-OD2 2.73Å; H231-D253 PolarHBondContact ND1-OD2 3Å; H231-S255 PolarHBondContact ND1-OG 2.96Å; H231-K257 VanDerWaalsContact CE1-CG 3.41Å; H231-K257 WeakPolarHBondContact CE1-CG 3.46Å
232E96.2Very high92.5Very high180 Ų18043.5 Ų43.584%0.84124%0.244SC*.SBendtrans-80.94.8179.1-67.8175.8-170.600112.8D253E232-D253 HydrophobicContact CB-CB 4.16Å; E232-D253 PolarHBondContact N-OD2 3.48Å
233G96.5Very high92Very high18 Ų1845.2 Ų45.219%0.18625%0.253CS..SBendtrans-152.3170.9175.300000110.9G210 H231 V235 S251G210-G233 WeakPolarHBondContact CA-O 3.5Å; H231-G233 WeakPolarHBondContact CB-O 3.47Å; H231-G233 PolarHBondContact O-N 3.37Å; G233-V235 PolarHBondContact O-N 3.09Å; G233-S251 VanDerWaalsContact C-OG 3.3Å; G233-S251 PolarHBondContact O-OG 3.44Å
234G97.2Very high91.5Very high7 Ų742.1 Ų42.17%0.07224%0.238CC..  trans-51.9133.8-176.800000113.1G207 T208 Y236 S251 A252G207-G234 WeakPolarHBondContact O-CA 3.48Å; T208-G234 WeakPolarHBondContact O-CA 3.14Å; G234-Y236 WeakPolarHBondContact O-CD2 3.23Å; G234-Y236 WeakPolarHBondContact O-CE2 3.43Å; G234-S251 VanDerWaalsContact O-CA 3.29Å; G234-S251 WeakPolarHBondContact O-CA 3.34Å; G234-S251 WeakPolarHBondContact O-CB 3.2Å; G234-S251 PolarHBondContact O-OG 2.87Å; G234-S251 VanDerWaalsContact O-OG 3.04Å; G234-A252 PolarHBondContact O-N 3.49Å
235V98.4Very high91.5Very high0 Ų044 Ų440%025%0.249CC..EExtended strand (participates in β ladder)trans-84.3121.1174.7-178.40000107.6N192 V193 G207 I212 H231 G233 I238N192-V235 VanDerWaalsContact CB-O 3.26Å; N192-V235 WeakPolarHBondContact CB-O 3.48Å; N192-V235 PolarHBondContact ND2-O 3.21Å; V193-V235 HydrophobicContact CG1-CG1 4.37Å; G207-V235 PolarHBondContact O-N 3.34Å; I212-V235 HydrophobicContact CD1-CG1 4.45Å; I212-V235 HydrophobicContact CD1-CG2 4.38Å; I212-V235 HydrophobicContact CG1-CG1 4.33Å; I212-V235 HydrophobicContact CG1-CG2 3.98Å; H231-V235 HydrophobicContact CB-CG2 4.12Å; G233-V235 PolarHBondContact O-N 3.09Å; V235-I238 HydrophobicContact CG1-CD1 4.24Å; V235-I238 HydrophobicContact CG1-CG1 4.06Å
236Y98.4Very high91.6Very high22 Ų2241.3 Ų41.39%0.08624%0.237CC..EExtended strand (participates in β ladder)trans-106.3-25.1-174.9-75.6-82.1000113.4G17 S19 N192 G234 A250 A252 L283G17-Y236 WeakPolarHBondContact CA-OH 3.17Å; S19-Y236 WeakPolarHBondContact CB-O 3.39Å; S19-Y236 PolarHBondContact OG-O 3.19Å; N192-Y236 HydrophobicContact CB-CD1 4.31Å; G234-Y236 WeakPolarHBondContact O-CD2 3.23Å; G234-Y236 WeakPolarHBondContact O-CE2 3.43Å; Y236-A250 PolarHBondContact N-O 3.36Å; Y236-A252 HydrophobicContact CD2-CB 4.28Å; Y236-A252 HydrophobicContact CE2-CB 3.65Å; Y236-L283 HydrophobicContact CD1-CD2 4Å; Y236-L283 HydrophobicContact CD2-CD2 3.5Å; Y236-L283 VanDerWaalsContact CD2-CD2 3.5Å; Y236-L283 HydrophobicContact CE1-CD2 4.15Å; Y236-L283 HydrophobicContact CE2-CD2 3.71Å; Y236-L283 HydrophobicContact CG-CD2 3.66Å
237A98.3Very high92.1Very high6 Ų640.8 Ų40.85%0.0523%0.234CC..EExtended strand (participates in β ladder)trans-149.9151.3177.700000112.1S249 A250A237-S249 CarbonylContact O-C 3.44Å; A237-S249 VanDerWaalsContact O-CA 3.29Å; A237-S249 WeakPolarHBondContact O-CA 3.2Å; A237-A250 HydrophobicContact CB-CB 4.41Å; A237-A250 PolarHBondContact N-O 3.23Å; A237-A250 PolarHBondContact O-N 3.15Å
238I98.1Very high93.4Very high4 Ų439 Ų392%0.02122%0.215CC..EExtended strand (participates in β ladder)trans-137.5143.7175.2-63.8175.6000106.9V193 R195 V204 I212 V235 F240 V248V193-I238 HydrophobicContact CG1-CB 4.31Å; V193-I238 HydrophobicContact CG1-CD1 3.94Å; V193-I238 HydrophobicContact CG1-CG1 3.81Å; V193-I238 HydrophobicContact CG2-CB 4.27Å; R195-I238 WeakPolarHBondContact CG-O 3.49Å; V204-I238 HydrophobicContact CB-CD1 4.39Å; V204-I238 HydrophobicContact CG1-CD1 3.5Å; V204-I238 VanDerWaalsContact CG1-CD1 3.5Å; I212-I238 HydrophobicContact CD1-CD1 4.47Å; I212-I238 HydrophobicContact CG1-CD1 4.4Å; I212-I238 HydrophobicContact CG2-CD1 4.3Å; V235-I238 HydrophobicContact CG1-CD1 4.24Å; V235-I238 HydrophobicContact CG1-CG1 4.06Å; I238-F240 HydrophobicContact CG2-CE2 4.22Å; I238-V248 CarbonylContact C-O 3.58Å; I238-V248 VanDerWaalsContact CA-O 3.22Å; I238-V248 WeakPolarHBondContact CA-O 3.45Å
239S97.6Very high94.5Very high15 Ų1533.1 Ų33.111%0.10517%0.174CC..EExtended strand (participates in β ladder)trans-143.7145.9175.8-168.40000111.4C247 V248 T286 W287S239-C247 CarbonylContact O-C 3.55Å; S239-C247 VanDerWaalsContact O-CA 3.31Å; S239-C247 WeakPolarHBondContact O-CA 3.26Å; S239-C247 WeakPolarHBondContact O-CB 3.08Å; S239-V248 PolarHBondContact N-O 3.31Å; S239-V248 PolarHBondContact O-N 3.32Å; S239-T286 WeakPolarHBondContact OG-CA 3.17Å; S239-W287 VanDerWaalsContact O-CZ3 3.23Å; S239-W287 WeakPolarHBondContact O-CZ3 3.27Å; S239-W287 PolarHBondContact OG-N 2.64Å; S239-W287 VanDerWaalsContact OG-N 3.07Å
240F96.4Very high95.1Very high19 Ų1929.7 Ų29.78%0.08315%0.152CC..EExtended strand (participates in β ladder)trans-111.2141.7-178.5-74.5-80.5000112.2R195 Y196 L198 F202 V204 I238 C247 V261R195-F240 HydrophobicContact CB-CD2 4.01Å; R195-F240 HydrophobicContact CB-CE2 3.84Å; R195-F240 WeakPolarHBondContact O-CE2 3.37Å; Y196-F240 WeakPolarHBondContact O-CD2 3.45Å; L198-F240 HydrophobicContact CG-CB 4.36Å; F202-F240 AromaticContact CE2-CE1 3.63Å; F202-F240 HydrophobicContact CE2-CE1 3.63Å; F202-F240 AromaticContact CE2-CZ 3.79Å; F202-F240 HydrophobicContact CE2-CZ 3.79Å; F202-F240 HydrophobicContact CZ-CE1 4.08Å; V204-F240 HydrophobicContact CB-CZ 4.16Å; V204-F240 HydrophobicContact CG2-CZ 3.72Å; I238-F240 HydrophobicContact CG2-CE2 4.22Å; F240-C247 HydrophobicContact CD1-CB 3.6Å; F240-C247 HydrophobicContact CE1-CB 3.55Å; F240-C247 HydrophobicContact CG-CB 4.34Å; F240-C247 HydrophobicContact CZ-CB 4.25Å; F240-V261 HydrophobicContact CD1-CG2 4.31Å; F240-V261 HydrophobicContact CE1-CG2 4.05Å
241S94.9Very high95.4Very high11 Ų1129.5 Ų29.58%0.07715%0.15CC..  trans-82.8133.2-174.8170.80000109L198 Q243 S244 L246 W287L198-S241 VanDerWaalsContact CD1-C 3.5Å; L198-S241 WeakPolarHBondContact CD1-O 3.45Å; S241-Q243 PolarHBondContact O-N 3.2Å; S241-Q243 PolarHBondContact OG-N 3.16Å; S241-Q243 VanDerWaalsContact OG-N 3.1Å; S241-S244 WeakPolarHBondContact CB-O 3.35Å; S241-S244 WeakPolarHBondContact CB-OG 3.24Å; S241-S244 PolarHBondContact OG-N 3.11Å; S241-S244 VanDerWaalsContact OG-N 3.09Å; S241-S244 PolarHBondContact OG-OG 3.17Å; S241-L246 PolarHBondContact N-O 2.72Å; S241-W287 VanDerWaalsContact CA-CZ3 3.43Å; S241-W287 VanDerWaalsContact CB-CH2 3.45Å; S241-W287 VanDerWaalsContact CB-CZ3 3.43Å
242R88.9Confident95.4Very high129 Ų12930.2 Ų30.249%0.48716%0.156SC..SBendtrans-69.8-16.8172.9-65.3-176.4176.9139.81114D25 P26 L198D25-R242 PolarHBondContact O-NH1 3.48Å; D25-R242 VanDerWaalsContact O-NH1 3.09Å; P26-R242 VanDerWaalsContact CA-NH1 3.29Å; L198-R242 HydrophobicContact CD1-CB 3.87Å; L198-R242 HydrophobicContact CD1-CG 3.47Å; L198-R242 VanDerWaalsContact CD1-CG 3.47Å
243Q83.4Confident95.5Very high113 Ų11323.2 Ų23.253%0.52813%0.125SC..SBendtrans-120-10.7-168.6-56.2-171.812.100113.3S241 N290 P308S241-Q243 PolarHBondContact O-N 3.2Å; S241-Q243 PolarHBondContact OG-N 3.16Å; S241-Q243 VanDerWaalsContact OG-N 3.1Å; Q243-N290 PolarHBondContact OE1-OD1 2.85Å; Q243-P308 HydrophobicContact CB-CG 4.34Å
244S84Confident95.6Very high15 Ų1523.8 Ų23.811%0.10512%0.122CC..SBendtrans-148.3155.4-173.263.10000112.3S241 L246S241-S244 WeakPolarHBondContact CB-O 3.35Å; S241-S244 WeakPolarHBondContact CB-OG 3.24Å; S241-S244 PolarHBondContact OG-N 3.11Å; S241-S244 VanDerWaalsContact OG-N 3.09Å; S241-S244 PolarHBondContact OG-OG 3.17Å; S244-L246 PolarHBondContact O-N 3.33Å; S244-L246 WeakPolarHBondContact OG-CD1 3.47Å
245P91.9Very high95.6Very high74 Ų7423.5 Ų23.548%0.48112%0.119SC..SBendtrans-73.460.717231.8-35.9000111.4V261P245-V261 HydrophobicContact CB-CB 4.45Å; P245-V261 WeakPolarHBondContact CB-O 3.29Å; P245-V261 WeakPolarHBondContact O-CB 3.28Å; P245-V261 PolarHBondContact O-N 2.74Å
246L95.5Very high95.7Very high4 Ų423.5 Ų23.52%0.02112%0.119CC..EExtended strand (participates in β ladder)trans-130.1151.3-179.2-62.3174.9000110.4S241 S244 L258 W259 V261 L269 W287S241-L246 PolarHBondContact N-O 2.72Å; S244-L246 PolarHBondContact O-N 3.33Å; S244-L246 WeakPolarHBondContact OG-CD1 3.47Å; L246-L258 HydrophobicContact CB-CD1 4.32Å; L246-L258 HydrophobicContact CD1-CD1 4.38Å; L246-L258 HydrophobicContact CD2-CD1 4.47Å; L246-W259 CarbonylContact C-O 3.58Å; L246-W259 VanDerWaalsContact CA-O 3.3Å; L246-W259 WeakPolarHBondContact CA-O 3.41Å; L246-W259 WeakPolarHBondContact CD2-O 3.45Å; L246-V261 VanDerWaalsContact C-CG2 3.5Å; L246-L269 HydrophobicContact CD2-CD1 3.62Å; L246-W287 HydrophobicContact CB-CH2 3.37Å; L246-W287 HydrophobicContact CB-CZ2 3.77Å; L246-W287 HydrophobicContact CB-CZ3 4.47Å; L246-W287 WeakPolarHBondContact O-CH2 3.47Å; L246-W287 WeakPolarHBondContact O-CZ3 3.25Å
247C96.2Very high95.6Very high1 Ų123.9 Ų23.91%0.00712%0.121CC..EExtended strand (participates in β ladder)trans-131.1156.4165.4112.40000112S239 F240 W259 V261 L266S239-C247 CarbonylContact O-C 3.55Å; S239-C247 VanDerWaalsContact O-CA 3.31Å; S239-C247 WeakPolarHBondContact O-CA 3.26Å; S239-C247 WeakPolarHBondContact O-CB 3.08Å; F240-C247 HydrophobicContact CD1-CB 3.6Å; F240-C247 HydrophobicContact CE1-CB 3.55Å; F240-C247 HydrophobicContact CG-CB 4.34Å; F240-C247 HydrophobicContact CZ-CB 4.25Å; C247-W259 PolarHBondContact N-O 3.44Å; C247-W259 PolarHBondContact O-N 3.33Å; C247-V261 HydrophobicContact CB-CG2 3.76Å; C247-L266 HydrophobicContact CB-CD1 4.2Å; C247-L266 VanDerWaalsContact SG-CD1 3.57Å
248V98.1Very high95.6Very high0 Ų023.6 Ų23.60%012%0.119CC..EExtended strand (participates in β ladder)trans-124.3150170.4-69.50000111.2I238 S239 I256 K257 L258 W287 V292I238-V248 CarbonylContact C-O 3.58Å; I238-V248 VanDerWaalsContact CA-O 3.22Å; I238-V248 WeakPolarHBondContact CA-O 3.45Å; S239-V248 PolarHBondContact N-O 3.31Å; S239-V248 PolarHBondContact O-N 3.32Å; V248-I256 HydrophobicContact CB-CD1 4.3Å; V248-I256 HydrophobicContact CB-CG1 4.43Å; V248-K257 CarbonylContact C-O 3.57Å; V248-K257 WeakPolarHBondContact CA-O 3.29Å; V248-L258 HydrophobicContact CG1-CD1 3.83Å; V248-W287 HydrophobicContact CG1-CH2 4.27Å; V248-W287 HydrophobicContact CG1-CZ2 4.41Å; V248-W287 HydrophobicContact CG2-CE3 4.39Å; V248-W287 HydrophobicContact CG2-CZ3 4.44Å; V248-V292 HydrophobicContact CB-CG1 4.48Å; V248-V292 HydrophobicContact CG1-CG1 4.35Å; V248-V292 HydrophobicContact CG1-CG2 3.99Å; V248-V292 HydrophobicContact CG2-CG1 3.9Å; V248-V292 HydrophobicContact CG2-CG2 4.31Å
249S98.3Very high95.5Very high0 Ų023.6 Ų23.60%012%0.119CC..EExtended strand (participates in β ladder)trans-131143.5172.360.20000112H231 A237 I256 K257 W259H231-S249 PolarHBondContact NE2-OG 3.04Å; A237-S249 CarbonylContact O-C 3.44Å; A237-S249 VanDerWaalsContact O-CA 3.29Å; A237-S249 WeakPolarHBondContact O-CA 3.2Å; S249-I256 CarbonylContact O-C 3.56Å; S249-I256 VanDerWaalsContact O-CA 3.28Å; S249-I256 WeakPolarHBondContact O-CA 3.38Å; S249-K257 PolarHBondContact N-O 2.98Å; S249-K257 PolarHBondContact O-N 2.87Å; S249-W259 PolarHBondContact OG-NE1 2.95Å
250A98.5Very high95.4Very high0 Ų023 Ų230%011%0.114CC..EExtended strand (participates in β ladder)trans-119.3137.5179.400000111.1Y236 A237 L282 C285Y236-A250 PolarHBondContact N-O 3.36Å; A237-A250 HydrophobicContact CB-CB 4.41Å; A237-A250 PolarHBondContact N-O 3.23Å; A237-A250 PolarHBondContact O-N 3.15Å; A250-L282 HydrophobicContact CB-CB 3.81Å; A250-L282 HydrophobicContact CB-CD1 4.34Å; A250-C285 HydrophobicContact CB-CB 3.92Å
251S98.6Very high95.1Very high0 Ų022.9 Ų22.90%012%0.115CC..EExtended strand (participates in β ladder)trans-137.8157.8-171.7172.40000114.3H231 G233 G234 D253 K254 S255 L282H231-S251 WeakPolarHBondContact ND1-CB 3.18Å; G233-S251 VanDerWaalsContact C-OG 3.3Å; G233-S251 PolarHBondContact O-OG 3.44Å; G234-S251 VanDerWaalsContact O-CA 3.29Å; G234-S251 WeakPolarHBondContact O-CA 3.34Å; G234-S251 WeakPolarHBondContact O-CB 3.2Å; G234-S251 PolarHBondContact O-OG 2.87Å; G234-S251 VanDerWaalsContact O-OG 3.04Å; S251-D253 VanDerWaalsContact CB-OD1 3.3Å; S251-D253 WeakPolarHBondContact CB-OD1 3.49Å; S251-D253 PolarHBondContact O-N 2.85Å; S251-D253 PolarHBondContact OG-N 2.95Å; S251-D253 PolarHBondContact OG-OD1 3.49Å; S251-K254 PolarHBondContact O-N 3.07Å; S251-K254 VanDerWaalsContact O-N 3.13Å; S251-S255 PolarHBondContact N-O 2.8Å; S251-L282 CarbonylContact C-O 3.59Å; S251-L282 VanDerWaalsContact C-O 3.3Å; S251-L282 PolarHBondContact O-N 2.94Å
252A98.3Very high94.7Very high16 Ų1627.5 Ų27.513%0.13214%0.135CC..THydrogen-bonded Turntrans-64.5-8.8166.900000114.1G234 Y236 K254 M281G234-A252 PolarHBondContact O-N 3.49Å; Y236-A252 HydrophobicContact CD2-CB 4.28Å; Y236-A252 HydrophobicContact CE2-CB 3.65Å; A252-K254 PolarHBondContact O-N 2.94Å; A252-M281 HydrophobicContact CB-CE 4.45Å; A252-M281 HydrophobicContact CB-CG 4.29Å; A252-M281 HydrophobicContact CB-SD 4.1Å; A252-M281 WeakPolarHBondContact O-CG 3.43Å
253D98Very high94.4Very high33 Ų3326.4 Ų26.418%0.17615%0.154CC..THydrogen-bonded Turntrans-72.24.9167.574.27000113.6H231 E232 S251 S255H231-D253 VanDerWaalsContact CB-OD2 3.32Å; H231-D253 WeakPolarHBondContact CB-OD2 3.13Å; H231-D253 IonicContact CE1-OD2 3.89Å; H231-D253 IonicContact CG-OD2 2.7Å; H231-D253 IonicContact ND1-OD1 3.27Å; H231-D253 PolarHBondContact ND1-OD1 2.86Å; H231-D253 IonicContact ND1-OD2 2.73Å; H231-D253 PolarHBondContact ND1-OD2 3Å; E232-D253 HydrophobicContact CB-CB 4.16Å; E232-D253 PolarHBondContact N-OD2 3.48Å; S251-D253 VanDerWaalsContact CB-OD1 3.3Å; S251-D253 WeakPolarHBondContact CB-OD1 3.49Å; S251-D253 PolarHBondContact O-N 2.85Å; S251-D253 PolarHBondContact OG-N 2.95Å; S251-D253 PolarHBondContact OG-OD1 3.49Å; D253-S255 VanDerWaalsContact CG-OG 3.22Å; D253-S255 PolarHBondContact O-N 3.46Å; D253-S255 WeakPolarHBondContact OD1-CA 3.43Å; D253-S255 VanDerWaalsContact OD1-CB 3.3Å; D253-S255 WeakPolarHBondContact OD1-CB 3.41Å; D253-S255 PolarHBondContact OD1-N 2.99Å; D253-S255 PolarHBondContact OD1-OG 3.39Å; D253-S255 PolarHBondContact OD2-OG 2.77Å
254K98.4Very high94.3Very high31 Ų3125.7 Ų25.714%0.13515%0.149CC..SBendtrans66.923.8178-42.1171.3-170.382.30112.2S251 A252 F274 N276 V277 N280 M281S251-K254 PolarHBondContact O-N 3.07Å; S251-K254 VanDerWaalsContact O-N 3.13Å; A252-K254 PolarHBondContact O-N 2.94Å; K254-F274 HydrophobicContact CB-CB 4.47Å; K254-F274 WeakPolarHBondContact O-CD2 3.43Å; K254-F274 PolarHBondContact O-N 2.95Å; K254-N276 VanDerWaalsContact CE-OD1 3.22Å; K254-N276 WeakPolarHBondContact CE-OD1 3.13Å; K254-N276 PolarHBondContact NZ-OD1 3.04Å; K254-V277 WeakPolarHBondContact CD-O 3.29Å; K254-V277 VanDerWaalsContact CE-O 3.24Å; K254-V277 WeakPolarHBondContact CE-O 3.35Å; K254-N280 WeakPolarHBondContact CA-O 3.42Å; K254-N280 HydrophobicContact CB-CB 4.32Å; K254-N280 HydrophobicContact CD-CB 4.37Å; K254-N280 HydrophobicContact CG-CB 4.42Å; K254-M281 HydrophobicContact CG-CG 4.31Å
255S98.4Very high94.5Very high1 Ų129.2 Ų29.21%0.00717%0.167CC..EExtended strand (participates in β ladder)trans-123.7149.4176.378.10000112.7H231 S251 D253 Y272 S273H231-S255 PolarHBondContact ND1-OG 2.96Å; S251-S255 PolarHBondContact N-O 2.8Å; D253-S255 VanDerWaalsContact CG-OG 3.22Å; D253-S255 PolarHBondContact O-N 3.46Å; D253-S255 WeakPolarHBondContact OD1-CA 3.43Å; D253-S255 VanDerWaalsContact OD1-CB 3.3Å; D253-S255 WeakPolarHBondContact OD1-CB 3.41Å; D253-S255 PolarHBondContact OD1-N 2.99Å; D253-S255 PolarHBondContact OD1-OG 3.39Å; D253-S255 PolarHBondContact OD2-OG 2.77Å; S255-Y272 VanDerWaalsContact CA-O 3.26Å; S255-Y272 WeakPolarHBondContact CA-O 3.33Å; S255-Y272 WeakPolarHBondContact CB-O 3.3Å; S255-S273 WeakPolarHBondContact CB-OG 3.44Å
256I98.6Very high94.5Very high0 Ų026 Ų260%015%0.145CC..EExtended strand (participates in β ladder)trans-109.3129.8164.7176.2159.8000108.2V248 S249 K271 Y272 L282 C285 V292 A294 F304 L313V248-I256 HydrophobicContact CB-CD1 4.3Å; V248-I256 HydrophobicContact CB-CG1 4.43Å; S249-I256 CarbonylContact O-C 3.56Å; S249-I256 VanDerWaalsContact O-CA 3.28Å; S249-I256 WeakPolarHBondContact O-CA 3.38Å; I256-K271 VanDerWaalsContact O-CA 3.24Å; I256-K271 WeakPolarHBondContact O-CA 3.35Å; I256-Y272 PolarHBondContact N-O 3.05Å; I256-Y272 PolarHBondContact O-N 3.25Å; I256-L282 HydrophobicContact CB-CD1 3.8Å; I256-L282 HydrophobicContact CG2-CD1 4.25Å; I256-C285 HydrophobicContact CD1-CB 4.43Å; I256-V292 HydrophobicContact CD1-CG1 3.66Å; I256-A294 HydrophobicContact CD1-CB 4.03Å; I256-F304 HydrophobicContact CD1-CE2 4.46Å; I256-F304 HydrophobicContact CG2-CE1 4.18Å; I256-F304 HydrophobicContact CG2-CE2 4.11Å; I256-F304 HydrophobicContact CG2-CZ 3.67Å; I256-L313 HydrophobicContact CB-CD2 4.25Å; I256-L313 HydrophobicContact CG1-CD2 4Å; I256-L313 HydrophobicContact CG2-CD2 3.49Å; I256-L313 VanDerWaalsContact CG2-CD2 3.49Å
257K98.3Very high94.3Very high29 Ų2928.2 Ų28.213%0.12616%0.161CC..EExtended strand (participates in β ladder)trans-110.1140.9178.9-70.4-173-178.9-170.40110.7A230 H231 V248 S249 W259 Y268 S270 K271A230-K257 PolarHBondContact O-NZ 3.43Å; H231-K257 VanDerWaalsContact CE1-CG 3.41Å; H231-K257 WeakPolarHBondContact CE1-CG 3.46Å; V248-K257 CarbonylContact C-O 3.57Å; V248-K257 WeakPolarHBondContact CA-O 3.29Å; S249-K257 PolarHBondContact N-O 2.98Å; S249-K257 PolarHBondContact O-N 2.87Å; K257-W259 HydrophobicContact CB-CZ2 3.61Å; K257-W259 HydrophobicContact CD-CH2 3.97Å; K257-W259 HydrophobicContact CD-CZ2 3.65Å; K257-W259 HydrophobicContact CG-CZ2 4.23Å; K257-W259 PolarHBondContact O-NE1 2.89Å; K257-Y268 HydrophobicContact CD-CD2 4.18Å; K257-Y268 HydrophobicContact CD-CE2 4.01Å; K257-Y268 HydrophobicContact CG-CE2 4.18Å; K257-S270 WeakPolarHBondContact CA-O 3.49Å; K257-K271 HydrophobicContact CG-CB 3.73Å
258L98Very high94.3Very high0 Ų033.7 Ų33.70%018%0.183CC..EExtended strand (participates in β ladder)trans-102.7137.7173-179.667000109.4L246 V248 L269 S270 V306L246-L258 HydrophobicContact CB-CD1 4.32Å; L246-L258 HydrophobicContact CD1-CD1 4.38Å; L246-L258 HydrophobicContact CD2-CD1 4.47Å; V248-L258 HydrophobicContact CG1-CD1 3.83Å; L258-L269 HydrophobicContact CD2-CB 4.47Å; L258-L269 HydrophobicContact CD2-CD1 4.3Å; L258-L269 HydrophobicContact CG-CB 4.35Å; L258-L269 HydrophobicContact CG-CD1 4.15Å; L258-L269 WeakPolarHBondContact O-CB 3.17Å; L258-L269 PolarHBondContact O-N 3.4Å; L258-S270 PolarHBondContact N-O 2.83Å; L258-S270 PolarHBondContact O-N 3.12Å; L258-V306 HydrophobicContact CD1-CG1 4.17Å
259W96.2Very high94.2Very high5 Ų535.8 Ų35.82%0.01919%0.194CC..EExtended strand (participates in β ladder)trans-131.2142.6-175.1-4888.6000111.3I212 V226 A230 L246 C247 S249 K257 L266 S267 Y268I212-W259 HydrophobicContact CD1-CH2 4.42Å; I212-W259 HydrophobicContact CD1-CZ2 3.77Å; V226-W259 HydrophobicContact CG1-CE3 3.79Å; V226-W259 HydrophobicContact CG1-CH2 3.87Å; V226-W259 HydrophobicContact CG1-CZ3 3.25Å; A230-W259 HydrophobicContact CB-CH2 4.24Å; L246-W259 CarbonylContact C-O 3.58Å; L246-W259 VanDerWaalsContact CA-O 3.3Å; L246-W259 WeakPolarHBondContact CA-O 3.41Å; L246-W259 WeakPolarHBondContact CD2-O 3.45Å; C247-W259 PolarHBondContact N-O 3.44Å; C247-W259 PolarHBondContact O-N 3.33Å; S249-W259 PolarHBondContact OG-NE1 2.95Å; K257-W259 HydrophobicContact CB-CZ2 3.61Å; K257-W259 HydrophobicContact CD-CH2 3.97Å; K257-W259 HydrophobicContact CD-CZ2 3.65Å; K257-W259 HydrophobicContact CG-CZ2 4.23Å; K257-W259 PolarHBondContact O-NE1 2.89Å; W259-L266 HydrophobicContact CB-CD1 3.63Å; W259-L266 HydrophobicContact CB-CD2 4.3Å; W259-L266 HydrophobicContact CB-CG 3.8Å; W259-L266 HydrophobicContact CD2-CD2 4.17Å; W259-L266 HydrophobicContact CD2-CG 4.34Å; W259-L266 HydrophobicContact CE3-CD2 4.34Å; W259-L266 HydrophobicContact CE3-CG 4.31Å; W259-L266 HydrophobicContact CG-CD1 4.32Å; W259-L266 HydrophobicContact CG-CD2 4.15Å; W259-L266 HydrophobicContact CG-CG 4.15Å; W259-S267 CarbonylContact C-O 3.59Å; W259-S267 WeakPolarHBondContact CA-O 3.44Å; W259-Y268 VanDerWaalsContact CE3-CA 3.48Å; W259-Y268 HydrophobicContact CH2-CD2 4.32Å; W259-Y268 HydrophobicContact CZ3-CD2 4.16Å; W259-Y268 HydrophobicContact CZ3-CG 4.4Å
260S94.3Very high94.1Very high2 Ų236.5 Ų36.51%0.01420%0.199CC..EExtended strand (participates in β ladder)trans-84.2142.8167.9-137.50000109.7E262 L266 S267 K311S260-E262 PolarHBondContact OG-OE1 2.86Å; S260-L266 WeakPolarHBondContact O-CA 3.39Å; S260-S267 WeakPolarHBondContact CB-OG 3.14Å; S260-S267 PolarHBondContact N-O 2.86Å; S260-S267 PolarHBondContact O-N 2.92Å; S260-K311 PolarHBondContact OG-NZ 3.06Å
261V90.2Very high94.1Very high17 Ų1741.1 Ų41.110%0.10322%0.219CC..EExtended strand (participates in β ladder)trans-12388.5-176.4177.40000108.9F202 F240 P245 L246 C247 L266F202-V261 HydrophobicContact CE1-CG1 3.7Å; F202-V261 HydrophobicContact CE2-CG1 4Å; F202-V261 HydrophobicContact CZ-CB 4.48Å; F202-V261 HydrophobicContact CZ-CG1 3.08Å; F240-V261 HydrophobicContact CD1-CG2 4.31Å; F240-V261 HydrophobicContact CE1-CG2 4.05Å; P245-V261 HydrophobicContact CB-CB 4.45Å; P245-V261 WeakPolarHBondContact CB-O 3.29Å; P245-V261 WeakPolarHBondContact O-CB 3.28Å; P245-V261 PolarHBondContact O-N 2.74Å; L246-V261 VanDerWaalsContact C-CG2 3.5Å; C247-V261 HydrophobicContact CB-CG2 3.76Å; V261-L266 HydrophobicContact CG2-CD1 3.65Å
262E87.1Confident94.1Very high107 Ų10744.1 Ų44.150%0.523%0.23SC..EExtended strand (participates in β ladder)trans-133.8137.3-173.9-70.5172.9-150.900110.1S260 K264 N265 K311S260-E262 PolarHBondContact OG-OE1 2.86Å; E262-K264 VanDerWaalsContact C-N 3.33Å; E262-K264 PolarHBondContact O-N 3.47Å; E262-K264 VanDerWaalsContact O-N 3.16Å; E262-N265 PolarHBondContact N-O 2.83Å; E262-N265 WeakPolarHBondContact O-CA 2.98Å; E262-N265 WeakPolarHBondContact O-CB 3.28Å; E262-N265 PolarHBondContact O-N 3.28Å; E262-K311 IonicContact OE1-NZ 2.68Å
263A83.1Confident94.1Very high106 Ų10646 Ų4688%0.87624%0.243SC*.THydrogen-bonded Turntrans47.147.3173.100000115N265A263-N265 PolarHBondContact O-N 2.83Å
264K81.4Confident94.1Very high98 Ų9845.7 Ų45.743%0.42624%0.24SC..THydrogen-bonded Turntrans54.337-174.9-57.4-175.5176.1-174.50113.2F202 L214 D216 L223 E262F202-K264 HydrophobicContact CD1-CG 4.38Å; L214-K264 WeakPolarHBondContact CD2-O 3.34Å; D216-K264 IonicContact OD2-NZ 3.6Å; D216-K264 PolarHBondContact OD2-NZ 2.92Å; L223-K264 HydrophobicContact CD1-CB 4.03Å; L223-K264 HydrophobicContact CD1-CD 4.15Å; E262-K264 VanDerWaalsContact C-N 3.33Å; E262-K264 PolarHBondContact O-N 3.47Å; E262-K264 VanDerWaalsContact O-N 3.16Å
265N87.6Confident94Very high89 Ų8951.4 Ų51.448%0.47627%0.267SS..EExtended strand (participates in β ladder)trans-129.5152.3172.2-165.810.4000110.3E262 A263E262-N265 PolarHBondContact N-O 2.83Å; E262-N265 WeakPolarHBondContact O-CA 2.98Å; E262-N265 WeakPolarHBondContact O-CB 3.28Å; E262-N265 PolarHBondContact O-N 3.28Å; A263-N265 PolarHBondContact O-N 2.83Å
266L91.3Very high94Very high6 Ų658 Ų583%0.03130%0.302CS..EExtended strand (participates in β ladder)trans-120.9108.4176-165.975.8000109.4I212 V226 C247 W259 S260 V261I212-L266 HydrophobicContact CG2-CD2 3.88Å; V226-L266 HydrophobicContact CG1-CD2 4.43Å; V226-L266 HydrophobicContact CG2-CB 3.8Å; V226-L266 HydrophobicContact CG2-CD2 3.99Å; V226-L266 HydrophobicContact CG2-CG 4.36Å; C247-L266 HydrophobicContact CB-CD1 4.2Å; C247-L266 VanDerWaalsContact SG-CD1 3.57Å; W259-L266 HydrophobicContact CB-CD1 3.63Å; W259-L266 HydrophobicContact CB-CD2 4.3Å; W259-L266 HydrophobicContact CB-CG 3.8Å; W259-L266 HydrophobicContact CD2-CD2 4.17Å; W259-L266 HydrophobicContact CD2-CG 4.34Å; W259-L266 HydrophobicContact CE3-CD2 4.34Å; W259-L266 HydrophobicContact CE3-CG 4.31Å; W259-L266 HydrophobicContact CG-CD1 4.32Å; W259-L266 HydrophobicContact CG-CD2 4.15Å; W259-L266 HydrophobicContact CG-CG 4.15Å; S260-L266 WeakPolarHBondContact O-CA 3.39Å; V261-L266 HydrophobicContact CG2-CD1 3.65Å
267S92.7Very high93.8Very high51 Ų5160.7 Ų60.736%0.35732%0.319SS..EExtended strand (participates in β ladder)trans-109.5136.2-177.760.70000111.7W259 S260 L269W259-S267 CarbonylContact C-O 3.59Å; W259-S267 WeakPolarHBondContact CA-O 3.44Å; S260-S267 WeakPolarHBondContact CB-OG 3.14Å; S260-S267 PolarHBondContact N-O 2.86Å; S260-S267 PolarHBondContact O-N 2.92Å; S267-L269 PolarHBondContact O-N 2.9Å
268Y94.9Very high93.7Very high117 Ų11763 Ų6346%0.45933%0.332SS..EExtended strand (participates in β ladder)trans-64.6132.8175.9171.9-104.4000110.7K257 W259 S270 K271K257-Y268 HydrophobicContact CD-CD2 4.18Å; K257-Y268 HydrophobicContact CD-CE2 4.01Å; K257-Y268 HydrophobicContact CG-CE2 4.18Å; W259-Y268 VanDerWaalsContact CE3-CA 3.48Å; W259-Y268 HydrophobicContact CH2-CD2 4.32Å; W259-Y268 HydrophobicContact CZ3-CD2 4.16Å; W259-Y268 HydrophobicContact CZ3-CG 4.4Å; Y268-S270 VanDerWaalsContact CE2-C 3.46Å; Y268-S270 VanDerWaalsContact CE2-O 3.3Å; Y268-S270 WeakPolarHBondContact CE2-O 3.37Å; Y268-S270 WeakPolarHBondContact OH-CA 3.3Å; Y268-K271 HydrophobicContact CE2-CB 4.27Å; Y268-K271 PolarHBondContact OH-N 3.2Å
269L95.9Very high93.6Very high44 Ų4467.3 Ų67.323%0.2335%0.353CS..EExtended strand (participates in β ladder)trans-109.8-55.9174.7-66.8176.1000111.4L246 L258 S267 K311L246-L269 HydrophobicContact CD2-CD1 3.62Å; L258-L269 HydrophobicContact CD2-CB 4.47Å; L258-L269 HydrophobicContact CD2-CD1 4.3Å; L258-L269 HydrophobicContact CG-CB 4.35Å; L258-L269 HydrophobicContact CG-CD1 4.15Å; L258-L269 WeakPolarHBondContact O-CB 3.17Å; L258-L269 PolarHBondContact O-N 3.4Å; S267-L269 PolarHBondContact O-N 2.9Å; L269-K311 HydrophobicContact CD1-CD 4.06Å; L269-K311 HydrophobicContact CD2-CD 3.87Å
270S97.5Very high93.7Very high15 Ų1568.7 Ų68.711%0.10536%0.361CS..EExtended strand (participates in β ladder)trans-163.5173.4-175.259.50000112K257 L258 Y268 K311 S312 L313K257-S270 WeakPolarHBondContact CA-O 3.49Å; L258-S270 PolarHBondContact N-O 2.83Å; L258-S270 PolarHBondContact O-N 3.12Å; Y268-S270 VanDerWaalsContact CE2-C 3.46Å; Y268-S270 VanDerWaalsContact CE2-O 3.3Å; Y268-S270 WeakPolarHBondContact CE2-O 3.37Å; Y268-S270 WeakPolarHBondContact OH-CA 3.3Å; S270-K311 PolarHBondContact OG-O 2.9Å; S270-S312 VanDerWaalsContact OG-C 3.31Å; S270-S312 WeakPolarHBondContact OG-CA 3.36Å; S270-L313 PolarHBondContact OG-N 3.41Å
271K97.4Very high93.9Very high97 Ų9770 Ų7042%0.42237%0.367SS..EExtended strand (participates in β ladder)trans-142.8154.3173.878.5-178.7-176.31750111.5I256 K257 Y268I256-K271 VanDerWaalsContact O-CA 3.24Å; I256-K271 WeakPolarHBondContact O-CA 3.35Å; K257-K271 HydrophobicContact CG-CB 3.73Å; Y268-K271 HydrophobicContact CE2-CB 4.27Å; Y268-K271 PolarHBondContact OH-N 3.2Å
272Y98.5Very high94.3Very high62 Ų6269.1 Ų69.124%0.24336%0.362CS..EExtended strand (participates in β ladder)trans-115129.5159.4179.6-97.5000108.5S255 I256 F274 F304 P315 P316S255-Y272 VanDerWaalsContact CA-O 3.26Å; S255-Y272 WeakPolarHBondContact CA-O 3.33Å; S255-Y272 WeakPolarHBondContact CB-O 3.3Å; I256-Y272 PolarHBondContact N-O 3.05Å; I256-Y272 PolarHBondContact O-N 3.25Å; Y272-F274 HydrophobicContact CD1-CD2 4.09Å; Y272-F274 HydrophobicContact CD1-CE1 4.43Å; Y272-F274 AromaticContact CD1-CE2 3.83Å; Y272-F274 HydrophobicContact CD1-CE2 3.83Å; Y272-F274 HydrophobicContact CD1-CG 4.5Å; Y272-F274 HydrophobicContact CD1-CZ 4.01Å; Y272-F274 AromaticContact CE1-CD1 3.84Å; Y272-F274 HydrophobicContact CE1-CD1 3.84Å; Y272-F274 HydrophobicContact CE1-CD2 4.04Å; Y272-F274 AromaticContact CE1-CE1 3.71Å; Y272-F274 HydrophobicContact CE1-CE1 3.71Å; Y272-F274 AromaticContact CE1-CE2 3.91Å; Y272-F274 HydrophobicContact CE1-CE2 3.91Å; Y272-F274 AromaticContact CE1-CG 4Å; Y272-F274 HydrophobicContact CE1-CG 4Å; Y272-F274 AromaticContact CE1-CZ 3.75Å; Y272-F274 HydrophobicContact CE1-CZ 3.75Å; Y272-F304 AromaticContact CD1-CE1 3.71Å; Y272-F304 HydrophobicContact CD1-CE1 3.71Å; Y272-F304 AromaticContact CD1-CZ 3.92Å; Y272-F304 HydrophobicContact CD1-CZ 3.92Å; Y272-F304 HydrophobicContact CE1-CE1 4.38Å; Y272-F304 AromaticContact CG-CE1 3.94Å; Y272-F304 HydrophobicContact CG-CE1 3.94Å; Y272-P315 HydrophobicContact CD2-CB 4.38Å; Y272-P315 HydrophobicContact CD2-CG 4.4Å; Y272-P315 HydrophobicContact CE2-CB 3.73Å; Y272-P315 HydrophobicContact CE2-CG 3.88Å; Y272-P316 HydrophobicContact CE1-CG 4.08Å
273S98.3Very high94.8Very high56 Ų5664.1 Ų64.139%0.39234%0.338SS..EExtended strand (participates in β ladder)trans-113125.7179.7-71.30000109.2S255S255-S273 WeakPolarHBondContact CB-OG 3.44Å
274F98.2Very high95.5Very high26 Ų2659 Ų5911%0.11430%0.297CS..  trans-75.7164.6172.7-68.6-92.2000110.6K254 Y272 N280 L282 H302 F304 P316K254-F274 HydrophobicContact CB-CB 4.47Å; K254-F274 WeakPolarHBondContact O-CD2 3.43Å; K254-F274 PolarHBondContact O-N 2.95Å; Y272-F274 HydrophobicContact CD1-CD2 4.09Å; Y272-F274 HydrophobicContact CD1-CE1 4.43Å; Y272-F274 AromaticContact CD1-CE2 3.83Å; Y272-F274 HydrophobicContact CD1-CE2 3.83Å; Y272-F274 HydrophobicContact CD1-CG 4.5Å; Y272-F274 HydrophobicContact CD1-CZ 4.01Å; Y272-F274 AromaticContact CE1-CD1 3.84Å; Y272-F274 HydrophobicContact CE1-CD1 3.84Å; Y272-F274 HydrophobicContact CE1-CD2 4.04Å; Y272-F274 AromaticContact CE1-CE1 3.71Å; Y272-F274 HydrophobicContact CE1-CE1 3.71Å; Y272-F274 AromaticContact CE1-CE2 3.91Å; Y272-F274 HydrophobicContact CE1-CE2 3.91Å; Y272-F274 AromaticContact CE1-CG 4Å; Y272-F274 HydrophobicContact CE1-CG 4Å; Y272-F274 AromaticContact CE1-CZ 3.75Å; Y272-F274 HydrophobicContact CE1-CZ 3.75Å; F274-N280 HydrophobicContact CB-CB 3.72Å; F274-N280 HydrophobicContact CG-CB 4.43Å; F274-L282 HydrophobicContact CD2-CD1 4.27Å; F274-L282 HydrophobicContact CD2-CD2 4.18Å; F274-L282 HydrophobicContact CD2-CG 4.46Å; F274-L282 HydrophobicContact CE2-CD1 3.94Å; F274-L282 HydrophobicContact CE2-CD2 3.89Å; F274-L282 HydrophobicContact CE2-CG 4.37Å; F274-H302 HydrophobicContact CE1-CB 4.35Å; F274-H302 AromaticContact CE1-CD2 3.84Å; F274-H302 AromaticContact CE1-CE1 3.69Å; F274-H302 AromaticContact CE1-CG 3.66Å; F274-H302 AromaticContact CE1-ND1 3.59Å; F274-H302 AromaticContact CE1-NE2 3.87Å; F274-H302 HydrophobicContact CZ-CB 3.82Å; F274-H302 AromaticContact CZ-CD2 3.63Å; F274-H302 AromaticContact CZ-CG 3.5Å; F274-H302 AromaticContact CZ-ND1 3.93Å; F274-F304 HydrophobicContact CE2-CZ 4.13Å; F274-F304 AromaticContact CZ-CZ 3.84Å; F274-F304 HydrophobicContact CZ-CZ 3.84Å; F274-P316 HydrophobicContact CE1-CG 4.08Å; F274-P316 HydrophobicContact CZ-CG 4.04Å
275E97.1Very high96.4Very high152 Ų15254.8 Ų54.871%0.7128%0.279SS*.  trans-53148.3172.7-167.8-174.6174.100111V277 N280E275-V277 HydrophobicContact CB-CG2 4.33Å; E275-V277 HydrophobicContact CG-CG2 4Å; E275-V277 PolarHBondContact O-N 2.82Å; E275-N280 PolarHBondContact O-ND2 3.34Å
276N97.2Very high96.8Very high138 Ų13851 Ų5174%0.73826%0.259SS*.SBendtrans-72.153.9-177-168.125.8000113.8K254K254-N276 VanDerWaalsContact CE-OD1 3.22Å; K254-N276 WeakPolarHBondContact CE-OD1 3.13Å; K254-N276 PolarHBondContact NZ-OD1 3.04Å
277V95.5Very high97.1Very high58 Ų5851.3 Ų51.335%0.35226%0.26SS..  trans-108.5137.9177.2-178.60000108.6K254 E275 M279 N280K254-V277 WeakPolarHBondContact CD-O 3.29Å; K254-V277 VanDerWaalsContact CE-O 3.24Å; K254-V277 WeakPolarHBondContact CE-O 3.35Å; E275-V277 HydrophobicContact CB-CG2 4.33Å; E275-V277 HydrophobicContact CG-CG2 4Å; E275-V277 PolarHBondContact O-N 2.82Å; V277-M279 HydrophobicContact CG1-CB 4.41Å; V277-M279 PolarHBondContact O-N 2.95Å; V277-N280 WeakPolarHBondContact O-CB 3.47Å; V277-N280 PolarHBondContact O-N 2.91Å
278L96.1Very high97.3Very high77 Ų7749 Ų4940%0.40324%0.243SC..G310 helixtrans-52.3-40.9-178.7175.862.3000112.5N280 M281 L297L278-N280 PolarHBondContact O-N 3.04Å; L278-N280 VanDerWaalsContact O-N 3.15Å; L278-M281 HydrophobicContact CD1-CE 3.69Å; L278-M281 HydrophobicContact CD1-CG 4.48Å; L278-M281 HydrophobicContact CD1-SD 3.75Å; L278-M281 WeakPolarHBondContact O-CG 3.39Å; L278-M281 PolarHBondContact O-N 2.78Å; L278-L297 HydrophobicContact CD1-CD2 4.23Å; L278-L297 HydrophobicContact CG-CD2 4.11Å
279M95.3Very high97.2Very high91 Ų9144.3 Ų44.345%0.44823%0.231SC..G310 helixtrans-65.8-14.7-178.6-65.3-59.6165.500114V277 S296 L297 G298V277-M279 HydrophobicContact CG1-CB 4.41Å; V277-M279 PolarHBondContact O-N 2.95Å; M279-S296 WeakPolarHBondContact O-CB 3.29Å; M279-L297 PolarHBondContact O-N 2.82Å; M279-L297 VanDerWaalsContact O-N 3.15Å; M279-L297 HydrophobicContact SD-CD2 4.43Å; M279-L297 HydrophobicContact SD-CG 4.21Å; M279-G298 PolarHBondContact O-N 3.21Å
280N97.9Very high97.1Very high33 Ų3345.5 Ų45.518%0.17624%0.238CC..G310 helixtrans-88.11.8178.5-66.2-16.1000113.7K254 F274 E275 V277 L278 L282K254-N280 WeakPolarHBondContact CA-O 3.42Å; K254-N280 HydrophobicContact CB-CB 4.32Å; K254-N280 HydrophobicContact CD-CB 4.37Å; K254-N280 HydrophobicContact CG-CB 4.42Å; F274-N280 HydrophobicContact CB-CB 3.72Å; F274-N280 HydrophobicContact CG-CB 4.43Å; E275-N280 PolarHBondContact O-ND2 3.34Å; V277-N280 WeakPolarHBondContact O-CB 3.47Å; V277-N280 PolarHBondContact O-N 2.91Å; L278-N280 PolarHBondContact O-N 3.04Å; L278-N280 VanDerWaalsContact O-N 3.15Å; N280-L282 PolarHBondContact O-N 2.99Å
281M98.4Very high97.1Very high29 Ų2946.6 Ų46.614%0.14324%0.241CC..  trans-56.2129.7169.6-72.9-174169.100109.7A252 K254 L278 S296 L297A252-M281 HydrophobicContact CB-CE 4.45Å; A252-M281 HydrophobicContact CB-CG 4.29Å; A252-M281 HydrophobicContact CB-SD 4.1Å; A252-M281 WeakPolarHBondContact O-CG 3.43Å; K254-M281 HydrophobicContact CG-CG 4.31Å; L278-M281 HydrophobicContact CD1-CE 3.69Å; L278-M281 HydrophobicContact CD1-CG 4.48Å; L278-M281 HydrophobicContact CD1-SD 3.75Å; L278-M281 WeakPolarHBondContact O-CG 3.39Å; L278-M281 PolarHBondContact O-N 2.78Å; M281-S296 CarbonylContact O-C 3.53Å; M281-S296 VanDerWaalsContact O-CA 3.24Å; M281-S296 WeakPolarHBondContact O-CA 3.47Å; M281-L297 HydrophobicContact CB-CB 4.14Å; M281-L297 PolarHBondContact O-N 3.4Å
282L98.7Very high97.1Very high0 Ų042 Ų420%022%0.221CC..EExtended strand (participates in β ladder)trans-94.7123.9-179.5-55.7-179000110.2A250 S251 I256 F274 N280 A294 V295A250-L282 HydrophobicContact CB-CB 3.81Å; A250-L282 HydrophobicContact CB-CD1 4.34Å; S251-L282 CarbonylContact C-O 3.59Å; S251-L282 VanDerWaalsContact C-O 3.3Å; S251-L282 PolarHBondContact O-N 2.94Å; I256-L282 HydrophobicContact CB-CD1 3.8Å; I256-L282 HydrophobicContact CG2-CD1 4.25Å; F274-L282 HydrophobicContact CD2-CD1 4.27Å; F274-L282 HydrophobicContact CD2-CD2 4.18Å; F274-L282 HydrophobicContact CD2-CG 4.46Å; F274-L282 HydrophobicContact CE2-CD1 3.94Å; F274-L282 HydrophobicContact CE2-CD2 3.89Å; F274-L282 HydrophobicContact CE2-CG 4.37Å; N280-L282 PolarHBondContact O-N 2.99Å; L282-A294 HydrophobicContact CD1-CB 4.31Å; L282-A294 HydrophobicContact CD2-CB 4.48Å; L282-V295 WeakPolarHBondContact CA-O 3.19Å
283L98.3Very high97.1Very high1 Ų139 Ų391%0.00521%0.209CC..EExtended strand (participates in β ladder)trans-113.2-1.6-177.9-57.8-167.8000113.6V14 V15 K18 L20 Y236 V295 L297V14-L283 HydrophobicContact CG1-CB 3.93Å; V14-L283 HydrophobicContact CG1-CD1 3.31Å; V14-L283 HydrophobicContact CG1-CG 3.91Å; V15-L283 WeakPolarHBondContact O-CD1 3.36Å; K18-L283 WeakPolarHBondContact O-CD1 3.49Å; L20-L283 PolarHBondContact N-O 3.3Å; Y236-L283 HydrophobicContact CD1-CD2 4Å; Y236-L283 HydrophobicContact CD2-CD2 3.5Å; Y236-L283 VanDerWaalsContact CD2-CD2 3.5Å; Y236-L283 HydrophobicContact CE1-CD2 4.15Å; Y236-L283 HydrophobicContact CE2-CD2 3.71Å; Y236-L283 HydrophobicContact CG-CD2 3.66Å; L283-V295 PolarHBondContact N-O 3.25Å; L283-L297 HydrophobicContact CD1-CD1 4.14Å
284G98.4Very high97.1Very high0 Ų036.4 Ų36.40%019%0.191CC..EExtended strand (participates in β ladder)trans-158.6149.7178.300000112F22 A294 V295F22-G284 VanDerWaalsContact CE1-C 3.47Å; G284-A294 CarbonylContact O-C 3.44Å; G284-A294 WeakPolarHBondContact O-CA 3.27Å; G284-V295 PolarHBondContact O-N 3.1Å
285C98.6Very high97.1Very high8 Ų835.2 Ų35.25%0.05419%0.185CC..EExtended strand (participates in β ladder)trans-150.9152.9165.365.30000111.9A250 I256 A293 A294A250-C285 HydrophobicContact CB-CB 3.92Å; I256-C285 HydrophobicContact CD1-CB 4.43Å; C285-A293 CarbonylContact C-O 3.41Å; C285-A293 WeakPolarHBondContact CA-O 3.44Å; C285-A293 WeakPolarHBondContact CB-O 3.3Å; C285-A294 HydrophobicContact CB-CB 4.37Å
286T97.8Very high97.2Very high10 Ų1028 Ų286%0.06115%0.152CC..EExtended strand (participates in β ladder)trans-151.2152.1170.3-160.30000111.7F22 A24 L31 S239 A293F22-T286 HydrophobicContact CD2-CG2 3.74Å; F22-T286 HydrophobicContact CE2-CG2 3.35Å; F22-T286 HydrophobicContact CZ-CG2 4.06Å; A24-T286 HydrophobicContact CB-CG2 4.28Å; L31-T286 HydrophobicContact CD2-CG2 3.6Å; S239-T286 WeakPolarHBondContact OG-CA 3.17Å; T286-A293 PolarHBondContact N-O 3.23Å; T286-A293 PolarHBondContact O-N 3.21Å
287W97Very high97.2Very high13 Ų1322 Ų225%0.04912%0.12CC..EExtended strand (participates in β ladder)trans-78.4141.2166.7-110.6-65.9000111.6A24 S239 S241 L246 V248 K291 V292 V306A24-W287 WeakPolarHBondContact CB-O 3.48Å; S239-W287 VanDerWaalsContact O-CZ3 3.23Å; S239-W287 WeakPolarHBondContact O-CZ3 3.27Å; S239-W287 PolarHBondContact OG-N 2.64Å; S239-W287 VanDerWaalsContact OG-N 3.07Å; S241-W287 VanDerWaalsContact CA-CZ3 3.43Å; S241-W287 VanDerWaalsContact CB-CH2 3.45Å; S241-W287 VanDerWaalsContact CB-CZ3 3.43Å; L246-W287 HydrophobicContact CB-CH2 3.37Å; L246-W287 HydrophobicContact CB-CZ2 3.77Å; L246-W287 HydrophobicContact CB-CZ3 4.47Å; L246-W287 WeakPolarHBondContact O-CH2 3.47Å; L246-W287 WeakPolarHBondContact O-CZ3 3.25Å; V248-W287 HydrophobicContact CG1-CH2 4.27Å; V248-W287 HydrophobicContact CG1-CZ2 4.41Å; V248-W287 HydrophobicContact CG2-CE3 4.39Å; V248-W287 HydrophobicContact CG2-CZ3 4.44Å; W287-K291 WeakPolarHBondContact CA-O 3.26Å; W287-V292 HydrophobicContact CD2-CG2 3.99Å; W287-V292 HydrophobicContact CG-CG2 3.98Å; W287-V292 HydrophobicContact CZ2-CG2 4.25Å; W287-V292 VanDerWaalsContact NE1-CG2 3.34Å; W287-V306 HydrophobicContact CZ2-CG1 4.31Å
288V95.7Very high97.2Very high1 Ų120.2 Ų20.21%0.00611%0.113CC..EExtended strand (participates in β ladder)trans-134.994.4172.6570000108.6A24 G28 L31 I44 N290 K291A24-V288 HydrophobicContact CB-CB 3.79Å; A24-V288 HydrophobicContact CB-CG2 4.01Å; G28-V288 VanDerWaalsContact C-CG2 3.48Å; G28-V288 WeakPolarHBondContact O-CG2 3.33Å; L31-V288 HydrophobicContact CD2-CB 3.91Å; L31-V288 HydrophobicContact CD2-CG1 4.06Å; L31-V288 HydrophobicContact CD2-CG2 4.3Å; I44-V288 HydrophobicContact CG1-CG1 4.33Å; I44-V288 HydrophobicContact CG1-CG2 4.21Å; V288-N290 PolarHBondContact O-N 3.02Å; V288-K291 HydrophobicContact CG1-CB 3.99Å; V288-K291 PolarHBondContact N-O 3.36Å; V288-K291 PolarHBondContact O-N 2.87Å
289G93.6Very high97.2Very high20 Ų2016.5 Ų16.521%0.2069%0.094CC..THydrogen-bonded Turntrans60.2-124.1-172.300000111.3G28 K291G28-G289 VanDerWaalsContact CA-N 3.32Å; G289-K291 PolarHBondContact O-N 3.27Å
290N94.7Very high97.3Very high69 Ų6913 Ų1337%0.3698%0.078SC..THydrogen-bonded Turntrans-88.720.1176.5-69.1-24.8000113.6Q243 V288 V306Q243-N290 PolarHBondContact OE1-OD1 2.85Å; V288-N290 PolarHBondContact O-N 3.02Å; N290-V306 CarbonylContact O-C 3.58Å; N290-V306 PolarHBondContact O-N 3.09Å
291K96.4Very high97.3Very high38 Ų3811.5 Ų11.517%0.1657%0.07CC..EExtended strand (participates in β ladder)trans-129.6154.8-178.4-52.9-169.1-173.377.70110.9I44 W287 V288 G289 V303 F304 D305I44-K291 HydrophobicContact CG2-CD 4.05Å; W287-K291 WeakPolarHBondContact CA-O 3.26Å; V288-K291 HydrophobicContact CG1-CB 3.99Å; V288-K291 PolarHBondContact N-O 3.36Å; V288-K291 PolarHBondContact O-N 2.87Å; G289-K291 PolarHBondContact O-N 3.27Å; K291-V303 HydrophobicContact CB-CG1 4.01Å; K291-V303 HydrophobicContact CD-CG1 3.7Å; K291-V303 HydrophobicContact CG-CG1 4.46Å; K291-F304 CarbonylContact C-O 3.53Å; K291-F304 WeakPolarHBondContact CA-O 3.48Å; K291-F304 VanDerWaalsContact CB-O 3.26Å; K291-F304 WeakPolarHBondContact CB-O 3.47Å; K291-D305 WeakPolarHBondContact CD-OD1 3.24Å; K291-D305 VanDerWaalsContact CE-OD1 3.25Å; K291-D305 WeakPolarHBondContact CE-OD1 3.47Å; K291-D305 WeakPolarHBondContact CG-OD1 3.36Å
292V97.8Very high97.3Very high0 Ų010.5 Ų10.50%07%0.065CC..EExtended strand (participates in β ladder)trans-113.9132.2172.1174.70000108.4V248 I256 W287 V303 F304 V306V248-V292 HydrophobicContact CB-CG1 4.48Å; V248-V292 HydrophobicContact CG1-CG1 4.35Å; V248-V292 HydrophobicContact CG1-CG2 3.99Å; V248-V292 HydrophobicContact CG2-CG1 3.9Å; V248-V292 HydrophobicContact CG2-CG2 4.31Å; I256-V292 HydrophobicContact CD1-CG1 3.66Å; W287-V292 HydrophobicContact CD2-CG2 3.99Å; W287-V292 HydrophobicContact CG-CG2 3.98Å; W287-V292 HydrophobicContact CZ2-CG2 4.25Å; W287-V292 VanDerWaalsContact NE1-CG2 3.34Å; V292-V303 CarbonylContact O-C 3.58Å; V292-V303 WeakPolarHBondContact O-CA 3.46Å; V292-F304 HydrophobicContact CB-CB 4.37Å; V292-F304 PolarHBondContact N-O 3.05Å; V292-F304 PolarHBondContact O-N 3.27Å; V292-V306 HydrophobicContact CB-CG2 4.16Å; V292-V306 HydrophobicContact CG2-CB 4.13Å; V292-V306 HydrophobicContact CG2-CG2 3.72Å
293A98.3Very high97.2Very high0 Ų010.5 Ų10.50%07%0.065CC..EExtended strand (participates in β ladder)trans-103.3131.4169.400000109.3F22 L31 C285 T286 I301 H302F22-A293 HydrophobicContact CE2-CB 4.09Å; F22-A293 HydrophobicContact CZ-CB 4.37Å; L31-A293 HydrophobicContact CD1-CB 3.49Å; L31-A293 VanDerWaalsContact CD1-CB 3.49Å; L31-A293 HydrophobicContact CD2-CB 3.95Å; L31-A293 HydrophobicContact CG-CB 4.34Å; C285-A293 CarbonylContact C-O 3.41Å; C285-A293 WeakPolarHBondContact CA-O 3.44Å; C285-A293 WeakPolarHBondContact CB-O 3.3Å; T286-A293 PolarHBondContact N-O 3.23Å; T286-A293 PolarHBondContact O-N 3.21Å; A293-I301 HydrophobicContact CB-CG2 4.14Å; A293-H302 CarbonylContact C-O 3.28Å; A293-H302 WeakPolarHBondContact CA-O 3.39Å
294A98.6Very high97.2Very high0 Ų010.5 Ų10.50%07%0.065CC..EExtended strand (participates in β ladder)trans-123142.5173.100000110I256 L282 G284 C285 I301 H302 F304I256-A294 HydrophobicContact CD1-CB 4.03Å; L282-A294 HydrophobicContact CD1-CB 4.31Å; L282-A294 HydrophobicContact CD2-CB 4.48Å; G284-A294 CarbonylContact O-C 3.44Å; G284-A294 WeakPolarHBondContact O-CA 3.27Å; C285-A294 HydrophobicContact CB-CB 4.37Å; A294-I301 CarbonylContact O-C 3.6Å; A294-I301 WeakPolarHBondContact O-CA 3.2Å; A294-H302 PolarHBondContact N-O 2.86Å; A294-H302 PolarHBondContact O-N 3.18Å; A294-F304 HydrophobicContact CB-CE2 4.05Å
295V98.6Very high97.1Very high1 Ų113.2 Ų13.21%0.0068%0.08CC..EExtended strand (participates in β ladder)trans-116.1126.6-178.4-175.40000110.5P12 V14 L20 F22 L282 L283 G284 S300 I301P12-V295 HydrophobicContact CB-CG1 4.39Å; P12-V295 HydrophobicContact CG-CG1 4.13Å; P12-V295 HydrophobicContact CG-CG2 4.49Å; V14-V295 HydrophobicContact CG2-CG1 3.85Å; L20-V295 HydrophobicContact CD2-CB 3.75Å; L20-V295 HydrophobicContact CD2-CG1 3.59Å; L20-V295 HydrophobicContact CD2-CG2 3.96Å; F22-V295 HydrophobicContact CD1-CG2 4.22Å; F22-V295 HydrophobicContact CE1-CB 4.27Å; F22-V295 HydrophobicContact CE1-CG2 3.55Å; F22-V295 HydrophobicContact CE2-CG2 4.26Å; F22-V295 HydrophobicContact CZ-CG2 3.59Å; L282-V295 WeakPolarHBondContact CA-O 3.19Å; L283-V295 PolarHBondContact N-O 3.25Å; G284-V295 PolarHBondContact O-N 3.1Å; V295-S300 WeakPolarHBondContact CA-O 3.44Å; V295-I301 HydrophobicContact CG2-CG1 4.16Å; V295-I301 HydrophobicContact CG2-CG2 4.49Å
296S98.2Very high97Very high2 Ų213 Ų131%0.0148%0.078CC..EExtended strand (participates in β ladder)trans-86.4166.4177.869.80000112.6M279 M281 G298 G299 S300M279-S296 WeakPolarHBondContact O-CB 3.29Å; M281-S296 CarbonylContact O-C 3.53Å; M281-S296 VanDerWaalsContact O-CA 3.24Å; M281-S296 WeakPolarHBondContact O-CA 3.47Å; S296-G298 PolarHBondContact O-N 3.41Å; S296-G299 WeakPolarHBondContact O-CA 3.46Å; S296-G299 PolarHBondContact O-N 2.87Å; S296-S300 PolarHBondContact N-O 3.17Å; S296-S300 PolarHBondContact OG-N 2.56Å; S296-S300 PolarHBondContact OG-O 3.29Å
297L97.6Very high96.9Very high11 Ų1115.5 Ų15.56%0.0589%0.094CC..THydrogen-bonded Turntrans-60.3-28174.5175.861.4000112.4V14 R16 L278 M279 M281 L283 G299 K324V14-L297 HydrophobicContact CG1-CD1 4.14Å; R16-L297 HydrophobicContact CB-CD1 3.75Å; R16-L297 HydrophobicContact CB-CD2 4.13Å; R16-L297 HydrophobicContact CG-CD2 4.13Å; L278-L297 HydrophobicContact CD1-CD2 4.23Å; L278-L297 HydrophobicContact CG-CD2 4.11Å; M279-L297 PolarHBondContact O-N 2.82Å; M279-L297 VanDerWaalsContact O-N 3.15Å; M279-L297 HydrophobicContact SD-CD2 4.43Å; M279-L297 HydrophobicContact SD-CG 4.21Å; M281-L297 HydrophobicContact CB-CB 4.14Å; M281-L297 PolarHBondContact O-N 3.4Å; L283-L297 HydrophobicContact CD1-CD1 4.14Å; L297-G299 PolarHBondContact O-N 3.36Å; L297-K324 PolarHBondContact O-NZ 3.37Å
298G95Very high96.7Very high20 Ų2018.2 Ų18.221%0.20611%0.113CC..THydrogen-bonded Turntrans-65.7-11.7169.200000114.1M279 S296 S300M279-G298 PolarHBondContact O-N 3.21Å; S296-G298 PolarHBondContact O-N 3.41Å; G298-S300 VanDerWaalsContact C-N 3.29Å
299G96.2Very high96.5Very high0 Ų020.6 Ų20.60%014%0.138CC..  trans85.3-4.9-173.200000113.6L11 P12 S296 L297L11-G299 WeakPolarHBondContact CB-O 3.29Å; P12-G299 WeakPolarHBondContact CD-O 3.41Å; S296-G299 WeakPolarHBondContact O-CA 3.46Å; S296-G299 PolarHBondContact O-N 2.87Å; L297-G299 PolarHBondContact O-N 3.36Å
300S97.5Very high96.6Very high17 Ų1720.6 Ų20.612%0.11914%0.135CC..  trans-66.3139.9-178.4-60.60000110.8V295 S296 G298 I320 H321V295-S300 WeakPolarHBondContact CA-O 3.44Å; S296-S300 PolarHBondContact N-O 3.17Å; S296-S300 PolarHBondContact OG-N 2.56Å; S296-S300 PolarHBondContact OG-O 3.29Å; G298-S300 VanDerWaalsContact C-N 3.29Å; S300-I320 WeakPolarHBondContact CA-O 3.24Å; S300-H321 PolarHBondContact OG-ND1 3.42Å
301I98Very high96.6Very high1 Ų122.8 Ų22.81%0.00514%0.142CC..EExtended strand (participates in β ladder)trans-103.1115.7179.5-49.9174.6000108.1L11 P12 L31 Y33 A293 A294 V295 V303 S319 I320L11-I301 HydrophobicContact CD2-CG1 4.41Å; P12-I301 HydrophobicContact CG-CD1 4.42Å; P12-I301 HydrophobicContact CG-CG1 4.5Å; L31-I301 HydrophobicContact CD1-CG2 3.98Å; Y33-I301 HydrophobicContact CD1-CD1 4.26Å; Y33-I301 HydrophobicContact CE1-CD1 3.78Å; A293-I301 HydrophobicContact CB-CG2 4.14Å; A294-I301 CarbonylContact O-C 3.6Å; A294-I301 WeakPolarHBondContact O-CA 3.2Å; V295-I301 HydrophobicContact CG2-CG1 4.16Å; V295-I301 HydrophobicContact CG2-CG2 4.49Å; I301-V303 HydrophobicContact CG2-CG2 4.38Å; I301-S319 CarbonylContact O-C 3.49Å; I301-S319 VanDerWaalsContact O-CA 3.31Å; I301-S319 WeakPolarHBondContact O-CA 3.41Å; I301-I320 HydrophobicContact CB-CB 4.22Å; I301-I320 HydrophobicContact CB-CD1 4.38Å; I301-I320 PolarHBondContact N-O 3.19Å; I301-I320 VanDerWaalsContact N-O 3.08Å; I301-I320 PolarHBondContact O-N 3.1Å
302H98.1Very high96.6Very high9 Ų925.2 Ų25.24%0.04216%0.163CC..EExtended strand (participates in β ladder)trans-101.8121.2179.9-54.4-73.7000109.5F274 A293 A294 F304 P316 S319F274-H302 HydrophobicContact CE1-CB 4.35Å; F274-H302 AromaticContact CE1-CD2 3.84Å; F274-H302 AromaticContact CE1-CE1 3.69Å; F274-H302 AromaticContact CE1-CG 3.66Å; F274-H302 AromaticContact CE1-ND1 3.59Å; F274-H302 AromaticContact CE1-NE2 3.87Å; F274-H302 HydrophobicContact CZ-CB 3.82Å; F274-H302 AromaticContact CZ-CD2 3.63Å; F274-H302 AromaticContact CZ-CG 3.5Å; F274-H302 AromaticContact CZ-ND1 3.93Å; A293-H302 CarbonylContact C-O 3.28Å; A293-H302 WeakPolarHBondContact CA-O 3.39Å; A294-H302 PolarHBondContact N-O 2.86Å; A294-H302 PolarHBondContact O-N 3.18Å; H302-F304 HydrophobicContact CB-CE2 3.88Å; H302-F304 HydrophobicContact CB-CZ 4.33Å; H302-P316 HydrophobicContact CB-CB 4.2Å; H302-P316 HydrophobicContact CB-CG 4.07Å; H302-S319 PolarHBondContact ND1-OG 3.38Å
303V97.7Very high96.5Very high0 Ų025.9 Ų25.90%017%0.167CC..EExtended strand (participates in β ladder)trans-108.1123.5-175.9-178.20000109.8I44 K291 V292 I301 P316 K317 F318I44-V303 HydrophobicContact CD1-CG2 4.29Å; I44-V303 HydrophobicContact CG2-CG1 4.04Å; K291-V303 HydrophobicContact CB-CG1 4.01Å; K291-V303 HydrophobicContact CD-CG1 3.7Å; K291-V303 HydrophobicContact CG-CG1 4.46Å; V292-V303 CarbonylContact O-C 3.58Å; V292-V303 WeakPolarHBondContact O-CA 3.46Å; I301-V303 HydrophobicContact CG2-CG2 4.38Å; V303-P316 CarbonylContact O-C 3.57Å; V303-P316 WeakPolarHBondContact O-CA 3.49Å; V303-K317 WeakPolarHBondContact O-CB 3.46Å; V303-K317 PolarHBondContact O-N 3.45Å; V303-F318 HydrophobicContact CB-CD1 4.28Å; V303-F318 HydrophobicContact CB-CD2 4.42Å; V303-F318 HydrophobicContact CB-CE1 3.92Å; V303-F318 HydrophobicContact CB-CE2 4.07Å; V303-F318 HydrophobicContact CB-CZ 3.82Å; V303-F318 HydrophobicContact CG1-CE1 3.9Å; V303-F318 HydrophobicContact CG1-CZ 3.99Å; V303-F318 HydrophobicContact CG2-CD2 4.37Å; V303-F318 HydrophobicContact CG2-CE1 4.37Å; V303-F318 HydrophobicContact CG2-CE2 3.73Å; V303-F318 HydrophobicContact CG2-CZ 3.75Å; V303-F318 PolarHBondContact N-O 3.32Å
304F98Very high96.4Very high0 Ų028.6 Ų28.60%019%0.186CC..EExtended strand (participates in β ladder)trans-109.1134.9-179.5-59-98.2000109.6I256 Y272 F274 K291 V292 A294 H302 V306 L313 S314 P316I256-F304 HydrophobicContact CD1-CE2 4.46Å; I256-F304 HydrophobicContact CG2-CE1 4.18Å; I256-F304 HydrophobicContact CG2-CE2 4.11Å; I256-F304 HydrophobicContact CG2-CZ 3.67Å; Y272-F304 AromaticContact CD1-CE1 3.71Å; Y272-F304 HydrophobicContact CD1-CE1 3.71Å; Y272-F304 AromaticContact CD1-CZ 3.92Å; Y272-F304 HydrophobicContact CD1-CZ 3.92Å; Y272-F304 HydrophobicContact CE1-CE1 4.38Å; Y272-F304 AromaticContact CG-CE1 3.94Å; Y272-F304 HydrophobicContact CG-CE1 3.94Å; F274-F304 HydrophobicContact CE2-CZ 4.13Å; F274-F304 AromaticContact CZ-CZ 3.84Å; F274-F304 HydrophobicContact CZ-CZ 3.84Å; K291-F304 CarbonylContact C-O 3.53Å; K291-F304 WeakPolarHBondContact CA-O 3.48Å; K291-F304 VanDerWaalsContact CB-O 3.26Å; K291-F304 WeakPolarHBondContact CB-O 3.47Å; V292-F304 HydrophobicContact CB-CB 4.37Å; V292-F304 PolarHBondContact N-O 3.05Å; V292-F304 PolarHBondContact O-N 3.27Å; A294-F304 HydrophobicContact CB-CE2 4.05Å; H302-F304 HydrophobicContact CB-CE2 3.88Å; H302-F304 HydrophobicContact CB-CZ 4.33Å; F304-V306 HydrophobicContact CB-CG2 3.96Å; F304-V306 PolarHBondContact O-N 3.26Å; F304-L313 HydrophobicContact CB-CD1 3.97Å; F304-L313 HydrophobicContact CD1-CD1 3.96Å; F304-L313 HydrophobicContact CD1-CD2 4.29Å; F304-L313 HydrophobicContact CD1-CG 3.95Å; F304-L313 HydrophobicContact CE1-CD2 4.33Å; F304-L313 HydrophobicContact CE1-CG 4.34Å; F304-L313 HydrophobicContact CG-CD1 4.12Å; F304-S314 VanDerWaalsContact CD1-O 3.26Å; F304-S314 WeakPolarHBondContact CD1-O 3.36Å; F304-P316 HydrophobicContact CD1-CB 4.46Å; F304-P316 HydrophobicContact CD1-CG 4.3Å; F304-P316 HydrophobicContact CE1-CB 4.24Å; F304-P316 HydrophobicContact CE1-CG 3.61Å; F304-P316 HydrophobicContact CE2-CG 4.3Å; F304-P316 HydrophobicContact CZ-CB 4.33Å; F304-P316 HydrophobicContact CZ-CG 3.62Å
305D96.4Very high96.4Very high58 Ų5832.5 Ų32.531%0.3121%0.211SC..EExtended strand (participates in β ladder)trans-76.8121.8165.4-78.6-30.2000108.5K291 K317K291-D305 WeakPolarHBondContact CD-OD1 3.24Å; K291-D305 VanDerWaalsContact CE-OD1 3.25Å; K291-D305 WeakPolarHBondContact CE-OD1 3.47Å; K291-D305 WeakPolarHBondContact CG-OD1 3.36Å; D305-K317 IonicContact OD1-NZ 2.87Å; D305-K317 PolarHBondContact OD1-NZ 2.98Å; D305-K317 VanDerWaalsContact OD2-CD 3.29Å; D305-K317 WeakPolarHBondContact OD2-CD 3.3Å; D305-K317 WeakPolarHBondContact OD2-CE 3.47Å; D305-K317 IonicContact OD2-NZ 3.76Å; D305-K317 PolarHBondContact OD2-NZ 3.11Å
306V96.7Very high96.3Very high2 Ų233.6 Ų33.61%0.01222%0.218CC..  trans-136.774.9-179.9-168.80000108.3L258 W287 N290 V292 F304 L313L258-V306 HydrophobicContact CD1-CG1 4.17Å; W287-V306 HydrophobicContact CZ2-CG1 4.31Å; N290-V306 CarbonylContact O-C 3.58Å; N290-V306 PolarHBondContact O-N 3.09Å; V292-V306 HydrophobicContact CB-CG2 4.16Å; V292-V306 HydrophobicContact CG2-CB 4.13Å; V292-V306 HydrophobicContact CG2-CG2 3.72Å; F304-V306 HydrophobicContact CB-CG2 3.96Å; F304-V306 PolarHBondContact O-N 3.26Å; V306-L313 HydrophobicContact CG2-CD1 3.52Å
307P94.7Very high96.2Very high64 Ų6439.2 Ų39.242%0.41624%0.242SC..  trans-62.1162.3178.625.4-34.5000112.4G309 S310P307-G309 PolarHBondContact O-N 3.21Å; P307-S310 VanDerWaalsContact CD-OG 3.24Å; P307-S310 WeakPolarHBondContact CD-OG 3.29Å; P307-S310 WeakPolarHBondContact CG-OG 3.33Å; P307-S310 WeakPolarHBondContact O-CB 3.45Å; P307-S310 PolarHBondContact O-N 3.11Å; P307-S310 VanDerWaalsContact O-N 3.15Å; P307-S310 PolarHBondContact O-OG 3.33Å
308P92.7Very high96.1Very high69 Ų6941.2 Ų41.245%0.44825%0.251SS..THydrogen-bonded Turntrans-54.4132.2175.8-25.935.4000111.6Q243Q243-P308 HydrophobicContact CB-CG 4.34Å
309G91.2Very high96.1Very high51 Ų5142 Ų4253%0.52625%0.253SS..THydrogen-bonded Turntrans85.80.3179.700000115.4P307 K311P307-G309 PolarHBondContact O-N 3.21Å; G309-K311 PolarHBondContact O-N 3.4Å
310S95.7Very high96.2Very high21 Ų2142.1 Ų42.115%0.14725%0.253CS..  trans-51.5131.6173.7-77.30000112.6P307P307-S310 VanDerWaalsContact CD-OG 3.24Å; P307-S310 WeakPolarHBondContact CD-OG 3.29Å; P307-S310 WeakPolarHBondContact CG-OG 3.33Å; P307-S310 WeakPolarHBondContact O-CB 3.45Å; P307-S310 PolarHBondContact O-N 3.11Å; P307-S310 VanDerWaalsContact O-N 3.15Å; P307-S310 PolarHBondContact O-OG 3.33Å
311K96Very high96.1Very high115 Ų11544.1 Ų44.150%0.526%0.261SS..  trans-109.8-9.4174.5-59.6-61.8-180177.80113.1S260 E262 L269 S270 G309S260-K311 PolarHBondContact OG-NZ 3.06Å; E262-K311 IonicContact OE1-NZ 2.68Å; L269-K311 HydrophobicContact CD1-CD 4.06Å; L269-K311 HydrophobicContact CD2-CD 3.87Å; S270-K311 PolarHBondContact OG-O 2.9Å; G309-K311 PolarHBondContact O-N 3.4Å
312S95.5Very high96.1Very high88 Ų8844.5 Ų44.562%0.61527%0.265SS*.SBendtrans-129.6157.9175.960.80000111.2S270S270-S312 VanDerWaalsContact OG-C 3.31Å; S270-S312 WeakPolarHBondContact OG-CA 3.36Å
313L95.7Very high96Very high14 Ų1444.1 Ų44.17%0.07326%0.263CS..  trans-112.9110.3174.1-167.465.7000108.7I256 S270 F304 V306I256-L313 HydrophobicContact CB-CD2 4.25Å; I256-L313 HydrophobicContact CG1-CD2 4Å; I256-L313 HydrophobicContact CG2-CD2 3.49Å; I256-L313 VanDerWaalsContact CG2-CD2 3.49Å; S270-L313 PolarHBondContact OG-N 3.41Å; F304-L313 HydrophobicContact CB-CD1 3.97Å; F304-L313 HydrophobicContact CD1-CD1 3.96Å; F304-L313 HydrophobicContact CD1-CD2 4.29Å; F304-L313 HydrophobicContact CD1-CG 3.95Å; F304-L313 HydrophobicContact CE1-CD2 4.33Å; F304-L313 HydrophobicContact CE1-CG 4.34Å; F304-L313 HydrophobicContact CG-CD1 4.12Å; V306-L313 HydrophobicContact CG2-CD1 3.52Å
314S96.2Very high95.8Very high58 Ų5846.1 Ų46.141%0.40627%0.272SS..PPolyproline II helixtrans-69.4169.3174.163.20000111F304F304-S314 VanDerWaalsContact CD1-O 3.26Å; F304-S314 WeakPolarHBondContact CD1-O 3.36Å
315P98.1Very high95.6Very high81 Ų8148.7 Ų48.753%0.52629%0.285SS..SBendtrans-53.2157.4164.4-23.834.1000112Y272 K317Y272-P315 HydrophobicContact CD2-CB 4.38Å; Y272-P315 HydrophobicContact CD2-CG 4.4Å; Y272-P315 HydrophobicContact CE2-CB 3.73Å; Y272-P315 HydrophobicContact CE2-CG 3.88Å; P315-K317 PolarHBondContact O-N 2.81Å
316P97.8Very high95.6Very high24 Ų2449.1 Ų49.116%0.15629%0.285CS..PPolyproline II helixtrans-52.5132.3175.3-2027.3000110.6Y272 F274 H302 V303 F304 F318Y272-P316 HydrophobicContact CE1-CG 4.08Å; F274-P316 HydrophobicContact CE1-CG 4.08Å; F274-P316 HydrophobicContact CZ-CG 4.04Å; H302-P316 HydrophobicContact CB-CB 4.2Å; H302-P316 HydrophobicContact CB-CG 4.07Å; V303-P316 CarbonylContact O-C 3.57Å; V303-P316 WeakPolarHBondContact O-CA 3.49Å; F304-P316 HydrophobicContact CD1-CB 4.46Å; F304-P316 HydrophobicContact CD1-CG 4.3Å; F304-P316 HydrophobicContact CE1-CB 4.24Å; F304-P316 HydrophobicContact CE1-CG 3.61Å; F304-P316 HydrophobicContact CE2-CG 4.3Å; F304-P316 HydrophobicContact CZ-CB 4.33Å; F304-P316 HydrophobicContact CZ-CG 3.62Å; P316-F318 PolarHBondContact O-N 2.94Å
317K96.1Very high95.7Very high121 Ų12149 Ų4953%0.52628%0.284SS..SBendtrans-56.7-43.3172.1-174.5-165.9-167.9122.30110.6V303 D305 P315V303-K317 WeakPolarHBondContact O-CB 3.46Å; V303-K317 PolarHBondContact O-N 3.45Å; D305-K317 IonicContact OD1-NZ 2.87Å; D305-K317 PolarHBondContact OD1-NZ 2.98Å; D305-K317 VanDerWaalsContact OD2-CD 3.29Å; D305-K317 WeakPolarHBondContact OD2-CD 3.3Å; D305-K317 WeakPolarHBondContact OD2-CE 3.47Å; D305-K317 IonicContact OD2-NZ 3.76Å; D305-K317 PolarHBondContact OD2-NZ 3.11Å; P315-K317 PolarHBondContact O-N 2.81Å
318F94.9Very high95.8Very high53 Ų5346.8 Ų46.823%0.23227%0.27CS..EExtended strand (participates in β ladder)trans-156164.7171.862.8-88000109.7I44 V303 P316 I320I44-F318 HydrophobicContact CG2-CZ 3.96Å; V303-F318 HydrophobicContact CB-CD1 4.28Å; V303-F318 HydrophobicContact CB-CD2 4.42Å; V303-F318 HydrophobicContact CB-CE1 3.92Å; V303-F318 HydrophobicContact CB-CE2 4.07Å; V303-F318 HydrophobicContact CB-CZ 3.82Å; V303-F318 HydrophobicContact CG1-CE1 3.9Å; V303-F318 HydrophobicContact CG1-CZ 3.99Å; V303-F318 HydrophobicContact CG2-CD2 4.37Å; V303-F318 HydrophobicContact CG2-CE1 4.37Å; V303-F318 HydrophobicContact CG2-CE2 3.73Å; V303-F318 HydrophobicContact CG2-CZ 3.75Å; V303-F318 PolarHBondContact N-O 3.32Å; P316-F318 PolarHBondContact O-N 2.94Å; F318-I320 HydrophobicContact CD2-CG1 4.14Å; F318-I320 HydrophobicContact CE2-CD1 4Å; F318-I320 HydrophobicContact CE2-CG1 3.94Å
319S95.8Very high96Very high37 Ų3743.9 Ų43.926%0.25925%0.251SS..EExtended strand (participates in β ladder)trans-126.4141.9173-59.20000109.4I301 H302 H321I301-S319 CarbonylContact O-C 3.49Å; I301-S319 VanDerWaalsContact O-CA 3.31Å; I301-S319 WeakPolarHBondContact O-CA 3.41Å; H302-S319 PolarHBondContact ND1-OG 3.38Å; S319-H321 WeakPolarHBondContact CB-NE2 3.35Å
320I96.5Very high96.4Very high1 Ų141.5 Ų41.51%0.00523%0.227CC..EExtended strand (participates in β ladder)trans-101.1121.2174.2-62.7162.1000107.4L11 S300 I301 F318 L357L11-I320 HydrophobicContact CD2-CG2 3.98Å; S300-I320 WeakPolarHBondContact CA-O 3.24Å; I301-I320 HydrophobicContact CB-CB 4.22Å; I301-I320 HydrophobicContact CB-CD1 4.38Å; I301-I320 PolarHBondContact N-O 3.19Å; I301-I320 VanDerWaalsContact N-O 3.08Å; I301-I320 PolarHBondContact O-N 3.1Å; F318-I320 HydrophobicContact CD2-CG1 4.14Å; F318-I320 HydrophobicContact CE2-CD1 4Å; F318-I320 HydrophobicContact CE2-CG1 3.94Å; I320-L357 HydrophobicContact CG1-CD2 4.38Å
321H97.1Very high96.5Very high60 Ų6044.5 Ų44.528%0.27824%0.235SC..  trans-112.9177.4174.2-54.2-68.8000110.7S300 S319 M360S300-H321 PolarHBondContact OG-ND1 3.42Å; S319-H321 WeakPolarHBondContact CB-NE2 3.35Å; H321-M360 HydrophobicContact CB-CG 3.86Å; H321-M360 HydrophobicContact CB-SD 4.23Å
322G96.6Very high96.5Very high8 Ų840.2 Ų40.28%0.08222%0.216CC..  trans143.2-163.1-17600000111.5L11L11-G322 WeakPolarHBondContact CD1-O 3.39Å
323H96.8Very high96.5Very high1 Ų136.4 Ų36.41%0.00519%0.189CC..  trans-93.3141-179.1-62.6-63.2000111.9P10 L11 I327 T341 S343 S347P10-H323 CarbonylContact C-O 3.57Å; P10-H323 VanDerWaalsContact CA-O 3.27Å; P10-H323 WeakPolarHBondContact CA-O 3.25Å; P10-H323 WeakPolarHBondContact CB-O 3.23Å; L11-H323 PolarHBondContact N-O 3.12Å; H323-I327 HydrophobicContact CB-CG1 4.15Å; H323-T341 PolarHBondContact CD2-OG1 3.17Å; H323-T341 VanDerWaalsContact CD2-OG1 3.25Å; H323-T341 PolarHBondContact NE2-OG1 2.89Å; H323-S343 VanDerWaalsContact ND1-CB 3.33Å; H323-S343 WeakPolarHBondContact ND1-CB 3.32Å; H323-S347 PolarHBondContact CE1-O 3.48Å; H323-S347 PolarHBondContact ND1-OG 2.72Å
324K93.6Very high96.3Very high43 Ų4340.5 Ų40.519%0.18722%0.215CC..SBendtrans-103.3-11.7170.761.1174.1-178.5-1730113.2L11 R13 L297L11-K324 HydrophobicContact CB-CB 4.15Å; R13-K324 WeakPolarHBondContact CG-O 3.27Å; L297-K324 PolarHBondContact O-NZ 3.37Å
325L94.1Very high96.1Very high53 Ų5343.3 Ų43.328%0.27723%0.232SC..SBendtrans-124.1-172.5-178.4-71.8173.5000110.2I327 D345 G613L325-I327 PolarHBondContact O-N 2.72Å; L325-D345 HydrophobicContact CD1-CB 3.87Å; L325-G613 WeakPolarHBondContact O-CA 3.14Å
326H96Very high95.8Very high67 Ų6742.4 Ų42.431%0.3122%0.223SC..  trans-60.5126.1-173.9-52-41000111.2T328 S343 S344 H611H326-T328 PolarHBondContact O-N 3.4Å; H326-S343 CarbonylContact O-C 3.48Å; H326-S343 WeakPolarHBondContact O-CA 3.49Å; H326-S343 WeakPolarHBondContact O-CB 3.32Å; H326-S343 PolarHBondContact O-OG 3.31Å; H326-S344 PolarHBondContact O-N 3.04Å; H326-H611 HydrophobicContact CB-CB 4.34Å; H326-H611 PolarHBondContact ND1-O 2.92Å
327I98.3Very high95.6Very high0 Ų045.3 Ų45.30%024%0.237CC..EExtended strand (participates in β ladder)trans-75.7121.3164.6-64.5170.3000106.8H323 L325 T341 A342 T596 A610 G613 I615H323-I327 HydrophobicContact CB-CG1 4.15Å; L325-I327 PolarHBondContact O-N 2.72Å; I327-T341 HydrophobicContact CG2-CG2 4.25Å; I327-A342 WeakPolarHBondContact CA-O 3.2Å; I327-T596 VanDerWaalsContact O-CB 3.31Å; I327-T596 WeakPolarHBondContact O-CB 3.5Å; I327-T596 VanDerWaalsContact O-CG2 3.29Å; I327-T596 WeakPolarHBondContact O-CG2 3.49Å; I327-T596 PolarHBondContact O-OG1 3.42Å; I327-A610 PolarHBondContact N-O 3Å; I327-G613 WeakPolarHBondContact CD1-O 3.49Å; I327-I615 HydrophobicContact CD1-CD1 4.05Å; I327-I615 HydrophobicContact CD1-CG1 3.73Å
328T98Very high95.6Very high18 Ų1842.8 Ų42.811%0.1122%0.224CC..EExtended strand (participates in β ladder)trans-99.1-26.7-174.854.80000112.6H326 A342 Q370 V371H326-T328 PolarHBondContact O-N 3.4Å; T328-A342 PolarHBondContact N-O 3.24Å; T328-A342 PolarHBondContact OG1-O 3.4Å; T328-Q370 HydrophobicContact CG2-CG 3.92Å; T328-V371 VanDerWaalsContact CB-O 3.3Å; T328-V371 WeakPolarHBondContact CB-O 3.37Å; T328-V371 PolarHBondContact OG1-O 2.6Å
329C97Very high95.7Very high7 Ų740.3 Ų40.35%0.04721%0.213CC..EExtended strand (participates in β ladder)trans-156.3154.1173.857.20000111.5T341 A342 I374C329-T341 WeakPolarHBondContact O-CA 3.38Å; C329-A342 PolarHBondContact N-O 2.69Å; C329-A342 PolarHBondContact O-N 2.78Å; C329-I374 HydrophobicContact CB-CG2 3.78Å; C329-I374 VanDerWaalsContact SG-CG2 3.59Å
330A98Very high95.9Very high2 Ų238.6 Ų38.62%0.01720%0.201CC..EExtended strand (participates in β ladder)trans-146.5143.4-179.300000111.3L339 I340 T341 C599 S609A330-L339 HydrophobicContact CB-CD1 4.13Å; A330-I340 CarbonylContact C-O 3.49Å; A330-I340 VanDerWaalsContact CA-O 3.28Å; A330-I340 WeakPolarHBondContact CA-O 3.38Å; A330-T341 HydrophobicContact CB-CG2 3.77Å; A330-C599 PolarHBondContact O-SG 3.04Å; A330-C599 VanDerWaalsContact O-SG 3.39Å; A330-S609 WeakPolarHBondContact CB-OG 3.27Å
331R97.6Very high96Very high84 Ų8438.5 Ų38.532%0.31720%0.201SC..EExtended strand (participates in β ladder)trans-143136.6173.2-72.5-67.5-176.2-83.62.6110.9I340 I374 L376 C599R331-I340 PolarHBondContact N-O 3.16Å; R331-I340 PolarHBondContact O-N 2.85Å; R331-I374 HydrophobicContact CB-CG2 4.33Å; R331-I374 HydrophobicContact CG-CG2 3.67Å; R331-L376 HydrophobicContact CB-CD1 3.49Å; R331-L376 VanDerWaalsContact CB-CD1 3.49Å; R331-L376 HydrophobicContact CB-CG 3.72Å; R331-L376 HydrophobicContact CG-CG 4.5Å; R331-C599 WeakPolarHBondContact CA-SG 3.32Å
332F97.1Very high96Very high25 Ų2535.7 Ų35.711%0.1119%0.188CC..EExtended strand (participates in β ladder)trans-92.5131175.3-173.3-108.4000110.9N337 R338 L339 I353 C599 V601 L607F332-N337 WeakPolarHBondContact CZ-OD1 3.32Å; F332-R338 WeakPolarHBondContact CD2-O 3.24Å; F332-L339 HydrophobicContact CB-CD1 4.45Å; F332-L339 HydrophobicContact CD2-CB 4.08Å; F332-I353 HydrophobicContact CE2-CD1 3.79Å; F332-I353 HydrophobicContact CE2-CG1 4.37Å; F332-I353 HydrophobicContact CE2-CG2 4.23Å; F332-I353 HydrophobicContact CZ-CD1 3.95Å; F332-C599 HydrophobicContact CB-CB 3.69Å; F332-V601 HydrophobicContact CD2-CG2 4.45Å; F332-V601 HydrophobicContact CE1-CB 4.43Å; F332-V601 HydrophobicContact CE1-CG1 4.07Å; F332-V601 HydrophobicContact CE1-CG2 4.41Å; F332-V601 HydrophobicContact CE2-CG2 4.35Å; F332-V601 HydrophobicContact CZ-CG1 3.97Å; F332-V601 HydrophobicContact CZ-CG2 4.32Å; F332-L607 HydrophobicContact CB-CD1 4.43Å; F332-L607 HydrophobicContact CD2-CD1 3.8Å; F332-L607 HydrophobicContact CE2-CD1 4.4Å; F332-L607 HydrophobicContact CG-CD1 4.28Å
333S95.4Very high96.1Very high7 Ų735.3 Ų35.35%0.04918%0.184CC..EExtended strand (participates in β ladder)trans-97.799.2173.4-169.20000109.5N336 N337 R338S333-N336 PolarHBondContact O-N 3.24Å; S333-N336 PolarHBondContact OG-ND2 3.18Å; S333-N337 WeakPolarHBondContact O-CA 3.29Å; S333-N337 PolarHBondContact O-N 2.8Å; S333-R338 PolarHBondContact N-O 2.98Å; S333-R338 PolarHBondContact O-N 2.86Å
334T91.5Very high96.1Very high101 Ų10136.5 Ų36.562%0.6219%0.192SC*.THydrogen-bonded Turntrans-57-45.7177.1-440000113.1N336 N337T334-N336 VanDerWaalsContact C-N 3.28Å; T334-N336 PolarHBondContact O-N 2.81Å; T334-N337 PolarHBondContact O-N 2.95Å
335P91.5Very high96.2Very high117 Ų11737.1 Ų37.176%0.7620%0.198SC*.THydrogen-bonded Turntrans-63.4-32.2-179.3-23.435.1000113.8
336N91.6Very high96.3Very high62 Ų6234.8 Ų34.833%0.33219%0.186SC..THydrogen-bonded Turntrans-96.1-8-179.2-60.6-79.2000112.6S333 T334 R338 G378 I395S333-N336 PolarHBondContact O-N 3.24Å; S333-N336 PolarHBondContact OG-ND2 3.18Å; T334-N336 VanDerWaalsContact C-N 3.28Å; T334-N336 PolarHBondContact O-N 2.81Å; N336-R338 VanDerWaalsContact C-N 3.25Å; N336-R338 HydrophobicContact CB-CG 4.46Å; N336-R338 WeakPolarHBondContact O-CG 3.42Å; N336-R338 PolarHBondContact O-N 3.43Å; N336-G378 PolarHBondContact ND2-O 3.25Å; N336-I395 HydrophobicContact CB-CD1 4.03Å
337N93.8Very high96.4Very high84 Ų8432.9 Ų32.945%0.44918%0.18SC..THydrogen-bonded Turntrans49.344.3-171.8-16836.7000113F332 S333 T334F332-N337 WeakPolarHBondContact CZ-OD1 3.32Å; S333-N337 WeakPolarHBondContact O-CA 3.29Å; S333-N337 PolarHBondContact O-N 2.8Å; T334-N337 PolarHBondContact O-N 2.95Å
338R96.4Very high96.4Very high68 Ų6833 Ų3326%0.25718%0.181SC..EExtended strand (participates in β ladder)trans-130.4137.7-178.2-69.1-65.3-173.9133.78.7110.9F332 S333 N336 I340 W351 E359F332-R338 WeakPolarHBondContact CD2-O 3.24Å; S333-R338 PolarHBondContact N-O 2.98Å; S333-R338 PolarHBondContact O-N 2.86Å; N336-R338 VanDerWaalsContact C-N 3.25Å; N336-R338 HydrophobicContact CB-CG 4.46Å; N336-R338 WeakPolarHBondContact O-CG 3.42Å; N336-R338 PolarHBondContact O-N 3.43Å; R338-I340 HydrophobicContact CB-CD1 4.3Å; R338-W351 WeakPolarHBondContact CA-O 3.46Å; R338-W351 VanDerWaalsContact CD-O 3.27Å; R338-W351 WeakPolarHBondContact CD-O 3.4Å; R338-E359 IonicContact CZ-OE2 3Å; R338-E359 IonicContact NH1-OE2 3.57Å; R338-E359 PolarHBondContact NH1-OE2 2.94Å; R338-E359 IonicContact NH2-OE2 3.97Å; R338-E359 PolarHBondContact NH2-OE2 3.38Å; R338-E359 VanDerWaalsContact NH2-OE2 3.11Å
339L97.9Very high96.4Very high2 Ų232.1 Ų32.11%0.0118%0.176CC..EExtended strand (participates in β ladder)trans-88.9127.9167171.969.2000108.7A330 F332 T341 S350 W351 I353 L607 I615A330-L339 HydrophobicContact CB-CD1 4.13Å; F332-L339 HydrophobicContact CB-CD1 4.45Å; F332-L339 HydrophobicContact CD2-CB 4.08Å; L339-T341 HydrophobicContact CD1-CG2 4.42Å; L339-T341 HydrophobicContact CD2-CG2 4Å; L339-T341 HydrophobicContact CG-CG2 3.93Å; L339-S350 WeakPolarHBondContact O-CA 3.3Å; L339-W351 HydrophobicContact CB-CB 4.16Å; L339-W351 PolarHBondContact N-O 2.77Å; L339-W351 VanDerWaalsContact N-O 3.13Å; L339-W351 PolarHBondContact O-N 2.87Å; L339-I353 HydrophobicContact CB-CG2 4.04Å; L339-L607 HydrophobicContact CB-CD1 4.29Å; L339-L607 HydrophobicContact CD1-CD1 4.16Å; L339-L607 HydrophobicContact CD2-CD1 4.26Å; L339-L607 HydrophobicContact CD2-CD2 4.24Å; L339-L607 HydrophobicContact CG-CD1 4.47Å; L339-I615 HydrophobicContact CD2-CD1 3.79Å; L339-I615 HydrophobicContact CD2-CG1 4.12Å; L339-I615 HydrophobicContact CD2-CG2 3.65Å
340I98.4Very high96.4Very high0 Ų031.9 Ų31.90%017%0.174CC..EExtended strand (participates in β ladder)trans-106.1128.4174.2-49.9-55.2000108.9A330 R331 R338 A349 F361 I374 L376 V381 I395A330-I340 CarbonylContact C-O 3.49Å; A330-I340 VanDerWaalsContact CA-O 3.28Å; A330-I340 WeakPolarHBondContact CA-O 3.38Å; R331-I340 PolarHBondContact N-O 3.16Å; R331-I340 PolarHBondContact O-N 2.85Å; R338-I340 HydrophobicContact CB-CD1 4.3Å; I340-A349 WeakPolarHBondContact CA-O 3.48Å; I340-F361 HydrophobicContact CD1-CE2 4.33Å; I340-F361 HydrophobicContact CD1-CZ 4.27Å; I340-F361 HydrophobicContact CG2-CE2 4.08Å; I340-F361 HydrophobicContact CG2-CZ 4.25Å; I340-I374 HydrophobicContact CB-CD1 3.92Å; I340-I374 HydrophobicContact CG2-CD1 3.46Å; I340-I374 VanDerWaalsContact CG2-CD1 3.46Å; I340-L376 HydrophobicContact CB-CD2 4.39Å; I340-L376 HydrophobicContact CG1-CD2 4.14Å; I340-V381 HydrophobicContact CG1-CG2 4.34Å; I340-V381 HydrophobicContact CG2-CG1 3.94Å; I340-V381 HydrophobicContact CG2-CG2 4.34Å; I340-I395 HydrophobicContact CD1-CD1 3.74Å; I340-I395 HydrophobicContact CD1-CG1 3.76Å; I340-I395 HydrophobicContact CG1-CD1 3.82Å; I340-I395 HydrophobicContact CG1-CG1 4.29Å
341T98.6Very high96.4Very high0 Ų031.9 Ų31.90%017%0.174CC..EExtended strand (participates in β ladder)trans-126.3152.7177.758.80000111H323 I327 C329 A330 L339 M348 A349 W351 I615H323-T341 PolarHBondContact CD2-OG1 3.17Å; H323-T341 VanDerWaalsContact CD2-OG1 3.25Å; H323-T341 PolarHBondContact NE2-OG1 2.89Å; I327-T341 HydrophobicContact CG2-CG2 4.25Å; C329-T341 WeakPolarHBondContact O-CA 3.38Å; A330-T341 HydrophobicContact CB-CG2 3.77Å; L339-T341 HydrophobicContact CD1-CG2 4.42Å; L339-T341 HydrophobicContact CD2-CG2 4Å; L339-T341 HydrophobicContact CG-CG2 3.93Å; T341-M348 CarbonylContact O-C 3.49Å; T341-M348 VanDerWaalsContact O-CA 3.28Å; T341-M348 WeakPolarHBondContact O-CA 3.18Å; T341-A349 PolarHBondContact N-O 2.84Å; T341-A349 PolarHBondContact O-N 3.09Å; T341-W351 PolarHBondContact OG1-NE1 2.93Å; T341-I615 HydrophobicContact CG2-CD1 3.89Å; T341-I615 HydrophobicContact CG2-CG1 4.4Å
342A98.5Very high96.3Very high0 Ų029.6 Ų29.60%017%0.168CC..EExtended strand (participates in β ladder)trans-132.9156.5172.600000110.9I327 T328 C329 S347 M348 V371I327-A342 WeakPolarHBondContact CA-O 3.2Å; T328-A342 PolarHBondContact N-O 3.24Å; T328-A342 PolarHBondContact OG1-O 3.4Å; C329-A342 PolarHBondContact N-O 2.69Å; C329-A342 PolarHBondContact O-N 2.78Å; A342-S347 WeakPolarHBondContact CA-O 3.3Å; A342-M348 HydrophobicContact CB-CG 3.84Å; A342-V371 HydrophobicContact CB-CB 3.62Å; A342-V371 HydrophobicContact CB-CG1 3.66Å; A342-V371 HydrophobicContact CB-CG2 3.84Å
343S97.9Very high96.2Very high0 Ų029.4 Ų29.40%017%0.167CC..EExtended strand (participates in β ladder)trans-125.8166.4-167.1159.60000113.5H323 H326 D345 G346 S347 V371H323-S343 VanDerWaalsContact ND1-CB 3.33Å; H323-S343 WeakPolarHBondContact ND1-CB 3.32Å; H326-S343 CarbonylContact O-C 3.48Å; H326-S343 WeakPolarHBondContact O-CA 3.49Å; H326-S343 WeakPolarHBondContact O-CB 3.32Å; H326-S343 PolarHBondContact O-OG 3.31Å; S343-D345 VanDerWaalsContact CB-OD1 3.23Å; S343-D345 WeakPolarHBondContact CB-OD1 3.38Å; S343-D345 PolarHBondContact O-N 2.79Å; S343-D345 PolarHBondContact OG-N 2.87Å; S343-D345 PolarHBondContact OG-OD1 3.28Å; S343-G346 PolarHBondContact O-N 3.25Å; S343-G346 VanDerWaalsContact O-N 3.12Å; S343-S347 PolarHBondContact N-O 3.33Å; S343-V371 PolarHBondContact O-N 3.08Å
344S97.2Very high96.1Very high26 Ų2632.3 Ų32.318%0.18219%0.188CC..THydrogen-bonded Turntrans-62.7-15.8175.762.40000114.3H326 Q370H326-S344 PolarHBondContact O-N 3.04Å; S344-Q370 VanDerWaalsContact O-CA 3.28Å; S344-Q370 WeakPolarHBondContact O-CA 3.44Å; S344-Q370 WeakPolarHBondContact O-CB 3.21Å; S344-Q370 PolarHBondContact O-N 2.81Å
345D95.3Very high96.2Very high57 Ų5729.9 Ų29.931%0.30517%0.173SC..THydrogen-bonded Turntrans-97.59.8175.763.7-2.8000114.1L325 S343 S347L325-D345 HydrophobicContact CD1-CB 3.87Å; S343-D345 VanDerWaalsContact CB-OD1 3.23Å; S343-D345 WeakPolarHBondContact CB-OD1 3.38Å; S343-D345 PolarHBondContact O-N 2.79Å; S343-D345 PolarHBondContact OG-N 2.87Å; S343-D345 PolarHBondContact OG-OD1 3.28Å; D345-S347 PolarHBondContact O-N 2.79Å; D345-S347 VanDerWaalsContact OD1-CB 3.3Å; D345-S347 WeakPolarHBondContact OD1-CB 3.33Å; D345-S347 PolarHBondContact OD1-N 3.39Å; D345-S347 VanDerWaalsContact OD1-N 3.16Å; D345-S347 PolarHBondContact OD1-OG 2.67Å
346G97.1Very high96.3Very high3 Ų324.3 Ų24.33%0.03114%0.137CC..SBendtrans81.5-8.5-179.300000114.3S343 S369S343-G346 PolarHBondContact O-N 3.25Å; S343-G346 VanDerWaalsContact O-N 3.12Å; G346-S369 WeakPolarHBondContact CA-O 3.38Å; G346-S369 PolarHBondContact N-O 2.58Å
347S96.9Very high96.4Very high28 Ų2824.1 Ų24.120%0.19614%0.136CC..  trans-70.3146.8178.6690000111.9H323 A342 S343 D345H323-S347 PolarHBondContact CE1-O 3.48Å; H323-S347 PolarHBondContact ND1-OG 2.72Å; A342-S347 WeakPolarHBondContact CA-O 3.3Å; S343-S347 PolarHBondContact N-O 3.33Å; D345-S347 PolarHBondContact O-N 2.79Å; D345-S347 VanDerWaalsContact OD1-CB 3.3Å; D345-S347 WeakPolarHBondContact OD1-CB 3.33Å; D345-S347 PolarHBondContact OD1-N 3.39Å; D345-S347 VanDerWaalsContact OD1-N 3.16Å; D345-S347 PolarHBondContact OD1-OG 2.67Å
348M98.3Very high96.6Very high2 Ų220.4 Ų20.41%0.0112%0.117CC..EExtended strand (participates in β ladder)trans-125.8145.4175-66.8169.257.200110.1T341 A342 M360 F361 V381 T383 H400T341-M348 CarbonylContact O-C 3.49Å; T341-M348 VanDerWaalsContact O-CA 3.28Å; T341-M348 WeakPolarHBondContact O-CA 3.18Å; A342-M348 HydrophobicContact CB-CG 3.84Å; M348-M360 WeakPolarHBondContact O-CE 3.4Å; M348-F361 HydrophobicContact CB-CB 4.02Å; M348-F361 HydrophobicContact CB-CD2 3.61Å; M348-F361 HydrophobicContact CB-CE2 4.3Å; M348-F361 HydrophobicContact CB-CG 3.94Å; M348-F361 HydrophobicContact CE-CD1 4.38Å; M348-F361 HydrophobicContact CE-CD2 4.46Å; M348-F361 HydrophobicContact CE-CE1 4.37Å; M348-F361 HydrophobicContact CE-CE2 4.44Å; M348-F361 HydrophobicContact CE-CG 4.43Å; M348-F361 HydrophobicContact CE-CZ 4.41Å; M348-F361 PolarHBondContact O-N 3.09Å; M348-V381 HydrophobicContact CE-CB 4.24Å; M348-V381 HydrophobicContact CE-CG1 3.44Å; M348-V381 VanDerWaalsContact CE-CG1 3.44Å; M348-T383 HydrophobicContact CE-CG2 3.66Å; M348-T383 HydrophobicContact SD-CG2 3.77Å; M348-H400 VanDerWaalsContact SD-CE1 3.59Å
349A98.2Very high96.6Very high0 Ų021.5 Ų21.50%013%0.125CC..EExtended strand (participates in β ladder)trans-135.2145.5-179.800000111.6I340 T341 W351 A358 E359 M360I340-A349 WeakPolarHBondContact CA-O 3.48Å; T341-A349 PolarHBondContact N-O 2.84Å; T341-A349 PolarHBondContact O-N 3.09Å; A349-W351 HydrophobicContact CB-CZ2 4.41Å; A349-A358 HydrophobicContact CB-CB 4.35Å; A349-E359 CarbonylContact C-O 3.59Å; A349-E359 WeakPolarHBondContact CA-O 3.46Å; A349-M360 HydrophobicContact CB-CE 4.35Å; A349-M360 HydrophobicContact CB-SD 3.8Å
350S98.2Very high96.6Very high2 Ų224.2 Ų24.21%0.01414%0.138CC..EExtended strand (participates in β ladder)trans-109.7121.6170.3179.50000109.4L339 A358 E359 L398L339-S350 WeakPolarHBondContact O-CA 3.3Å; S350-A358 CarbonylContact O-C 3.59Å; S350-A358 VanDerWaalsContact O-CA 3.31Å; S350-A358 WeakPolarHBondContact O-CA 3.2Å; S350-E359 PolarHBondContact N-O 2.9Å; S350-E359 PolarHBondContact O-N 2.79Å; S350-L398 VanDerWaalsContact CB-CD2 3.44Å
351W97.7Very high96.6Very high2 Ų225 Ų251%0.00814%0.141CC..EExtended strand (participates in β ladder)trans-107.9132.9-174.4-56.876.6000110.9F8 R338 L339 T341 A349 L357 A358 I615F8-W351 HydrophobicContact CB-CE3 4.23Å; F8-W351 HydrophobicContact CB-CZ3 3.88Å; F8-W351 HydrophobicContact CD2-CE3 4.14Å; F8-W351 HydrophobicContact CG-CE3 4.42Å; R338-W351 WeakPolarHBondContact CA-O 3.46Å; R338-W351 VanDerWaalsContact CD-O 3.27Å; R338-W351 WeakPolarHBondContact CD-O 3.4Å; L339-W351 HydrophobicContact CB-CB 4.16Å; L339-W351 PolarHBondContact N-O 2.77Å; L339-W351 VanDerWaalsContact N-O 3.13Å; L339-W351 PolarHBondContact O-N 2.87Å; T341-W351 PolarHBondContact OG1-NE1 2.93Å; A349-W351 HydrophobicContact CB-CZ2 4.41Å; W351-L357 WeakPolarHBondContact CA-O 3.13Å; W351-A358 HydrophobicContact CD2-CB 3.61Å; W351-A358 HydrophobicContact CE3-CB 3.61Å; W351-A358 HydrophobicContact CG-CB 4.23Å; W351-A358 HydrophobicContact CH2-CB 3.96Å; W351-A358 HydrophobicContact CZ2-CB 3.96Å; W351-A358 HydrophobicContact CZ3-CB 3.78Å; W351-I615 HydrophobicContact CD2-CD1 3.56Å; W351-I615 HydrophobicContact CE3-CD1 4.07Å; W351-I615 HydrophobicContact CG-CD1 3.98Å; W351-I615 HydrophobicContact CH2-CD1 4.16Å; W351-I615 HydrophobicContact CZ2-CD1 3.65Å; W351-I615 HydrophobicContact CZ3-CD1 4.34Å
352D95.8Very high96.5Very high35 Ų3528 Ų2819%0.18716%0.162CC..EExtended strand (participates in β ladder)trans-83.8110.4159.8174.3-0.5000109S354 T355 G356 L357D352-S354 VanDerWaalsContact CG-OG 3.3Å; D352-S354 PolarHBondContact O-N 3.49Å; D352-S354 WeakPolarHBondContact OD1-CA 3.37Å; D352-S354 VanDerWaalsContact OD1-CB 3.31Å; D352-S354 WeakPolarHBondContact OD1-CB 3.11Å; D352-S354 PolarHBondContact OD1-N 3.34Å; D352-S354 PolarHBondContact OD1-OG 2.82Å; D352-S354 PolarHBondContact OD2-OG 2.99Å; D352-T355 WeakPolarHBondContact CB-OG1 3.36Å; D352-T355 PolarHBondContact O-N 3.32Å; D352-T355 PolarHBondContact OD1-N 2.82Å; D352-T355 VanDerWaalsContact OD2-CG2 3.32Å; D352-T355 WeakPolarHBondContact OD2-CG2 3.45Å; D352-T355 PolarHBondContact OD2-OG1 3.22Å; D352-G356 WeakPolarHBondContact O-CA 3.46Å; D352-G356 PolarHBondContact O-N 3.06Å; D352-L357 PolarHBondContact N-O 3.13Å
353I94.2Very high96.3Very high21 Ų2130.2 Ų30.211%0.10819%0.185CC..THydrogen-bonded Turntrans-70.6-15.5-177.660.4163.4000113.5K6 F8 F332 L339 V601 L607 I617K6-I353 PolarHBondContact NZ-O 3.04Å; F8-I353 WeakPolarHBondContact CZ-O 3.44Å; F332-I353 HydrophobicContact CE2-CD1 3.79Å; F332-I353 HydrophobicContact CE2-CG1 4.37Å; F332-I353 HydrophobicContact CE2-CG2 4.23Å; F332-I353 HydrophobicContact CZ-CD1 3.95Å; L339-I353 HydrophobicContact CB-CG2 4.04Å; I353-V601 HydrophobicContact CD1-CG1 3.74Å; I353-V601 HydrophobicContact CD1-CG2 4.07Å; I353-L607 HydrophobicContact CG2-CD1 4.09Å; I353-L607 HydrophobicContact CG2-CD2 4.19Å; I353-I617 HydrophobicContact CB-CD1 4.3Å
354S93.3Very high96.2Very high69 Ų6936.3 Ų36.348%0.48322%0.222SC..THydrogen-bonded Turntrans-78.4-45.1176.874.20000110.8K6 D352K6-S354 PolarHBondContact NZ-O 3.25Å; D352-S354 VanDerWaalsContact CG-OG 3.3Å; D352-S354 PolarHBondContact O-N 3.49Å; D352-S354 WeakPolarHBondContact OD1-CA 3.37Å; D352-S354 VanDerWaalsContact OD1-CB 3.31Å; D352-S354 WeakPolarHBondContact OD1-CB 3.11Å; D352-S354 PolarHBondContact OD1-N 3.34Å; D352-S354 PolarHBondContact OD1-OG 2.82Å; D352-S354 PolarHBondContact OD2-OG 2.99Å
355T93.5Very high96.2Very high49 Ų4937.7 Ų37.730%0.30123%0.226SC..THydrogen-bonded Turntrans-95.8-20.1-176.459.20000114P47 A48 D352 L357P47-T355 CarbonylContact C-O 3.48Å; A48-T355 PolarHBondContact N-O 3.04Å; D352-T355 WeakPolarHBondContact CB-OG1 3.36Å; D352-T355 PolarHBondContact O-N 3.32Å; D352-T355 PolarHBondContact OD1-N 2.82Å; D352-T355 VanDerWaalsContact OD2-CG2 3.32Å; D352-T355 WeakPolarHBondContact OD2-CG2 3.45Å; D352-T355 PolarHBondContact OD2-OG1 3.22Å; T355-L357 PolarHBondContact O-N 2.75Å; T355-L357 PolarHBondContact OG1-N 3.04Å
356G93Very high96.3Very high0 Ų036.3 Ų36.30%022%0.222CC..THydrogen-bonded Turntrans72.713.3-174.100000114.1F8 D352F8-G356 VanDerWaalsContact CD1-CA 3.46Å; F8-G356 VanDerWaalsContact CZ-CA 3.49Å; D352-G356 WeakPolarHBondContact O-CA 3.46Å; D352-G356 PolarHBondContact O-N 3.06Å
357L95.2Very high96.3Very high59 Ų5936.6 Ų36.631%0.30922%0.223SC..EExtended strand (participates in β ladder)trans-91.2143.3177.3-65.6176000110.7P47 I320 W351 D352 T355P47-L357 HydrophobicContact CB-CD2 3.69Å; P47-L357 HydrophobicContact CB-CG 4.18Å; P47-L357 HydrophobicContact CG-CD2 3.99Å; P47-L357 HydrophobicContact CG-CG 4.43Å; I320-L357 HydrophobicContact CG1-CD2 4.38Å; W351-L357 WeakPolarHBondContact CA-O 3.13Å; D352-L357 PolarHBondContact N-O 3.13Å; T355-L357 PolarHBondContact O-N 2.75Å; T355-L357 PolarHBondContact OG1-N 3.04Å
358A97.1Very high96.3Very high6 Ų640.6 Ų40.65%0.0525%0.246CC..EExtended strand (participates in β ladder)trans-115.5148.8177.500000111.5A349 S350 W351A349-A358 HydrophobicContact CB-CB 4.35Å; S350-A358 CarbonylContact O-C 3.59Å; S350-A358 VanDerWaalsContact O-CA 3.31Å; S350-A358 WeakPolarHBondContact O-CA 3.2Å; W351-A358 HydrophobicContact CD2-CB 3.61Å; W351-A358 HydrophobicContact CE3-CB 3.61Å; W351-A358 HydrophobicContact CG-CB 4.23Å; W351-A358 HydrophobicContact CH2-CB 3.96Å; W351-A358 HydrophobicContact CZ2-CB 3.96Å; W351-A358 HydrophobicContact CZ3-CB 3.78Å
359E97.3Very high96.3Very high91 Ų9142 Ų4243%0.42526%0.256SS..EExtended strand (participates in β ladder)trans-119.4131.9169-62.4172.686.700108R338 A349 S350 L398R338-E359 IonicContact CZ-OE2 3Å; R338-E359 IonicContact NH1-OE2 3.57Å; R338-E359 PolarHBondContact NH1-OE2 2.94Å; R338-E359 IonicContact NH2-OE2 3.97Å; R338-E359 PolarHBondContact NH2-OE2 3.38Å; R338-E359 VanDerWaalsContact NH2-OE2 3.11Å; A349-E359 CarbonylContact C-O 3.59Å; A349-E359 WeakPolarHBondContact CA-O 3.46Å; S350-E359 PolarHBondContact N-O 2.9Å; S350-E359 PolarHBondContact O-N 2.79Å; E359-L398 HydrophobicContact CB-CD1 3.3Å; E359-L398 HydrophobicContact CG-CD1 4.24Å
360M97.5Very high96.3Very high58 Ų5845.1 Ų45.129%0.28627%0.271SS..EExtended strand (participates in β ladder)trans-84.8143.8-176.9-57.1-58-66.300110.6H321 M348 A349H321-M360 HydrophobicContact CB-CG 3.86Å; H321-M360 HydrophobicContact CB-SD 4.23Å; M348-M360 WeakPolarHBondContact O-CE 3.4Å; A349-M360 HydrophobicContact CB-CE 4.35Å; A349-M360 HydrophobicContact CB-SD 3.8Å
361F98.2Very high96.3Very high17 Ų1745 Ų458%0.07527%0.27CS..  trans-69.6151.5167.5-73.3-108.2000110.6I340 M348 V381 S394 L398I340-F361 HydrophobicContact CD1-CE2 4.33Å; I340-F361 HydrophobicContact CD1-CZ 4.27Å; I340-F361 HydrophobicContact CG2-CE2 4.08Å; I340-F361 HydrophobicContact CG2-CZ 4.25Å; M348-F361 HydrophobicContact CB-CB 4.02Å; M348-F361 HydrophobicContact CB-CD2 3.61Å; M348-F361 HydrophobicContact CB-CE2 4.3Å; M348-F361 HydrophobicContact CB-CG 3.94Å; M348-F361 HydrophobicContact CE-CD1 4.38Å; M348-F361 HydrophobicContact CE-CD2 4.46Å; M348-F361 HydrophobicContact CE-CE1 4.37Å; M348-F361 HydrophobicContact CE-CE2 4.44Å; M348-F361 HydrophobicContact CE-CG 4.43Å; M348-F361 HydrophobicContact CE-CZ 4.41Å; M348-F361 PolarHBondContact O-N 3.09Å; F361-V381 HydrophobicContact CE1-CG2 4.27Å; F361-V381 HydrophobicContact CZ-CG2 4.02Å; F361-S394 WeakPolarHBondContact CE1-O 3.47Å; F361-L398 CarbonylContact C-O 3.56Å; F361-L398 VanDerWaalsContact CA-O 3.26Å; F361-L398 WeakPolarHBondContact CA-O 3.37Å; F361-L398 HydrophobicContact CD1-CB 4.4Å; F361-L398 HydrophobicContact CD2-CD2 4.31Å; F361-L398 HydrophobicContact CE1-CD2 4.08Å; F361-L398 HydrophobicContact CE2-CD2 3.82Å; F361-L398 HydrophobicContact CG-CB 4.48Å; F361-L398 HydrophobicContact CZ-CD2 3.69Å
362S96.1Very high96.3Very high63 Ų6347 Ų4744%0.44128%0.279SS..BIsolated β-bridgetrans-136.5165.4-178.164.80000112.2L398 K399 H400S362-L398 PolarHBondContact N-O 2.84Å; S362-L398 PolarHBondContact OG-O 3.29Å; S362-K399 CarbonylContact O-C 3.47Å; S362-K399 VanDerWaalsContact O-CA 3.26Å; S362-K399 WeakPolarHBondContact O-CA 3.49Å; S362-H400 PolarHBondContact O-CD2 3.18Å; S362-H400 PolarHBondContact O-N 2.83Å
363G95Very high96.4Very high46 Ų4645.8 Ų45.847%0.47427%0.274SS..SBendtrans121160.7177.500000113.3E365G363-E365 VanDerWaalsContact C-N 3.3Å; G363-E365 PolarHBondContact O-N 3.38Å
364T95Very high96.6Very high128 Ų12844.9 Ų44.979%0.78527%0.269SS*.THydrogen-bonded Turntrans-74.8-19.2-174.551.10000113.7A366T364-A366 PolarHBondContact O-N 2.86Å
365E96.9Very high96.7Very high56 Ų5641.9 Ų41.926%0.26225%0.248SC..THydrogen-bonded Turntrans-81.85.4-179.8-61.1-56.7126.200113.6G363 R389 V391 H400 S403G363-E365 VanDerWaalsContact C-N 3.3Å; G363-E365 PolarHBondContact O-N 3.38Å; E365-R389 IonicContact OE2-NH2 2.94Å; E365-R389 PolarHBondContact OE2-NH2 3.26Å; E365-R389 VanDerWaalsContact OE2-NH2 3.17Å; E365-V391 WeakPolarHBondContact O-CG1 3.43Å; E365-V391 WeakPolarHBondContact O-CG2 3.3Å; E365-H400 HydrophobicContact CB-CB 3.79Å; E365-S403 VanDerWaalsContact OE2-CB 3.32Å; E365-S403 WeakPolarHBondContact OE2-CB 3.33Å; E365-S403 PolarHBondContact OE2-N 3.44Å; E365-S403 PolarHBondContact OE2-OG 2.85Å
366A97.2Very high96.9Very high27 Ų2741.4 Ų41.422%0.22324%0.244CC..  trans-57.3154178.500000112.8T364 R389 H400T364-A366 PolarHBondContact O-N 2.86Å; A366-R389 PolarHBondContact O-NH1 2.83Å; A366-H400 WeakPolarHBondContact CB-CD2 3.3Å; A366-H400 WeakPolarHBondContact CB-NE2 3.23Å
367H98.2Very high97Very high10 Ų1042.2 Ų42.25%0.04625%0.248CC..  trans-65.3144.8167.8-73.3-72.2000111V371 T383 G385 D387 R389 V391H367-V371 HydrophobicContact CB-CG2 4.16Å; H367-T383 PolarHBondContact CD2-OG1 2.94Å; H367-T383 WeakPolarHBondContact NE2-CB 3.38Å; H367-T383 PolarHBondContact NE2-OG1 3.32Å; H367-G385 PolarHBondContact CE1-N 2.98Å; H367-G385 VanDerWaalsContact CE1-N 3.3Å; H367-D387 WeakPolarHBondContact CA-OD2 3.46Å; H367-D387 IonicContact CE1-OD1 3.61Å; H367-D387 IonicContact CG-OD1 3.04Å; H367-D387 IonicContact CG-OD2 3.98Å; H367-D387 IonicContact ND1-OD1 3.48Å; H367-D387 PolarHBondContact ND1-OD1 3.04Å; H367-D387 IonicContact ND1-OD2 3.89Å; H367-D387 PolarHBondContact ND1-OD2 3.26Å; H367-R389 PolarHBondContact CE1-O 2.79Å; H367-V391 VanDerWaalsContact CE1-CG2 3.44Å; H367-V391 WeakPolarHBondContact CE1-CG2 3.44Å; H367-V391 WeakPolarHBondContact NE2-CG2 3.44Å
368T96.6Very high96.9Very high112 Ų11242 Ų4269%0.68726%0.26SS*.SBendtrans-101-4.4177.860.30000113.2D387T368-D387 PolarHBondContact N-OD2 2.88Å
369S97.4Very high96.7Very high32 Ų3246.9 Ų46.922%0.22428%0.28CS..SBendtrans-148.4-174.2-179.6730000110.6G346 V371 D387G346-S369 WeakPolarHBondContact CA-O 3.38Å; G346-S369 PolarHBondContact N-O 2.58Å; S369-V371 PolarHBondContact O-N 3.46Å; S369-D387 WeakPolarHBondContact OG-CB 3.24Å; S369-D387 PolarHBondContact OG-N 3.42Å
370Q98.2Very high96.6Very high64 Ų6444.7 Ų44.730%0.29927%0.268SS..  trans-52.2124.7-174.8173.3166.3-29.400113.8T328 S344 Q372 G385 I386T328-Q370 HydrophobicContact CG2-CG 3.92Å; S344-Q370 VanDerWaalsContact O-CA 3.28Å; S344-Q370 WeakPolarHBondContact O-CA 3.44Å; S344-Q370 WeakPolarHBondContact O-CB 3.21Å; S344-Q370 PolarHBondContact O-N 2.81Å; Q370-Q372 VanDerWaalsContact NE2-NE2 3.11Å; Q370-G385 VanDerWaalsContact O-CA 3.27Å; Q370-G385 WeakPolarHBondContact O-CA 3.38Å; Q370-I386 HydrophobicContact CB-CD1 4.1Å; Q370-I386 HydrophobicContact CB-CG1 4.43Å; Q370-I386 HydrophobicContact CG-CD1 4.42Å; Q370-I386 PolarHBondContact O-N 2.76Å
371V98.4Very high96.6Very high0 Ų042 Ų420%026%0.255CS..EExtended strand (participates in β ladder)trans-73.8129.5168-175.20000109.5T328 A342 S343 H367 S369 T383 V384T328-V371 VanDerWaalsContact CB-O 3.3Å; T328-V371 WeakPolarHBondContact CB-O 3.37Å; T328-V371 PolarHBondContact OG1-O 2.6Å; A342-V371 HydrophobicContact CB-CB 3.62Å; A342-V371 HydrophobicContact CB-CG1 3.66Å; A342-V371 HydrophobicContact CB-CG2 3.84Å; S343-V371 PolarHBondContact O-N 3.08Å; H367-V371 HydrophobicContact CB-CG2 4.16Å; S369-V371 PolarHBondContact O-N 3.46Å; V371-T383 HydrophobicContact CG1-CG2 4.06Å; V371-V384 WeakPolarHBondContact CG1-O 3.24Å
372Q97.3Very high96.7Very high44 Ų4441.1 Ų41.121%0.20625%0.251CS..EExtended strand (participates in β ladder)trans-93.6-40.3-177.8-68.5-65.5-55.500112.6Q370 V384 I386Q370-Q372 VanDerWaalsContact NE2-NE2 3.11Å; Q372-V384 PolarHBondContact N-O 3.23Å; Q372-I386 HydrophobicContact CG-CG1 4Å; Q372-I386 VanDerWaalsContact NE2-CD1 3.31Å; Q372-I386 VanDerWaalsContact NE2-CG1 3.29Å
373S98.1Very high96.8Very high10 Ų1038.1 Ų38.17%0.0723%0.23CC..EExtended strand (participates in β ladder)trans-151.2153.7-175.1-175.10000111.2T383 V384 R411 V413S373-T383 WeakPolarHBondContact O-CA 3.2Å; S373-V384 PolarHBondContact N-O 2.82Å; S373-V384 PolarHBondContact O-N 3.29Å; S373-V384 VanDerWaalsContact O-N 3.12Å; S373-R411 WeakPolarHBondContact CB-O 3.42Å; S373-V413 PolarHBondContact OG-N 2.91Å; S373-V413 VanDerWaalsContact OG-N 3.14Å
374I98.3Very high97Very high1 Ų136 Ų361%0.00521%0.208CC..EExtended strand (participates in β ladder)trans-133.9137179.9179.4168.2000109.4C329 R331 I340 L376 V381 I382 T383C329-I374 HydrophobicContact CB-CG2 3.78Å; C329-I374 VanDerWaalsContact SG-CG2 3.59Å; R331-I374 HydrophobicContact CB-CG2 4.33Å; R331-I374 HydrophobicContact CG-CG2 3.67Å; I340-I374 HydrophobicContact CB-CD1 3.92Å; I340-I374 HydrophobicContact CG2-CD1 3.46Å; I340-I374 VanDerWaalsContact CG2-CD1 3.46Å; I374-L376 HydrophobicContact CD1-CD2 4.29Å; I374-L376 HydrophobicContact CG1-CD2 4.36Å; I374-V381 HydrophobicContact CD1-CG1 3.56Å; I374-V381 HydrophobicContact CG1-CG1 3.89Å; I374-I382 CarbonylContact C-O 3.53Å; I374-I382 WeakPolarHBondContact CA-O 3.32Å; I374-T383 HydrophobicContact CB-CG2 4.07Å; I374-T383 HydrophobicContact CD1-CG2 4.28Å; I374-T383 HydrophobicContact CG1-CG2 4Å
375S97.4Very high97.1Very high7 Ų729.9 Ų29.95%0.04917%0.17CC..EExtended strand (participates in β ladder)trans-127.3144.3169.7-169.90000109.9I382 S415S375-I382 PolarHBondContact N-O 3.13Å; S375-I382 PolarHBondContact O-N 2.86Å; S375-S415 PolarHBondContact OG-N 2.99Å; S375-S415 VanDerWaalsContact OG-N 3.13Å; S375-S415 PolarHBondContact OG-OG 2.92Å
376L96.7Very high97.2Very high39 Ų3930.2 Ų30.220%0.20417%0.173CC..EExtended strand (participates in β ladder)trans-114.9132.5179.2-60.9-177.3000110R331 I340 I374 V381R331-L376 HydrophobicContact CB-CD1 3.49Å; R331-L376 VanDerWaalsContact CB-CD1 3.49Å; R331-L376 HydrophobicContact CB-CG 3.72Å; R331-L376 HydrophobicContact CG-CG 4.5Å; I340-L376 HydrophobicContact CB-CD2 4.39Å; I340-L376 HydrophobicContact CG1-CD2 4.14Å; I374-L376 HydrophobicContact CD1-CD2 4.29Å; I374-L376 HydrophobicContact CG1-CD2 4.36Å; L376-V381 HydrophobicContact CD2-CB 4.18Å; L376-V381 HydrophobicContact CD2-CG1 3.96Å; L376-V381 HydrophobicContact CD2-CG2 3.79Å
377L94.7Very high97.2Very high16 Ų1630.4 Ų30.48%0.08417%0.17CC..EExtended strand (participates in β ladder)trans-143.7108173.3-173.469.1000110.7K379 Y380 I382 E417 V421L377-K379 PolarHBondContact O-N 3.36Å; L377-K379 VanDerWaalsContact O-N 3.11Å; L377-Y380 PolarHBondContact N-O 3.24Å; L377-Y380 WeakPolarHBondContact O-CB 3.26Å; L377-Y380 WeakPolarHBondContact O-CD2 3.31Å; L377-Y380 PolarHBondContact O-N 2.88Å; L377-I382 HydrophobicContact CB-CD1 4.29Å; L377-E417 HydrophobicContact CD1-CB 4.11Å; L377-E417 HydrophobicContact CD2-CB 4.2Å; L377-V421 HydrophobicContact CD2-CB 4.15Å; L377-V421 HydrophobicContact CD2-CG1 3.64Å; L377-V421 HydrophobicContact CD2-CG2 3.81Å
378G92.5Very high97.2Very high55 Ų5532.3 Ų32.357%0.56718%0.181SC*.THydrogen-bonded Turntrans56.9-115.6-175.800000111.5N336N336-G378 PolarHBondContact ND2-O 3.25Å
379K93.3Very high97.2Very high109 Ų10929.4 Ų29.447%0.47416%0.158SC..THydrogen-bonded Turntrans-88.4-4.7176.869178.9-179.2178.90114.5L377 I395L377-K379 PolarHBondContact O-N 3.36Å; L377-K379 VanDerWaalsContact O-N 3.11Å; K379-I395 HydrophobicContact CB-CG2 4.16Å; K379-I395 WeakPolarHBondContact O-CG2 3.37Å; K379-I395 PolarHBondContact O-N 2.97Å
380Y96Very high97.3Very high45 Ų4527.9 Ų27.918%0.17615%0.147CC..EExtended strand (participates in β ladder)trans-94.7135.3-173.8-59.9-70.2000111.2L377 V392 S393 M401 V421 L436L377-Y380 PolarHBondContact N-O 3.24Å; L377-Y380 WeakPolarHBondContact O-CB 3.26Å; L377-Y380 WeakPolarHBondContact O-CD2 3.31Å; L377-Y380 PolarHBondContact O-N 2.88Å; Y380-V392 HydrophobicContact CD1-CG1 3.72Å; Y380-V392 HydrophobicContact CE1-CG1 4.5Å; Y380-V392 HydrophobicContact CG-CG1 4.35Å; Y380-S393 WeakPolarHBondContact CA-O 3.48Å; Y380-M401 HydrophobicContact CD1-CE 3.42Å; Y380-M401 VanDerWaalsContact CD1-CE 3.42Å; Y380-M401 HydrophobicContact CE1-CE 3.56Å; Y380-M401 HydrophobicContact CE1-SD 4.41Å; Y380-V421 HydrophobicContact CD2-CG2 4.43Å; Y380-V421 HydrophobicContact CE2-CG2 4.33Å; Y380-L436 HydrophobicContact CD1-CD2 3.82Å; Y380-L436 HydrophobicContact CD2-CD2 4.28Å; Y380-L436 HydrophobicContact CE1-CD2 3.69Å; Y380-L436 HydrophobicContact CE2-CD2 4.16Å; Y380-L436 HydrophobicContact CG-CD2 4.11Å
381V98.1Very high97.3Very high0 Ų024.9 Ų24.90%013%0.133CC..EExtended strand (participates in β ladder)trans-110.1117166.5-175.40000107.2I340 M348 F361 I374 L376 T383 V392 S393 I395I340-V381 HydrophobicContact CG1-CG2 4.34Å; I340-V381 HydrophobicContact CG2-CG1 3.94Å; I340-V381 HydrophobicContact CG2-CG2 4.34Å; M348-V381 HydrophobicContact CE-CB 4.24Å; M348-V381 HydrophobicContact CE-CG1 3.44Å; M348-V381 VanDerWaalsContact CE-CG1 3.44Å; F361-V381 HydrophobicContact CE1-CG2 4.27Å; F361-V381 HydrophobicContact CZ-CG2 4.02Å; I374-V381 HydrophobicContact CD1-CG1 3.56Å; I374-V381 HydrophobicContact CG1-CG1 3.89Å; L376-V381 HydrophobicContact CD2-CB 4.18Å; L376-V381 HydrophobicContact CD2-CG1 3.96Å; L376-V381 HydrophobicContact CD2-CG2 3.79Å; V381-T383 HydrophobicContact CG1-CG2 4.17Å; V381-V392 CarbonylContact O-C 3.48Å; V381-V392 WeakPolarHBondContact O-CA 3.48Å; V381-S393 PolarHBondContact N-O 3.46Å; V381-S393 PolarHBondContact O-N 3.32Å; V381-I395 HydrophobicContact CG2-CB 4.03Å; V381-I395 HydrophobicContact CG2-CG1 4.33Å
382I98.4Very high97.3Very high0 Ų024.9 Ų24.90%013%0.133CC..EExtended strand (participates in β ladder)trans-109.1122.7-179-55.890.9000108.2I374 S375 L377 V391 V392 V413 I423I374-I382 CarbonylContact C-O 3.53Å; I374-I382 WeakPolarHBondContact CA-O 3.32Å; S375-I382 PolarHBondContact N-O 3.13Å; S375-I382 PolarHBondContact O-N 2.86Å; L377-I382 HydrophobicContact CB-CD1 4.29Å; I382-V391 WeakPolarHBondContact CA-O 3.39Å; I382-V392 HydrophobicContact CG1-CG2 4.18Å; I382-V392 HydrophobicContact CG2-CG2 4.48Å; I382-V413 HydrophobicContact CG2-CG2 3.73Å; I382-I423 HydrophobicContact CG1-CD1 3.92Å; I382-I423 HydrophobicContact CG1-CG1 4.14Å; I382-I423 HydrophobicContact CG2-CD1 3.91Å; I382-I423 HydrophobicContact CG2-CG1 4.16Å; I382-I423 HydrophobicContact CG2-CG2 3.76Å
383T98.7Very high97.3Very high0 Ų022.8 Ų22.80%012%0.123CC..EExtended strand (participates in β ladder)trans-127.5153.3-178.854.40000111.7M348 H367 V371 S373 I374 V381 C390 V391M348-T383 HydrophobicContact CE-CG2 3.66Å; M348-T383 HydrophobicContact SD-CG2 3.77Å; H367-T383 PolarHBondContact CD2-OG1 2.94Å; H367-T383 WeakPolarHBondContact NE2-CB 3.38Å; H367-T383 PolarHBondContact NE2-OG1 3.32Å; V371-T383 HydrophobicContact CG1-CG2 4.06Å; S373-T383 WeakPolarHBondContact O-CA 3.2Å; I374-T383 HydrophobicContact CB-CG2 4.07Å; I374-T383 HydrophobicContact CD1-CG2 4.28Å; I374-T383 HydrophobicContact CG1-CG2 4Å; V381-T383 HydrophobicContact CG1-CG2 4.17Å; T383-C390 CarbonylContact O-C 3.19Å; T383-C390 WeakPolarHBondContact O-CA 3.48Å; T383-V391 PolarHBondContact N-O 2.58Å; T383-V391 PolarHBondContact O-N 3.28Å
384V98.6Very high97.3Very high0 Ų022.4 Ų22.40%012%0.121CC..EExtended strand (participates in β ladder)trans-131.2144.4172.7-66.80000110.2V371 Q372 S373 R389 C390 L406 P410 V413 V425V371-V384 WeakPolarHBondContact CG1-O 3.24Å; Q372-V384 PolarHBondContact N-O 3.23Å; S373-V384 PolarHBondContact N-O 2.82Å; S373-V384 PolarHBondContact O-N 3.29Å; S373-V384 VanDerWaalsContact O-N 3.12Å; V384-R389 VanDerWaalsContact CA-O 3.3Å; V384-R389 WeakPolarHBondContact CA-O 3.31Å; V384-C390 HydrophobicContact CG1-CB 4.05Å; V384-L406 HydrophobicContact CG1-CD1 4.2Å; V384-P410 HydrophobicContact CB-CB 3.68Å; V384-P410 HydrophobicContact CB-CG 3.71Å; V384-P410 HydrophobicContact CG1-CB 4.19Å; V384-P410 HydrophobicContact CG1-CG 4.49Å; V384-P410 HydrophobicContact CG2-CB 3.92Å; V384-P410 HydrophobicContact CG2-CG 4.29Å; V384-V413 HydrophobicContact CG1-CB 3.84Å; V384-V413 HydrophobicContact CG1-CG1 4.24Å; V384-V413 HydrophobicContact CG1-CG2 4.19Å; V384-V413 HydrophobicContact CG2-CB 3.9Å; V384-V413 HydrophobicContact CG2-CG1 3.9Å; V384-V425 HydrophobicContact CG1-CG1 3.93Å; V384-V425 HydrophobicContact CG1-CG2 4.08Å
385G98.3Very high97.1Very high0 Ų022.8 Ų22.80%012%0.123CC..EExtended strand (participates in β ladder)trans-134.7167.4-172.800000114.1H367 Q370 D387 D388 R389 P410H367-G385 PolarHBondContact CE1-N 2.98Å; H367-G385 VanDerWaalsContact CE1-N 3.3Å; Q370-G385 VanDerWaalsContact O-CA 3.27Å; Q370-G385 WeakPolarHBondContact O-CA 3.38Å; G385-D387 WeakPolarHBondContact CA-OD1 3.44Å; G385-D387 PolarHBondContact O-N 3.01Å; G385-D387 VanDerWaalsContact O-N 3.14Å; G385-D388 PolarHBondContact O-N 3.29Å; G385-R389 PolarHBondContact N-O 2.59Å; G385-P410 VanDerWaalsContact O-CD 3.31Å; G385-P410 WeakPolarHBondContact O-CD 3.26Å; G385-P410 WeakPolarHBondContact O-CG 3.18Å
386I97.9Very high97Very high64 Ų6426.5 Ų26.533%0.32815%0.148SC..THydrogen-bonded Turntrans-63-14.5175.4-69.7-175.3000112.1Q370 Q372 D388Q370-I386 HydrophobicContact CB-CD1 4.1Å; Q370-I386 HydrophobicContact CB-CG1 4.43Å; Q370-I386 HydrophobicContact CG-CD1 4.42Å; Q370-I386 PolarHBondContact O-N 2.76Å; Q372-I386 HydrophobicContact CG-CG1 4Å; Q372-I386 VanDerWaalsContact NE2-CD1 3.31Å; Q372-I386 VanDerWaalsContact NE2-CG1 3.29Å; I386-D388 PolarHBondContact O-N 2.67Å
387D97.6Very high97Very high30 Ų3030.2 Ų30.216%0.1617%0.165CC..THydrogen-bonded Turntrans-77.115.6173.261.3-10.6000113.8H367 T368 S369 G385 R389H367-D387 WeakPolarHBondContact CA-OD2 3.46Å; H367-D387 IonicContact CE1-OD1 3.61Å; H367-D387 IonicContact CG-OD1 3.04Å; H367-D387 IonicContact CG-OD2 3.98Å; H367-D387 IonicContact ND1-OD1 3.48Å; H367-D387 PolarHBondContact ND1-OD1 3.04Å; H367-D387 IonicContact ND1-OD2 3.89Å; H367-D387 PolarHBondContact ND1-OD2 3.26Å; T368-D387 PolarHBondContact N-OD2 2.88Å; S369-D387 WeakPolarHBondContact OG-CB 3.24Å; S369-D387 PolarHBondContact OG-N 3.42Å; G385-D387 WeakPolarHBondContact CA-OD1 3.44Å; G385-D387 PolarHBondContact O-N 3.01Å; G385-D387 VanDerWaalsContact O-N 3.14Å; D387-R389 PolarHBondContact O-N 3.44Å
388D98Very high97.1Very high51 Ų5130.4 Ų30.427%0.27317%0.166SC..SBendtrans56.530.1178.8-55.4-28.4000113.8G385 I386 L406 Q409G385-D388 PolarHBondContact O-N 3.29Å; I386-D388 PolarHBondContact O-N 2.67Å; D388-L406 WeakPolarHBondContact O-CB 3.33Å; D388-L406 PolarHBondContact O-N 3.37Å; D388-Q409 WeakPolarHBondContact OD1-CA 3.44Å; D388-Q409 WeakPolarHBondContact OD1-CB 3.29Å
389R98.2Very high97.4Very high51 Ų5132.8 Ų32.819%0.19216%0.161CC..EExtended strand (participates in β ladder)trans-114.4147.9-179.6-70.5170.984.7-170.510.7112.2E365 A366 H367 V384 G385 D387 V391 S403 T404E365-R389 IonicContact OE2-NH2 2.94Å; E365-R389 PolarHBondContact OE2-NH2 3.26Å; E365-R389 VanDerWaalsContact OE2-NH2 3.17Å; A366-R389 PolarHBondContact O-NH1 2.83Å; H367-R389 PolarHBondContact CE1-O 2.79Å; V384-R389 VanDerWaalsContact CA-O 3.3Å; V384-R389 WeakPolarHBondContact CA-O 3.31Å; G385-R389 PolarHBondContact N-O 2.59Å; D387-R389 PolarHBondContact O-N 3.44Å; R389-V391 HydrophobicContact CB-CG2 4.36Å; R389-S403 PolarHBondContact NE-OG 3Å; R389-S403 PolarHBondContact NH2-OG 2.86Å; R389-T404 WeakPolarHBondContact CA-O 3.41Å
390C98.5Very high97.6Very high0 Ų028.3 Ų28.30%014%0.141CC..EExtended strand (participates in β ladder)trans-105125.5158.5177.90000108T383 V384 S403 T404 L406 L434T383-C390 CarbonylContact O-C 3.19Å; T383-C390 WeakPolarHBondContact O-CA 3.48Å; V384-C390 HydrophobicContact CG1-CB 4.05Å; C390-S403 CarbonylContact O-C 3.55Å; C390-S403 WeakPolarHBondContact O-CA 3.31Å; C390-S403 WeakPolarHBondContact O-CB 3.43Å; C390-T404 HydrophobicContact CB-CG2 4.18Å; C390-T404 PolarHBondContact N-O 3.36Å; C390-T404 PolarHBondContact O-N 3Å; C390-L406 HydrophobicContact CB-CD1 4.13Å; C390-L406 HydrophobicContact CB-CD2 4.12Å; C390-L406 HydrophobicContact CB-CG 4.21Å; C390-L434 HydrophobicContact CB-CD1 4.12Å
391V98.4Very high97.7Very high0 Ų029 Ų290%015%0.147CC..EExtended strand (participates in β ladder)trans-118133.5-178.3179.40000109.1E365 H367 I382 T383 R389 H400 I402E365-V391 WeakPolarHBondContact O-CG1 3.43Å; E365-V391 WeakPolarHBondContact O-CG2 3.3Å; H367-V391 VanDerWaalsContact CE1-CG2 3.44Å; H367-V391 WeakPolarHBondContact CE1-CG2 3.44Å; H367-V391 WeakPolarHBondContact NE2-CG2 3.44Å; I382-V391 WeakPolarHBondContact CA-O 3.39Å; T383-V391 PolarHBondContact N-O 2.58Å; T383-V391 PolarHBondContact O-N 3.28Å; R389-V391 HydrophobicContact CB-CG2 4.36Å; V391-H400 HydrophobicContact CG1-CB 4.16Å; V391-I402 WeakPolarHBondContact CA-O 3.49Å
392V98.4Very high97.6Very high0 Ų030.7 Ų30.70%016%0.156CC..EExtended strand (participates in β ladder)trans-110.2125.1171.6-176.80000108.7Y380 V381 I382 M401 I402 I423 L436 L441Y380-V392 HydrophobicContact CD1-CG1 3.72Å; Y380-V392 HydrophobicContact CE1-CG1 4.5Å; Y380-V392 HydrophobicContact CG-CG1 4.35Å; V381-V392 CarbonylContact O-C 3.48Å; V381-V392 WeakPolarHBondContact O-CA 3.48Å; I382-V392 HydrophobicContact CG1-CG2 4.18Å; I382-V392 HydrophobicContact CG2-CG2 4.48Å; V392-M401 HydrophobicContact CG1-CE 3.62Å; V392-M401 WeakPolarHBondContact O-CB 3.36Å; V392-M401 PolarHBondContact O-N 3.3Å; V392-I402 HydrophobicContact CB-CG2 4.01Å; V392-I402 HydrophobicContact CG2-CG2 4.49Å; V392-I402 PolarHBondContact N-O 2.95Å; V392-I402 PolarHBondContact O-N 2.92Å; V392-I423 HydrophobicContact CG2-CD1 3.77Å; V392-L436 HydrophobicContact CG1-CD2 3.93Å; V392-L441 HydrophobicContact CG2-CD1 4.05Å; V392-L441 HydrophobicContact CG2-CD2 3.9Å; V392-L441 HydrophobicContact CG2-CG 4.35Å
393S98.2Very high97.6Very high0 Ų031.7 Ų31.70%016%0.163CC..EExtended strand (participates in β ladder)trans-122.2155.6-178.5-47.40000111.2Y380 V381 K399 H400 M401Y380-S393 WeakPolarHBondContact CA-O 3.48Å; V381-S393 PolarHBondContact N-O 3.46Å; V381-S393 PolarHBondContact O-N 3.32Å; S393-K399 CarbonylContact C-O 3.57Å; S393-K399 WeakPolarHBondContact CA-O 3.41Å; S393-K399 WeakPolarHBondContact CB-O 3.38Å; S393-H400 PolarHBondContact OG-ND1 3.46Å; S393-M401 WeakPolarHBondContact O-CE 3.5Å
394S96.7Very high97.5Very high3 Ų333.7 Ų33.72%0.02118%0.175CC..EExtended strand (participates in β ladder)trans-93.3125175.6174.60000110.3F361 S396 E397 L398 K399F361-S394 WeakPolarHBondContact CE1-O 3.47Å; S394-S396 VanDerWaalsContact C-N 3.33Å; S394-S396 PolarHBondContact OG-OG 3.41Å; S394-E397 PolarHBondContact OG-N 3.18Å; S394-L398 VanDerWaalsContact O-CA 3.25Å; S394-L398 WeakPolarHBondContact O-CA 3.37Å; S394-L398 PolarHBondContact O-N 3.25Å; S394-K399 PolarHBondContact N-O 3.23Å
395I95.5Very high97.5Very high9 Ų941.7 Ų41.75%0.04621%0.209CC..THydrogen-bonded Turntrans-70.1-30.3176.5-161168000112.5N336 I340 K379 V381 L398N336-I395 HydrophobicContact CB-CD1 4.03Å; I340-I395 HydrophobicContact CD1-CD1 3.74Å; I340-I395 HydrophobicContact CD1-CG1 3.76Å; I340-I395 HydrophobicContact CG1-CD1 3.82Å; I340-I395 HydrophobicContact CG1-CG1 4.29Å; K379-I395 HydrophobicContact CB-CG2 4.16Å; K379-I395 WeakPolarHBondContact O-CG2 3.37Å; K379-I395 PolarHBondContact O-N 2.97Å; V381-I395 HydrophobicContact CG2-CB 4.03Å; V381-I395 HydrophobicContact CG2-CG1 4.33Å; I395-L398 WeakPolarHBondContact O-CD2 3.32Å
396S94.4Very high97.5Very high84 Ų8442 Ų4259%0.58721%0.211SC*.THydrogen-bonded Turntrans-82.4-35.7-177.656.50000112.3S394S394-S396 VanDerWaalsContact C-N 3.33Å; S394-S396 PolarHBondContact OG-OG 3.41Å
397E96.3Very high97.4Very high118 Ų11841.6 Ų41.655%0.55121%0.212SC*.THydrogen-bonded Turntrans-95.2-13.5179.8-63.8175.9-14400113.1S394 K399S394-E397 PolarHBondContact OG-N 3.18Å; E397-K399 HydrophobicContact CB-CB 4.36Å; E397-K399 HydrophobicContact CB-CD 4.42Å; E397-K399 HydrophobicContact CB-CG 4.36Å; E397-K399 PolarHBondContact O-N 2.61Å
398L97.9Very high97.4Very high20 Ų2040.8 Ų40.811%0.10521%0.209CC..THydrogen-bonded Turntrans53.243.6-174.2-53.7178.2000112.1S350 E359 F361 S362 S394 I395S350-L398 VanDerWaalsContact CB-CD2 3.44Å; E359-L398 HydrophobicContact CB-CD1 3.3Å; E359-L398 HydrophobicContact CG-CD1 4.24Å; F361-L398 CarbonylContact C-O 3.56Å; F361-L398 VanDerWaalsContact CA-O 3.26Å; F361-L398 WeakPolarHBondContact CA-O 3.37Å; F361-L398 HydrophobicContact CD1-CB 4.4Å; F361-L398 HydrophobicContact CD2-CD2 4.31Å; F361-L398 HydrophobicContact CE1-CD2 4.08Å; F361-L398 HydrophobicContact CE2-CD2 3.82Å; F361-L398 HydrophobicContact CG-CB 4.48Å; F361-L398 HydrophobicContact CZ-CD2 3.69Å; S362-L398 PolarHBondContact N-O 2.84Å; S362-L398 PolarHBondContact OG-O 3.29Å; S394-L398 VanDerWaalsContact O-CA 3.25Å; S394-L398 WeakPolarHBondContact O-CA 3.37Å; S394-L398 PolarHBondContact O-N 3.25Å; I395-L398 WeakPolarHBondContact O-CD2 3.32Å
399K98Very high97.4Very high105 Ų10541 Ų4146%0.45721%0.209SC..EExtended strand (participates in β ladder)trans-122.7136.3-179.3-74.9-179.4-177.5176.60112S362 S393 S394 E397 M401S362-K399 CarbonylContact O-C 3.47Å; S362-K399 VanDerWaalsContact O-CA 3.26Å; S362-K399 WeakPolarHBondContact O-CA 3.49Å; S393-K399 CarbonylContact C-O 3.57Å; S393-K399 WeakPolarHBondContact CA-O 3.41Å; S393-K399 WeakPolarHBondContact CB-O 3.38Å; S394-K399 PolarHBondContact N-O 3.23Å; E397-K399 HydrophobicContact CB-CB 4.36Å; E397-K399 HydrophobicContact CB-CD 4.42Å; E397-K399 HydrophobicContact CB-CG 4.36Å; E397-K399 PolarHBondContact O-N 2.61Å; K399-M401 PolarHBondContact O-N 3.48Å
400H98Very high97.4Very high15 Ų1538.6 Ų38.67%0.06920%0.199CC..EExtended strand (participates in β ladder)trans-71.2112164.8-53.4-65.2000108.2M348 S362 E365 A366 V391 S393M348-H400 VanDerWaalsContact SD-CE1 3.59Å; S362-H400 PolarHBondContact O-CD2 3.18Å; S362-H400 PolarHBondContact O-N 2.83Å; E365-H400 HydrophobicContact CB-CB 3.79Å; A366-H400 WeakPolarHBondContact CB-CD2 3.3Å; A366-H400 WeakPolarHBondContact CB-NE2 3.23Å; V391-H400 HydrophobicContact CG1-CB 4.16Å; S393-H400 PolarHBondContact OG-ND1 3.46Å
401M96.7Very high97.3Very high59 Ų5941.8 Ų41.829%0.29121%0.212SC..EExtended strand (participates in β ladder)trans-87.2-47-171.6-65.1-179.4-69.600111.7Y380 V392 S393 K399Y380-M401 HydrophobicContact CD1-CE 3.42Å; Y380-M401 VanDerWaalsContact CD1-CE 3.42Å; Y380-M401 HydrophobicContact CE1-CE 3.56Å; Y380-M401 HydrophobicContact CE1-SD 4.41Å; V392-M401 HydrophobicContact CG1-CE 3.62Å; V392-M401 WeakPolarHBondContact O-CB 3.36Å; V392-M401 PolarHBondContact O-N 3.3Å; S393-M401 WeakPolarHBondContact O-CE 3.5Å; K399-M401 PolarHBondContact O-N 3.48Å
402I97.5Very high97.3Very high36 Ų3642.3 Ų42.319%0.18522%0.215CC..EExtended strand (participates in β ladder)trans-153.5152.9-177.4-174.1160.2000110.1V391 V392 L436 N439 L441V391-I402 WeakPolarHBondContact CA-O 3.49Å; V392-I402 HydrophobicContact CB-CG2 4.01Å; V392-I402 HydrophobicContact CG2-CG2 4.49Å; V392-I402 PolarHBondContact N-O 2.95Å; V392-I402 PolarHBondContact O-N 2.92Å; I402-L436 HydrophobicContact CG2-CD1 4.36Å; I402-N439 WeakPolarHBondContact CD1-O 3.41Å; I402-L441 HydrophobicContact CG2-CD1 4.14Å; I402-L441 HydrophobicContact CG2-CG 4.14Å
403S97.5Very high97.2Very high21 Ų2142.3 Ų42.315%0.14722%0.215CC..EExtended strand (participates in β ladder)trans-130163.316673.10000111.7E365 R389 C390E365-S403 VanDerWaalsContact OE2-CB 3.32Å; E365-S403 WeakPolarHBondContact OE2-CB 3.33Å; E365-S403 PolarHBondContact OE2-N 3.44Å; E365-S403 PolarHBondContact OE2-OG 2.85Å; R389-S403 PolarHBondContact NE-OG 3Å; R389-S403 PolarHBondContact NH2-OG 2.86Å; C390-S403 CarbonylContact O-C 3.55Å; C390-S403 WeakPolarHBondContact O-CA 3.31Å; C390-S403 WeakPolarHBondContact O-CB 3.43Å
404T97.5Very high97.2Very high42 Ų4243.5 Ų43.526%0.25822%0.221SC..EExtended strand (participates in β ladder)trans-137.4151.3165-167.50000110R389 C390 L434 L441R389-T404 WeakPolarHBondContact CA-O 3.41Å; C390-T404 HydrophobicContact CB-CG2 4.18Å; C390-T404 PolarHBondContact N-O 3.36Å; C390-T404 PolarHBondContact O-N 3Å; T404-L434 HydrophobicContact CG2-CD1 3.75Å; T404-L441 HydrophobicContact CG2-CB 4.04Å; T404-L441 HydrophobicContact CG2-CD1 3.78Å
405K97.8Very high97.1Very high167 Ų16743.5 Ų43.573%0.72622%0.221SC*.EExtended strand (participates in β ladder)trans-79.7137.1174.1-174.4174.9179.9-179.80109.4
406L98.3Very high97.1Very high7 Ų743.6 Ų43.64%0.03722%0.221CC..  trans-95.1154.8177.1-64.9170.3000110.6V384 D388 C390 S408 P410 V425 V432 L434V384-L406 HydrophobicContact CG1-CD1 4.2Å; D388-L406 WeakPolarHBondContact O-CB 3.33Å; D388-L406 PolarHBondContact O-N 3.37Å; C390-L406 HydrophobicContact CB-CD1 4.13Å; C390-L406 HydrophobicContact CB-CD2 4.12Å; C390-L406 HydrophobicContact CB-CG 4.21Å; L406-S408 VanDerWaalsContact C-N 3.31Å; L406-S408 PolarHBondContact O-N 3.05Å; L406-P410 HydrophobicContact CD1-CB 3.66Å; L406-P410 HydrophobicContact CD1-CG 3.7Å; L406-V425 HydrophobicContact CD1-CG1 3.95Å; L406-V425 HydrophobicContact CD2-CG2 4.38Å; L406-V432 HydrophobicContact CD2-CG1 4.2Å; L406-L434 HydrophobicContact CD2-CD1 4.4Å
407P97.2Very high96.9Very high55 Ų5546.4 Ų46.436%0.35723%0.225SC..SBendtrans-68.5-27.1-177.828.6-37.8000113.4H430 V432P407-H430 HydrophobicContact CG-CB 3.89Å; P407-V432 HydrophobicContact CG-CG2 3.61Å
408S97.1Very high96.3Very high13 Ų1344.9 Ų44.99%0.09123%0.227CC..SBendtrans-154.1172.4171.464.90000111.5L406 C427 E429 H430L406-S408 VanDerWaalsContact C-N 3.31Å; L406-S408 PolarHBondContact O-N 3.05Å; S408-C427 PolarHBondContact O-SG 2.94Å; S408-C427 WeakPolarHBondContact OG-CB 3.23Å; S408-E429 PolarHBondContact OG-N 2.96Å; S408-H430 PolarHBondContact OG-ND1 3.27Å
409Q97.6Very high95.7Very high56 Ų5653.3 Ų53.326%0.26226%0.263SS..  trans-56.6122.2-172.7-174.2173.9102.500112.6D388 C427 I428D388-Q409 WeakPolarHBondContact OD1-CA 3.44Å; D388-Q409 WeakPolarHBondContact OD1-CB 3.29Å; Q409-C427 CarbonylContact O-C 3.2Å; Q409-C427 VanDerWaalsContact O-CA 3.32Å; Q409-C427 WeakPolarHBondContact O-CA 3.4Å; Q409-I428 HydrophobicContact CB-CD1 3.9Å; Q409-I428 HydrophobicContact CB-CG1 4.39Å; Q409-I428 HydrophobicContact CG-CD1 4.34Å; Q409-I428 PolarHBondContact O-N 2.93Å
410P98Very high95.3Very high0 Ų049.3 Ų49.30%025%0.248CC..EExtended strand (participates in β ladder)trans-77.8154.7-179.231.7-36.5000113.1V384 G385 L406 V425V384-P410 HydrophobicContact CB-CB 3.68Å; V384-P410 HydrophobicContact CB-CG 3.71Å; V384-P410 HydrophobicContact CG1-CB 4.19Å; V384-P410 HydrophobicContact CG1-CG 4.49Å; V384-P410 HydrophobicContact CG2-CB 3.92Å; V384-P410 HydrophobicContact CG2-CG 4.29Å; G385-P410 VanDerWaalsContact O-CD 3.31Å; G385-P410 WeakPolarHBondContact O-CD 3.26Å; G385-P410 WeakPolarHBondContact O-CG 3.18Å; L406-P410 HydrophobicContact CD1-CB 3.66Å; L406-P410 HydrophobicContact CD1-CG 3.7Å; P410-V425 HydrophobicContact CB-CG1 3.68Å
411R96.7Very high95.1Very high67 Ų6749.5 Ų49.525%0.25325%0.251SS..EExtended strand (participates in β ladder)trans-120.7-54.3176.3-67.3-60.5-174.5-172.4-6.2112.2S373 S426 I428S373-R411 WeakPolarHBondContact CB-O 3.42Å; R411-S426 PolarHBondContact N-O 3.44Å; R411-I428 HydrophobicContact CG-CG1 4.42Å
412C97.3Very high95Very high12 Ų1247 Ų478%0.08124%0.238CC..EExtended strand (participates in β ladder)trans-129.6147.5-177.9-164.30000110.7V425 S426 M456C412-V425 WeakPolarHBondContact O-CA 3.18Å; C412-S426 WeakPolarHBondContact CB-OG 3.29Å; C412-S426 PolarHBondContact N-O 2.9Å; C412-S426 PolarHBondContact N-OG 2.94Å; C412-S426 PolarHBondContact O-N 2.87Å; C412-M456 HydrophobicContact CB-CB 3.97Å; C412-M456 HydrophobicContact CB-CE 4.39Å
413V98Very high95Very high0 Ų045.2 Ų45.20%023%0.229CC..EExtended strand (participates in β ladder)trans-129.5136.3172.565.40000109.6S373 I382 V384 I423 I424 V425S373-V413 PolarHBondContact OG-N 2.91Å; S373-V413 VanDerWaalsContact OG-N 3.14Å; I382-V413 HydrophobicContact CG2-CG2 3.73Å; V384-V413 HydrophobicContact CG1-CB 3.84Å; V384-V413 HydrophobicContact CG1-CG1 4.24Å; V384-V413 HydrophobicContact CG1-CG2 4.19Å; V384-V413 HydrophobicContact CG2-CB 3.9Å; V384-V413 HydrophobicContact CG2-CG1 3.9Å; V413-I423 HydrophobicContact CG2-CG2 3.67Å; V413-I424 WeakPolarHBondContact CA-O 3.31Å; V413-V425 HydrophobicContact CG2-CG2 4.03Å
414Q97.2Very high95Very high24 Ų2444.2 Ų44.211%0.11222%0.222CC..EExtended strand (participates in β ladder)trans-129.7157171.5-68.6-67.3-14.900108.8I424 M456 I458Q414-I424 PolarHBondContact N-O 2.92Å; Q414-I424 PolarHBondContact O-N 2.91Å; Q414-M456 HydrophobicContact CB-CE 3.98Å; Q414-M456 HydrophobicContact CG-CE 3.84Å; Q414-M456 HydrophobicContact CG-CG 4.05Å; Q414-M456 PolarHBondContact NE2-O 3.38Å; Q414-I458 HydrophobicContact CB-CB 4.46Å; Q414-I458 HydrophobicContact CB-CG2 4.18Å; Q414-I458 HydrophobicContact CG-CG2 4.42Å
415S95.4Very high95Very high4 Ų442.2 Ų42.23%0.02821%0.21CC..EExtended strand (participates in β ladder)trans-139.3149.3177.255.10000111.6S375 L422S375-S415 PolarHBondContact OG-N 2.99Å; S375-S415 VanDerWaalsContact OG-N 3.13Å; S375-S415 PolarHBondContact OG-OG 2.92Å; S415-L422 VanDerWaalsContact CA-O 3.29Å; S415-L422 WeakPolarHBondContact CA-O 3.49Å
416M94.1Very high95Very high10 Ų1034.3 Ų34.35%0.04918%0.175CC..EExtended strand (participates in β ladder)trans-141.1155.4174.265.9158.375.600110.7L422 I424 I458 I479M416-L422 HydrophobicContact CG-CB 4.07Å; M416-L422 HydrophobicContact CG-CD1 4.49Å; M416-L422 PolarHBondContact N-O 2.65Å; M416-L422 PolarHBondContact O-N 3.14Å; M416-L422 HydrophobicContact SD-CD1 4.44Å; M416-I424 HydrophobicContact CG-CD1 4.38Å; M416-I458 HydrophobicContact CB-CD1 4.47Å; M416-I458 HydrophobicContact CE-CD1 3.17Å; M416-I458 HydrophobicContact CE-CG1 3.74Å; M416-I458 HydrophobicContact CG-CD1 4.43Å; M416-I479 HydrophobicContact CE-CD1 3.97Å; M416-I479 HydrophobicContact SD-CD1 4.29Å
417E90.6Very high95Very high143 Ų14334 Ų3467%0.66817%0.174SC*.EExtended strand (participates in β ladder)trans-102.7127.3169.6-172.8167-16300108.6L377L377-E417 HydrophobicContact CD1-CB 4.11Å; L377-E417 HydrophobicContact CD2-CB 4.2Å
418S83.6Confident94.9Very high86 Ų8633.8 Ų33.860%0.60117%0.169SC*.SBendtrans-125.6-118.2170.7-179.20000107.6C420S418-C420 PolarHBondContact N-O 3.46Å
419K85.1Confident94.9Very high198 Ų19838.4 Ų38.486%0.86119%0.189SC*.SBendtrans-71.6-19.7165.4-64.9-178.3-179.3176.80113
420C89.5Confident94.9Very high21 Ų2136.9 Ų36.914%0.14218%0.182CC..SBendtrans-149.7173.3-17953.60000109.1S418 L422 E435S418-C420 PolarHBondContact N-O 3.46Å; C420-L422 PolarHBondContact O-N 2.88Å; C420-E435 HydrophobicContact CB-CG 4.08Å; C420-E435 VanDerWaalsContact CB-OE1 3.27Å; C420-E435 WeakPolarHBondContact CB-OE1 3.3Å; C420-E435 PolarHBondContact SG-OE1 2.95Å
421V94.2Very high94.8Very high19 Ų1936.9 Ų36.912%0.11518%0.182CC..EExtended strand (participates in β ladder)trans-80.3113.1173.5169.70000108.7L377 Y380 I423 L436L377-V421 HydrophobicContact CD2-CB 4.15Å; L377-V421 HydrophobicContact CD2-CG1 3.64Å; L377-V421 HydrophobicContact CD2-CG2 3.81Å; Y380-V421 HydrophobicContact CD2-CG2 4.43Å; Y380-V421 HydrophobicContact CE2-CG2 4.33Å; V421-I423 HydrophobicContact CG1-CG1 4.42Å; V421-L436 HydrophobicContact CB-CB 4.01Å; V421-L436 HydrophobicContact CB-CD2 4.44Å; V421-L436 HydrophobicContact CG1-CB 3.89Å; V421-L436 HydrophobicContact CG1-CD2 4.12Å; V421-L436 PolarHBondContact O-N 2.91Å
422L95.3Very high94.9Very high5 Ų533.8 Ų33.83%0.02617%0.171CC..EExtended strand (participates in β ladder)trans-101.4136.6175.6-61.9178.7000110.1S415 M416 C420 L433 L434 L444 I479S415-L422 VanDerWaalsContact CA-O 3.29Å; S415-L422 WeakPolarHBondContact CA-O 3.49Å; M416-L422 HydrophobicContact CG-CB 4.07Å; M416-L422 HydrophobicContact CG-CD1 4.49Å; M416-L422 PolarHBondContact N-O 2.65Å; M416-L422 PolarHBondContact O-N 3.14Å; M416-L422 HydrophobicContact SD-CD1 4.44Å; C420-L422 PolarHBondContact O-N 2.88Å; L422-L433 HydrophobicContact CB-CD1 4.22Å; L422-L433 HydrophobicContact CD2-CD1 4.39Å; L422-L434 WeakPolarHBondContact CA-O 3.4Å; L422-L444 HydrophobicContact CD2-CD1 3.69Å; L422-I479 HydrophobicContact CD1-CD1 4.37Å; L422-I479 HydrophobicContact CD1-CG2 4.36Å
423I97.1Very high94.9Very high0 Ų033.2 Ų33.20%017%0.167CC..EExtended strand (participates in β ladder)trans-121.1125.6177.8-62165.2000107.8I382 V392 V413 V421 V425 L434 L436 L441I382-I423 HydrophobicContact CG1-CD1 3.92Å; I382-I423 HydrophobicContact CG1-CG1 4.14Å; I382-I423 HydrophobicContact CG2-CD1 3.91Å; I382-I423 HydrophobicContact CG2-CG1 4.16Å; I382-I423 HydrophobicContact CG2-CG2 3.76Å; V392-I423 HydrophobicContact CG2-CD1 3.77Å; V413-I423 HydrophobicContact CG2-CG2 3.67Å; V421-I423 HydrophobicContact CG1-CG1 4.42Å; I423-V425 HydrophobicContact CG2-CG2 4.02Å; I423-L434 HydrophobicContact CB-CB 4.2Å; I423-L434 PolarHBondContact N-O 3.21Å; I423-L434 PolarHBondContact O-N 3.44Å; I423-L436 HydrophobicContact CD1-CB 4.45Å; I423-L441 HydrophobicContact CD1-CD2 3.67Å
424I97.3Very high94.8Very high0 Ų033.4 Ų33.40%017%0.168CC..EExtended strand (participates in β ladder)trans-113.1125.9-179.6-56.586.9000107.4V413 Q414 M416 M431 V432 L433 M456 I458 I465 I479V413-I424 WeakPolarHBondContact CA-O 3.31Å; Q414-I424 PolarHBondContact N-O 2.92Å; Q414-I424 PolarHBondContact O-N 2.91Å; M416-I424 HydrophobicContact CG-CD1 4.38Å; I424-M431 HydrophobicContact CG2-CE 3.41Å; I424-M431 VanDerWaalsContact CG2-CE 3.41Å; I424-V432 WeakPolarHBondContact CA-O 3.38Å; I424-L433 HydrophobicContact CD1-CD1 4.47Å; I424-L433 HydrophobicContact CG1-CD1 3.96Å; I424-M456 HydrophobicContact CB-CE 4.28Å; I424-M456 HydrophobicContact CG2-CE 3.94Å; I424-M456 HydrophobicContact CG2-SD 3.74Å; I424-M456 VanDerWaalsContact O-CE 3.3Å; I424-M456 WeakPolarHBondContact O-CE 3.39Å; I424-I458 HydrophobicContact CD1-CD1 3.84Å; I424-I465 HydrophobicContact CG1-CD1 3.98Å; I424-I465 HydrophobicContact CG2-CD1 4.02Å; I424-I479 HydrophobicContact CD1-CD1 3.94Å; I424-I479 HydrophobicContact CG1-CD1 3.92Å
425V98.1Very high94.8Very high0 Ų033.6 Ų33.60%017%0.169CC..EExtended strand (participates in β ladder)trans-121.4126.3178.8-171.50000109.5V384 L406 P410 C412 V413 I423 V432V384-V425 HydrophobicContact CG1-CG1 3.93Å; V384-V425 HydrophobicContact CG1-CG2 4.08Å; L406-V425 HydrophobicContact CD1-CG1 3.95Å; L406-V425 HydrophobicContact CD2-CG2 4.38Å; P410-V425 HydrophobicContact CB-CG1 3.68Å; C412-V425 WeakPolarHBondContact O-CA 3.18Å; V413-V425 HydrophobicContact CG2-CG2 4.03Å; I423-V425 HydrophobicContact CG2-CG2 4.02Å; V425-V432 HydrophobicContact CB-CB 4.3Å; V425-V432 PolarHBondContact N-O 2.67Å; V425-V432 PolarHBondContact O-N 3.22Å
426S97.2Very high94.8Very high0 Ų034.1 Ų34.10%017%0.171CC..EExtended strand (participates in β ladder)trans-89.7119.6165.370.20000109R411 C412 S454R411-S426 PolarHBondContact N-O 3.44Å; C412-S426 WeakPolarHBondContact CB-OG 3.29Å; C412-S426 PolarHBondContact N-O 2.9Å; C412-S426 PolarHBondContact N-OG 2.94Å; C412-S426 PolarHBondContact O-N 2.87Å; S426-S454 PolarHBondContact OG-OG 3.41Å; S426-S454 VanDerWaalsContact OG-OG 3.05Å
427C97.5Very high94.7Very high0 Ų039 Ų390%019%0.192CC..EExtended strand (participates in β ladder)trans-107.8169.3173.6-60.60000110.1S408 Q409 E429 H430S408-C427 PolarHBondContact O-SG 2.94Å; S408-C427 WeakPolarHBondContact OG-CB 3.23Å; Q409-C427 CarbonylContact O-C 3.2Å; Q409-C427 VanDerWaalsContact O-CA 3.32Å; Q409-C427 WeakPolarHBondContact O-CA 3.4Å; C427-E429 PolarHBondContact O-N 2.78Å; C427-H430 WeakPolarHBondContact CA-O 3.38Å; C427-H430 HydrophobicContact CB-CB 4.24Å; C427-H430 WeakPolarHBondContact CB-O 3.42Å; C427-H430 PolarHBondContact N-O 2.67Å
428I96.8Very high94.5Very high51 Ų5139.2 Ų39.226%0.26220%0.198SC..SBendtrans-58.7-38178.4-67.3178.3000111.6Q409 R411 P450 L451 G452Q409-I428 HydrophobicContact CB-CD1 3.9Å; Q409-I428 HydrophobicContact CB-CG1 4.39Å; Q409-I428 HydrophobicContact CG-CD1 4.34Å; Q409-I428 PolarHBondContact O-N 2.93Å; R411-I428 HydrophobicContact CG-CG1 4.42Å; I428-P450 CarbonylContact O-C 3.25Å; I428-L451 PolarHBondContact O-N 3.44Å; I428-G452 PolarHBondContact O-N 3.28Å
429E96.6Very high94.6Very high111 Ų11140.5 Ų40.552%0.51920%0.198SC..SBendtrans-115.4-10.5-174-61.5-179166.900114S408 C427 V449S408-E429 PolarHBondContact OG-N 2.96Å; C427-E429 PolarHBondContact O-N 2.78Å; E429-V449 CarbonylContact C-O 3.54Å; E429-V449 CarbonylContact O-C 3.49Å; E429-V449 VanDerWaalsContact O-C 3.25Å; E429-V449 PolarHBondContact O-N 3.5Å; E429-V449 VanDerWaalsContact O-O 3.06Å
430H96.6Very high95Very high24 Ų2433.4 Ų33.411%0.11117%0.173CC..EExtended strand (participates in β ladder)trans-140.4152.5-168.8-55.198.1000111.7P407 S408 C427 V432 Q446 L447 D448 V449P407-H430 HydrophobicContact CG-CB 3.89Å; S408-H430 PolarHBondContact OG-ND1 3.27Å; C427-H430 WeakPolarHBondContact CA-O 3.38Å; C427-H430 HydrophobicContact CB-CB 4.24Å; C427-H430 WeakPolarHBondContact CB-O 3.42Å; C427-H430 PolarHBondContact N-O 2.67Å; H430-V432 HydrophobicContact CB-CG2 4.09Å; H430-Q446 HydrophobicContact CB-CG 4.28Å; H430-Q446 PolarHBondContact CD2-NE2 3.25Å; H430-L447 CarbonylContact C-O 3.59Å; H430-L447 VanDerWaalsContact CA-O 3.32Å; H430-L447 WeakPolarHBondContact CA-O 3.43Å; H430-D448 IonicContact CD2-OD1 3.91Å; H430-D448 PolarHBondContact CD2-OD1 3.21Å; H430-D448 IonicContact NE2-OD1 3.64Å; H430-V449 PolarHBondContact N-O 3.24Å
431M97.1Very high95.3Very high0 Ų033.4 Ų33.40%017%0.172CC..EExtended strand (participates in β ladder)trans-110.4127.3157.6-167.1172.1-176.700109.2I424 Q446 L447 M456 I465 V467 F477 L485I424-M431 HydrophobicContact CG2-CE 3.41Å; I424-M431 VanDerWaalsContact CG2-CE 3.41Å; M431-Q446 WeakPolarHBondContact O-CA 3.44Å; M431-L447 HydrophobicContact CB-CB 4.49Å; M431-L447 PolarHBondContact N-O 2.98Å; M431-L447 PolarHBondContact O-N 3.15Å; M431-M456 HydrophobicContact CE-SD 4.11Å; M431-I465 HydrophobicContact CE-CB 4.27Å; M431-I465 HydrophobicContact CE-CD1 3.83Å; M431-I465 HydrophobicContact CE-CG2 3.78Å; M431-V467 HydrophobicContact CE-CG2 4.49Å; M431-F477 HydrophobicContact CE-CB 3.73Å; M431-F477 HydrophobicContact CE-CD1 4.34Å; M431-F477 HydrophobicContact CE-CD2 3.79Å; M431-F477 HydrophobicContact CE-CE2 4.44Å; M431-F477 HydrophobicContact CE-CG 3.72Å; M431-F477 HydrophobicContact SD-CB 3.79Å; M431-F477 HydrophobicContact SD-CD1 3.25Å; M431-F477 WeakPolarHBondContact SD-CD1 3.46Å; M431-F477 HydrophobicContact SD-CD2 3.33Å; M431-F477 WeakPolarHBondContact SD-CD2 3.28Å; M431-F477 HydrophobicContact SD-CE1 3.48Å; M431-F477 WeakPolarHBondContact SD-CE1 3.42Å; M431-F477 HydrophobicContact SD-CE2 3.54Å; M431-F477 VanDerWaalsContact SD-CE2 3.54Å; M431-F477 HydrophobicContact SD-CG 3.17Å; M431-F477 WeakPolarHBondContact SD-CG 3.47Å; M431-F477 HydrophobicContact SD-CZ 3.62Å; M431-L485 HydrophobicContact CB-CD1 4.27Å; M431-L485 HydrophobicContact CE-CD2 4.11Å; M431-L485 HydrophobicContact CG-CD1 3.87Å; M431-L485 HydrophobicContact SD-CD1 4.44Å; M431-L485 HydrophobicContact SD-CD2 4.41Å
432V97.6Very high95.4Very high1 Ų135.3 Ų35.31%0.00618%0.184CC..EExtended strand (participates in β ladder)trans-119.8133.5-169.3179.90000109.9L406 P407 I424 V425 H430 L434 L443L406-V432 HydrophobicContact CD2-CG1 4.2Å; P407-V432 HydrophobicContact CG-CG2 3.61Å; I424-V432 WeakPolarHBondContact CA-O 3.38Å; V425-V432 HydrophobicContact CB-CB 4.3Å; V425-V432 PolarHBondContact N-O 2.67Å; V425-V432 PolarHBondContact O-N 3.22Å; H430-V432 HydrophobicContact CB-CG2 4.09Å; V432-L434 HydrophobicContact CG1-CD2 3.7Å; V432-L434 HydrophobicContact CG1-CG 3.98Å; V432-L443 HydrophobicContact CG1-CD1 3.51Å
433L97.3Very high95.4Very high0 Ų039.6 Ų39.60%021%0.206CC..EExtended strand (participates in β ladder)trans-115.7119.9172.7178.864.5000109.9L422 I424 L444 D445 I479 Q483 L485L422-L433 HydrophobicContact CB-CD1 4.22Å; L422-L433 HydrophobicContact CD2-CD1 4.39Å; I424-L433 HydrophobicContact CD1-CD1 4.47Å; I424-L433 HydrophobicContact CG1-CD1 3.96Å; L433-L444 HydrophobicContact CD2-CB 4.3Å; L433-L444 HydrophobicContact CD2-CD1 4.18Å; L433-L444 HydrophobicContact CG-CB 4.18Å; L433-L444 HydrophobicContact CG-CD1 4.03Å; L433-L444 PolarHBondContact O-N 3.44Å; L433-D445 HydrophobicContact CB-CB 4.32Å; L433-D445 PolarHBondContact N-O 3.15Å; L433-D445 PolarHBondContact O-N 3.43Å; L433-I479 HydrophobicContact CD1-CD1 4.11Å; L433-I479 HydrophobicContact CD2-CG2 4.21Å; L433-Q483 HydrophobicContact CD2-CB 4.45Å; L433-Q483 WeakPolarHBondContact CD2-O 3.46Å; L433-L485 HydrophobicContact CB-CD1 3.73Å; L433-L485 HydrophobicContact CB-CD2 4.37Å; L433-L485 HydrophobicContact CB-CG 3.85Å; L433-L485 HydrophobicContact CD2-CG 4.23Å
434L97.4Very high95.4Very high5 Ų542 Ų423%0.02622%0.219CC..EExtended strand (participates in β ladder)trans-113.9146.7177-49.7173.1000110.6C390 T404 L406 L422 I423 V432 L441 V442 L443C390-L434 HydrophobicContact CB-CD1 4.12Å; T404-L434 HydrophobicContact CG2-CD1 3.75Å; L406-L434 HydrophobicContact CD2-CD1 4.4Å; L422-L434 WeakPolarHBondContact CA-O 3.4Å; I423-L434 HydrophobicContact CB-CB 4.2Å; I423-L434 PolarHBondContact N-O 3.21Å; I423-L434 PolarHBondContact O-N 3.44Å; V432-L434 HydrophobicContact CG1-CD2 3.7Å; V432-L434 HydrophobicContact CG1-CG 3.98Å; L434-L441 HydrophobicContact CB-CD2 4.49Å; L434-V442 CarbonylContact C-O 3.51Å; L434-V442 VanDerWaalsContact CA-O 3.24Å; L434-V442 WeakPolarHBondContact CA-O 3.47Å; L434-L443 HydrophobicContact CD2-CB 4.08Å; L434-L443 HydrophobicContact CD2-CD1 3.73Å
435E96.2Very high95.3Very high28 Ų2843.6 Ų43.613%0.13123%0.227CC..EExtended strand (participates in β ladder)trans-104131.5165.4-170.7179.7-156.400109.5C420 K437 L441 V442 L444C420-E435 HydrophobicContact CB-CG 4.08Å; C420-E435 VanDerWaalsContact CB-OE1 3.27Å; C420-E435 WeakPolarHBondContact CB-OE1 3.3Å; C420-E435 PolarHBondContact SG-OE1 2.95Å; E435-K437 HydrophobicContact CG-CB 4.24Å; E435-L441 WeakPolarHBondContact O-CA 3.28Å; E435-V442 HydrophobicContact CB-CB 4.43Å; E435-V442 PolarHBondContact N-O 3.03Å; E435-V442 PolarHBondContact O-N 3.19Å; E435-L444 HydrophobicContact CB-CD1 3.69Å; E435-L444 HydrophobicContact CB-CD2 3.97Å; E435-L444 HydrophobicContact CB-CG 3.8Å
436L96.3Very high95.2Very high15 Ų1546.7 Ų46.78%0.07924%0.241CC..EExtended strand (participates in β ladder)trans-91.2110.1164.6177.268.7000108.9Y380 V392 I402 V421 I423 L441Y380-L436 HydrophobicContact CD1-CD2 3.82Å; Y380-L436 HydrophobicContact CD2-CD2 4.28Å; Y380-L436 HydrophobicContact CE1-CD2 3.69Å; Y380-L436 HydrophobicContact CE2-CD2 4.16Å; Y380-L436 HydrophobicContact CG-CD2 4.11Å; V392-L436 HydrophobicContact CG1-CD2 3.93Å; I402-L436 HydrophobicContact CG2-CD1 4.36Å; V421-L436 HydrophobicContact CB-CB 4.01Å; V421-L436 HydrophobicContact CB-CD2 4.44Å; V421-L436 HydrophobicContact CG1-CB 3.89Å; V421-L436 HydrophobicContact CG1-CD2 4.12Å; V421-L436 PolarHBondContact O-N 2.91Å; I423-L436 HydrophobicContact CD1-CB 4.45Å; L436-L441 HydrophobicContact CB-CD2 4.22Å; L436-L441 HydrophobicContact CD1-CD2 4.09Å; L436-L441 HydrophobicContact CD1-CG 4.44Å
437K90.8Very high95.2Very high111 Ų11148.6 Ų48.648%0.48325%0.251SS..EExtended strand (participates in β ladder)trans-135.4127.5-179.6-175.6175.9-177.3175.30110.7E435 N439 S440E435-K437 HydrophobicContact CG-CB 4.24Å; K437-N439 VanDerWaalsContact C-N 3.29Å; K437-N439 PolarHBondContact O-N 2.95Å; K437-S440 PolarHBondContact N-O 2.84Å; K437-S440 WeakPolarHBondContact O-CA 3.28Å; K437-S440 WeakPolarHBondContact O-CB 3.29Å; K437-S440 PolarHBondContact O-N 3.33Å; K437-S440 PolarHBondContact O-OG 3.2Å
438N87.1Confident95.1Very high149 Ų14954.4 Ų54.480%0.79728%0.283SS*.THydrogen-bonded Turntrans48.545.8176-62-15.8000113.8S440N438-S440 PolarHBondContact O-N 3.26Å
439N85.7Confident94.9Very high112 Ų11252.7 Ų52.760%0.59927%0.274SS*.THydrogen-bonded Turntrans57.824.9-174.9-60.3-20.8000114.6I402 K437I402-N439 WeakPolarHBondContact CD1-O 3.41Å; K437-N439 VanDerWaalsContact C-N 3.29Å; K437-N439 PolarHBondContact O-N 2.95Å
440S93.1Very high94.7Very high49 Ų4951 Ų5134%0.34327%0.273SS..EExtended strand (participates in β ladder)trans-119.4143.3171.169.50000109.7K437 N438K437-S440 PolarHBondContact N-O 2.84Å; K437-S440 WeakPolarHBondContact O-CA 3.28Å; K437-S440 WeakPolarHBondContact O-CB 3.29Å; K437-S440 PolarHBondContact O-N 3.33Å; K437-S440 PolarHBondContact O-OG 3.2Å; N438-S440 PolarHBondContact O-N 3.26Å
441L96.6Very high94.6Very high21 Ų2149.9 Ų49.911%0.1127%0.268CS..EExtended strand (participates in β ladder)trans-98.4114.2170.5-74.9169.4000108.4V392 I402 T404 I423 L434 E435 L436V392-L441 HydrophobicContact CG2-CD1 4.05Å; V392-L441 HydrophobicContact CG2-CD2 3.9Å; V392-L441 HydrophobicContact CG2-CG 4.35Å; I402-L441 HydrophobicContact CG2-CD1 4.14Å; I402-L441 HydrophobicContact CG2-CG 4.14Å; T404-L441 HydrophobicContact CG2-CB 4.04Å; T404-L441 HydrophobicContact CG2-CD1 3.78Å; I423-L441 HydrophobicContact CD1-CD2 3.67Å; L434-L441 HydrophobicContact CB-CD2 4.49Å; E435-L441 WeakPolarHBondContact O-CA 3.28Å; L436-L441 HydrophobicContact CB-CD2 4.22Å; L436-L441 HydrophobicContact CD1-CD2 4.09Å; L436-L441 HydrophobicContact CD1-CG 4.44Å
442V95.7Very high94.4Very high60 Ų6050.3 Ų50.336%0.36427%0.272SS..EExtended strand (participates in β ladder)trans-103.9125.5179.9-178.60000108.6L434 E435 L444L434-V442 CarbonylContact C-O 3.51Å; L434-V442 VanDerWaalsContact CA-O 3.24Å; L434-V442 WeakPolarHBondContact CA-O 3.47Å; E435-V442 HydrophobicContact CB-CB 4.43Å; E435-V442 PolarHBondContact N-O 3.03Å; E435-V442 PolarHBondContact O-N 3.19Å; V442-L444 HydrophobicContact CG1-CD2 4.46Å; V442-L444 PolarHBondContact O-N 3.18Å
443L96.4Very high94Very high94 Ų9454 Ų5449%0.49229%0.291SS..EExtended strand (participates in β ladder)trans-71.7111.3169.6178.664.5000109.1V432 L434 D445V432-L443 HydrophobicContact CG1-CD1 3.51Å; L434-L443 HydrophobicContact CD2-CB 4.08Å; L434-L443 HydrophobicContact CD2-CD1 3.73Å; L443-D445 WeakPolarHBondContact CD1-O 3.39Å
444L95.3Very high93.9Very high52 Ų5254.8 Ų54.827%0.27230%0.296SS..EExtended strand (participates in β ladder)trans-86.5-43.7179-65.9175.6000111.7L422 L433 E435 V442 Q483L422-L444 HydrophobicContact CD2-CD1 3.69Å; L433-L444 HydrophobicContact CD2-CB 4.3Å; L433-L444 HydrophobicContact CD2-CD1 4.18Å; L433-L444 HydrophobicContact CG-CB 4.18Å; L433-L444 HydrophobicContact CG-CD1 4.03Å; L433-L444 PolarHBondContact O-N 3.44Å; E435-L444 HydrophobicContact CB-CD1 3.69Å; E435-L444 HydrophobicContact CB-CD2 3.97Å; E435-L444 HydrophobicContact CB-CG 3.8Å; V442-L444 HydrophobicContact CG1-CD2 4.46Å; V442-L444 PolarHBondContact O-N 3.18Å; L444-Q483 HydrophobicContact CD1-CB 3.94Å
445D96.3Very high93.8Very high32 Ų3255.5 Ų55.517%0.17130%0.301CS..EExtended strand (participates in β ladder)trans-155.4152.4-176.9-157.913.6000111.4L433 L443 K484 L485L433-D445 HydrophobicContact CB-CB 4.32Å; L433-D445 PolarHBondContact N-O 3.15Å; L433-D445 PolarHBondContact O-N 3.43Å; L443-D445 WeakPolarHBondContact CD1-O 3.39Å; D445-K484 VanDerWaalsContact OD2-CA 3.3Å; D445-K484 WeakPolarHBondContact OD2-CA 3.3Å; D445-K484 WeakPolarHBondContact OD2-CB 3.25Å; D445-L485 PolarHBondContact OD2-N 2.67Å
446Q96.1Very high93.8Very high65 Ų6554.3 Ų54.330%0.30430%0.296SS..EExtended strand (participates in β ladder)trans-141.1128.4175.4177.9-176.6-58.400108.3H430 M431 D448H430-Q446 HydrophobicContact CB-CG 4.28Å; H430-Q446 PolarHBondContact CD2-NE2 3.25Å; M431-Q446 WeakPolarHBondContact O-CA 3.44Å; Q446-D448 PolarHBondContact NE2-OD1 2.69Å
447L96.1Very high93.7Very high41 Ų4153.7 Ų53.722%0.21529%0.293CS..EExtended strand (participates in β ladder)trans-108.9125170-61.6-179.9000109.7H430 M431 V449 F477 L485H430-L447 CarbonylContact C-O 3.59Å; H430-L447 VanDerWaalsContact CA-O 3.32Å; H430-L447 WeakPolarHBondContact CA-O 3.43Å; M431-L447 HydrophobicContact CB-CB 4.49Å; M431-L447 PolarHBondContact N-O 2.98Å; M431-L447 PolarHBondContact O-N 3.15Å; L447-V449 HydrophobicContact CB-CG2 3.83Å; L447-V449 PolarHBondContact O-N 2.87Å; L447-F477 HydrophobicContact CD1-CD1 4.12Å; L447-F477 HydrophobicContact CD1-CE1 4.15Å; L447-L485 HydrophobicContact CD1-CB 3.51Å; L447-L485 HydrophobicContact CG-CB 3.83Å; L447-L485 HydrophobicContact CG-CD1 4.49Å
448D95.7Very high93.9Very high122 Ų12249 Ų4965%0.65227%0.273SS*.EExtended strand (participates in β ladder)trans-76.291.9173.2-56.8-19.5000108.5H430 Q446H430-D448 IonicContact CD2-OD1 3.91Å; H430-D448 PolarHBondContact CD2-OD1 3.21Å; H430-D448 IonicContact NE2-OD1 3.64Å; Q446-D448 PolarHBondContact NE2-OD1 2.69Å
449V93.2Very high94.1Very high15 Ų1541.9 Ų41.99%0.09124%0.235CC..  trans-136.8108-174.6-179.60000107.4E429 H430 L447 L451 L472 F477E429-V449 CarbonylContact C-O 3.54Å; E429-V449 CarbonylContact O-C 3.49Å; E429-V449 VanDerWaalsContact O-C 3.25Å; E429-V449 PolarHBondContact O-N 3.5Å; E429-V449 VanDerWaalsContact O-O 3.06Å; H430-V449 PolarHBondContact N-O 3.24Å; L447-V449 HydrophobicContact CB-CG2 3.83Å; L447-V449 PolarHBondContact O-N 2.87Å; V449-L451 HydrophobicContact CG1-CD2 3.98Å; V449-L451 HydrophobicContact CG1-CG 4.35Å; V449-L451 PolarHBondContact O-N 3.01Å; V449-L472 HydrophobicContact CG1-CD1 3.36Å; V449-F477 HydrophobicContact CG1-CZ 4.26Å; V449-F477 HydrophobicContact CG2-CE1 4.49Å
450P92.7Very high94.2Very high75 Ų7542.5 Ų42.549%0.48723%0.232SC..  trans-72.790-176.429.5-34.5000110.4I428 N471I428-P450 CarbonylContact O-C 3.25Å; P450-N471 WeakPolarHBondContact O-CB 3.22Å; P450-N471 PolarHBondContact O-ND2 2.82Å
451L93.5Very high93.9Very high0 Ų046.7 Ų46.70%024%0.244CC..  trans-77.1-27.8-178.2-65.1172.4000112.9I428 V449 V467 S469 Q470 L472 F477I428-L451 PolarHBondContact O-N 3.44Å; V449-L451 HydrophobicContact CG1-CD2 3.98Å; V449-L451 HydrophobicContact CG1-CG 4.35Å; V449-L451 PolarHBondContact O-N 3.01Å; L451-V467 HydrophobicContact CD1-CG1 4.4Å; L451-V467 HydrophobicContact CD2-CG1 4.14Å; L451-S469 WeakPolarHBondContact CA-OG 3.24Å; L451-S469 PolarHBondContact O-OG 3.28Å; L451-Q470 PolarHBondContact O-N 3.39Å; L451-L472 HydrophobicContact CD2-CD1 4.02Å; L451-F477 HydrophobicContact CD2-CE2 4.37Å; L451-F477 HydrophobicContact CD2-CZ 4.22Å
452G92.7Very high93.3Very high9 Ų947.3 Ų47.39%0.09325%0.247CC..  trans66.3-139.5-172.300000111.9I428 S454I428-G452 PolarHBondContact O-N 3.28Å; G452-S454 PolarHBondContact O-N 3.16Å
453I90.7Very high92.9Very high79 Ų7946.6 Ų46.641%0.40525%0.245SC..SBendtrans-64.8130166.6-61.5172.3000108Q470I453-Q470 HydrophobicContact CB-CB 4.3Å; I453-Q470 PolarHBondContact O-N 2.64Å
454S94.2Very high92.6Very high16 Ų1642.1 Ų42.111%0.11222%0.222CC..EExtended strand (participates in β ladder)trans-144.3153.7-178.459.10000114.2S426 G452 G468S426-S454 PolarHBondContact OG-OG 3.41Å; S426-S454 VanDerWaalsContact OG-OG 3.05Å; G452-S454 PolarHBondContact O-N 3.16Å; S454-G468 CarbonylContact C-O 3.51Å; S454-G468 WeakPolarHBondContact CA-O 3.49Å; S454-G468 WeakPolarHBondContact CB-O 3.42Å
455T95.3Very high92.6Very high21 Ų2139.7 Ų39.713%0.12921%0.209CC..EExtended strand (participates in β ladder)trans-129.4149.7170.6-1730000109.2V467 G468 P498 I501T455-V467 CarbonylContact O-C 3.6Å; T455-V467 VanDerWaalsContact O-CA 3.32Å; T455-V467 WeakPolarHBondContact O-CA 3.49Å; T455-G468 PolarHBondContact N-O 3.13Å; T455-G468 PolarHBondContact O-N 2.97Å; T455-P498 HydrophobicContact CG2-CG 4.37Å; T455-P498 WeakPolarHBondContact CG2-O 3.47Å; T455-I501 HydrophobicContact CG2-CB 4.43Å; T455-I501 HydrophobicContact CG2-CD1 4.21Å; T455-I501 HydrophobicContact CG2-CG1 3.89Å; T455-I501 HydrophobicContact CG2-CG2 4.04Å
456M95.6Very high92.5Very high2 Ų238.1 Ų38.11%0.0120%0.201CC..EExtended strand (participates in β ladder)trans-144.2136.3-170.4-177.9169.360.100111.7C412 Q414 I424 M431 I465 V466 V467C412-M456 HydrophobicContact CB-CB 3.97Å; C412-M456 HydrophobicContact CB-CE 4.39Å; Q414-M456 HydrophobicContact CB-CE 3.98Å; Q414-M456 HydrophobicContact CG-CE 3.84Å; Q414-M456 HydrophobicContact CG-CG 4.05Å; Q414-M456 PolarHBondContact NE2-O 3.38Å; I424-M456 HydrophobicContact CB-CE 4.28Å; I424-M456 HydrophobicContact CG2-CE 3.94Å; I424-M456 HydrophobicContact CG2-SD 3.74Å; I424-M456 VanDerWaalsContact O-CE 3.3Å; I424-M456 WeakPolarHBondContact O-CE 3.39Å; M431-M456 HydrophobicContact CE-SD 4.11Å; M456-I465 HydrophobicContact CG-CG2 3.46Å; M456-I465 VanDerWaalsContact CG-CG2 3.46Å; M456-I465 HydrophobicContact SD-CG2 3.38Å; M456-I465 WeakPolarHBondContact SD-CG2 3.42Å; M456-V466 WeakPolarHBondContact CA-O 3.4Å; M456-V467 HydrophobicContact CB-CG2 4.32Å; M456-V467 HydrophobicContact CG-CG2 3.97Å; M456-V467 HydrophobicContact SD-CG2 4.11Å
457S95.7Very high92.4Very high3 Ų335 Ų352%0.02119%0.186CC..EExtended strand (participates in β ladder)trans-136.9157.7167.9-166.20000110.3V466 D502 F503S457-V466 PolarHBondContact N-O 2.71Å; S457-V466 PolarHBondContact O-N 2.67Å; S457-D502 PolarHBondContact OG-OD1 2.97Å; S457-F503 PolarHBondContact OG-N 3.2Å
458I94.3Very high92.3Very high12 Ų1233.1 Ų33.16%0.06218%0.176CC..EExtended strand (participates in β ladder)trans-130.1129.9-168.6-163.8162.8000110.7Q414 M416 I424 I465Q414-I458 HydrophobicContact CB-CB 4.46Å; Q414-I458 HydrophobicContact CB-CG2 4.18Å; Q414-I458 HydrophobicContact CG-CG2 4.42Å; M416-I458 HydrophobicContact CB-CD1 4.47Å; M416-I458 HydrophobicContact CE-CD1 3.17Å; M416-I458 HydrophobicContact CE-CG1 3.74Å; M416-I458 HydrophobicContact CG-CD1 4.43Å; I424-I458 HydrophobicContact CD1-CD1 3.84Å; I458-I465 HydrophobicContact CD1-CD1 4.47Å; I458-I465 HydrophobicContact CD1-CG1 3.69Å; I458-I465 HydrophobicContact CG1-CG1 3.82Å
459S92.3Very high92.1Very high0 Ų027.3 Ų27.30%015%0.145CC..EExtended strand (participates in β ladder)trans-93.2114.6168.5172.90000108.4L462 S463 L464 D507S459-L462 WeakPolarHBondContact OG-CB 3.46Å; S459-L462 VanDerWaalsContact OG-CG 3.31Å; S459-L462 WeakPolarHBondContact OG-CG 3.46Å; S459-L462 PolarHBondContact OG-N 3.19Å; S459-S463 WeakPolarHBondContact O-CA 3.27Å; S459-S463 PolarHBondContact O-N 2.92Å; S459-L464 PolarHBondContact N-O 2.85Å; S459-L464 PolarHBondContact O-N 3.08Å; S459-L464 VanDerWaalsContact O-N 3.16Å; S459-D507 WeakPolarHBondContact CA-OD1 3.26Å; S459-D507 WeakPolarHBondContact OG-CB 3.33Å
460K87.1Confident91.9Very high124 Ų12431.9 Ų31.954%0.53917%0.166SC..THydrogen-bonded Turntrans-72.6-40.2179.8-64.8175.9-175.2173.10110.4L462 S463 D507K460-L462 VanDerWaalsContact C-N 3.32Å; K460-L462 PolarHBondContact O-N 2.87Å; K460-S463 PolarHBondContact O-N 2.84Å; K460-D507 PolarHBondContact N-OD2 3.23Å
461K86.5Confident91.7Very high137 Ų13732.7 Ų32.760%0.59617%0.165SC*.THydrogen-bonded Turntrans-56.8-43.1175.5-175.3179.8179.5-178.20112.4D507 E508K461-D507 HydrophobicContact CB-CB 3.71Å; K461-D507 VanDerWaalsContact CB-OD2 3.31Å; K461-D507 WeakPolarHBondContact CB-OD2 3.49Å; K461-D507 HydrophobicContact CD-CB 4.32Å; K461-D507 PolarHBondContact N-OD2 2.85Å; K461-E508 IonicContact NZ-OE1 3.14Å
462L84.1Confident91.4Very high34 Ų3435 Ų3518%0.17818%0.177CC..THydrogen-bonded Turntrans-94-6.5-177.4-55.5178000113.4S459 K460 L464 V524 Y526S459-L462 WeakPolarHBondContact OG-CB 3.46Å; S459-L462 VanDerWaalsContact OG-CG 3.31Å; S459-L462 WeakPolarHBondContact OG-CG 3.46Å; S459-L462 PolarHBondContact OG-N 3.19Å; K460-L462 VanDerWaalsContact C-N 3.32Å; K460-L462 PolarHBondContact O-N 2.87Å; L462-L464 HydrophobicContact CB-CB 3.86Å; L462-L464 PolarHBondContact O-N 2.87Å; L462-V524 HydrophobicContact CD1-CB 4.39Å; L462-V524 HydrophobicContact CD1-CG1 4.09Å; L462-Y526 HydrophobicContact CB-CD1 4.48Å; L462-Y526 WeakPolarHBondContact CD2-O 3.31Å
463S86.8Confident91Very high46 Ų4634.7 Ų34.732%0.32218%0.175SC..THydrogen-bonded Turntrans4741.2-168-64.90000112S459 K460 H478S459-S463 WeakPolarHBondContact O-CA 3.27Å; S459-S463 PolarHBondContact O-N 2.92Å; K460-S463 PolarHBondContact O-N 2.84Å; S463-H478 PolarHBondContact O-ND1 3.22Å
464L91Very high90.7Very high0 Ų031.7 Ų31.70%016%0.16CC..EExtended strand (participates in β ladder)trans-119131.6-173.1-175.474.5000109.3S459 L462 V466 L488 V524 Y526 P534S459-L464 PolarHBondContact N-O 2.85Å; S459-L464 PolarHBondContact O-N 3.08Å; S459-L464 VanDerWaalsContact O-N 3.16Å; L462-L464 HydrophobicContact CB-CB 3.86Å; L462-L464 PolarHBondContact O-N 2.87Å; L464-V466 HydrophobicContact CD2-CG2 4.25Å; L464-V466 HydrophobicContact CG-CG2 4.49Å; L464-L488 HydrophobicContact CD1-CD1 4.19Å; L464-V524 HydrophobicContact CD2-CG1 3.81Å; L464-Y526 HydrophobicContact CB-CD1 4.41Å; L464-Y526 HydrophobicContact CD1-CD1 4.22Å; L464-Y526 HydrophobicContact CD1-CE1 4.32Å; L464-P534 HydrophobicContact CD1-CB 4.15Å; L464-P534 HydrophobicContact CD1-CG 4.06Å; L464-P534 HydrophobicContact CD2-CB 3.62Å; L464-P534 HydrophobicContact CD2-CG 4.33Å
465I93.9Very high90.3Very high0 Ų031.1 Ų31.10%016%0.155CC..EExtended strand (participates in β ladder)trans-107.9122.1176.7-57.7147.9000107I424 M431 M456 I458 V467 S476 F477 I479 L485I424-I465 HydrophobicContact CG1-CD1 3.98Å; I424-I465 HydrophobicContact CG2-CD1 4.02Å; M431-I465 HydrophobicContact CE-CB 4.27Å; M431-I465 HydrophobicContact CE-CD1 3.83Å; M431-I465 HydrophobicContact CE-CG2 3.78Å; M456-I465 HydrophobicContact CG-CG2 3.46Å; M456-I465 VanDerWaalsContact CG-CG2 3.46Å; M456-I465 HydrophobicContact SD-CG2 3.38Å; M456-I465 WeakPolarHBondContact SD-CG2 3.42Å; I458-I465 HydrophobicContact CD1-CD1 4.47Å; I458-I465 HydrophobicContact CD1-CG1 3.69Å; I458-I465 HydrophobicContact CG1-CG1 3.82Å; I465-V467 HydrophobicContact CG2-CG2 3.96Å; I465-S476 CarbonylContact O-C 3.45Å; I465-S476 WeakPolarHBondContact O-CA 3.44Å; I465-F477 HydrophobicContact CB-CB 4.27Å; I465-F477 HydrophobicContact CD1-CB 4.42Å; I465-F477 PolarHBondContact N-O 2.75Å; I465-F477 PolarHBondContact O-N 3.2Å; I465-I479 HydrophobicContact CD1-CD1 3.89Å; I465-I479 HydrophobicContact CD1-CG1 3.85Å; I465-L485 HydrophobicContact CD1-CD2 4.25Å
466V94.2Very high89.9Confident0 Ų030.1 Ų30.10%015%0.149CC..EExtended strand (participates in β ladder)trans-101.9133.9172.8-178.50000107.8M456 S457 L464 I501 F503 L510M456-V466 WeakPolarHBondContact CA-O 3.4Å; S457-V466 PolarHBondContact N-O 2.71Å; S457-V466 PolarHBondContact O-N 2.67Å; L464-V466 HydrophobicContact CD2-CG2 4.25Å; L464-V466 HydrophobicContact CG-CG2 4.49Å; V466-I501 HydrophobicContact CB-CD1 4.32Å; V466-I501 HydrophobicContact CG1-CD1 4.08Å; V466-I501 WeakPolarHBondContact O-CD1 3.45Å; V466-F503 HydrophobicContact CB-CE2 4.15Å; V466-F503 HydrophobicContact CB-CZ 4.46Å; V466-F503 HydrophobicContact CG2-CE2 3.8Å; V466-F503 HydrophobicContact CG2-CZ 3.67Å; V466-L510 HydrophobicContact CB-CD2 4.27Å; V466-L510 HydrophobicContact CG1-CD2 3.83Å; V466-L510 HydrophobicContact CG2-CD2 4.3Å
467V94.7Very high89.6Confident0 Ų030 Ų300%015%0.149CC..EExtended strand (participates in β ladder)trans-127.6124.4-178.4-177.50000108.7M431 L451 T455 M456 I465 T475 F477M431-V467 HydrophobicContact CE-CG2 4.49Å; L451-V467 HydrophobicContact CD1-CG1 4.4Å; L451-V467 HydrophobicContact CD2-CG1 4.14Å; T455-V467 CarbonylContact O-C 3.6Å; T455-V467 VanDerWaalsContact O-CA 3.32Å; T455-V467 WeakPolarHBondContact O-CA 3.49Å; M456-V467 HydrophobicContact CB-CG2 4.32Å; M456-V467 HydrophobicContact CG-CG2 3.97Å; M456-V467 HydrophobicContact SD-CG2 4.11Å; I465-V467 HydrophobicContact CG2-CG2 3.96Å; V467-T475 HydrophobicContact CB-CG2 4.13Å; V467-T475 PolarHBondContact N-O 3.11Å; V467-T475 PolarHBondContact O-N 2.94Å; V467-T475 VanDerWaalsContact O-O 3.07Å; V467-F477 HydrophobicContact CB-CD2 4.37Å; V467-F477 HydrophobicContact CB-CE2 4.07Å; V467-F477 HydrophobicContact CG2-CD2 3.71Å; V467-F477 HydrophobicContact CG2-CE2 3.76Å
468G93.5Very high89.2Confident0 Ų031.5 Ų31.50%016%0.155CC..EExtended strand (participates in β ladder)trans-85.2120.1162.600000108.9S454 T455S454-G468 CarbonylContact C-O 3.51Å; S454-G468 WeakPolarHBondContact CA-O 3.49Å; S454-G468 WeakPolarHBondContact CB-O 3.42Å; T455-G468 PolarHBondContact N-O 3.13Å; T455-G468 PolarHBondContact O-N 2.97Å
469S92.5Very high88.9Confident0 Ų031.6 Ų31.60%016%0.156CC..EExtended strand (participates in β ladder)trans-124.7137.7-176.7164.80000111L451 N471 L472 G473 T497L451-S469 WeakPolarHBondContact CA-OG 3.24Å; L451-S469 PolarHBondContact O-OG 3.28Å; S469-N471 PolarHBondContact O-N 2.8Å; S469-N471 PolarHBondContact OG-N 2.8Å; S469-L472 PolarHBondContact OG-N 2.87Å; S469-G473 PolarHBondContact N-O 2.83Å; S469-G473 WeakPolarHBondContact O-CA 3.37Å; S469-G473 PolarHBondContact O-N 3.2Å; S469-T497 WeakPolarHBondContact O-CG2 3.27Å; S469-T497 PolarHBondContact O-OG1 2.84Å
470Q89Confident88.5Confident112 Ų11233.3 Ų33.352%0.52317%0.168SC..THydrogen-bonded Turntrans-58.8-36.5174.7-175.1177.87.300112.5L451 I453 T497L451-Q470 PolarHBondContact O-N 3.39Å; I453-Q470 HydrophobicContact CB-CB 4.3Å; I453-Q470 PolarHBondContact O-N 2.64Å; Q470-T497 VanDerWaalsContact CA-OG1 3.26Å; Q470-T497 WeakPolarHBondContact CA-OG1 3.19Å
471N88.2Confident88.2Confident91 Ų9133 Ų3349%0.48718%0.181SC..THydrogen-bonded Turntrans-93.9-22.3-173.9-64.5-18.6000113.1P450 S469P450-N471 WeakPolarHBondContact O-CB 3.22Å; P450-N471 PolarHBondContact O-ND2 2.82Å; S469-N471 PolarHBondContact O-N 2.8Å; S469-N471 PolarHBondContact OG-N 2.8Å
472L86.8Confident88.1Confident48 Ų4832.7 Ų32.725%0.25119%0.186SC..THydrogen-bonded Turntrans-123.44.3-170.7-54.8177.4000114.2V449 L451 S469 T475V449-L472 HydrophobicContact CG1-CD1 3.36Å; L451-L472 HydrophobicContact CD2-CD1 4.02Å; S469-L472 PolarHBondContact OG-N 2.87Å; L472-T475 HydrophobicContact CB-CG2 4.37Å; L472-T475 HydrophobicContact CD1-CG2 4.46Å
473G84.8Confident88.2Confident4 Ų433.6 Ų33.64%0.04119%0.189CC..EExtended strand (participates in β ladder)trans60.8-144.5-173.500000112.1S469 T475S469-G473 PolarHBondContact N-O 2.83Å; S469-G473 WeakPolarHBondContact O-CA 3.37Å; S469-G473 PolarHBondContact O-N 3.2Å; G473-T475 PolarHBondContact O-N 2.96Å
474N84.2Confident88.4Confident15 Ų1537.5 Ų37.58%0.0820%0.201CC..EExtended strand (participates in β ladder)trans-75.1111.9168.8-69.889.5000110.4L490 S494 V496N474-L490 HydrophobicContact CB-CD2 3.93Å; N474-S494 PolarHBondContact N-O 3.16Å; N474-S494 PolarHBondContact OD1-O 2.83Å; N474-V496 PolarHBondContact OD1-O 2.97Å
475T86.9Confident88.5Confident4 Ų438 Ų383%0.02520%0.203CC..EExtended strand (participates in β ladder)trans-123.4165.6173.1-162.40000110.1V467 L472 G473 F477 R487V467-T475 HydrophobicContact CB-CG2 4.13Å; V467-T475 PolarHBondContact N-O 3.11Å; V467-T475 PolarHBondContact O-N 2.94Å; V467-T475 VanDerWaalsContact O-O 3.07Å; L472-T475 HydrophobicContact CB-CG2 4.37Å; L472-T475 HydrophobicContact CD1-CG2 4.46Å; G473-T475 PolarHBondContact O-N 2.96Å; T475-F477 HydrophobicContact CG2-CD2 4.44Å; T475-F477 HydrophobicContact CG2-CE2 3.6Å; T475-F477 HydrophobicContact CG2-CZ 4.14Å; T475-R487 PolarHBondContact OG1-NE 2.96Å
476S86.9Confident88.4Confident0 Ų043 Ų430%023%0.225CC..EExtended strand (participates in β ladder)trans-135.2156.5-179.964.40000110.9I465 L488 P534I465-S476 CarbonylContact O-C 3.45Å; I465-S476 WeakPolarHBondContact O-CA 3.44Å; S476-L488 PolarHBondContact N-O 3.17Å; S476-L488 PolarHBondContact O-N 3.3Å; S476-L488 WeakPolarHBondContact OG-CB 3.42Å; S476-L488 PolarHBondContact OG-O 2.73Å; S476-P534 WeakPolarHBondContact OG-CG 3.32Å
477F87.5Confident88.2Confident0 Ų048.6 Ų48.60%025%0.246CC..EExtended strand (participates in β ladder)trans-136.3147.5178.3-60.7-98000108.8M431 L447 V449 L451 I465 V467 T475 K486 R487M431-F477 HydrophobicContact CE-CB 3.73Å; M431-F477 HydrophobicContact CE-CD1 4.34Å; M431-F477 HydrophobicContact CE-CD2 3.79Å; M431-F477 HydrophobicContact CE-CE2 4.44Å; M431-F477 HydrophobicContact CE-CG 3.72Å; M431-F477 HydrophobicContact SD-CB 3.79Å; M431-F477 HydrophobicContact SD-CD1 3.25Å; M431-F477 WeakPolarHBondContact SD-CD1 3.46Å; M431-F477 HydrophobicContact SD-CD2 3.33Å; M431-F477 WeakPolarHBondContact SD-CD2 3.28Å; M431-F477 HydrophobicContact SD-CE1 3.48Å; M431-F477 WeakPolarHBondContact SD-CE1 3.42Å; M431-F477 HydrophobicContact SD-CE2 3.54Å; M431-F477 VanDerWaalsContact SD-CE2 3.54Å; M431-F477 HydrophobicContact SD-CG 3.17Å; M431-F477 WeakPolarHBondContact SD-CG 3.47Å; M431-F477 HydrophobicContact SD-CZ 3.62Å; L447-F477 HydrophobicContact CD1-CD1 4.12Å; L447-F477 HydrophobicContact CD1-CE1 4.15Å; V449-F477 HydrophobicContact CG1-CZ 4.26Å; V449-F477 HydrophobicContact CG2-CE1 4.49Å; L451-F477 HydrophobicContact CD2-CE2 4.37Å; L451-F477 HydrophobicContact CD2-CZ 4.22Å; I465-F477 HydrophobicContact CB-CB 4.27Å; I465-F477 HydrophobicContact CD1-CB 4.42Å; I465-F477 PolarHBondContact N-O 2.75Å; I465-F477 PolarHBondContact O-N 3.2Å; V467-F477 HydrophobicContact CB-CD2 4.37Å; V467-F477 HydrophobicContact CB-CE2 4.07Å; V467-F477 HydrophobicContact CG2-CD2 3.71Å; V467-F477 HydrophobicContact CG2-CE2 3.76Å; T475-F477 HydrophobicContact CG2-CD2 4.44Å; T475-F477 HydrophobicContact CG2-CE2 3.6Å; T475-F477 HydrophobicContact CG2-CZ 4.14Å; F477-K486 CarbonylContact C-O 3.55Å; F477-K486 VanDerWaalsContact CA-O 3.27Å; F477-K486 WeakPolarHBondContact CA-O 3.07Å; F477-R487 HydrophobicContact CD1-CB 3.82Å; F477-R487 HydrophobicContact CD1-CG 4.16Å; F477-R487 HydrophobicContact CE1-CB 3.7Å; F477-R487 HydrophobicContact CE1-CG 3.78Å; F477-R487 HydrophobicContact CZ-CG 4.21Å
478H89Confident87.9Confident35 Ų3549 Ų4916%0.16225%0.248CC..EExtended strand (participates in β ladder)trans-124.3138.9177176.865.6000109.3S463 K486 L488 Y526S463-H478 PolarHBondContact O-ND1 3.22Å; H478-K486 PolarHBondContact N-O 2.68Å; H478-K486 PolarHBondContact O-N 3.39Å; H478-L488 HydrophobicContact CB-CD1 3.52Å; H478-L488 HydrophobicContact CB-CG 4.2Å; H478-Y526 AromaticContact ND1-CE1 3.78Å
479I86.6Confident87.5Confident14 Ų1452.4 Ų52.47%0.07227%0.272CS..EExtended strand (participates in β ladder)trans-90.9109.3171.2-60.8164.5000107.2M416 L422 I424 L433 I465 L485M416-I479 HydrophobicContact CE-CD1 3.97Å; M416-I479 HydrophobicContact SD-CD1 4.29Å; L422-I479 HydrophobicContact CD1-CD1 4.37Å; L422-I479 HydrophobicContact CD1-CG2 4.36Å; I424-I479 HydrophobicContact CD1-CD1 3.94Å; I424-I479 HydrophobicContact CG1-CD1 3.92Å; L433-I479 HydrophobicContact CD1-CD1 4.11Å; L433-I479 HydrophobicContact CD2-CG2 4.21Å; I465-I479 HydrophobicContact CD1-CD1 3.89Å; I465-I479 HydrophobicContact CD1-CG1 3.85Å; I479-L485 HydrophobicContact CG1-CD2 3.98Å
480S84.4Confident87.1Confident36 Ų3653.3 Ų53.325%0.25228%0.276SS..  trans-62.6161.7175.161.30000111.8N482 Q483 K484S480-N482 PolarHBondContact O-N 2.99Å; S480-Q483 WeakPolarHBondContact O-CA 3.28Å; S480-Q483 PolarHBondContact O-N 2.61Å; S480-K484 PolarHBondContact N-O 2.88Å; S480-K484 WeakPolarHBondContact OG-CB 3.38Å; S480-K484 PolarHBondContact OG-N 2.97Å; S480-K484 VanDerWaalsContact OG-N 3.1Å; S480-K484 PolarHBondContact OG-O 2.98Å
481S81.1Confident86.8Confident116 Ų11650.5 Ų50.581%0.81127%0.267SS*.THydrogen-bonded Turntrans-55-24.5174.759.60000114Q483S481-Q483 VanDerWaalsContact C-N 3.25Å; S481-Q483 PolarHBondContact O-N 2.88Å
482N84.1Confident86.5Confident131 Ų13151.8 Ų51.870%0.70127%0.274SS*.THydrogen-bonded Turntrans-89.313.6177.8-63.8-2.7000112.6S480 K484S480-N482 PolarHBondContact O-N 2.99Å; N482-K484 PolarHBondContact O-N 3Å
483Q87Confident86.1Confident53 Ų5350.9 Ų50.925%0.24828%0.276CS..SBendtrans56.137.1-179.1-50.3176.71.400113.3L433 L444 S480 S481L433-Q483 HydrophobicContact CD2-CB 4.45Å; L433-Q483 WeakPolarHBondContact CD2-O 3.46Å; L444-Q483 HydrophobicContact CD1-CB 3.94Å; S480-Q483 WeakPolarHBondContact O-CA 3.28Å; S480-Q483 PolarHBondContact O-N 2.61Å; S481-Q483 VanDerWaalsContact C-N 3.25Å; S481-Q483 PolarHBondContact O-N 2.88Å
484K90.9Very high85.8Confident129 Ų12953 Ų5356%0.56129%0.291SS*.  trans-104.9142.6167.9-67.1-167.2173-166.60110.8D445 S480 N482D445-K484 VanDerWaalsContact OD2-CA 3.3Å; D445-K484 WeakPolarHBondContact OD2-CA 3.3Å; D445-K484 WeakPolarHBondContact OD2-CB 3.25Å; S480-K484 PolarHBondContact N-O 2.88Å; S480-K484 WeakPolarHBondContact OG-CB 3.38Å; S480-K484 PolarHBondContact OG-N 2.97Å; S480-K484 VanDerWaalsContact OG-N 3.1Å; S480-K484 PolarHBondContact OG-O 2.98Å; N482-K484 PolarHBondContact O-N 3Å
485L92.4Very high85.6Confident9 Ų959.8 Ų59.85%0.04733%0.326CS..EExtended strand (participates in β ladder)trans-76.7131.1171.4-70.7169.1000109.1M431 L433 D445 L447 I465 I479M431-L485 HydrophobicContact CB-CD1 4.27Å; M431-L485 HydrophobicContact CE-CD2 4.11Å; M431-L485 HydrophobicContact CG-CD1 3.87Å; M431-L485 HydrophobicContact SD-CD1 4.44Å; M431-L485 HydrophobicContact SD-CD2 4.41Å; L433-L485 HydrophobicContact CB-CD1 3.73Å; L433-L485 HydrophobicContact CB-CD2 4.37Å; L433-L485 HydrophobicContact CB-CG 3.85Å; L433-L485 HydrophobicContact CD2-CG 4.23Å; D445-L485 PolarHBondContact OD2-N 2.67Å; L447-L485 HydrophobicContact CD1-CB 3.51Å; L447-L485 HydrophobicContact CG-CB 3.83Å; L447-L485 HydrophobicContact CG-CD1 4.49Å; I465-L485 HydrophobicContact CD1-CD2 4.25Å; I479-L485 HydrophobicContact CG1-CD2 3.98Å
486K91.4Very high85.6Confident105 Ų10562.8 Ų62.846%0.45735%0.345SS..EExtended strand (participates in β ladder)trans-122.9124.4169.5-176.9-177.6175.4-169.70108.3F477 H478 L488F477-K486 CarbonylContact C-O 3.55Å; F477-K486 VanDerWaalsContact CA-O 3.27Å; F477-K486 WeakPolarHBondContact CA-O 3.07Å; H478-K486 PolarHBondContact N-O 2.68Å; H478-K486 PolarHBondContact O-N 3.39Å; K486-L488 HydrophobicContact CD-CD2 3.93Å; K486-L488 HydrophobicContact CG-CD2 4.09Å
487R90.6Very high85.6Confident119 Ų11964.3 Ų64.345%0.44935%0.354SS..EExtended strand (participates in β ladder)trans-71.4134.5169.7-174178.7175.1-157-6.3109.9T475 F477T475-R487 PolarHBondContact OG1-NE 2.96Å; F477-R487 HydrophobicContact CD1-CB 3.82Å; F477-R487 HydrophobicContact CD1-CG 4.16Å; F477-R487 HydrophobicContact CE1-CB 3.7Å; F477-R487 HydrophobicContact CE1-CG 3.78Å; F477-R487 HydrophobicContact CZ-CG 4.21Å
488L88.3Confident85.9Confident9 Ų964.5 Ų64.55%0.04736%0.355CS..EExtended strand (participates in β ladder)trans-124137.8176.8-58.5179.4000109.7L464 S476 H478 K486 Y526 P534L464-L488 HydrophobicContact CD1-CD1 4.19Å; S476-L488 PolarHBondContact N-O 3.17Å; S476-L488 PolarHBondContact O-N 3.3Å; S476-L488 WeakPolarHBondContact OG-CB 3.42Å; S476-L488 PolarHBondContact OG-O 2.73Å; H478-L488 HydrophobicContact CB-CD1 3.52Å; H478-L488 HydrophobicContact CB-CG 4.2Å; K486-L488 HydrophobicContact CD-CD2 3.93Å; K486-L488 HydrophobicContact CG-CD2 4.09Å; L488-Y526 HydrophobicContact CD1-CE2 3.9Å; L488-Y526 WeakPolarHBondContact CD1-OH 3.41Å; L488-P534 HydrophobicContact CB-CG 4.32Å; L488-P534 HydrophobicContact CD1-CG 4.48Å
489S85.2Confident86.1Confident70 Ų7064.9 Ų64.949%0.4936%0.357SS..  trans-70.8149.5166.945.60000110.1L533 P534S489-L533 WeakPolarHBondContact OG-CD1 3.36Å; S489-L533 VanDerWaalsContact OG-CD2 3.27Å; S489-L533 WeakPolarHBondContact OG-CD2 3.37Å; S489-P534 WeakPolarHBondContact O-CD 3.21Å
490L84.8Confident86.6Confident19 Ų1965 Ų6510%0.09936%0.359CS..  trans-107.4119.5-179.3-169.165.5000109.1N474 N492 G493 P534 L536N474-L490 HydrophobicContact CB-CD2 3.93Å; L490-N492 PolarHBondContact O-N 3.28Å; L490-G493 PolarHBondContact O-N 3.3Å; L490-G493 VanDerWaalsContact O-N 3.08Å; L490-P534 HydrophobicContact CD1-CB 3.72Å; L490-P534 HydrophobicContact CD1-CG 3.77Å; L490-P534 WeakPolarHBondContact CD1-O 3.12Å; L490-L536 HydrophobicContact CD1-CD2 4.12Å; L490-L536 HydrophobicContact CD1-CG 3.92Å; L490-L536 HydrophobicContact CD2-CD1 3.37Å; L490-L536 HydrophobicContact CD2-CD2 4.12Å; L490-L536 HydrophobicContact CD2-CG 3.55Å; L490-L536 HydrophobicContact CG-CD1 4.06Å; L490-L536 HydrophobicContact CG-CD2 4.42Å; L490-L536 HydrophobicContact CG-CG 3.74Å
491V82.4Confident87.1Confident54 Ų5463.6 Ų63.633%0.32735%0.348SS..BIsolated β-bridgetrans-70.3130175.8-177.50000108.3G493 L533 P534 T535 L536V491-G493 PolarHBondContact O-N 3.12Å; V491-L533 HydrophobicContact CG2-CB 3.66Å; V491-L533 HydrophobicContact CG2-CD1 4.08Å; V491-P534 PolarHBondContact N-O 3.17Å; V491-T535 HydrophobicContact CB-CG2 4.02Å; V491-T535 HydrophobicContact CG1-CG2 4.04Å; V491-L536 PolarHBondContact O-N 3.05Å
492N82.2Confident87.8Confident117 Ų11759.9 Ų59.963%0.62632%0.319SS*.THydrogen-bonded Turntrans58.425.3-168.8-48.8-40000114L490 L536L490-N492 PolarHBondContact O-N 3.28Å; N492-L536 WeakPolarHBondContact CB-O 3.32Å; N492-L536 PolarHBondContact ND2-O 3.42Å
493G77.3Confident88.4Confident29 Ų2954.1 Ų54.130%0.29929%0.288SS..  trans-60.4143.6164.500000110.6L490 V491L490-G493 PolarHBondContact O-N 3.3Å; L490-G493 VanDerWaalsContact O-N 3.08Å; V491-G493 PolarHBondContact O-N 3.12Å
494S78Confident88.8Confident50 Ų5051.7 Ų51.735%0.3528%0.277SS..  trans-87147.2170.8-169.20000110.3N474 V496N474-S494 PolarHBondContact N-O 3.16Å; N474-S494 PolarHBondContact OD1-O 2.83Å; S494-V496 PolarHBondContact O-N 3.28Å; S494-V496 WeakPolarHBondContact OG-CB 3.43Å; S494-V496 WeakPolarHBondContact OG-CG2 3.21Å; S494-V496 PolarHBondContact OG-N 2.83Å; S494-V496 VanDerWaalsContact OG-N 3.13Å
495D80.5Confident88.9Confident156 Ų15649.1 Ų49.183%0.83427%0.273SS*.SBendtrans-75-11.3166.6-65-34.6000111.8T497D495-T497 PolarHBondContact O-N 2.78Å
496V85.9Confident88.9Confident67 Ų6752.3 Ų52.341%0.40629%0.29SS..SBendtrans-74.5122.1176-179.50000109.3N474 S494 P498 N514 P515N474-V496 PolarHBondContact OD1-O 2.97Å; S494-V496 PolarHBondContact O-N 3.28Å; S494-V496 WeakPolarHBondContact OG-CB 3.43Å; S494-V496 WeakPolarHBondContact OG-CG2 3.21Å; S494-V496 PolarHBondContact OG-N 2.83Å; S494-V496 VanDerWaalsContact OG-N 3.13Å; V496-P498 WeakPolarHBondContact O-CD 3.26Å; V496-N514 HydrophobicContact CG1-CB 4.43Å; V496-P515 HydrophobicContact CG1-CG 3.98Å
497T89Confident88.8Confident33 Ų3348.4 Ų48.420%0.20228%0.275CS..  trans-70.5113.2173.8-52.40000110.3S469 Q470 D495 P515S469-T497 WeakPolarHBondContact O-CG2 3.27Å; S469-T497 PolarHBondContact O-OG1 2.84Å; Q470-T497 VanDerWaalsContact CA-OG1 3.26Å; Q470-T497 WeakPolarHBondContact CA-OG1 3.19Å; D495-T497 PolarHBondContact O-N 2.78Å; T497-P515 VanDerWaalsContact O-CD 3.29Å; T497-P515 WeakPolarHBondContact O-CD 3.49Å; T497-P515 VanDerWaalsContact O-CG 3.25Å; T497-P515 WeakPolarHBondContact O-CG 3.35Å
498P92.1Very high88.7Confident3 Ų347.6 Ų47.62%0.01928%0.276CS..  trans-68.6145.6174.231.1-35.6000110.2T455 V496 I501 C512 A513T455-P498 HydrophobicContact CG2-CG 4.37Å; T455-P498 WeakPolarHBondContact CG2-O 3.47Å; V496-P498 WeakPolarHBondContact O-CD 3.26Å; P498-I501 HydrophobicContact CB-CG2 3.63Å; P498-I501 HydrophobicContact CG-CG2 3.43Å; P498-I501 VanDerWaalsContact CG-CG2 3.43Å; P498-C512 HydrophobicContact CB-CB 4.3Å; P498-A513 CarbonylContact C-O 3.59Å; P498-A513 VanDerWaalsContact CA-O 3.28Å; P498-A513 WeakPolarHBondContact CA-O 3.46Å; P498-A513 WeakPolarHBondContact CB-O 3.35Å
499E94.4Very high89Confident44 Ų4448.3 Ų48.321%0.20628%0.281CS..SBendtrans-74.2-42.7179.1-64.8-70.3-160.200111.5A513 P515 R550 I551E499-A513 PolarHBondContact N-O 2.86Å; E499-P515 HydrophobicContact CG-CG 4.42Å; E499-R550 HydrophobicContact CG-CG 4.06Å; E499-R550 IonicContact OE1-CZ 3.17Å; E499-R550 IonicContact OE1-NE 3.51Å; E499-R550 PolarHBondContact OE1-NE 2.79Å; E499-R550 IonicContact OE2-CZ 3.41Å; E499-R550 IonicContact OE2-NE 3.93Å; E499-R550 PolarHBondContact OE2-NE 2.94Å; E499-R550 IonicContact OE2-NH2 3.81Å; E499-R550 PolarHBondContact OE2-NH2 3Å; E499-I551 WeakPolarHBondContact CB-O 3.2Å
500V95.7Very high89.4Confident17 Ų1745 Ų4510%0.10326%0.257CS..EExtended strand (participates in β ladder)trans-144.5145.6173.5-690000110.3A513 I551 T552 I554V500-A513 HydrophobicContact CG2-CB 3.62Å; V500-A513 PolarHBondContact O-N 2.89Å; V500-I551 HydrophobicContact CG2-CG2 3.76Å; V500-T552 WeakPolarHBondContact CG1-O 3.36Å; V500-I554 HydrophobicContact CB-CG2 3.88Å; V500-I554 HydrophobicContact CG2-CB 3.91Å; V500-I554 HydrophobicContact CG2-CG2 3.79Å
501I95.8Very high89.9Confident6 Ų644.1 Ų44.13%0.03125%0.253CS..EExtended strand (participates in β ladder)trans-133.3147.417664.8-177.8000110.2T455 V466 P498 L510 A511 C512T455-I501 HydrophobicContact CG2-CB 4.43Å; T455-I501 HydrophobicContact CG2-CD1 4.21Å; T455-I501 HydrophobicContact CG2-CG1 3.89Å; T455-I501 HydrophobicContact CG2-CG2 4.04Å; V466-I501 HydrophobicContact CB-CD1 4.32Å; V466-I501 HydrophobicContact CG1-CD1 4.08Å; V466-I501 WeakPolarHBondContact O-CD1 3.45Å; P498-I501 HydrophobicContact CB-CG2 3.63Å; P498-I501 HydrophobicContact CG-CG2 3.43Å; P498-I501 VanDerWaalsContact CG-CG2 3.43Å; I501-L510 HydrophobicContact CB-CD1 4.32Å; I501-A511 CarbonylContact C-O 3.6Å; I501-A511 WeakPolarHBondContact CA-O 3.42Å; I501-C512 HydrophobicContact CG2-CB 4.21Å
502D96.3Very high90.5Very high37 Ų3741.6 Ų41.620%0.19824%0.237CC..EExtended strand (participates in β ladder)trans-155.7133.4173.7-161.531.8000113S457 A511 I554 W556S457-D502 PolarHBondContact OG-OD1 2.97Å; D502-A511 PolarHBondContact N-O 3.29Å; D502-A511 PolarHBondContact O-N 3.44Å; D502-I554 HydrophobicContact CB-CG2 3.71Å; D502-W556 PolarHBondContact O-NE1 3.42Å
503F96.3Very high91.2Very high10 Ų1036 Ų364%0.04421%0.208CC..EExtended strand (participates in β ladder)trans-75.7142.9172-83.4-78.1000110.7S457 V466 T509 L510 V524 W556S457-F503 PolarHBondContact OG-N 3.2Å; V466-F503 HydrophobicContact CB-CE2 4.15Å; V466-F503 HydrophobicContact CB-CZ 4.46Å; V466-F503 HydrophobicContact CG2-CE2 3.8Å; V466-F503 HydrophobicContact CG2-CZ 3.67Å; F503-T509 CarbonylContact C-O 3.57Å; F503-T509 WeakPolarHBondContact CA-O 3.39Å; F503-L510 HydrophobicContact CD1-CB 4.08Å; F503-L510 HydrophobicContact CD1-CD1 4.13Å; F503-L510 HydrophobicContact CD2-CD1 3.8Å; F503-L510 HydrophobicContact CE1-CB 3.9Å; F503-L510 HydrophobicContact CE1-CD1 4.16Å; F503-L510 HydrophobicContact CE2-CD1 3.82Å; F503-L510 HydrophobicContact CG-CD1 3.96Å; F503-L510 HydrophobicContact CZ-CB 4.37Å; F503-L510 HydrophobicContact CZ-CD1 4Å; F503-V524 HydrophobicContact CE1-CB 4.03Å; F503-V524 HydrophobicContact CE1-CG1 4.5Å; F503-V524 HydrophobicContact CE1-CG2 3.57Å; F503-V524 HydrophobicContact CZ-CG2 4.04Å; F503-W556 VanDerWaalsContact O-CD1 3.22Å
504S95.4Very high91.9Very high3 Ų335.2 Ų35.22%0.02120%0.197CC..  trans-64154.8169.659.60000110.6N506 D507 E508 T509S504-N506 WeakPolarHBondContact CB-OD1 3.22Å; S504-N506 PolarHBondContact O-N 3.48Å; S504-N506 PolarHBondContact OG-OD1 2.73Å; S504-D507 PolarHBondContact O-N 2.97Å; S504-E508 PolarHBondContact OG-N 3.29Å; S504-T509 WeakPolarHBondContact CB-O 3.25Å; S504-T509 PolarHBondContact N-O 3.15Å; S504-T509 PolarHBondContact OG-N 3.13Å; S504-T509 PolarHBondContact OG-O 3.44Å
505P93.7Very high92.6Very high75 Ų7535.6 Ų35.649%0.48720%0.198SC..THydrogen-bonded Turntrans-59.2-23.7-175.2-27.335.6000115.1D507 W556 S557P505-D507 VanDerWaalsContact C-N 3.34Å; P505-W556 HydrophobicContact CG-CB 4.22Å; P505-S557 WeakPolarHBondContact CG-O 3.49Å
506N91.2Very high93.2Very high75 Ų7532.4 Ų32.440%0.40118%0.181SC..THydrogen-bonded Turntrans-88.44.3176.666.1-9000113.8S504 E508S504-N506 WeakPolarHBondContact CB-OD1 3.22Å; S504-N506 PolarHBondContact O-N 3.48Å; S504-N506 PolarHBondContact OG-OD1 2.73Å; N506-E508 HydrophobicContact CB-CG 4.44Å; N506-E508 PolarHBondContact ND2-OE2 2.87Å; N506-E508 PolarHBondContact O-N 3.32Å; N506-E508 PolarHBondContact OD1-N 3.3Å
507D90.7Very high93.6Very high24 Ų2431.6 Ų31.613%0.12817%0.173CC..SBendtrans61.618-178.9-70.9-32000115S459 K460 K461 S504 P505S459-D507 WeakPolarHBondContact CA-OD1 3.26Å; S459-D507 WeakPolarHBondContact OG-CB 3.33Å; K460-D507 PolarHBondContact N-OD2 3.23Å; K461-D507 HydrophobicContact CB-CB 3.71Å; K461-D507 VanDerWaalsContact CB-OD2 3.31Å; K461-D507 WeakPolarHBondContact CB-OD2 3.49Å; K461-D507 HydrophobicContact CD-CB 4.32Å; K461-D507 PolarHBondContact N-OD2 2.85Å; S504-D507 PolarHBondContact O-N 2.97Å; P505-D507 VanDerWaalsContact C-N 3.34Å
508E88.4Confident93.9Very high102 Ų10230.2 Ų30.248%0.47716%0.164SC..SBendtrans-97.7-32.4-174.8-67.4179.216900113.8K461 S504 N506 S523 V524K461-E508 IonicContact NZ-OE1 3.14Å; S504-E508 PolarHBondContact OG-N 3.29Å; N506-E508 HydrophobicContact CB-CG 4.44Å; N506-E508 PolarHBondContact ND2-OE2 2.87Å; N506-E508 PolarHBondContact O-N 3.32Å; N506-E508 PolarHBondContact OD1-N 3.3Å; E508-S523 WeakPolarHBondContact O-CA 3.33Å; E508-V524 PolarHBondContact O-N 3.12Å
509T93.2Very high94.1Very high24 Ų2430.2 Ų30.215%0.14716%0.164CC..EExtended strand (participates in β ladder)trans-121.7127.7-174.9-52.60000110.2F503 S504 L521 F522 A539 W556F503-T509 CarbonylContact C-O 3.57Å; F503-T509 WeakPolarHBondContact CA-O 3.39Å; S504-T509 WeakPolarHBondContact CB-O 3.25Å; S504-T509 PolarHBondContact N-O 3.15Å; S504-T509 PolarHBondContact OG-N 3.13Å; S504-T509 PolarHBondContact OG-O 3.44Å; T509-L521 HydrophobicContact CG2-CB 3.98Å; T509-L521 HydrophobicContact CG2-CD1 4.49Å; T509-L521 HydrophobicContact CG2-CD2 4.43Å; T509-F522 CarbonylContact C-O 3.41Å; T509-F522 WeakPolarHBondContact CA-O 3.42Å; T509-A539 HydrophobicContact CG2-CB 4.3Å; T509-W556 HydrophobicContact CG2-CH2 3.92Å; T509-W556 HydrophobicContact CG2-CZ2 3.93Å
510L94.6Very high94Very high0 Ų031.2 Ų31.20%017%0.171CC..EExtended strand (participates in β ladder)trans-99.6122.2170.6179.370000108.8V466 I501 F503 L521 F522 V524 L536V466-L510 HydrophobicContact CB-CD2 4.27Å; V466-L510 HydrophobicContact CG1-CD2 3.83Å; V466-L510 HydrophobicContact CG2-CD2 4.3Å; I501-L510 HydrophobicContact CB-CD1 4.32Å; F503-L510 HydrophobicContact CD1-CB 4.08Å; F503-L510 HydrophobicContact CD1-CD1 4.13Å; F503-L510 HydrophobicContact CD2-CD1 3.8Å; F503-L510 HydrophobicContact CE1-CB 3.9Å; F503-L510 HydrophobicContact CE1-CD1 4.16Å; F503-L510 HydrophobicContact CE2-CD1 3.82Å; F503-L510 HydrophobicContact CG-CD1 3.96Å; F503-L510 HydrophobicContact CZ-CB 4.37Å; F503-L510 HydrophobicContact CZ-CD1 4Å; L510-L521 CarbonylContact O-C 3.49Å; L510-L521 WeakPolarHBondContact O-CA 3.18Å; L510-F522 PolarHBondContact N-O 3.14Å; L510-F522 PolarHBondContact O-N 2.98Å; L510-V524 HydrophobicContact CB-CG2 3.72Å; L510-V524 HydrophobicContact CD2-CG2 4.36Å; L510-L536 HydrophobicContact CD2-CD2 4.22Å
511A95.8Very high94Very high0 Ų030.6 Ų30.60%017%0.167CC..EExtended strand (participates in β ladder)trans-90.3135.3167.600000110.4I501 D502 L521 I554 W556 L563I501-A511 CarbonylContact C-O 3.6Å; I501-A511 WeakPolarHBondContact CA-O 3.42Å; D502-A511 PolarHBondContact N-O 3.29Å; D502-A511 PolarHBondContact O-N 3.44Å; A511-L521 HydrophobicContact CB-CD2 3.59Å; A511-I554 HydrophobicContact CB-CD1 3.53Å; A511-W556 HydrophobicContact CB-CZ2 3.68Å; A511-L563 HydrophobicContact CB-CD1 4.15Å; A511-L563 HydrophobicContact CB-CD2 3.87Å
512C94.8Very high93.9Very high1 Ų131.9 Ų31.91%0.00717%0.172CC..EExtended strand (participates in β ladder)trans-129117.6176.9-65.70000109.6P498 I501 I519 N520 F522P498-C512 HydrophobicContact CB-CB 4.3Å; I501-C512 HydrophobicContact CG2-CB 4.21Å; C512-I519 WeakPolarHBondContact O-CA 3.21Å; C512-N520 PolarHBondContact N-O 3.04Å; C512-N520 PolarHBondContact O-N 2.77Å; C512-F522 HydrophobicContact CB-CD2 4.38Å; C512-F522 HydrophobicContact CB-CE2 3.97Å
513A95.4Very high93.7Very high0 Ų031.9 Ų31.90%018%0.175CC..EExtended strand (participates in β ladder)trans-92.5126.617100000109.9P498 E499 V500 S518 I519 I551P498-A513 CarbonylContact C-O 3.59Å; P498-A513 VanDerWaalsContact CA-O 3.28Å; P498-A513 WeakPolarHBondContact CA-O 3.46Å; P498-A513 WeakPolarHBondContact CB-O 3.35Å; E499-A513 PolarHBondContact N-O 2.86Å; V500-A513 HydrophobicContact CG2-CB 3.62Å; V500-A513 PolarHBondContact O-N 2.89Å; A513-S518 CarbonylContact C-O 3.5Å; A513-S518 WeakPolarHBondContact CA-O 3.37Å; A513-I519 HydrophobicContact CB-CG1 4.39Å; A513-I551 HydrophobicContact CB-CB 3.93Å; A513-I551 HydrophobicContact CB-CD1 3.8Å; A513-I551 HydrophobicContact CB-CG1 4.45Å; A513-I551 HydrophobicContact CB-CG2 3.8Å
514N93Very high93.4Very high13 Ų1332 Ų327%0.0718%0.176CC..  trans-100.3165.9-173.4-62.9-39.5000112.3V496 D516 H517 S518 N520V496-N514 HydrophobicContact CG1-CB 4.43Å; N514-D516 WeakPolarHBondContact CB-OD1 3.5Å; N514-D516 PolarHBondContact O-N 3.31Å; N514-H517 WeakPolarHBondContact O-CA 3.45Å; N514-H517 PolarHBondContact O-N 3.48Å; N514-S518 PolarHBondContact N-O 2.96Å; N514-S518 PolarHBondContact ND2-OG 2.75Å; N514-N520 PolarHBondContact ND2-ND2 3.25Å
515P92.8Very high93Very high58 Ų5835.9 Ų35.938%0.37720%0.2SC..THydrogen-bonded Turntrans-60.5-26.2177.3-2636.8000114.3V496 T497 E499 H517V496-P515 HydrophobicContact CG1-CG 3.98Å; T497-P515 VanDerWaalsContact O-CD 3.29Å; T497-P515 WeakPolarHBondContact O-CD 3.49Å; T497-P515 VanDerWaalsContact O-CG 3.25Å; T497-P515 WeakPolarHBondContact O-CG 3.35Å; E499-P515 HydrophobicContact CG-CG 4.42Å; P515-H517 PolarHBondContact O-CE1 2.6Å; P515-H517 PolarHBondContact O-N 3.24Å; P515-H517 PolarHBondContact O-ND1 2.86Å
516D93.7Very high92.6Very high89 Ų8933.4 Ų33.448%0.47618%0.181SC..THydrogen-bonded Turntrans-78.85.8173.472.8-12.5000113.5N514 S518 L545N514-D516 WeakPolarHBondContact CB-OD1 3.5Å; N514-D516 PolarHBondContact O-N 3.31Å; D516-S518 VanDerWaalsContact CG-OG 3.3Å; D516-S518 PolarHBondContact O-N 3.02Å; D516-S518 VanDerWaalsContact OD1-CB 3.24Å; D516-S518 WeakPolarHBondContact OD1-CB 3.44Å; D516-S518 PolarHBondContact OD1-N 3.14Å; D516-S518 PolarHBondContact OD1-OG 2.82Å; D516-S518 PolarHBondContact OD2-OG 3.43Å; D516-L545 VanDerWaalsContact O-CD1 3.29Å; D516-L545 WeakPolarHBondContact O-CD1 3.37Å
517H94.6Very high91.9Very high50 Ų5037.8 Ų37.823%0.23120%0.2CC..SBendtrans71.95.1-179.8-36.9-37.1000114.6N514 P515 L545 H547 A549 I551N514-H517 WeakPolarHBondContact O-CA 3.45Å; N514-H517 PolarHBondContact O-N 3.48Å; P515-H517 PolarHBondContact O-CE1 2.6Å; P515-H517 PolarHBondContact O-N 3.24Å; P515-H517 PolarHBondContact O-ND1 2.86Å; H517-L545 HydrophobicContact CB-CD1 3.83Å; H517-L545 WeakPolarHBondContact O-CD1 3.4Å; H517-H547 HydrophobicContact CB-CB 4.35Å; H517-A549 VanDerWaalsContact CE1-C 3.49Å; H517-I551 WeakPolarHBondContact O-CD1 3.33Å
518S94.5Very high91Very high4 Ų438.4 Ų38.43%0.02821%0.211CC..EExtended strand (participates in β ladder)trans-71.6149.9171.767.50000111.1A513 N514 D516 W544A513-S518 CarbonylContact C-O 3.5Å; A513-S518 WeakPolarHBondContact CA-O 3.37Å; N514-S518 PolarHBondContact N-O 2.96Å; N514-S518 PolarHBondContact ND2-OG 2.75Å; D516-S518 VanDerWaalsContact CG-OG 3.3Å; D516-S518 PolarHBondContact O-N 3.02Å; D516-S518 VanDerWaalsContact OD1-CB 3.24Å; D516-S518 WeakPolarHBondContact OD1-CB 3.44Å; D516-S518 PolarHBondContact OD1-N 3.14Å; D516-S518 PolarHBondContact OD1-OG 2.82Å; D516-S518 PolarHBondContact OD2-OG 3.43Å; S518-W544 CarbonylContact C-O 3.57Å; S518-W544 WeakPolarHBondContact CA-O 3.14Å
519I95.3Very high90.4Very high3 Ų338 Ų382%0.01521%0.212CC..EExtended strand (participates in β ladder)trans-118.9113.3174.9-59.6146000107.8C512 A513 L521 W544 I551 L563 T565 W575C512-I519 WeakPolarHBondContact O-CA 3.21Å; A513-I519 HydrophobicContact CB-CG1 4.39Å; I519-L521 HydrophobicContact CG2-CD2 4.41Å; I519-W544 HydrophobicContact CB-CB 3.95Å; I519-W544 HydrophobicContact CB-CE3 4.39Å; I519-W544 HydrophobicContact CD1-CB 4.41Å; I519-W544 HydrophobicContact CG2-CE3 3.95Å; I519-W544 PolarHBondContact N-O 3.35Å; I519-I551 HydrophobicContact CD1-CD1 4.01Å; I519-I551 HydrophobicContact CG1-CD1 3.75Å; I519-L563 HydrophobicContact CG2-CD2 3.81Å; I519-T565 HydrophobicContact CD1-CG2 3.71Å; I519-T565 HydrophobicContact CG1-CG2 4.25Å; I519-W575 HydrophobicContact CD1-CD2 4.21Å; I519-W575 HydrophobicContact CD1-CH2 4.08Å; I519-W575 HydrophobicContact CD1-CZ2 3.24Å
520N93.4Very high89.2Confident64 Ų6445.3 Ų45.334%0.34225%0.245SC..EExtended strand (participates in β ladder)trans-102.1139.9177.2-67.8-21.9000109.8C512 N514 F522C512-N520 PolarHBondContact N-O 3.04Å; C512-N520 PolarHBondContact O-N 2.77Å; N514-N520 PolarHBondContact ND2-ND2 3.25Å; N520-F522 HydrophobicContact CB-CD2 4.4Å; N520-F522 HydrophobicContact CB-CE1 4.49Å; N520-F522 HydrophobicContact CB-CE2 3.53Å; N520-F522 HydrophobicContact CB-CZ 3.59Å
521L94.9Very high88.1Confident4 Ų452.5 Ų52.52%0.02128%0.283CS..EExtended strand (participates in β ladder)trans-109.6132.6174.3-57.8-173.9000109.5T509 L510 A511 I519 A539 L540 W544 W556 L563 L577T509-L521 HydrophobicContact CG2-CB 3.98Å; T509-L521 HydrophobicContact CG2-CD1 4.49Å; T509-L521 HydrophobicContact CG2-CD2 4.43Å; L510-L521 CarbonylContact O-C 3.49Å; L510-L521 WeakPolarHBondContact O-CA 3.18Å; A511-L521 HydrophobicContact CB-CD2 3.59Å; I519-L521 HydrophobicContact CG2-CD2 4.41Å; L521-A539 HydrophobicContact CB-CB 4.12Å; L521-A539 PolarHBondContact O-N 3.27Å; L521-L540 HydrophobicContact CB-CB 4.24Å; L521-L540 HydrophobicContact CD1-CB 4.13Å; L521-L540 HydrophobicContact CD1-CD2 3.92Å; L521-W544 HydrophobicContact CD1-CE3 4.35Å; L521-W544 HydrophobicContact CD1-CH2 3.8Å; L521-W544 HydrophobicContact CD1-CZ2 4.49Å; L521-W544 HydrophobicContact CD1-CZ3 3.71Å; L521-W544 HydrophobicContact CD2-CZ3 4.09Å; L521-W544 HydrophobicContact CG-CE3 4.43Å; L521-W544 HydrophobicContact CG-CZ3 4.14Å; L521-W556 HydrophobicContact CD1-CH2 4.26Å; L521-W556 HydrophobicContact CD2-CH2 3.94Å; L521-W556 HydrophobicContact CD2-CZ2 3.96Å; L521-L563 HydrophobicContact CD2-CD2 4.31Å; L521-L577 HydrophobicContact CD1-CD2 3.35Å
522F93.3Very high87.5Confident34 Ų3455 Ų5515%0.14930%0.296CS..EExtended strand (participates in β ladder)trans-125.7132.3-179.9-58.1-78.7000111T509 L510 C512 N520 L536 K537T509-F522 CarbonylContact C-O 3.41Å; T509-F522 WeakPolarHBondContact CA-O 3.42Å; L510-F522 PolarHBondContact N-O 3.14Å; L510-F522 PolarHBondContact O-N 2.98Å; C512-F522 HydrophobicContact CB-CD2 4.38Å; C512-F522 HydrophobicContact CB-CE2 3.97Å; N520-F522 HydrophobicContact CB-CD2 4.4Å; N520-F522 HydrophobicContact CB-CE1 4.49Å; N520-F522 HydrophobicContact CB-CE2 3.53Å; N520-F522 HydrophobicContact CB-CZ 3.59Å; F522-L536 HydrophobicContact CB-CB 4.18Å; F522-L536 HydrophobicContact CB-CD2 3.92Å; F522-L536 HydrophobicContact CB-CG 4.42Å; F522-L536 HydrophobicContact CD1-CB 3.95Å; F522-L536 HydrophobicContact CD1-CD1 4.32Å; F522-L536 HydrophobicContact CD2-CD1 4.22Å; F522-L536 HydrophobicContact CG-CB 4.17Å; F522-L536 HydrophobicContact CG-CD1 4.1Å; F522-L536 HydrophobicContact CG-CD2 4.4Å; F522-L536 HydrophobicContact CG-CG 4.46Å; F522-K537 CarbonylContact C-O 3.56Å; F522-K537 WeakPolarHBondContact CA-O 3.41Å
523S92.2Very high87.1Confident37 Ų3758.3 Ų58.326%0.25931%0.314SS..EExtended strand (participates in β ladder)trans-76.8129.9161.462.60000108.1E508 K537E508-S523 WeakPolarHBondContact O-CA 3.33Å; S523-K537 PolarHBondContact N-O 3.19Å; S523-K537 PolarHBondContact O-N 3.26Å; S523-K537 VanDerWaalsContact O-N 3.09Å; S523-K537 PolarHBondContact OG-O 3.14Å
524V90.6Very high86.8Confident11 Ų1158.3 Ų58.37%0.06731%0.314CS..EExtended strand (participates in β ladder)trans-105.9121.2-179.6-171.80000109.5L462 L464 F503 E508 L510 L536L462-V524 HydrophobicContact CD1-CB 4.39Å; L462-V524 HydrophobicContact CD1-CG1 4.09Å; L464-V524 HydrophobicContact CD2-CG1 3.81Å; F503-V524 HydrophobicContact CE1-CB 4.03Å; F503-V524 HydrophobicContact CE1-CG1 4.5Å; F503-V524 HydrophobicContact CE1-CG2 3.57Å; F503-V524 HydrophobicContact CZ-CG2 4.04Å; E508-V524 PolarHBondContact O-N 3.12Å; L510-V524 HydrophobicContact CB-CG2 3.72Å; L510-V524 HydrophobicContact CD2-CG2 4.36Å; V524-L536 HydrophobicContact CB-CD2 4.48Å; V524-L536 HydrophobicContact CG1-CD2 4.43Å; V524-L536 HydrophobicContact CG2-CD2 3.63Å
525T87.8Confident86.6Confident85 Ų8559.6 Ų59.652%0.52132%0.322SS..EExtended strand (participates in β ladder)trans-115.9128.2175.5560000110P534 T535T525-P534 WeakPolarHBondContact O-CA 3.09Å; T525-T535 PolarHBondContact N-O 2.96Å; T525-T535 VanDerWaalsContact N-O 3.13Å; T525-T535 PolarHBondContact O-N 3.49Å
526Y84.2Confident86.4Confident24 Ų2456.9 Ų56.99%0.09431%0.305CS..  trans-155.3117.8177.5179.6-118.8000109.3L462 L464 H478 L488 D532 P534L462-Y526 HydrophobicContact CB-CD1 4.48Å; L462-Y526 WeakPolarHBondContact CD2-O 3.31Å; L464-Y526 HydrophobicContact CB-CD1 4.41Å; L464-Y526 HydrophobicContact CD1-CD1 4.22Å; L464-Y526 HydrophobicContact CD1-CE1 4.32Å; H478-Y526 AromaticContact ND1-CE1 3.78Å; L488-Y526 HydrophobicContact CD1-CE2 3.9Å; L488-Y526 WeakPolarHBondContact CD1-OH 3.41Å; Y526-D532 HydrophobicContact CE2-CB 4.4Å; Y526-P534 HydrophobicContact CD2-CB 3.98Å; Y526-P534 HydrophobicContact CD2-CG 4.41Å; Y526-P534 HydrophobicContact CG-CB 4.2Å
527E76.8Confident86.3Confident167 Ų16759.7 Ų59.778%0.7831%0.313SS*.  trans-92.3-14.1-178.5-65.2-172.1174.700113.1D532E527-D532 WeakPolarHBondContact CB-OD2 3.3Å
528G71.7Confident86Confident36 Ų3660.8 Ų60.837%0.37133%0.326SS..  trans81.410.8173.700000115.8
529N76.2Confident85.8Confident94 Ų9463 Ų6350%0.50335%0.345SS..  trans-70.9158.6171.9-54.4-54.5000110.8N531 D532N529-N531 PolarHBondContact O-N 2.88Å; N529-D532 HydrophobicContact CB-CB 4.44Å; N529-D532 WeakPolarHBondContact CB-OD2 3.48Å; N529-D532 VanDerWaalsContact CG-OD2 3.3Å; N529-D532 PolarHBondContact N-OD2 3.38Å; N529-D532 PolarHBondContact ND2-OD2 3.3Å; N529-D532 PolarHBondContact O-N 3.33Å
530Q66.8Low85.3Confident177 Ų17764.6 Ų64.683%0.82735%0.353SS*.THydrogen-bonded Turntrans-53.6-30.3-170.7-73.3-175.9-500115
531N71.7Confident84.7Confident151 Ų15167.3 Ų67.381%0.80738%0.377SS*.THydrogen-bonded Turntrans-109.7-0.1-178.1-67-17.9000113.7N529N529-N531 PolarHBondContact O-N 2.88Å
532D83.1Confident84.1Confident52 Ų5272 Ų7228%0.27840%0.399SS..  trans-74.3138.8178.6-69.2-16.5000109.8Y526 E527 N529Y526-D532 HydrophobicContact CE2-CB 4.4Å; E527-D532 WeakPolarHBondContact CB-OD2 3.3Å; N529-D532 HydrophobicContact CB-CB 4.44Å; N529-D532 WeakPolarHBondContact CB-OD2 3.48Å; N529-D532 VanDerWaalsContact CG-OD2 3.3Å; N529-D532 PolarHBondContact N-OD2 3.38Å; N529-D532 PolarHBondContact ND2-OD2 3.3Å; N529-D532 PolarHBondContact O-N 3.33Å
533L87Confident83.6Confident72 Ų7279.3 Ų79.338%0.37743%0.425SS..  trans-108.5137.7171.3-66.3176.2000109.3S489 V491 T535S489-L533 WeakPolarHBondContact OG-CD1 3.36Å; S489-L533 VanDerWaalsContact OG-CD2 3.27Å; S489-L533 WeakPolarHBondContact OG-CD2 3.37Å; V491-L533 HydrophobicContact CG2-CB 3.66Å; V491-L533 HydrophobicContact CG2-CD1 4.08Å; L533-T535 PolarHBondContact O-N 2.86Å; L533-T535 PolarHBondContact O-OG1 3.09Å
534P88.8Confident83.7Confident0 Ų077.7 Ų77.70%041%0.414CS..  trans-58.9137.6171.425.5-32.3000109.2L464 S476 L488 S489 L490 V491 T525 Y526L464-P534 HydrophobicContact CD1-CB 4.15Å; L464-P534 HydrophobicContact CD1-CG 4.06Å; L464-P534 HydrophobicContact CD2-CB 3.62Å; L464-P534 HydrophobicContact CD2-CG 4.33Å; S476-P534 WeakPolarHBondContact OG-CG 3.32Å; L488-P534 HydrophobicContact CB-CG 4.32Å; L488-P534 HydrophobicContact CD1-CG 4.48Å; S489-P534 WeakPolarHBondContact O-CD 3.21Å; L490-P534 HydrophobicContact CD1-CB 3.72Å; L490-P534 HydrophobicContact CD1-CG 3.77Å; L490-P534 WeakPolarHBondContact CD1-O 3.12Å; V491-P534 PolarHBondContact N-O 3.17Å; T525-P534 WeakPolarHBondContact O-CA 3.09Å; Y526-P534 HydrophobicContact CD2-CB 3.98Å; Y526-P534 HydrophobicContact CD2-CG 4.41Å; Y526-P534 HydrophobicContact CG-CB 4.2Å
535T89.7Confident83.8Confident39 Ų3980.9 Ų80.924%0.23943%0.43CS..EExtended strand (participates in β ladder)trans-119.2130.3-178-58.40000110V491 T525 L533V491-T535 HydrophobicContact CB-CG2 4.02Å; V491-T535 HydrophobicContact CG1-CG2 4.04Å; T525-T535 PolarHBondContact N-O 2.96Å; T525-T535 VanDerWaalsContact N-O 3.13Å; T525-T535 PolarHBondContact O-N 3.49Å; L533-T535 PolarHBondContact O-N 2.86Å; L533-T535 PolarHBondContact O-OG1 3.09Å
536L88.8Confident84.2Confident2 Ų283.5 Ų83.51%0.0143%0.43CS..EExtended strand (participates in β ladder)trans-91.4132.3166.5-61.8-173000109.6L490 V491 N492 L510 F522 V524L490-L536 HydrophobicContact CD1-CD2 4.12Å; L490-L536 HydrophobicContact CD1-CG 3.92Å; L490-L536 HydrophobicContact CD2-CD1 3.37Å; L490-L536 HydrophobicContact CD2-CD2 4.12Å; L490-L536 HydrophobicContact CD2-CG 3.55Å; L490-L536 HydrophobicContact CG-CD1 4.06Å; L490-L536 HydrophobicContact CG-CD2 4.42Å; L490-L536 HydrophobicContact CG-CG 3.74Å; V491-L536 PolarHBondContact O-N 3.05Å; N492-L536 WeakPolarHBondContact CB-O 3.32Å; N492-L536 PolarHBondContact ND2-O 3.42Å; L510-L536 HydrophobicContact CD2-CD2 4.22Å; F522-L536 HydrophobicContact CB-CB 4.18Å; F522-L536 HydrophobicContact CB-CD2 3.92Å; F522-L536 HydrophobicContact CB-CG 4.42Å; F522-L536 HydrophobicContact CD1-CB 3.95Å; F522-L536 HydrophobicContact CD1-CD1 4.32Å; F522-L536 HydrophobicContact CD2-CD1 4.22Å; F522-L536 HydrophobicContact CG-CB 4.17Å; F522-L536 HydrophobicContact CG-CD1 4.1Å; F522-L536 HydrophobicContact CG-CD2 4.4Å; F522-L536 HydrophobicContact CG-CG 4.46Å; V524-L536 HydrophobicContact CB-CD2 4.48Å; V524-L536 HydrophobicContact CG1-CD2 4.43Å; V524-L536 HydrophobicContact CG2-CD2 3.63Å
537K90.8Very high84.8Confident148 Ų14882.8 Ų82.864%0.64343%0.428SS*.EExtended strand (participates in β ladder)trans-128.6136167.7179.3-178.6-179.9-177.30108F522 S523 A539F522-K537 CarbonylContact C-O 3.56Å; F522-K537 WeakPolarHBondContact CA-O 3.41Å; S523-K537 PolarHBondContact N-O 3.19Å; S523-K537 PolarHBondContact O-N 3.26Å; S523-K537 VanDerWaalsContact O-N 3.09Å; S523-K537 PolarHBondContact OG-O 3.14Å; K537-A539 PolarHBondContact O-N 3.05Å; K537-A539 VanDerWaalsContact O-N 3.16Å
538S89.3Confident85.7Confident72 Ų7279.5 Ų79.550%0.50342%0.423SS..EExtended strand (participates in β ladder)trans-55.8124.6176.9-172.30000110L540S538-L540 PolarHBondContact OG-O 2.97Å
539A88.4Confident86.9Confident52 Ų5278.9 Ų78.943%0.4342%0.415SS..SBendtrans-90.7-15.8178.600000112.5T509 L521 K537T509-A539 HydrophobicContact CG2-CB 4.3Å; L521-A539 HydrophobicContact CB-CB 4.12Å; L521-A539 PolarHBondContact O-N 3.27Å; K537-A539 PolarHBondContact O-N 3.05Å; K537-A539 VanDerWaalsContact O-N 3.16Å
540L85.9Confident87.8Confident36 Ų3679.2 Ų79.219%0.18841%0.409CS..  trans-141.4133.8-177.7-173.465.4000109.6L521 S538 E542 W544 P580L521-L540 HydrophobicContact CB-CB 4.24Å; L521-L540 HydrophobicContact CD1-CB 4.13Å; L521-L540 HydrophobicContact CD1-CD2 3.92Å; S538-L540 PolarHBondContact OG-O 2.97Å; L540-E542 HydrophobicContact CD1-CB 4.3Å; L540-E542 HydrophobicContact CD1-CG 4.4Å; L540-E542 HydrophobicContact CD2-CB 4.11Å; L540-E542 HydrophobicContact CG-CB 3.96Å; L540-W544 HydrophobicContact CD2-CD2 4.12Å; L540-W544 HydrophobicContact CD2-CH2 4.34Å; L540-W544 HydrophobicContact CD2-CZ2 3.68Å; L540-P580 HydrophobicContact CD1-CB 4.27Å; L540-P580 HydrophobicContact CD1-CG 3.98Å; L540-P580 HydrophobicContact CD2-CB 4.37Å
541S80.1Confident89.3Confident121 Ų12170.8 Ų70.885%0.84637%0.369SS*.  trans-82.8-19176.952.50000113.6
542E82.1Confident90.5Very high103 Ų10365.5 Ų65.548%0.48134%0.343SS..SBendtrans-76.8147.1-175.1-68.9-72.416200112.3L540 W544 P580L540-E542 HydrophobicContact CD1-CB 4.3Å; L540-E542 HydrophobicContact CD1-CG 4.4Å; L540-E542 HydrophobicContact CD2-CB 4.11Å; L540-E542 HydrophobicContact CG-CB 3.96Å; E542-W544 PolarHBondContact O-N 2.94Å; E542-P580 HydrophobicContact CB-CB 3.95Å; E542-P580 HydrophobicContact CG-CB 3.75Å
543W82.6Confident91.2Very high186 Ų18663.5 Ų63.571%0.70533%0.333SS*.  trans-93.797.5-177-166.2-52.5000110.6L545W543-L545 PolarHBondContact O-N 3.33Å
544W94.7Very high91.7Very high4 Ų460.8 Ų60.82%0.01532%0.318CS..EExtended strand (participates in β ladder)trans-80.898.5173.3-73.5-0.8000111.2S518 I519 L521 L540 E542 L563 W575 S576 L577 P580S518-W544 CarbonylContact C-O 3.57Å; S518-W544 WeakPolarHBondContact CA-O 3.14Å; I519-W544 HydrophobicContact CB-CB 3.95Å; I519-W544 HydrophobicContact CB-CE3 4.39Å; I519-W544 HydrophobicContact CD1-CB 4.41Å; I519-W544 HydrophobicContact CG2-CE3 3.95Å; I519-W544 PolarHBondContact N-O 3.35Å; L521-W544 HydrophobicContact CD1-CE3 4.35Å; L521-W544 HydrophobicContact CD1-CH2 3.8Å; L521-W544 HydrophobicContact CD1-CZ2 4.49Å; L521-W544 HydrophobicContact CD1-CZ3 3.71Å; L521-W544 HydrophobicContact CD2-CZ3 4.09Å; L521-W544 HydrophobicContact CG-CE3 4.43Å; L521-W544 HydrophobicContact CG-CZ3 4.14Å; L540-W544 HydrophobicContact CD2-CD2 4.12Å; L540-W544 HydrophobicContact CD2-CH2 4.34Å; L540-W544 HydrophobicContact CD2-CZ2 3.68Å; E542-W544 PolarHBondContact O-N 2.94Å; W544-L563 HydrophobicContact CE3-CD2 4.21Å; W544-L563 HydrophobicContact CZ3-CB 4.13Å; W544-L563 HydrophobicContact CZ3-CD2 3.73Å; W544-W575 HydrophobicContact CB-CD2 4.26Å; W544-W575 HydrophobicContact CB-CE3 3.73Å; W544-W575 HydrophobicContact CB-CH2 4.05Å; W544-W575 HydrophobicContact CB-CZ3 3.61Å; W544-W575 AromaticContact CD1-CE3 3.72Å; W544-W575 HydrophobicContact CD2-CB 3.89Å; W544-W575 AromaticContact CD2-CD2 3.92Å; W544-W575 HydrophobicContact CD2-CD2 3.92Å; W544-W575 AromaticContact CD2-CE3 3.68Å; W544-W575 HydrophobicContact CD2-CE3 3.68Å; W544-W575 HydrophobicContact CD2-CG 4.02Å; W544-W575 HydrophobicContact CD2-CZ3 4.46Å; W544-W575 HydrophobicContact CE3-CB 3.65Å; W544-W575 AromaticContact CE3-CD2 4Å; W544-W575 HydrophobicContact CE3-CD2 4Å; W544-W575 HydrophobicContact CE3-CE3 4.25Å; W544-W575 AromaticContact CE3-CG 3.73Å; W544-W575 HydrophobicContact CE3-CG 3.73Å; W544-W575 HydrophobicContact CG-CD2 4.06Å; W544-W575 AromaticContact CG-CE3 3.43Å; W544-W575 HydrophobicContact CG-CE3 3.43Å; W544-W575 VanDerWaalsContact CG-CE3 3.43Å; W544-W575 AromaticContact CG-CZ3 3.76Å; W544-W575 HydrophobicContact CG-CZ3 3.76Å; W544-W575 HydrophobicContact CH2-CB 3.43Å; W544-W575 VanDerWaalsContact CH2-CB 3.43Å; W544-W575 HydrophobicContact CH2-CG 4.39Å; W544-W575 HydrophobicContact CZ2-CB 3.68Å; W544-W575 HydrophobicContact CZ3-CB 3.42Å; W544-W575 VanDerWaalsContact CZ3-CB 3.42Å; W544-W575 AromaticContact CZ3-CG 3.93Å; W544-W575 HydrophobicContact CZ3-CG 3.93Å; W544-S576 WeakPolarHBondContact CZ2-O 3.37Å; W544-L577 HydrophobicContact CH2-CD2 3.61Å; W544-L577 HydrophobicContact CH2-CG 4.38Å; W544-L577 HydrophobicContact CZ2-CD2 4.06Å; W544-P580 PolarHBondContact NE1-O 2.9Å
545L94.4Very high92.1Very high78 Ų7861.6 Ų61.641%0.40832%0.324SS..EExtended strand (participates in β ladder)trans-143.1121.6176.617771.7000109.2D516 H517 W543D516-L545 VanDerWaalsContact O-CD1 3.29Å; D516-L545 WeakPolarHBondContact O-CD1 3.37Å; H517-L545 HydrophobicContact CB-CD1 3.83Å; H517-L545 WeakPolarHBondContact O-CD1 3.4Å; W543-L545 PolarHBondContact O-N 3.33Å
546R95Very high92.5Very high140 Ų14060.3 Ų60.353%0.52832%0.315SS..  trans-152.2-35.6-179-172.255.9172177.2-1.6114.7V573 W575 Q583 V585R546-V573 HydrophobicContact CB-CG2 4.34Å; R546-V573 HydrophobicContact CG-CG2 4.12Å; R546-W575 HydrophobicContact CB-CH2 3.47Å; R546-W575 VanDerWaalsContact CB-CH2 3.47Å; R546-W575 HydrophobicContact CB-CZ2 4.04Å; R546-W575 HydrophobicContact CB-CZ3 4.37Å; R546-Q583 HydrophobicContact CG-CG 4.38Å; R546-V585 HydrophobicContact CG-CG2 4.14Å
547H96.1Very high92.9Very high8 Ų860.2 Ų60.24%0.03731%0.314CS..  trans-61.7145.4178-75.1-66.7000111.2H517 I551 T565 S567 D569 S571H517-H547 HydrophobicContact CB-CB 4.35Å; H547-I551 HydrophobicContact CB-CG1 4.17Å; H547-T565 PolarHBondContact CD2-OG1 2.84Å; H547-T565 PolarHBondContact NE2-O 2.93Å; H547-T565 PolarHBondContact NE2-OG1 3.11Å; H547-S567 WeakPolarHBondContact ND1-CB 3.47Å; H547-D569 VanDerWaalsContact CA-OD2 3.3Å; H547-D569 WeakPolarHBondContact CA-OD2 3.36Å; H547-D569 WeakPolarHBondContact CB-OD2 3.29Å; H547-D569 IonicContact CG-OD2 2.97Å; H547-D569 IonicContact ND1-OD1 3.63Å; H547-D569 PolarHBondContact ND1-OD1 2.87Å; H547-D569 IonicContact ND1-OD2 3.11Å; H547-D569 PolarHBondContact ND1-OD2 2.85Å; H547-S571 PolarHBondContact CE1-OG 2.92Å; H547-S571 PolarHBondContact ND1-OG 2.83Å; H547-S571 VanDerWaalsContact ND1-OG 3.17Å
548S95.8Very high93.1Very high98 Ų9856.4 Ų56.469%0.68531%0.305SS*.SBendtrans-100.42177.561.80000112.9D569S548-D569 PolarHBondContact N-OD2 3.32Å; S548-D569 WeakPolarHBondContact OG-CB 3.35Å
549A96.7Very high93.4Very high24 Ų2456.5 Ų56.520%0.19830%0.3CS..SBendtrans-150.5172.6175.500000110.4H517 I551 S567 I568 D569H517-A549 VanDerWaalsContact CE1-C 3.49Å; A549-I551 PolarHBondContact O-N 2.92Å; A549-S567 VanDerWaalsContact C-OG 3.3Å; A549-S567 PolarHBondContact O-OG 2.91Å; A549-I568 HydrophobicContact CB-CB 4.02Å; A549-I568 HydrophobicContact CB-CG2 4.41Å; A549-D569 HydrophobicContact CB-CB 3.97Å
550R96.4Very high93.7Very high100 Ų10054.4 Ų54.438%0.37728%0.283SS..  trans-46.5127.7-179.3-177.5-179.4-178.9-168.55.5112.8E499 S567 I568E499-R550 HydrophobicContact CG-CG 4.06Å; E499-R550 IonicContact OE1-CZ 3.17Å; E499-R550 IonicContact OE1-NE 3.51Å; E499-R550 PolarHBondContact OE1-NE 2.79Å; E499-R550 IonicContact OE2-CZ 3.41Å; E499-R550 IonicContact OE2-NE 3.93Å; E499-R550 PolarHBondContact OE2-NE 2.94Å; E499-R550 IonicContact OE2-NH2 3.81Å; E499-R550 PolarHBondContact OE2-NH2 3Å; R550-S567 WeakPolarHBondContact O-CA 3.4Å; R550-S567 WeakPolarHBondContact O-CB 3.45Å; R550-S567 PolarHBondContact O-OG 3.33Å; R550-I568 HydrophobicContact CB-CD1 3.91Å; R550-I568 HydrophobicContact CB-CG1 4.34Å; R550-I568 PolarHBondContact O-N 2.85Å; R550-I568 VanDerWaalsContact O-N 3.1Å
551I97.9Very high94.1Very high0 Ų057.2 Ų57.20%029%0.291CS..EExtended strand (participates in β ladder)trans-76.1129.1172-60171.4000108.3E499 V500 A513 H517 I519 H547 A549 T565 G566E499-I551 WeakPolarHBondContact CB-O 3.2Å; V500-I551 HydrophobicContact CG2-CG2 3.76Å; A513-I551 HydrophobicContact CB-CB 3.93Å; A513-I551 HydrophobicContact CB-CD1 3.8Å; A513-I551 HydrophobicContact CB-CG1 4.45Å; A513-I551 HydrophobicContact CB-CG2 3.8Å; H517-I551 WeakPolarHBondContact O-CD1 3.33Å; I519-I551 HydrophobicContact CD1-CD1 4.01Å; I519-I551 HydrophobicContact CG1-CD1 3.75Å; H547-I551 HydrophobicContact CB-CG1 4.17Å; A549-I551 PolarHBondContact O-N 2.92Å; I551-T565 HydrophobicContact CG2-CG2 4.39Å; I551-G566 CarbonylContact C-O 3.54Å; I551-G566 WeakPolarHBondContact CA-O 3.31Å; I551-G566 WeakPolarHBondContact CG2-O 3.5Å
552T96.9Very high94.9Very high41 Ų4155.2 Ų55.225%0.25227%0.265SS..EExtended strand (participates in β ladder)trans-117.1-19.5-170.1460000113.4V500 G566 I568 S595V500-T552 WeakPolarHBondContact CG1-O 3.36Å; T552-G566 PolarHBondContact N-O 3.16Å; T552-G566 PolarHBondContact OG1-O 3.21Å; T552-I568 HydrophobicContact CG2-CD1 4.33Å; T552-I568 HydrophobicContact CG2-CG1 3.7Å; T552-S595 WeakPolarHBondContact CB-O 3.44Å; T552-S595 PolarHBondContact OG1-O 3.31Å
553C97.4Very high95.6Very high9 Ų950.3 Ų50.36%0.06124%0.242CC..EExtended strand (participates in β ladder)trans-151.7154.4177.454.50000111.2T565 G566C553-T565 WeakPolarHBondContact O-CA 3.45Å; C553-G566 PolarHBondContact N-O 2.88Å; C553-G566 PolarHBondContact O-N 3.48Å
554I97.6Very high96.4Very high15 Ų1541.4 Ų41.48%0.07721%0.209CC..EExtended strand (participates in β ladder)trans-147.5146.1-174.9-171.9167.9000109V500 D502 A511 L563 A564 T565V500-I554 HydrophobicContact CB-CG2 3.88Å; V500-I554 HydrophobicContact CG2-CB 3.91Å; V500-I554 HydrophobicContact CG2-CG2 3.79Å; D502-I554 HydrophobicContact CB-CG2 3.71Å; A511-I554 HydrophobicContact CB-CD1 3.53Å; I554-L563 HydrophobicContact CD1-CD1 3.89Å; I554-L563 HydrophobicContact CD1-CD2 4Å; I554-L563 HydrophobicContact CD1-CG 4.28Å; I554-L563 HydrophobicContact CG1-CD1 3.56Å; I554-L563 HydrophobicContact CG1-CD2 4.35Å; I554-L563 HydrophobicContact CG1-CG 4.09Å; I554-A564 CarbonylContact C-O 3.6Å; I554-A564 VanDerWaalsContact CA-O 3.29Å; I554-A564 WeakPolarHBondContact CA-O 3.26Å; I554-T565 HydrophobicContact CD1-CG2 4.27Å; I554-T565 HydrophobicContact CG1-CG2 4.07Å
555S97.5Very high96.5Very high17 Ų1741.2 Ų41.212%0.11921%0.208CC..EExtended strand (participates in β ladder)trans-159.8133.2175.3-172.40000112.1A564 L598 W600S555-A564 PolarHBondContact N-O 3.05Å; S555-A564 PolarHBondContact O-N 3.34Å; S555-L598 VanDerWaalsContact CB-O 3.23Å; S555-L598 WeakPolarHBondContact CB-O 3.47Å; S555-L598 PolarHBondContact OG-O 2.95Å; S555-W600 PolarHBondContact O-NE1 3.18Å
556W97.6Very high96.7Very high12 Ų1237.5 Ų37.55%0.04519%0.189CC..EExtended strand (participates in β ladder)trans-81.6143.8173.7-70.595.7000112.8D502 F503 P505 T509 A511 L521 G560 L563 L577D502-W556 PolarHBondContact O-NE1 3.42Å; F503-W556 VanDerWaalsContact O-CD1 3.22Å; P505-W556 HydrophobicContact CG-CB 4.22Å; T509-W556 HydrophobicContact CG2-CH2 3.92Å; T509-W556 HydrophobicContact CG2-CZ2 3.93Å; A511-W556 HydrophobicContact CB-CZ2 3.68Å; L521-W556 HydrophobicContact CD1-CH2 4.26Å; L521-W556 HydrophobicContact CD2-CH2 3.94Å; L521-W556 HydrophobicContact CD2-CZ2 3.96Å; W556-G560 WeakPolarHBondContact CZ3-O 3.48Å; W556-L563 HydrophobicContact CD2-CD1 3.59Å; W556-L563 HydrophobicContact CE3-CB 4.25Å; W556-L563 HydrophobicContact CE3-CD1 4.07Å; W556-L563 HydrophobicContact CG-CD1 3.83Å; W556-L563 HydrophobicContact CZ2-CD1 4.14Å; W556-L563 HydrophobicContact CZ3-CB 4.28Å; W556-L577 HydrophobicContact CH2-CD1 4.33Å; W556-L577 HydrophobicContact CZ3-CD1 3.92Å; W556-L577 HydrophobicContact CZ3-CG 4.35Å
557S96.9Very high96.8Very high0 Ų030.9 Ų30.90%016%0.163CC..  trans-63.8154.716760.40000110.9P505 N559 G560 R561 R562P505-S557 WeakPolarHBondContact CG-O 3.49Å; S557-N559 PolarHBondContact O-N 3.18Å; S557-N559 PolarHBondContact OG-OD1 3.08Å; S557-G560 WeakPolarHBondContact O-CA 3.37Å; S557-G560 PolarHBondContact O-N 2.96Å; S557-R561 PolarHBondContact OG-N 2.95Å; S557-R562 PolarHBondContact N-O 2.79Å; S557-R562 WeakPolarHBondContact OG-CB 3.18Å; S557-R562 PolarHBondContact OG-N 2.65Å; S557-R562 PolarHBondContact OG-O 2.97Å
558P95.8Very high96.9Very high69 Ų6933.8 Ų33.845%0.44818%0.178SC..THydrogen-bonded Turntrans-53.4-38.8-179.5-29.135.3000114.1G560 W600 D603P558-G560 VanDerWaalsContact C-N 3.25Å; P558-G560 PolarHBondContact O-N 2.88Å; P558-W600 HydrophobicContact CG-CB 4.33Å; P558-D603 VanDerWaalsContact CD-OD1 3.24Å; P558-D603 WeakPolarHBondContact CD-OD1 3.27Å
559N95.4Very high96.9Very high74 Ų7430.9 Ų30.940%0.39616%0.155SC..THydrogen-bonded Turntrans-77.1-3.7175.567.115.3000114.9S557 R561 D603S557-N559 PolarHBondContact O-N 3.18Å; S557-N559 PolarHBondContact OG-OD1 3.08Å; N559-R561 HydrophobicContact CB-CG 4.41Å; N559-R561 PolarHBondContact O-N 3.29Å; N559-R561 WeakPolarHBondContact OD1-CB 3.35Å; N559-R561 PolarHBondContact OD1-N 3.18Å; N559-D603 WeakPolarHBondContact CB-OD1 3.48Å; N559-D603 PolarHBondContact N-OD1 3Å; N559-D603 PolarHBondContact ND2-OD1 3.46Å; N559-D603 PolarHBondContact ND2-OD2 2.86Å; N559-D603 PolarHBondContact OD1-OD1 2.84Å
560G95.3Very high96.9Very high8 Ų830.4 Ų30.48%0.08215%0.151CC..SBendtrans67.79.4-178.400000115.4W556 S557 P558 L577W556-G560 WeakPolarHBondContact CZ3-O 3.48Å; S557-G560 WeakPolarHBondContact O-CA 3.37Å; S557-G560 PolarHBondContact O-N 2.96Å; P558-G560 VanDerWaalsContact C-N 3.25Å; P558-G560 PolarHBondContact O-N 2.88Å; G560-L577 VanDerWaalsContact O-CD1 3.3Å; G560-L577 WeakPolarHBondContact O-CD1 3.18Å
561R94.9Very high96.9Very high95 Ų9526.3 Ų26.336%0.35814%0.137SC..SBendtrans-91.7-17.2-178-59-55.9-60.1153.3-3.7113.9S557 N559 L577 D578S557-R561 PolarHBondContact OG-N 2.95Å; N559-R561 HydrophobicContact CB-CG 4.41Å; N559-R561 PolarHBondContact O-N 3.29Å; N559-R561 WeakPolarHBondContact OD1-CB 3.35Å; N559-R561 PolarHBondContact OD1-N 3.18Å; R561-L577 VanDerWaalsContact CZ-CB 3.47Å; R561-L577 PolarHBondContact NH2-O 3.23Å; R561-L577 PolarHBondContact O-N 2.72Å; R561-D578 IonicContact CZ-OD1 3.74Å; R561-D578 VanDerWaalsContact CZ-OD1 3.3Å; R561-D578 IonicContact NE-OD1 3.91Å; R561-D578 PolarHBondContact NE-OD1 3.06Å; R561-D578 VanDerWaalsContact NE-OD1 3.14Å; R561-D578 IonicContact NE-OD2 2.86Å; R561-D578 IonicContact NH2-OD1 3.94Å; R561-D578 PolarHBondContact NH2-OD1 3.13Å; R561-D578 IonicContact NH2-OD2 3.17Å
562R95.8Very high96.9Very high78 Ų7826.3 Ų26.329%0.29414%0.137SC..EExtended strand (participates in β ladder)trans-124.2147.9177.6-60.5174.8175.8-168.6-10.4110.7S557 I574 W575 W600 D603 V620S557-R562 PolarHBondContact N-O 2.79Å; S557-R562 WeakPolarHBondContact OG-CB 3.18Å; S557-R562 PolarHBondContact OG-N 2.65Å; S557-R562 PolarHBondContact OG-O 2.97Å; R562-I574 HydrophobicContact CB-CG2 4.35Å; R562-W575 WeakPolarHBondContact CA-O 3.44Å; R562-W600 HydrophobicContact CB-CH2 3.98Å; R562-W600 HydrophobicContact CB-CZ2 3.97Å; R562-D603 PolarHBondContact NH1-O 3.16Å; R562-D603 VanDerWaalsContact NH1-O 3.17Å; R562-V620 PolarHBondContact NH1-O 3.02Å
563L97.4Very high96.9Very high0 Ų024.3 Ų24.30%013%0.125CC..EExtended strand (participates in β ladder)trans-125.1133.2175.3-175.870.6000108.2A511 I519 L521 W544 I554 W556 T565 I574 W575A511-L563 HydrophobicContact CB-CD1 4.15Å; A511-L563 HydrophobicContact CB-CD2 3.87Å; I519-L563 HydrophobicContact CG2-CD2 3.81Å; L521-L563 HydrophobicContact CD2-CD2 4.31Å; W544-L563 HydrophobicContact CE3-CD2 4.21Å; W544-L563 HydrophobicContact CZ3-CB 4.13Å; W544-L563 HydrophobicContact CZ3-CD2 3.73Å; I554-L563 HydrophobicContact CD1-CD1 3.89Å; I554-L563 HydrophobicContact CD1-CD2 4Å; I554-L563 HydrophobicContact CD1-CG 4.28Å; I554-L563 HydrophobicContact CG1-CD1 3.56Å; I554-L563 HydrophobicContact CG1-CD2 4.35Å; I554-L563 HydrophobicContact CG1-CG 4.09Å; W556-L563 HydrophobicContact CD2-CD1 3.59Å; W556-L563 HydrophobicContact CE3-CB 4.25Å; W556-L563 HydrophobicContact CE3-CD1 4.07Å; W556-L563 HydrophobicContact CG-CD1 3.83Å; W556-L563 HydrophobicContact CZ2-CD1 4.14Å; W556-L563 HydrophobicContact CZ3-CB 4.28Å; L563-T565 HydrophobicContact CD2-CG2 4.38Å; L563-T565 HydrophobicContact CG-CG2 4.46Å; L563-I574 CarbonylContact O-C 3.55Å; L563-I574 WeakPolarHBondContact O-CA 3.3Å; L563-W575 HydrophobicContact CB-CB 4.26Å; L563-W575 PolarHBondContact N-O 2.95Å; L563-W575 VanDerWaalsContact O-CD1 3.28Å; L563-W575 PolarHBondContact O-N 2.88Å
564A98.2Very high96.9Very high0 Ų024.3 Ų24.30%012%0.124CC..EExtended strand (participates in β ladder)trans-107134.6171.200000109.4I554 S555 V573 I574 L598 W600 L606I554-A564 CarbonylContact C-O 3.6Å; I554-A564 VanDerWaalsContact CA-O 3.29Å; I554-A564 WeakPolarHBondContact CA-O 3.26Å; S555-A564 PolarHBondContact N-O 3.05Å; S555-A564 PolarHBondContact O-N 3.34Å; A564-V573 CarbonylContact C-O 3.59Å; A564-V573 WeakPolarHBondContact CA-O 3.38Å; A564-I574 HydrophobicContact CB-CD1 3.61Å; A564-L598 HydrophobicContact CB-CD1 3.92Å; A564-W600 HydrophobicContact CB-CZ2 3.89Å; A564-L606 HydrophobicContact CB-CD1 3.99Å; A564-L606 HydrophobicContact CB-CD2 3.75Å
565T98.4Very high96.9Very high0 Ų023.8 Ų23.80%012%0.121CC..EExtended strand (participates in β ladder)trans-124.9138.9172.756.30000110.6I519 H547 I551 C553 I554 L563 I572 V573 W575I519-T565 HydrophobicContact CD1-CG2 3.71Å; I519-T565 HydrophobicContact CG1-CG2 4.25Å; H547-T565 PolarHBondContact CD2-OG1 2.84Å; H547-T565 PolarHBondContact NE2-O 2.93Å; H547-T565 PolarHBondContact NE2-OG1 3.11Å; I551-T565 HydrophobicContact CG2-CG2 4.39Å; C553-T565 WeakPolarHBondContact O-CA 3.45Å; I554-T565 HydrophobicContact CD1-CG2 4.27Å; I554-T565 HydrophobicContact CG1-CG2 4.07Å; L563-T565 HydrophobicContact CD2-CG2 4.38Å; L563-T565 HydrophobicContact CG-CG2 4.46Å; T565-I572 CarbonylContact O-C 3.6Å; T565-I572 VanDerWaalsContact O-CA 3.27Å; T565-I572 WeakPolarHBondContact O-CA 3.22Å; T565-V573 PolarHBondContact N-O 2.83Å; T565-V573 PolarHBondContact O-N 3.21Å; T565-W575 PolarHBondContact OG1-NE1 2.88Å
566G98Very high96.8Very high0 Ų023.9 Ų23.90%012%0.122CC..EExtended strand (participates in β ladder)trans-120.1149.7176.900000110.7I551 T552 C553I551-G566 CarbonylContact C-O 3.54Å; I551-G566 WeakPolarHBondContact CA-O 3.31Å; I551-G566 WeakPolarHBondContact CG2-O 3.5Å; T552-G566 PolarHBondContact N-O 3.16Å; T552-G566 PolarHBondContact OG1-O 3.21Å; C553-G566 PolarHBondContact N-O 2.88Å; C553-G566 PolarHBondContact O-N 3.48Å
567S97.6Very high96.6Very high0 Ų024.9 Ų24.90%013%0.128CC..EExtended strand (participates in β ladder)trans-136.5167.1-172.9170.60000113.2H547 A549 R550 D569 S570 S571 S595H547-S567 WeakPolarHBondContact ND1-CB 3.47Å; A549-S567 VanDerWaalsContact C-OG 3.3Å; A549-S567 PolarHBondContact O-OG 2.91Å; R550-S567 WeakPolarHBondContact O-CA 3.4Å; R550-S567 WeakPolarHBondContact O-CB 3.45Å; R550-S567 PolarHBondContact O-OG 3.33Å; S567-D569 VanDerWaalsContact CB-OD1 3.27Å; S567-D569 WeakPolarHBondContact CB-OD1 3.31Å; S567-D569 PolarHBondContact O-N 2.88Å; S567-D569 VanDerWaalsContact OG-CG 3.23Å; S567-D569 PolarHBondContact OG-N 3.01Å; S567-D569 VanDerWaalsContact OG-N 3.11Å; S567-D569 PolarHBondContact OG-OD1 2.85Å; S567-D569 PolarHBondContact OG-OD2 3.22Å; S567-S570 PolarHBondContact O-N 3.02Å; S567-S571 PolarHBondContact N-O 2.86Å; S567-S595 PolarHBondContact O-N 2.91Å
568I96.9Very high96.4Very high69 Ų6929.9 Ų29.935%0.35416%0.155SC..THydrogen-bonded Turntrans-59.5-26.2166.1-63.1-175.1000111.4A549 R550 T552 S570 N594A549-I568 HydrophobicContact CB-CB 4.02Å; A549-I568 HydrophobicContact CB-CG2 4.41Å; R550-I568 HydrophobicContact CB-CD1 3.91Å; R550-I568 HydrophobicContact CB-CG1 4.34Å; R550-I568 PolarHBondContact O-N 2.85Å; R550-I568 VanDerWaalsContact O-N 3.1Å; T552-I568 HydrophobicContact CG2-CD1 4.33Å; T552-I568 HydrophobicContact CG2-CG1 3.7Å; I568-S570 PolarHBondContact O-N 2.81Å; I568-N594 HydrophobicContact CG1-CB 4.45Å
569D96.1Very high96.3Very high37 Ų3731 Ų3120%0.19815%0.154CC..THydrogen-bonded Turntrans-68.47176.569.120.1000114.2H547 S548 A549 S567 S571H547-D569 VanDerWaalsContact CA-OD2 3.3Å; H547-D569 WeakPolarHBondContact CA-OD2 3.36Å; H547-D569 WeakPolarHBondContact CB-OD2 3.29Å; H547-D569 IonicContact CG-OD2 2.97Å; H547-D569 IonicContact ND1-OD1 3.63Å; H547-D569 PolarHBondContact ND1-OD1 2.87Å; H547-D569 IonicContact ND1-OD2 3.11Å; H547-D569 PolarHBondContact ND1-OD2 2.85Å; S548-D569 PolarHBondContact N-OD2 3.32Å; S548-D569 WeakPolarHBondContact OG-CB 3.35Å; A549-D569 HydrophobicContact CB-CB 3.97Å; S567-D569 VanDerWaalsContact CB-OD1 3.27Å; S567-D569 WeakPolarHBondContact CB-OD1 3.31Å; S567-D569 PolarHBondContact O-N 2.88Å; S567-D569 VanDerWaalsContact OG-CG 3.23Å; S567-D569 PolarHBondContact OG-N 3.01Å; S567-D569 VanDerWaalsContact OG-N 3.11Å; S567-D569 PolarHBondContact OG-OD1 2.85Å; S567-D569 PolarHBondContact OG-OD2 3.22Å; D569-S571 VanDerWaalsContact CG-OG 3.25Å; D569-S571 PolarHBondContact O-N 2.78Å; D569-S571 WeakPolarHBondContact OD1-CA 3.34Å; D569-S571 VanDerWaalsContact OD1-CB 3.26Å; D569-S571 WeakPolarHBondContact OD1-CB 3.47Å; D569-S571 PolarHBondContact OD1-N 3.26Å; D569-S571 PolarHBondContact OD1-OG 3.34Å; D569-S571 PolarHBondContact OD2-OG 3.45Å
570S96.1Very high96.1Very high15 Ų1529 Ų2911%0.10515%0.145CC..SBendtrans67.75.2179.8-54.50000114.8S567 I568 A588 A589 H590 M592 S593S567-S570 PolarHBondContact O-N 3.02Å; I568-S570 PolarHBondContact O-N 2.81Å; S570-A588 CarbonylContact O-C 3.55Å; S570-A588 WeakPolarHBondContact O-CA 3.33Å; S570-A589 PolarHBondContact O-N 2.92Å; S570-H590 WeakPolarHBondContact CB-O 3.38Å; S570-H590 PolarHBondContact O-N 2.82Å; S570-H590 PolarHBondContact OG-O 2.7Å; S570-M592 PolarHBondContact OG-N 3.49Å; S570-S593 WeakPolarHBondContact CA-O 3.37Å; S570-S593 PolarHBondContact OG-N 3.13Å; S570-S593 PolarHBondContact OG-O 2.86Å
571S96.8Very high95.9Very high13 Ų1332.9 Ų32.99%0.09117%0.171CC..  trans-99.5156.7178.8760000112.6H547 S567 D569 L586H547-S571 PolarHBondContact CE1-OG 2.92Å; H547-S571 PolarHBondContact ND1-OG 2.83Å; H547-S571 VanDerWaalsContact ND1-OG 3.17Å; S567-S571 PolarHBondContact N-O 2.86Å; D569-S571 VanDerWaalsContact CG-OG 3.25Å; D569-S571 PolarHBondContact O-N 2.78Å; D569-S571 WeakPolarHBondContact OD1-CA 3.34Å; D569-S571 VanDerWaalsContact OD1-CB 3.26Å; D569-S571 WeakPolarHBondContact OD1-CB 3.47Å; D569-S571 PolarHBondContact OD1-N 3.26Å; D569-S571 PolarHBondContact OD1-OG 3.34Å; D569-S571 PolarHBondContact OD2-OG 3.45Å; S571-L586 WeakPolarHBondContact CA-O 3.33Å
572I98.1Very high95.7Very high0 Ų034.3 Ų34.30%018%0.18CC..EExtended strand (participates in β ladder)trans-119.6132.8167.1-62166.6000107.6T565 I574 L586 A589 L598 L606T565-I572 CarbonylContact O-C 3.6Å; T565-I572 VanDerWaalsContact O-CA 3.27Å; T565-I572 WeakPolarHBondContact O-CA 3.22Å; I572-I574 HydrophobicContact CG2-CD1 3.96Å; I572-L586 HydrophobicContact CB-CB 4.14Å; I572-L586 HydrophobicContact CB-CD2 4.27Å; I572-L586 HydrophobicContact CG2-CD2 4.45Å; I572-L586 PolarHBondContact N-O 3.41Å; I572-L586 VanDerWaalsContact N-O 3.16Å; I572-L586 PolarHBondContact O-N 3.21Å; I572-A589 HydrophobicContact CB-CB 4.26Å; I572-A589 HydrophobicContact CD1-CB 3.64Å; I572-A589 HydrophobicContact CG1-CB 3.77Å; I572-L598 HydrophobicContact CD1-CD2 3.79Å; I572-L598 HydrophobicContact CG1-CD2 4.16Å; I572-L598 HydrophobicContact CG2-CD1 4.44Å; I572-L598 HydrophobicContact CG2-CD2 4.2Å; I572-L606 HydrophobicContact CG2-CD2 3.95Å
573V97.7Very high95.6Very high0 Ų033.8 Ų33.80%018%0.181CC..EExtended strand (participates in β ladder)trans-115.5130.8176.5-174.90000109.3R546 A564 T565 W575 Q583 V584 V585R546-V573 HydrophobicContact CB-CG2 4.34Å; R546-V573 HydrophobicContact CG-CG2 4.12Å; A564-V573 CarbonylContact C-O 3.59Å; A564-V573 WeakPolarHBondContact CA-O 3.38Å; T565-V573 PolarHBondContact N-O 2.83Å; T565-V573 PolarHBondContact O-N 3.21Å; V573-W575 HydrophobicContact CB-CZ2 3.87Å; V573-W575 HydrophobicContact CG1-CD2 3.88Å; V573-W575 HydrophobicContact CG1-CE3 4.3Å; V573-W575 HydrophobicContact CG1-CH2 3.95Å; V573-W575 HydrophobicContact CG1-CZ2 3.41Å; V573-W575 VanDerWaalsContact CG1-CZ2 3.41Å; V573-W575 HydrophobicContact CG1-CZ3 4.34Å; V573-W575 HydrophobicContact CG2-CZ2 4.49Å; V573-Q583 HydrophobicContact CG1-CB 3.76Å; V573-Q583 HydrophobicContact CG1-CG 3.95Å; V573-V584 WeakPolarHBondContact CA-O 3.4Å; V573-V585 HydrophobicContact CG1-CG2 4.4Å; V573-V585 HydrophobicContact CG2-CG1 4.34Å; V573-V585 HydrophobicContact CG2-CG2 4.29Å
574I97.9Very high95.5Very high8 Ų835.7 Ų35.74%0.04119%0.192CC..EExtended strand (participates in β ladder)trans-104.3123173.5-44.4-58.4000108.3R562 L563 A564 I572 Q583 V584 L586 W600 L606 V620R562-I574 HydrophobicContact CB-CG2 4.35Å; L563-I574 CarbonylContact O-C 3.55Å; L563-I574 WeakPolarHBondContact O-CA 3.3Å; A564-I574 HydrophobicContact CB-CD1 3.61Å; I572-I574 HydrophobicContact CG2-CD1 3.96Å; I574-Q583 VanDerWaalsContact O-CA 3.3Å; I574-Q583 WeakPolarHBondContact O-CA 3.43Å; I574-V584 HydrophobicContact CB-CB 4.12Å; I574-V584 HydrophobicContact CG1-CB 4.36Å; I574-V584 PolarHBondContact N-O 2.95Å; I574-V584 PolarHBondContact O-N 2.91Å; I574-L586 HydrophobicContact CG1-CD1 4.16Å; I574-W600 HydrophobicContact CD1-CH2 4.39Å; I574-W600 HydrophobicContact CD1-CZ2 4.25Å; I574-W600 HydrophobicContact CG2-CH2 3.85Å; I574-W600 HydrophobicContact CG2-CZ2 4.07Å; I574-L606 HydrophobicContact CD1-CD2 3.51Å; I574-V620 HydrophobicContact CG1-CB 4.38Å; I574-V620 HydrophobicContact CG1-CG1 4.12Å
575W96.6Very high95.4Very high5 Ų537.2 Ų37.22%0.01920%0.201CC..EExtended strand (participates in β ladder)trans-105.7144.8178.8-44.989.7000109.4I519 W544 R546 R562 L563 T565 V573 Q583I519-W575 HydrophobicContact CD1-CD2 4.21Å; I519-W575 HydrophobicContact CD1-CH2 4.08Å; I519-W575 HydrophobicContact CD1-CZ2 3.24Å; W544-W575 HydrophobicContact CB-CD2 4.26Å; W544-W575 HydrophobicContact CB-CE3 3.73Å; W544-W575 HydrophobicContact CB-CH2 4.05Å; W544-W575 HydrophobicContact CB-CZ3 3.61Å; W544-W575 AromaticContact CD1-CE3 3.72Å; W544-W575 HydrophobicContact CD2-CB 3.89Å; W544-W575 AromaticContact CD2-CD2 3.92Å; W544-W575 HydrophobicContact CD2-CD2 3.92Å; W544-W575 AromaticContact CD2-CE3 3.68Å; W544-W575 HydrophobicContact CD2-CE3 3.68Å; W544-W575 HydrophobicContact CD2-CG 4.02Å; W544-W575 HydrophobicContact CD2-CZ3 4.46Å; W544-W575 HydrophobicContact CE3-CB 3.65Å; W544-W575 AromaticContact CE3-CD2 4Å; W544-W575 HydrophobicContact CE3-CD2 4Å; W544-W575 HydrophobicContact CE3-CE3 4.25Å; W544-W575 AromaticContact CE3-CG 3.73Å; W544-W575 HydrophobicContact CE3-CG 3.73Å; W544-W575 HydrophobicContact CG-CD2 4.06Å; W544-W575 AromaticContact CG-CE3 3.43Å; W544-W575 HydrophobicContact CG-CE3 3.43Å; W544-W575 VanDerWaalsContact CG-CE3 3.43Å; W544-W575 AromaticContact CG-CZ3 3.76Å; W544-W575 HydrophobicContact CG-CZ3 3.76Å; W544-W575 HydrophobicContact CH2-CB 3.43Å; W544-W575 VanDerWaalsContact CH2-CB 3.43Å; W544-W575 HydrophobicContact CH2-CG 4.39Å; W544-W575 HydrophobicContact CZ2-CB 3.68Å; W544-W575 HydrophobicContact CZ3-CB 3.42Å; W544-W575 VanDerWaalsContact CZ3-CB 3.42Å; W544-W575 AromaticContact CZ3-CG 3.93Å; W544-W575 HydrophobicContact CZ3-CG 3.93Å; R546-W575 HydrophobicContact CB-CH2 3.47Å; R546-W575 VanDerWaalsContact CB-CH2 3.47Å; R546-W575 HydrophobicContact CB-CZ2 4.04Å; R546-W575 HydrophobicContact CB-CZ3 4.37Å; R562-W575 WeakPolarHBondContact CA-O 3.44Å; L563-W575 HydrophobicContact CB-CB 4.26Å; L563-W575 PolarHBondContact N-O 2.95Å; L563-W575 VanDerWaalsContact O-CD1 3.28Å; L563-W575 PolarHBondContact O-N 2.88Å; T565-W575 PolarHBondContact OG1-NE1 2.88Å; V573-W575 HydrophobicContact CB-CZ2 3.87Å; V573-W575 HydrophobicContact CG1-CD2 3.88Å; V573-W575 HydrophobicContact CG1-CE3 4.3Å; V573-W575 HydrophobicContact CG1-CH2 3.95Å; V573-W575 HydrophobicContact CG1-CZ2 3.41Å; V573-W575 VanDerWaalsContact CG1-CZ2 3.41Å; V573-W575 HydrophobicContact CG1-CZ3 4.34Å; V573-W575 HydrophobicContact CG2-CZ2 4.49Å; W575-Q583 HydrophobicContact CE3-CB 3.99Å; W575-Q583 HydrophobicContact CZ3-CB 4.18Å; W575-Q583 HydrophobicContact CZ3-CG 4.41Å
576S94.8Very high95.3Very high19 Ų1937.2 Ų37.213%0.13320%0.201CC..EExtended strand (participates in β ladder)trans-118.2131.5177.7176.10000110.1W544 D578 E579 P580W544-S576 WeakPolarHBondContact CZ2-O 3.37Å; S576-D578 VanDerWaalsContact C-N 3.27Å; S576-D578 PolarHBondContact OG-N 2.83Å; S576-D578 VanDerWaalsContact OG-N 3.09Å; S576-E579 CarbonylContact O-C 3.53Å; S576-E579 VanDerWaalsContact O-C 3.31Å; S576-E579 PolarHBondContact OG-N 3.17Å; S576-E579 VanDerWaalsContact OG-N 3.09Å; S576-P580 WeakPolarHBondContact O-CA 3.48Å
577L93.4Very high95.1Very high32 Ų3244.7 Ų44.717%0.16823%0.234CC..SBendtrans-74-20.6169.7-65.1-177.6000112.9L521 W544 W556 G560 R561L521-L577 HydrophobicContact CD1-CD2 3.35Å; W544-L577 HydrophobicContact CH2-CD2 3.61Å; W544-L577 HydrophobicContact CH2-CG 4.38Å; W544-L577 HydrophobicContact CZ2-CD2 4.06Å; W556-L577 HydrophobicContact CH2-CD1 4.33Å; W556-L577 HydrophobicContact CZ3-CD1 3.92Å; W556-L577 HydrophobicContact CZ3-CG 4.35Å; G560-L577 VanDerWaalsContact O-CD1 3.3Å; G560-L577 WeakPolarHBondContact O-CD1 3.18Å; R561-L577 VanDerWaalsContact CZ-CB 3.47Å; R561-L577 PolarHBondContact NH2-O 3.23Å; R561-L577 PolarHBondContact O-N 2.72Å
578D93.1Very high94.8Very high105 Ų10547.6 Ų47.656%0.56126%0.258SS*.SBendtrans-82.4-33.8177.3-58.2-56.6000111.3R561 S576R561-D578 IonicContact CZ-OD1 3.74Å; R561-D578 VanDerWaalsContact CZ-OD1 3.3Å; R561-D578 IonicContact NE-OD1 3.91Å; R561-D578 PolarHBondContact NE-OD1 3.06Å; R561-D578 VanDerWaalsContact NE-OD1 3.14Å; R561-D578 IonicContact NE-OD2 2.86Å; R561-D578 IonicContact NH2-OD1 3.94Å; R561-D578 PolarHBondContact NH2-OD1 3.13Å; R561-D578 IonicContact NH2-OD2 3.17Å; S576-D578 VanDerWaalsContact C-N 3.27Å; S576-D578 PolarHBondContact OG-N 2.83Å; S576-D578 VanDerWaalsContact OG-N 3.09Å
579E93.3Very high94.7Very high94 Ų9444.3 Ų44.344%0.43924%0.241SC..SBendtrans-128.871.8175.3-59.6-171.2122.600111.2S576 S581 K582S576-E579 CarbonylContact O-C 3.53Å; S576-E579 VanDerWaalsContact O-C 3.31Å; S576-E579 PolarHBondContact OG-N 3.17Å; S576-E579 VanDerWaalsContact OG-N 3.09Å; E579-S581 PolarHBondContact O-N 2.95Å; E579-K582 HydrophobicContact CB-CB 4.09Å; E579-K582 HydrophobicContact CB-CD 4.33Å; E579-K582 HydrophobicContact CB-CG 4.44Å; E579-K582 PolarHBondContact O-N 2.8Å; E579-K582 IonicContact OE1-NZ 3.69Å; E579-K582 PolarHBondContact OE1-NZ 2.95Å; E579-K582 IonicContact OE2-NZ 3.72Å
580P92.5Very high94.6Very high32 Ų3242.5 Ų42.521%0.20823%0.231CC..THydrogen-bonded Turntrans-57.9-24.8-173-29.637.8000115.8L540 E542 W544 S576L540-P580 HydrophobicContact CD1-CB 4.27Å; L540-P580 HydrophobicContact CD1-CG 3.98Å; L540-P580 HydrophobicContact CD2-CB 4.37Å; E542-P580 HydrophobicContact CB-CB 3.95Å; E542-P580 HydrophobicContact CG-CB 3.75Å; W544-P580 PolarHBondContact NE1-O 2.9Å; S576-P580 WeakPolarHBondContact O-CA 3.48Å
581S90.4Very high94.5Very high89 Ų8943.4 Ų43.462%0.62224%0.237SC*.THydrogen-bonded Turntrans-87.7-6.8179.258.30000114E579 Q583E579-S581 PolarHBondContact O-N 2.95Å; S581-Q583 PolarHBondContact O-OE1 2.78Å
582K91.5Very high94.2Very high125 Ų12548.3 Ų48.354%0.54326%0.26SS..  trans-115.3100.4-179.4-64.7-176.3-168.4163.60110.6E579E579-K582 HydrophobicContact CB-CB 4.09Å; E579-K582 HydrophobicContact CB-CD 4.33Å; E579-K582 HydrophobicContact CB-CG 4.44Å; E579-K582 PolarHBondContact O-N 2.8Å; E579-K582 IonicContact OE1-NZ 3.69Å; E579-K582 PolarHBondContact OE1-NZ 2.95Å; E579-K582 IonicContact OE2-NZ 3.72Å
583Q93.4Very high94Very high66 Ų6649.1 Ų49.131%0.30827%0.265SS..  trans-97.5144.9172.769.6-82.75700112R546 V573 I574 W575 S581 V585R546-Q583 HydrophobicContact CG-CG 4.38Å; V573-Q583 HydrophobicContact CG1-CB 3.76Å; V573-Q583 HydrophobicContact CG1-CG 3.95Å; I574-Q583 VanDerWaalsContact O-CA 3.3Å; I574-Q583 WeakPolarHBondContact O-CA 3.43Å; W575-Q583 HydrophobicContact CE3-CB 3.99Å; W575-Q583 HydrophobicContact CZ3-CB 4.18Å; W575-Q583 HydrophobicContact CZ3-CG 4.41Å; S581-Q583 PolarHBondContact O-OE1 2.78Å; Q583-V585 HydrophobicContact CG-CG2 3.97Å
584V95.9Very high93.8Very high41 Ų4151.4 Ų51.425%0.24828%0.277CS..EExtended strand (participates in β ladder)trans-96.7125.2169.5-175.80000108.1Y2 V573 I574 L586Y2-V584 HydrophobicContact CD1-CG1 3.76Å; Y2-V584 HydrophobicContact CG-CG1 4.43Å; V573-V584 WeakPolarHBondContact CA-O 3.4Å; I574-V584 HydrophobicContact CB-CB 4.12Å; I574-V584 HydrophobicContact CG1-CB 4.36Å; I574-V584 PolarHBondContact N-O 2.95Å; I574-V584 PolarHBondContact O-N 2.91Å; V584-L586 HydrophobicContact CG1-CD1 4.03Å
585V96.2Very high93.7Very high31 Ų3151 Ų5119%0.18828%0.275CS..EExtended strand (participates in β ladder)trans-112.9112.5-177.6-175.20000109.9Y2 R546 V573 Q583 K587Y2-V585 WeakPolarHBondContact CE1-O 3.38Å; R546-V585 HydrophobicContact CG-CG2 4.14Å; V573-V585 HydrophobicContact CG1-CG2 4.4Å; V573-V585 HydrophobicContact CG2-CG1 4.34Å; V573-V585 HydrophobicContact CG2-CG2 4.29Å; Q583-V585 HydrophobicContact CG-CG2 3.97Å; V585-K587 HydrophobicContact CG1-CG 3.92Å; V585-K587 PolarHBondContact O-N 3.4Å
586L95.8Very high93.8Very high0 Ų051.8 Ų51.80%028%0.281CS..EExtended strand (participates in β ladder)trans-83.689169.9-71.760.2000107.1Y2 S571 I572 I574 V584 A589 W618 V620Y2-L586 HydrophobicContact CD1-CD1 3.92Å; Y2-L586 HydrophobicContact CD1-CG 4.14Å; Y2-L586 HydrophobicContact CD2-CD1 4.29Å; Y2-L586 HydrophobicContact CD2-CG 3.73Å; Y2-L586 HydrophobicContact CE1-CD1 4.48Å; Y2-L586 HydrophobicContact CE1-CG 4.42Å; Y2-L586 HydrophobicContact CE2-CB 4.4Å; Y2-L586 HydrophobicContact CE2-CG 4.04Å; Y2-L586 HydrophobicContact CG-CD1 3.81Å; Y2-L586 HydrophobicContact CG-CG 3.78Å; S571-L586 WeakPolarHBondContact CA-O 3.33Å; I572-L586 HydrophobicContact CB-CB 4.14Å; I572-L586 HydrophobicContact CB-CD2 4.27Å; I572-L586 HydrophobicContact CG2-CD2 4.45Å; I572-L586 PolarHBondContact N-O 3.41Å; I572-L586 VanDerWaalsContact N-O 3.16Å; I572-L586 PolarHBondContact O-N 3.21Å; I574-L586 HydrophobicContact CG1-CD1 4.16Å; V584-L586 HydrophobicContact CG1-CD1 4.03Å; L586-A589 HydrophobicContact CB-CB 4.04Å; L586-W618 HydrophobicContact CD2-CB 4.02Å; L586-W618 HydrophobicContact CD2-CD2 3.37Å; L586-W618 HydrophobicContact CD2-CE3 3.55Å; L586-W618 HydrophobicContact CD2-CG 3.59Å; L586-W618 HydrophobicContact CD2-CZ2 4.39Å; L586-W618 HydrophobicContact CD2-CZ3 4.13Å; L586-W618 HydrophobicContact CG-CD2 4.48Å; L586-W618 HydrophobicContact CG-CE3 4.22Å; L586-W618 HydrophobicContact CG-CZ3 4.5Å; L586-V620 HydrophobicContact CD1-CG1 4.27Å
587K92.6Very high93.8Very high158 Ų15851 Ų5169%0.68728%0.275SS*.THydrogen-bonded Turntrans-67.1135.5179-67.1-176.1-180179.40109.7V585 A589V585-K587 HydrophobicContact CG1-CG 3.92Å; V585-K587 PolarHBondContact O-N 3.4Å; K587-A589 PolarHBondContact O-N 3.22Å
588A91.1Very high94.1Very high60 Ų6049.5 Ų49.550%0.49627%0.268SS..THydrogen-bonded Turntrans49.341.5-178.900000113S570 H590 P591S570-A588 CarbonylContact O-C 3.55Å; S570-A588 WeakPolarHBondContact O-CA 3.33Å; A588-H590 PolarHBondContact O-N 2.88Å; A588-P591 HydrophobicContact CB-CG 4.37Å; A588-P591 VanDerWaalsContact O-CD 3.29Å; A588-P591 WeakPolarHBondContact O-CD 3.36Å; A588-P591 WeakPolarHBondContact O-CG 3.38Å
589A95.2Very high94.2Very high0 Ų044.8 Ų44.80%024%0.243CC..SBendtrans-53.4-38176.900000111.9S570 I572 L586 K587 R616 W618S570-A589 PolarHBondContact O-N 2.92Å; I572-A589 HydrophobicContact CB-CB 4.26Å; I572-A589 HydrophobicContact CD1-CB 3.64Å; I572-A589 HydrophobicContact CG1-CB 3.77Å; L586-A589 HydrophobicContact CB-CB 4.04Å; K587-A589 PolarHBondContact O-N 3.22Å; A589-R616 WeakPolarHBondContact O-CD 3.44Å; A589-R616 PolarHBondContact O-NE 3.27Å; A589-R616 PolarHBondContact O-NH1 2.93Å; A589-W618 HydrophobicContact CB-CH2 4.08Å; A589-W618 HydrophobicContact CB-CZ2 3.71Å; A589-W618 WeakPolarHBondContact O-CZ2 3.45Å
590H95.4Very high94.4Very high0 Ų041 Ų410%022%0.224CC..SBendtrans-130.188.5169.2-72.9-99.9000110.7S570 A588 M592 S593 S608 A610 D612 S614 R616S570-H590 WeakPolarHBondContact CB-O 3.38Å; S570-H590 PolarHBondContact O-N 2.82Å; S570-H590 PolarHBondContact OG-O 2.7Å; A588-H590 PolarHBondContact O-N 2.88Å; H590-M592 PolarHBondContact O-N 3.31Å; H590-S593 PolarHBondContact O-N 3.27Å; H590-S593 VanDerWaalsContact O-O 3.11Å; H590-S608 PolarHBondContact NE2-OG 2.91Å; H590-A610 HydrophobicContact CB-CB 3.6Å; H590-A610 WeakPolarHBondContact ND1-CB 3.45Å; H590-D612 IonicContact CE1-OD1 4Å; H590-D612 IonicContact CG-OD2 3.49Å; H590-D612 IonicContact ND1-OD1 3.39Å; H590-D612 PolarHBondContact ND1-OD1 3.25Å; H590-D612 IonicContact ND1-OD2 2.71Å; H590-D612 PolarHBondContact ND1-OD2 2.82Å; H590-S614 PolarHBondContact CE1-OG 3.24Å; H590-S614 VanDerWaalsContact CE1-OG 3.3Å; H590-S614 PolarHBondContact ND1-OG 2.78Å; H590-R616 VanDerWaalsContact CA-NH1 3.3Å; H590-R616 PolarHBondContact CE1-NH1 3Å; H590-R616 VanDerWaalsContact CE1-NH1 3.34Å; H590-R616 PolarHBondContact ND1-NH1 2.9Å
591P92.2Very high94.6Very high33 Ų3341.2 Ų41.221%0.21423%0.225CC..THydrogen-bonded Turntrans-52.6132.4-171.6-27.735.8000113.2T54 A588 S593T54-P591 HydrophobicContact CG2-CG 4.41Å; T54-P591 WeakPolarHBondContact OG1-CB 3.41Å; T54-P591 WeakPolarHBondContact OG1-CG 3.48Å; A588-P591 HydrophobicContact CB-CG 4.37Å; A588-P591 VanDerWaalsContact O-CD 3.29Å; A588-P591 WeakPolarHBondContact O-CD 3.36Å; A588-P591 WeakPolarHBondContact O-CG 3.38Å; P591-S593 PolarHBondContact O-N 2.85Å; P591-S593 VanDerWaalsContact O-N 3.09Å; P591-S593 PolarHBondContact O-OG 2.95Å
592M90.7Very high94.8Very high117 Ų11738.7 Ų38.758%0.57621%0.208SC*.THydrogen-bonded Turntrans55.922.9179.5-53.9177.562.800114.3S570 H590S570-M592 PolarHBondContact OG-N 3.49Å; H590-M592 PolarHBondContact O-N 3.31Å
593S94.1Very high95Very high17 Ų1735.6 Ų35.612%0.11920%0.197CC..SBendtrans-139.6143.4-171.5-64.20000112.2S570 H590 P591 D612S570-S593 WeakPolarHBondContact CA-O 3.37Å; S570-S593 PolarHBondContact OG-N 3.13Å; S570-S593 PolarHBondContact OG-O 2.86Å; H590-S593 PolarHBondContact O-N 3.27Å; H590-S593 VanDerWaalsContact O-O 3.11Å; P591-S593 PolarHBondContact O-N 2.85Å; P591-S593 VanDerWaalsContact O-N 3.09Å; P591-S593 PolarHBondContact O-OG 2.95Å; S593-D612 WeakPolarHBondContact OG-CB 3.47Å
594N94.1Very high95.1Very high47 Ų4735.1 Ų35.125%0.25120%0.197SC..  trans-78.1128.7179.9-51.2-5.2000109I568 A610 H611I568-N594 HydrophobicContact CG1-CB 4.45Å; N594-A610 WeakPolarHBondContact O-CA 3.32Å; N594-A610 WeakPolarHBondContact O-CB 2.99Å; N594-H611 PolarHBondContact O-N 3.42Å
595S96.5Very high95.2Very high0 Ų038 Ų380%020%0.203CC..EExtended strand (participates in β ladder)trans-65.3137.7168.7-60.30000109.7T552 S567T552-S595 WeakPolarHBondContact CB-O 3.44Å; T552-S595 PolarHBondContact OG1-O 3.31Å; S567-S595 PolarHBondContact O-N 2.91Å
596T96.9Very high95.2Very high21 Ų2136.5 Ų36.513%0.12919%0.194CC..EExtended strand (participates in β ladder)trans-126.2-22.2-175.753.80000114.3I327 S609 A610 H611I327-T596 VanDerWaalsContact O-CB 3.31Å; I327-T596 WeakPolarHBondContact O-CB 3.5Å; I327-T596 VanDerWaalsContact O-CG2 3.29Å; I327-T596 WeakPolarHBondContact O-CG2 3.49Å; I327-T596 PolarHBondContact O-OG1 3.42Å; T596-S609 PolarHBondContact N-O 3.43Å; T596-S609 PolarHBondContact OG1-O 3.04Å; T596-S609 PolarHBondContact OG1-OG 3.14Å; T596-A610 WeakPolarHBondContact OG1-CA 3.44Å; T596-H611 WeakPolarHBondContact CG2-CD2 3.37Å; T596-H611 WeakPolarHBondContact CG2-NE2 3.5Å
597G96.3Very high95.3Very high2 Ų236.6 Ų36.62%0.02119%0.194CC..EExtended strand (participates in β ladder)trans-146.9139.1179.800000110.7S608 S609G597-S608 CarbonylContact O-C 3.54Å; G597-S608 WeakPolarHBondContact O-CA 3.33Å; G597-S609 WeakPolarHBondContact CA-OG 3.15Å; G597-S609 PolarHBondContact N-O 3.03Å; G597-S609 PolarHBondContact N-OG 3.21Å; G597-S609 PolarHBondContact O-N 2.92Å
598L98.2Very high95.6Very high2 Ų229.1 Ų29.11%0.0116%0.162CC..EExtended strand (participates in β ladder)trans-131.9132172.7-68.5175.6000107.8S555 A564 I572 L606 L607S555-L598 VanDerWaalsContact CB-O 3.23Å; S555-L598 WeakPolarHBondContact CB-O 3.47Å; S555-L598 PolarHBondContact OG-O 2.95Å; A564-L598 HydrophobicContact CB-CD1 3.92Å; I572-L598 HydrophobicContact CD1-CD2 3.79Å; I572-L598 HydrophobicContact CG1-CD2 4.16Å; I572-L598 HydrophobicContact CG2-CD1 4.44Å; I572-L598 HydrophobicContact CG2-CD2 4.2Å; L598-L606 HydrophobicContact CB-CD1 4.32Å; L598-L606 HydrophobicContact CD2-CD1 4.41Å; L598-L606 HydrophobicContact CD2-CD2 4.21Å; L598-L606 HydrophobicContact CD2-CG 4.44Å; L598-L607 WeakPolarHBondContact CA-O 3.42Å
599C97Very high95.9Very high6 Ų626.3 Ų26.34%0.04114%0.139CC..EExtended strand (participates in β ladder)trans-145.7124.7178.5-54.10000110A330 R331 F332 L607A330-C599 PolarHBondContact O-SG 3.04Å; A330-C599 VanDerWaalsContact O-SG 3.39Å; R331-C599 WeakPolarHBondContact CA-SG 3.32Å; F332-C599 HydrophobicContact CB-CB 3.69Å; C599-L607 HydrophobicContact CB-CB 4.31Å; C599-L607 PolarHBondContact N-O 2.79Å; C599-L607 WeakPolarHBondContact O-CB 3.17Å; C599-L607 PolarHBondContact O-N 2.93Å
600W97.2Very high96.1Very high13 Ų1326.3 Ų26.35%0.04914%0.139CC..EExtended strand (participates in β ladder)trans-80.9133.5173.3-65.185.1000110.9S555 P558 R562 A564 I574 S602 D603 L606 V620S555-W600 PolarHBondContact O-NE1 3.18Å; P558-W600 HydrophobicContact CG-CB 4.33Å; R562-W600 HydrophobicContact CB-CH2 3.98Å; R562-W600 HydrophobicContact CB-CZ2 3.97Å; A564-W600 HydrophobicContact CB-CZ2 3.89Å; I574-W600 HydrophobicContact CD1-CH2 4.39Å; I574-W600 HydrophobicContact CD1-CZ2 4.25Å; I574-W600 HydrophobicContact CG2-CH2 3.85Å; I574-W600 HydrophobicContact CG2-CZ2 4.07Å; W600-S602 VanDerWaalsContact CE3-O 3.3Å; W600-D603 WeakPolarHBondContact CZ3-O 3.45Å; W600-L606 HydrophobicContact CD2-CB 4.45Å; W600-L606 HydrophobicContact CD2-CD1 3.92Å; W600-L606 HydrophobicContact CE3-CB 4.26Å; W600-L606 HydrophobicContact CG-CD1 3.97Å; W600-L606 HydrophobicContact CZ3-CB 4.46Å; W600-V620 HydrophobicContact CH2-CG2 3.64Å; W600-V620 HydrophobicContact CZ3-CG2 3.47Å; W600-V620 VanDerWaalsContact CZ3-CG2 3.47Å
601V95.5Very high96.1Very high37 Ų3729.1 Ų29.122%0.22415%0.152CC..EExtended strand (participates in β ladder)trans-90.9-38.4173.4-179.80000110.1F332 I353 R605 L607F332-V601 HydrophobicContact CD2-CG2 4.45Å; F332-V601 HydrophobicContact CE1-CB 4.43Å; F332-V601 HydrophobicContact CE1-CG1 4.07Å; F332-V601 HydrophobicContact CE1-CG2 4.41Å; F332-V601 HydrophobicContact CE2-CG2 4.35Å; F332-V601 HydrophobicContact CZ-CG1 3.97Å; F332-V601 HydrophobicContact CZ-CG2 4.32Å; I353-V601 HydrophobicContact CD1-CG1 3.74Å; I353-V601 HydrophobicContact CD1-CG2 4.07Å; V601-R605 HydrophobicContact CB-CB 4.28Å; V601-R605 PolarHBondContact N-O 2.86Å; V601-L607 HydrophobicContact CG2-CD1 3.32Å; V601-L607 HydrophobicContact CG2-CG 3.7Å
602S95.4Very high96.2Very high36 Ų3628.5 Ų28.525%0.25215%0.147SC..EExtended strand (participates in β ladder)trans-146177.2175.255.30000108.1W600 D604 R605W600-S602 VanDerWaalsContact CE3-O 3.3Å; S602-D604 PolarHBondContact O-N 2.9Å; S602-D604 VanDerWaalsContact O-N 3.16Å; S602-D604 PolarHBondContact OG-OD1 3.23Å; S602-R605 PolarHBondContact O-N 2.55Å; S602-R605 WeakPolarHBondContact OG-CB 3.25Å; S602-R605 PolarHBondContact OG-N 3.28Å
603D95.7Very high96.4Very high61 Ų6123 Ų2333%0.32612%0.12SC..THydrogen-bonded Turntrans-66.5-14178.5-65.5-36.7000114.2P558 N559 R562 W600P558-D603 VanDerWaalsContact CD-OD1 3.24Å; P558-D603 WeakPolarHBondContact CD-OD1 3.27Å; N559-D603 WeakPolarHBondContact CB-OD1 3.48Å; N559-D603 PolarHBondContact N-OD1 3Å; N559-D603 PolarHBondContact ND2-OD1 3.46Å; N559-D603 PolarHBondContact ND2-OD2 2.86Å; N559-D603 PolarHBondContact OD1-OD1 2.84Å; R562-D603 PolarHBondContact NH1-O 3.16Å; R562-D603 VanDerWaalsContact NH1-O 3.17Å; W600-D603 WeakPolarHBondContact CZ3-O 3.45Å
604D95.6Very high96.6Very high56 Ų5622.2 Ų22.230%0.29911%0.114SC..THydrogen-bonded Turntrans-116.2-5.1-179.875.3-35.7000114.3S602 R619 V620S602-D604 PolarHBondContact O-N 2.9Å; S602-D604 VanDerWaalsContact O-N 3.16Å; S602-D604 PolarHBondContact OG-OD1 3.23Å; D604-R619 CarbonylContact O-C 3.6Å; D604-R619 VanDerWaalsContact O-CA 3.29Å; D604-R619 WeakPolarHBondContact O-CA 3.3Å; D604-R619 IonicContact OD2-NE 2.83Å; D604-V620 PolarHBondContact O-N 2.85Å
605R96.8Very high96.7Very high100 Ų10020 Ų2038%0.37710%0.103SC..EExtended strand (participates in β ladder)trans-123.9123.5179.8-64.8-175-168.4-135.77.6112.8E5 V601 S602 W618E5-R605 IonicContact OE1-CZ 3.2Å; E5-R605 IonicContact OE1-NH1 2.67Å; E5-R605 PolarHBondContact OE1-NH1 2.72Å; E5-R605 IonicContact OE1-NH2 3.05Å; E5-R605 IonicContact OE2-CZ 2.93Å; E5-R605 IonicContact OE2-NE 2.85Å; E5-R605 IonicContact OE2-NH1 3.88Å; E5-R605 PolarHBondContact OE2-NH1 2.84Å; V601-R605 HydrophobicContact CB-CB 4.28Å; V601-R605 PolarHBondContact N-O 2.86Å; S602-R605 PolarHBondContact O-N 2.55Å; S602-R605 WeakPolarHBondContact OG-CB 3.25Å; S602-R605 PolarHBondContact OG-N 3.28Å; R605-W618 CarbonylContact C-O 3.39Å; R605-W618 VanDerWaalsContact CA-O 3.29Å; R605-W618 WeakPolarHBondContact CA-O 3.27Å
606L98Very high96.8Very high0 Ų020.5 Ų20.50%011%0.105CC..EExtended strand (participates in β ladder)trans-116129.9-179.7179.167.7000110.6A564 I572 I574 L598 W600 W618A564-L606 HydrophobicContact CB-CD1 3.99Å; A564-L606 HydrophobicContact CB-CD2 3.75Å; I572-L606 HydrophobicContact CG2-CD2 3.95Å; I574-L606 HydrophobicContact CD1-CD2 3.51Å; L598-L606 HydrophobicContact CB-CD1 4.32Å; L598-L606 HydrophobicContact CD2-CD1 4.41Å; L598-L606 HydrophobicContact CD2-CD2 4.21Å; L598-L606 HydrophobicContact CD2-CG 4.44Å; W600-L606 HydrophobicContact CD2-CB 4.45Å; W600-L606 HydrophobicContact CD2-CD1 3.92Å; W600-L606 HydrophobicContact CE3-CB 4.26Å; W600-L606 HydrophobicContact CG-CD1 3.97Å; W600-L606 HydrophobicContact CZ3-CB 4.46Å; L606-W618 HydrophobicContact CB-CB 4.49Å; L606-W618 PolarHBondContact N-O 3.49Å; L606-W618 PolarHBondContact O-N 2.65Å
607L98Very high96.8Very high2 Ų220 Ų201%0.0110%0.101CC..EExtended strand (participates in β ladder)trans-90.7137.2165.2-71.5158.8000109.6F332 L339 I353 L598 C599 V601 I615 R616 I617F332-L607 HydrophobicContact CB-CD1 4.43Å; F332-L607 HydrophobicContact CD2-CD1 3.8Å; F332-L607 HydrophobicContact CE2-CD1 4.4Å; F332-L607 HydrophobicContact CG-CD1 4.28Å; L339-L607 HydrophobicContact CB-CD1 4.29Å; L339-L607 HydrophobicContact CD1-CD1 4.16Å; L339-L607 HydrophobicContact CD2-CD1 4.26Å; L339-L607 HydrophobicContact CD2-CD2 4.24Å; L339-L607 HydrophobicContact CG-CD1 4.47Å; I353-L607 HydrophobicContact CG2-CD1 4.09Å; I353-L607 HydrophobicContact CG2-CD2 4.19Å; L598-L607 WeakPolarHBondContact CA-O 3.42Å; C599-L607 HydrophobicContact CB-CB 4.31Å; C599-L607 PolarHBondContact N-O 2.79Å; C599-L607 WeakPolarHBondContact O-CB 3.17Å; C599-L607 PolarHBondContact O-N 2.93Å; V601-L607 HydrophobicContact CG2-CD1 3.32Å; V601-L607 HydrophobicContact CG2-CG 3.7Å; L607-I615 HydrophobicContact CD2-CG2 3.89Å; L607-R616 CarbonylContact C-O 3.56Å; L607-R616 WeakPolarHBondContact CA-O 3.42Å; L607-I617 HydrophobicContact CD2-CB 4.48Å; L607-I617 HydrophobicContact CD2-CD1 3.98Å; L607-I617 HydrophobicContact CD2-CG1 3.27Å; L607-I617 HydrophobicContact CG-CG1 4.31Å
608S98.3Very high96.8Very high2 Ų220.5 Ų20.51%0.01410%0.102CC..EExtended strand (participates in β ladder)trans-127.3144.9169.167.30000111.8H590 G597 I615 R616 W618H590-S608 PolarHBondContact NE2-OG 2.91Å; G597-S608 CarbonylContact O-C 3.54Å; G597-S608 WeakPolarHBondContact O-CA 3.33Å; S608-I615 CarbonylContact O-C 3.59Å; S608-I615 VanDerWaalsContact O-CA 3.23Å; S608-I615 WeakPolarHBondContact O-CA 3.24Å; S608-R616 PolarHBondContact N-O 3.37Å; S608-R616 PolarHBondContact O-N 2.89Å; S608-W618 PolarHBondContact OG-NE1 3.28Å
609S98Very high96.8Very high1 Ų126.8 Ų26.81%0.00713%0.126CC..EExtended strand (participates in β ladder)trans-126.3155.5170.268.20000110.6A330 T596 G597 S614A330-S609 WeakPolarHBondContact CB-OG 3.27Å; T596-S609 PolarHBondContact N-O 3.43Å; T596-S609 PolarHBondContact OG1-O 3.04Å; T596-S609 PolarHBondContact OG1-OG 3.14Å; G597-S609 WeakPolarHBondContact CA-OG 3.15Å; G597-S609 PolarHBondContact N-O 3.03Å; G597-S609 PolarHBondContact N-OG 3.21Å; G597-S609 PolarHBondContact O-N 2.92Å; S609-S614 WeakPolarHBondContact CA-O 3.13Å
610A97.5Very high96.6Very high0 Ų027.6 Ų27.60%013%0.13CC..EExtended strand (participates in β ladder)trans-148.1177.418000000113.8I327 H590 N594 T596 D612 G613 S614I327-A610 PolarHBondContact N-O 3Å; H590-A610 HydrophobicContact CB-CB 3.6Å; H590-A610 WeakPolarHBondContact ND1-CB 3.45Å; N594-A610 WeakPolarHBondContact O-CA 3.32Å; N594-A610 WeakPolarHBondContact O-CB 2.99Å; T596-A610 WeakPolarHBondContact OG1-CA 3.44Å; A610-D612 PolarHBondContact O-N 2.94Å; A610-G613 PolarHBondContact O-N 2.88Å; A610-S614 PolarHBondContact N-O 2.79Å
611H96.1Very high96.6Very high59 Ų5928.3 Ų28.327%0.27313%0.134SC..THydrogen-bonded Turntrans-63.7-16.4171.4-74.7-177.3000114.1H326 N594 T596 G613H326-H611 HydrophobicContact CB-CB 4.34Å; H326-H611 PolarHBondContact ND1-O 2.92Å; N594-H611 PolarHBondContact O-N 3.42Å; T596-H611 WeakPolarHBondContact CG2-CD2 3.37Å; T596-H611 WeakPolarHBondContact CG2-NE2 3.5Å; H611-G613 PolarHBondContact O-N 2.84Å; H611-G613 VanDerWaalsContact O-N 3.13Å
612D94.8Very high96.6Very high20 Ų2027.8 Ų27.811%0.10713%0.13CC..THydrogen-bonded Turntrans-64.4-12.6168.558.417.3000112.3P10 H590 S593 A610 S614 R616P10-D612 WeakPolarHBondContact CG-O 3.43Å; H590-D612 IonicContact CE1-OD1 4Å; H590-D612 IonicContact CG-OD2 3.49Å; H590-D612 IonicContact ND1-OD1 3.39Å; H590-D612 PolarHBondContact ND1-OD1 3.25Å; H590-D612 IonicContact ND1-OD2 2.71Å; H590-D612 PolarHBondContact ND1-OD2 2.82Å; S593-D612 WeakPolarHBondContact OG-CB 3.47Å; A610-D612 PolarHBondContact O-N 2.94Å; D612-S614 VanDerWaalsContact C-N 3.25Å; D612-S614 WeakPolarHBondContact OD1-CB 3.41Å; D612-S614 PolarHBondContact OD1-N 3.2Å; D612-S614 PolarHBondContact OD1-OG 3.24Å; D612-S614 PolarHBondContact OD2-OG 3.2Å; D612-R616 IonicContact OD2-CZ 2.93Å; D612-R616 IonicContact OD2-NH1 3.14Å; D612-R616 PolarHBondContact OD2-NH1 2.97Å
613G95.7Very high96.7Very high1 Ų127.4 Ų27.41%0.0112%0.123CC..SBendtrans80.86.3-178.100000113.2L325 I327 A610 H611L325-G613 WeakPolarHBondContact O-CA 3.14Å; I327-G613 WeakPolarHBondContact CD1-O 3.49Å; A610-G613 PolarHBondContact O-N 2.88Å; H611-G613 PolarHBondContact O-N 2.84Å; H611-G613 VanDerWaalsContact O-N 3.13Å
614S96.7Very high96.8Very high0 Ų025.4 Ų25.40%011%0.111CC..  trans-93.7157.2178740000111.9F8 H590 S609 A610 D612 R616F8-S614 VanDerWaalsContact O-CA 3.32Å; F8-S614 WeakPolarHBondContact O-CA 3.49Å; H590-S614 PolarHBondContact CE1-OG 3.24Å; H590-S614 VanDerWaalsContact CE1-OG 3.3Å; H590-S614 PolarHBondContact ND1-OG 2.78Å; S609-S614 WeakPolarHBondContact CA-O 3.13Å; A610-S614 PolarHBondContact N-O 2.79Å; D612-S614 VanDerWaalsContact C-N 3.25Å; D612-S614 WeakPolarHBondContact OD1-CB 3.41Å; D612-S614 PolarHBondContact OD1-N 3.2Å; D612-S614 PolarHBondContact OD1-OG 3.24Å; D612-S614 PolarHBondContact OD2-OG 3.2Å; S614-R616 PolarHBondContact OG-NH1 2.77Å
615I97.7Very high96.8Very high1 Ų123.5 Ų23.51%0.00510%0.099CC..EExtended strand (participates in β ladder)trans-116.4138166.3-62.8150.2000107.8F8 I327 L339 T341 W351 L607 S608F8-I615 HydrophobicContact CB-CB 4.17Å; F8-I615 HydrophobicContact CD2-CB 4.09Å; F8-I615 HydrophobicContact CD2-CG2 3.97Å; F8-I615 PolarHBondContact N-O 2.91Å; F8-I615 PolarHBondContact O-N 2.91Å; I327-I615 HydrophobicContact CD1-CD1 4.05Å; I327-I615 HydrophobicContact CD1-CG1 3.73Å; L339-I615 HydrophobicContact CD2-CD1 3.79Å; L339-I615 HydrophobicContact CD2-CG1 4.12Å; L339-I615 HydrophobicContact CD2-CG2 3.65Å; T341-I615 HydrophobicContact CG2-CD1 3.89Å; T341-I615 HydrophobicContact CG2-CG1 4.4Å; W351-I615 HydrophobicContact CD2-CD1 3.56Å; W351-I615 HydrophobicContact CE3-CD1 4.07Å; W351-I615 HydrophobicContact CG-CD1 3.98Å; W351-I615 HydrophobicContact CH2-CD1 4.16Å; W351-I615 HydrophobicContact CZ2-CD1 3.65Å; W351-I615 HydrophobicContact CZ3-CD1 4.34Å; L607-I615 HydrophobicContact CD2-CG2 3.89Å; S608-I615 CarbonylContact O-C 3.59Å; S608-I615 VanDerWaalsContact O-CA 3.23Å; S608-I615 WeakPolarHBondContact O-CA 3.24Å
616R97.3Very high96.8Very high11 Ų1118.4 Ų18.44%0.0428%0.081CC..EExtended strand (participates in β ladder)trans-124.7143.5177-68.9-176.6169.499.8-3110.5L4 K6 I7 A589 H590 L607 S608 D612 S614 W618L4-R616 HydrophobicContact CD1-CB 3.81Å; L4-R616 HydrophobicContact CD1-CG 4.06Å; K6-R616 WeakPolarHBondContact O-CA 3.28Å; I7-R616 HydrophobicContact CG1-CG 4.31Å; I7-R616 HydrophobicContact CG2-CG 4.47Å; A589-R616 WeakPolarHBondContact O-CD 3.44Å; A589-R616 PolarHBondContact O-NE 3.27Å; A589-R616 PolarHBondContact O-NH1 2.93Å; H590-R616 VanDerWaalsContact CA-NH1 3.3Å; H590-R616 PolarHBondContact CE1-NH1 3Å; H590-R616 VanDerWaalsContact CE1-NH1 3.34Å; H590-R616 PolarHBondContact ND1-NH1 2.9Å; L607-R616 CarbonylContact C-O 3.56Å; L607-R616 WeakPolarHBondContact CA-O 3.42Å; S608-R616 PolarHBondContact N-O 3.37Å; S608-R616 PolarHBondContact O-N 2.89Å; D612-R616 IonicContact OD2-CZ 2.93Å; D612-R616 IonicContact OD2-NH1 3.14Å; D612-R616 PolarHBondContact OD2-NH1 2.97Å; S614-R616 PolarHBondContact OG-NH1 2.77Å; R616-W618 HydrophobicContact CB-CZ2 3.88Å; R616-W618 HydrophobicContact CG-CZ2 4.27Å
617I97.1Very high96.7Very high9 Ų919.7 Ų19.75%0.0469%0.086CC..EExtended strand (participates in β ladder)trans-109.6124.5173.3-65.7163.8000108.2E5 K6 F8 I353 L607E5-I617 HydrophobicContact CB-CG2 4.21Å; E5-I617 PolarHBondContact N-O 2.96Å; E5-I617 WeakPolarHBondContact OE2-CG2 3.26Å; K6-I617 HydrophobicContact CB-CB 4.2Å; K6-I617 HydrophobicContact CB-CD1 4.07Å; K6-I617 HydrophobicContact CB-CG1 4.47Å; K6-I617 HydrophobicContact CD-CD1 3.89Å; K6-I617 HydrophobicContact CG-CD1 4.41Å; K6-I617 PolarHBondContact N-O 3.11Å; K6-I617 PolarHBondContact O-N 3.23Å; F8-I617 HydrophobicContact CE1-CD1 4.5Å; F8-I617 HydrophobicContact CE2-CD1 3.84Å; F8-I617 HydrophobicContact CZ-CD1 3.57Å; I353-I617 HydrophobicContact CB-CD1 4.3Å; L607-I617 HydrophobicContact CD2-CB 4.48Å; L607-I617 HydrophobicContact CD2-CD1 3.98Å; L607-I617 HydrophobicContact CD2-CG1 3.27Å; L607-I617 HydrophobicContact CG-CG1 4.31Å
618W97.2Very high96.7Very high13 Ų1321.1 Ų21.15%0.0499%0.092CC..EExtended strand (participates in β ladder)trans-116.9137.5-178.6-50.890.9000109.9Y2 T3 L4 L586 A589 R605 L606 S608 R616 V620Y2-W618 HydrophobicContact CD2-CE3 4.15Å; Y2-W618 HydrophobicContact CD2-CZ3 4.25Å; Y2-W618 HydrophobicContact CE2-CZ3 4.23Å; T3-W618 WeakPolarHBondContact O-CA 3.15Å; L4-W618 HydrophobicContact CB-CE3 3.85Å; L4-W618 HydrophobicContact CB-CH2 4.37Å; L4-W618 HydrophobicContact CB-CZ3 3.64Å; L4-W618 HydrophobicContact CD1-CD2 3.98Å; L4-W618 HydrophobicContact CD1-CE3 3.87Å; L4-W618 HydrophobicContact CD1-CH2 3.9Å; L4-W618 HydrophobicContact CD1-CZ2 4.01Å; L4-W618 HydrophobicContact CD1-CZ3 3.84Å; L4-W618 HydrophobicContact CD2-CH2 4.31Å; L4-W618 HydrophobicContact CD2-CZ3 4.37Å; L4-W618 HydrophobicContact CG-CE3 4.43Å; L4-W618 HydrophobicContact CG-CH2 4.44Å; L4-W618 HydrophobicContact CG-CZ3 4.16Å; L586-W618 HydrophobicContact CD2-CB 4.02Å; L586-W618 HydrophobicContact CD2-CD2 3.37Å; L586-W618 HydrophobicContact CD2-CE3 3.55Å; L586-W618 HydrophobicContact CD2-CG 3.59Å; L586-W618 HydrophobicContact CD2-CZ2 4.39Å; L586-W618 HydrophobicContact CD2-CZ3 4.13Å; L586-W618 HydrophobicContact CG-CD2 4.48Å; L586-W618 HydrophobicContact CG-CE3 4.22Å; L586-W618 HydrophobicContact CG-CZ3 4.5Å; A589-W618 HydrophobicContact CB-CH2 4.08Å; A589-W618 HydrophobicContact CB-CZ2 3.71Å; A589-W618 WeakPolarHBondContact O-CZ2 3.45Å; R605-W618 CarbonylContact C-O 3.39Å; R605-W618 VanDerWaalsContact CA-O 3.29Å; R605-W618 WeakPolarHBondContact CA-O 3.27Å; L606-W618 HydrophobicContact CB-CB 4.49Å; L606-W618 PolarHBondContact N-O 3.49Å; L606-W618 PolarHBondContact O-N 2.65Å; S608-W618 PolarHBondContact OG-NE1 3.28Å; R616-W618 HydrophobicContact CB-CZ2 3.88Å; R616-W618 HydrophobicContact CG-CZ2 4.27Å; W618-V620 HydrophobicContact CB-CG1 4.2Å
619R96.9Very high96.5Very high134 Ų13422.7 Ų22.751%0.50610%0.099SC..EExtended strand (participates in β ladder)trans-96.3131162.8-167.7174.4-172.4-160.5-2.1108.8Y2 T3 E5 D604Y2-R619 CarbonylContact C-O 3.6Å; Y2-R619 WeakPolarHBondContact CA-O 3.48Å; Y2-R619 WeakPolarHBondContact CB-O 3.46Å; T3-R619 PolarHBondContact N-O 3.32Å; T3-R619 PolarHBondContact O-N 3.1Å; E5-R619 HydrophobicContact CG-CB 4.02Å; D604-R619 CarbonylContact O-C 3.6Å; D604-R619 VanDerWaalsContact O-CA 3.29Å; D604-R619 WeakPolarHBondContact O-CA 3.3Å; D604-R619 IonicContact OD2-NE 2.83Å
620V93.3Very high96.4Very high23 Ų2324.6 Ų24.614%0.13911%0.107CC..  trans-131.60-169-67.50000116.2M1 R562 I574 L586 W600 D604 W618M1-V620 VanDerWaalsContact O-OXT 3.05Å; R562-V620 PolarHBondContact NH1-O 3.02Å; I574-V620 HydrophobicContact CG1-CB 4.38Å; I574-V620 HydrophobicContact CG1-CG1 4.12Å; L586-V620 HydrophobicContact CD1-CG1 4.27Å; W600-V620 HydrophobicContact CH2-CG2 3.64Å; W600-V620 HydrophobicContact CZ3-CG2 3.47Å; W600-V620 VanDerWaalsContact CZ3-CG2 3.47Å; D604-V620 PolarHBondContact O-N 2.85Å; W618-V620 HydrophobicContact CB-CG1 4.2Å

Retrieved 620 of 620 residues in 543.9 ms (Link to these results)

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