A0A3Q0KI78_SCHMA Loading...

Putative wd-repeat protein

AlphaFold DB , UniProt , Accession A0A3Q0KI78, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 446 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
1M83.4Confident90.4Very high138 Ų13870.9 Ų70.968%0.6831%0.314SS*.  0143.70-67173.4-169.900108Y19 E20 Q21 L54M1-Y19 HydrophobicContact CB-CD2 4.12Å; M1-Y19 HydrophobicContact CE-CE2 4.46Å; M1-Y19 HydrophobicContact CG-CD2 4.08Å; M1-Y19 HydrophobicContact CG-CE2 4.17Å; M1-Y19 HydrophobicContact SD-CD2 4.07Å; M1-Y19 HydrophobicContact SD-CE2 3.83Å; M1-E20 CarbonylContact C-O 3.56Å; M1-E20 WeakPolarHBondContact CA-O 3.39Å; M1-Q21 HydrophobicContact CE-CG 4.45Å; M1-Q21 HydrophobicContact CG-CB 4.02Å; M1-Q21 HydrophobicContact CG-CG 3.83Å; M1-L54 HydrophobicContact CB-CD2 3.79Å; M1-L54 HydrophobicContact SD-CD1 4.47Å; M1-L54 HydrophobicContact SD-CD2 4.5Å
2K88Confident90.4Very high148 Ų14865.5 Ų65.564%0.64329%0.291SS*.EExtended strand (participates in β ladder)trans-123.3112.1179-178.1-178.8177.9-176.90109.5K4 Y19 E20K2-K4 PolarHBondContact O-N 2.96Å; K2-Y19 CarbonylContact O-C 3.57Å; K2-Y19 VanDerWaalsContact O-CA 3.3Å; K2-Y19 WeakPolarHBondContact O-CA 2.87Å; K2-E20 HydrophobicContact CB-CB 4.38Å; K2-E20 PolarHBondContact N-O 3.18Å; K2-E20 PolarHBondContact O-N 3.41Å
3L89Confident90.5Very high20 Ų2061.4 Ų61.411%0.10528%0.275CS..EExtended strand (participates in β ladder)trans-62.9127.2174.3-173.671.9000110F6 L17 D18 R59L3-F6 HydrophobicContact CD2-CD2 4.28Å; L3-F6 HydrophobicContact CD2-CE1 3.9Å; L3-F6 HydrophobicContact CD2-CE2 3.56Å; L3-F6 HydrophobicContact CD2-CZ 3.34Å; L3-L17 HydrophobicContact CD1-CB 3.92Å; L3-L17 HydrophobicContact CD1-CD2 3.76Å; L3-L17 HydrophobicContact CD1-CG 4.44Å; L3-D18 WeakPolarHBondContact CD1-O 3.26Å; L3-R59 HydrophobicContact CD2-CG 4.36Å
4K92.2Very high90.6Very high101 Ų10157 Ų5744%0.43926%0.255SS..EExtended strand (participates in β ladder)trans-93.4-52.4177.5-72.9-170.9169.7169.70111.5K2 D18 E20 T25K2-K4 PolarHBondContact O-N 2.96Å; K4-D18 WeakPolarHBondContact CA-O 3.05Å; K4-D18 WeakPolarHBondContact CB-O 3.29Å; K4-D18 PolarHBondContact N-O 2.85Å; K4-E20 WeakPolarHBondContact CE-OE2 3.49Å; K4-E20 IonicContact NZ-OE2 2.93Å; K4-E20 PolarHBondContact NZ-OE2 3.46Å; K4-T25 HydrophobicContact CD-CG2 4.42Å; K4-T25 PolarHBondContact NZ-OG1 2.77Å
5R93.2Very high90.8Very high146 Ų14653.2 Ų53.255%0.55124%0.238SC*.EExtended strand (participates in β ladder)trans-157.9163.6-17860.8-178.6175.6-169.5-1.3111.5D18R5-D18 HydrophobicContact CG-CB 3.73Å; R5-D18 IonicContact CZ-OD2 2.7Å; R5-D18 VanDerWaalsContact CZ-OD2 3.24Å; R5-D18 PolarHBondContact N-O 3.15Å; R5-D18 IonicContact NE-OD2 3.93Å; R5-D18 PolarHBondContact NE-OD2 3.18Å; R5-D18 IonicContact NH2-OD2 2.64Å; R5-D18 PolarHBondContact NH2-OD2 2.71Å; R5-D18 PolarHBondContact O-N 3.29Å
6F93.9Very high90.8Very high20 Ų2051.9 Ų51.99%0.08823%0.234CC..EExtended strand (participates in β ladder)trans-102.7144.4165.3-61.7-85.9000109.2L3 I15 I16 L17 I55 R59 Q62 V63 L66L3-F6 HydrophobicContact CD2-CD2 4.28Å; L3-F6 HydrophobicContact CD2-CE1 3.9Å; L3-F6 HydrophobicContact CD2-CE2 3.56Å; L3-F6 HydrophobicContact CD2-CZ 3.34Å; F6-I15 HydrophobicContact CB-CG2 4.33Å; F6-I15 HydrophobicContact CD1-CG2 3.66Å; F6-I15 HydrophobicContact CE1-CG2 4.46Å; F6-I15 HydrophobicContact CG-CG2 4.43Å; F6-I16 CarbonylContact C-O 3.57Å; F6-I16 WeakPolarHBondContact CA-O 3.29Å; F6-L17 HydrophobicContact CD1-CD2 3.46Å; F6-L17 VanDerWaalsContact CD1-CD2 3.46Å; F6-L17 HydrophobicContact CE1-CD2 3.22Å; F6-L17 HydrophobicContact CZ-CD2 4.31Å; F6-I55 HydrophobicContact CE1-CG1 4.35Å; F6-R59 HydrophobicContact CE2-CB 4.12Å; F6-R59 HydrophobicContact CE2-CG 4.29Å; F6-R59 HydrophobicContact CZ-CB 4.03Å; F6-R59 HydrophobicContact CZ-CG 4.4Å; F6-Q62 HydrophobicContact CD2-CG 4.05Å; F6-Q62 HydrophobicContact CE2-CG 4.24Å; F6-V63 HydrophobicContact CD1-CG2 4.39Å; F6-V63 HydrophobicContact CE1-CG2 3.6Å; F6-V63 HydrophobicContact CE2-CG2 4.16Å; F6-V63 HydrophobicContact CZ-CG2 3.46Å; F6-V63 VanDerWaalsContact CZ-CG2 3.46Å; F6-L66 HydrophobicContact CB-CD1 3.43Å; F6-L66 VanDerWaalsContact CB-CD1 3.43Å; F6-L66 HydrophobicContact CD1-CD1 4.2Å; F6-L66 HydrophobicContact CD2-CD1 4.25Å; F6-L66 HydrophobicContact CG-CD1 3.75Å
7L91.8Very high90.9Very high69 Ų6948.9 Ų48.936%0.36122%0.22SC..EExtended strand (participates in β ladder)trans-123.6147.2170.6-61.9168.2000107.7I16L7-I16 HydrophobicContact CB-CB 4.03Å; L7-I16 HydrophobicContact CB-CG2 4.41Å; L7-I16 HydrophobicContact CD1-CG2 4.38Å; L7-I16 PolarHBondContact N-O 3.13Å; L7-I16 PolarHBondContact O-N 3.45Å
8L92.2Very high90.9Very high38 Ų3846.7 Ų46.720%0.19921%0.21CC..EExtended strand (participates in β ladder)trans-99.1135.9179-138.383.9000109.8Y10 I15 L66 R69 L70L8-Y10 HydrophobicContact CD2-CD1 4.01Å; L8-Y10 HydrophobicContact CD2-CE1 3.39Å; L8-Y10 HydrophobicContact CD2-CE2 4.08Å; L8-Y10 VanDerWaalsContact CD2-CZ 3.42Å; L8-I15 HydrophobicContact CD1-CG1 4.47Å; L8-L66 HydrophobicContact CD1-CB 3.51Å; L8-L66 HydrophobicContact CD1-CD1 4.5Å; L8-L66 HydrophobicContact CD1-CD2 3.44Å; L8-L66 VanDerWaalsContact CD1-CD2 3.44Å; L8-L66 HydrophobicContact CD1-CG 3.93Å; L8-R69 HydrophobicContact CD2-CB 4.22Å; L8-L70 HydrophobicContact CD1-CD1 4.46Å; L8-L70 HydrophobicContact CD1-CD2 4.45Å; L8-L70 HydrophobicContact CD1-CG 4.16Å; L8-L70 HydrophobicContact CD2-CD2 3.5Å; L8-L70 HydrophobicContact CD2-CG 3.78Å; L8-L70 HydrophobicContact CG-CD1 4.5Å; L8-L70 HydrophobicContact CG-CD2 3.71Å; L8-L70 HydrophobicContact CG-CG 3.95Å
9R90.7Very high90.9Very high25 Ų2545.6 Ų45.69%0.09421%0.205CC..EExtended strand (participates in β ladder)trans-114.1119.4166.1-171-174.571.5-138.9-2.5107.8P12 P13 G14 I16 S29 D31 L70 Y296R9-P12 PolarHBondContact NE-O 2.9Å; R9-P12 PolarHBondContact NH2-O 3.36Å; R9-P13 CarbonylContact O-C 3.59Å; R9-P13 WeakPolarHBondContact O-CA 3.4Å; R9-G14 PolarHBondContact N-O 2.81Å; R9-G14 PolarHBondContact O-N 3.02Å; R9-G14 VanDerWaalsContact O-O 3.14Å; R9-I16 HydrophobicContact CB-CD1 4.1Å; R9-I16 HydrophobicContact CB-CG1 4.48Å; R9-S29 PolarHBondContact NH1-OG 2.9Å; R9-D31 IonicContact CZ-OD1 3.01Å; R9-D31 VanDerWaalsContact CZ-OD1 3.25Å; R9-D31 IonicContact NH1-OD1 2.75Å; R9-D31 PolarHBondContact NH1-OD1 3.15Å; R9-D31 IonicContact NH2-OD1 3.03Å; R9-D31 PolarHBondContact NH2-OD1 2.52Å; R9-L70 WeakPolarHBondContact O-CD2 3.33Å; R9-Y296 PolarHBondContact NH1-OH 2.81Å
10Y91.5Very high90.9Very high54 Ų5446.7 Ų46.721%0.21221%0.21CC..THydrogen-bonded Turntrans-81.7-36.4-177.2-71.9-73.9000112.7L8 P12 P13 R69 L70 K73L8-Y10 HydrophobicContact CD2-CD1 4.01Å; L8-Y10 HydrophobicContact CD2-CE1 3.39Å; L8-Y10 HydrophobicContact CD2-CE2 4.08Å; L8-Y10 VanDerWaalsContact CD2-CZ 3.42Å; Y10-P12 CarbonylContact O-C 3.59Å; Y10-P12 VanDerWaalsContact O-C 3.31Å; Y10-P13 WeakPolarHBondContact O-CA 3.44Å; Y10-P13 WeakPolarHBondContact O-CD 3.39Å; Y10-P13 VanDerWaalsContact O-N 3.09Å; Y10-R69 PolarHBondContact OH-NH2 2.76Å; Y10-L70 HydrophobicContact CD1-CD2 3.81Å; Y10-L70 HydrophobicContact CE1-CD2 4.25Å; Y10-K73 HydrophobicContact CD1-CB 3.57Å; Y10-K73 HydrophobicContact CD1-CD 4.16Å; Y10-K73 HydrophobicContact CD1-CG 3.45Å; Y10-K73 VanDerWaalsContact CD1-CG 3.45Å; Y10-K73 HydrophobicContact CE1-CB 3.57Å; Y10-K73 HydrophobicContact CE1-CD 4.2Å; Y10-K73 HydrophobicContact CE1-CG 3.79Å; Y10-K73 HydrophobicContact CG-CG 4.13Å
11Y89.1Confident90.9Very high21 Ų2147.8 Ų47.88%0.08222%0.216CC..THydrogen-bonded Turntrans-130.8114.6-172.1-51.8-63.2000111.8K73 S386 P387 Y428Y11-K73 WeakPolarHBondContact OH-CE 3.29Å; Y11-S386 WeakPolarHBondContact CD1-O 3.47Å; Y11-P387 HydrophobicContact CE1-CB 4.24Å; Y11-P387 HydrophobicContact CE1-CG 3.84Å; Y11-Y428 HydrophobicContact CD2-CE1 4.02Å; Y11-Y428 PolarHBondContact N-OH 3.43Å; Y11-Y428 PolarHBondContact O-OH 3.16Å; Y11-Y428 VanDerWaalsContact O-OH 3.13Å
12P90.3Very high91.1Very high6 Ų645.4 Ų45.44%0.03923%0.227CC..THydrogen-bonded Turncis-62.7160.3-21.926.9-30.3000111.4R9 Y10 G14 L33 Y296 P338R9-P12 PolarHBondContact NE-O 2.9Å; R9-P12 PolarHBondContact NH2-O 3.36Å; Y10-P12 CarbonylContact O-C 3.59Å; Y10-P12 VanDerWaalsContact O-C 3.31Å; P12-G14 PolarHBondContact O-N 2.91Å; P12-L33 HydrophobicContact CB-CD2 3.57Å; P12-L33 HydrophobicContact CG-CD2 3.63Å; P12-Y296 HydrophobicContact CG-CD1 3.55Å; P12-Y296 HydrophobicContact CG-CD2 3.6Å; P12-Y296 HydrophobicContact CG-CE1 3.79Å; P12-Y296 HydrophobicContact CG-CE2 3.84Å; P12-Y296 HydrophobicContact CG-CG 3.46Å; P12-Y296 VanDerWaalsContact CG-CG 3.46Å; P12-P338 HydrophobicContact CB-CB 4.42Å; P12-P338 VanDerWaalsContact CB-O 3.29Å; P12-P338 WeakPolarHBondContact CB-O 3.28Å; P12-P338 WeakPolarHBondContact CG-O 3.41Å
13P91.7Very high91.1Very high12 Ų1241.4 Ų41.48%0.07823%0.227CC..THydrogen-bonded Turntrans-54.8136.2-177.9-25.734000112.2R9 Y10 L32 L35 L70 L74R9-P13 CarbonylContact O-C 3.59Å; R9-P13 WeakPolarHBondContact O-CA 3.4Å; Y10-P13 WeakPolarHBondContact O-CA 3.44Å; Y10-P13 WeakPolarHBondContact O-CD 3.39Å; Y10-P13 VanDerWaalsContact O-N 3.09Å; P13-L32 HydrophobicContact CB-CB 4.36Å; P13-L32 CarbonylContact O-C 3.5Å; P13-L32 PolarHBondContact O-N 2.65Å; P13-L35 HydrophobicContact CB-CB 4.42Å; P13-L35 HydrophobicContact CB-CD2 4.04Å; P13-L70 HydrophobicContact CB-CD1 4.34Å; P13-L70 HydrophobicContact CB-CD2 4.27Å; P13-L74 HydrophobicContact CG-CD1 4.18Å; P13-L74 HydrophobicContact CG-CD2 4.03Å; P13-L74 HydrophobicContact CG-CG 4.43Å
14G92.2Very high90.9Very high0 Ų042.7 Ų42.70%024%0.241CC..EExtended strand (participates in β ladder)trans-176.5163.9179.500000113.2R9 P12 I30R9-G14 PolarHBondContact N-O 2.81Å; R9-G14 PolarHBondContact O-N 3.02Å; R9-G14 VanDerWaalsContact O-O 3.14Å; P12-G14 PolarHBondContact O-N 2.91Å; G14-I30 CarbonylContact C-O 3.57Å; G14-I30 WeakPolarHBondContact CA-O 3.02Å
15I93.4Very high90.6Very high0 Ų041.8 Ų41.80%024%0.244CC..EExtended strand (participates in β ladder)trans-119.8123.7177.8-59.5175.7000108F6 L8 I30 L32 V63 L66 I67 L70F6-I15 HydrophobicContact CB-CG2 4.33Å; F6-I15 HydrophobicContact CD1-CG2 3.66Å; F6-I15 HydrophobicContact CE1-CG2 4.46Å; F6-I15 HydrophobicContact CG-CG2 4.43Å; L8-I15 HydrophobicContact CD1-CG1 4.47Å; I15-I30 HydrophobicContact CB-CB 4.43Å; I15-I30 PolarHBondContact N-O 3.37Å; I15-I30 WeakPolarHBondContact O-CB 3.48Å; I15-I30 PolarHBondContact O-N 3.17Å; I15-L32 HydrophobicContact CD1-CD1 4.2Å; I15-L32 HydrophobicContact CG1-CD1 4.18Å; I15-V63 HydrophobicContact CD1-CG1 4Å; I15-L66 HydrophobicContact CD1-CB 3.98Å; I15-L66 HydrophobicContact CG1-CB 4.47Å; I15-L66 HydrophobicContact CG2-CD1 4.23Å; I15-I67 HydrophobicContact CD1-CG1 4.12Å; I15-L70 HydrophobicContact CG1-CD1 4.22Å
16I90.7Very high90.2Very high33 Ų3339 Ų3917%0.16924%0.236CC..EExtended strand (participates in β ladder)trans-99.8126.9179-64.4171.4000108.8F6 L7 R9 T27F6-I16 CarbonylContact C-O 3.57Å; F6-I16 WeakPolarHBondContact CA-O 3.29Å; L7-I16 HydrophobicContact CB-CB 4.03Å; L7-I16 HydrophobicContact CB-CG2 4.41Å; L7-I16 HydrophobicContact CD1-CG2 4.38Å; L7-I16 PolarHBondContact N-O 3.13Å; L7-I16 PolarHBondContact O-N 3.45Å; R9-I16 HydrophobicContact CB-CD1 4.1Å; R9-I16 HydrophobicContact CB-CG1 4.48Å; I16-T27 HydrophobicContact CG2-CG2 3.09Å
17L92.1Very high89.8Confident0 Ų042.1 Ų42.10%026%0.257CS..EExtended strand (participates in β ladder)trans-97.3114.7178.2-56.9166.3000109.3L3 F6 T27 K28 I30 E52 L54L3-L17 HydrophobicContact CD1-CB 3.92Å; L3-L17 HydrophobicContact CD1-CD2 3.76Å; L3-L17 HydrophobicContact CD1-CG 4.44Å; F6-L17 HydrophobicContact CD1-CD2 3.46Å; F6-L17 VanDerWaalsContact CD1-CD2 3.46Å; F6-L17 HydrophobicContact CE1-CD2 3.22Å; F6-L17 HydrophobicContact CZ-CD2 4.31Å; L17-T27 CarbonylContact O-C 3.59Å; L17-T27 VanDerWaalsContact O-CA 3.23Å; L17-T27 WeakPolarHBondContact O-CA 3.17Å; L17-K28 HydrophobicContact CB-CB 4.36Å; L17-K28 WeakPolarHBondContact CB-O 3.26Å; L17-K28 HydrophobicContact CD1-CB 4.28Å; L17-K28 HydrophobicContact CD1-CD 4.37Å; L17-K28 HydrophobicContact CD1-CG 4.41Å; L17-K28 PolarHBondContact N-O 2.68Å; L17-K28 PolarHBondContact O-N 2.85Å; L17-I30 HydrophobicContact CD1-CD1 3.93Å; L17-I30 HydrophobicContact CD1-CG1 4.1Å; L17-I30 HydrophobicContact CD2-CD1 4.34Å; L17-I30 HydrophobicContact CG-CD1 4.21Å; L17-I30 HydrophobicContact CG-CG1 4.46Å; L17-E52 HydrophobicContact CD1-CG 3.87Å; L17-L54 HydrophobicContact CD1-CD1 4.36Å
18D90.7Very high89.5Confident9 Ų942 Ų425%0.04825%0.253CS..EExtended strand (participates in β ladder)trans-92122.3164.4-81.8-9.3000108.8L3 K4 R5 K26 T27L3-D18 WeakPolarHBondContact CD1-O 3.26Å; K4-D18 WeakPolarHBondContact CA-O 3.05Å; K4-D18 WeakPolarHBondContact CB-O 3.29Å; K4-D18 PolarHBondContact N-O 2.85Å; R5-D18 HydrophobicContact CG-CB 3.73Å; R5-D18 IonicContact CZ-OD2 2.7Å; R5-D18 VanDerWaalsContact CZ-OD2 3.24Å; R5-D18 PolarHBondContact N-O 3.15Å; R5-D18 IonicContact NE-OD2 3.93Å; R5-D18 PolarHBondContact NE-OD2 3.18Å; R5-D18 IonicContact NH2-OD2 2.64Å; R5-D18 PolarHBondContact NH2-OD2 2.71Å; R5-D18 PolarHBondContact O-N 3.29Å; D18-K26 WeakPolarHBondContact CA-O 3.36Å; D18-T27 WeakPolarHBondContact OD1-CG2 3.19Å; D18-T27 PolarHBondContact OD1-OG1 3.26Å
19Y90.9Very high89.2Confident27 Ų2740.3 Ų40.311%0.10625%0.245CC..EExtended strand (participates in β ladder)trans-137.8158.1-177.168.3-83.6000112.2M1 K2 Q21 T25 K26 K28 L54M1-Y19 HydrophobicContact CB-CD2 4.12Å; M1-Y19 HydrophobicContact CE-CE2 4.46Å; M1-Y19 HydrophobicContact CG-CD2 4.08Å; M1-Y19 HydrophobicContact CG-CE2 4.17Å; M1-Y19 HydrophobicContact SD-CD2 4.07Å; M1-Y19 HydrophobicContact SD-CE2 3.83Å; K2-Y19 CarbonylContact O-C 3.57Å; K2-Y19 VanDerWaalsContact O-CA 3.3Å; K2-Y19 WeakPolarHBondContact O-CA 2.87Å; Y19-Q21 HydrophobicContact CD2-CB 4.22Å; Y19-Q21 HydrophobicContact CE2-CB 3.99Å; Y19-T25 CarbonylContact O-C 3.42Å; Y19-T25 WeakPolarHBondContact O-CA 3.46Å; Y19-K26 HydrophobicContact CD1-CB 4.31Å; Y19-K26 WeakPolarHBondContact CD1-O 3.45Å; Y19-K26 HydrophobicContact CD2-CB 4.28Å; Y19-K26 HydrophobicContact CE1-CB 3.76Å; Y19-K26 HydrophobicContact CE2-CB 3.74Å; Y19-K26 HydrophobicContact CE2-CD 4.02Å; Y19-K26 HydrophobicContact CE2-CG 4.41Å; Y19-K26 VanDerWaalsContact CZ-CB 3.44Å; Y19-K26 PolarHBondContact N-O 3.02Å; Y19-K26 PolarHBondContact O-N 3.46Å; Y19-K26 VanDerWaalsContact O-O 3.11Å; Y19-K28 HydrophobicContact CD1-CB 4.46Å; Y19-K28 HydrophobicContact CE1-CB 3.81Å; Y19-L54 HydrophobicContact CD1-CD1 4.13Å; Y19-L54 HydrophobicContact CD2-CD1 4.46Å; Y19-L54 HydrophobicContact CG-CD1 4Å
20E92.1Very high89.1Confident67 Ų6739.1 Ų39.131%0.31324%0.24SC..EExtended strand (participates in β ladder)trans-102.5132.8174.8-155.1176.913200110.8M1 K2 K4 A24M1-E20 CarbonylContact C-O 3.56Å; M1-E20 WeakPolarHBondContact CA-O 3.39Å; K2-E20 HydrophobicContact CB-CB 4.38Å; K2-E20 PolarHBondContact N-O 3.18Å; K2-E20 PolarHBondContact O-N 3.41Å; K4-E20 WeakPolarHBondContact CE-OE2 3.49Å; K4-E20 IonicContact NZ-OE2 2.93Å; K4-E20 PolarHBondContact NZ-OE2 3.46Å; E20-A24 WeakPolarHBondContact CA-O 3.4Å
21Q89.1Confident89Confident70 Ų7036.7 Ų36.733%0.32723%0.231SC..EExtended strand (participates in β ladder)trans-142.6117.5173.8-170.2-174.322.900109.4M1 Y19 G23 A24 K26M1-Q21 HydrophobicContact CE-CG 4.45Å; M1-Q21 HydrophobicContact CG-CB 4.02Å; M1-Q21 HydrophobicContact CG-CG 3.83Å; Y19-Q21 HydrophobicContact CD2-CB 4.22Å; Y19-Q21 HydrophobicContact CE2-CB 3.99Å; Q21-G23 VanDerWaalsContact C-N 3.33Å; Q21-G23 PolarHBondContact O-N 3.47Å; Q21-A24 PolarHBondContact N-O 3.38Å; Q21-A24 PolarHBondContact O-N 3Å; Q21-K26 HydrophobicContact CB-CD 4.3Å
22G88.1Confident89Confident88 Ų8836.2 Ų36.291%0.90723%0.23SC*.THydrogen-bonded Turntrans63.335.3178.700000113.8A24G22-A24 PolarHBondContact O-N 2.72Å
23G87.4Confident88.8Confident63 Ų6336.8 Ų36.865%0.64923%0.232SC*.THydrogen-bonded Turntrans79.1-10.6-17800000115Q21Q21-G23 VanDerWaalsContact C-N 3.33Å; Q21-G23 PolarHBondContact O-N 3.47Å
24A85.1Confident88.5Confident48 Ų4841 Ų4140%0.39725%0.251SS..EExtended strand (participates in β ladder)trans-92.7140173.800000111.3E20 Q21 G22E20-A24 WeakPolarHBondContact CA-O 3.4Å; Q21-A24 PolarHBondContact N-O 3.38Å; Q21-A24 PolarHBondContact O-N 3Å; G22-A24 PolarHBondContact O-N 2.72Å
25T86Confident88.4Confident81 Ų8141.5 Ų41.550%0.49725%0.253SS..EExtended strand (participates in β ladder)trans-82.3129.5167.4-55.80000108.3K4 Y19K4-T25 HydrophobicContact CD-CG2 4.42Å; K4-T25 PolarHBondContact NZ-OG1 2.77Å; Y19-T25 CarbonylContact O-C 3.42Å; Y19-T25 WeakPolarHBondContact O-CA 3.46Å
26K86.1Confident88.1Confident88 Ų8843.8 Ų43.838%0.38327%0.268SS..EExtended strand (participates in β ladder)trans-127.6161.2179.4-66.5-172.3-179.6-176.90109.4D18 Y19 Q21D18-K26 WeakPolarHBondContact CA-O 3.36Å; Y19-K26 HydrophobicContact CD1-CB 4.31Å; Y19-K26 WeakPolarHBondContact CD1-O 3.45Å; Y19-K26 HydrophobicContact CD2-CB 4.28Å; Y19-K26 HydrophobicContact CE1-CB 3.76Å; Y19-K26 HydrophobicContact CE2-CB 3.74Å; Y19-K26 HydrophobicContact CE2-CD 4.02Å; Y19-K26 HydrophobicContact CE2-CG 4.41Å; Y19-K26 VanDerWaalsContact CZ-CB 3.44Å; Y19-K26 PolarHBondContact N-O 3.02Å; Y19-K26 PolarHBondContact O-N 3.46Å; Y19-K26 VanDerWaalsContact O-O 3.11Å; Q21-K26 HydrophobicContact CB-CD 4.3Å
27T85.1Confident88.1Confident86 Ų8644.7 Ų44.753%0.52828%0.275SS..EExtended strand (participates in β ladder)trans-126.2140.8-179.3-54.60000109.6I16 L17 D18I16-T27 HydrophobicContact CG2-CG2 3.09Å; L17-T27 CarbonylContact O-C 3.59Å; L17-T27 VanDerWaalsContact O-CA 3.23Å; L17-T27 WeakPolarHBondContact O-CA 3.17Å; D18-T27 WeakPolarHBondContact OD1-CG2 3.19Å; D18-T27 PolarHBondContact OD1-OG1 3.26Å
28K85.2Confident88.1Confident66 Ų6651.9 Ų51.929%0.28731%0.314SS..EExtended strand (participates in β ladder)trans-133.7132.5173.2179.7176.6-175.9-175.70109.2L17 Y19 E52L17-K28 HydrophobicContact CB-CB 4.36Å; L17-K28 WeakPolarHBondContact CB-O 3.26Å; L17-K28 HydrophobicContact CD1-CB 4.28Å; L17-K28 HydrophobicContact CD1-CD 4.37Å; L17-K28 HydrophobicContact CD1-CG 4.41Å; L17-K28 PolarHBondContact N-O 2.68Å; L17-K28 PolarHBondContact O-N 2.85Å; Y19-K28 HydrophobicContact CD1-CB 4.46Å; Y19-K28 HydrophobicContact CE1-CB 3.81Å; K28-E52 WeakPolarHBondContact CD-OE2 3.41Å; K28-E52 VanDerWaalsContact CE-OE2 3.25Å; K28-E52 WeakPolarHBondContact CE-OE2 2.96Å; K28-E52 IonicContact NZ-OE2 2.75Å; K28-E52 PolarHBondContact NZ-OE2 3.08Å
29S85.6Confident88.1Confident3 Ų352.5 Ų52.52%0.02132%0.319CS..EExtended strand (participates in β ladder)trans-94.6139.5175.5-168.40000111R9 D31R9-S29 PolarHBondContact NH1-OG 2.9Å; S29-D31 PolarHBondContact OG-OD1 2.93Å
30I89.7Confident88.3Confident0 Ų055.7 Ų55.70%034%0.338CS..EExtended strand (participates in β ladder)trans-106.2112163.6-60.8174.9000105.8G14 I15 L17 L32 L48 E52 I55 Y236G14-I30 CarbonylContact C-O 3.57Å; G14-I30 WeakPolarHBondContact CA-O 3.02Å; I15-I30 HydrophobicContact CB-CB 4.43Å; I15-I30 PolarHBondContact N-O 3.37Å; I15-I30 WeakPolarHBondContact O-CB 3.48Å; I15-I30 PolarHBondContact O-N 3.17Å; L17-I30 HydrophobicContact CD1-CD1 3.93Å; L17-I30 HydrophobicContact CD1-CG1 4.1Å; L17-I30 HydrophobicContact CD2-CD1 4.34Å; L17-I30 HydrophobicContact CG-CD1 4.21Å; L17-I30 HydrophobicContact CG-CG1 4.46Å; I30-L32 HydrophobicContact CG2-CD2 4.16Å; I30-L32 HydrophobicContact CG2-CG 4.47Å; I30-L48 HydrophobicContact CG2-CD2 3.39Å; I30-E52 HydrophobicContact CD1-CG 4.27Å; I30-I55 HydrophobicContact CD1-CD1 3.59Å; I30-Y236 HydrophobicContact CB-CE2 4.36Å; I30-Y236 HydrophobicContact CG2-CD2 4.08Å; I30-Y236 HydrophobicContact CG2-CE2 3.73Å
31D87.6Confident88.4Confident2 Ų252.9 Ų52.91%0.01133%0.325CS..EExtended strand (participates in β ladder)trans-90.8127.8-178.5-57.6-38.1000109.5R9 S29 L33 S232R9-D31 IonicContact CZ-OD1 3.01Å; R9-D31 VanDerWaalsContact CZ-OD1 3.25Å; R9-D31 IonicContact NH1-OD1 2.75Å; R9-D31 PolarHBondContact NH1-OD1 3.15Å; R9-D31 IonicContact NH2-OD1 3.03Å; R9-D31 PolarHBondContact NH2-OD1 2.52Å; S29-D31 PolarHBondContact OG-OD1 2.93Å; D31-L33 HydrophobicContact CB-CD2 4.13Å; D31-L33 HydrophobicContact CB-CG 4.09Å; D31-S232 WeakPolarHBondContact OD2-CB 3.37Å
32L90.1Very high88.7Confident12 Ų1254.4 Ų54.46%0.06333%0.332CS..  trans-114.454.5-178-61.5174.9000109.2P13 I15 I30 E34 L35 I44 L48 I67 L70P13-L32 HydrophobicContact CB-CB 4.36Å; P13-L32 CarbonylContact O-C 3.5Å; P13-L32 PolarHBondContact O-N 2.65Å; I15-L32 HydrophobicContact CD1-CD1 4.2Å; I15-L32 HydrophobicContact CG1-CD1 4.18Å; I30-L32 HydrophobicContact CG2-CD2 4.16Å; I30-L32 HydrophobicContact CG2-CG 4.47Å; L32-E34 PolarHBondContact O-N 3.09Å; L32-L35 HydrophobicContact CB-CB 4.12Å; L32-L35 WeakPolarHBondContact O-CB 3.36Å; L32-L35 PolarHBondContact O-N 3.34Å; L32-L35 VanDerWaalsContact O-N 3.12Å; L32-I44 HydrophobicContact CD2-CG2 4.14Å; L32-L48 HydrophobicContact CD2-CD1 4.35Å; L32-L48 HydrophobicContact CD2-CD2 4.25Å; L32-I67 HydrophobicContact CD1-CG1 4.38Å; L32-L70 HydrophobicContact CD1-CD1 3.7Å
33L86.3Confident88.9Confident17 Ų1756.9 Ų56.99%0.08932%0.32CS..THydrogen-bonded Turntrans-65.8-28.2-169.8-53.7-177.7000113P12 D31 L35 Y296 D297P12-L33 HydrophobicContact CB-CD2 3.57Å; P12-L33 HydrophobicContact CG-CD2 3.63Å; D31-L33 HydrophobicContact CB-CD2 4.13Å; D31-L33 HydrophobicContact CB-CG 4.09Å; L33-L35 VanDerWaalsContact C-N 3.33Å; L33-Y296 HydrophobicContact CD2-CD1 3.95Å; L33-D297 HydrophobicContact CD1-CB 3.77Å
34E85.5Confident89.2Confident102 Ų10255.2 Ų55.248%0.47730%0.296SS..THydrogen-bonded Turntrans-86.1-4.5179-64.4-174.1176.400113.4L32 T36L32-E34 PolarHBondContact O-N 3.09Å; E34-T36 PolarHBondContact O-N 3.49Å
35L89.4Confident89.6Confident9 Ų953 Ų535%0.04728%0.278CS..  trans-58.9127.7-177-173.270.8000111.4P13 L32 L33 I44 I67 L70 K71 L74P13-L35 HydrophobicContact CB-CB 4.42Å; P13-L35 HydrophobicContact CB-CD2 4.04Å; L32-L35 HydrophobicContact CB-CB 4.12Å; L32-L35 WeakPolarHBondContact O-CB 3.36Å; L32-L35 PolarHBondContact O-N 3.34Å; L32-L35 VanDerWaalsContact O-N 3.12Å; L33-L35 VanDerWaalsContact C-N 3.33Å; L35-I44 HydrophobicContact CD1-CD1 3.58Å; L35-I67 HydrophobicContact CD1-CG2 4.11Å; L35-L70 HydrophobicContact CD2-CB 3.5Å; L35-L70 VanDerWaalsContact CD2-CB 3.5Å; L35-L70 HydrophobicContact CD2-CD1 4.18Å; L35-L70 HydrophobicContact CD2-CG 4.46Å; L35-K71 HydrophobicContact CD1-CD 4.4Å; L35-K71 HydrophobicContact CD1-CG 3.95Å; L35-K71 HydrophobicContact CD2-CG 4.25Å; L35-K71 HydrophobicContact CG-CG 4.22Å; L35-L74 HydrophobicContact CB-CD1 4.36Å; L35-L74 HydrophobicContact CD2-CD1 4.04Å; L35-L74 HydrophobicContact CG-CD1 4Å; L35-L74 WeakPolarHBondContact O-CD1 3.17Å
36T88Confident89.8Confident49 Ų4955.6 Ų55.630%0.30128%0.282SS..  trans-122160.517267.70000110.2E34 D38 S39E34-T36 PolarHBondContact O-N 3.49Å; T36-D38 PolarHBondContact O-N 3.41Å; T36-D38 VanDerWaalsContact O-N 3.13Å; T36-D38 PolarHBondContact OG1-N 2.59Å; T36-S39 PolarHBondContact N-OG 3.35Å; T36-S39 WeakPolarHBondContact O-CB 3.34Å; T36-S39 PolarHBondContact O-N 3.33Å; T36-S39 VanDerWaalsContact O-N 3.14Å; T36-S39 PolarHBondContact O-OG 3.35Å; T36-S39 PolarHBondContact OG1-N 3.45Å; T36-S39 PolarHBondContact OG1-OG 3.11Å
37P89.3Confident90.1Very high51 Ų5154.7 Ų54.733%0.33128%0.279SS..THydrogen-bonded Turntrans-47.7-34.5169.4-35.541.6000115K71 L74 C75P37-K71 WeakPolarHBondContact O-CE 3.37Å; P37-L74 HydrophobicContact CG-CB 4.11Å; P37-C75 VanDerWaalsContact CB-SG 3.51Å
38D91.8Very high90.3Very high151 Ų15150.7 Ų50.781%0.80726%0.255SS*.THydrogen-bonded Turntrans-93.9-1.2-173.9-54.7-49.7000113.6T36T36-D38 PolarHBondContact O-N 3.41Å; T36-D38 VanDerWaalsContact O-N 3.13Å; T36-D38 PolarHBondContact OG1-N 2.59Å
39S92.4Very high90.6Very high23 Ų2348.8 Ų48.816%0.16125%0.249CC..SBendtrans-63.4140.6-178.3-58.10000111.9T36 T41 K71T36-S39 PolarHBondContact N-OG 3.35Å; T36-S39 WeakPolarHBondContact O-CB 3.34Å; T36-S39 PolarHBondContact O-N 3.33Å; T36-S39 VanDerWaalsContact O-N 3.14Å; T36-S39 PolarHBondContact O-OG 3.35Å; T36-S39 PolarHBondContact OG1-N 3.45Å; T36-S39 PolarHBondContact OG1-OG 3.11Å; S39-T41 PolarHBondContact O-N 3.38Å; S39-K71 WeakPolarHBondContact O-CE 3.32Å; S39-K71 PolarHBondContact O-NZ 2.84Å
40D94.4Very high90.7Very high94 Ų9455.2 Ų55.250%0.50328%0.281SS..  trans-71.2110175-172.2-25000110.2E42 E43 I44D40-E42 VanDerWaalsContact C-N 3.3Å; D40-E42 PolarHBondContact O-N 3.16Å; D40-E42 WeakPolarHBondContact OD1-CB 3.26Å; D40-E42 PolarHBondContact OD1-N 3.49Å; D40-E43 HydrophobicContact CB-CB 3.93Å; D40-E43 PolarHBondContact O-N 2.86Å; D40-E43 PolarHBondContact OD1-N 3.06Å; D40-I44 WeakPolarHBondContact O-CG1 3.4Å; D40-I44 PolarHBondContact O-N 3.43Å; D40-I44 VanDerWaalsContact O-N 3.12Å
41T94.6Very high90.6Very high7 Ų759.8 Ų59.84%0.04330%0.3CS..Hα-helixtrans-64.3-34.6-178.3-56.90000112.3S39 L45 Q64 I67 E68 K71S39-T41 PolarHBondContact O-N 3.38Å; T41-L45 WeakPolarHBondContact O-CB 3.47Å; T41-L45 PolarHBondContact O-N 2.8Å; T41-Q64 HydrophobicContact CG2-CG 3.79Å; T41-I67 HydrophobicContact CG2-CB 4.01Å; T41-I67 HydrophobicContact CG2-CD1 4.36Å; T41-I67 HydrophobicContact CG2-CG2 3.81Å; T41-E68 VanDerWaalsContact CB-OE1 3.26Å; T41-E68 WeakPolarHBondContact CB-OE1 3.37Å; T41-E68 HydrophobicContact CG2-CG 4.33Å; T41-E68 WeakPolarHBondContact CG2-OE1 3.38Å; T41-E68 PolarHBondContact OG1-OE1 2.89Å; T41-K71 PolarHBondContact OG1-NZ 3.29Å
42E93.8Very high90.7Very high103 Ų10360 Ų6048%0.48130%0.301SS..Hα-helixtrans-72.9-38.4-178.6-170.462.4-157.500110.7D40 L45 K46D40-E42 VanDerWaalsContact C-N 3.3Å; D40-E42 PolarHBondContact O-N 3.16Å; D40-E42 WeakPolarHBondContact OD1-CB 3.26Å; D40-E42 PolarHBondContact OD1-N 3.49Å; E42-L45 PolarHBondContact O-N 2.97Å; E42-K46 VanDerWaalsContact O-CB 3.3Å; E42-K46 WeakPolarHBondContact O-CB 3.46Å; E42-K46 PolarHBondContact O-N 3.07Å
43E93.9Very high90.7Very high139 Ų13964.6 Ų64.665%0.6533%0.332SS*.Hα-helixtrans-62.1-49.7174.1-173.7171.2-163.900111.4D40 L45 K46 E47D40-E43 HydrophobicContact CB-CB 3.93Å; D40-E43 PolarHBondContact O-N 2.86Å; D40-E43 PolarHBondContact OD1-N 3.06Å; E43-L45 VanDerWaalsContact C-N 3.34Å; E43-L45 PolarHBondContact O-N 3.18Å; E43-K46 WeakPolarHBondContact O-CB 3.23Å; E43-K46 PolarHBondContact O-N 3.36Å; E43-E47 PolarHBondContact O-N 3.35Å
44I92.7Very high90.8Very high29 Ų2964.8 Ų64.815%0.14933%0.333CS..Hα-helixtrans-58.6-48176.1-66.7167.9000110.1L32 L35 D40 K46 E47 L48 I67L32-I44 HydrophobicContact CD2-CG2 4.14Å; L35-I44 HydrophobicContact CD1-CD1 3.58Å; D40-I44 WeakPolarHBondContact O-CG1 3.4Å; D40-I44 PolarHBondContact O-N 3.43Å; D40-I44 VanDerWaalsContact O-N 3.12Å; I44-K46 VanDerWaalsContact C-N 3.29Å; I44-K46 PolarHBondContact O-N 3.02Å; I44-E47 PolarHBondContact O-N 2.98Å; I44-L48 HydrophobicContact CG2-CD1 4.07Å; I44-L48 HydrophobicContact CG2-CG 4.19Å; I44-L48 VanDerWaalsContact O-CG 3.31Å; I44-L48 WeakPolarHBondContact O-CG 3.43Å; I44-L48 PolarHBondContact O-N 2.54Å; I44-I67 HydrophobicContact CB-CD1 4.5Å; I44-I67 HydrophobicContact CG2-CD1 3.87Å
45L93.1Very high90.9Very high2 Ų260.2 Ų60.21%0.0131%0.312CS..Hα-helixtrans-59.9-41.3-179.3-178.464.5000111.6T41 E42 E43 L48 C49 K60 V63 Q64 I67T41-L45 WeakPolarHBondContact O-CB 3.47Å; T41-L45 PolarHBondContact O-N 2.8Å; E42-L45 PolarHBondContact O-N 2.97Å; E43-L45 VanDerWaalsContact C-N 3.34Å; E43-L45 PolarHBondContact O-N 3.18Å; L45-L48 PolarHBondContact O-N 3.17Å; L45-C49 WeakPolarHBondContact O-CB 3.39Å; L45-C49 PolarHBondContact O-N 3.17Å; L45-C49 PolarHBondContact O-SG 3.31Å; L45-K60 HydrophobicContact CD1-CG 4.44Å; L45-K60 HydrophobicContact CD2-CB 4.19Å; L45-K60 HydrophobicContact CD2-CG 4.36Å; L45-K60 HydrophobicContact CG-CG 4.47Å; L45-V63 HydrophobicContact CD1-CB 3.78Å; L45-V63 HydrophobicContact CD1-CG1 3.62Å; L45-Q64 HydrophobicContact CD2-CB 4.07Å; L45-Q64 HydrophobicContact CD2-CG 4.47Å; L45-I67 HydrophobicContact CB-CD1 4.44Å
46K91.8Very high91Very high135 Ų13563.2 Ų63.259%0.58733%0.331SS*.Hα-helixtrans-62.9-44.1177.3-170.3-171.5177.7-1780111.2E42 E43 I44 C49 M50E42-K46 VanDerWaalsContact O-CB 3.3Å; E42-K46 WeakPolarHBondContact O-CB 3.46Å; E42-K46 PolarHBondContact O-N 3.07Å; E43-K46 WeakPolarHBondContact O-CB 3.23Å; E43-K46 PolarHBondContact O-N 3.36Å; I44-K46 VanDerWaalsContact C-N 3.29Å; I44-K46 PolarHBondContact O-N 3.02Å; K46-C49 PolarHBondContact O-N 3.28Å; K46-M50 HydrophobicContact CD-CE 4.27Å; K46-M50 HydrophobicContact CG-CE 3.89Å; K46-M50 WeakPolarHBondContact O-CG 3.43Å; K46-M50 PolarHBondContact O-N 3.45Å; K46-M50 VanDerWaalsContact O-N 3.11Å
47E90.6Very high91Very high69 Ų6967.2 Ų67.232%0.32235%0.346SS..Hα-helixtrans-62.4-45.3175.4-168.7-172165.100111.8E43 I44 C49 M50 K51E43-E47 PolarHBondContact O-N 3.35Å; I44-E47 PolarHBondContact O-N 2.98Å; E47-C49 PolarHBondContact O-N 2.96Å; E47-M50 PolarHBondContact O-N 3.02Å; E47-K51 HydrophobicContact CG-CD 4.08Å; E47-K51 PolarHBondContact O-N 3.35Å; E47-K51 WeakPolarHBondContact OE1-CE 3.43Å; E47-K51 IonicContact OE1-NZ 3.27Å; E47-K51 PolarHBondContact OE1-NZ 2.83Å
48L91Very high91.1Very high1 Ų174.2 Ų74.21%0.00537%0.371CS..Hα-helixtrans-59.8-44.6177.5-70.6-176.2000111.9I30 L32 I44 L45 M50 K51 E52 I55 V63 I67 Y236I30-L48 HydrophobicContact CG2-CD2 3.39Å; L32-L48 HydrophobicContact CD2-CD1 4.35Å; L32-L48 HydrophobicContact CD2-CD2 4.25Å; I44-L48 HydrophobicContact CG2-CD1 4.07Å; I44-L48 HydrophobicContact CG2-CG 4.19Å; I44-L48 VanDerWaalsContact O-CG 3.31Å; I44-L48 WeakPolarHBondContact O-CG 3.43Å; I44-L48 PolarHBondContact O-N 2.54Å; L45-L48 PolarHBondContact O-N 3.17Å; L48-M50 VanDerWaalsContact C-N 3.3Å; L48-M50 PolarHBondContact O-N 2.85Å; L48-K51 PolarHBondContact O-N 2.74Å; L48-E52 WeakPolarHBondContact O-CB 3.38Å; L48-E52 PolarHBondContact O-N 2.98Å; L48-I55 HydrophobicContact CB-CD1 4.1Å; L48-V63 HydrophobicContact CD1-CG1 4.01Å; L48-I67 HydrophobicContact CD1-CD1 4.04Å; L48-Y236 HydrophobicContact CD2-CD1 3.87Å; L48-Y236 HydrophobicContact CD2-CE1 3.51Å
49C89.9Confident91.1Very high26 Ų2671.7 Ų71.718%0.17635%0.35CS..Hα-helixtrans-66.1-32178.5-65.80000112.7L45 K46 E47 K60L45-C49 WeakPolarHBondContact O-CB 3.39Å; L45-C49 PolarHBondContact O-N 3.17Å; L45-C49 PolarHBondContact O-SG 3.31Å; K46-C49 PolarHBondContact O-N 3.28Å; E47-C49 PolarHBondContact O-N 2.96Å; C49-K60 WeakPolarHBondContact SG-CE 3.36Å
50M89Confident91.1Very high138 Ų13873 Ų7368%0.6835%0.353SS*.Hα-helixtrans-71.4-39.4175.5-77-166.4-90.200112.3K46 E47 L48K46-M50 HydrophobicContact CD-CE 4.27Å; K46-M50 HydrophobicContact CG-CE 3.89Å; K46-M50 WeakPolarHBondContact O-CG 3.43Å; K46-M50 PolarHBondContact O-N 3.45Å; K46-M50 VanDerWaalsContact O-N 3.11Å; E47-M50 PolarHBondContact O-N 3.02Å; L48-M50 VanDerWaalsContact C-N 3.3Å; L48-M50 PolarHBondContact O-N 2.85Å
51K87.2Confident91.1Very high96 Ų9674.1 Ų74.142%0.41736%0.358SS..Hα-helixtrans-89.7-27.1-174-71-178.4175.1178.60114.3E47 L48 P53 Y236E47-K51 HydrophobicContact CG-CD 4.08Å; E47-K51 PolarHBondContact O-N 3.35Å; E47-K51 WeakPolarHBondContact OE1-CE 3.43Å; E47-K51 IonicContact OE1-NZ 3.27Å; E47-K51 PolarHBondContact OE1-NZ 2.83Å; L48-K51 PolarHBondContact O-N 2.74Å; K51-P53 WeakPolarHBondContact O-CD 3.46Å; K51-Y236 HydrophobicContact CB-CE1 3.81Å; K51-Y236 HydrophobicContact CD-CD1 3.84Å; K51-Y236 HydrophobicContact CD-CE1 3.57Å; K51-Y236 HydrophobicContact CG-CE1 4.31Å
52E90.3Very high91.1Very high6 Ų677.1 Ų77.13%0.02837%0.371CS..  trans-116.699.5-175.5-177.252-115.500112.2L17 K28 I30 L48 L54 I55L17-E52 HydrophobicContact CD1-CG 3.87Å; K28-E52 WeakPolarHBondContact CD-OE2 3.41Å; K28-E52 VanDerWaalsContact CE-OE2 3.25Å; K28-E52 WeakPolarHBondContact CE-OE2 2.96Å; K28-E52 IonicContact NZ-OE2 2.75Å; K28-E52 PolarHBondContact NZ-OE2 3.08Å; I30-E52 HydrophobicContact CD1-CG 4.27Å; L48-E52 WeakPolarHBondContact O-CB 3.38Å; L48-E52 PolarHBondContact O-N 2.98Å; E52-L54 HydrophobicContact CG-CB 4.2Å; E52-L54 PolarHBondContact O-N 3.42Å; E52-L54 WeakPolarHBondContact OE1-CB 2.92Å; E52-L54 WeakPolarHBondContact OE1-CG 3.46Å; E52-L54 PolarHBondContact OE1-N 3.01Å; E52-I55 HydrophobicContact CB-CD1 4.07Å; E52-I55 HydrophobicContact CB-CG1 4.22Å; E52-I55 HydrophobicContact CG-CD1 4.1Å; E52-I55 HydrophobicContact CG-CG1 3.91Å; E52-I55 PolarHBondContact O-N 2.76Å
53P89Confident91.1Very high110 Ų11072.2 Ų72.271%0.71435%0.348SS*.THydrogen-bonded Turntrans-60.2-21.6-178.5-23.833.3000114.6K51 I55K51-P53 WeakPolarHBondContact O-CD 3.46Å; P53-I55 PolarHBondContact O-N 3.36Å
54L88Confident91.2Very high21 Ų2168.9 Ų68.911%0.1133%0.333CS..THydrogen-bonded Turntrans-70.5-20.9175.4-69.5173.5000112.9M1 L17 Y19 E52 T56M1-L54 HydrophobicContact CB-CD2 3.79Å; M1-L54 HydrophobicContact SD-CD1 4.47Å; M1-L54 HydrophobicContact SD-CD2 4.5Å; L17-L54 HydrophobicContact CD1-CD1 4.36Å; Y19-L54 HydrophobicContact CD1-CD1 4.13Å; Y19-L54 HydrophobicContact CD2-CD1 4.46Å; Y19-L54 HydrophobicContact CG-CD1 4Å; E52-L54 HydrophobicContact CG-CB 4.2Å; E52-L54 PolarHBondContact O-N 3.42Å; E52-L54 WeakPolarHBondContact OE1-CB 2.92Å; E52-L54 WeakPolarHBondContact OE1-CG 3.46Å; E52-L54 PolarHBondContact OE1-N 3.01Å; L54-T56 PolarHBondContact O-N 3.02Å; L54-T56 VanDerWaalsContact O-N 3.16Å
55I89.4Confident91.4Very high6 Ų673.2 Ų73.23%0.03135%0.352CS..SBendtrans-8780.5174.8-57.2175.5000108.9F6 I30 L48 E52 P53 V63F6-I55 HydrophobicContact CE1-CG1 4.35Å; I30-I55 HydrophobicContact CD1-CD1 3.59Å; L48-I55 HydrophobicContact CB-CD1 4.1Å; E52-I55 HydrophobicContact CB-CD1 4.07Å; E52-I55 HydrophobicContact CB-CG1 4.22Å; E52-I55 HydrophobicContact CG-CD1 4.1Å; E52-I55 HydrophobicContact CG-CG1 3.91Å; E52-I55 PolarHBondContact O-N 2.76Å; P53-I55 PolarHBondContact O-N 3.36Å; I55-V63 HydrophobicContact CD1-CG1 4.46Å; I55-V63 HydrophobicContact CD1-CG2 4.25Å; I55-V63 HydrophobicContact CG1-CG2 4.35Å; I55-V63 HydrophobicContact CG2-CG2 3.87Å
56T90.5Very high91.6Very high71 Ų7173.9 Ų73.944%0.43636%0.356SS..  trans-71.8161173.763.60000111.8L54 K58 R59 K60L54-T56 PolarHBondContact O-N 3.02Å; L54-T56 VanDerWaalsContact O-N 3.16Å; T56-K58 PolarHBondContact O-N 3.47Å; T56-R59 WeakPolarHBondContact O-CA 3.49Å; T56-R59 PolarHBondContact O-N 3.13Å; T56-K60 PolarHBondContact O-N 3.09Å
57E89Confident91.8Very high133 Ų13367.5 Ų67.562%0.62133%0.328SS*.G310 helixtrans-46.4-38.6173.1-68.7-60.114100113.7R59 K60E57-R59 PolarHBondContact O-N 3.04Å; E57-R59 VanDerWaalsContact O-N 3.13Å; E57-K60 WeakPolarHBondContact O-CB 3.22Å; E57-K60 PolarHBondContact O-N 3.2Å; E57-K60 WeakPolarHBondContact OE1-CE 3.46Å; E57-K60 IonicContact OE1-NZ 3.75Å; E57-K60 PolarHBondContact OE1-NZ 3.19Å; E57-K60 WeakPolarHBondContact OE2-CD 3.12Å; E57-K60 WeakPolarHBondContact OE2-CE 3.48Å; E57-K60 IonicContact OE2-NZ 2.82Å; E57-K60 PolarHBondContact OE2-NZ 2.82Å
58K90.9Very high92.1Very high199 Ų19968.1 Ų68.187%0.86533%0.331SS*.G310 helixtrans-64-18.6178.8-65.6-175.4179.3-178.40114.1T56T56-K58 PolarHBondContact O-N 3.47Å
59R92.1Very high92.3Very high97 Ų9774.6 Ų74.637%0.36636%0.356SS..G310 helixtrans-104.2-4.8-178.8-61.3-59.2-172.1176.9-3.3112.8L3 F6 T56 E57 I61 Q62 V63L3-R59 HydrophobicContact CD2-CG 4.36Å; F6-R59 HydrophobicContact CE2-CB 4.12Å; F6-R59 HydrophobicContact CE2-CG 4.29Å; F6-R59 HydrophobicContact CZ-CB 4.03Å; F6-R59 HydrophobicContact CZ-CG 4.4Å; T56-R59 WeakPolarHBondContact O-CA 3.49Å; T56-R59 PolarHBondContact O-N 3.13Å; E57-R59 PolarHBondContact O-N 3.04Å; E57-R59 VanDerWaalsContact O-N 3.13Å; R59-I61 PolarHBondContact O-N 2.75Å; R59-Q62 WeakPolarHBondContact O-CB 3.43Å; R59-Q62 PolarHBondContact O-N 3.03Å; R59-Q62 VanDerWaalsContact O-N 3.15Å; R59-V63 PolarHBondContact O-N 3.27Å
60K91.7Very high92.6Very high50 Ų5073.5 Ų73.522%0.21735%0.348CS..Hα-helixtrans-55.5-51.1-177.1-85.1-170.5178170.80113.3L45 C49 T56 E57 Q62 V63 Q64L45-K60 HydrophobicContact CD1-CG 4.44Å; L45-K60 HydrophobicContact CD2-CB 4.19Å; L45-K60 HydrophobicContact CD2-CG 4.36Å; L45-K60 HydrophobicContact CG-CG 4.47Å; C49-K60 WeakPolarHBondContact SG-CE 3.36Å; T56-K60 PolarHBondContact O-N 3.09Å; E57-K60 WeakPolarHBondContact O-CB 3.22Å; E57-K60 PolarHBondContact O-N 3.2Å; E57-K60 WeakPolarHBondContact OE1-CE 3.46Å; E57-K60 IonicContact OE1-NZ 3.75Å; E57-K60 PolarHBondContact OE1-NZ 3.19Å; E57-K60 WeakPolarHBondContact OE2-CD 3.12Å; E57-K60 WeakPolarHBondContact OE2-CE 3.48Å; E57-K60 IonicContact OE2-NZ 2.82Å; E57-K60 PolarHBondContact OE2-NZ 2.82Å; K60-Q62 PolarHBondContact O-N 2.65Å; K60-V63 PolarHBondContact O-N 2.82Å; K60-V63 VanDerWaalsContact O-N 3.08Å; K60-Q64 WeakPolarHBondContact O-CB 3.45Å; K60-Q64 PolarHBondContact O-N 2.9Å
61I93.7Very high92.8Very high118 Ų11868.1 Ų68.161%0.60532%0.321SS*.Hα-helixtrans-56.9-43.4179.5-60.8172.9000110.5R59 Q64 E65R59-I61 PolarHBondContact O-N 2.75Å; I61-Q64 WeakPolarHBondContact O-CB 3.19Å; I61-Q64 PolarHBondContact O-N 2.9Å; I61-E65 WeakPolarHBondContact O-CG 3.44Å; I61-E65 PolarHBondContact O-N 2.86Å
62Q95Very high93.1Very high70 Ų7067.5 Ų67.533%0.32733%0.329SS..Hα-helixtrans-63.9-43.8177.6-173.9174.617.800111.9F6 R59 K60 Q64 E65 L66F6-Q62 HydrophobicContact CD2-CG 4.05Å; F6-Q62 HydrophobicContact CE2-CG 4.24Å; R59-Q62 WeakPolarHBondContact O-CB 3.43Å; R59-Q62 PolarHBondContact O-N 3.03Å; R59-Q62 VanDerWaalsContact O-N 3.15Å; K60-Q62 PolarHBondContact O-N 2.65Å; Q62-Q64 VanDerWaalsContact C-N 3.35Å; Q62-E65 PolarHBondContact O-N 2.93Å; Q62-L66 VanDerWaalsContact O-CG 3.23Å; Q62-L66 WeakPolarHBondContact O-CG 3.49Å; Q62-L66 PolarHBondContact O-N 3.46Å; Q62-L66 VanDerWaalsContact O-N 3.17Å
63V95Very high93.2Very high0 Ų070.1 Ų70.10%034%0.34CS..Hα-helixtrans-66.4-38.3177.5176.10000111.3F6 I15 L45 L48 I55 R59 K60 L66 I67F6-V63 HydrophobicContact CD1-CG2 4.39Å; F6-V63 HydrophobicContact CE1-CG2 3.6Å; F6-V63 HydrophobicContact CE2-CG2 4.16Å; F6-V63 HydrophobicContact CZ-CG2 3.46Å; F6-V63 VanDerWaalsContact CZ-CG2 3.46Å; I15-V63 HydrophobicContact CD1-CG1 4Å; L45-V63 HydrophobicContact CD1-CB 3.78Å; L45-V63 HydrophobicContact CD1-CG1 3.62Å; L48-V63 HydrophobicContact CD1-CG1 4.01Å; I55-V63 HydrophobicContact CD1-CG1 4.46Å; I55-V63 HydrophobicContact CD1-CG2 4.25Å; I55-V63 HydrophobicContact CG1-CG2 4.35Å; I55-V63 HydrophobicContact CG2-CG2 3.87Å; R59-V63 PolarHBondContact O-N 3.27Å; K60-V63 PolarHBondContact O-N 2.82Å; K60-V63 VanDerWaalsContact O-N 3.08Å; V63-L66 WeakPolarHBondContact O-CB 3.49Å; V63-L66 PolarHBondContact O-N 2.89Å; V63-I67 HydrophobicContact CG1-CD1 4.06Å; V63-I67 HydrophobicContact CG1-CG1 4.47Å; V63-I67 WeakPolarHBondContact O-CG1 3.12Å; V63-I67 PolarHBondContact O-N 3.24Å
64Q96.1Very high93.2Very high70 Ų7067.3 Ų67.333%0.32732%0.318SS..Hα-helixtrans-58.2-49.2174.7-169.3176.28.100111.5T41 L45 K60 I61 Q62 L66 I67 E68T41-Q64 HydrophobicContact CG2-CG 3.79Å; L45-Q64 HydrophobicContact CD2-CB 4.07Å; L45-Q64 HydrophobicContact CD2-CG 4.47Å; K60-Q64 WeakPolarHBondContact O-CB 3.45Å; K60-Q64 PolarHBondContact O-N 2.9Å; I61-Q64 WeakPolarHBondContact O-CB 3.19Å; I61-Q64 PolarHBondContact O-N 2.9Å; Q62-Q64 VanDerWaalsContact C-N 3.35Å; Q64-L66 VanDerWaalsContact C-N 3.25Å; Q64-L66 PolarHBondContact O-N 2.89Å; Q64-I67 PolarHBondContact O-N 2.69Å; Q64-E68 PolarHBondContact O-N 2.9Å
65E96.7Very high93.1Very high119 Ų11970.3 Ų70.356%0.55634%0.341SS*.Hα-helixtrans-58.5-37.1175.6-72172.7-179.700112.4I61 Q62 R69I61-E65 WeakPolarHBondContact O-CG 3.44Å; I61-E65 PolarHBondContact O-N 2.86Å; Q62-E65 PolarHBondContact O-N 2.93Å; E65-R69 VanDerWaalsContact O-CG 3.29Å; E65-R69 WeakPolarHBondContact O-CG 3.33Å; E65-R69 PolarHBondContact O-N 3.35Å
66L97Very high92.9Very high17 Ų1772.7 Ų72.79%0.08936%0.357CS..Hα-helixtrans-67.8-41.7177.1-66.3171.8000111.8F6 L8 I15 Q62 V63 Q64 R69 L70F6-L66 HydrophobicContact CB-CD1 3.43Å; F6-L66 VanDerWaalsContact CB-CD1 3.43Å; F6-L66 HydrophobicContact CD1-CD1 4.2Å; F6-L66 HydrophobicContact CD2-CD1 4.25Å; F6-L66 HydrophobicContact CG-CD1 3.75Å; L8-L66 HydrophobicContact CD1-CB 3.51Å; L8-L66 HydrophobicContact CD1-CD1 4.5Å; L8-L66 HydrophobicContact CD1-CD2 3.44Å; L8-L66 VanDerWaalsContact CD1-CD2 3.44Å; L8-L66 HydrophobicContact CD1-CG 3.93Å; I15-L66 HydrophobicContact CD1-CB 3.98Å; I15-L66 HydrophobicContact CG1-CB 4.47Å; I15-L66 HydrophobicContact CG2-CD1 4.23Å; Q62-L66 VanDerWaalsContact O-CG 3.23Å; Q62-L66 WeakPolarHBondContact O-CG 3.49Å; Q62-L66 PolarHBondContact O-N 3.46Å; Q62-L66 VanDerWaalsContact O-N 3.17Å; V63-L66 WeakPolarHBondContact O-CB 3.49Å; V63-L66 PolarHBondContact O-N 2.89Å; Q64-L66 VanDerWaalsContact C-N 3.25Å; Q64-L66 PolarHBondContact O-N 2.89Å; L66-R69 PolarHBondContact O-N 2.54Å; L66-L70 WeakPolarHBondContact O-CG 3.34Å; L66-L70 PolarHBondContact O-N 3.37Å
67I95.8Very high92.6Very high0 Ų074.8 Ų74.80%038%0.375CS..Hα-helixtrans-63-45.5175.2-63.8163.4000110.2I15 L32 L35 T41 I44 L45 L48 V63 Q64 R69 L70 K71I15-I67 HydrophobicContact CD1-CG1 4.12Å; L32-I67 HydrophobicContact CD1-CG1 4.38Å; L35-I67 HydrophobicContact CD1-CG2 4.11Å; T41-I67 HydrophobicContact CG2-CB 4.01Å; T41-I67 HydrophobicContact CG2-CD1 4.36Å; T41-I67 HydrophobicContact CG2-CG2 3.81Å; I44-I67 HydrophobicContact CB-CD1 4.5Å; I44-I67 HydrophobicContact CG2-CD1 3.87Å; L45-I67 HydrophobicContact CB-CD1 4.44Å; L48-I67 HydrophobicContact CD1-CD1 4.04Å; V63-I67 HydrophobicContact CG1-CD1 4.06Å; V63-I67 HydrophobicContact CG1-CG1 4.47Å; V63-I67 WeakPolarHBondContact O-CG1 3.12Å; V63-I67 PolarHBondContact O-N 3.24Å; Q64-I67 PolarHBondContact O-N 2.69Å; I67-R69 VanDerWaalsContact C-N 3.3Å; I67-R69 PolarHBondContact O-N 2.84Å; I67-L70 WeakPolarHBondContact O-CB 3.41Å; I67-L70 PolarHBondContact O-N 3.44Å; I67-L70 VanDerWaalsContact O-N 3.07Å; I67-K71 HydrophobicContact CG2-CD 4.12Å; I67-K71 HydrophobicContact CG2-CG 4.46Å; I67-K71 WeakPolarHBondContact O-CG 3.34Å; I67-K71 PolarHBondContact O-N 3.03Å
68E96.4Very high92.5Very high82 Ų8269.6 Ų69.638%0.38335%0.354SS..Hα-helixtrans-62.5-36.4177.6-70-58.7161.200112.6T41 Q64 L70 K71 S72T41-E68 VanDerWaalsContact CB-OE1 3.26Å; T41-E68 WeakPolarHBondContact CB-OE1 3.37Å; T41-E68 HydrophobicContact CG2-CG 4.33Å; T41-E68 WeakPolarHBondContact CG2-OE1 3.38Å; T41-E68 PolarHBondContact OG1-OE1 2.89Å; Q64-E68 PolarHBondContact O-N 2.9Å; E68-L70 VanDerWaalsContact C-N 3.34Å; E68-L70 PolarHBondContact O-N 2.88Å; E68-K71 PolarHBondContact O-N 2.91Å; E68-K71 IonicContact OE1-NZ 2.88Å; E68-K71 IonicContact OE2-NZ 3.25Å; E68-S72 WeakPolarHBondContact O-CB 3.39Å; E68-S72 PolarHBondContact O-N 2.98Å
69R96.4Very high92.4Very high138 Ų13864.8 Ų64.852%0.52133%0.333SS..Hα-helixtrans-64.5-37.4172.7-76.3176.363.7-177.3-1.9112.8L8 Y10 E65 L66 I67 K73L8-R69 HydrophobicContact CD2-CB 4.22Å; Y10-R69 PolarHBondContact OH-NH2 2.76Å; E65-R69 VanDerWaalsContact O-CG 3.29Å; E65-R69 WeakPolarHBondContact O-CG 3.33Å; E65-R69 PolarHBondContact O-N 3.35Å; L66-R69 PolarHBondContact O-N 2.54Å; I67-R69 VanDerWaalsContact C-N 3.3Å; I67-R69 PolarHBondContact O-N 2.84Å; R69-K73 PolarHBondContact O-N 3.07Å; R69-K73 VanDerWaalsContact O-N 3.11Å
70L94.7Very high92.2Very high2 Ų262.9 Ų62.91%0.0133%0.332CS..Hα-helixtrans-65.4-47.8174.3-72172.4000110.6L8 R9 Y10 P13 I15 L32 L35 L66 I67 E68 S72 K73 L74L8-L70 HydrophobicContact CD1-CD1 4.46Å; L8-L70 HydrophobicContact CD1-CD2 4.45Å; L8-L70 HydrophobicContact CD1-CG 4.16Å; L8-L70 HydrophobicContact CD2-CD2 3.5Å; L8-L70 HydrophobicContact CD2-CG 3.78Å; L8-L70 HydrophobicContact CG-CD1 4.5Å; L8-L70 HydrophobicContact CG-CD2 3.71Å; L8-L70 HydrophobicContact CG-CG 3.95Å; R9-L70 WeakPolarHBondContact O-CD2 3.33Å; Y10-L70 HydrophobicContact CD1-CD2 3.81Å; Y10-L70 HydrophobicContact CE1-CD2 4.25Å; P13-L70 HydrophobicContact CB-CD1 4.34Å; P13-L70 HydrophobicContact CB-CD2 4.27Å; I15-L70 HydrophobicContact CG1-CD1 4.22Å; L32-L70 HydrophobicContact CD1-CD1 3.7Å; L35-L70 HydrophobicContact CD2-CB 3.5Å; L35-L70 VanDerWaalsContact CD2-CB 3.5Å; L35-L70 HydrophobicContact CD2-CD1 4.18Å; L35-L70 HydrophobicContact CD2-CG 4.46Å; L66-L70 WeakPolarHBondContact O-CG 3.34Å; L66-L70 PolarHBondContact O-N 3.37Å; I67-L70 WeakPolarHBondContact O-CB 3.41Å; I67-L70 PolarHBondContact O-N 3.44Å; I67-L70 VanDerWaalsContact O-N 3.07Å; E68-L70 VanDerWaalsContact C-N 3.34Å; E68-L70 PolarHBondContact O-N 2.88Å; L70-S72 VanDerWaalsContact C-N 3.35Å; L70-S72 PolarHBondContact O-N 3.19Å; L70-K73 PolarHBondContact O-N 3.06Å; L70-K73 VanDerWaalsContact O-N 3.16Å; L70-L74 WeakPolarHBondContact O-CG 3.33Å; L70-L74 PolarHBondContact O-N 2.86Å
71K94.3Very high92.4Very high26 Ų2666.3 Ų66.311%0.11335%0.347CS..Hα-helixtrans-56.9-47.3175.8-68.8172.962.5178.60111.6L35 P37 S39 T41 I67 E68 K73 L74 C75L35-K71 HydrophobicContact CD1-CD 4.4Å; L35-K71 HydrophobicContact CD1-CG 3.95Å; L35-K71 HydrophobicContact CD2-CG 4.25Å; L35-K71 HydrophobicContact CG-CG 4.22Å; P37-K71 WeakPolarHBondContact O-CE 3.37Å; S39-K71 WeakPolarHBondContact O-CE 3.32Å; S39-K71 PolarHBondContact O-NZ 2.84Å; T41-K71 PolarHBondContact OG1-NZ 3.29Å; I67-K71 HydrophobicContact CG2-CD 4.12Å; I67-K71 HydrophobicContact CG2-CG 4.46Å; I67-K71 WeakPolarHBondContact O-CG 3.34Å; I67-K71 PolarHBondContact O-N 3.03Å; E68-K71 PolarHBondContact O-N 2.91Å; E68-K71 IonicContact OE1-NZ 2.88Å; E68-K71 IonicContact OE2-NZ 3.25Å; K71-K73 VanDerWaalsContact C-N 3.32Å; K71-K73 PolarHBondContact O-N 3.31Å; K71-L74 WeakPolarHBondContact O-CB 3.09Å; K71-L74 PolarHBondContact O-N 3.02Å; K71-L74 VanDerWaalsContact O-N 3.07Å; K71-C75 PolarHBondContact O-N 2.98Å; K71-C75 PolarHBondContact O-SG 2.88Å; K71-C75 VanDerWaalsContact O-SG 3.35Å
72S93.6Very high92.5Very high83 Ų8361.3 Ų61.358%0.5832%0.321SS*.Hα-helixtrans-59.1-39.8176.91780000112.7E68 L70 C75 S76E68-S72 WeakPolarHBondContact O-CB 3.39Å; E68-S72 PolarHBondContact O-N 2.98Å; L70-S72 VanDerWaalsContact C-N 3.35Å; L70-S72 PolarHBondContact O-N 3.19Å; S72-C75 PolarHBondContact O-N 3.16Å; S72-S76 PolarHBondContact O-N 3.31Å
73K92.5Very high92.6Very high60 Ų6060 Ų6026%0.26133%0.326SS..Hα-helixtrans-67.6-37.1174.8-173.680.3175.2-167.40111.6Y10 Y11 R69 L70 K71 C75 S76 E429Y10-K73 HydrophobicContact CD1-CB 3.57Å; Y10-K73 HydrophobicContact CD1-CD 4.16Å; Y10-K73 HydrophobicContact CD1-CG 3.45Å; Y10-K73 VanDerWaalsContact CD1-CG 3.45Å; Y10-K73 HydrophobicContact CE1-CB 3.57Å; Y10-K73 HydrophobicContact CE1-CD 4.2Å; Y10-K73 HydrophobicContact CE1-CG 3.79Å; Y10-K73 HydrophobicContact CG-CG 4.13Å; Y11-K73 WeakPolarHBondContact OH-CE 3.29Å; R69-K73 PolarHBondContact O-N 3.07Å; R69-K73 VanDerWaalsContact O-N 3.11Å; L70-K73 PolarHBondContact O-N 3.06Å; L70-K73 VanDerWaalsContact O-N 3.16Å; K71-K73 VanDerWaalsContact C-N 3.32Å; K71-K73 PolarHBondContact O-N 3.31Å; K73-C75 VanDerWaalsContact C-N 3.27Å; K73-C75 PolarHBondContact O-N 2.83Å; K73-S76 WeakPolarHBondContact O-CB 3.49Å; K73-S76 PolarHBondContact O-N 3.11Å; K73-S76 VanDerWaalsContact O-N 3.09Å; K73-S76 PolarHBondContact O-OG 2.88Å; K73-E429 IonicContact NZ-OE2 3.45Å; K73-E429 PolarHBondContact NZ-OE2 3.23Å
74L87.8Confident92.6Very high51 Ų5164.6 Ų64.627%0.26735%0.348SS..Hα-helixtrans-64-31.5174.9-68.4172.3000112.6P13 L35 P37 L70 K71 S76P13-L74 HydrophobicContact CG-CD1 4.18Å; P13-L74 HydrophobicContact CG-CD2 4.03Å; P13-L74 HydrophobicContact CG-CG 4.43Å; L35-L74 HydrophobicContact CB-CD1 4.36Å; L35-L74 HydrophobicContact CD2-CD1 4.04Å; L35-L74 HydrophobicContact CG-CD1 4Å; L35-L74 WeakPolarHBondContact O-CD1 3.17Å; P37-L74 HydrophobicContact CG-CB 4.11Å; L70-L74 WeakPolarHBondContact O-CG 3.33Å; L70-L74 PolarHBondContact O-N 2.86Å; K71-L74 WeakPolarHBondContact O-CB 3.09Å; K71-L74 PolarHBondContact O-N 3.02Å; K71-L74 VanDerWaalsContact O-N 3.07Å; L74-S76 VanDerWaalsContact C-N 3.28Å; L74-S76 PolarHBondContact O-N 2.92Å
75C86.3Confident92.6Very high85 Ų8565.7 Ų65.757%0.57435%0.349SS*.THydrogen-bonded Turntrans-74.9-14.7173.3-60.70000114P37 K71 S72 K73 S77P37-C75 VanDerWaalsContact CB-SG 3.51Å; K71-C75 PolarHBondContact O-N 2.98Å; K71-C75 PolarHBondContact O-SG 2.88Å; K71-C75 VanDerWaalsContact O-SG 3.35Å; S72-C75 PolarHBondContact O-N 3.16Å; K73-C75 VanDerWaalsContact C-N 3.27Å; K73-C75 PolarHBondContact O-N 2.83Å; C75-S77 PolarHBondContact O-N 3.03Å
76S86.5Confident92.5Very high55 Ų5562.3 Ų62.339%0.38533%0.333SS..SBendtrans-67.3132.1-175.870.20000110.7S72 K73 L74 S78S72-S76 PolarHBondContact O-N 3.31Å; K73-S76 WeakPolarHBondContact O-CB 3.49Å; K73-S76 PolarHBondContact O-N 3.11Å; K73-S76 VanDerWaalsContact O-N 3.09Å; K73-S76 PolarHBondContact O-OG 2.88Å; L74-S76 VanDerWaalsContact C-N 3.28Å; L74-S76 PolarHBondContact O-N 2.92Å; S76-S78 PolarHBondContact O-N 3.15Å
77S82.9Confident92.5Very high116 Ų11665.2 Ų65.281%0.81135%0.347SS*.PPolyproline II helixtrans-61.4129.1178.558.30000110C75C75-S77 PolarHBondContact O-N 3.03Å
78S86.6Confident92.5Very high24 Ų2466.4 Ų66.417%0.16835%0.354CS..PPolyproline II helixtrans-72.6147173.2-53.60000110.9S76 T80 N389S76-S78 PolarHBondContact O-N 3.15Å; S78-T80 PolarHBondContact O-N 3.19Å; S78-N389 PolarHBondContact OG-ND2 3.2Å; S78-N389 PolarHBondContact OG-OD1 3.14Å
79K89Confident92.4Very high98 Ų9871 Ų7143%0.42637%0.368SS..PPolyproline II helixtrans-68.8124.1172.2-170.6166-167.2166.30109.3K81 F82 L390 K446K79-K81 WeakPolarHBondContact CE-O 3.42Å; K79-K81 WeakPolarHBondContact CG-O 3.48Å; K79-F82 HydrophobicContact CB-CE1 4.5Å; K79-F82 HydrophobicContact CB-CE2 4.34Å; K79-F82 HydrophobicContact CB-CZ 3.92Å; K79-F82 HydrophobicContact CD-CD1 4.29Å; K79-F82 HydrophobicContact CD-CE1 3.94Å; K79-F82 HydrophobicContact CD-CZ 4.16Å; K79-F82 HydrophobicContact CG-CE1 4.19Å; K79-F82 HydrophobicContact CG-CE2 4.12Å; K79-F82 HydrophobicContact CG-CZ 3.9Å; K79-F82 WeakPolarHBondContact O-CE2 3.11Å; K79-L390 VanDerWaalsContact O-CD1 3.32Å; K79-L390 WeakPolarHBondContact O-CD1 3.21Å; K79-K446 WeakPolarHBondContact CD-OXT 3.34Å; K79-K446 WeakPolarHBondContact CE-OXT 3.11Å; K79-K446 VanDerWaalsContact NZ-C 3.33Å; K79-K446 PolarHBondContact NZ-OXT 3.24Å
80T89.1Confident92.1Very high56 Ų5664.7 Ų64.734%0.34435%0.345SS..  trans-114.4-4-176.554.20000113.4S78 L390S78-T80 PolarHBondContact O-N 3.19Å; T80-L390 HydrophobicContact CG2-CD1 4.12Å; T80-L390 HydrophobicContact CG2-CD2 4.29Å
81K95Very high92.1Very high122 Ų12264.9 Ų64.953%0.5335%0.345SS..  trans-133126.5179.8-70.2-62.6-175.2-178.80110K79 K411 D412K79-K81 WeakPolarHBondContact CE-O 3.42Å; K79-K81 WeakPolarHBondContact CG-O 3.48Å; K81-K411 WeakPolarHBondContact CE-O 3.36Å; K81-K411 PolarHBondContact NZ-O 2.58Å; K81-D412 WeakPolarHBondContact CA-OD2 3.4Å; K81-D412 HydrophobicContact CD-CB 4.28Å; K81-D412 WeakPolarHBondContact CD-OD1 3.4Å; K81-D412 IonicContact NZ-OD1 3.58Å; K81-D412 PolarHBondContact NZ-OD1 2.85Å
82F96.8Very high92.1Very high14 Ų1470.7 Ų70.76%0.06138%0.376CS..  trans-124.6123-176.6-66.8-98000110.2K79 L402 D412 L414 F426 I433 W445 K446K79-F82 HydrophobicContact CB-CE1 4.5Å; K79-F82 HydrophobicContact CB-CE2 4.34Å; K79-F82 HydrophobicContact CB-CZ 3.92Å; K79-F82 HydrophobicContact CD-CD1 4.29Å; K79-F82 HydrophobicContact CD-CE1 3.94Å; K79-F82 HydrophobicContact CD-CZ 4.16Å; K79-F82 HydrophobicContact CG-CE1 4.19Å; K79-F82 HydrophobicContact CG-CE2 4.12Å; K79-F82 HydrophobicContact CG-CZ 3.9Å; K79-F82 WeakPolarHBondContact O-CE2 3.11Å; F82-L402 HydrophobicContact CD2-CD2 3.92Å; F82-L402 HydrophobicContact CE2-CD2 3.62Å; F82-D412 PolarHBondContact N-OD2 2.79Å; F82-L414 HydrophobicContact CB-CD2 3.95Å; F82-F426 HydrophobicContact CZ-CE1 4.09Å; F82-I433 HydrophobicContact CD1-CD1 3.95Å; F82-I433 HydrophobicContact CD1-CG1 4.19Å; F82-I433 HydrophobicContact CD2-CD1 3.77Å; F82-I433 HydrophobicContact CE1-CD1 3.95Å; F82-I433 HydrophobicContact CE1-CG1 4.01Å; F82-I433 HydrophobicContact CE2-CD1 3.79Å; F82-I433 HydrophobicContact CG-CD1 3.87Å; F82-I433 HydrophobicContact CZ-CD1 3.87Å; F82-I433 HydrophobicContact CZ-CG1 4.26Å; F82-W445 HydrophobicContact CB-CB 3.82Å; F82-K446 VanDerWaalsContact CD1-OXT 3.26Å; F82-K446 WeakPolarHBondContact CD1-OXT 3.42Å
83G95.4Very high92.2Very high43 Ų4370.7 Ų70.744%0.44337%0.369SS..  trans-81.7148.5171.500000110.2Y85 W445 K446G83-Y85 PolarHBondContact O-N 2.99Å; G83-W445 CarbonylContact O-C 3.55Å; G83-W445 VanDerWaalsContact O-CA 3.28Å; G83-W445 WeakPolarHBondContact O-CA 3.33Å; G83-K446 PolarHBondContact N-O 3.48Å; G83-K446 PolarHBondContact O-N 3.05Å
84Q96.3Very high92.5Very high96 Ų9670.5 Ų70.545%0.44937%0.374SS..EExtended strand (participates in β ladder)trans-63.9111.8169-172.3-177.8-74.800109W445Q84-W445 HydrophobicContact CB-CE3 4.04Å; Q84-W445 HydrophobicContact CB-CZ3 3.99Å; Q84-W445 HydrophobicContact CG-CE3 4.48Å; Q84-W445 HydrophobicContact CG-CZ3 4.36Å
85Y95.7Very high92.9Very high93 Ų9368.5 Ų68.537%0.36536%0.364SS..EExtended strand (participates in β ladder)trans-85.6-43.5179.9176.2-107.7000111.5G83 E122 I444 K446G83-Y85 PolarHBondContact O-N 2.99Å; Y85-E122 PolarHBondContact OH-O 2.95Å; Y85-I444 WeakPolarHBondContact CA-O 2.96Å; Y85-I444 WeakPolarHBondContact CB-O 3.43Å; Y85-I444 HydrophobicContact CD1-CB 4.2Å; Y85-I444 HydrophobicContact CD1-CG2 3.83Å; Y85-I444 PolarHBondContact N-O 3.07Å; Y85-K446 HydrophobicContact CD1-CD 4.09Å; Y85-K446 HydrophobicContact CD1-CG 4.36Å; Y85-K446 HydrophobicContact CD2-CB 4.42Å; Y85-K446 HydrophobicContact CD2-CD 3.92Å; Y85-K446 HydrophobicContact CD2-CG 4.33Å; Y85-K446 HydrophobicContact CE1-CD 4.37Å; Y85-K446 HydrophobicContact CE2-CD 4.22Å; Y85-K446 HydrophobicContact CG-CB 4.3Å; Y85-K446 HydrophobicContact CG-CD 3.86Å; Y85-K446 HydrophobicContact CG-CG 3.94Å
86K95.5Very high93.5Very high48 Ų4865.3 Ų65.321%0.20934%0.341CS..EExtended strand (participates in β ladder)trans-155.2150.2-179.2-158.3178.9-68.7-860111.7L88 T121 E122 T123 R443 I444K86-L88 HydrophobicContact CD-CD1 3.87Å; K86-L88 HydrophobicContact CD-CD2 4.08Å; K86-L88 HydrophobicContact CD-CG 3.95Å; K86-L88 HydrophobicContact CG-CD1 4.5Å; K86-L88 HydrophobicContact CG-CD2 4.48Å; K86-L88 HydrophobicContact CG-CG 4.17Å; K86-T121 WeakPolarHBondContact CE-O 3.37Å; K86-E122 WeakPolarHBondContact CE-O 3.23Å; K86-E122 PolarHBondContact NZ-O 3.42Å; K86-T123 VanDerWaalsContact NZ-C 3.33Å; K86-T123 PolarHBondContact NZ-O 3.32Å; K86-R443 WeakPolarHBondContact O-CA 3.44Å; K86-I444 HydrophobicContact CB-CB 4.24Å; K86-I444 HydrophobicContact CB-CG1 4.37Å; K86-I444 PolarHBondContact N-O 3.3Å; K86-I444 VanDerWaalsContact N-O 3.13Å; K86-I444 PolarHBondContact O-N 3.4Å
87I96.6Very high93.9Very high77 Ų7764.9 Ų64.940%0.39534%0.335SS..EExtended strand (participates in β ladder)trans-122.9132167.7-178.1170.5000108.6T441 R443I87-T441 HydrophobicContact CD1-CG2 4.44Å; I87-R443 HydrophobicContact CB-CG 4.31Å; I87-R443 HydrophobicContact CD1-CG 4.4Å; I87-R443 HydrophobicContact CG1-CG 4.08Å
88L95.9Very high94.6Very high25 Ų2559.6 Ų59.613%0.13130%0.298CS..EExtended strand (participates in β ladder)trans-130.9124.9-179.6-69.5166.8000108.9K86 A90 F107 T441 C442K86-L88 HydrophobicContact CD-CD1 3.87Å; K86-L88 HydrophobicContact CD-CD2 4.08Å; K86-L88 HydrophobicContact CD-CG 3.95Å; K86-L88 HydrophobicContact CG-CD1 4.5Å; K86-L88 HydrophobicContact CG-CD2 4.48Å; K86-L88 HydrophobicContact CG-CG 4.17Å; L88-A90 PolarHBondContact O-N 3.04Å; L88-F107 HydrophobicContact CD1-CE1 3.85Å; L88-F107 HydrophobicContact CD1-CZ 3.46Å; L88-F107 VanDerWaalsContact CD1-CZ 3.46Å; L88-T441 CarbonylContact O-C 3.59Å; L88-T441 WeakPolarHBondContact O-CA 3.29Å; L88-T441 WeakPolarHBondContact O-CB 3.39Å; L88-C442 PolarHBondContact N-O 2.98Å; L88-C442 PolarHBondContact O-N 3.23Å
89R94.4Very high95.1Very high180 Ų18059.5 Ų59.568%0.67930%0.298SS*.EExtended strand (participates in β ladder)trans-8397167.2-170.7174.3-173.2163.54.2107.5T441R89-T441 HydrophobicContact CB-CG2 4.38Å
90A89.3Confident95.5Very high4 Ų455.5 Ų55.53%0.03328%0.281CS..  trans-71.2-40.7-16700000112.1L88 L95 T109 K117 W119 N440L88-A90 PolarHBondContact O-N 3.04Å; A90-L95 HydrophobicContact CB-CD1 4.16Å; A90-T109 HydrophobicContact CB-CG2 3.97Å; A90-K117 WeakPolarHBondContact O-CD 3.36Å; A90-W119 HydrophobicContact CB-CZ2 3.99Å; A90-W119 WeakPolarHBondContact O-CZ2 3.15Å; A90-N440 PolarHBondContact N-O 2.74Å; A90-N440 VanDerWaalsContact N-O 3.12Å
91H94.7Very high95.9Very high6 Ų653.5 Ų53.53%0.02827%0.268CS..  trans-138.2156.4-176.2-63.5-96000111.3L93 T109 S111 D113 T115 K117H91-L93 VanDerWaalsContact CB-O 3.27Å; H91-L93 WeakPolarHBondContact CB-O 3.42Å; H91-T109 WeakPolarHBondContact NE2-CB 3.4Å; H91-T109 PolarHBondContact NE2-OG1 3.02Å; H91-S111 WeakPolarHBondContact CB-OG 3.35Å; H91-S111 VanDerWaalsContact CE1-CB 3.46Å; H91-S111 WeakPolarHBondContact CE1-CB 3.39Å; H91-S111 WeakPolarHBondContact ND1-CB 3.44Å; H91-D113 IonicContact CE1-OD1 2.85Å; H91-D113 IonicContact CE1-OD2 3.34Å; H91-D113 IonicContact CG-OD2 2.61Å; H91-D113 IonicContact ND1-OD1 2.74Å; H91-D113 PolarHBondContact ND1-OD1 2.86Å; H91-D113 IonicContact ND1-OD2 3.27Å; H91-D113 PolarHBondContact ND1-OD2 3.37Å; H91-T115 PolarHBondContact CE1-OG1 3.14Å; H91-K117 VanDerWaalsContact CE1-CD 3.48Å; H91-K117 WeakPolarHBondContact CE1-CD 3.07Å
92I93.9Very high95.9Very high148 Ų14851.8 Ų51.876%0.75926%0.261SS*.SBendtrans-76.3-46.5170.7-61.5175.5000109.1N440I92-N440 PolarHBondContact O-ND2 3.33Å
93L96.6Very high95.8Very high84 Ų8454.5 Ų54.544%0.4428%0.281SS..SBendtrans-82.4163.3175.7-67.9-175.4000111.3H91 L95 S111 D113H91-L93 VanDerWaalsContact CB-O 3.27Å; H91-L93 WeakPolarHBondContact CB-O 3.42Å; L93-L95 PolarHBondContact O-N 3.18Å; L93-S111 PolarHBondContact O-OG 3.13Å; L93-D113 HydrophobicContact CB-CB 4.11Å; L93-D113 HydrophobicContact CD1-CB 3.89Å; L93-D113 HydrophobicContact CG-CB 4.29Å
94P97.7Very high95.8Very high56 Ų5652.7 Ų52.736%0.36426%0.262SS..PPolyproline II helixtrans-47.1128.4-175-31.735.6000114.5S111 Y112 N440P94-S111 VanDerWaalsContact O-CA 3.29Å; P94-S111 WeakPolarHBondContact O-CA 3.46Å; P94-S111 WeakPolarHBondContact O-CB 3.41Å; P94-S111 PolarHBondContact O-OG 2.91Å; P94-Y112 HydrophobicContact CB-CD2 3.63Å; P94-Y112 HydrophobicContact CB-CE2 4.09Å; P94-Y112 HydrophobicContact CB-CG 3.93Å; P94-Y112 HydrophobicContact CG-CD2 4.35Å; P94-Y112 HydrophobicContact CG-CG 4.18Å; P94-Y112 PolarHBondContact O-N 2.85Å; P94-N440 WeakPolarHBondContact CA-OD1 3.46Å
95L97.7Very high95.8Very high9 Ų950.5 Ų50.55%0.04726%0.258CS..EExtended strand (participates in β ladder)trans-73.6132.8169.7179.275.4000108.8A90 L93 V98 T109 G110 F422 N440A90-L95 HydrophobicContact CB-CD1 4.16Å; L93-L95 PolarHBondContact O-N 3.18Å; L95-V98 HydrophobicContact CD1-CG1 4.1Å; L95-V98 HydrophobicContact CD2-CG1 3.75Å; L95-V98 HydrophobicContact CG-CG1 4.25Å; L95-T109 HydrophobicContact CD1-CG2 4.09Å; L95-G110 WeakPolarHBondContact CD1-O 3.3Å; L95-F422 HydrophobicContact CB-CZ 4.45Å; L95-F422 HydrophobicContact CD2-CE1 4.13Å; L95-F422 HydrophobicContact CD2-CZ 3.8Å; L95-F422 HydrophobicContact CG-CE1 4.35Å; L95-F422 HydrophobicContact CG-CZ 3.85Å; L95-N440 PolarHBondContact N-OD1 3.35Å; L95-N440 VanDerWaalsContact N-OD1 3.1Å
96T97.4Very high95.9Very high17 Ų1748.6 Ų48.610%0.10425%0.252CS..EExtended strand (participates in β ladder)trans-107.1-35-177.654.50000113.2G110 S111 Y112 V136 V137 Y138 F422T96-G110 PolarHBondContact N-O 2.76Å; T96-G110 PolarHBondContact OG1-O 2.84Å; T96-S111 PolarHBondContact OG1-N 2.91Å; T96-Y112 HydrophobicContact CG2-CD2 3.51Å; T96-Y112 HydrophobicContact CG2-CE2 3.59Å; T96-V136 HydrophobicContact CG2-CG1 3.67Å; T96-V137 PolarHBondContact OG1-O 2.93Å; T96-Y138 HydrophobicContact CG2-CD2 4.31Å; T96-F422 VanDerWaalsContact O-CE2 3.27Å; T96-F422 WeakPolarHBondContact O-CE2 3.27Å
97N96.3Very high96Very high47 Ų4746.3 Ų46.325%0.25124%0.242SC..EExtended strand (participates in β ladder)trans-157.2153.3-171.6-151.4-44.5000111.2T109 G110 Y138 I140N97-T109 WeakPolarHBondContact O-CA 3.2Å; N97-G110 PolarHBondContact O-N 2.79Å; N97-Y138 WeakPolarHBondContact CB-O 2.96Å; N97-Y138 PolarHBondContact ND2-O 2.82Å; N97-I140 HydrophobicContact CB-CD1 3.89Å; N97-I140 HydrophobicContact CB-CG1 3.92Å
98V97.4Very high96.1Very high5 Ų542.7 Ų42.73%0.0322%0.223CC..EExtended strand (participates in β ladder)trans-140.7137.4176.8-560000109.2L95 I108 T109 S423 I434 C442L95-V98 HydrophobicContact CD1-CG1 4.1Å; L95-V98 HydrophobicContact CD2-CG1 3.75Å; L95-V98 HydrophobicContact CG-CG1 4.25Å; V98-I108 VanDerWaalsContact CA-O 3.31Å; V98-I108 WeakPolarHBondContact CA-O 3.38Å; V98-T109 HydrophobicContact CG1-CG2 4.16Å; V98-S423 WeakPolarHBondContact CG2-OG 3.5Å; V98-I434 HydrophobicContact CB-CD1 4.09Å; V98-I434 HydrophobicContact CB-CG1 4.49Å; V98-I434 HydrophobicContact CG2-CD1 4.36Å; V98-I434 HydrophobicContact CG2-CG1 4.25Å; V98-C442 WeakPolarHBondContact CG1-SG 3.42Å
99A96.9Very high96.2Very high21 Ų2141.5 Ų41.517%0.17422%0.217CC..EExtended strand (participates in β ladder)trans-148138.1176.200000112.1F107 I108 I140A99-F107 CarbonylContact O-C 3.51Å; A99-F107 WeakPolarHBondContact O-CA 3.37Å; A99-F107 WeakPolarHBondContact O-CB 3.37Å; A99-I108 HydrophobicContact CB-CD1 4.24Å; A99-I108 HydrophobicContact CB-CG1 3.86Å; A99-I108 PolarHBondContact N-O 3.41Å; A99-I108 WeakPolarHBondContact O-CG1 3.46Å; A99-I108 PolarHBondContact O-N 3.12Å; A99-I140 HydrophobicContact CB-CG1 4.48Å
100F97.2Very high96.4Very high15 Ų1532.9 Ų32.97%0.06619%0.185CC..EExtended strand (participates in β ladder)trans-80.8151.4171.9-87.9-48.2000112F107 T121 F142 N427 T432 I434 I444F100-F107 HydrophobicContact CD1-CB 3.63Å; F100-F107 HydrophobicContact CE1-CB 3.96Å; F100-F107 HydrophobicContact CE1-CD1 4.35Å; F100-F107 HydrophobicContact CE1-CG 4.49Å; F100-T121 HydrophobicContact CE1-CG2 4.15Å; F100-F142 WeakPolarHBondContact O-CD2 3.5Å; F100-N427 HydrophobicContact CD2-CB 4.19Å; F100-N427 HydrophobicContact CE2-CB 4.5Å; F100-T432 HydrophobicContact CE2-CG2 4.1Å; F100-T432 HydrophobicContact CZ-CG2 3.71Å; F100-I434 HydrophobicContact CD2-CB 3.93Å; F100-I434 HydrophobicContact CD2-CG2 3.42Å; F100-I434 VanDerWaalsContact CD2-CG2 3.42Å; F100-I434 HydrophobicContact CE1-CB 4.29Å; F100-I434 HydrophobicContact CE1-CD1 4.38Å; F100-I434 HydrophobicContact CE2-CB 3.39Å; F100-I434 HydrophobicContact CE2-CG2 3.42Å; F100-I434 VanDerWaalsContact CE2-CG2 3.42Å; F100-I434 HydrophobicContact CG-CG2 4.1Å; F100-I434 HydrophobicContact CZ-CB 3.58Å; F100-I434 HydrophobicContact CZ-CD1 4.46Å; F100-I434 HydrophobicContact CZ-CG2 4.06Å; F100-I444 HydrophobicContact CE1-CD1 4.12Å; F100-I444 HydrophobicContact CZ-CD1 3.89Å
101N97.2Very high96.9Very high14 Ų1432.7 Ų32.78%0.07518%0.183CC..  trans-72.4171.3155.576.8-7.6000110.7S103 G104 S105 H106 F142N101-S103 VanDerWaalsContact C-N 3.29Å; N101-S103 PolarHBondContact O-N 3.29Å; N101-S103 VanDerWaalsContact O-N 3.15Å; N101-S103 PolarHBondContact OD1-OG 3.48Å; N101-G104 PolarHBondContact O-N 3.01Å; N101-G104 WeakPolarHBondContact OD1-CA 3.44Å; N101-G104 PolarHBondContact OD1-N 3.17Å; N101-S105 PolarHBondContact ND2-OG 3.03Å; N101-S105 PolarHBondContact OD1-N 3.31Å; N101-H106 PolarHBondContact N-O 2.82Å; N101-H106 PolarHBondContact ND2-N 2.84Å; N101-H106 PolarHBondContact OD1-N 3.01Å; N101-H106 PolarHBondContact OD1-O 3.19Å; N101-H106 VanDerWaalsContact OD1-O 3.11Å; N101-F142 HydrophobicContact CB-CD1 4.32Å; N101-F142 HydrophobicContact CB-CD2 3.94Å; N101-F142 HydrophobicContact CB-CE1 4.2Å; N101-F142 HydrophobicContact CB-CE2 3.81Å; N101-F142 HydrophobicContact CB-CG 4.19Å; N101-F142 HydrophobicContact CB-CZ 3.94Å
102K94.1Very high97Very high86 Ų8637.9 Ų37.937%0.37420%0.203SC..THydrogen-bonded Turntrans-52.9-45.1-174.5-177.5-179.8177.5-176.40113.3G104 L144 P145 S147 Y428K102-G104 VanDerWaalsContact C-N 3.34Å; K102-L144 HydrophobicContact CB-CD2 4Å; K102-L144 VanDerWaalsContact N-CD2 3.34Å; K102-P145 HydrophobicContact CD-CB 3.8Å; K102-P145 WeakPolarHBondContact CD-O 3.13Å; K102-S147 PolarHBondContact N-OG 3.14Å; K102-S147 VanDerWaalsContact N-OG 3.14Å; K102-Y428 HydrophobicContact CG-CG 4.2Å; K102-Y428 WeakPolarHBondContact O-CB 3.5Å; K102-Y428 PolarHBondContact O-N 3.13Å
103S95.1Very high97.2Very high71 Ų7132.8 Ų32.850%0.49718%0.177SC..THydrogen-bonded Turntrans-77.7-18-17752.20000113.8N101 S105 N427N101-S103 VanDerWaalsContact C-N 3.29Å; N101-S103 PolarHBondContact O-N 3.29Å; N101-S103 VanDerWaalsContact O-N 3.15Å; N101-S103 PolarHBondContact OD1-OG 3.48Å; S103-S105 PolarHBondContact O-N 2.69Å; S103-S105 WeakPolarHBondContact OG-CB 3.18Å; S103-S105 PolarHBondContact OG-N 3.35Å; S103-S105 PolarHBondContact OG-OG 2.9Å; S103-N427 PolarHBondContact O-ND2 3.03Å
104G96Very high97.3Very high4 Ų435 Ų354%0.04118%0.18CC..SBendtrans72.58.9-166.400000113.8N101 K102 H106 T121N101-G104 PolarHBondContact O-N 3.01Å; N101-G104 WeakPolarHBondContact OD1-CA 3.44Å; N101-G104 PolarHBondContact OD1-N 3.17Å; K102-G104 VanDerWaalsContact C-N 3.34Å; G104-H106 VanDerWaalsContact C-N 3.28Å; G104-T121 WeakPolarHBondContact O-CB 3.23Å; G104-T121 WeakPolarHBondContact O-CG2 3.28Å; G104-T121 PolarHBondContact O-OG1 3.45Å
105S96.5Very high97.4Very high50 Ų5033 Ų3335%0.3517%0.167SC..SBendtrans-71.5-25.717658.50000112.8N101 S103 T121N101-S105 PolarHBondContact ND2-OG 3.03Å; N101-S105 PolarHBondContact OD1-N 3.31Å; S103-S105 PolarHBondContact O-N 2.69Å; S103-S105 WeakPolarHBondContact OG-CB 3.18Å; S103-S105 PolarHBondContact OG-N 3.35Å; S103-S105 PolarHBondContact OG-OG 2.9Å; S105-T121 WeakPolarHBondContact O-CB 3.45Å; S105-T121 PolarHBondContact O-N 2.64Å; S105-T121 PolarHBondContact O-OG1 3.34Å
106H97.8Very high97.4Very high54 Ų5432.6 Ų32.625%0.2517%0.165CC..EExtended strand (participates in β ladder)trans-134.2153174.4-63.773.9000109.9N101 G104 W119 T121N101-H106 PolarHBondContact N-O 2.82Å; N101-H106 PolarHBondContact ND2-N 2.84Å; N101-H106 PolarHBondContact OD1-N 3.01Å; N101-H106 PolarHBondContact OD1-O 3.19Å; N101-H106 VanDerWaalsContact OD1-O 3.11Å; G104-H106 VanDerWaalsContact C-N 3.28Å; H106-W119 CarbonylContact C-O 3.57Å; H106-W119 WeakPolarHBondContact CA-O 3.36Å; H106-W119 VanDerWaalsContact CB-O 3.29Å; H106-W119 WeakPolarHBondContact CB-O 3.37Å; H106-W119 PolarHBondContact CD2-O 2.94Å; H106-T121 PolarHBondContact N-OG1 2.91Å
107F98Very high97.5Very high0 Ų033.1 Ų33.10%017%0.166CC..EExtended strand (participates in β ladder)trans-137.3158.1170.167.3-85.1000110.3L88 A99 F100 T109 W119 I434 C442 I444L88-F107 HydrophobicContact CD1-CE1 3.85Å; L88-F107 HydrophobicContact CD1-CZ 3.46Å; L88-F107 VanDerWaalsContact CD1-CZ 3.46Å; A99-F107 CarbonylContact O-C 3.51Å; A99-F107 WeakPolarHBondContact O-CA 3.37Å; A99-F107 WeakPolarHBondContact O-CB 3.37Å; F100-F107 HydrophobicContact CD1-CB 3.63Å; F100-F107 HydrophobicContact CE1-CB 3.96Å; F100-F107 HydrophobicContact CE1-CD1 4.35Å; F100-F107 HydrophobicContact CE1-CG 4.49Å; F107-T109 HydrophobicContact CD2-CG2 3.79Å; F107-T109 HydrophobicContact CE2-CG2 3.64Å; F107-W119 HydrophobicContact CD1-CB 3.81Å; F107-W119 HydrophobicContact CD2-CB 4.15Å; F107-W119 AromaticContact CD2-CD1 3.76Å; F107-W119 HydrophobicContact CD2-CG 4.18Å; F107-W119 HydrophobicContact CE1-CB 3.35Å; F107-W119 HydrophobicContact CE1-CG 4.04Å; F107-W119 HydrophobicContact CE2-CB 3.73Å; F107-W119 AromaticContact CE2-CD1 3.31Å; F107-W119 HydrophobicContact CE2-CD2 4.34Å; F107-W119 AromaticContact CE2-CG 3.52Å; F107-W119 HydrophobicContact CE2-CG 3.52Å; F107-W119 AromaticContact CE2-NE1 3.98Å; F107-W119 HydrophobicContact CG-CB 4.17Å; F107-W119 HydrophobicContact CZ-CB 3.29Å; F107-W119 AromaticContact CZ-CD1 3.74Å; F107-W119 HydrophobicContact CZ-CD2 4.13Å; F107-W119 AromaticContact CZ-CG 3.42Å; F107-W119 HydrophobicContact CZ-CG 3.42Å; F107-W119 VanDerWaalsContact CZ-CG 3.42Å; F107-W119 PolarHBondContact N-O 2.77Å; F107-W119 PolarHBondContact O-N 3.28Å; F107-I434 HydrophobicContact CB-CD1 3.84Å; F107-I434 HydrophobicContact CD1-CD1 4.41Å; F107-I434 HydrophobicContact CD2-CD1 3.61Å; F107-I434 HydrophobicContact CE2-CD1 4.27Å; F107-I434 HydrophobicContact CG-CD1 3.7Å; F107-C442 HydrophobicContact CE2-CB 4.19Å; F107-I444 HydrophobicContact CD1-CD1 4.24Å; F107-I444 HydrophobicContact CE1-CD1 4.2Å
108I98.5Very high97.6Very high0 Ų031 Ų310%016%0.155CC..EExtended strand (participates in β ladder)trans-116149.3177.952177.2000110.7V98 A99 K117 V118 I140 F142 I150V98-I108 VanDerWaalsContact CA-O 3.31Å; V98-I108 WeakPolarHBondContact CA-O 3.38Å; A99-I108 HydrophobicContact CB-CD1 4.24Å; A99-I108 HydrophobicContact CB-CG1 3.86Å; A99-I108 PolarHBondContact N-O 3.41Å; A99-I108 WeakPolarHBondContact O-CG1 3.46Å; A99-I108 PolarHBondContact O-N 3.12Å; I108-K117 CarbonylContact C-O 3.46Å; I108-K117 VanDerWaalsContact CA-O 3.23Å; I108-K117 WeakPolarHBondContact CA-O 3.41Å; I108-V118 HydrophobicContact CG2-CB 4.39Å; I108-V118 HydrophobicContact CG2-CG1 4.28Å; I108-V118 HydrophobicContact CG2-CG2 4.02Å; I108-I140 HydrophobicContact CB-CD1 4.19Å; I108-I140 HydrophobicContact CD1-CB 3.93Å; I108-I140 HydrophobicContact CD1-CD1 4.14Å; I108-I140 HydrophobicContact CD1-CG1 3.93Å; I108-I140 HydrophobicContact CG1-CD1 3.79Å; I108-I140 HydrophobicContact CG1-CG1 4.1Å; I108-I140 WeakPolarHBondContact O-CD1 3.42Å; I108-F142 HydrophobicContact CB-CE2 4.1Å; I108-F142 HydrophobicContact CB-CZ 4.5Å; I108-F142 HydrophobicContact CD1-CD2 3.81Å; I108-F142 HydrophobicContact CD1-CE2 3.98Å; I108-F142 HydrophobicContact CD1-CG 4.36Å; I108-F142 HydrophobicContact CG1-CD2 3.91Å; I108-F142 HydrophobicContact CG1-CE2 3.68Å; I108-F142 HydrophobicContact CG1-CZ 4.47Å; I108-F142 HydrophobicContact CG2-CD2 4.43Å; I108-F142 HydrophobicContact CG2-CE1 4.3Å; I108-F142 HydrophobicContact CG2-CE2 3.56Å; I108-F142 HydrophobicContact CG2-CZ 3.48Å; I108-F142 VanDerWaalsContact CG2-CZ 3.48Å; I108-I150 HydrophobicContact CD1-CG2 3.95Å; I108-I150 HydrophobicContact CG2-CD1 3.73Å; I108-I150 HydrophobicContact CG2-CG1 4.21Å
109T98.5Very high97.6Very high0 Ų031.7 Ų31.70%016%0.157CC..EExtended strand (participates in β ladder)trans-133136178.660.60000110.8A90 H91 L95 N97 V98 F107 C116 K117 W119 C442A90-T109 HydrophobicContact CB-CG2 3.97Å; H91-T109 WeakPolarHBondContact NE2-CB 3.4Å; H91-T109 PolarHBondContact NE2-OG1 3.02Å; L95-T109 HydrophobicContact CD1-CG2 4.09Å; N97-T109 WeakPolarHBondContact O-CA 3.2Å; V98-T109 HydrophobicContact CG1-CG2 4.16Å; F107-T109 HydrophobicContact CD2-CG2 3.79Å; F107-T109 HydrophobicContact CE2-CG2 3.64Å; T109-C116 CarbonylContact O-C 3.56Å; T109-C116 WeakPolarHBondContact O-CA 3.41Å; T109-C116 PolarHBondContact O-SG 3.41Å; T109-K117 PolarHBondContact N-O 3.06Å; T109-K117 PolarHBondContact O-N 3.19Å; T109-W119 PolarHBondContact OG1-NE1 2.86Å; T109-C442 VanDerWaalsContact CG2-SG 3.6Å
110G98.3Very high97.6Very high0 Ų033.8 Ų33.80%016%0.163CC..EExtended strand (participates in β ladder)trans-106.4152.8174.200000111L95 T96 N97L95-G110 WeakPolarHBondContact CD1-O 3.3Å; T96-G110 PolarHBondContact N-O 2.76Å; T96-G110 PolarHBondContact OG1-O 2.84Å; N97-G110 PolarHBondContact O-N 2.79Å
111S98.5Very high97.6Very high0 Ų033.2 Ų33.20%016%0.16CC..EExtended strand (participates in β ladder)trans-152.3163.8-177.6179.80000115H91 L93 P94 T96 D113 R114 T115 V137H91-S111 WeakPolarHBondContact CB-OG 3.35Å; H91-S111 VanDerWaalsContact CE1-CB 3.46Å; H91-S111 WeakPolarHBondContact CE1-CB 3.39Å; H91-S111 WeakPolarHBondContact ND1-CB 3.44Å; L93-S111 PolarHBondContact O-OG 3.13Å; P94-S111 VanDerWaalsContact O-CA 3.29Å; P94-S111 WeakPolarHBondContact O-CA 3.46Å; P94-S111 WeakPolarHBondContact O-CB 3.41Å; P94-S111 PolarHBondContact O-OG 2.91Å; T96-S111 PolarHBondContact OG1-N 2.91Å; S111-D113 WeakPolarHBondContact CB-OD1 3.49Å; S111-D113 PolarHBondContact O-N 2.81Å; S111-D113 PolarHBondContact OG-N 2.89Å; S111-R114 PolarHBondContact O-N 3.12Å; S111-R114 VanDerWaalsContact O-N 3.17Å; S111-T115 PolarHBondContact N-O 3.43Å; S111-V137 PolarHBondContact N-O 3.42Å; S111-V137 PolarHBondContact O-N 3.28Å
112Y98.3Very high97.6Very high115 Ų11538.8 Ų38.845%0.45119%0.186SC..THydrogen-bonded Turntrans-62.8-16.9166.8-85.2-118.7000114P94 T96 R114 V136P94-Y112 HydrophobicContact CB-CD2 3.63Å; P94-Y112 HydrophobicContact CB-CE2 4.09Å; P94-Y112 HydrophobicContact CB-CG 3.93Å; P94-Y112 HydrophobicContact CG-CD2 4.35Å; P94-Y112 HydrophobicContact CG-CG 4.18Å; P94-Y112 PolarHBondContact O-N 2.85Å; T96-Y112 HydrophobicContact CG2-CD2 3.51Å; T96-Y112 HydrophobicContact CG2-CE2 3.59Å; Y112-R114 PolarHBondContact O-N 2.85Å; Y112-V136 HydrophobicContact CD1-CG2 3.68Å; Y112-V136 HydrophobicContact CD2-CG1 3.61Å; Y112-V136 HydrophobicContact CD2-CG2 4.14Å; Y112-V136 HydrophobicContact CE1-CG2 3.94Å; Y112-V136 HydrophobicContact CE2-CG1 3.82Å; Y112-V136 HydrophobicContact CE2-CG2 4.37Å; Y112-V136 HydrophobicContact CG-CG1 4.07Å; Y112-V136 HydrophobicContact CG-CG2 3.79Å
113D97.9Very high97.6Very high40 Ų4037.3 Ų37.321%0.21418%0.184CC..THydrogen-bonded Turntrans-71.81.4170.166.319.9000114.3H91 L93 S111 T115H91-D113 IonicContact CE1-OD1 2.85Å; H91-D113 IonicContact CE1-OD2 3.34Å; H91-D113 IonicContact CG-OD2 2.61Å; H91-D113 IonicContact ND1-OD1 2.74Å; H91-D113 PolarHBondContact ND1-OD1 2.86Å; H91-D113 IonicContact ND1-OD2 3.27Å; H91-D113 PolarHBondContact ND1-OD2 3.37Å; L93-D113 HydrophobicContact CB-CB 4.11Å; L93-D113 HydrophobicContact CD1-CB 3.89Å; L93-D113 HydrophobicContact CG-CB 4.29Å; S111-D113 WeakPolarHBondContact CB-OD1 3.49Å; S111-D113 PolarHBondContact O-N 2.81Å; S111-D113 PolarHBondContact OG-N 2.89Å; D113-T115 VanDerWaalsContact C-N 3.26Å; D113-T115 WeakPolarHBondContact OD1-CB 3.23Å; D113-T115 PolarHBondContact OD1-N 2.74Å; D113-T115 PolarHBondContact OD1-OG1 2.94Å
114R98.6Very high97.6Very high131 Ų13134.6 Ų34.649%0.49417%0.167SC..SBendtrans72.818.6176.6-41.2169.4-71.9-175.31.1113S111 Y112 H133 R134 N135S111-R114 PolarHBondContact O-N 3.12Å; S111-R114 VanDerWaalsContact O-N 3.17Å; Y112-R114 PolarHBondContact O-N 2.85Å; R114-H133 HydrophobicContact CB-CB 4.49Å; R114-R134 WeakPolarHBondContact CD-O 3.41Å; R114-N135 WeakPolarHBondContact CA-O 3.44Å; R114-N135 VanDerWaalsContact CB-O 3.28Å; R114-N135 WeakPolarHBondContact CB-O 3.49Å; R114-N135 WeakPolarHBondContact CG-O 3.45Å
115T98.6Very high97.7Very high13 Ų1341.2 Ų41.28%0.0820%0.195CC..  trans-113.9155.9177.773.20000111.5H91 S111 D113 T129 E131H91-T115 PolarHBondContact CE1-OG1 3.14Å; S111-T115 PolarHBondContact N-O 3.43Å; D113-T115 VanDerWaalsContact C-N 3.26Å; D113-T115 WeakPolarHBondContact OD1-CB 3.23Å; D113-T115 PolarHBondContact OD1-N 2.74Å; D113-T115 PolarHBondContact OD1-OG1 2.94Å; T115-T129 HydrophobicContact CG2-CG2 3.77Å; T115-E131 HydrophobicContact CG2-CG 4.18Å
116C98.8Very high97.7Very high1 Ų142.9 Ų42.91%0.00720%0.197CC..EExtended strand (participates in β ladder)trans-111.8128158.9177.70000108T109 L130 V137 T152T109-C116 CarbonylContact O-C 3.56Å; T109-C116 WeakPolarHBondContact O-CA 3.41Å; T109-C116 PolarHBondContact O-SG 3.41Å; C116-L130 HydrophobicContact CB-CB 4.16Å; C116-L130 HydrophobicContact CB-CD1 4.15Å; C116-L130 HydrophobicContact CB-CG 4.49Å; C116-L130 PolarHBondContact N-O 2.77Å; C116-L130 WeakPolarHBondContact O-CA 3.45Å; C116-L130 VanDerWaalsContact O-CB 3.27Å; C116-L130 WeakPolarHBondContact O-CB 3.3Å; C116-L130 WeakPolarHBondContact O-CG 3.49Å; C116-L130 PolarHBondContact O-N 3.16Å; C116-V137 HydrophobicContact CB-CG1 4.3Å; C116-T152 HydrophobicContact CB-CG2 3.59Å
117K98.5Very high97.7Very high29 Ų2943 Ų4313%0.12620%0.202CC..EExtended strand (participates in β ladder)trans-104.9140.8177.6-69.5175.3178.8-75.30110.4A90 H91 I108 T109 W119 E126 Y128 T129A90-K117 WeakPolarHBondContact O-CD 3.36Å; H91-K117 VanDerWaalsContact CE1-CD 3.48Å; H91-K117 WeakPolarHBondContact CE1-CD 3.07Å; I108-K117 CarbonylContact C-O 3.46Å; I108-K117 VanDerWaalsContact CA-O 3.23Å; I108-K117 WeakPolarHBondContact CA-O 3.41Å; T109-K117 PolarHBondContact N-O 3.06Å; T109-K117 PolarHBondContact O-N 3.19Å; K117-W119 HydrophobicContact CB-CZ2 3.9Å; K117-W119 HydrophobicContact CD-CH2 4.18Å; K117-W119 HydrophobicContact CD-CZ2 3.49Å; K117-W119 VanDerWaalsContact CD-CZ2 3.49Å; K117-W119 HydrophobicContact CG-CZ2 4.33Å; K117-E126 HydrophobicContact CB-CG 4.48Å; K117-E126 WeakPolarHBondContact CD-OE2 3.25Å; K117-E126 WeakPolarHBondContact CE-OE2 3.42Å; K117-E126 IonicContact NZ-OE1 3.76Å; K117-E126 PolarHBondContact NZ-OE1 2.95Å; K117-E126 IonicContact NZ-OE2 3.67Å; K117-E126 PolarHBondContact NZ-OE2 3.46Å; K117-Y128 CarbonylContact C-O 3.55Å; K117-Y128 WeakPolarHBondContact CA-O 3.35Å; K117-T129 HydrophobicContact CG-CG2 4.38Å; K117-T129 PolarHBondContact NZ-OG1 2.66Å
118V98.6Very high97.7Very high3 Ų346.6 Ų46.62%0.01822%0.216CC..EExtended strand (participates in β ladder)trans-106.3126.7174.9-169.90000108I108 E126 V127 Y128 L130 I150I108-V118 HydrophobicContact CG2-CB 4.39Å; I108-V118 HydrophobicContact CG2-CG1 4.28Å; I108-V118 HydrophobicContact CG2-CG2 4.02Å; V118-E126 CarbonylContact O-C 3.58Å; V118-V127 PolarHBondContact O-N 3.09Å; V118-Y128 HydrophobicContact CB-CD2 4.4Å; V118-Y128 HydrophobicContact CG2-CD2 4.4Å; V118-Y128 PolarHBondContact N-O 2.76Å; V118-Y128 PolarHBondContact O-N 3.24Å; V118-L130 HydrophobicContact CG2-CD1 4.05Å; V118-L130 HydrophobicContact CG2-CD2 4.37Å; V118-L130 HydrophobicContact CG2-CG 4.16Å; V118-I150 HydrophobicContact CG2-CD1 3.59Å
119W98.2Very high97.7Very high19 Ų1948.5 Ų48.57%0.07223%0.228CC..EExtended strand (participates in β ladder)trans-121.5142.5-174.2-56.488.5000110.7A90 H106 F107 T109 K117 F125 E126A90-W119 HydrophobicContact CB-CZ2 3.99Å; A90-W119 WeakPolarHBondContact O-CZ2 3.15Å; H106-W119 CarbonylContact C-O 3.57Å; H106-W119 WeakPolarHBondContact CA-O 3.36Å; H106-W119 VanDerWaalsContact CB-O 3.29Å; H106-W119 WeakPolarHBondContact CB-O 3.37Å; H106-W119 PolarHBondContact CD2-O 2.94Å; F107-W119 HydrophobicContact CD1-CB 3.81Å; F107-W119 HydrophobicContact CD2-CB 4.15Å; F107-W119 AromaticContact CD2-CD1 3.76Å; F107-W119 HydrophobicContact CD2-CG 4.18Å; F107-W119 HydrophobicContact CE1-CB 3.35Å; F107-W119 HydrophobicContact CE1-CG 4.04Å; F107-W119 HydrophobicContact CE2-CB 3.73Å; F107-W119 AromaticContact CE2-CD1 3.31Å; F107-W119 HydrophobicContact CE2-CD2 4.34Å; F107-W119 AromaticContact CE2-CG 3.52Å; F107-W119 HydrophobicContact CE2-CG 3.52Å; F107-W119 AromaticContact CE2-NE1 3.98Å; F107-W119 HydrophobicContact CG-CB 4.17Å; F107-W119 HydrophobicContact CZ-CB 3.29Å; F107-W119 AromaticContact CZ-CD1 3.74Å; F107-W119 HydrophobicContact CZ-CD2 4.13Å; F107-W119 AromaticContact CZ-CG 3.42Å; F107-W119 HydrophobicContact CZ-CG 3.42Å; F107-W119 VanDerWaalsContact CZ-CG 3.42Å; F107-W119 PolarHBondContact N-O 2.77Å; F107-W119 PolarHBondContact O-N 3.28Å; T109-W119 PolarHBondContact OG1-NE1 2.86Å; K117-W119 HydrophobicContact CB-CZ2 3.9Å; K117-W119 HydrophobicContact CD-CH2 4.18Å; K117-W119 HydrophobicContact CD-CZ2 3.49Å; K117-W119 VanDerWaalsContact CD-CZ2 3.49Å; K117-W119 HydrophobicContact CG-CZ2 4.33Å; W119-F125 WeakPolarHBondContact CA-O 3.44Å; W119-E126 HydrophobicContact CE3-CB 3.88Å; W119-E126 HydrophobicContact CH2-CB 4.12Å; W119-E126 HydrophobicContact CH2-CG 4.37Å; W119-E126 HydrophobicContact CZ3-CB 3.65Å; W119-E126 HydrophobicContact CZ3-CG 4.33Å
120Q97.3Very high97.7Very high65 Ų6548.7 Ų48.730%0.30423%0.229SC..EExtended strand (participates in β ladder)trans-87.6119.8166.6-172.7-178.835.100109.1E122 T123 G124 F125 V127Q120-E122 PolarHBondContact O-N 3.5Å; Q120-T123 WeakPolarHBondContact CB-OG1 3.41Å; Q120-T123 VanDerWaalsContact OE1-CG2 3.23Å; Q120-T123 PolarHBondContact OE1-OG1 3.41Å; Q120-G124 VanDerWaalsContact O-CA 3.26Å; Q120-G124 WeakPolarHBondContact O-CA 3.13Å; Q120-G124 PolarHBondContact O-N 3.3Å; Q120-F125 PolarHBondContact N-O 2.85Å; Q120-V127 HydrophobicContact CB-CG2 3.93Å
121T96.8Very high97.7Very high2 Ų255.1 Ų55.11%0.01226%0.259CS..THydrogen-bonded Turntrans-63.2-40.2-170.7-53.50000113.1K86 F100 G104 S105 H106 I444K86-T121 WeakPolarHBondContact CE-O 3.37Å; F100-T121 HydrophobicContact CE1-CG2 4.15Å; G104-T121 WeakPolarHBondContact O-CB 3.23Å; G104-T121 WeakPolarHBondContact O-CG2 3.28Å; G104-T121 PolarHBondContact O-OG1 3.45Å; S105-T121 WeakPolarHBondContact O-CB 3.45Å; S105-T121 PolarHBondContact O-N 2.64Å; S105-T121 PolarHBondContact O-OG1 3.34Å; H106-T121 PolarHBondContact N-OG1 2.91Å; T121-I444 HydrophobicContact CG2-CD1 4.25Å; T121-I444 HydrophobicContact CG2-CG1 4.12Å; T121-I444 HydrophobicContact CG2-CG2 3.76Å
122E95.6Very high97.7Very high131 Ų13156.7 Ų56.761%0.61228%0.275SS*.THydrogen-bonded Turntrans-68.4-50.7-175.7179.3171.8-164.600112Y85 K86 Q120Y85-E122 PolarHBondContact OH-O 2.95Å; K86-E122 WeakPolarHBondContact CE-O 3.23Å; K86-E122 PolarHBondContact NZ-O 3.42Å; Q120-E122 PolarHBondContact O-N 3.5Å
123T95.8Very high97.7Very high56 Ų5651.7 Ų51.734%0.34426%0.256SS..THydrogen-bonded Turntrans-82.4-33.8-176.760.90000111.4K86 Q120 F125K86-T123 VanDerWaalsContact NZ-C 3.33Å; K86-T123 PolarHBondContact NZ-O 3.32Å; Q120-T123 WeakPolarHBondContact CB-OG1 3.41Å; Q120-T123 VanDerWaalsContact OE1-CG2 3.23Å; Q120-T123 PolarHBondContact OE1-OG1 3.41Å; T123-F125 VanDerWaalsContact C-N 3.27Å; T123-F125 HydrophobicContact CG2-CD2 3.99Å; T123-F125 HydrophobicContact CG2-CE2 4.36Å; T123-F125 VanDerWaalsContact OG1-CD2 3.29Å; T123-F125 WeakPolarHBondContact OG1-CD2 3.37Å; T123-F125 PolarHBondContact OG1-N 2.57Å; T123-F125 VanDerWaalsContact OG1-N 3.15Å
124G95.3Very high97.8Very high13 Ų1359.9 Ų59.913%0.13428%0.284CS..  trans7910.5-168.100000113Q120Q120-G124 VanDerWaalsContact O-CA 3.26Å; Q120-G124 WeakPolarHBondContact O-CA 3.13Å; Q120-G124 PolarHBondContact O-N 3.3Å
125F96.5Very high97.8Very high144 Ų14456.8 Ų56.863%0.63228%0.277SS*.  trans-71.6137.1175.1-75.4-61.5000110.8W119 Q120 T123 V127W119-F125 WeakPolarHBondContact CA-O 3.44Å; Q120-F125 PolarHBondContact N-O 2.85Å; T123-F125 VanDerWaalsContact C-N 3.27Å; T123-F125 HydrophobicContact CG2-CD2 3.99Å; T123-F125 HydrophobicContact CG2-CE2 4.36Å; T123-F125 VanDerWaalsContact OG1-CD2 3.29Å; T123-F125 WeakPolarHBondContact OG1-CD2 3.37Å; T123-F125 PolarHBondContact OG1-N 2.57Å; T123-F125 VanDerWaalsContact OG1-N 3.15Å; F125-V127 PolarHBondContact O-N 3.11Å
126E97.6Very high97.8Very high84 Ų8456.5 Ų56.539%0.39328%0.275SS..EExtended strand (participates in β ladder)trans-71.6113.3163.9-171.8-174.5120.100108.1K117 V118 W119 T129K117-E126 HydrophobicContact CB-CG 4.48Å; K117-E126 WeakPolarHBondContact CD-OE2 3.25Å; K117-E126 WeakPolarHBondContact CE-OE2 3.42Å; K117-E126 IonicContact NZ-OE1 3.76Å; K117-E126 PolarHBondContact NZ-OE1 2.95Å; K117-E126 IonicContact NZ-OE2 3.67Å; K117-E126 PolarHBondContact NZ-OE2 3.46Å; V118-E126 CarbonylContact O-C 3.58Å; W119-E126 HydrophobicContact CE3-CB 3.88Å; W119-E126 HydrophobicContact CH2-CB 4.12Å; W119-E126 HydrophobicContact CH2-CG 4.37Å; W119-E126 HydrophobicContact CZ3-CB 3.65Å; W119-E126 HydrophobicContact CZ3-CG 4.33Å; E126-T129 VanDerWaalsContact CD-OG1 3.32Å; E126-T129 PolarHBondContact OE1-OG1 3.12Å
127V97.9Very high97.8Very high57 Ų5756.5 Ų56.535%0.34528%0.275SS..EExtended strand (participates in β ladder)trans-79.6-47178.5-173.90000109.7V118 Q120 F125V118-V127 PolarHBondContact O-N 3.09Å; Q120-V127 HydrophobicContact CB-CG2 3.93Å; F125-V127 PolarHBondContact O-N 3.11Å
128Y98.4Very high97.8Very high75 Ų7559.7 Ų59.729%0.29429%0.287SS..EExtended strand (participates in β ladder)trans-141.5145-179.2-60.9-58.6000111.4K117 V118 E165K117-Y128 CarbonylContact C-O 3.55Å; K117-Y128 WeakPolarHBondContact CA-O 3.35Å; V118-Y128 HydrophobicContact CB-CD2 4.4Å; V118-Y128 HydrophobicContact CG2-CD2 4.4Å; V118-Y128 PolarHBondContact N-O 2.76Å; V118-Y128 PolarHBondContact O-N 3.24Å; Y128-E165 WeakPolarHBondContact CE2-O 3.26Å; Y128-E165 PolarHBondContact OH-O 2.85Å
129T98.5Very high97.8Very high41 Ų4159.8 Ų59.825%0.25229%0.288SS..EExtended strand (participates in β ladder)trans-106.8114.8157-71.90000107.9T115 K117 E126 E131T115-T129 HydrophobicContact CG2-CG2 3.77Å; K117-T129 HydrophobicContact CG-CG2 4.38Å; K117-T129 PolarHBondContact NZ-OG1 2.66Å; E126-T129 VanDerWaalsContact CD-OG1 3.32Å; E126-T129 PolarHBondContact OE1-OG1 3.12Å; T129-E131 HydrophobicContact CG2-CG 3.55Å; T129-E131 PolarHBondContact O-N 3.16Å
130L98.8Very high97.8Very high3 Ų359.4 Ų59.42%0.01629%0.288CS..EExtended strand (participates in β ladder)trans-85.5102.2178.3-49.4179.9000108.8C116 V118 I150 W162C116-L130 HydrophobicContact CB-CB 4.16Å; C116-L130 HydrophobicContact CB-CD1 4.15Å; C116-L130 HydrophobicContact CB-CG 4.49Å; C116-L130 PolarHBondContact N-O 2.77Å; C116-L130 WeakPolarHBondContact O-CA 3.45Å; C116-L130 VanDerWaalsContact O-CB 3.27Å; C116-L130 WeakPolarHBondContact O-CB 3.3Å; C116-L130 WeakPolarHBondContact O-CG 3.49Å; C116-L130 PolarHBondContact O-N 3.16Å; V118-L130 HydrophobicContact CG2-CD1 4.05Å; V118-L130 HydrophobicContact CG2-CD2 4.37Å; V118-L130 HydrophobicContact CG2-CG 4.16Å; L130-I150 HydrophobicContact CD1-CB 4.42Å; L130-I150 HydrophobicContact CD1-CD1 4.05Å; L130-I150 HydrophobicContact CD1-CG2 4.1Å; L130-W162 HydrophobicContact CB-CD2 3.96Å; L130-W162 HydrophobicContact CB-CE3 3.9Å; L130-W162 HydrophobicContact CB-CH2 4.07Å; L130-W162 HydrophobicContact CB-CZ2 4.1Å; L130-W162 HydrophobicContact CB-CZ3 3.95Å; L130-W162 HydrophobicContact CD1-CB 4.08Å; L130-W162 HydrophobicContact CD1-CD2 4.04Å; L130-W162 HydrophobicContact CD1-CG 3.81Å; L130-W162 HydrophobicContact CD2-CD2 4.36Å; L130-W162 HydrophobicContact CD2-CE3 4.05Å; L130-W162 HydrophobicContact CG-CD2 4.34Å; L130-W162 HydrophobicContact CG-CE3 4.37Å
131E98.4Very high97.8Very high135 Ų13557 Ų5763%0.63128%0.279SS*.  trans-107.2144.5-174.6-59.6-169.1154.200112.9T115 T129 W162T115-E131 HydrophobicContact CG2-CG 4.18Å; T129-E131 HydrophobicContact CG2-CG 3.55Å; T129-E131 PolarHBondContact O-N 3.16Å; E131-W162 VanDerWaalsContact O-CH2 3.27Å; E131-W162 WeakPolarHBondContact O-CH2 3.49Å
132G98Very high97.9Very high34 Ų3457.7 Ų57.735%0.35128%0.282SS..  trans148.3-16.7169.700000114.6R160G132-R160 VanDerWaalsContact C-CZ 3.46Å; G132-R160 VanDerWaalsContact C-NH2 3.26Å; G132-R160 PolarHBondContact O-NH2 3.17Å
133H98.7Very high98Very high10 Ų1051.4 Ų51.45%0.04625%0.252CS..  trans-64.8147.1171.4-79.7-64.7000111.3R114 V137 T152 S154 D156 T158R114-H133 HydrophobicContact CB-CB 4.49Å; H133-V137 HydrophobicContact CB-CG2 3.93Å; H133-T152 PolarHBondContact NE2-OG1 2.75Å; H133-S154 WeakPolarHBondContact CE1-CB 3.2Å; H133-S154 WeakPolarHBondContact ND1-CB 3.42Å; H133-D156 WeakPolarHBondContact CA-OD2 3.42Å; H133-D156 WeakPolarHBondContact CB-OD2 3.27Å; H133-D156 IonicContact CE1-OD1 3.54Å; H133-D156 IonicContact CG-OD2 2.88Å; H133-D156 IonicContact ND1-OD1 3.83Å; H133-D156 PolarHBondContact ND1-OD1 2.78Å; H133-D156 IonicContact ND1-OD2 3.4Å; H133-D156 PolarHBondContact ND1-OD2 3.4Å; H133-T158 PolarHBondContact CE1-OG1 2.92Å; H133-T158 PolarHBondContact ND1-OG1 2.85Å
134R98.5Very high97.8Very high211 Ų21152.9 Ų52.980%0.79626%0.258SS*.SBendtrans-98.3-6.4-177.5-61.3-177.7-178.6178.31.3113R114 D156R114-R134 WeakPolarHBondContact CD-O 3.41Å; R134-D156 HydrophobicContact CB-CB 3.94Å; R134-D156 PolarHBondContact N-OD2 2.92Å
135N98.5Very high97.5Very high67 Ų6755.1 Ų55.136%0.35827%0.27SS..SBendtrans-147.4-179.2179.2-152.9-11.3000109.7R114 V137 S154 F155 D156R114-N135 WeakPolarHBondContact CA-O 3.44Å; R114-N135 VanDerWaalsContact CB-O 3.28Å; R114-N135 WeakPolarHBondContact CB-O 3.49Å; R114-N135 WeakPolarHBondContact CG-O 3.45Å; N135-V137 PolarHBondContact O-N 3.14Å; N135-S154 PolarHBondContact O-OG 3.22Å; N135-S154 VanDerWaalsContact O-OG 3.06Å; N135-F155 HydrophobicContact CB-CB 3.97Å; N135-F155 WeakPolarHBondContact ND2-CB 3.38Å; N135-F155 PolarHBondContact ND2-O 3.34Å; N135-D156 HydrophobicContact CB-CB 3.87Å
136V98.7Very high97.4Very high7 Ų753.8 Ų53.84%0.04226%0.264CS..  trans-44.3132.4-178.5-177.70000111.5T96 Y112 S154 F155T96-V136 HydrophobicContact CG2-CG1 3.67Å; Y112-V136 HydrophobicContact CD1-CG2 3.68Å; Y112-V136 HydrophobicContact CD2-CG1 3.61Å; Y112-V136 HydrophobicContact CD2-CG2 4.14Å; Y112-V136 HydrophobicContact CE1-CG2 3.94Å; Y112-V136 HydrophobicContact CE2-CG1 3.82Å; Y112-V136 HydrophobicContact CE2-CG2 4.37Å; Y112-V136 HydrophobicContact CG-CG1 4.07Å; Y112-V136 HydrophobicContact CG-CG2 3.79Å; V136-S154 WeakPolarHBondContact O-CA 3.28Å; V136-S154 VanDerWaalsContact O-CB 3.28Å; V136-S154 WeakPolarHBondContact O-CB 3.32Å; V136-S154 PolarHBondContact O-OG 3.02Å; V136-F155 HydrophobicContact CB-CB 4.37Å; V136-F155 HydrophobicContact CB-CD2 3.74Å; V136-F155 HydrophobicContact CB-CE2 4.23Å; V136-F155 HydrophobicContact CB-CG 4.09Å; V136-F155 HydrophobicContact CG1-CD2 4.37Å; V136-F155 HydrophobicContact CG1-CE2 4.39Å; V136-F155 HydrophobicContact CG2-CD2 3.99Å; V136-F155 HydrophobicContact CG2-CE2 4.47Å; V136-F155 PolarHBondContact O-N 2.74Å
137V98.8Very high97.3Very high0 Ų050.9 Ų50.90%025%0.253CS..EExtended strand (participates in β ladder)trans-88112.8167.2176.60000107T96 S111 C116 H133 N135 I140 T152T96-V137 PolarHBondContact OG1-O 2.93Å; S111-V137 PolarHBondContact N-O 3.42Å; S111-V137 PolarHBondContact O-N 3.28Å; C116-V137 HydrophobicContact CB-CG1 4.3Å; H133-V137 HydrophobicContact CB-CG2 3.93Å; N135-V137 PolarHBondContact O-N 3.14Å; V137-I140 HydrophobicContact CG1-CG2 3.67Å; V137-T152 HydrophobicContact CG1-CG2 4.26Å
138Y98.5Very high97.3Very high96 Ų9650.4 Ų50.438%0.37625%0.249SC..EExtended strand (participates in β ladder)trans-109.5-45.2-168.4-174.4-98.9000112.7T96 N97 G153 F155 V181T96-Y138 HydrophobicContact CG2-CD2 4.31Å; N97-Y138 WeakPolarHBondContact CB-O 2.96Å; N97-Y138 PolarHBondContact ND2-O 2.82Å; Y138-G153 PolarHBondContact N-O 2.88Å; Y138-F155 VanDerWaalsContact CB-CE1 3.41Å; Y138-F155 AromaticContact CD1-CE1 3.96Å; Y138-F155 HydrophobicContact CD1-CE1 3.96Å; Y138-F155 HydrophobicContact CD1-CZ 4.39Å; Y138-F155 AromaticContact CD2-CE1 3.82Å; Y138-F155 HydrophobicContact CD2-CE1 3.82Å; Y138-F155 HydrophobicContact CD2-CE2 4.46Å; Y138-F155 AromaticContact CD2-CZ 3.51Å; Y138-F155 HydrophobicContact CD2-CZ 3.51Å; Y138-F155 HydrophobicContact CE2-CZ 4.08Å; Y138-F155 HydrophobicContact CG-CD1 4.43Å; Y138-F155 AromaticContact CG-CE1 3.45Å; Y138-F155 HydrophobicContact CG-CE1 3.45Å; Y138-F155 VanDerWaalsContact CG-CE1 3.45Å; Y138-F155 AromaticContact CG-CZ 3.68Å; Y138-F155 HydrophobicContact CG-CZ 3.68Å; Y138-V181 HydrophobicContact CD1-CB 4.33Å; Y138-V181 WeakPolarHBondContact CD1-O 3.48Å; Y138-V181 HydrophobicContact CE1-CB 4.29Å; Y138-V181 WeakPolarHBondContact CE1-O 3.5Å
139A98.4Very high97.3Very high5 Ų549 Ų494%0.04124%0.244CC..EExtended strand (participates in β ladder)trans-106.4133.3178.800000109.7T152 G153 I183A139-T152 CarbonylContact O-C 3.6Å; A139-T152 WeakPolarHBondContact O-CA 3.28Å; A139-G153 PolarHBondContact N-O 2.67Å; A139-G153 VanDerWaalsContact N-O 3.17Å; A139-G153 PolarHBondContact O-N 3.49Å; A139-I183 HydrophobicContact CB-CB 4.16Å; A139-I183 HydrophobicContact CB-CG2 3.69Å
140I98.6Very high97.4Very high12 Ų1247 Ų476%0.06223%0.232CC..EExtended strand (participates in β ladder)trans-139.1145.7177.868.5-173.5000109.8N97 A99 I108 V137 A151 T152N97-I140 HydrophobicContact CB-CD1 3.89Å; N97-I140 HydrophobicContact CB-CG1 3.92Å; A99-I140 HydrophobicContact CB-CG1 4.48Å; I108-I140 HydrophobicContact CB-CD1 4.19Å; I108-I140 HydrophobicContact CD1-CB 3.93Å; I108-I140 HydrophobicContact CD1-CD1 4.14Å; I108-I140 HydrophobicContact CD1-CG1 3.93Å; I108-I140 HydrophobicContact CG1-CD1 3.79Å; I108-I140 HydrophobicContact CG1-CG1 4.1Å; I108-I140 WeakPolarHBondContact O-CD1 3.42Å; V137-I140 HydrophobicContact CG1-CG2 3.67Å; I140-A151 CarbonylContact C-O 3.5Å; I140-A151 WeakPolarHBondContact CA-O 3.42Å; I140-T152 HydrophobicContact CG2-CG2 4.13Å
141A98.4Very high97.4Very high15 Ų1546.9 Ų46.912%0.12423%0.231CC..EExtended strand (participates in β ladder)trans-152.2141.6176.500000112I150 A151 I183 F185A141-I150 CarbonylContact O-C 3.49Å; A141-I150 WeakPolarHBondContact O-CA 3.41Å; A141-A151 PolarHBondContact N-O 3.08Å; A141-A151 PolarHBondContact O-N 2.86Å; A141-I183 HydrophobicContact CB-CG2 4.21Å; A141-F185 HydrophobicContact CB-CD2 4.39Å
142F98.4Very high97.4Very high15 Ų1540.5 Ų40.57%0.06620%0.201CC..EExtended strand (participates in β ladder)trans-80.7152.2157.6-81.8-74.7000110.3F100 N101 I108 L144 K149 I150 A164F100-F142 WeakPolarHBondContact O-CD2 3.5Å; N101-F142 HydrophobicContact CB-CD1 4.32Å; N101-F142 HydrophobicContact CB-CD2 3.94Å; N101-F142 HydrophobicContact CB-CE1 4.2Å; N101-F142 HydrophobicContact CB-CE2 3.81Å; N101-F142 HydrophobicContact CB-CG 4.19Å; N101-F142 HydrophobicContact CB-CZ 3.94Å; I108-F142 HydrophobicContact CB-CE2 4.1Å; I108-F142 HydrophobicContact CB-CZ 4.5Å; I108-F142 HydrophobicContact CD1-CD2 3.81Å; I108-F142 HydrophobicContact CD1-CE2 3.98Å; I108-F142 HydrophobicContact CD1-CG 4.36Å; I108-F142 HydrophobicContact CG1-CD2 3.91Å; I108-F142 HydrophobicContact CG1-CE2 3.68Å; I108-F142 HydrophobicContact CG1-CZ 4.47Å; I108-F142 HydrophobicContact CG2-CD2 4.43Å; I108-F142 HydrophobicContact CG2-CE1 4.3Å; I108-F142 HydrophobicContact CG2-CE2 3.56Å; I108-F142 HydrophobicContact CG2-CZ 3.48Å; I108-F142 VanDerWaalsContact CG2-CZ 3.48Å; F142-L144 VanDerWaalsContact C-N 3.29Å; F142-L144 HydrophobicContact CB-CD2 4.05Å; F142-L144 HydrophobicContact CB-CG 4.3Å; F142-L144 PolarHBondContact O-N 2.72Å; F142-K149 WeakPolarHBondContact CA-O 3.42Å; F142-I150 HydrophobicContact CD1-CD1 4.45Å; F142-I150 HydrophobicContact CD1-CG1 3.67Å; F142-I150 HydrophobicContact CE1-CD1 3.8Å; F142-I150 HydrophobicContact CE1-CG1 3.52Å; F142-I150 HydrophobicContact CG-CG1 4.47Å; F142-I150 HydrophobicContact CZ-CD1 4.22Å; F142-I150 HydrophobicContact CZ-CG1 4.22Å; F142-A164 HydrophobicContact CE1-CB 4Å
143N96.9Very high97.4Very high0 Ų038.9 Ų38.90%018%0.184CC..  trans-79.175.1168.771.1-29.7000111.8F146 S147 D148 K149 F185 S189N143-F146 PolarHBondContact O-N 3.21Å; N143-S147 PolarHBondContact O-N 2.73Å; N143-S147 WeakPolarHBondContact OD1-CA 3.46Å; N143-S147 PolarHBondContact OD1-N 2.81Å; N143-S147 VanDerWaalsContact OD1-N 3.14Å; N143-D148 PolarHBondContact ND2-OD1 2.9Å; N143-D148 PolarHBondContact OD1-N 3.38Å; N143-D148 PolarHBondContact OD1-OD1 2.98Å; N143-K149 HydrophobicContact CB-CB 4.18Å; N143-K149 PolarHBondContact N-O 2.92Å; N143-K149 PolarHBondContact OD1-N 2.91Å; N143-K149 PolarHBondContact OD1-O 3.06Å; N143-K149 VanDerWaalsContact OD1-O 3.08Å; N143-F185 HydrophobicContact CB-CB 4.14Å; N143-F185 HydrophobicContact CB-CD1 3.65Å; N143-F185 HydrophobicContact CB-CD2 3.65Å; N143-F185 HydrophobicContact CB-CE1 3.84Å; N143-F185 HydrophobicContact CB-CE2 3.84Å; N143-F185 HydrophobicContact CB-CG 3.54Å; N143-F185 HydrophobicContact CB-CZ 3.92Å; N143-S189 WeakPolarHBondContact CB-OG 3.41Å; N143-S189 PolarHBondContact ND2-OG 2.85Å
144L92.5Very high97.4Very high86 Ų8638.4 Ų38.445%0.4518%0.182SC..THydrogen-bonded Turntrans-66.4138.2177.2-58.3178.6000110.4K102 F142K102-L144 HydrophobicContact CB-CD2 4Å; K102-L144 VanDerWaalsContact N-CD2 3.34Å; F142-L144 VanDerWaalsContact C-N 3.29Å; F142-L144 HydrophobicContact CB-CD2 4.05Å; F142-L144 HydrophobicContact CB-CG 4.3Å; F142-L144 PolarHBondContact O-N 2.72Å
145P89.2Confident97.5Very high61 Ų6130.1 Ų30.140%0.39615%0.152SC..THydrogen-bonded Turncis-90.1-4.98.935.1-36.4000115.8K102K102-P145 HydrophobicContact CD-CB 3.8Å; K102-P145 WeakPolarHBondContact CD-O 3.13Å
146F93.7Very high97.5Very high116 Ų11628.3 Ų28.351%0.50914%0.143SC..THydrogen-bonded Turntrans-70-41.5-169.9-52.6-81.2000113N143 D148 S189N143-F146 PolarHBondContact O-N 3.21Å; F146-D148 WeakPolarHBondContact CB-OD1 3.21Å; F146-D148 PolarHBondContact O-N 3.45Å; F146-S189 VanDerWaalsContact CD2-CB 3.49Å
147S96.7Very high97.5Very high22 Ų2232.6 Ų32.615%0.15416%0.161CC..  trans63.220.6178.4-480000115.6K102 N143K102-S147 PolarHBondContact N-OG 3.14Å; K102-S147 VanDerWaalsContact N-OG 3.14Å; N143-S147 PolarHBondContact O-N 2.73Å; N143-S147 WeakPolarHBondContact OD1-CA 3.46Å; N143-S147 PolarHBondContact OD1-N 2.81Å; N143-S147 VanDerWaalsContact OD1-N 3.14Å
148D97.7Very high97.5Very high48 Ų4833.4 Ų33.426%0.25717%0.165SC..SBendtrans-98.1-8178.367.4-45.8000112.9N143 F146 A164N143-D148 PolarHBondContact ND2-OD1 2.9Å; N143-D148 PolarHBondContact OD1-N 3.38Å; N143-D148 PolarHBondContact OD1-OD1 2.98Å; F146-D148 WeakPolarHBondContact CB-OD1 3.21Å; F146-D148 PolarHBondContact O-N 3.45Å; D148-A164 VanDerWaalsContact C-CB 3.45Å; D148-A164 WeakPolarHBondContact O-CB 3.44Å; D148-A164 PolarHBondContact O-N 3.29Å
149K98.6Very high97.5Very high45 Ų4528.9 Ų28.920%0.19615%0.148CC..EExtended strand (participates in β ladder)trans-130.8148.3177.4-57.3175.9-174.663.20111.7F142 N143 L161 W162 F185 V206F142-K149 WeakPolarHBondContact CA-O 3.42Å; N143-K149 HydrophobicContact CB-CB 4.18Å; N143-K149 PolarHBondContact N-O 2.92Å; N143-K149 PolarHBondContact OD1-N 2.91Å; N143-K149 PolarHBondContact OD1-O 3.06Å; N143-K149 VanDerWaalsContact OD1-O 3.08Å; K149-L161 HydrophobicContact CB-CD1 3.98Å; K149-L161 HydrophobicContact CD-CD1 4.26Å; K149-W162 VanDerWaalsContact CA-O 3.3Å; K149-W162 WeakPolarHBondContact CA-O 3.38Å; K149-F185 HydrophobicContact CB-CE1 4.37Å; K149-F185 HydrophobicContact CB-CZ 4.04Å; K149-V206 HydrophobicContact CD-CG1 3.71Å
150I98.8Very high97.5Very high0 Ų030.1 Ų30.10%015%0.152CC..EExtended strand (participates in β ladder)trans-122.1137.8174.7-64158.8000108.1I108 V118 L130 A141 F142 T152 W162 A164I108-I150 HydrophobicContact CD1-CG2 3.95Å; I108-I150 HydrophobicContact CG2-CD1 3.73Å; I108-I150 HydrophobicContact CG2-CG1 4.21Å; V118-I150 HydrophobicContact CG2-CD1 3.59Å; L130-I150 HydrophobicContact CD1-CB 4.42Å; L130-I150 HydrophobicContact CD1-CD1 4.05Å; L130-I150 HydrophobicContact CD1-CG2 4.1Å; A141-I150 CarbonylContact O-C 3.49Å; A141-I150 WeakPolarHBondContact O-CA 3.41Å; F142-I150 HydrophobicContact CD1-CD1 4.45Å; F142-I150 HydrophobicContact CD1-CG1 3.67Å; F142-I150 HydrophobicContact CE1-CD1 3.8Å; F142-I150 HydrophobicContact CE1-CG1 3.52Å; F142-I150 HydrophobicContact CG-CG1 4.47Å; F142-I150 HydrophobicContact CZ-CD1 4.22Å; F142-I150 HydrophobicContact CZ-CG1 4.22Å; I150-T152 HydrophobicContact CG2-CG2 4.12Å; I150-W162 HydrophobicContact CB-CB 4.32Å; I150-W162 PolarHBondContact N-O 2.84Å; I150-W162 PolarHBondContact O-N 3.01Å; I150-A164 HydrophobicContact CD1-CB 3.92Å; I150-A164 HydrophobicContact CG1-CB 4.04Å
151A98.8Very high97.5Very high0 Ų029.6 Ų29.60%015%0.149CC..EExtended strand (participates in β ladder)trans-115.5138.2168.600000109.9I140 A141 R160 I183 F185 I192I140-A151 CarbonylContact C-O 3.5Å; I140-A151 WeakPolarHBondContact CA-O 3.42Å; A141-A151 PolarHBondContact N-O 3.08Å; A141-A151 PolarHBondContact O-N 2.86Å; A151-R160 CarbonylContact C-O 3.45Å; A151-R160 VanDerWaalsContact CA-O 3.3Å; A151-R160 WeakPolarHBondContact CA-O 3.31Å; A151-I183 HydrophobicContact CB-CD1 3.52Å; A151-I183 HydrophobicContact CB-CG1 4.07Å; A151-F185 HydrophobicContact CB-CD2 4.32Å; A151-F185 HydrophobicContact CB-CE2 3.4Å; A151-F185 VanDerWaalsContact CB-CE2 3.4Å; A151-F185 HydrophobicContact CB-CZ 3.62Å; A151-I192 HydrophobicContact CB-CD1 4.11Å
152T98.9Very high97.5Very high0 Ų029.2 Ų29.20%014%0.144CC..EExtended strand (participates in β ladder)trans-126129.3177.859.60000109.8C116 H133 V137 A139 I140 I150 A159 R160 W162C116-T152 HydrophobicContact CB-CG2 3.59Å; H133-T152 PolarHBondContact NE2-OG1 2.75Å; V137-T152 HydrophobicContact CG1-CG2 4.26Å; A139-T152 CarbonylContact O-C 3.6Å; A139-T152 WeakPolarHBondContact O-CA 3.28Å; I140-T152 HydrophobicContact CG2-CG2 4.13Å; I150-T152 HydrophobicContact CG2-CG2 4.12Å; T152-A159 CarbonylContact O-C 3.59Å; T152-A159 WeakPolarHBondContact O-CA 3.27Å; T152-A159 WeakPolarHBondContact O-CB 3.44Å; T152-R160 PolarHBondContact N-O 3.08Å; T152-R160 PolarHBondContact O-N 2.87Å; T152-W162 PolarHBondContact OG1-NE1 2.93Å
153G98.8Very high97.5Very high0 Ų029 Ų290%015%0.145CC..EExtended strand (participates in β ladder)trans-107.3137.6171.800000110.4Y138 A139Y138-G153 PolarHBondContact N-O 2.88Å; A139-G153 PolarHBondContact N-O 2.67Å; A139-G153 VanDerWaalsContact N-O 3.17Å; A139-G153 PolarHBondContact O-N 3.49Å
154S98.9Very high97.6Very high0 Ų029.8 Ų29.80%015%0.151CC..EExtended strand (participates in β ladder)trans-132.6158-172.5175.50000113.2H133 N135 V136 D156 K157 T158 V180H133-S154 WeakPolarHBondContact CE1-CB 3.2Å; H133-S154 WeakPolarHBondContact ND1-CB 3.42Å; N135-S154 PolarHBondContact O-OG 3.22Å; N135-S154 VanDerWaalsContact O-OG 3.06Å; V136-S154 WeakPolarHBondContact O-CA 3.28Å; V136-S154 VanDerWaalsContact O-CB 3.28Å; V136-S154 WeakPolarHBondContact O-CB 3.32Å; V136-S154 PolarHBondContact O-OG 3.02Å; S154-D156 VanDerWaalsContact CB-OD1 3.27Å; S154-D156 WeakPolarHBondContact CB-OD1 3.29Å; S154-D156 PolarHBondContact O-N 2.99Å; S154-D156 VanDerWaalsContact O-N 3.13Å; S154-D156 PolarHBondContact OG-N 2.83Å; S154-D156 VanDerWaalsContact OG-N 3.15Å; S154-D156 PolarHBondContact OG-OD1 2.99Å; S154-K157 PolarHBondContact O-N 2.9Å; S154-T158 PolarHBondContact N-O 3.48Å; S154-V180 PolarHBondContact O-N 3.45Å; S154-V180 VanDerWaalsContact O-N 3.07Å
155F98.8Very high97.8Very high38 Ų3832.6 Ų32.617%0.16716%0.162CC..THydrogen-bonded Turntrans-70.32.3170.3-65.2-0.3000113.1N135 V136 Y138 E179 V181N135-F155 HydrophobicContact CB-CB 3.97Å; N135-F155 WeakPolarHBondContact ND2-CB 3.38Å; N135-F155 PolarHBondContact ND2-O 3.34Å; V136-F155 HydrophobicContact CB-CB 4.37Å; V136-F155 HydrophobicContact CB-CD2 3.74Å; V136-F155 HydrophobicContact CB-CE2 4.23Å; V136-F155 HydrophobicContact CB-CG 4.09Å; V136-F155 HydrophobicContact CG1-CD2 4.37Å; V136-F155 HydrophobicContact CG1-CE2 4.39Å; V136-F155 HydrophobicContact CG2-CD2 3.99Å; V136-F155 HydrophobicContact CG2-CE2 4.47Å; V136-F155 PolarHBondContact O-N 2.74Å; Y138-F155 VanDerWaalsContact CB-CE1 3.41Å; Y138-F155 AromaticContact CD1-CE1 3.96Å; Y138-F155 HydrophobicContact CD1-CE1 3.96Å; Y138-F155 HydrophobicContact CD1-CZ 4.39Å; Y138-F155 AromaticContact CD2-CE1 3.82Å; Y138-F155 HydrophobicContact CD2-CE1 3.82Å; Y138-F155 HydrophobicContact CD2-CE2 4.46Å; Y138-F155 AromaticContact CD2-CZ 3.51Å; Y138-F155 HydrophobicContact CD2-CZ 3.51Å; Y138-F155 HydrophobicContact CE2-CZ 4.08Å; Y138-F155 HydrophobicContact CG-CD1 4.43Å; Y138-F155 AromaticContact CG-CE1 3.45Å; Y138-F155 HydrophobicContact CG-CE1 3.45Å; Y138-F155 VanDerWaalsContact CG-CE1 3.45Å; Y138-F155 AromaticContact CG-CZ 3.68Å; Y138-F155 HydrophobicContact CG-CZ 3.68Å; F155-E179 HydrophobicContact CB-CB 4.22Å; F155-E179 HydrophobicContact CB-CG 3.6Å; F155-E179 HydrophobicContact CD1-CB 3.67Å; F155-E179 HydrophobicContact CD1-CG 3.87Å; F155-E179 HydrophobicContact CD2-CG 4.48Å; F155-E179 HydrophobicContact CE1-CB 4.32Å; F155-E179 HydrophobicContact CG-CB 4.1Å; F155-E179 HydrophobicContact CG-CG 3.74Å; F155-V181 HydrophobicContact CE1-CG1 4.3Å
156D98.7Very high98.2Very high29 Ų2932.9 Ų32.916%0.15516%0.163CC..THydrogen-bonded Turntrans-85.39.816871.87.7000113.1H133 R134 N135 S154 T158H133-D156 WeakPolarHBondContact CA-OD2 3.42Å; H133-D156 WeakPolarHBondContact CB-OD2 3.27Å; H133-D156 IonicContact CE1-OD1 3.54Å; H133-D156 IonicContact CG-OD2 2.88Å; H133-D156 IonicContact ND1-OD1 3.83Å; H133-D156 PolarHBondContact ND1-OD1 2.78Å; H133-D156 IonicContact ND1-OD2 3.4Å; H133-D156 PolarHBondContact ND1-OD2 3.4Å; R134-D156 HydrophobicContact CB-CB 3.94Å; R134-D156 PolarHBondContact N-OD2 2.92Å; N135-D156 HydrophobicContact CB-CB 3.87Å; S154-D156 VanDerWaalsContact CB-OD1 3.27Å; S154-D156 WeakPolarHBondContact CB-OD1 3.29Å; S154-D156 PolarHBondContact O-N 2.99Å; S154-D156 VanDerWaalsContact O-N 3.13Å; S154-D156 PolarHBondContact OG-N 2.83Å; S154-D156 VanDerWaalsContact OG-N 3.15Å; S154-D156 PolarHBondContact OG-OD1 2.99Å; D156-T158 PolarHBondContact O-N 3.17Å; D156-T158 WeakPolarHBondContact OD1-CB 3.29Å; D156-T158 PolarHBondContact OD1-N 3.05Å; D156-T158 PolarHBondContact OD1-OG1 3.02Å; D156-T158 PolarHBondContact OD2-OG1 3.48Å
157K98.8Very high98.4Very high97 Ų9728.1 Ų28.142%0.42215%0.146SC..SBendtrans72.99.8177.2-41.4172.8177-155.60114S154 T177 A178S154-K157 PolarHBondContact O-N 2.9Å; K157-T177 WeakPolarHBondContact CD-O 3.29Å; K157-T177 WeakPolarHBondContact CE-O 3.35Å; K157-T177 PolarHBondContact NZ-O 3.29Å; K157-A178 VanDerWaalsContact CA-O 3.29Å; K157-A178 WeakPolarHBondContact CA-O 3.48Å; K157-A178 VanDerWaalsContact CB-O 3.3Å; K157-A178 WeakPolarHBondContact CB-O 3.16Å; K157-A178 WeakPolarHBondContact CG-O 3.23Å
158T98.8Very high98.5Very high16 Ų1633.1 Ų33.110%0.09817%0.167CC..EExtended strand (participates in β ladder)trans-116153.9178.872.90000110.8H133 S154 D156 I172 Q174H133-T158 PolarHBondContact CE1-OG1 2.92Å; H133-T158 PolarHBondContact ND1-OG1 2.85Å; S154-T158 PolarHBondContact N-O 3.48Å; D156-T158 PolarHBondContact O-N 3.17Å; D156-T158 WeakPolarHBondContact OD1-CB 3.29Å; D156-T158 PolarHBondContact OD1-N 3.05Å; D156-T158 PolarHBondContact OD1-OG1 3.02Å; D156-T158 PolarHBondContact OD2-OG1 3.48Å; T158-I172 HydrophobicContact CG2-CG2 4.24Å; T158-Q174 HydrophobicContact CG2-CG 4.03Å
159A98.9Very high98.5Very high1 Ų133.1 Ų33.11%0.00817%0.171CC..EExtended strand (participates in β ladder)trans-108.3158.3156.600000109.8T152 L173 I183 T194T152-A159 CarbonylContact O-C 3.59Å; T152-A159 WeakPolarHBondContact O-CA 3.27Å; T152-A159 WeakPolarHBondContact O-CB 3.44Å; A159-L173 HydrophobicContact CB-CB 4.06Å; A159-L173 HydrophobicContact CB-CD1 4.04Å; A159-L173 HydrophobicContact CB-CG 4.45Å; A159-L173 PolarHBondContact N-O 2.93Å; A159-L173 VanDerWaalsContact N-O 3.1Å; A159-L173 WeakPolarHBondContact O-CB 3.33Å; A159-L173 PolarHBondContact O-N 2.81Å; A159-I183 HydrophobicContact CB-CD1 3.76Å; A159-T194 HydrophobicContact CB-CG2 3.65Å
160R98.8Very high98.5Very high32 Ų3235 Ų3512%0.12118%0.18CC..EExtended strand (participates in β ladder)trans-132.2141.1176.4-69.3177.6172.8-116.40.1110.3G132 A151 T152 W162 Y171 I172G132-R160 VanDerWaalsContact C-CZ 3.46Å; G132-R160 VanDerWaalsContact C-NH2 3.26Å; G132-R160 PolarHBondContact O-NH2 3.17Å; A151-R160 CarbonylContact C-O 3.45Å; A151-R160 VanDerWaalsContact CA-O 3.3Å; A151-R160 WeakPolarHBondContact CA-O 3.31Å; T152-R160 PolarHBondContact N-O 3.08Å; T152-R160 PolarHBondContact O-N 2.87Å; R160-W162 HydrophobicContact CB-CZ2 3.69Å; R160-W162 HydrophobicContact CG-CZ2 4.15Å; R160-W162 PolarHBondContact O-NE1 2.91Å; R160-Y171 WeakPolarHBondContact CA-O 3.47Å; R160-I172 HydrophobicContact CG-CB 4.49Å; R160-I172 HydrophobicContact CG-CG1 4.24Å; R160-I172 HydrophobicContact CG-CG2 4.23Å
161L98.8Very high98.5Very high1 Ų139 Ų391%0.00520%0.195CC..EExtended strand (participates in β ladder)trans-105.6131.4173.5176.365.6000109.3K149 C169 H170 Y171 F185 I192 V206K149-L161 HydrophobicContact CB-CD1 3.98Å; K149-L161 HydrophobicContact CD-CD1 4.26Å; L161-C169 CarbonylContact O-C 3.58Å; L161-H170 HydrophobicContact CD2-CB 4.24Å; L161-H170 HydrophobicContact CG-CB 4.28Å; L161-H170 PolarHBondContact O-N 3.42Å; L161-Y171 HydrophobicContact CD2-CD2 3.92Å; L161-Y171 PolarHBondContact N-O 3.02Å; L161-Y171 PolarHBondContact O-N 3.32Å; L161-F185 HydrophobicContact CD1-CE1 3.86Å; L161-F185 HydrophobicContact CD1-CZ 3.61Å; L161-I192 HydrophobicContact CB-CD1 4.42Å; L161-I192 HydrophobicContact CD1-CD1 3.91Å; L161-V206 HydrophobicContact CD2-CG1 3.89Å; L161-V206 WeakPolarHBondContact CD2-O 3.47Å
162W98.8Very high98.5Very high6 Ų642.6 Ų42.62%0.02321%0.214CC..EExtended strand (participates in β ladder)trans-128.2150.6-176.5-43.882.6000111.2L130 E131 K149 I150 T152 R160 E168 C169L130-W162 HydrophobicContact CB-CD2 3.96Å; L130-W162 HydrophobicContact CB-CE3 3.9Å; L130-W162 HydrophobicContact CB-CH2 4.07Å; L130-W162 HydrophobicContact CB-CZ2 4.1Å; L130-W162 HydrophobicContact CB-CZ3 3.95Å; L130-W162 HydrophobicContact CD1-CB 4.08Å; L130-W162 HydrophobicContact CD1-CD2 4.04Å; L130-W162 HydrophobicContact CD1-CG 3.81Å; L130-W162 HydrophobicContact CD2-CD2 4.36Å; L130-W162 HydrophobicContact CD2-CE3 4.05Å; L130-W162 HydrophobicContact CG-CD2 4.34Å; L130-W162 HydrophobicContact CG-CE3 4.37Å; E131-W162 VanDerWaalsContact O-CH2 3.27Å; E131-W162 WeakPolarHBondContact O-CH2 3.49Å; K149-W162 VanDerWaalsContact CA-O 3.3Å; K149-W162 WeakPolarHBondContact CA-O 3.38Å; I150-W162 HydrophobicContact CB-CB 4.32Å; I150-W162 PolarHBondContact N-O 2.84Å; I150-W162 PolarHBondContact O-N 3.01Å; T152-W162 PolarHBondContact OG1-NE1 2.93Å; R160-W162 HydrophobicContact CB-CZ2 3.69Å; R160-W162 HydrophobicContact CG-CZ2 4.15Å; R160-W162 PolarHBondContact O-NE1 2.91Å; W162-E168 CarbonylContact C-O 3.5Å; W162-E168 VanDerWaalsContact CA-O 3.26Å; W162-E168 WeakPolarHBondContact CA-O 3.3Å; W162-C169 HydrophobicContact CD2-CB 4.25Å; W162-C169 HydrophobicContact CE3-CB 3.53Å; W162-C169 HydrophobicContact CH2-CB 4.19Å; W162-C169 HydrophobicContact CZ3-CB 3.5Å; W162-C169 VanDerWaalsContact CZ3-CB 3.5Å
163S98.4Very high98.5Very high11 Ų1142.8 Ų42.88%0.07722%0.215CC..EExtended strand (participates in β ladder)trans-73.6126.4161.8173.20000109.9E165 T166 G167 E168S163-E165 PolarHBondContact OG-N 2.79Å; S163-T166 WeakPolarHBondContact CB-OG1 3.48Å; S163-T166 PolarHBondContact OG-N 2.82Å; S163-T166 PolarHBondContact OG-OG1 2.91Å; S163-G167 VanDerWaalsContact O-CA 3.29Å; S163-G167 WeakPolarHBondContact O-CA 3.31Å; S163-G167 PolarHBondContact O-N 2.74Å; S163-E168 PolarHBondContact N-O 2.85Å
164A97.9Very high98.4Very high17 Ų1749.2 Ų49.214%0.1425%0.245CC..THydrogen-bonded Turntrans-72.3-22.7171.800000112.1F142 D148 I150F142-A164 HydrophobicContact CE1-CB 4Å; D148-A164 VanDerWaalsContact C-CB 3.45Å; D148-A164 WeakPolarHBondContact O-CB 3.44Å; D148-A164 PolarHBondContact O-N 3.29Å; I150-A164 HydrophobicContact CD1-CB 3.92Å; I150-A164 HydrophobicContact CG1-CB 4.04Å
165E96.8Very high98.3Very high144 Ų14451 Ų5167%0.67326%0.263SS*.THydrogen-bonded Turntrans-84.5-37-177.1-64.8-175.5175.600112.6Y128 S163Y128-E165 WeakPolarHBondContact CE2-O 3.26Å; Y128-E165 PolarHBondContact OH-O 2.85Å; S163-E165 PolarHBondContact OG-N 2.79Å
166T97.8Very high98.3Very high67 Ų6749.9 Ų49.941%0.41126%0.259SS..THydrogen-bonded Turntrans-112.6-15.4-174.564.20000113.7S163 E168S163-T166 WeakPolarHBondContact CB-OG1 3.48Å; S163-T166 PolarHBondContact OG-N 2.82Å; S163-T166 PolarHBondContact OG-OG1 2.91Å; T166-E168 PolarHBondContact O-N 2.92Å; T166-E168 WeakPolarHBondContact OG1-CB 3.26Å; T166-E168 PolarHBondContact OG1-N 2.88Å
167G97.9Very high98.3Very high16 Ų1653.3 Ų53.317%0.16528%0.28CS..  trans73.31.3-173.100000114.3S163S163-G167 VanDerWaalsContact O-CA 3.29Å; S163-G167 WeakPolarHBondContact O-CA 3.31Å; S163-G167 PolarHBondContact O-N 2.74Å
168E98.3Very high98.3Very high128 Ų12849.4 Ų49.460%0.59827%0.267SS*.  trans-71.9138.4-179.2-68-179151.100111.7W162 S163 T166 H170W162-E168 CarbonylContact C-O 3.5Å; W162-E168 VanDerWaalsContact CA-O 3.26Å; W162-E168 WeakPolarHBondContact CA-O 3.3Å; S163-E168 PolarHBondContact N-O 2.85Å; T166-E168 PolarHBondContact O-N 2.92Å; T166-E168 WeakPolarHBondContact OG1-CB 3.26Å; T166-E168 PolarHBondContact OG1-N 2.88Å; E168-H170 PolarHBondContact O-N 2.9Å
169C98.5Very high98.3Very high48 Ų4851.5 Ų51.532%0.32428%0.275SS..EExtended strand (participates in β ladder)trans-79.3115.6172.1-1690000109.3L161 W162L161-C169 CarbonylContact O-C 3.58Å; W162-C169 HydrophobicContact CD2-CB 4.25Å; W162-C169 HydrophobicContact CE3-CB 3.53Å; W162-C169 HydrophobicContact CH2-CB 4.19Å; W162-C169 HydrophobicContact CZ3-CB 3.5Å; W162-C169 VanDerWaalsContact CZ3-CB 3.5Å
170H98Very high98.3Very high83 Ų8351.4 Ų51.438%0.38428%0.275SS..EExtended strand (participates in β ladder)trans-77.5-51.4175.6-65.1178.1000111.1L161 E168L161-H170 HydrophobicContact CD2-CB 4.24Å; L161-H170 HydrophobicContact CG-CB 4.28Å; L161-H170 PolarHBondContact O-N 3.42Å; E168-H170 PolarHBondContact O-N 2.9Å
171Y98.5Very high98.3Very high85 Ų8550.7 Ų50.733%0.33327%0.274SS..EExtended strand (participates in β ladder)trans-141147.8-173.7-59.8-61.9000112R160 L161 E207R160-Y171 WeakPolarHBondContact CA-O 3.47Å; L161-Y171 HydrophobicContact CD2-CD2 3.92Å; L161-Y171 PolarHBondContact N-O 3.02Å; L161-Y171 PolarHBondContact O-N 3.32Å; Y171-E207 PolarHBondContact OH-O 3.24Å
172I98.6Very high98.2Very high75 Ų7551.4 Ų51.439%0.38528%0.278SS..EExtended strand (participates in β ladder)trans-107.6111.3165.5-52.8171.4000106.1T158 R160 Q174T158-I172 HydrophobicContact CG2-CG2 4.24Å; R160-I172 HydrophobicContact CG-CB 4.49Å; R160-I172 HydrophobicContact CG-CG1 4.24Å; R160-I172 HydrophobicContact CG-CG2 4.23Å; I172-Q174 HydrophobicContact CG2-CG 3.79Å; I172-Q174 PolarHBondContact O-N 2.7Å
173L98.6Very high98.2Very high4 Ų452 Ų522%0.02128%0.282CS..EExtended strand (participates in β ladder)trans-84.3100.4-178.1-51.2179.8000108.2A159 I192 W204 G209A159-L173 HydrophobicContact CB-CB 4.06Å; A159-L173 HydrophobicContact CB-CD1 4.04Å; A159-L173 HydrophobicContact CB-CG 4.45Å; A159-L173 PolarHBondContact N-O 2.93Å; A159-L173 VanDerWaalsContact N-O 3.1Å; A159-L173 WeakPolarHBondContact O-CB 3.33Å; A159-L173 PolarHBondContact O-N 2.81Å; L173-I192 HydrophobicContact CD1-CD1 4.12Å; L173-I192 HydrophobicContact CD1-CG2 4.38Å; L173-W204 HydrophobicContact CB-CD2 3.83Å; L173-W204 HydrophobicContact CB-CE3 3.74Å; L173-W204 HydrophobicContact CB-CG 4.46Å; L173-W204 HydrophobicContact CB-CH2 4.14Å; L173-W204 HydrophobicContact CB-CZ2 4.2Å; L173-W204 HydrophobicContact CB-CZ3 3.9Å; L173-W204 HydrophobicContact CD1-CB 4.06Å; L173-W204 HydrophobicContact CD1-CD2 4.07Å; L173-W204 HydrophobicContact CD1-CG 3.8Å; L173-W204 HydrophobicContact CD2-CB 4.27Å; L173-W204 HydrophobicContact CD2-CD2 4.25Å; L173-W204 HydrophobicContact CD2-CE3 3.98Å; L173-W204 HydrophobicContact CD2-CG 4.39Å; L173-W204 HydrophobicContact CG-CD2 4.26Å; L173-W204 HydrophobicContact CG-CE3 4.29Å; L173-W204 HydrophobicContact CG-CG 4.44Å; L173-G209 WeakPolarHBondContact CD2-O 3.33Å
174Q97.8Very high98.2Very high136 Ų13653.4 Ų53.464%0.63629%0.287SS*.EExtended strand (participates in β ladder)trans-109.7135-176.8-59.7-172.2-35.800110.3T158 I172 W204T158-Q174 HydrophobicContact CG2-CG 4.03Å; I172-Q174 HydrophobicContact CG2-CG 3.79Å; I172-Q174 PolarHBondContact O-N 2.7Å; Q174-W204 WeakPolarHBondContact O-CH2 3.46Å
175G97.4Very high98.1Very high37 Ų3753.1 Ų53.138%0.38128%0.283SS..  trans163.3-23.3177.700000114K202G175-K202 VanDerWaalsContact C-CE 3.45Å; G175-K202 VanDerWaalsContact O-CE 3.3Å; G175-K202 WeakPolarHBondContact O-CE 3.48Å
176H98.6Very high98Very high15 Ų1546.5 Ų46.57%0.06925%0.252CS..  trans-71149.6171.4-77.5-66.1000111.6V180 T194 S196 D198 L200H176-V180 HydrophobicContact CB-CG2 4.37Å; H176-T194 PolarHBondContact CD2-OG1 3.12Å; H176-T194 PolarHBondContact NE2-OG1 3.12Å; H176-S196 WeakPolarHBondContact CE1-CB 3.35Å; H176-S196 WeakPolarHBondContact ND1-CB 3.32Å; H176-S196 PolarHBondContact ND1-OG 3.25Å; H176-D198 WeakPolarHBondContact CA-OD2 3.29Å; H176-D198 VanDerWaalsContact CB-OD2 3.25Å; H176-D198 WeakPolarHBondContact CB-OD2 3.41Å; H176-D198 IonicContact CE1-OD1 2.73Å; H176-D198 IonicContact CG-OD2 3.72Å; H176-D198 IonicContact ND1-OD1 2.99Å; H176-D198 PolarHBondContact ND1-OD1 3.14Å; H176-D198 VanDerWaalsContact ND1-OD1 3.09Å; H176-D198 IonicContact ND1-OD2 3.09Å; H176-D198 PolarHBondContact ND1-OD2 2.96Å; H176-L200 PolarHBondContact CE1-O 3.18Å
177T98.5Very high97.6Very high100 Ų10043.9 Ų43.961%0.61324%0.236SC*.SBendtrans-103.6-8.8-179.563.10000113.1K157 D198K157-T177 WeakPolarHBondContact CD-O 3.29Å; K157-T177 WeakPolarHBondContact CE-O 3.35Å; K157-T177 PolarHBondContact NZ-O 3.29Å; T177-D198 PolarHBondContact N-OD2 3.16Å; T177-D198 VanDerWaalsContact OG1-CB 3.22Å; T177-D198 WeakPolarHBondContact OG1-CB 3.17Å
178A98.6Very high97.2Very high16 Ų1646 Ų4613%0.13225%0.246CC..SBendtrans-137.3-176.4174.700000110.7K157 S196 M197 D198K157-A178 VanDerWaalsContact CA-O 3.29Å; K157-A178 WeakPolarHBondContact CA-O 3.48Å; K157-A178 VanDerWaalsContact CB-O 3.3Å; K157-A178 WeakPolarHBondContact CB-O 3.16Å; K157-A178 WeakPolarHBondContact CG-O 3.23Å; A178-S196 PolarHBondContact O-OG 3.17Å; A178-M197 HydrophobicContact CB-CB 3.88Å; A178-D198 HydrophobicContact CB-CB 3.77Å
179E98.7Very high97Very high59 Ų5940.5 Ų40.528%0.27622%0.222SC..  trans-61.1134.4-173.8-65.978-174.400112.6F155 S196 M197F155-E179 HydrophobicContact CB-CB 4.22Å; F155-E179 HydrophobicContact CB-CG 3.6Å; F155-E179 HydrophobicContact CD1-CB 3.67Å; F155-E179 HydrophobicContact CD1-CG 3.87Å; F155-E179 HydrophobicContact CD2-CG 4.48Å; F155-E179 HydrophobicContact CE1-CB 4.32Å; F155-E179 HydrophobicContact CG-CB 4.1Å; F155-E179 HydrophobicContact CG-CG 3.74Å; E179-S196 CarbonylContact O-C 3.59Å; E179-S196 VanDerWaalsContact O-CA 3.23Å; E179-S196 WeakPolarHBondContact O-CA 3.32Å; E179-S196 WeakPolarHBondContact O-CB 3.43Å; E179-S196 PolarHBondContact O-OG 3.27Å; E179-S196 VanDerWaalsContact O-OG 3.1Å; E179-M197 HydrophobicContact CB-CE 4.26Å; E179-M197 HydrophobicContact CB-CG 4.16Å; E179-M197 HydrophobicContact CB-SD 3.91Å; E179-M197 HydrophobicContact CG-SD 4.26Å; E179-M197 PolarHBondContact O-N 3.22Å
180V98.8Very high96.7Very high0 Ų041.9 Ų41.90%023%0.226CC..EExtended strand (participates in β ladder)trans-84.4117.7173.5-179.30000109.3S154 H176 T194S154-V180 PolarHBondContact O-N 3.45Å; S154-V180 VanDerWaalsContact O-N 3.07Å; H176-V180 HydrophobicContact CB-CG2 4.37Å; V180-T194 HydrophobicContact CG1-CG2 4.19Å
181V98.4Very high96.7Very high17 Ų1738.7 Ų38.710%0.10321%0.211CC..EExtended strand (participates in β ladder)trans-109.7-19.8-171.1-64.90000114.1Y138 F155 G195 M197 V222Y138-V181 HydrophobicContact CD1-CB 4.33Å; Y138-V181 WeakPolarHBondContact CD1-O 3.48Å; Y138-V181 HydrophobicContact CE1-CB 4.29Å; Y138-V181 WeakPolarHBondContact CE1-O 3.5Å; F155-V181 HydrophobicContact CE1-CG1 4.3Å; V181-G195 PolarHBondContact N-O 3.39Å; V181-M197 HydrophobicContact CG1-CE 3.49Å; V181-M197 VanDerWaalsContact CG1-CE 3.49Å; V181-M197 HydrophobicContact CG1-CG 3.75Å; V181-M197 HydrophobicContact CG1-SD 4.41Å; V181-V222 WeakPolarHBondContact CG2-O 3.09Å
182C98.1Very high96.6Very high15 Ų1534.7 Ų34.710%0.10120%0.196CC..EExtended strand (participates in β ladder)trans-143.5149.9173.258.20000111.2T194 G195 V222 L225C182-T194 WeakPolarHBondContact O-CA 3.18Å; C182-G195 PolarHBondContact N-O 3.21Å; C182-G195 PolarHBondContact O-N 3.02Å; C182-G195 VanDerWaalsContact SG-CA 3.55Å; C182-V222 PolarHBondContact SG-O 3.35Å; C182-L225 HydrophobicContact CB-CD1 4.45Å; C182-L225 VanDerWaalsContact SG-CG 3.55Å
183I98.5Very high96.6Very high18 Ų1831.1 Ų31.19%0.09218%0.177CC..EExtended strand (participates in β ladder)trans-148.1143.1-177.8-163.7162.5000110.4A139 A141 A151 A159 I192 A193 T194A139-I183 HydrophobicContact CB-CB 4.16Å; A139-I183 HydrophobicContact CB-CG2 3.69Å; A141-I183 HydrophobicContact CB-CG2 4.21Å; A151-I183 HydrophobicContact CB-CD1 3.52Å; A151-I183 HydrophobicContact CB-CG1 4.07Å; A159-I183 HydrophobicContact CB-CD1 3.76Å; I183-I192 HydrophobicContact CD1-CG2 4.03Å; I183-I192 HydrophobicContact CG1-CG2 3.75Å; I183-A193 CarbonylContact C-O 3.55Å; I183-A193 VanDerWaalsContact CA-O 3.31Å; I183-A193 WeakPolarHBondContact CA-O 3.34Å; I183-A193 WeakPolarHBondContact CG1-O 3.31Å; I183-T194 HydrophobicContact CD1-CG2 3.84Å; I183-T194 HydrophobicContact CG1-CG2 3.89Å
184Q97.5Very high96.6Very high42 Ų4230.9 Ų30.920%0.19618%0.176CC..EExtended strand (participates in β ladder)trans-152.5142.6177.1-154.2-167.328.600112I192 A193Q184-I192 CarbonylContact O-C 3.56Å; Q184-I192 WeakPolarHBondContact O-CA 3.48Å; Q184-A193 PolarHBondContact N-O 3.44Å; Q184-A193 PolarHBondContact O-N 2.93Å
185F97.1Very high96.7Very high11 Ų1124.4 Ų24.45%0.04815%0.146CC..EExtended strand (participates in β ladder)trans-81.6148.9162.7-71.3-91.2000110.7A141 N143 K149 A151 L161 L191 I192 V206A141-F185 HydrophobicContact CB-CD2 4.39Å; N143-F185 HydrophobicContact CB-CB 4.14Å; N143-F185 HydrophobicContact CB-CD1 3.65Å; N143-F185 HydrophobicContact CB-CD2 3.65Å; N143-F185 HydrophobicContact CB-CE1 3.84Å; N143-F185 HydrophobicContact CB-CE2 3.84Å; N143-F185 HydrophobicContact CB-CG 3.54Å; N143-F185 HydrophobicContact CB-CZ 3.92Å; K149-F185 HydrophobicContact CB-CE1 4.37Å; K149-F185 HydrophobicContact CB-CZ 4.04Å; A151-F185 HydrophobicContact CB-CD2 4.32Å; A151-F185 HydrophobicContact CB-CE2 3.4Å; A151-F185 VanDerWaalsContact CB-CE2 3.4Å; A151-F185 HydrophobicContact CB-CZ 3.62Å; L161-F185 HydrophobicContact CD1-CE1 3.86Å; L161-F185 HydrophobicContact CD1-CZ 3.61Å; F185-L191 WeakPolarHBondContact CA-O 3.47Å; F185-I192 HydrophobicContact CD1-CD1 4.18Å; F185-I192 HydrophobicContact CD1-CG1 3.51Å; F185-I192 HydrophobicContact CE1-CD1 3.54Å; F185-I192 HydrophobicContact CE1-CG1 3.42Å; F185-I192 VanDerWaalsContact CE1-CG1 3.42Å; F185-I192 HydrophobicContact CG-CG1 4.16Å; F185-I192 HydrophobicContact CZ-CD1 3.85Å; F185-I192 HydrophobicContact CZ-CG1 3.99Å; F185-V206 HydrophobicContact CD1-CG2 4.1Å; F185-V206 HydrophobicContact CE1-CG2 4.01Å
186N94.3Very high96.7Very high5 Ų522.7 Ų22.73%0.02713%0.128CC..  trans-74.2163.2165.181.1-23.5000111.2T188 S189 N190 L191 F227N186-T188 PolarHBondContact ND2-OG1 3.01Å; N186-T188 VanDerWaalsContact ND2-OG1 3.17Å; N186-T188 PolarHBondContact O-N 2.89Å; N186-T188 VanDerWaalsContact O-N 3.14Å; N186-S189 WeakPolarHBondContact O-CA 3.39Å; N186-S189 PolarHBondContact O-N 3.2Å; N186-S189 WeakPolarHBondContact OD1-CA 3.46Å; N186-S189 PolarHBondContact OD1-N 3.24Å; N186-N190 PolarHBondContact ND2-OD1 3.42Å; N186-N190 PolarHBondContact OD1-N 3.33Å; N186-N190 PolarHBondContact OD1-OD1 3.44Å; N186-N190 VanDerWaalsContact OD1-OD1 3.14Å; N186-L191 HydrophobicContact CB-CB 4.11Å; N186-L191 PolarHBondContact N-O 2.76Å; N186-L191 PolarHBondContact OD1-N 3.02Å; N186-L191 PolarHBondContact OD1-O 3.2Å; N186-F227 VanDerWaalsContact CA-CD2 3.47Å; N186-F227 HydrophobicContact CB-CB 4.31Å; N186-F227 HydrophobicContact CB-CD1 3.78Å; N186-F227 HydrophobicContact CB-CD2 3.67Å; N186-F227 HydrophobicContact CB-CE1 3.9Å; N186-F227 HydrophobicContact CB-CE2 3.78Å; N186-F227 HydrophobicContact CB-CG 3.65Å; N186-F227 HydrophobicContact CB-CZ 3.89Å
187P89.6Confident96.7Very high11 Ų1125.3 Ų25.37%0.07114%0.141CC..THydrogen-bonded Turntrans-61.7-28.1-171.6-23.933.5000114.7S189 S228P187-S189 VanDerWaalsContact C-N 3.32Å; P187-S228 WeakPolarHBondContact CG-O 3.44Å
188T89Confident96.7Very high62 Ų6221.5 Ų21.538%0.3812%0.117SC..THydrogen-bonded Turntrans-87.1-1.6176.943.20000113.2N186 N190 N255N186-T188 PolarHBondContact ND2-OG1 3.01Å; N186-T188 VanDerWaalsContact ND2-OG1 3.17Å; N186-T188 PolarHBondContact O-N 2.89Å; N186-T188 VanDerWaalsContact O-N 3.14Å; T188-N190 PolarHBondContact O-N 3.35Å; T188-N190 PolarHBondContact OG1-OD1 3.45Å; T188-N255 HydrophobicContact CG2-CB 4.13Å
189S93.2Very high96.7Very high11 Ų1122.6 Ų22.68%0.07712%0.122CC..SBendtrans55.925.7179.8-177.30000114.8N143 F146 N186 P187N143-S189 WeakPolarHBondContact CB-OG 3.41Å; N143-S189 PolarHBondContact ND2-OG 2.85Å; F146-S189 VanDerWaalsContact CD2-CB 3.49Å; N186-S189 WeakPolarHBondContact O-CA 3.39Å; N186-S189 PolarHBondContact O-N 3.2Å; N186-S189 WeakPolarHBondContact OD1-CA 3.46Å; N186-S189 PolarHBondContact OD1-N 3.24Å; P187-S189 VanDerWaalsContact C-N 3.32Å
190N93.6Very high96.7Very high77 Ų7721.4 Ų21.441%0.41212%0.117SC..SBendtrans-97.3-15172.767.8-49000112.4N186 T188 V206N186-N190 PolarHBondContact ND2-OD1 3.42Å; N186-N190 PolarHBondContact OD1-N 3.33Å; N186-N190 PolarHBondContact OD1-OD1 3.44Å; N186-N190 VanDerWaalsContact OD1-OD1 3.14Å; T188-N190 PolarHBondContact O-N 3.35Å; T188-N190 PolarHBondContact OG1-OD1 3.45Å; N190-V206 VanDerWaalsContact C-CG2 3.45Å; N190-V206 WeakPolarHBondContact O-CB 3.32Å; N190-V206 WeakPolarHBondContact O-CG2 3.37Å; N190-V206 PolarHBondContact O-N 3.01Å
191L96.6Very high96.7Very high16 Ų1621.4 Ų21.48%0.08412%0.118CC..EExtended strand (participates in β ladder)trans-125.1148.6177.2-58.4176.9000112F185 N186 W204 L212 F227 V273F185-L191 WeakPolarHBondContact CA-O 3.47Å; N186-L191 HydrophobicContact CB-CB 4.11Å; N186-L191 PolarHBondContact N-O 2.76Å; N186-L191 PolarHBondContact OD1-N 3.02Å; N186-L191 PolarHBondContact OD1-O 3.2Å; L191-W204 CarbonylContact C-O 3.44Å; L191-W204 VanDerWaalsContact CA-O 3.28Å; L191-W204 WeakPolarHBondContact CA-O 3.46Å; L191-L212 HydrophobicContact CD2-CD1 3.29Å; L191-F227 HydrophobicContact CB-CZ 4.33Å; L191-V273 HydrophobicContact CD1-CG1 3.37Å
192I98.1Very high96.7Very high1 Ų121.2 Ų21.21%0.00512%0.116CC..EExtended strand (participates in β ladder)trans-114.1140.4162.4-69.4161.9000108.5A151 L161 L173 I183 Q184 F185 T194 L203 W204 V206A151-I192 HydrophobicContact CB-CD1 4.11Å; L161-I192 HydrophobicContact CB-CD1 4.42Å; L161-I192 HydrophobicContact CD1-CD1 3.91Å; L173-I192 HydrophobicContact CD1-CD1 4.12Å; L173-I192 HydrophobicContact CD1-CG2 4.38Å; I183-I192 HydrophobicContact CD1-CG2 4.03Å; I183-I192 HydrophobicContact CG1-CG2 3.75Å; Q184-I192 CarbonylContact O-C 3.56Å; Q184-I192 WeakPolarHBondContact O-CA 3.48Å; F185-I192 HydrophobicContact CD1-CD1 4.18Å; F185-I192 HydrophobicContact CD1-CG1 3.51Å; F185-I192 HydrophobicContact CE1-CD1 3.54Å; F185-I192 HydrophobicContact CE1-CG1 3.42Å; F185-I192 VanDerWaalsContact CE1-CG1 3.42Å; F185-I192 HydrophobicContact CG-CG1 4.16Å; F185-I192 HydrophobicContact CZ-CD1 3.85Å; F185-I192 HydrophobicContact CZ-CG1 3.99Å; I192-T194 HydrophobicContact CG2-CG2 4.17Å; I192-L203 CarbonylContact O-C 3.57Å; I192-L203 WeakPolarHBondContact O-CA 3.45Å; I192-W204 HydrophobicContact CB-CB 4.31Å; I192-W204 PolarHBondContact N-O 3.11Å; I192-W204 PolarHBondContact O-N 2.64Å; I192-V206 HydrophobicContact CD1-CG2 4.01Å; I192-V206 HydrophobicContact CG1-CG2 3.79Å
193A98.4Very high96.7Very high0 Ų020.6 Ų20.60%011%0.111CC..EExtended strand (participates in β ladder)trans-108.5138.4163.800000110.2I183 Q184 K202 L203 L225 F227 M259I183-A193 CarbonylContact C-O 3.55Å; I183-A193 VanDerWaalsContact CA-O 3.31Å; I183-A193 WeakPolarHBondContact CA-O 3.34Å; I183-A193 WeakPolarHBondContact CG1-O 3.31Å; Q184-A193 PolarHBondContact N-O 3.44Å; Q184-A193 PolarHBondContact O-N 2.93Å; A193-K202 CarbonylContact C-O 3.59Å; A193-K202 VanDerWaalsContact CA-O 3.27Å; A193-K202 WeakPolarHBondContact CA-O 3.16Å; A193-L203 HydrophobicContact CB-CD2 3.92Å; A193-L225 HydrophobicContact CB-CD1 3.94Å; A193-L225 HydrophobicContact CB-CD2 4.38Å; A193-F227 HydrophobicContact CB-CE2 3.51Å; A193-F227 HydrophobicContact CB-CZ 3.66Å; A193-M259 HydrophobicContact CB-CE 4.26Å; A193-M259 HydrophobicContact CB-SD 3.33Å; A193-M259 WeakPolarHBondContact CB-SD 3.42Å
194T98.8Very high96.7Very high0 Ų020 Ų200%011%0.108CC..EExtended strand (participates in β ladder)trans-123.7139.1171.254.70000109.7A159 H176 V180 C182 I183 I192 A201 K202 W204 L225A159-T194 HydrophobicContact CB-CG2 3.65Å; H176-T194 PolarHBondContact CD2-OG1 3.12Å; H176-T194 PolarHBondContact NE2-OG1 3.12Å; V180-T194 HydrophobicContact CG1-CG2 4.19Å; C182-T194 WeakPolarHBondContact O-CA 3.18Å; I183-T194 HydrophobicContact CD1-CG2 3.84Å; I183-T194 HydrophobicContact CG1-CG2 3.89Å; I192-T194 HydrophobicContact CG2-CG2 4.17Å; T194-A201 CarbonylContact O-C 3.57Å; T194-A201 WeakPolarHBondContact O-CA 3.49Å; T194-K202 PolarHBondContact N-O 2.92Å; T194-K202 PolarHBondContact O-N 3.33Å; T194-W204 PolarHBondContact OG1-NE1 3.19Å; T194-L225 VanDerWaalsContact C-CD1 3.44Å
195G98.7Very high96.7Very high0 Ų019.4 Ų19.40%011%0.106CC..EExtended strand (participates in β ladder)trans-120.2141.4174.800000109V181 C182 V222 L225V181-G195 PolarHBondContact N-O 3.39Å; C182-G195 PolarHBondContact N-O 3.21Å; C182-G195 PolarHBondContact O-N 3.02Å; C182-G195 VanDerWaalsContact SG-CA 3.55Å; G195-V222 CarbonylContact C-O 3.57Å; G195-L225 VanDerWaalsContact N-CD1 3.27Å
196S98.8Very high96.7Very high0 Ų019.4 Ų19.40%011%0.107CC..EExtended strand (participates in β ladder)trans-137.6160.6-165.2170.20000112H176 A178 E179 D198 T199 L200 V222H176-S196 WeakPolarHBondContact CE1-CB 3.35Å; H176-S196 WeakPolarHBondContact ND1-CB 3.32Å; H176-S196 PolarHBondContact ND1-OG 3.25Å; A178-S196 PolarHBondContact O-OG 3.17Å; E179-S196 CarbonylContact O-C 3.59Å; E179-S196 VanDerWaalsContact O-CA 3.23Å; E179-S196 WeakPolarHBondContact O-CA 3.32Å; E179-S196 WeakPolarHBondContact O-CB 3.43Å; E179-S196 PolarHBondContact O-OG 3.27Å; E179-S196 VanDerWaalsContact O-OG 3.1Å; S196-D198 WeakPolarHBondContact CB-OD1 3.43Å; S196-D198 PolarHBondContact O-N 2.86Å; S196-D198 PolarHBondContact OG-N 2.59Å; S196-D198 VanDerWaalsContact OG-N 3.17Å; S196-D198 PolarHBondContact OG-OD1 3.31Å; S196-D198 VanDerWaalsContact OG-OD1 3.06Å; S196-D198 PolarHBondContact OG-OD2 3.36Å; S196-T199 PolarHBondContact O-N 2.94Å; S196-L200 PolarHBondContact N-O 2.92Å; S196-V222 PolarHBondContact O-N 3.04Å
197M98.6Very high96.9Very high71 Ų7126.8 Ų26.835%0.3514%0.141SC..THydrogen-bonded Turntrans-65.7-11.8170.9-64.1-173.3-175.500113.1A178 E179 V181 T199 E221A178-M197 HydrophobicContact CB-CB 3.88Å; E179-M197 HydrophobicContact CB-CE 4.26Å; E179-M197 HydrophobicContact CB-CG 4.16Å; E179-M197 HydrophobicContact CB-SD 3.91Å; E179-M197 HydrophobicContact CG-SD 4.26Å; E179-M197 PolarHBondContact O-N 3.22Å; V181-M197 HydrophobicContact CG1-CE 3.49Å; V181-M197 VanDerWaalsContact CG1-CE 3.49Å; V181-M197 HydrophobicContact CG1-CG 3.75Å; V181-M197 HydrophobicContact CG1-SD 4.41Å; M197-T199 PolarHBondContact O-N 3.34Å; M197-E221 HydrophobicContact CB-CB 4.31Å; M197-E221 HydrophobicContact CG-CB 4.27Å
198D98.5Very high97.3Very high19 Ų1930 Ų3010%0.10216%0.16CC..THydrogen-bonded Turntrans-80.915.3176.366.912.9000114.3H176 T177 A178 S196 L200H176-D198 WeakPolarHBondContact CA-OD2 3.29Å; H176-D198 VanDerWaalsContact CB-OD2 3.25Å; H176-D198 WeakPolarHBondContact CB-OD2 3.41Å; H176-D198 IonicContact CE1-OD1 2.73Å; H176-D198 IonicContact CG-OD2 3.72Å; H176-D198 IonicContact ND1-OD1 2.99Å; H176-D198 PolarHBondContact ND1-OD1 3.14Å; H176-D198 VanDerWaalsContact ND1-OD1 3.09Å; H176-D198 IonicContact ND1-OD2 3.09Å; H176-D198 PolarHBondContact ND1-OD2 2.96Å; T177-D198 PolarHBondContact N-OD2 3.16Å; T177-D198 VanDerWaalsContact OG1-CB 3.22Å; T177-D198 WeakPolarHBondContact OG1-CB 3.17Å; A178-D198 HydrophobicContact CB-CB 3.77Å; S196-D198 WeakPolarHBondContact CB-OD1 3.43Å; S196-D198 PolarHBondContact O-N 2.86Å; S196-D198 PolarHBondContact OG-N 2.59Å; S196-D198 VanDerWaalsContact OG-N 3.17Å; S196-D198 PolarHBondContact OG-OD1 3.31Å; S196-D198 VanDerWaalsContact OG-OD1 3.06Å; S196-D198 PolarHBondContact OG-OD2 3.36Å; D198-L200 PolarHBondContact O-N 3.36Å; D198-L200 WeakPolarHBondContact OD1-CB 3.27Å; D198-L200 PolarHBondContact OD1-N 2.82Å; D198-L200 VanDerWaalsContact OD1-N 3.09Å
199T98.5Very high97.7Very high39 Ų3927.7 Ų27.724%0.23915%0.149CC..SBendtrans67.86.2179.489.20000115.5S196 M197 H218 A220S196-T199 PolarHBondContact O-N 2.94Å; M197-T199 PolarHBondContact O-N 3.34Å; T199-H218 WeakPolarHBondContact CB-O 3.22Å; T199-H218 PolarHBondContact OG1-O 3.48Å; T199-A220 VanDerWaalsContact CA-O 3.26Å; T199-A220 WeakPolarHBondContact CA-O 3.29Å; T199-A220 VanDerWaalsContact CB-O 3.26Å; T199-A220 WeakPolarHBondContact CB-O 3.47Å
200L98.4Very high97.9Very high34 Ų3429.7 Ų29.718%0.17816%0.163CC..  trans-106.6148.6179.2-56.9176.9000111.5H176 S196 D198 N216H176-L200 PolarHBondContact CE1-O 3.18Å; S196-L200 PolarHBondContact N-O 2.92Å; D198-L200 PolarHBondContact O-N 3.36Å; D198-L200 WeakPolarHBondContact OD1-CB 3.27Å; D198-L200 PolarHBondContact OD1-N 2.82Å; D198-L200 VanDerWaalsContact OD1-N 3.09Å; L200-N216 HydrophobicContact CD2-CB 3.74Å
201A98.6Very high98.1Very high1 Ų129.5 Ų29.51%0.00816%0.16CC..EExtended strand (participates in β ladder)trans-103.9143.6152.100000109.4T194 L215 V222 L225 M259 T261T194-A201 CarbonylContact O-C 3.57Å; T194-A201 WeakPolarHBondContact O-CA 3.49Å; A201-L215 HydrophobicContact CB-CB 4.23Å; A201-L215 HydrophobicContact CB-CD1 4.22Å; A201-L215 PolarHBondContact N-O 3.22Å; A201-L215 WeakPolarHBondContact O-CB 3.45Å; A201-L215 PolarHBondContact O-N 3.3Å; A201-V222 HydrophobicContact CB-CG1 4.38Å; A201-L225 HydrophobicContact CB-CD2 4.06Å; A201-M259 HydrophobicContact CB-CE 4.07Å; A201-T261 HydrophobicContact CB-CG2 3.7Å
202K98.5Very high98.1Very high13 Ų1333.3 Ų33.36%0.05718%0.18CC..EExtended strand (participates in β ladder)trans-122.5142.9175.8-73.1175.7179.9-82.70110.9G175 A193 T194 W204 E211 A213 S214G175-K202 VanDerWaalsContact C-CE 3.45Å; G175-K202 VanDerWaalsContact O-CE 3.3Å; G175-K202 WeakPolarHBondContact O-CE 3.48Å; A193-K202 CarbonylContact C-O 3.59Å; A193-K202 VanDerWaalsContact CA-O 3.27Å; A193-K202 WeakPolarHBondContact CA-O 3.16Å; T194-K202 PolarHBondContact N-O 2.92Å; T194-K202 PolarHBondContact O-N 3.33Å; K202-W204 HydrophobicContact CB-CZ2 3.68Å; K202-W204 HydrophobicContact CD-CH2 3.92Å; K202-W204 HydrophobicContact CD-CZ2 3.54Å; K202-W204 HydrophobicContact CG-CZ2 4.26Å; K202-W204 PolarHBondContact O-NE1 3.32Å; K202-E211 IonicContact NZ-OE1 3.59Å; K202-E211 PolarHBondContact NZ-OE1 3.1Å; K202-E211 IonicContact NZ-OE2 3.72Å; K202-E211 PolarHBondContact NZ-OE2 3Å; K202-A213 WeakPolarHBondContact CA-O 3.3Å; K202-S214 PolarHBondContact NZ-OG 3.09Å
203L98.2Very high98Very high2 Ų234.3 Ų34.31%0.0119%0.188CC..EExtended strand (participates in β ladder)trans-104.4133.5173.6-64.1178.9000109.4I192 A193 L212 A213 L215 F227 M259 V273I192-L203 CarbonylContact O-C 3.57Å; I192-L203 WeakPolarHBondContact O-CA 3.45Å; A193-L203 HydrophobicContact CB-CD2 3.92Å; L203-L212 HydrophobicContact CB-CB 4.45Å; L203-L212 PolarHBondContact O-N 2.62Å; L203-A213 HydrophobicContact CB-CB 4.26Å; L203-A213 HydrophobicContact CD1-CB 4.18Å; L203-A213 HydrophobicContact CG-CB 4.48Å; L203-A213 PolarHBondContact N-O 2.93Å; L203-A213 PolarHBondContact O-N 3.21Å; L203-L215 HydrophobicContact CD1-CD1 4.47Å; L203-L215 HydrophobicContact CD1-CD2 4.42Å; L203-L215 HydrophobicContact CG-CD1 4.33Å; L203-F227 HydrophobicContact CD2-CE1 4.06Å; L203-F227 HydrophobicContact CD2-CZ 3.72Å; L203-M259 HydrophobicContact CD2-CE 4.04Å; L203-M259 HydrophobicContact CD2-SD 3.65Å; L203-V273 HydrophobicContact CD1-CB 4.48Å; L203-V273 HydrophobicContact CD1-CG1 3.97Å
204W98.4Very high97.9Very high4 Ų436.8 Ų36.82%0.01521%0.206CC..EExtended strand (participates in β ladder)trans-127140.6-176.5-45.684.2000110.1L173 Q174 L191 I192 T194 K202 S210 E211L173-W204 HydrophobicContact CB-CD2 3.83Å; L173-W204 HydrophobicContact CB-CE3 3.74Å; L173-W204 HydrophobicContact CB-CG 4.46Å; L173-W204 HydrophobicContact CB-CH2 4.14Å; L173-W204 HydrophobicContact CB-CZ2 4.2Å; L173-W204 HydrophobicContact CB-CZ3 3.9Å; L173-W204 HydrophobicContact CD1-CB 4.06Å; L173-W204 HydrophobicContact CD1-CD2 4.07Å; L173-W204 HydrophobicContact CD1-CG 3.8Å; L173-W204 HydrophobicContact CD2-CB 4.27Å; L173-W204 HydrophobicContact CD2-CD2 4.25Å; L173-W204 HydrophobicContact CD2-CE3 3.98Å; L173-W204 HydrophobicContact CD2-CG 4.39Å; L173-W204 HydrophobicContact CG-CD2 4.26Å; L173-W204 HydrophobicContact CG-CE3 4.29Å; L173-W204 HydrophobicContact CG-CG 4.44Å; Q174-W204 WeakPolarHBondContact O-CH2 3.46Å; L191-W204 CarbonylContact C-O 3.44Å; L191-W204 VanDerWaalsContact CA-O 3.28Å; L191-W204 WeakPolarHBondContact CA-O 3.46Å; I192-W204 HydrophobicContact CB-CB 4.31Å; I192-W204 PolarHBondContact N-O 3.11Å; I192-W204 PolarHBondContact O-N 2.64Å; T194-W204 PolarHBondContact OG1-NE1 3.19Å; K202-W204 HydrophobicContact CB-CZ2 3.68Å; K202-W204 HydrophobicContact CD-CH2 3.92Å; K202-W204 HydrophobicContact CD-CZ2 3.54Å; K202-W204 HydrophobicContact CG-CZ2 4.26Å; K202-W204 PolarHBondContact O-NE1 3.32Å; W204-S210 WeakPolarHBondContact CA-O 3.34Å; W204-E211 HydrophobicContact CE3-CB 3.85Å; W204-E211 HydrophobicContact CE3-CG 4.41Å; W204-E211 HydrophobicContact CH2-CB 4.4Å; W204-E211 HydrophobicContact CZ3-CB 3.72Å; W204-E211 HydrophobicContact CZ3-CG 4.27Å
205D97.6Very high97.9Very high31 Ų3137 Ų3717%0.16621%0.206CC..EExtended strand (participates in β ladder)trans-80.9126.4172.6-178-99.5000110.4E207 T208 G209 S210 L212D205-E207 VanDerWaalsContact C-N 3.31Å; D205-E207 PolarHBondContact O-N 2.88Å; D205-E207 PolarHBondContact OD1-N 3.05Å; D205-E207 VanDerWaalsContact OD1-N 3.17Å; D205-T208 WeakPolarHBondContact CB-OG1 3.05Å; D205-T208 WeakPolarHBondContact OD1-CB 3.18Å; D205-T208 WeakPolarHBondContact OD1-CG2 3.48Å; D205-T208 PolarHBondContact OD1-N 2.81Å; D205-T208 PolarHBondContact OD1-OG1 3.3Å; D205-G209 VanDerWaalsContact O-CA 3.25Å; D205-G209 WeakPolarHBondContact O-CA 3.38Å; D205-G209 PolarHBondContact O-N 2.89Å; D205-S210 PolarHBondContact N-O 2.87Å; D205-L212 HydrophobicContact CB-CD1 3.94Å; D205-L212 HydrophobicContact CB-CD2 3.96Å; D205-L212 HydrophobicContact CB-CG 3.9Å
206V97.6Very high97.7Very high10 Ų1042.5 Ų42.56%0.06124%0.236CC..THydrogen-bonded Turntrans-71.3-28-175.8171.50000112.2K149 L161 F185 N190 I192K149-V206 HydrophobicContact CD-CG1 3.71Å; L161-V206 HydrophobicContact CD2-CG1 3.89Å; L161-V206 WeakPolarHBondContact CD2-O 3.47Å; F185-V206 HydrophobicContact CD1-CG2 4.1Å; F185-V206 HydrophobicContact CE1-CG2 4.01Å; N190-V206 VanDerWaalsContact C-CG2 3.45Å; N190-V206 WeakPolarHBondContact O-CB 3.32Å; N190-V206 WeakPolarHBondContact O-CG2 3.37Å; N190-V206 PolarHBondContact O-N 3.01Å; I192-V206 HydrophobicContact CD1-CG2 4.01Å; I192-V206 HydrophobicContact CG1-CG2 3.79Å
207E97Very high97.5Very high161 Ų16143.6 Ų43.675%0.75225%0.247SC*.THydrogen-bonded Turntrans-82.4-34.7-176.3-175.1174179.300112.2Y171 D205Y171-E207 PolarHBondContact OH-O 3.24Å; D205-E207 VanDerWaalsContact C-N 3.31Å; D205-E207 PolarHBondContact O-N 2.88Å; D205-E207 PolarHBondContact OD1-N 3.05Å; D205-E207 VanDerWaalsContact OD1-N 3.17Å
208T97.8Very high97.5Very high77 Ų7740.5 Ų40.547%0.47223%0.232SC..THydrogen-bonded Turntrans-107.3-18.5-175.562.30000113.6D205 S210D205-T208 WeakPolarHBondContact CB-OG1 3.05Å; D205-T208 WeakPolarHBondContact OD1-CB 3.18Å; D205-T208 WeakPolarHBondContact OD1-CG2 3.48Å; D205-T208 PolarHBondContact OD1-N 2.81Å; D205-T208 PolarHBondContact OD1-OG1 3.3Å; T208-S210 PolarHBondContact O-N 2.76Å; T208-S210 PolarHBondContact OG1-N 3.36Å; T208-S210 PolarHBondContact OG1-OG 3.17Å
209G97.5Very high97.5Very high14 Ų1445.3 Ų45.314%0.14426%0.262CS..  trans70.57-172.700000114.1L173 D205L173-G209 WeakPolarHBondContact CD2-O 3.33Å; D205-G209 VanDerWaalsContact O-CA 3.25Å; D205-G209 WeakPolarHBondContact O-CA 3.38Å; D205-G209 PolarHBondContact O-N 2.89Å
210S97.7Very high97.5Very high53 Ų5344.8 Ų44.837%0.37126%0.262SS..  trans-79.8147.1-178.167.60000112.2W204 D205 T208 L212W204-S210 WeakPolarHBondContact CA-O 3.34Å; D205-S210 PolarHBondContact N-O 2.87Å; T208-S210 PolarHBondContact O-N 2.76Å; T208-S210 PolarHBondContact OG1-N 3.36Å; T208-S210 PolarHBondContact OG1-OG 3.17Å; S210-L212 PolarHBondContact O-N 3.18Å
211E97.7Very high97.5Very high74 Ų7445.3 Ų45.335%0.34626%0.263SS..EExtended strand (participates in β ladder)trans-72.1124.1168.2-172.7-175.4140.100109.4K202 W204 S214K202-E211 IonicContact NZ-OE1 3.59Å; K202-E211 PolarHBondContact NZ-OE1 3.1Å; K202-E211 IonicContact NZ-OE2 3.72Å; K202-E211 PolarHBondContact NZ-OE2 3Å; W204-E211 HydrophobicContact CE3-CB 3.85Å; W204-E211 HydrophobicContact CE3-CG 4.41Å; W204-E211 HydrophobicContact CH2-CB 4.4Å; W204-E211 HydrophobicContact CZ3-CB 3.72Å; W204-E211 HydrophobicContact CZ3-CG 4.27Å; E211-S214 PolarHBondContact OE1-OG 3.35Å
212L96.4Very high97.5Very high96 Ų9645.3 Ų45.350%0.50326%0.263SS..EExtended strand (participates in β ladder)trans-93.4-36.4177.1-64.3-176.1000112.8L191 L203 D205 S210L191-L212 HydrophobicContact CD2-CD1 3.29Å; L203-L212 HydrophobicContact CB-CB 4.45Å; L203-L212 PolarHBondContact O-N 2.62Å; D205-L212 HydrophobicContact CB-CD1 3.94Å; D205-L212 HydrophobicContact CB-CD2 3.96Å; D205-L212 HydrophobicContact CB-CG 3.9Å; S210-L212 PolarHBondContact O-N 3.18Å
213A96.6Very high97.4Very high21 Ų2146.4 Ų46.417%0.17427%0.269CS..EExtended strand (participates in β ladder)trans-155.6147.5-179.300000112K202 L203 L215K202-A213 WeakPolarHBondContact CA-O 3.3Å; L203-A213 HydrophobicContact CB-CB 4.26Å; L203-A213 HydrophobicContact CD1-CB 4.18Å; L203-A213 HydrophobicContact CG-CB 4.48Å; L203-A213 PolarHBondContact N-O 2.93Å; L203-A213 PolarHBondContact O-N 3.21Å; A213-L215 HydrophobicContact CB-CD2 4.18Å
214S97.1Very high97.3Very high53 Ų5346.9 Ų46.937%0.37127%0.273SS..EExtended strand (participates in β ladder)trans-109.3115.8164.8-81.40000109.3K202 E211 N216K202-S214 PolarHBondContact NZ-OG 3.09Å; E211-S214 PolarHBondContact OE1-OG 3.35Å; S214-N216 PolarHBondContact O-N 3Å
215L97.4Very high97.2Very high3 Ų347.7 Ų47.72%0.01628%0.278CS..EExtended strand (participates in β ladder)trans-90.297.8-178.8-50.3-176.9000108.8A201 L203 A213 M259 W271 G276A201-L215 HydrophobicContact CB-CB 4.23Å; A201-L215 HydrophobicContact CB-CD1 4.22Å; A201-L215 PolarHBondContact N-O 3.22Å; A201-L215 WeakPolarHBondContact O-CB 3.45Å; A201-L215 PolarHBondContact O-N 3.3Å; L203-L215 HydrophobicContact CD1-CD1 4.47Å; L203-L215 HydrophobicContact CD1-CD2 4.42Å; L203-L215 HydrophobicContact CG-CD1 4.33Å; A213-L215 HydrophobicContact CB-CD2 4.18Å; L215-M259 HydrophobicContact CD1-CE 3.06Å; L215-M259 HydrophobicContact CG-CE 4.45Å; L215-W271 HydrophobicContact CB-CD2 3.94Å; L215-W271 HydrophobicContact CB-CE3 3.82Å; L215-W271 HydrophobicContact CB-CH2 4.09Å; L215-W271 HydrophobicContact CB-CZ2 4.19Å; L215-W271 HydrophobicContact CB-CZ3 3.89Å; L215-W271 HydrophobicContact CD1-CB 4.06Å; L215-W271 HydrophobicContact CD1-CD2 3.93Å; L215-W271 HydrophobicContact CD1-CE3 4.39Å; L215-W271 HydrophobicContact CD1-CG 3.76Å; L215-W271 HydrophobicContact CD2-CD2 4.42Å; L215-W271 HydrophobicContact CD2-CE3 4.08Å; L215-W271 HydrophobicContact CG-CD2 4.33Å; L215-W271 HydrophobicContact CG-CE3 4.32Å; L215-G276 WeakPolarHBondContact CD2-O 3.42Å
216N95.4Very high97.2Very high117 Ų11748 Ų4863%0.62628%0.279SS*.  trans-101135.4-178.8-173.63.9000110.6L200 S214 W271L200-N216 HydrophobicContact CD2-CB 3.74Å; S214-N216 PolarHBondContact O-N 3Å; N216-W271 WeakPolarHBondContact O-CH2 3.39Å
217G94Very high97Very high23 Ų2347.6 Ų47.624%0.23728%0.276CS..  trans161.6-17176.100000114.7R278G217-R278 PolarHBondContact O-NH1 2.86Å
218H98.2Very high96.8Very high6 Ų639.9 Ų39.93%0.02824%0.24CC..  trans-81.4150.5170.3-77.1-62.1000111.4T199 V222 T261 S263 D265 T267 C269T199-H218 WeakPolarHBondContact CB-O 3.22Å; T199-H218 PolarHBondContact OG1-O 3.48Å; H218-V222 HydrophobicContact CB-CG2 4.3Å; H218-T261 PolarHBondContact CD2-OG1 2.75Å; H218-T261 PolarHBondContact NE2-O 3.3Å; H218-T261 PolarHBondContact NE2-OG1 2.82Å; H218-S263 VanDerWaalsContact CE1-CB 3.45Å; H218-S263 WeakPolarHBondContact CE1-CB 3.48Å; H218-S263 WeakPolarHBondContact ND1-CB 3.25Å; H218-D265 WeakPolarHBondContact CA-OD2 3.27Å; H218-D265 WeakPolarHBondContact CB-OD2 3.08Å; H218-D265 IonicContact CE1-OD1 3.81Å; H218-D265 IonicContact CE1-OD2 3.99Å; H218-D265 IonicContact CG-OD2 3.46Å; H218-D265 IonicContact ND1-OD1 3.22Å; H218-D265 PolarHBondContact ND1-OD1 2.84Å; H218-D265 IonicContact ND1-OD2 2.82Å; H218-D265 PolarHBondContact ND1-OD2 3.32Å; H218-T267 PolarHBondContact CE1-O 3.14Å; H218-T267 PolarHBondContact CE1-OG1 2.73Å; H218-T267 PolarHBondContact ND1-OG1 2.87Å; H218-C269 VanDerWaalsContact CE1-SG 3.52Å
219T98.2Very high96Very high120 Ų12038.7 Ų38.774%0.73623%0.229SC*.SBendtrans-1081.8179.460.50000113.8D265T219-D265 PolarHBondContact N-OD2 2.67Å; T219-D265 VanDerWaalsContact OG1-CB 3.23Å; T219-D265 WeakPolarHBondContact OG1-CB 3.44Å
220A98.5Very high94.5Very high27 Ų2738 Ų3822%0.22322%0.222CC..SBendtrans-144.5-179173.400000109.5T199 S263 F264 D265T199-A220 VanDerWaalsContact CA-O 3.26Å; T199-A220 WeakPolarHBondContact CA-O 3.29Å; T199-A220 VanDerWaalsContact CB-O 3.26Å; T199-A220 WeakPolarHBondContact CB-O 3.47Å; A220-S263 PolarHBondContact O-OG 2.96Å; A220-S263 VanDerWaalsContact O-OG 3.08Å; A220-F264 HydrophobicContact CB-CB 3.91Å; A220-D265 HydrophobicContact CB-CB 3.98Å
221E98.3Very high92.5Very high46 Ų4638.8 Ų38.822%0.21522%0.22CC..  trans-53.1144.2-176.554.5-180-131.400114.2M197 I223 S263 F264M197-E221 HydrophobicContact CB-CB 4.31Å; M197-E221 HydrophobicContact CG-CB 4.27Å; E221-I223 HydrophobicContact CB-CG2 4.34Å; E221-I223 HydrophobicContact CG-CG2 3.82Å; E221-I223 WeakPolarHBondContact OE1-CG2 3.45Å; E221-S263 WeakPolarHBondContact O-CA 3.27Å; E221-S263 VanDerWaalsContact O-CB 3.27Å; E221-S263 WeakPolarHBondContact O-CB 3.39Å; E221-S263 PolarHBondContact O-OG 2.97Å; E221-F264 HydrophobicContact CG-CB 3.71Å; E221-F264 HydrophobicContact CG-CD1 4.21Å; E221-F264 HydrophobicContact CG-CD2 3.7Å; E221-F264 HydrophobicContact CG-CE2 4.39Å; E221-F264 HydrophobicContact CG-CG 3.59Å; E221-F264 PolarHBondContact O-N 2.64Å; E221-F264 WeakPolarHBondContact OE1-CD2 3.28Å; E221-F264 WeakPolarHBondContact OE1-CE2 3.5Å; E221-F264 WeakPolarHBondContact OE1-CZ 3.13Å
222V98.6Very high89.9Confident0 Ų035.4 Ų35.40%020%0.204CC..EExtended strand (participates in β ladder)trans-97.4107.7175.9-179.70000109.2V181 C182 G195 S196 A201 H218 L225 T261V181-V222 WeakPolarHBondContact CG2-O 3.09Å; C182-V222 PolarHBondContact SG-O 3.35Å; G195-V222 CarbonylContact C-O 3.57Å; S196-V222 PolarHBondContact O-N 3.04Å; A201-V222 HydrophobicContact CB-CG1 4.38Å; H218-V222 HydrophobicContact CB-CG2 4.3Å; V222-L225 HydrophobicContact CG1-CD2 4.35Å; V222-T261 HydrophobicContact CG1-CG2 4.04Å
223I97.8Very high87.2Confident36 Ų3636.4 Ų36.419%0.18521%0.208CC..EExtended strand (participates in β ladder)trans-106-21.6-16963.191.2000113.5E221 G262 F264 V289 S290E221-I223 HydrophobicContact CB-CG2 4.34Å; E221-I223 HydrophobicContact CG-CG2 3.82Å; E221-I223 WeakPolarHBondContact OE1-CG2 3.45Å; I223-G262 PolarHBondContact N-O 3.02Å; I223-F264 HydrophobicContact CB-CD1 4.42Å; I223-F264 HydrophobicContact CB-CE1 4.23Å; I223-F264 HydrophobicContact CG1-CD1 3.88Å; I223-F264 HydrophobicContact CG1-CE1 3.87Å; I223-F264 HydrophobicContact CG2-CD1 3.72Å; I223-F264 HydrophobicContact CG2-CE1 3.66Å; I223-F264 HydrophobicContact CG2-CG 4.44Å; I223-F264 HydrophobicContact CG2-CZ 4.32Å; I223-V289 WeakPolarHBondContact CD1-O 3.44Å; I223-V289 WeakPolarHBondContact CG1-O 3.38Å; I223-S290 VanDerWaalsContact CD1-C 3.42Å; I223-S290 WeakPolarHBondContact CD1-O 3.09Å
224A96.2Very high84.3Confident12 Ų1238.8 Ų38.810%0.09922%0.221CC..EExtended strand (participates in β ladder)trans-122.3135.9178.700000110.5T261 G262 A292A224-T261 CarbonylContact O-C 3.54Å; A224-T261 VanDerWaalsContact O-CA 3.28Å; A224-T261 WeakPolarHBondContact O-CA 3.27Å; A224-G262 PolarHBondContact N-O 3.37Å; A224-G262 PolarHBondContact O-N 3.28Å; A224-A292 HydrophobicContact CB-CB 4.26Å
225L96.3Very high81.3Confident22 Ų2237.8 Ų37.812%0.11521%0.213CC..EExtended strand (participates in β ladder)trans-133.9133.1174.3-77.5176.1000110.5C182 A193 T194 G195 A201 V222 M259 L260 T261C182-L225 HydrophobicContact CB-CD1 4.45Å; C182-L225 VanDerWaalsContact SG-CG 3.55Å; A193-L225 HydrophobicContact CB-CD1 3.94Å; A193-L225 HydrophobicContact CB-CD2 4.38Å; T194-L225 VanDerWaalsContact C-CD1 3.44Å; G195-L225 VanDerWaalsContact N-CD1 3.27Å; A201-L225 HydrophobicContact CB-CD2 4.06Å; V222-L225 HydrophobicContact CG1-CD2 4.35Å; L225-M259 HydrophobicContact CD2-CE 3.83Å; L225-M259 HydrophobicContact CD2-SD 4.12Å; L225-L260 WeakPolarHBondContact CA-O 3.35Å; L225-T261 HydrophobicContact CD2-CG2 3.63Å
226Q95.9Very high78.5Confident38 Ų3838.8 Ų38.818%0.17822%0.217CC..EExtended strand (participates in β ladder)trans-148.8128.9167.5-149-176.520.400113.5M259 L260 S293 F294Q226-M259 CarbonylContact O-C 3.58Å; Q226-M259 WeakPolarHBondContact O-CA 3.37Å; Q226-L260 HydrophobicContact CB-CB 4.23Å; Q226-L260 HydrophobicContact CB-CD2 4.13Å; Q226-L260 PolarHBondContact N-O 3.16Å; Q226-L260 VanDerWaalsContact N-O 3.08Å; Q226-L260 WeakPolarHBondContact O-CB 3.34Å; Q226-L260 PolarHBondContact O-N 3.43Å; Q226-S293 PolarHBondContact OE1-OG 2.96Å; Q226-F294 HydrophobicContact CB-CD2 4.34Å; Q226-F294 WeakPolarHBondContact O-CE2 3.35Å
227F95Very high75.7Confident0 Ų034.6 Ų34.60%020%0.201CC..EExtended strand (participates in β ladder)trans-78.6146.3164.9-73.7-79.6000112.1N186 L191 A193 L203 Q229 M259 V273N186-F227 VanDerWaalsContact CA-CD2 3.47Å; N186-F227 HydrophobicContact CB-CB 4.31Å; N186-F227 HydrophobicContact CB-CD1 3.78Å; N186-F227 HydrophobicContact CB-CD2 3.67Å; N186-F227 HydrophobicContact CB-CE1 3.9Å; N186-F227 HydrophobicContact CB-CE2 3.78Å; N186-F227 HydrophobicContact CB-CG 3.65Å; N186-F227 HydrophobicContact CB-CZ 3.89Å; L191-F227 HydrophobicContact CB-CZ 4.33Å; A193-F227 HydrophobicContact CB-CE2 3.51Å; A193-F227 HydrophobicContact CB-CZ 3.66Å; L203-F227 HydrophobicContact CD2-CE1 4.06Å; L203-F227 HydrophobicContact CD2-CZ 3.72Å; F227-Q229 PolarHBondContact O-NE2 3.23Å; F227-M259 HydrophobicContact CD1-CB 4.16Å; F227-M259 HydrophobicContact CD1-CG 4.19Å; F227-M259 HydrophobicContact CD1-SD 4.35Å; F227-M259 HydrophobicContact CE1-CB 4.26Å; F227-M259 HydrophobicContact CE1-CG 4.23Å; F227-M259 HydrophobicContact CE1-SD 3.84Å; F227-M259 HydrophobicContact CE2-SD 4.18Å; F227-M259 HydrophobicContact CG-CG 4.5Å; F227-M259 HydrophobicContact CZ-SD 3.75Å; F227-V273 HydrophobicContact CD1-CG2 3.97Å; F227-V273 HydrophobicContact CE1-CG1 4.06Å; F227-V273 HydrophobicContact CE1-CG2 3.75Å
228S92.1Very high73Confident0 Ų035.9 Ų35.90%021%0.206CC..  trans-60.8134.5169.264.90000111.4P187 G256 R257 L258 T298P187-S228 WeakPolarHBondContact CG-O 3.44Å; S228-G256 WeakPolarHBondContact O-CA 3.3Å; S228-G256 PolarHBondContact O-N 2.9Å; S228-G256 PolarHBondContact OG-N 3.43Å; S228-R257 PolarHBondContact OG-N 3.14Å; S228-L258 PolarHBondContact N-O 2.99Å; S228-L258 PolarHBondContact OG-N 2.63Å; S228-L258 VanDerWaalsContact OG-N 3.11Å; S228-L258 PolarHBondContact OG-O 3.43Å; S228-T298 WeakPolarHBondContact CB-OG1 3.47Å
229Q81Confident69.7Low52 Ų5241.7 Ų41.724%0.24325%0.247CC..  trans-99.9-9.6-174.1-62.1-66.3-30.600113.5F227 H231 N255 Y296F227-Q229 PolarHBondContact O-NE2 3.23Å; Q229-H231 PolarHBondContact O-CE1 2.61Å; Q229-H231 PolarHBondContact O-N 2.98Å; Q229-H231 VanDerWaalsContact O-N 3.16Å; Q229-H231 PolarHBondContact O-ND1 2.84Å; Q229-N255 PolarHBondContact O-OD1 3.46Å; Q229-Y296 HydrophobicContact CB-CD2 3.96Å; Q229-Y296 HydrophobicContact CB-CE2 4Å
230C65.1Low66.9Low0 Ų041.1 Ų41.10%024%0.239CC..  trans-66.8118.7-170-166.70000111.2S232 G254 N255 Y296C230-S232 VanDerWaalsContact C-N 3.31Å; C230-S232 PolarHBondContact SG-O 2.82Å; C230-G254 CarbonylContact O-C 3.56Å; C230-G254 WeakPolarHBondContact O-CA 3.49Å; C230-N255 PolarHBondContact O-N 2.95Å; C230-N255 PolarHBondContact O-OD1 2.91Å; C230-Y296 WeakPolarHBondContact CA-O 3.46Å; C230-Y296 WeakPolarHBondContact CB-O 3.48Å; C230-Y296 PolarHBondContact N-O 3.27Å
231H55.7Low63.6Low69 Ų6948.4 Ų48.432%0.31927%0.268SS..  trans-83.9-12.1179.1-71.759.8000112.4Q229 N255 Y296Q229-H231 PolarHBondContact O-CE1 2.61Å; Q229-H231 PolarHBondContact O-N 2.98Å; Q229-H231 VanDerWaalsContact O-N 3.16Å; Q229-H231 PolarHBondContact O-ND1 2.84Å; H231-N255 WeakPolarHBondContact CA-OD1 3.44Å; H231-N255 PolarHBondContact CD2-ND2 3.03Å; H231-N255 PolarHBondContact CD2-OD1 3.27Å; H231-N255 PolarHBondContact CE1-OD1 2.75Å; H231-N255 PolarHBondContact N-OD1 2.86Å; H231-N255 PolarHBondContact ND1-OD1 3.4Å; H231-N255 PolarHBondContact NE2-ND2 3.42Å; H231-N255 PolarHBondContact NE2-OD1 2.78Å; H231-Y296 PolarHBondContact ND1-OH 2.62Å
232S44Very low60.7Low2 Ų251.2 Ų51.21%0.01429%0.285CS..  trans-111.2137.2-175-1700000111.5D31 C230 T234 G252D31-S232 WeakPolarHBondContact OD2-CB 3.37Å; C230-S232 VanDerWaalsContact C-N 3.31Å; C230-S232 PolarHBondContact SG-O 2.82Å; S232-T234 WeakPolarHBondContact CB-O 3.46Å; S232-T234 PolarHBondContact O-N 2.86Å; S232-T234 VanDerWaalsContact OG-C 3.3Å; S232-T234 PolarHBondContact OG-N 2.94Å; S232-T234 PolarHBondContact OG-O 3.17Å; S232-G252 CarbonylContact O-C 3.57Å; S232-G252 VanDerWaalsContact O-CA 3.27Å; S232-G252 WeakPolarHBondContact O-CA 3.44Å
233I39.3Very low57.4Low117 Ų11759.5 Ų59.560%0.633%0.329SS*.SBendtrans-76.3-10.3165.1-63.5170.1000110.7G252I233-G252 WeakPolarHBondContact CA-O 3.4Å
234T36.2Very low54.3Low72 Ų7259.7 Ų59.744%0.44234%0.34SS..SBendtrans-128.6102.7-175.6-27.70000109.1S232 Y236S232-T234 WeakPolarHBondContact CB-O 3.46Å; S232-T234 PolarHBondContact O-N 2.86Å; S232-T234 VanDerWaalsContact OG-C 3.3Å; S232-T234 PolarHBondContact OG-N 2.94Å; S232-T234 PolarHBondContact OG-O 3.17Å; T234-Y236 PolarHBondContact O-N 2.57Å
235T34.5Very low51.3Low32 Ų3265.5 Ų65.520%0.19638%0.377CS..  trans-69120.2169.547.70000108.9G237 D297T235-G237 PolarHBondContact O-N 2.99Å; T235-D297 HydrophobicContact CG2-CB 3.82Å
236Y37.3Very low48.5Very low24 Ų2474.6 Ų74.69%0.09441%0.411CS..THydrogen-bonded Turntrans-76.6112.9170.2-70.4-96.5000107.3I30 L48 K51 T234I30-Y236 HydrophobicContact CB-CE2 4.36Å; I30-Y236 HydrophobicContact CG2-CD2 4.08Å; I30-Y236 HydrophobicContact CG2-CE2 3.73Å; L48-Y236 HydrophobicContact CD2-CD1 3.87Å; L48-Y236 HydrophobicContact CD2-CE1 3.51Å; K51-Y236 HydrophobicContact CB-CE1 3.81Å; K51-Y236 HydrophobicContact CD-CD1 3.84Å; K51-Y236 HydrophobicContact CD-CE1 3.57Å; K51-Y236 HydrophobicContact CG-CE1 4.31Å; T234-Y236 PolarHBondContact O-N 2.57Å
237G36.6Very low45.6Very low29 Ų2975.1 Ų75.130%0.29943%0.427SS..THydrogen-bonded Turntrans146.6-6.1179.900000117.8T235T235-G237 PolarHBondContact O-N 2.99Å
238S37.4Very low42.8Very low49 Ų4982 Ų8234%0.34346%0.464SS..  trans-141.4116.3173.179.40000113.7I240S238-I240 PolarHBondContact O-N 2.77Å
239S30.5Very low40.2Very low128 Ų12884.1 Ų84.190%0.89548%0.479SS*.  trans-71.378.1160.755.70000109.2
240I38.4Very low38.2Very low108 Ų10883.6 Ų83.655%0.55448%0.479SS*.  trans-109.497.2165.8-56.3177.5000106.8S238 N242S238-I240 PolarHBondContact O-N 2.77Å; I240-N242 WeakPolarHBondContact CG2-ND2 3.44Å; I240-N242 PolarHBondContact O-N 2.87Å
241E29.3Very low36.9Very low181 Ų18186.1 Ų86.185%0.84650%0.496SS*.  trans-58.8112.9158.9-68.2-176.3166.500107.8
242N37.6Very low36.3Very low105 Ų10583 Ų8356%0.56148%0.482SS*.  trans-119.291.6176.1-97.9-29.7000110.3I240 G244I240-N242 WeakPolarHBondContact CG2-ND2 3.44Å; I240-N242 PolarHBondContact O-N 2.87Å; N242-G244 PolarHBondContact O-N 3.38Å
243N29.1Very low36.4Very low173 Ų17382.9 Ų82.993%0.92548%0.482SS*.  trans-85.172167.6-77-38.3000110.5
244G32.6Very low37.1Very low40 Ų4078.3 Ų78.341%0.41246%0.463SS..SBendtrans-128.3156172.400000112N242 Y246N242-G244 PolarHBondContact O-N 3.38Å; G244-Y246 PolarHBondContact O-N 2.91Å
245P32.4Very low38.6Very low135 Ų13577.1 Ų77.188%0.87745%0.454SS*.SBendtrans-71.52.4-169.629.2-34.6000115.2
246Y39.4Very low40.5Very low212 Ų21275.9 Ų75.983%0.83145%0.447SS*.SBendtrans-113.574.4167.9-69.2-85.6000108.6G244G244-Y246 PolarHBondContact O-N 2.91Å
247G33.8Very low42.9Very low50 Ų5079.8 Ų79.852%0.51546%0.462SS..  trans-66.7142.1179.800000113.3S249G247-S249 VanDerWaalsContact C-N 3.28Å; G247-S249 PolarHBondContact O-N 3.1Å
248D36.6Very low45.6Very low145 Ų14578.7 Ų78.778%0.77545%0.449SS*.SBendtrans54.41.4162.9-71.6-10.4000121.2
249S38.2Very low48.3Very low44 Ų4476.4 Ų76.431%0.30843%0.433SS..SBendtrans-99.7-5.3-158.358.60000119.2G247G247-S249 VanDerWaalsContact C-N 3.28Å; G247-S249 PolarHBondContact O-N 3.1Å
250V38.3Very low51.5Low40 Ų4070.3 Ų70.324%0.24239%0.391CS..SBendtrans-130.2-36.7-175-160.50000115G252 A253 L258 T315 R316V250-G252 PolarHBondContact O-N 3.49Å; V250-G252 VanDerWaalsContact O-N 3.07Å; V250-A253 PolarHBondContact O-N 3.08Å; V250-L258 HydrophobicContact CG1-CD1 4.01Å; V250-T315 HydrophobicContact CG1-CG2 4.42Å; V250-R316 HydrophobicContact CB-CB 4.11Å; V250-R316 HydrophobicContact CB-CG 3.98Å; V250-R316 HydrophobicContact CG1-CB 4.21Å; V250-R316 HydrophobicContact CG2-CG 4.39Å
251C36.8Very low54.4Low53 Ų5365.1 Ų65.136%0.35836%0.364SS..THydrogen-bonded Turntrans-78.890.1170.350.90000108.7
252G44.7Very low57.6Low3 Ų356.5 Ų56.53%0.03132%0.324CS..THydrogen-bonded Turntrans116.730-164.200000113.3S232 I233 V250 G254S232-G252 CarbonylContact O-C 3.57Å; S232-G252 VanDerWaalsContact O-CA 3.27Å; S232-G252 WeakPolarHBondContact O-CA 3.44Å; I233-G252 WeakPolarHBondContact CA-O 3.4Å; V250-G252 PolarHBondContact O-N 3.49Å; V250-G252 VanDerWaalsContact O-N 3.07Å; G252-G254 VanDerWaalsContact C-N 3.33Å; G252-G254 PolarHBondContact O-N 3.47Å
253A45Very low60.6Low1 Ų151.5 Ų51.51%0.00830%0.297CS..  trans-5997.4172.800000109.4V250 R257 L258 T298V250-A253 PolarHBondContact O-N 3.08Å; A253-R257 HydrophobicContact CB-CB 4.32Å; A253-L258 HydrophobicContact CB-CD1 3.97Å; A253-L258 HydrophobicContact CB-CG 4.04Å; A253-T298 HydrophobicContact CB-CG2 4.46Å
254G53.9Low63.9Low21 Ų2146.6 Ų46.622%0.21627%0.268CS..  trans-47.9157.3177.900000112.7C230 G252 G256 R257C230-G254 CarbonylContact O-C 3.56Å; C230-G254 WeakPolarHBondContact O-CA 3.49Å; G252-G254 VanDerWaalsContact C-N 3.33Å; G252-G254 PolarHBondContact O-N 3.47Å; G254-G256 PolarHBondContact O-N 2.95Å; G254-G256 VanDerWaalsContact O-N 3.15Å; G254-R257 WeakPolarHBondContact O-CB 3.42Å; G254-R257 PolarHBondContact O-N 2.89Å
255N67.2Low67Low47 Ų4745.9 Ų45.925%0.25125%0.254SS..THydrogen-bonded Turntrans-31.3111.6-172.1-78.7-7.6000115.3T188 Q229 C230 H231 R257T188-N255 HydrophobicContact CG2-CB 4.13Å; Q229-N255 PolarHBondContact O-OD1 3.46Å; C230-N255 PolarHBondContact O-N 2.95Å; C230-N255 PolarHBondContact O-OD1 2.91Å; H231-N255 WeakPolarHBondContact CA-OD1 3.44Å; H231-N255 PolarHBondContact CD2-ND2 3.03Å; H231-N255 PolarHBondContact CD2-OD1 3.27Å; H231-N255 PolarHBondContact CE1-OD1 2.75Å; H231-N255 PolarHBondContact N-OD1 2.86Å; H231-N255 PolarHBondContact ND1-OD1 3.4Å; H231-N255 PolarHBondContact NE2-ND2 3.42Å; H231-N255 PolarHBondContact NE2-OD1 2.78Å; N255-R257 VanDerWaalsContact C-N 3.27Å; N255-R257 PolarHBondContact O-N 3.14Å
256G76Confident70.1Confident5 Ų542.7 Ų42.75%0.05223%0.228CC..THydrogen-bonded Turntrans66.420.4173.600000115.2S228 G254 V273S228-G256 WeakPolarHBondContact O-CA 3.3Å; S228-G256 PolarHBondContact O-N 2.9Å; S228-G256 PolarHBondContact OG-N 3.43Å; G254-G256 PolarHBondContact O-N 2.95Å; G254-G256 VanDerWaalsContact O-N 3.15Å; G256-V273 VanDerWaalsContact O-CB 3.32Å; G256-V273 WeakPolarHBondContact O-CB 3.44Å; G256-V273 VanDerWaalsContact O-CG2 3.27Å; G256-V273 WeakPolarHBondContact O-CG2 3.11Å
257R86.7Confident73Confident106 Ų10633.3 Ų33.340%0.419%0.192SC..SBendtrans-70.5-35.6175179.9175.3-1781680.1112.8S228 A253 G254 N255 D272 V273S228-R257 PolarHBondContact OG-N 3.14Å; A253-R257 HydrophobicContact CB-CB 4.32Å; G254-R257 WeakPolarHBondContact O-CB 3.42Å; G254-R257 PolarHBondContact O-N 2.89Å; N255-R257 VanDerWaalsContact C-N 3.27Å; N255-R257 PolarHBondContact O-N 3.14Å; R257-D272 IonicContact NE-OD2 2.73Å; R257-D272 IonicContact NH2-OD2 3.75Å; R257-V273 WeakPolarHBondContact O-CB 3.28Å; R257-V273 WeakPolarHBondContact O-CG2 3.2Å; R257-V273 PolarHBondContact O-N 3.4Å
258L93.7Very high76Confident7 Ų731 Ų314%0.03717%0.168CC..EExtended strand (participates in β ladder)trans-107.1149.6175.1-67.2177.4000110.2S228 V250 A253 W271 T279 F294 T298 T315S228-L258 PolarHBondContact N-O 2.99Å; S228-L258 PolarHBondContact OG-N 2.63Å; S228-L258 VanDerWaalsContact OG-N 3.11Å; S228-L258 PolarHBondContact OG-O 3.43Å; V250-L258 HydrophobicContact CG1-CD1 4.01Å; A253-L258 HydrophobicContact CB-CD1 3.97Å; A253-L258 HydrophobicContact CB-CG 4.04Å; L258-W271 CarbonylContact C-O 3.51Å; L258-W271 VanDerWaalsContact CA-O 3.28Å; L258-W271 WeakPolarHBondContact CA-O 3.49Å; L258-W271 WeakPolarHBondContact CD2-O 3.44Å; L258-T279 HydrophobicContact CD2-CG2 4.34Å; L258-F294 HydrophobicContact CB-CZ 4.17Å; L258-T298 HydrophobicContact CD1-CG2 4.26Å; L258-T315 HydrophobicContact CD1-CG2 3.59Å
259M95.1Very high79Confident0 Ų024 Ų240%013%0.131CC..EExtended strand (participates in β ladder)trans-127.8145.4167.1-166.4175.479.600110.4A193 A201 L203 L215 L225 Q226 F227 T261 L270 W271 V273A193-M259 HydrophobicContact CB-CE 4.26Å; A193-M259 HydrophobicContact CB-SD 3.33Å; A193-M259 WeakPolarHBondContact CB-SD 3.42Å; A201-M259 HydrophobicContact CB-CE 4.07Å; L203-M259 HydrophobicContact CD2-CE 4.04Å; L203-M259 HydrophobicContact CD2-SD 3.65Å; L215-M259 HydrophobicContact CD1-CE 3.06Å; L215-M259 HydrophobicContact CG-CE 4.45Å; L225-M259 HydrophobicContact CD2-CE 3.83Å; L225-M259 HydrophobicContact CD2-SD 4.12Å; Q226-M259 CarbonylContact O-C 3.58Å; Q226-M259 WeakPolarHBondContact O-CA 3.37Å; F227-M259 HydrophobicContact CD1-CB 4.16Å; F227-M259 HydrophobicContact CD1-CG 4.19Å; F227-M259 HydrophobicContact CD1-SD 4.35Å; F227-M259 HydrophobicContact CE1-CB 4.26Å; F227-M259 HydrophobicContact CE1-CG 4.23Å; F227-M259 HydrophobicContact CE1-SD 3.84Å; F227-M259 HydrophobicContact CE2-SD 4.18Å; F227-M259 HydrophobicContact CG-CG 4.5Å; F227-M259 HydrophobicContact CZ-SD 3.75Å; M259-T261 HydrophobicContact CE-CG2 3.9Å; M259-L270 CarbonylContact O-C 3.59Å; M259-L270 WeakPolarHBondContact O-CA 3.39Å; M259-W271 PolarHBondContact N-O 3.04Å; M259-W271 PolarHBondContact O-N 2.79Å; M259-V273 HydrophobicContact CB-CG2 3.72Å
260L96.4Very high81.8Confident0 Ų022 Ų220%012%0.116CC..EExtended strand (participates in β ladder)trans-105.3133.4176.4179.971.2000109L225 Q226 V268 C269 L270 A292 F294 V301L225-L260 WeakPolarHBondContact CA-O 3.35Å; Q226-L260 HydrophobicContact CB-CB 4.23Å; Q226-L260 HydrophobicContact CB-CD2 4.13Å; Q226-L260 PolarHBondContact N-O 3.16Å; Q226-L260 VanDerWaalsContact N-O 3.08Å; Q226-L260 WeakPolarHBondContact O-CB 3.34Å; Q226-L260 PolarHBondContact O-N 3.43Å; L260-V268 HydrophobicContact CD1-CG1 3.16Å; L260-V268 HydrophobicContact CG-CG1 4.12Å; L260-C269 WeakPolarHBondContact CA-O 3.34Å; L260-L270 HydrophobicContact CB-CD2 4.37Å; L260-L270 HydrophobicContact CD1-CD2 3.45Å; L260-L270 VanDerWaalsContact CD1-CD2 3.45Å; L260-A292 HydrophobicContact CD1-CB 4.31Å; L260-A292 VanDerWaalsContact CD2-C 3.48Å; L260-A292 HydrophobicContact CD2-CB 3.53Å; L260-A292 HydrophobicContact CG-CB 3.94Å; L260-F294 HydrophobicContact CB-CD2 4.05Å; L260-F294 HydrophobicContact CB-CE2 3.49Å; L260-F294 VanDerWaalsContact CB-CE2 3.49Å; L260-F294 HydrophobicContact CB-CZ 3.97Å; L260-F294 HydrophobicContact CD2-CD2 4.32Å; L260-F294 HydrophobicContact CD2-CE2 4.5Å; L260-V301 HydrophobicContact CD1-CG1 3.65Å; L260-V301 HydrophobicContact CD1-CG2 4.28Å; L260-V301 HydrophobicContact CD2-CG1 4.25Å
261T98.6Very high84.6Confident0 Ų020.2 Ų20.20%011%0.105CC..EExtended strand (participates in β ladder)trans-124.2130166.957.90000109.6A201 H218 V222 A224 L225 M259 V268 C269 W271A201-T261 HydrophobicContact CB-CG2 3.7Å; H218-T261 PolarHBondContact CD2-OG1 2.75Å; H218-T261 PolarHBondContact NE2-O 3.3Å; H218-T261 PolarHBondContact NE2-OG1 2.82Å; V222-T261 HydrophobicContact CG1-CG2 4.04Å; A224-T261 CarbonylContact O-C 3.54Å; A224-T261 VanDerWaalsContact O-CA 3.28Å; A224-T261 WeakPolarHBondContact O-CA 3.27Å; L225-T261 HydrophobicContact CD2-CG2 3.63Å; M259-T261 HydrophobicContact CE-CG2 3.9Å; T261-V268 CarbonylContact O-C 3.51Å; T261-V268 WeakPolarHBondContact O-CA 3.25Å; T261-V268 VanDerWaalsContact O-CG1 3.31Å; T261-V268 WeakPolarHBondContact O-CG1 3.2Å; T261-C269 PolarHBondContact N-O 3.29Å; T261-C269 PolarHBondContact O-N 2.81Å; T261-C269 WeakPolarHBondContact OG1-CB 3.27Å; T261-W271 VanDerWaalsContact CG2-NE1 3.3Å; T261-W271 PolarHBondContact OG1-NE1 3.46Å
262G98.4Very high87.3Confident0 Ų018.5 Ų18.50%09%0.093CC..EExtended strand (participates in β ladder)trans-109143.3169.600000110.9I223 A224I223-G262 PolarHBondContact N-O 3.02Å; A224-G262 PolarHBondContact N-O 3.37Å; A224-G262 PolarHBondContact O-N 3.28Å
263S98.7Very high89.6Confident0 Ų019.2 Ų19.20%010%0.097CC..EExtended strand (participates in β ladder)trans-137.9156-172.5178.20000113.7H218 A220 E221 D265 H266 T267 V289H218-S263 VanDerWaalsContact CE1-CB 3.45Å; H218-S263 WeakPolarHBondContact CE1-CB 3.48Å; H218-S263 WeakPolarHBondContact ND1-CB 3.25Å; A220-S263 PolarHBondContact O-OG 2.96Å; A220-S263 VanDerWaalsContact O-OG 3.08Å; E221-S263 WeakPolarHBondContact O-CA 3.27Å; E221-S263 VanDerWaalsContact O-CB 3.27Å; E221-S263 WeakPolarHBondContact O-CB 3.39Å; E221-S263 PolarHBondContact O-OG 2.97Å; S263-D265 VanDerWaalsContact CB-OD1 3.32Å; S263-D265 WeakPolarHBondContact CB-OD1 3.36Å; S263-D265 PolarHBondContact O-N 3.17Å; S263-D265 VanDerWaalsContact O-N 3.16Å; S263-D265 PolarHBondContact OG-N 3.14Å; S263-D265 VanDerWaalsContact OG-N 3.15Å; S263-D265 PolarHBondContact OG-OD1 2.74Å; S263-H266 PolarHBondContact O-N 3.41Å; S263-T267 PolarHBondContact N-O 3.17Å; S263-T267 VanDerWaalsContact N-O 3.11Å; S263-V289 WeakPolarHBondContact O-CB 3.12Å; S263-V289 PolarHBondContact O-N 3.17Å; S263-V289 VanDerWaalsContact O-N 3.16Å
264F98.5Very high91.8Very high70 Ų7028.7 Ų28.731%0.30713%0.132SC..THydrogen-bonded Turntrans-67.4-1.9169-8223.9000113.3A220 E221 I223 H266 E288A220-F264 HydrophobicContact CB-CB 3.91Å; E221-F264 HydrophobicContact CG-CB 3.71Å; E221-F264 HydrophobicContact CG-CD1 4.21Å; E221-F264 HydrophobicContact CG-CD2 3.7Å; E221-F264 HydrophobicContact CG-CE2 4.39Å; E221-F264 HydrophobicContact CG-CG 3.59Å; E221-F264 PolarHBondContact O-N 2.64Å; E221-F264 WeakPolarHBondContact OE1-CD2 3.28Å; E221-F264 WeakPolarHBondContact OE1-CE2 3.5Å; E221-F264 WeakPolarHBondContact OE1-CZ 3.13Å; I223-F264 HydrophobicContact CB-CD1 4.42Å; I223-F264 HydrophobicContact CB-CE1 4.23Å; I223-F264 HydrophobicContact CG1-CD1 3.88Å; I223-F264 HydrophobicContact CG1-CE1 3.87Å; I223-F264 HydrophobicContact CG2-CD1 3.72Å; I223-F264 HydrophobicContact CG2-CE1 3.66Å; I223-F264 HydrophobicContact CG2-CG 4.44Å; I223-F264 HydrophobicContact CG2-CZ 4.32Å; F264-H266 PolarHBondContact O-CD2 3.02Å; F264-H266 VanDerWaalsContact O-CD2 3.23Å; F264-H266 PolarHBondContact O-N 3Å; F264-E288 HydrophobicContact CB-CB 4.3Å; F264-E288 HydrophobicContact CB-CG 3.82Å; F264-E288 HydrophobicContact CD1-CB 3.85Å; F264-E288 HydrophobicContact CD1-CG 4.1Å; F264-E288 HydrophobicContact CD2-CG 3.92Å; F264-E288 HydrophobicContact CE1-CB 4.27Å; F264-E288 HydrophobicContact CE2-CG 4.5Å; F264-E288 HydrophobicContact CG-CB 3.99Å; F264-E288 HydrophobicContact CG-CG 3.7Å
265D98.5Very high93.6Very high24 Ų2430.3 Ų30.313%0.12814%0.138CC..THydrogen-bonded Turntrans-81.211.5169.270.711.3000113.7H218 T219 A220 S263 T267H218-D265 WeakPolarHBondContact CA-OD2 3.27Å; H218-D265 WeakPolarHBondContact CB-OD2 3.08Å; H218-D265 IonicContact CE1-OD1 3.81Å; H218-D265 IonicContact CE1-OD2 3.99Å; H218-D265 IonicContact CG-OD2 3.46Å; H218-D265 IonicContact ND1-OD1 3.22Å; H218-D265 PolarHBondContact ND1-OD1 2.84Å; H218-D265 IonicContact ND1-OD2 2.82Å; H218-D265 PolarHBondContact ND1-OD2 3.32Å; T219-D265 PolarHBondContact N-OD2 2.67Å; T219-D265 VanDerWaalsContact OG1-CB 3.23Å; T219-D265 WeakPolarHBondContact OG1-CB 3.44Å; A220-D265 HydrophobicContact CB-CB 3.98Å; S263-D265 VanDerWaalsContact CB-OD1 3.32Å; S263-D265 WeakPolarHBondContact CB-OD1 3.36Å; S263-D265 PolarHBondContact O-N 3.17Å; S263-D265 VanDerWaalsContact O-N 3.16Å; S263-D265 PolarHBondContact OG-N 3.14Å; S263-D265 VanDerWaalsContact OG-N 3.15Å; S263-D265 PolarHBondContact OG-OD1 2.74Å; D265-T267 VanDerWaalsContact CG-OG1 3.31Å; D265-T267 PolarHBondContact O-N 2.64Å; D265-T267 WeakPolarHBondContact OD1-CA 3.39Å; D265-T267 WeakPolarHBondContact OD1-CB 3.28Å; D265-T267 PolarHBondContact OD1-N 2.97Å; D265-T267 PolarHBondContact OD1-OG1 3.17Å; D265-T267 PolarHBondContact OD2-OG1 3.37Å
266H98.6Very high94.8Very high69 Ų6928.9 Ų28.932%0.31913%0.134SC..SBendtrans72.48.2180-38.5170.1000113.7S263 F264 H285 A287 E288S263-H266 PolarHBondContact O-N 3.41Å; F264-H266 PolarHBondContact O-CD2 3.02Å; F264-H266 VanDerWaalsContact O-CD2 3.23Å; F264-H266 PolarHBondContact O-N 3Å; H266-H285 HydrophobicContact CB-CB 4.47Å; H266-A287 WeakPolarHBondContact CA-O 3.48Å; H266-A287 WeakPolarHBondContact CB-O 3.41Å; H266-A287 PolarHBondContact CD2-O 2.94Å; H266-A287 VanDerWaalsContact CG-C 3.42Å; H266-E288 PolarHBondContact CD2-N 3Å; H266-E288 VanDerWaalsContact CD2-N 3.33Å
267T98.5Very high95.7Very high14 Ų1435.2 Ų35.29%0.08616%0.162CC..EExtended strand (participates in β ladder)trans-119.7161.4-176.577.10000112.3H218 S263 D265 H281 I283H218-T267 PolarHBondContact CE1-O 3.14Å; H218-T267 PolarHBondContact CE1-OG1 2.73Å; H218-T267 PolarHBondContact ND1-OG1 2.87Å; S263-T267 PolarHBondContact N-O 3.17Å; S263-T267 VanDerWaalsContact N-O 3.11Å; D265-T267 VanDerWaalsContact CG-OG1 3.31Å; D265-T267 PolarHBondContact O-N 2.64Å; D265-T267 WeakPolarHBondContact OD1-CA 3.39Å; D265-T267 WeakPolarHBondContact OD1-CB 3.28Å; D265-T267 PolarHBondContact OD1-N 2.97Å; D265-T267 PolarHBondContact OD1-OG1 3.17Å; D265-T267 PolarHBondContact OD2-OG1 3.37Å; T267-H281 VanDerWaalsContact CB-NE2 3.25Å; T267-H281 WeakPolarHBondContact CB-NE2 3.05Å; T267-H281 WeakPolarHBondContact CG2-NE2 3.47Å; T267-H281 PolarHBondContact OG1-NE2 2.65Å; T267-I283 HydrophobicContact CG2-CG1 4.07Å
268V98.7Very high96.2Very high1 Ų135.1 Ų35.11%0.00616%0.162CC..EExtended strand (participates in β ladder)trans-125135.9172.2174.50000108.1L260 T261 L282 V289 A292 T303L260-V268 HydrophobicContact CD1-CG1 3.16Å; L260-V268 HydrophobicContact CG-CG1 4.12Å; T261-V268 CarbonylContact O-C 3.51Å; T261-V268 WeakPolarHBondContact O-CA 3.25Å; T261-V268 VanDerWaalsContact O-CG1 3.31Å; T261-V268 WeakPolarHBondContact O-CG1 3.2Å; V268-L282 HydrophobicContact CB-CB 4.13Å; V268-L282 HydrophobicContact CB-CD1 4.2Å; V268-L282 HydrophobicContact CB-CG 4.46Å; V268-L282 HydrophobicContact CG1-CD1 3.92Å; V268-L282 PolarHBondContact N-O 3.47Å; V268-L282 WeakPolarHBondContact O-CA 3.46Å; V268-L282 WeakPolarHBondContact O-CB 3.2Å; V268-L282 PolarHBondContact O-N 3.06Å; V268-V289 HydrophobicContact CG2-CB 4.3Å; V268-V289 HydrophobicContact CG2-CG1 3.78Å; V268-V289 HydrophobicContact CG2-CG2 3.78Å; V268-A292 HydrophobicContact CG1-CB 4.41Å; V268-A292 HydrophobicContact CG2-CB 4.39Å; V268-T303 HydrophobicContact CB-CG2 4.08Å; V268-T303 HydrophobicContact CG1-CG2 4.13Å; V268-T303 HydrophobicContact CG2-CG2 3.49Å; V268-T303 VanDerWaalsContact CG2-CG2 3.49Å
269C98.3Very high96.3Very high0 Ų037.7 Ų37.70%018%0.178CC..EExtended strand (participates in β ladder)trans-113.7143.3176.7-65.40000110.9H218 L260 T261 W271 R278 H280 H281H218-C269 VanDerWaalsContact CE1-SG 3.52Å; L260-C269 WeakPolarHBondContact CA-O 3.34Å; T261-C269 PolarHBondContact N-O 3.29Å; T261-C269 PolarHBondContact O-N 2.81Å; T261-C269 WeakPolarHBondContact OG1-CB 3.27Å; C269-W271 HydrophobicContact CB-CD2 4.4Å; C269-W271 VanDerWaalsContact CB-CE2 3.41Å; C269-W271 HydrophobicContact CB-CH2 4.33Å; C269-W271 HydrophobicContact CB-CZ2 3.37Å; C269-R278 HydrophobicContact CB-CG 4.2Å; C269-R278 WeakPolarHBondContact SG-CD 3.11Å; C269-H280 WeakPolarHBondContact CA-O 3.34Å; C269-H281 PolarHBondContact SG-CD2 3.08Å
270L97.2Very high96.4Very high0 Ų040 Ų400%019%0.189CC..EExtended strand (participates in β ladder)trans-106.3135.8168.1-58-177.7000108.8M259 L260 R278 T279 H280 L282 F294 V301 T315M259-L270 CarbonylContact O-C 3.59Å; M259-L270 WeakPolarHBondContact O-CA 3.39Å; L260-L270 HydrophobicContact CB-CD2 4.37Å; L260-L270 HydrophobicContact CD1-CD2 3.45Å; L260-L270 VanDerWaalsContact CD1-CD2 3.45Å; L270-R278 CarbonylContact O-C 3.45Å; L270-R278 WeakPolarHBondContact O-CA 3.29Å; L270-T279 WeakPolarHBondContact CB-OG1 3.23Å; L270-T279 PolarHBondContact O-N 2.95Å; L270-T279 PolarHBondContact O-OG1 2.96Å; L270-T279 VanDerWaalsContact O-OG1 3.11Å; L270-H280 HydrophobicContact CB-CB 4.15Å; L270-H280 HydrophobicContact CD1-CB 4.08Å; L270-H280 HydrophobicContact CG-CB 4.27Å; L270-H280 PolarHBondContact N-O 3.02Å; L270-H280 PolarHBondContact O-N 3.07Å; L270-L282 HydrophobicContact CD1-CD1 4.49Å; L270-L282 HydrophobicContact CD1-CD2 4.5Å; L270-L282 HydrophobicContact CG-CD1 4.33Å; L270-F294 HydrophobicContact CD2-CE1 3.96Å; L270-F294 HydrophobicContact CD2-CZ 3.7Å; L270-V301 HydrophobicContact CD1-CG2 4.44Å; L270-V301 HydrophobicContact CD2-CG2 4.02Å; L270-T315 HydrophobicContact CD1-CG2 3.94Å
271W96.3Very high96.4Very high4 Ų443.2 Ų43.22%0.01520%0.203CC..EExtended strand (participates in β ladder)trans-127.5137.8-174.5-47.686.9000110.1L215 N216 L258 M259 T261 C269 V273 E277 R278L215-W271 HydrophobicContact CB-CD2 3.94Å; L215-W271 HydrophobicContact CB-CE3 3.82Å; L215-W271 HydrophobicContact CB-CH2 4.09Å; L215-W271 HydrophobicContact CB-CZ2 4.19Å; L215-W271 HydrophobicContact CB-CZ3 3.89Å; L215-W271 HydrophobicContact CD1-CB 4.06Å; L215-W271 HydrophobicContact CD1-CD2 3.93Å; L215-W271 HydrophobicContact CD1-CE3 4.39Å; L215-W271 HydrophobicContact CD1-CG 3.76Å; L215-W271 HydrophobicContact CD2-CD2 4.42Å; L215-W271 HydrophobicContact CD2-CE3 4.08Å; L215-W271 HydrophobicContact CG-CD2 4.33Å; L215-W271 HydrophobicContact CG-CE3 4.32Å; N216-W271 WeakPolarHBondContact O-CH2 3.39Å; L258-W271 CarbonylContact C-O 3.51Å; L258-W271 VanDerWaalsContact CA-O 3.28Å; L258-W271 WeakPolarHBondContact CA-O 3.49Å; L258-W271 WeakPolarHBondContact CD2-O 3.44Å; M259-W271 PolarHBondContact N-O 3.04Å; M259-W271 PolarHBondContact O-N 2.79Å; T261-W271 VanDerWaalsContact CG2-NE1 3.3Å; T261-W271 PolarHBondContact OG1-NE1 3.46Å; C269-W271 HydrophobicContact CB-CD2 4.4Å; C269-W271 VanDerWaalsContact CB-CE2 3.41Å; C269-W271 HydrophobicContact CB-CH2 4.33Å; C269-W271 HydrophobicContact CB-CZ2 3.37Å; W271-V273 PolarHBondContact O-N 2.88Å; W271-E277 WeakPolarHBondContact CA-O 3.44Å; W271-R278 HydrophobicContact CD2-CB 4.39Å; W271-R278 HydrophobicContact CE3-CB 3.71Å; W271-R278 HydrophobicContact CE3-CG 4.36Å; W271-R278 HydrophobicContact CH2-CB 4.22Å; W271-R278 HydrophobicContact CH2-CG 4.48Å; W271-R278 HydrophobicContact CZ3-CB 3.62Å; W271-R278 HydrophobicContact CZ3-CG 4.31Å
272D93.8Very high96.4Very high16 Ų1643.4 Ų43.49%0.08620%0.204CC..EExtended strand (participates in β ladder)trans-79.3115.5164.5-177-58.8000108R257 R274 T275 G276 E277 T279R257-D272 IonicContact NE-OD2 2.73Å; R257-D272 IonicContact NH2-OD2 3.75Å; D272-R274 PolarHBondContact O-N 3.31Å; D272-R274 WeakPolarHBondContact OD1-CA 3.41Å; D272-R274 VanDerWaalsContact OD1-CB 3.27Å; D272-R274 WeakPolarHBondContact OD1-CB 3.36Å; D272-R274 PolarHBondContact OD1-N 3.27Å; D272-T275 PolarHBondContact O-N 3.25Å; D272-T275 PolarHBondContact OD1-N 2.74Å; D272-T275 VanDerWaalsContact OD1-N 3.16Å; D272-G276 WeakPolarHBondContact O-CA 3.2Å; D272-G276 PolarHBondContact O-N 2.95Å; D272-E277 PolarHBondContact N-O 3.42Å; D272-T279 HydrophobicContact CB-CG2 3.9Å
273V93Very high96.4Very high19 Ų1948.7 Ų48.712%0.11523%0.232CC..THydrogen-bonded Turntrans-64.7-27-173.3171.90000112L191 L203 F227 G256 R257 M259 W271L191-V273 HydrophobicContact CD1-CG1 3.37Å; L203-V273 HydrophobicContact CD1-CB 4.48Å; L203-V273 HydrophobicContact CD1-CG1 3.97Å; F227-V273 HydrophobicContact CD1-CG2 3.97Å; F227-V273 HydrophobicContact CE1-CG1 4.06Å; F227-V273 HydrophobicContact CE1-CG2 3.75Å; G256-V273 VanDerWaalsContact O-CB 3.32Å; G256-V273 WeakPolarHBondContact O-CB 3.44Å; G256-V273 VanDerWaalsContact O-CG2 3.27Å; G256-V273 WeakPolarHBondContact O-CG2 3.11Å; R257-V273 WeakPolarHBondContact O-CB 3.28Å; R257-V273 WeakPolarHBondContact O-CG2 3.2Å; R257-V273 PolarHBondContact O-N 3.4Å; M259-V273 HydrophobicContact CB-CG2 3.72Å; W271-V273 PolarHBondContact O-N 2.88Å
274R90.9Very high96.4Very high200 Ų20050.1 Ų50.176%0.75525%0.246SC*.THydrogen-bonded Turntrans-78.4-37.4-179.4-175.3-165.763.680.1-0.6111.5D272D272-R274 PolarHBondContact O-N 3.31Å; D272-R274 WeakPolarHBondContact OD1-CA 3.41Å; D272-R274 VanDerWaalsContact OD1-CB 3.27Å; D272-R274 WeakPolarHBondContact OD1-CB 3.36Å; D272-R274 PolarHBondContact OD1-N 3.27Å
275T92.7Very high96.4Very high54 Ų5447.4 Ų47.433%0.33123%0.234SC..THydrogen-bonded Turntrans-94.3-22.4-179.364.10000113.2D272 E277D272-T275 PolarHBondContact O-N 3.25Å; D272-T275 PolarHBondContact OD1-N 2.74Å; D272-T275 VanDerWaalsContact OD1-N 3.16Å; T275-E277 PolarHBondContact O-N 2.95Å; T275-E277 WeakPolarHBondContact OG1-CB 3.38Å; T275-E277 PolarHBondContact OG1-N 2.97Å; T275-E277 VanDerWaalsContact OG1-N 3.16Å
276G92.6Very high96.4Very high17 Ų1750 Ų5018%0.17526%0.259CS..  trans727.3-168.700000113.4L215 D272L215-G276 WeakPolarHBondContact CD2-O 3.42Å; D272-G276 WeakPolarHBondContact O-CA 3.2Å; D272-G276 PolarHBondContact O-N 2.95Å
277E94.8Very high96.4Very high138 Ų13847.6 Ų47.665%0.64525%0.251SS*.  trans-87.7144-177.7-64.2-178.9151.700111.6W271 D272 T275 T279W271-E277 WeakPolarHBondContact CA-O 3.44Å; D272-E277 PolarHBondContact N-O 3.42Å; T275-E277 PolarHBondContact O-N 2.95Å; T275-E277 WeakPolarHBondContact OG1-CB 3.38Å; T275-E277 PolarHBondContact OG1-N 2.97Å; T275-E277 VanDerWaalsContact OG1-N 3.16Å; E277-T279 PolarHBondContact O-N 2.9Å
278R96.5Very high96.4Very high105 Ų10550.4 Ų50.440%0.39626%0.263SS..EExtended strand (participates in β ladder)trans-72116.9172.8-172.417063.4-169.62.3110.1G217 C269 L270 W271 H280G217-R278 PolarHBondContact O-NH1 2.86Å; C269-R278 HydrophobicContact CB-CG 4.2Å; C269-R278 WeakPolarHBondContact SG-CD 3.11Å; L270-R278 CarbonylContact O-C 3.45Å; L270-R278 WeakPolarHBondContact O-CA 3.29Å; W271-R278 HydrophobicContact CD2-CB 4.39Å; W271-R278 HydrophobicContact CE3-CB 3.71Å; W271-R278 HydrophobicContact CE3-CG 4.36Å; W271-R278 HydrophobicContact CH2-CB 4.22Å; W271-R278 HydrophobicContact CH2-CG 4.48Å; W271-R278 HydrophobicContact CZ3-CB 3.62Å; W271-R278 HydrophobicContact CZ3-CG 4.31Å; R278-H280 VanDerWaalsContact CG-O 3.3Å; R278-H280 WeakPolarHBondContact CG-O 3.25Å
279T95.8Very high96.4Very high60 Ų6050.3 Ų50.337%0.36826%0.263SS..EExtended strand (participates in β ladder)trans-81.9-41.2175.656.30000111.5L258 L270 D272 E277L258-T279 HydrophobicContact CD2-CG2 4.34Å; L270-T279 WeakPolarHBondContact CB-OG1 3.23Å; L270-T279 PolarHBondContact O-N 2.95Å; L270-T279 PolarHBondContact O-OG1 2.96Å; L270-T279 VanDerWaalsContact O-OG1 3.11Å; D272-T279 HydrophobicContact CB-CG2 3.9Å; E277-T279 PolarHBondContact O-N 2.9Å
280H97.3Very high96.4Very high49 Ų4951.3 Ų51.323%0.22727%0.27CS..EExtended strand (participates in β ladder)trans-141.2148.3178.5-63.7-63.1000112C269 L270 R278 L282 T315 R316C269-H280 WeakPolarHBondContact CA-O 3.34Å; L270-H280 HydrophobicContact CB-CB 4.15Å; L270-H280 HydrophobicContact CD1-CB 4.08Å; L270-H280 HydrophobicContact CG-CB 4.27Å; L270-H280 PolarHBondContact N-O 3.02Å; L270-H280 PolarHBondContact O-N 3.07Å; R278-H280 VanDerWaalsContact CG-O 3.3Å; R278-H280 WeakPolarHBondContact CG-O 3.25Å; H280-L282 HydrophobicContact CB-CD2 3.96Å; H280-T315 PolarHBondContact CD2-O 3.11Å; H280-T315 VanDerWaalsContact CD2-O 3.25Å; H280-T315 PolarHBondContact NE2-O 2.78Å; H280-R316 PolarHBondContact NE2-O 2.79Å
281H97.6Very high96.4Very high67 Ų6751.7 Ų51.731%0.3127%0.273SS..EExtended strand (participates in β ladder)trans-119.3101.9171.5-169.1-170.7000107.4T267 C269 I283T267-H281 VanDerWaalsContact CB-NE2 3.25Å; T267-H281 WeakPolarHBondContact CB-NE2 3.05Å; T267-H281 WeakPolarHBondContact CG2-NE2 3.47Å; T267-H281 PolarHBondContact OG1-NE2 2.65Å; C269-H281 PolarHBondContact SG-CD2 3.08Å; H281-I283 PolarHBondContact O-N 3.39Å
282L98.3Very high96.5Very high4 Ų452.1 Ų52.12%0.02128%0.277CS..EExtended strand (participates in β ladder)trans-83.598.1-175.7-46.2-177.4000108.1V268 L270 H280 V301 W313V268-L282 HydrophobicContact CB-CB 4.13Å; V268-L282 HydrophobicContact CB-CD1 4.2Å; V268-L282 HydrophobicContact CB-CG 4.46Å; V268-L282 HydrophobicContact CG1-CD1 3.92Å; V268-L282 PolarHBondContact N-O 3.47Å; V268-L282 WeakPolarHBondContact O-CA 3.46Å; V268-L282 WeakPolarHBondContact O-CB 3.2Å; V268-L282 PolarHBondContact O-N 3.06Å; L270-L282 HydrophobicContact CD1-CD1 4.49Å; L270-L282 HydrophobicContact CD1-CD2 4.5Å; L270-L282 HydrophobicContact CG-CD1 4.33Å; H280-L282 HydrophobicContact CB-CD2 3.96Å; L282-V301 HydrophobicContact CD1-CB 4.42Å; L282-V301 HydrophobicContact CD1-CG1 4.14Å; L282-W313 HydrophobicContact CB-CD2 4.08Å; L282-W313 HydrophobicContact CB-CE3 4.01Å; L282-W313 HydrophobicContact CB-CH2 4.29Å; L282-W313 HydrophobicContact CB-CZ2 4.32Å; L282-W313 HydrophobicContact CB-CZ3 4.12Å; L282-W313 HydrophobicContact CD1-CB 4.15Å; L282-W313 HydrophobicContact CD1-CD2 4.11Å; L282-W313 HydrophobicContact CD1-CG 3.86Å; L282-W313 HydrophobicContact CD2-CE3 4.27Å; L282-W313 HydrophobicContact CG-CD2 4.47Å
283I98.2Very high96.6Very high112 Ų11251.8 Ų51.857%0.57428%0.276SS*.EExtended strand (participates in β ladder)trans-104.8133.2-178.4-58.9172.5000108.8T267 H281T267-I283 HydrophobicContact CG2-CG1 4.07Å; H281-I283 PolarHBondContact O-N 3.39Å
284G97.7Very high96.7Very high29 Ų2951.2 Ų51.230%0.29927%0.272SS..  trans167.1-20.3158.500000115.2R311G284-R311 PolarHBondContact O-NH1 2.73Å; G284-R311 PolarHBondContact O-NH2 3.49Å
285H98.6Very high96.8Very high14 Ų1441.8 Ų41.87%0.06524%0.237CC..  trans-57.9146.7173.3-79.1-66.3000110.8H266 T303 S305 D307 T309 R311H266-H285 HydrophobicContact CB-CB 4.47Å; H285-T303 PolarHBondContact CD2-OG1 3.15Å; H285-T303 PolarHBondContact NE2-O 2.74Å; H285-T303 PolarHBondContact NE2-OG1 3.36Å; H285-S305 VanDerWaalsContact CE1-CB 3.43Å; H285-S305 WeakPolarHBondContact CE1-CB 3.25Å; H285-S305 WeakPolarHBondContact ND1-CB 3.32Å; H285-D307 VanDerWaalsContact CA-OD2 3.24Å; H285-D307 WeakPolarHBondContact CA-OD2 3.32Å; H285-D307 IonicContact CE1-OD1 3.12Å; H285-D307 IonicContact CG-OD2 3.83Å; H285-D307 VanDerWaalsContact ND1-CG 3.3Å; H285-D307 IonicContact ND1-OD1 3.56Å; H285-D307 PolarHBondContact ND1-OD1 3.05Å; H285-D307 VanDerWaalsContact ND1-OD1 3.12Å; H285-D307 IonicContact ND1-OD2 2.88Å; H285-D307 PolarHBondContact ND1-OD2 2.81Å; H285-T309 PolarHBondContact CE1-OG1 3.26Å; H285-T309 PolarHBondContact ND1-OG1 2.89Å; H285-R311 PolarHBondContact ND1-NE 3Å
286A98.4Very high96.6Very high79 Ų7940.8 Ų40.865%0.65323%0.227SC*.SBendtrans-96.9-2.9-177.100000113.5D307A286-D307 HydrophobicContact CB-CB 4.07Å; A286-D307 PolarHBondContact N-OD2 2.92Å
287A98.6Very high96.3Very high18 Ų1841.3 Ų41.315%0.14923%0.226CC..SBendtrans-150.2-17817800000109.3H266 S305 M306 D307H266-A287 WeakPolarHBondContact CA-O 3.48Å; H266-A287 WeakPolarHBondContact CB-O 3.41Å; H266-A287 PolarHBondContact CD2-O 2.94Å; H266-A287 VanDerWaalsContact CG-C 3.42Å; A287-S305 PolarHBondContact O-OG 2.98Å; A287-S305 VanDerWaalsContact O-OG 3.07Å; A287-M306 HydrophobicContact CB-CB 3.99Å; A287-D307 HydrophobicContact CB-CB 3.97Å
288E98.6Very high96.1Very high72 Ų7234.8 Ų34.834%0.33620%0.195SC..  trans-52.5140-175.4-62.283.1172.200112F264 H266 S305 M306F264-E288 HydrophobicContact CB-CB 4.3Å; F264-E288 HydrophobicContact CB-CG 3.82Å; F264-E288 HydrophobicContact CD1-CB 3.85Å; F264-E288 HydrophobicContact CD1-CG 4.1Å; F264-E288 HydrophobicContact CD2-CG 3.92Å; F264-E288 HydrophobicContact CE1-CB 4.27Å; F264-E288 HydrophobicContact CE2-CG 4.5Å; F264-E288 HydrophobicContact CG-CB 3.99Å; F264-E288 HydrophobicContact CG-CG 3.7Å; H266-E288 PolarHBondContact CD2-N 3Å; H266-E288 VanDerWaalsContact CD2-N 3.33Å; E288-S305 WeakPolarHBondContact O-CA 3.45Å; E288-S305 VanDerWaalsContact O-CB 3.27Å; E288-S305 WeakPolarHBondContact O-CB 3.33Å; E288-S305 PolarHBondContact O-OG 3.06Å; E288-M306 HydrophobicContact CB-CG 4.03Å; E288-M306 PolarHBondContact O-N 3.29Å
289V98.8Very high95.7Very high0 Ų030.4 Ų30.40%018%0.181CC..EExtended strand (participates in β ladder)trans-80128.2168.5176.50000107.6I223 S263 V268 A304I223-V289 WeakPolarHBondContact CD1-O 3.44Å; I223-V289 WeakPolarHBondContact CG1-O 3.38Å; S263-V289 WeakPolarHBondContact O-CB 3.12Å; S263-V289 PolarHBondContact O-N 3.17Å; S263-V289 VanDerWaalsContact O-N 3.16Å; V268-V289 HydrophobicContact CG2-CB 4.3Å; V268-V289 HydrophobicContact CG2-CG1 3.78Å; V268-V289 HydrophobicContact CG2-CG2 3.78Å; V289-A304 WeakPolarHBondContact CA-O 3.27Å; V289-A304 WeakPolarHBondContact CG1-O 3.45Å
290S98.5Very high95.6Very high21 Ų2127.9 Ų27.915%0.14717%0.165CC..EExtended strand (participates in β ladder)trans-100.8-30.2-178.356.10000112.8I223 A304 V331I223-S290 VanDerWaalsContact CD1-C 3.42Å; I223-S290 WeakPolarHBondContact CD1-O 3.09Å; S290-A304 PolarHBondContact N-O 3.41Å; S290-A304 VanDerWaalsContact OG-C 3.29Å; S290-A304 WeakPolarHBondContact OG-CB 3.39Å; S290-A304 PolarHBondContact OG-O 2.94Å; S290-V331 WeakPolarHBondContact CB-O 3.47Å; S290-V331 PolarHBondContact OG-O 3.09Å
291A98.4Very high95.5Very high7 Ų725.5 Ų25.56%0.05815%0.154CC..EExtended strand (participates in β ladder)trans-155.5152.9175.900000111.1T303 A304 V334A291-T303 WeakPolarHBondContact O-CA 3.4Å; A291-A304 HydrophobicContact CB-CB 4.34Å; A291-A304 PolarHBondContact O-N 3.1Å; A291-V334 HydrophobicContact CB-CG1 4.05Å
292A97.9Very high95.5Very high13 Ų1322.3 Ų22.311%0.10714%0.139CC..EExtended strand (participates in β ladder)trans-145139.517400000109.7A224 L260 V268 A302 T303A224-A292 HydrophobicContact CB-CB 4.26Å; L260-A292 HydrophobicContact CD1-CB 4.31Å; L260-A292 VanDerWaalsContact CD2-C 3.48Å; L260-A292 HydrophobicContact CD2-CB 3.53Å; L260-A292 HydrophobicContact CG-CB 3.94Å; V268-A292 HydrophobicContact CG1-CB 4.41Å; V268-A292 HydrophobicContact CG2-CB 4.39Å; A292-A302 CarbonylContact C-O 3.51Å; A292-A302 VanDerWaalsContact CA-O 3.23Å; A292-A302 WeakPolarHBondContact CA-O 3.31Å; A292-T303 HydrophobicContact CB-CG2 4.13Å
293S96.5Very high95.5Very high10 Ų1022.1 Ų22.17%0.0714%0.138CC..EExtended strand (participates in β ladder)trans-141.8143.2179.6-171.60000112.3Q226 V301 A302 F336Q226-S293 PolarHBondContact OE1-OG 2.96Å; S293-V301 CarbonylContact O-C 3.52Å; S293-V301 WeakPolarHBondContact O-CA 3.37Å; S293-A302 PolarHBondContact N-O 2.96Å; S293-A302 PolarHBondContact O-N 2.82Å; S293-F336 WeakPolarHBondContact O-CE2 3.45Å
294F94.1Very high95.6Very high6 Ų616.8 Ų16.83%0.02611%0.111CC..EExtended strand (participates in β ladder)trans-80.9155.1162.5-76.4-65.8000111.3Q226 L258 L260 L270 T298 L300 V301 T315 F336Q226-F294 HydrophobicContact CB-CD2 4.34Å; Q226-F294 WeakPolarHBondContact O-CE2 3.35Å; L258-F294 HydrophobicContact CB-CZ 4.17Å; L260-F294 HydrophobicContact CB-CD2 4.05Å; L260-F294 HydrophobicContact CB-CE2 3.49Å; L260-F294 VanDerWaalsContact CB-CE2 3.49Å; L260-F294 HydrophobicContact CB-CZ 3.97Å; L260-F294 HydrophobicContact CD2-CD2 4.32Å; L260-F294 HydrophobicContact CD2-CE2 4.5Å; L270-F294 HydrophobicContact CD2-CE1 3.96Å; L270-F294 HydrophobicContact CD2-CZ 3.7Å; F294-T298 HydrophobicContact CD1-CG2 3.51Å; F294-T298 HydrophobicContact CD2-CG2 4.44Å; F294-T298 HydrophobicContact CE1-CG2 3.53Å; F294-T298 HydrophobicContact CE2-CG2 4.42Å; F294-T298 HydrophobicContact CG-CG2 4Å; F294-T298 HydrophobicContact CZ-CG2 4Å; F294-L300 CarbonylContact C-O 3.55Å; F294-L300 WeakPolarHBondContact CA-O 3.4Å; F294-V301 HydrophobicContact CD1-CG2 3.47Å; F294-V301 VanDerWaalsContact CD1-CG2 3.47Å; F294-V301 HydrophobicContact CE1-CG2 3.37Å; F294-V301 HydrophobicContact CG-CG2 4.48Å; F294-V301 HydrophobicContact CZ-CG2 4.35Å; F294-T315 HydrophobicContact CE1-CG2 3.83Å; F294-F336 WeakPolarHBondContact O-CD2 3.05Å
295T92.4Very high95.6Very high3 Ų315.4 Ų15.42%0.01810%0.097CC..  trans-70.2160.115349.60000111D297 T298 C299 L300 F336T295-D297 VanDerWaalsContact C-N 3.31Å; T295-D297 VanDerWaalsContact CB-OD1 3.25Å; T295-D297 WeakPolarHBondContact CB-OD1 3.46Å; T295-D297 PolarHBondContact O-N 2.9Å; T295-D297 PolarHBondContact OG1-OD1 2.82Å; T295-T298 WeakPolarHBondContact O-CA 3.35Å; T295-T298 PolarHBondContact O-N 2.89Å; T295-C299 PolarHBondContact OG1-N 2.81Å; T295-L300 HydrophobicContact CG2-CB 3.7Å; T295-L300 HydrophobicContact CG2-CD1 4.23Å; T295-L300 HydrophobicContact CG2-CG 4.37Å; T295-L300 PolarHBondContact N-O 2.92Å; T295-L300 PolarHBondContact OG1-N 2.89Å; T295-L300 PolarHBondContact OG1-O 3.44Å; T295-F336 HydrophobicContact CG2-CB 4.39Å; T295-F336 HydrophobicContact CG2-CD1 3.44Å; T295-F336 VanDerWaalsContact CG2-CD1 3.44Å; T295-F336 HydrophobicContact CG2-CD2 3.83Å; T295-F336 HydrophobicContact CG2-CE1 3.41Å; T295-F336 VanDerWaalsContact CG2-CE1 3.41Å; T295-F336 HydrophobicContact CG2-CE2 3.81Å; T295-F336 HydrophobicContact CG2-CG 3.63Å; T295-F336 HydrophobicContact CG2-CZ 3.62Å
296Y88.9Confident95.6Very high33 Ų3316.7 Ų16.713%0.12910%0.103CC..THydrogen-bonded Turntrans-56.8-43.6179.7-175.1-92.1000113.1R9 P12 L33 Q229 C230 H231 T298R9-Y296 PolarHBondContact NH1-OH 2.81Å; P12-Y296 HydrophobicContact CG-CD1 3.55Å; P12-Y296 HydrophobicContact CG-CD2 3.6Å; P12-Y296 HydrophobicContact CG-CE1 3.79Å; P12-Y296 HydrophobicContact CG-CE2 3.84Å; P12-Y296 HydrophobicContact CG-CG 3.46Å; P12-Y296 VanDerWaalsContact CG-CG 3.46Å; L33-Y296 HydrophobicContact CD2-CD1 3.95Å; Q229-Y296 HydrophobicContact CB-CD2 3.96Å; Q229-Y296 HydrophobicContact CB-CE2 4Å; C230-Y296 WeakPolarHBondContact CA-O 3.46Å; C230-Y296 WeakPolarHBondContact CB-O 3.48Å; C230-Y296 PolarHBondContact N-O 3.27Å; H231-Y296 PolarHBondContact ND1-OH 2.62Å; Y296-T298 PolarHBondContact O-N 2.8Å
297D86.2Confident95.7Very high28 Ų2814.4 Ų14.415%0.158%0.08CC..THydrogen-bonded Turntrans-72.7-5.817668.6-7.6000113.9L33 T235 T295 C299L33-D297 HydrophobicContact CD1-CB 3.77Å; T235-D297 HydrophobicContact CG2-CB 3.82Å; T295-D297 VanDerWaalsContact C-N 3.31Å; T295-D297 VanDerWaalsContact CB-OD1 3.25Å; T295-D297 WeakPolarHBondContact CB-OD1 3.46Å; T295-D297 PolarHBondContact O-N 2.9Å; T295-D297 PolarHBondContact OG1-OD1 2.82Å; D297-C299 PolarHBondContact O-N 3Å; D297-C299 WeakPolarHBondContact OD1-CB 3.31Å; D297-C299 PolarHBondContact OD1-N 3.4Å; D297-C299 WeakPolarHBondContact OD2-CB 3.37Å; D297-C299 PolarHBondContact OD2-SG 3.06Å
298T90.2Very high95.7Very high0 Ų017.9 Ų17.90%09%0.092CC..SBendtrans63.117.1-179.3-40.90000112.9S228 A253 L258 F294 T295 Y296 T315S228-T298 WeakPolarHBondContact CB-OG1 3.47Å; A253-T298 HydrophobicContact CB-CG2 4.46Å; L258-T298 HydrophobicContact CD1-CG2 4.26Å; F294-T298 HydrophobicContact CD1-CG2 3.51Å; F294-T298 HydrophobicContact CD2-CG2 4.44Å; F294-T298 HydrophobicContact CE1-CG2 3.53Å; F294-T298 HydrophobicContact CE2-CG2 4.42Å; F294-T298 HydrophobicContact CG-CG2 4Å; F294-T298 HydrophobicContact CZ-CG2 4Å; T295-T298 WeakPolarHBondContact O-CA 3.35Å; T295-T298 PolarHBondContact O-N 2.89Å; Y296-T298 PolarHBondContact O-N 2.8Å; T298-T315 HydrophobicContact CG2-CG2 4.27Å; T298-T315 WeakPolarHBondContact O-CB 3.38Å; T298-T315 VanDerWaalsContact O-CG2 3.31Å; T298-T315 WeakPolarHBondContact O-CG2 3.25Å; T298-T315 PolarHBondContact O-OG1 3.24Å
299C89.2Confident95.7Very high13 Ų1315.3 Ų15.39%0.0888%0.081CC..SBendtrans-75.6-29.1177.4-69.40000112.8T295 D297 T315 I359T295-C299 PolarHBondContact OG1-N 2.81Å; D297-C299 PolarHBondContact O-N 3Å; D297-C299 WeakPolarHBondContact OD1-CB 3.31Å; D297-C299 PolarHBondContact OD1-N 3.4Å; D297-C299 WeakPolarHBondContact OD2-CB 3.37Å; D297-C299 PolarHBondContact OD2-SG 3.06Å; C299-T315 VanDerWaalsContact C-OG1 3.29Å; C299-T315 PolarHBondContact O-N 3.43Å; C299-T315 PolarHBondContact O-OG1 3.14Å; C299-I359 HydrophobicContact CB-CD1 3.76Å
300L92.9Very high95.7Very high7 Ų715.3 Ų15.34%0.0378%0.081CC..EExtended strand (participates in β ladder)trans-122.3151.4-179.5-64.5178.5000111.9F294 T295 V312 W313 T315 L321 F336 I359F294-L300 CarbonylContact C-O 3.55Å; F294-L300 WeakPolarHBondContact CA-O 3.4Å; T295-L300 HydrophobicContact CG2-CB 3.7Å; T295-L300 HydrophobicContact CG2-CD1 4.23Å; T295-L300 HydrophobicContact CG2-CG 4.37Å; T295-L300 PolarHBondContact N-O 2.92Å; T295-L300 PolarHBondContact OG1-N 2.89Å; T295-L300 PolarHBondContact OG1-O 3.44Å; L300-V312 HydrophobicContact CB-CG1 4.35Å; L300-V312 HydrophobicContact CD1-CG1 4.09Å; L300-V312 HydrophobicContact CD2-CG1 4.01Å; L300-V312 HydrophobicContact CG-CG1 4.4Å; L300-W313 VanDerWaalsContact CA-O 3.31Å; L300-W313 WeakPolarHBondContact CA-O 3.41Å; L300-W313 WeakPolarHBondContact CD2-O 3.44Å; L300-T315 PolarHBondContact N-OG1 2.76Å; L300-L321 HydrophobicContact CD2-CD1 3.5Å; L300-L321 VanDerWaalsContact CD2-CD1 3.5Å; L300-F336 HydrophobicContact CB-CZ 3.97Å; L300-F336 HydrophobicContact CD1-CE1 4.37Å; L300-I359 HydrophobicContact CD1-CG2 4.1Å; L300-I359 HydrophobicContact CD2-CG2 3.45Å; L300-I359 VanDerWaalsContact CD2-CG2 3.45Å; L300-I359 HydrophobicContact CG-CG2 3.93Å
301V96Very high95.7Very high0 Ų015.8 Ų15.80%08%0.08CC..EExtended strand (participates in β ladder)trans-118.8138.2164.7176.60000108.1L260 L270 L282 S293 F294 T303 V312 W313L260-V301 HydrophobicContact CD1-CG1 3.65Å; L260-V301 HydrophobicContact CD1-CG2 4.28Å; L260-V301 HydrophobicContact CD2-CG1 4.25Å; L270-V301 HydrophobicContact CD1-CG2 4.44Å; L270-V301 HydrophobicContact CD2-CG2 4.02Å; L282-V301 HydrophobicContact CD1-CB 4.42Å; L282-V301 HydrophobicContact CD1-CG1 4.14Å; S293-V301 CarbonylContact O-C 3.52Å; S293-V301 WeakPolarHBondContact O-CA 3.37Å; F294-V301 HydrophobicContact CD1-CG2 3.47Å; F294-V301 VanDerWaalsContact CD1-CG2 3.47Å; F294-V301 HydrophobicContact CE1-CG2 3.37Å; F294-V301 HydrophobicContact CG-CG2 4.48Å; F294-V301 HydrophobicContact CZ-CG2 4.35Å; V301-T303 HydrophobicContact CG1-CG2 3.89Å; V301-V312 CarbonylContact O-C 3.58Å; V301-V312 VanDerWaalsContact O-CA 3.27Å; V301-V312 WeakPolarHBondContact O-CA 3.27Å; V301-W313 HydrophobicContact CB-CB 4.27Å; V301-W313 PolarHBondContact N-O 3.34Å; V301-W313 PolarHBondContact O-N 2.89Å
302A97.9Very high95.6Very high0 Ų015.4 Ų15.40%08%0.077CC..EExtended strand (participates in β ladder)trans-111.6141.1166.800000109.7A292 S293 R311 V334 F336 L343A292-A302 CarbonylContact C-O 3.51Å; A292-A302 VanDerWaalsContact CA-O 3.23Å; A292-A302 WeakPolarHBondContact CA-O 3.31Å; S293-A302 PolarHBondContact N-O 2.96Å; S293-A302 PolarHBondContact O-N 2.82Å; A302-R311 CarbonylContact C-O 3.55Å; A302-R311 VanDerWaalsContact CA-O 3.28Å; A302-R311 WeakPolarHBondContact CA-O 3.46Å; A302-V334 HydrophobicContact CB-CG1 4.32Å; A302-V334 HydrophobicContact CB-CG2 3.83Å; A302-F336 HydrophobicContact CB-CD2 4.17Å; A302-F336 HydrophobicContact CB-CE2 3.33Å; A302-F336 HydrophobicContact CB-CZ 3.61Å; A302-L343 HydrophobicContact CB-CD1 3.4Å
303T98.7Very high95.6Very high0 Ų015.1 Ų15.10%07%0.073CC..EExtended strand (participates in β ladder)trans-133.8130.2178.1610000109.5V268 H285 A291 A292 V301 V310 R311 W313V268-T303 HydrophobicContact CB-CG2 4.08Å; V268-T303 HydrophobicContact CG1-CG2 4.13Å; V268-T303 HydrophobicContact CG2-CG2 3.49Å; V268-T303 VanDerWaalsContact CG2-CG2 3.49Å; H285-T303 PolarHBondContact CD2-OG1 3.15Å; H285-T303 PolarHBondContact NE2-O 2.74Å; H285-T303 PolarHBondContact NE2-OG1 3.36Å; A291-T303 WeakPolarHBondContact O-CA 3.4Å; A292-T303 HydrophobicContact CB-CG2 4.13Å; V301-T303 HydrophobicContact CG1-CG2 3.89Å; T303-V310 CarbonylContact O-C 3.49Å; T303-V310 WeakPolarHBondContact O-CA 3.21Å; T303-R311 PolarHBondContact N-O 3.15Å; T303-R311 PolarHBondContact O-N 3.17Å; T303-W313 PolarHBondContact OG1-NE1 2.87Å
304A98.8Very high95.4Very high0 Ų016 Ų160%08%0.077CC..EExtended strand (participates in β ladder)trans-103.8150172.400000110V289 S290 A291 V310 V331 V334V289-A304 WeakPolarHBondContact CA-O 3.27Å; V289-A304 WeakPolarHBondContact CG1-O 3.45Å; S290-A304 PolarHBondContact N-O 3.41Å; S290-A304 VanDerWaalsContact OG-C 3.29Å; S290-A304 WeakPolarHBondContact OG-CB 3.39Å; S290-A304 PolarHBondContact OG-O 2.94Å; A291-A304 HydrophobicContact CB-CB 4.34Å; A291-A304 PolarHBondContact O-N 3.1Å; A304-V310 HydrophobicContact CB-CG2 4.44Å; A304-V331 HydrophobicContact CB-CB 3.96Å; A304-V331 HydrophobicContact CB-CG1 3.49Å; A304-V331 VanDerWaalsContact CB-CG1 3.49Å; A304-V334 HydrophobicContact CB-CB 3.83Å; A304-V334 HydrophobicContact CB-CG1 3.74Å
305S98.8Very high95.3Very high0 Ų015.8 Ų15.80%08%0.076CC..EExtended strand (participates in β ladder)trans-147.8157.1-176.9174.10000112.4H285 A287 E288 D307 K308 T309 V331H285-S305 VanDerWaalsContact CE1-CB 3.43Å; H285-S305 WeakPolarHBondContact CE1-CB 3.25Å; H285-S305 WeakPolarHBondContact ND1-CB 3.32Å; A287-S305 PolarHBondContact O-OG 2.98Å; A287-S305 VanDerWaalsContact O-OG 3.07Å; E288-S305 WeakPolarHBondContact O-CA 3.45Å; E288-S305 VanDerWaalsContact O-CB 3.27Å; E288-S305 WeakPolarHBondContact O-CB 3.33Å; E288-S305 PolarHBondContact O-OG 3.06Å; S305-D307 WeakPolarHBondContact CB-OD1 3.28Å; S305-D307 PolarHBondContact O-N 2.89Å; S305-D307 VanDerWaalsContact O-N 3.15Å; S305-D307 PolarHBondContact OG-N 3.41Å; S305-D307 PolarHBondContact OG-OD1 3.25Å; S305-K308 PolarHBondContact O-N 3.32Å; S305-T309 PolarHBondContact N-O 2.8Å; S305-V331 CarbonylContact C-O 3.55Å; S305-V331 PolarHBondContact O-N 2.59Å
306M98.8Very high95.1Very high41 Ų4121.2 Ų21.220%0.20210%0.096CC..THydrogen-bonded Turntrans-62.3-12.7168.4-51.2-43.8-166.300112.3A287 E288 K308 E330 L332A287-M306 HydrophobicContact CB-CB 3.99Å; E288-M306 HydrophobicContact CB-CG 4.03Å; E288-M306 PolarHBondContact O-N 3.29Å; M306-K308 PolarHBondContact O-N 2.58Å; M306-E330 HydrophobicContact CB-CB 4.4Å; M306-E330 HydrophobicContact CB-CG 3.91Å; M306-E330 HydrophobicContact CG-CG 4.44Å; M306-E330 HydrophobicContact SD-CB 3.72Å; M306-E330 HydrophobicContact SD-CG 4.03Å; M306-L332 HydrophobicContact CE-CD2 4.03Å; M306-L332 HydrophobicContact SD-CD2 3.96Å
307D98.7Very high95.3Very high31 Ų3121.7 Ų21.717%0.16610%0.102CC..THydrogen-bonded Turntrans-72.88.1171.980.7-0.6000114.2H285 A286 A287 S305 T309 R311H285-D307 VanDerWaalsContact CA-OD2 3.24Å; H285-D307 WeakPolarHBondContact CA-OD2 3.32Å; H285-D307 IonicContact CE1-OD1 3.12Å; H285-D307 IonicContact CG-OD2 3.83Å; H285-D307 VanDerWaalsContact ND1-CG 3.3Å; H285-D307 IonicContact ND1-OD1 3.56Å; H285-D307 PolarHBondContact ND1-OD1 3.05Å; H285-D307 VanDerWaalsContact ND1-OD1 3.12Å; H285-D307 IonicContact ND1-OD2 2.88Å; H285-D307 PolarHBondContact ND1-OD2 2.81Å; A286-D307 HydrophobicContact CB-CB 4.07Å; A286-D307 PolarHBondContact N-OD2 2.92Å; A287-D307 HydrophobicContact CB-CB 3.97Å; S305-D307 WeakPolarHBondContact CB-OD1 3.28Å; S305-D307 PolarHBondContact O-N 2.89Å; S305-D307 VanDerWaalsContact O-N 3.15Å; S305-D307 PolarHBondContact OG-N 3.41Å; S305-D307 PolarHBondContact OG-OD1 3.25Å; D307-T309 PolarHBondContact O-N 3.4Å; D307-T309 WeakPolarHBondContact OD1-CB 3.27Å; D307-T309 PolarHBondContact OD1-N 2.88Å; D307-T309 PolarHBondContact OD1-OG1 3.33Å; D307-T309 PolarHBondContact OD2-OG1 3.23Å; D307-R311 IonicContact OD2-NH2 3.73Å
308K98.8Very high95.6Very high90 Ų9021 Ų2139%0.39110%0.103SC..SBendtrans71.314.3176.8-41.6-173.9173.8-162.10114.1S305 M306 Q328 D329S305-K308 PolarHBondContact O-N 3.32Å; M306-K308 PolarHBondContact O-N 2.58Å; K308-Q328 PolarHBondContact NZ-O 2.88Å; K308-D329 WeakPolarHBondContact CB-O 3.17Å; K308-D329 WeakPolarHBondContact CG-O 3.24Å
309T98.8Very high95.8Very high18 Ų1829.8 Ų29.811%0.1114%0.136CC..  trans-120.8155.9-177.7760000112.8H285 S305 D307 L323 T325H285-T309 PolarHBondContact CE1-OG1 3.26Å; H285-T309 PolarHBondContact ND1-OG1 2.89Å; S305-T309 PolarHBondContact N-O 2.8Å; D307-T309 PolarHBondContact O-N 3.4Å; D307-T309 WeakPolarHBondContact OD1-CB 3.27Å; D307-T309 PolarHBondContact OD1-N 2.88Å; D307-T309 PolarHBondContact OD1-OG1 3.33Å; D307-T309 PolarHBondContact OD2-OG1 3.23Å; T309-L323 HydrophobicContact CG2-CD1 4.02Å; T309-T325 HydrophobicContact CG2-CG2 4.31Å
310V98.8Very high96.2Very high1 Ų132.8 Ų32.81%0.00615%0.148CC..EExtended strand (participates in β ladder)trans-111.3135.9161.9175.50000108.4T303 A304 L324 V331 V334 L343T303-V310 CarbonylContact O-C 3.49Å; T303-V310 WeakPolarHBondContact O-CA 3.21Å; A304-V310 HydrophobicContact CB-CG2 4.44Å; V310-L324 HydrophobicContact CB-CB 4.12Å; V310-L324 HydrophobicContact CB-CD1 4.25Å; V310-L324 HydrophobicContact CB-CG 4.45Å; V310-L324 HydrophobicContact CG1-CD1 4.01Å; V310-L324 PolarHBondContact N-O 2.92Å; V310-L324 PolarHBondContact O-N 3.46Å; V310-V331 HydrophobicContact CG2-CG1 3.8Å; V310-V331 HydrophobicContact CG2-CG2 4.39Å; V310-V334 HydrophobicContact CG1-CG2 3.93Å; V310-V334 HydrophobicContact CG2-CG2 4.46Å; V310-L343 HydrophobicContact CG1-CD1 4.09Å; V310-L343 HydrophobicContact CG1-CD2 4.11Å
311R98.5Very high96.3Very high30 Ų3035.6 Ų35.611%0.11316%0.163CC..EExtended strand (participates in β ladder)trans-115.4140.8173.6-68.3169.8-172.1-137.810.5110.5G284 H285 A302 T303 D307 W313 Q320 H322 L323G284-R311 PolarHBondContact O-NH1 2.73Å; G284-R311 PolarHBondContact O-NH2 3.49Å; H285-R311 PolarHBondContact ND1-NE 3Å; A302-R311 CarbonylContact C-O 3.55Å; A302-R311 VanDerWaalsContact CA-O 3.28Å; A302-R311 WeakPolarHBondContact CA-O 3.46Å; T303-R311 PolarHBondContact N-O 3.15Å; T303-R311 PolarHBondContact O-N 3.17Å; D307-R311 IonicContact OD2-NH2 3.73Å; R311-W313 HydrophobicContact CB-CZ2 3.61Å; R311-W313 VanDerWaalsContact CD-CZ2 3.43Å; R311-W313 HydrophobicContact CG-CZ2 4.15Å; R311-W313 PolarHBondContact O-NE1 3.31Å; R311-Q320 HydrophobicContact CB-CG 4.44Å; R311-Q320 VanDerWaalsContact CD-OE1 3.26Å; R311-H322 WeakPolarHBondContact CA-O 3.14Å; R311-L323 HydrophobicContact CG-CD1 3.62Å
312V97.6Very high96.3Very high0 Ų037.8 Ų37.80%017%0.173CC..EExtended strand (participates in β ladder)trans-114.5129.5175.2-174.50000108.5L300 V301 L321 H322 L324 L343 V357L300-V312 HydrophobicContact CB-CG1 4.35Å; L300-V312 HydrophobicContact CD1-CG1 4.09Å; L300-V312 HydrophobicContact CD2-CG1 4.01Å; L300-V312 HydrophobicContact CG-CG1 4.4Å; V301-V312 CarbonylContact O-C 3.58Å; V301-V312 VanDerWaalsContact O-CA 3.27Å; V301-V312 WeakPolarHBondContact O-CA 3.27Å; V312-L321 PolarHBondContact O-N 3.28Å; V312-H322 HydrophobicContact CB-CB 4.13Å; V312-H322 HydrophobicContact CG2-CB 4.42Å; V312-H322 PolarHBondContact N-O 2.92Å; V312-H322 PolarHBondContact O-N 3.37Å; V312-H322 VanDerWaalsContact O-N 3.13Å; V312-L324 HydrophobicContact CG2-CD1 4.01Å; V312-L324 HydrophobicContact CG2-CG 4.36Å; V312-L343 HydrophobicContact CG2-CD1 4Å; V312-V357 HydrophobicContact CG2-CG1 4.3Å
313W96Very high96.2Very high6 Ų641.6 Ų41.62%0.02319%0.193CC..EExtended strand (participates in β ladder)trans-123.6145.2-172.1-42.680.5000110.1L282 L300 V301 T303 R311 R319 Q320L282-W313 HydrophobicContact CB-CD2 4.08Å; L282-W313 HydrophobicContact CB-CE3 4.01Å; L282-W313 HydrophobicContact CB-CH2 4.29Å; L282-W313 HydrophobicContact CB-CZ2 4.32Å; L282-W313 HydrophobicContact CB-CZ3 4.12Å; L282-W313 HydrophobicContact CD1-CB 4.15Å; L282-W313 HydrophobicContact CD1-CD2 4.11Å; L282-W313 HydrophobicContact CD1-CG 3.86Å; L282-W313 HydrophobicContact CD2-CE3 4.27Å; L282-W313 HydrophobicContact CG-CD2 4.47Å; L300-W313 VanDerWaalsContact CA-O 3.31Å; L300-W313 WeakPolarHBondContact CA-O 3.41Å; L300-W313 WeakPolarHBondContact CD2-O 3.44Å; V301-W313 HydrophobicContact CB-CB 4.27Å; V301-W313 PolarHBondContact N-O 3.34Å; V301-W313 PolarHBondContact O-N 2.89Å; T303-W313 PolarHBondContact OG1-NE1 2.87Å; R311-W313 HydrophobicContact CB-CZ2 3.61Å; R311-W313 VanDerWaalsContact CD-CZ2 3.43Å; R311-W313 HydrophobicContact CG-CZ2 4.15Å; R311-W313 PolarHBondContact O-NE1 3.31Å; W313-R319 CarbonylContact C-O 3.49Å; W313-R319 WeakPolarHBondContact CA-O 3.34Å; W313-Q320 HydrophobicContact CD2-CB 4.34Å; W313-Q320 HydrophobicContact CD2-CG 4.47Å; W313-Q320 HydrophobicContact CE3-CB 3.65Å; W313-Q320 HydrophobicContact CE3-CG 4.2Å; W313-Q320 HydrophobicContact CH2-CB 4.34Å; W313-Q320 HydrophobicContact CH2-CG 4.45Å; W313-Q320 HydrophobicContact CZ3-CB 3.65Å; W313-Q320 HydrophobicContact CZ3-CG 4.2Å
314D92.7Very high96.2Very high28 Ų2842.1 Ų42.115%0.1520%0.196CC..EExtended strand (participates in β ladder)trans-79.9118.1168.3175.3-76000108.9R316 T317 G318 R319 L321D314-R316 VanDerWaalsContact C-N 3.25Å; D314-R316 PolarHBondContact O-N 3.49Å; D314-R316 WeakPolarHBondContact OD1-CA 3.45Å; D314-R316 WeakPolarHBondContact OD1-CB 3.33Å; D314-R316 PolarHBondContact OD1-N 2.99Å; D314-T317 WeakPolarHBondContact CB-OG1 3.33Å; D314-T317 VanDerWaalsContact CG-OG1 3.27Å; D314-T317 PolarHBondContact O-N 3.23Å; D314-T317 WeakPolarHBondContact OD1-CB 3.31Å; D314-T317 WeakPolarHBondContact OD1-CG2 3.38Å; D314-T317 PolarHBondContact OD1-N 3.44Å; D314-T317 PolarHBondContact OD1-OG1 2.78Å; D314-G318 WeakPolarHBondContact O-CA 3.4Å; D314-G318 PolarHBondContact O-N 3.15Å; D314-R319 PolarHBondContact N-O 2.93Å; D314-L321 HydrophobicContact CB-CD1 3.94Å; D314-L321 HydrophobicContact CB-CD2 4.01Å; D314-L321 HydrophobicContact CB-CG 3.93Å
315T92.2Very high96.2Very high2 Ų246.2 Ų46.21%0.01222%0.221CC..THydrogen-bonded Turntrans-61.2-34-175.4-57.80000112.8V250 L258 L270 H280 F294 T298 C299 L300V250-T315 HydrophobicContact CG1-CG2 4.42Å; L258-T315 HydrophobicContact CD1-CG2 3.59Å; L270-T315 HydrophobicContact CD1-CG2 3.94Å; H280-T315 PolarHBondContact CD2-O 3.11Å; H280-T315 VanDerWaalsContact CD2-O 3.25Å; H280-T315 PolarHBondContact NE2-O 2.78Å; F294-T315 HydrophobicContact CE1-CG2 3.83Å; T298-T315 HydrophobicContact CG2-CG2 4.27Å; T298-T315 WeakPolarHBondContact O-CB 3.38Å; T298-T315 VanDerWaalsContact O-CG2 3.31Å; T298-T315 WeakPolarHBondContact O-CG2 3.25Å; T298-T315 PolarHBondContact O-OG1 3.24Å; C299-T315 VanDerWaalsContact C-OG1 3.29Å; C299-T315 PolarHBondContact O-N 3.43Å; C299-T315 PolarHBondContact O-OG1 3.14Å; L300-T315 PolarHBondContact N-OG1 2.76Å
316R88.9Confident96.1Very high118 Ų11847.4 Ų47.445%0.44523%0.233SC..THydrogen-bonded Turntrans-76.4-34.5-174.3176.9-174.269.577.92.8112.6V250 H280 D314V250-R316 HydrophobicContact CB-CB 4.11Å; V250-R316 HydrophobicContact CB-CG 3.98Å; V250-R316 HydrophobicContact CG1-CB 4.21Å; V250-R316 HydrophobicContact CG2-CG 4.39Å; H280-R316 PolarHBondContact NE2-O 2.79Å; D314-R316 VanDerWaalsContact C-N 3.25Å; D314-R316 PolarHBondContact O-N 3.49Å; D314-R316 WeakPolarHBondContact OD1-CA 3.45Å; D314-R316 WeakPolarHBondContact OD1-CB 3.33Å; D314-R316 PolarHBondContact OD1-N 2.99Å
317T91.9Very high96.1Very high42 Ų4246 Ų4626%0.25823%0.226SC..THydrogen-bonded Turntrans-104.5-15.8-17561.60000112.7D314 R319D314-T317 WeakPolarHBondContact CB-OG1 3.33Å; D314-T317 VanDerWaalsContact CG-OG1 3.27Å; D314-T317 PolarHBondContact O-N 3.23Å; D314-T317 WeakPolarHBondContact OD1-CB 3.31Å; D314-T317 WeakPolarHBondContact OD1-CG2 3.38Å; D314-T317 PolarHBondContact OD1-N 3.44Å; D314-T317 PolarHBondContact OD1-OG1 2.78Å; T317-R319 PolarHBondContact O-N 2.7Å; T317-R319 WeakPolarHBondContact OG1-CB 3.16Å; T317-R319 PolarHBondContact OG1-N 3.04Å
318G93.3Very high96.1Very high15 Ų1551.1 Ų51.116%0.15525%0.249CC..  trans6611.1-171.100000113.6D314D314-G318 WeakPolarHBondContact O-CA 3.4Å; D314-G318 PolarHBondContact O-N 3.15Å
319R95.4Very high96.1Very high184 Ų18450 Ų5069%0.69425%0.247SC*.  trans-84.4138.4-177.5-68.4-177.2177.1-173.6-0.5110.7W313 D314 T317 L321W313-R319 CarbonylContact C-O 3.49Å; W313-R319 WeakPolarHBondContact CA-O 3.34Å; D314-R319 PolarHBondContact N-O 2.93Å; T317-R319 PolarHBondContact O-N 2.7Å; T317-R319 WeakPolarHBondContact OG1-CB 3.16Å; T317-R319 PolarHBondContact OG1-N 3.04Å; R319-L321 PolarHBondContact O-N 3.28Å
320Q96.2Very high96.1Very high75 Ų7552.9 Ų52.935%0.3526%0.26SS..EExtended strand (participates in β ladder)trans-65.6123167.2-166.4-175.3-73.500109.3R311 W313R311-Q320 HydrophobicContact CB-CG 4.44Å; R311-Q320 VanDerWaalsContact CD-OE1 3.26Å; W313-Q320 HydrophobicContact CD2-CB 4.34Å; W313-Q320 HydrophobicContact CD2-CG 4.47Å; W313-Q320 HydrophobicContact CE3-CB 3.65Å; W313-Q320 HydrophobicContact CE3-CG 4.2Å; W313-Q320 HydrophobicContact CH2-CB 4.34Å; W313-Q320 HydrophobicContact CH2-CG 4.45Å; W313-Q320 HydrophobicContact CZ3-CB 3.65Å; W313-Q320 HydrophobicContact CZ3-CG 4.2Å
321L95Very high96.1Very high67 Ų6752.9 Ų52.935%0.35126%0.259SS..EExtended strand (participates in β ladder)trans-91.1-44.7173.9-62.9-178.4000111L300 V312 D314 R319 I359L300-L321 HydrophobicContact CD2-CD1 3.5Å; L300-L321 VanDerWaalsContact CD2-CD1 3.5Å; V312-L321 PolarHBondContact O-N 3.28Å; D314-L321 HydrophobicContact CB-CD1 3.94Å; D314-L321 HydrophobicContact CB-CD2 4.01Å; D314-L321 HydrophobicContact CB-CG 3.93Å; R319-L321 PolarHBondContact O-N 3.28Å; L321-I359 HydrophobicContact CD1-CG2 3.94Å
322H95.8Very high96.1Very high45 Ų4553 Ų5321%0.20826%0.262CS..EExtended strand (participates in β ladder)trans-138144.1-174-53.8-52.3000111.9R311 V312 L324 G365 A366R311-H322 WeakPolarHBondContact CA-O 3.14Å; V312-H322 HydrophobicContact CB-CB 4.13Å; V312-H322 HydrophobicContact CG2-CB 4.42Å; V312-H322 PolarHBondContact N-O 2.92Å; V312-H322 PolarHBondContact O-N 3.37Å; V312-H322 VanDerWaalsContact O-N 3.13Å; H322-L324 HydrophobicContact CB-CD2 3.97Å; H322-G365 WeakPolarHBondContact NE2-CA 3.26Å; H322-A366 HydrophobicContact CB-CB 3.96Å
323L97.2Very high96.1Very high81 Ų8153.6 Ų53.642%0.42427%0.266SS..EExtended strand (participates in β ladder)trans-113.8112.1165.9178.267000106.9T309 R311 T325T309-L323 HydrophobicContact CG2-CD1 4.02Å; R311-L323 HydrophobicContact CG-CD1 3.62Å; L323-T325 HydrophobicContact CD2-CG2 4.1Å; L323-T325 HydrophobicContact CG-CG2 3.86Å
324L98Very high96.2Very high10 Ų1053.6 Ų53.65%0.05227%0.266CS..EExtended strand (participates in β ladder)trans-96.8118.8179.7-43.9-179.1000108.1V310 V312 H322 L343 W355 V357 A366V310-L324 HydrophobicContact CB-CB 4.12Å; V310-L324 HydrophobicContact CB-CD1 4.25Å; V310-L324 HydrophobicContact CB-CG 4.45Å; V310-L324 HydrophobicContact CG1-CD1 4.01Å; V310-L324 PolarHBondContact N-O 2.92Å; V310-L324 PolarHBondContact O-N 3.46Å; V312-L324 HydrophobicContact CG2-CD1 4.01Å; V312-L324 HydrophobicContact CG2-CG 4.36Å; H322-L324 HydrophobicContact CB-CD2 3.97Å; L324-L343 HydrophobicContact CD1-CD1 4.34Å; L324-L343 HydrophobicContact CD1-CD2 4.02Å; L324-W355 HydrophobicContact CB-CZ2 4.12Å; L324-W355 HydrophobicContact CD1-CB 4.4Å; L324-W355 HydrophobicContact CD1-CD2 3.9Å; L324-W355 HydrophobicContact CD1-CE3 4.23Å; L324-W355 HydrophobicContact CD1-CG 3.97Å; L324-V357 HydrophobicContact CD1-CG1 4.48Å; L324-A366 HydrophobicContact CD2-CB 3.43Å; L324-A366 VanDerWaalsContact CD2-CB 3.43Å
325T97.8Very high96.5Very high86 Ų8653.6 Ų53.653%0.52827%0.267SS..  trans-119.3170.5-175.261.10000112T309 L323 R353T309-T325 HydrophobicContact CG2-CG2 4.31Å; L323-T325 HydrophobicContact CD2-CG2 4.1Å; L323-T325 HydrophobicContact CG-CG2 3.86Å; T325-R353 PolarHBondContact O-NH1 2.95Å
326G97.5Very high96.7Very high25 Ų2554.2 Ų54.226%0.25827%0.27SS..  trans116.5-10.2165.100000114.1Q328 R353G326-Q328 PolarHBondContact O-NE2 3.4Å; G326-R353 PolarHBondContact O-NH1 3.38Å; G326-R353 PolarHBondContact O-NH2 2.76Å
327H98.6Very high96.9Very high12 Ų1249 Ų496%0.05625%0.251CS..  trans-55.4141.2159.4-82.7-60.3000109.5V331 S345 S347 D349 T351H327-V331 HydrophobicContact CB-CG2 4.16Å; H327-S345 PolarHBondContact CD2-OG 2.98Å; H327-S345 PolarHBondContact NE2-OG 3.29Å; H327-S347 WeakPolarHBondContact CE1-CB 3.31Å; H327-S347 WeakPolarHBondContact ND1-CB 3.28Å; H327-D349 VanDerWaalsContact CA-OD2 3.22Å; H327-D349 WeakPolarHBondContact CA-OD2 3.39Å; H327-D349 IonicContact CE1-OD1 3.58Å; H327-D349 IonicContact CG-OD2 2.85Å; H327-D349 IonicContact ND1-OD1 3.41Å; H327-D349 PolarHBondContact ND1-OD1 2.84Å; H327-D349 IonicContact ND1-OD2 2.67Å; H327-D349 PolarHBondContact ND1-OD2 2.9Å; H327-T351 PolarHBondContact CE1-OG1 3.07Å; H327-T351 PolarHBondContact ND1-OG1 3.21Å
328Q98.5Very high96.8Very high139 Ų13948.6 Ų48.665%0.6525%0.249SC*.SBendtrans-94.4-11.2-176.8-60.8-55.4-56.300112.4K308 G326 D349K308-Q328 PolarHBondContact NZ-O 2.88Å; G326-Q328 PolarHBondContact O-NE2 3.4Å; Q328-D349 HydrophobicContact CB-CB 4.1Å; Q328-D349 PolarHBondContact N-OD2 2.8Å
329D98.7Very high96.5Very high66 Ų6648.8 Ų48.835%0.35325%0.248SC..SBendtrans-140.1-178.2177.7-139-29000111.4K308 S347 A348 D349K308-D329 WeakPolarHBondContact CB-O 3.17Å; K308-D329 WeakPolarHBondContact CG-O 3.24Å; D329-S347 PolarHBondContact O-OG 3.13Å; D329-A348 HydrophobicContact CB-CB 3.94Å; D329-D349 HydrophobicContact CB-CB 3.85Å
330E98.8Very high96.2Very high79 Ų7940.4 Ų40.437%0.36922%0.218SC..  trans-47.3136.5180-64179.4167.800112M306 L332 S347 A348M306-E330 HydrophobicContact CB-CB 4.4Å; M306-E330 HydrophobicContact CB-CG 3.91Å; M306-E330 HydrophobicContact CG-CG 4.44Å; M306-E330 HydrophobicContact SD-CB 3.72Å; M306-E330 HydrophobicContact SD-CG 4.03Å; E330-L332 HydrophobicContact CB-CD2 4.07Å; E330-S347 CarbonylContact O-C 3.49Å; E330-S347 WeakPolarHBondContact O-CA 3.44Å; E330-S347 VanDerWaalsContact O-CB 3.26Å; E330-S347 WeakPolarHBondContact O-CB 3.43Å; E330-S347 PolarHBondContact O-OG 3.4Å; E330-A348 HydrophobicContact CB-CB 4.23Å; E330-A348 PolarHBondContact O-N 2.93Å
331V98.9Very high95.8Very high0 Ų040.7 Ų40.70%022%0.216CC..EExtended strand (participates in β ladder)trans-90.8119.6171.9-170.90000107.1S290 A304 S305 V310 H327 A346S290-V331 WeakPolarHBondContact CB-O 3.47Å; S290-V331 PolarHBondContact OG-O 3.09Å; A304-V331 HydrophobicContact CB-CB 3.96Å; A304-V331 HydrophobicContact CB-CG1 3.49Å; A304-V331 VanDerWaalsContact CB-CG1 3.49Å; S305-V331 CarbonylContact C-O 3.55Å; S305-V331 PolarHBondContact O-N 2.59Å; V310-V331 HydrophobicContact CG2-CG1 3.8Å; V310-V331 HydrophobicContact CG2-CG2 4.39Å; H327-V331 HydrophobicContact CB-CG2 4.16Å; V331-A346 CarbonylContact C-O 3.59Å; V331-A346 WeakPolarHBondContact CA-O 3.28Å; V331-A346 VanDerWaalsContact CG1-O 3.27Å; V331-A346 WeakPolarHBondContact CG1-O 3.23Å
332L98.7Very high95.7Very high32 Ų3239.4 Ų39.417%0.16821%0.207CC..EExtended strand (participates in β ladder)trans-97.2-25.3-170-58.6-177.8000113M306 E330 A346 A348 E378M306-L332 HydrophobicContact CE-CD2 4.03Å; M306-L332 HydrophobicContact SD-CD2 3.96Å; E330-L332 HydrophobicContact CB-CD2 4.07Å; L332-A346 PolarHBondContact N-O 2.76Å; L332-A348 HydrophobicContact CD1-CB 4.17Å; L332-A348 HydrophobicContact CG-CB 4.43Å; L332-E378 HydrophobicContact CD1-CB 4.41Å
333D98.7Very high95.8Very high14 Ų1437.3 Ų37.38%0.07520%0.197CC..EExtended strand (participates in β ladder)trans-152.2151.8-178.6-158.635000111.3S345 A346 K381 V382D333-S345 VanDerWaalsContact O-CA 3.25Å; D333-S345 WeakPolarHBondContact O-CA 3.28Å; D333-S345 WeakPolarHBondContact O-CB 3.29Å; D333-A346 HydrophobicContact CB-CB 4.29Å; D333-A346 PolarHBondContact N-O 3.1Å; D333-A346 PolarHBondContact O-N 2.86Å; D333-K381 HydrophobicContact CB-CD 4.27Å; D333-K381 IonicContact OD1-NZ 3.71Å; D333-K381 PolarHBondContact OD1-NZ 2.95Å; D333-K381 WeakPolarHBondContact OD2-CA 3.17Å; D333-K381 WeakPolarHBondContact OD2-CD 3.13Å; D333-K381 IonicContact OD2-NZ 3.98Å; D333-V382 HydrophobicContact CB-CG1 4.14Å; D333-V382 PolarHBondContact OD2-N 3.3Å
334V98.5Very high95.9Very high5 Ų533.4 Ų33.43%0.0318%0.177CC..EExtended strand (participates in β ladder)trans-146.4142.4175.265.80000110.9A291 A302 A304 V310 L343 A344A291-V334 HydrophobicContact CB-CG1 4.05Å; A302-V334 HydrophobicContact CB-CG1 4.32Å; A302-V334 HydrophobicContact CB-CG2 3.83Å; A304-V334 HydrophobicContact CB-CB 3.83Å; A304-V334 HydrophobicContact CB-CG1 3.74Å; V310-V334 HydrophobicContact CG1-CG2 3.93Å; V310-V334 HydrophobicContact CG2-CG2 4.46Å; V334-L343 HydrophobicContact CG2-CD1 3.91Å; V334-L343 HydrophobicContact CG2-CD2 3.79Å; V334-L343 HydrophobicContact CG2-CG 3.79Å; V334-A344 WeakPolarHBondContact CA-O 3.11Å
335T97.8Very high95.9Very high29 Ų2933 Ų3318%0.17817%0.174CC..EExtended strand (participates in β ladder)trans-150.6152.2-179.4-165.20000111.1L343 A344 V382 F384T335-L343 WeakPolarHBondContact O-CA 3.27Å; T335-A344 HydrophobicContact CG2-CB 4.29Å; T335-A344 PolarHBondContact N-O 2.91Å; T335-A344 PolarHBondContact O-N 3.44Å; T335-V382 HydrophobicContact CG2-CG1 4.04Å; T335-F384 HydrophobicContact CG2-CD2 3.79Å; T335-F384 HydrophobicContact CG2-CE2 3.99Å
336F96.3Very high96Very high14 Ų1428.9 Ų28.96%0.06115%0.149CC..EExtended strand (participates in β ladder)trans-93.8153.2167.8-73.9-84000110.5S293 F294 T295 L300 A302 R342 L343 V357S293-F336 WeakPolarHBondContact O-CE2 3.45Å; F294-F336 WeakPolarHBondContact O-CD2 3.05Å; T295-F336 HydrophobicContact CG2-CB 4.39Å; T295-F336 HydrophobicContact CG2-CD1 3.44Å; T295-F336 VanDerWaalsContact CG2-CD1 3.44Å; T295-F336 HydrophobicContact CG2-CD2 3.83Å; T295-F336 HydrophobicContact CG2-CE1 3.41Å; T295-F336 VanDerWaalsContact CG2-CE1 3.41Å; T295-F336 HydrophobicContact CG2-CE2 3.81Å; T295-F336 HydrophobicContact CG2-CG 3.63Å; T295-F336 HydrophobicContact CG2-CZ 3.62Å; L300-F336 HydrophobicContact CB-CZ 3.97Å; L300-F336 HydrophobicContact CD1-CE1 4.37Å; A302-F336 HydrophobicContact CB-CD2 4.17Å; A302-F336 HydrophobicContact CB-CE2 3.33Å; A302-F336 HydrophobicContact CB-CZ 3.61Å; F336-R342 CarbonylContact C-O 3.51Å; F336-R342 VanDerWaalsContact CA-O 3.31Å; F336-R342 WeakPolarHBondContact CA-O 3.07Å; F336-R342 WeakPolarHBondContact CD1-O 3.35Å; F336-L343 HydrophobicContact CD1-CB 4.19Å; F336-L343 HydrophobicContact CE1-CB 4.27Å; F336-L343 HydrophobicContact CE1-CD1 4.03Å; F336-L343 HydrophobicContact CZ-CD1 4.06Å; F336-V357 HydrophobicContact CD1-CG2 4.02Å; F336-V357 HydrophobicContact CE1-CG2 3.58Å
337D94.2Very high96Very high10 Ų1027.7 Ų27.75%0.05314%0.137CC..  trans-67.7163163.583.9-54.7000110.4S339 G340 R341 R342 F384D337-S339 PolarHBondContact O-N 2.88Å; D337-S339 VanDerWaalsContact O-N 3.1Å; D337-S339 PolarHBondContact OD1-OG 3.46Å; D337-S339 WeakPolarHBondContact OD2-CB 3.49Å; D337-S339 PolarHBondContact OD2-N 2.88Å; D337-S339 PolarHBondContact OD2-OG 3.49Å; D337-G340 PolarHBondContact O-N 3.42Å; D337-G340 WeakPolarHBondContact OD1-CA 3.25Å; D337-G340 PolarHBondContact OD1-N 3.43Å; D337-R341 PolarHBondContact OD1-N 2.81Å; D337-R342 HydrophobicContact CB-CB 4.05Å; D337-R342 PolarHBondContact N-O 2.85Å; D337-R342 PolarHBondContact OD1-N 2.97Å; D337-F384 VanDerWaalsContact CA-CD2 3.46Å; D337-F384 HydrophobicContact CB-CB 4.39Å; D337-F384 HydrophobicContact CB-CD1 3.84Å; D337-F384 HydrophobicContact CB-CD2 3.84Å; D337-F384 HydrophobicContact CB-CE1 3.97Å; D337-F384 HydrophobicContact CB-CE2 4Å; D337-F384 HydrophobicContact CB-CG 3.76Å; D337-F384 HydrophobicContact CB-CZ 4.06Å
338P90Very high96Very high33 Ų3327.8 Ų27.821%0.21414%0.14CC..THydrogen-bonded Turntrans-58.1-28.2-178.6-31.742.2000114.3P12 G340 S386P12-P338 HydrophobicContact CB-CB 4.42Å; P12-P338 VanDerWaalsContact CB-O 3.29Å; P12-P338 WeakPolarHBondContact CB-O 3.28Å; P12-P338 WeakPolarHBondContact CG-O 3.41Å; P338-G340 VanDerWaalsContact C-N 3.35Å; P338-S386 VanDerWaalsContact CG-O 3.31Å; P338-S386 WeakPolarHBondContact CG-O 3.19Å
339S85.7Confident96.1Very high18 Ų1823.1 Ų23.113%0.12612%0.12CC..THydrogen-bonded Turntrans-78.2-17.5175.977.20000114D337 R341D337-S339 PolarHBondContact O-N 2.88Å; D337-S339 VanDerWaalsContact O-N 3.1Å; D337-S339 PolarHBondContact OD1-OG 3.46Å; D337-S339 WeakPolarHBondContact OD2-CB 3.49Å; D337-S339 PolarHBondContact OD2-N 2.88Å; D337-S339 PolarHBondContact OD2-OG 3.49Å; S339-R341 VanDerWaalsContact C-N 3.27Å; S339-R341 PolarHBondContact OG-N 2.89Å; S339-R341 PolarHBondContact OG-NE 3.47Å; S339-R341 VanDerWaalsContact OG-NE 3.08Å
340G89.1Confident96Very high8 Ų820.3 Ų20.38%0.08211%0.106CC..SBendtrans77.57.4-175.900000114.6D337 P338D337-G340 PolarHBondContact O-N 3.42Å; D337-G340 WeakPolarHBondContact OD1-CA 3.25Å; D337-G340 PolarHBondContact OD1-N 3.43Å; P338-G340 VanDerWaalsContact C-N 3.35Å
341R88.4Confident96Very high81 Ų8117.5 Ų17.531%0.3069%0.094SC..SBendtrans-92.9-17.6-178.3-66.2-177.9-67.1-152.1-1.8113.2D337 S339 N356 V357D337-R341 PolarHBondContact OD1-N 2.81Å; S339-R341 VanDerWaalsContact C-N 3.27Å; S339-R341 PolarHBondContact OG-N 2.89Å; S339-R341 PolarHBondContact OG-NE 3.47Å; S339-R341 VanDerWaalsContact OG-NE 3.08Å; R341-N356 CarbonylContact O-C 3.45Å; R341-N356 WeakPolarHBondContact O-CA 3.31Å; R341-V357 CarbonylContact C-O 3.56Å; R341-V357 WeakPolarHBondContact CA-O 3.35Å; R341-V357 PolarHBondContact O-N 3.22Å; R341-V357 VanDerWaalsContact O-O 3.08Å
342R93.8Very high96Very high41 Ų4117.5 Ų17.516%0.15510%0.095CC..EExtended strand (participates in β ladder)trans-123.2148.6177.4-54.8-166.5-173.3-127.2-4.8110.2F336 D337 W355 N356 F384 V405 E406F336-R342 CarbonylContact C-O 3.51Å; F336-R342 VanDerWaalsContact CA-O 3.31Å; F336-R342 WeakPolarHBondContact CA-O 3.07Å; F336-R342 WeakPolarHBondContact CD1-O 3.35Å; D337-R342 HydrophobicContact CB-CB 4.05Å; D337-R342 PolarHBondContact N-O 2.85Å; D337-R342 PolarHBondContact OD1-N 2.97Å; R342-W355 CarbonylContact C-O 3.57Å; R342-W355 VanDerWaalsContact CA-O 3.25Å; R342-W355 WeakPolarHBondContact CA-O 3.44Å; R342-N356 WeakPolarHBondContact CG-OD1 3.39Å; R342-F384 HydrophobicContact CB-CE1 4.3Å; R342-F384 HydrophobicContact CB-CZ 3.97Å; R342-V405 VanDerWaalsContact NH1-CG1 3.33Å; R342-E406 IonicContact CZ-OE1 2.69Å; R342-E406 IonicContact CZ-OE2 3.24Å; R342-E406 IonicContact NH1-OE1 3.41Å; R342-E406 PolarHBondContact NH1-OE1 3.18Å; R342-E406 IonicContact NH1-OE2 3.62Å; R342-E406 PolarHBondContact NH1-OE2 3.37Å; R342-E406 IonicContact NH2-OE1 2.95Å; R342-E406 PolarHBondContact NH2-OE1 3.13Å; R342-E406 IonicContact NH2-OE2 2.66Å; R342-E406 PolarHBondContact NH2-OE2 3.07Å
343L97.4Very high96Very high0 Ų017.9 Ų17.90%09%0.094CC..EExtended strand (participates in β ladder)trans-128.2137.9175.7177.9155.7000108.1A302 V310 V312 L324 V334 T335 F336 V354 W355 V357A302-L343 HydrophobicContact CB-CD1 3.4Å; V310-L343 HydrophobicContact CG1-CD1 4.09Å; V310-L343 HydrophobicContact CG1-CD2 4.11Å; V312-L343 HydrophobicContact CG2-CD1 4Å; L324-L343 HydrophobicContact CD1-CD1 4.34Å; L324-L343 HydrophobicContact CD1-CD2 4.02Å; V334-L343 HydrophobicContact CG2-CD1 3.91Å; V334-L343 HydrophobicContact CG2-CD2 3.79Å; V334-L343 HydrophobicContact CG2-CG 3.79Å; T335-L343 WeakPolarHBondContact O-CA 3.27Å; F336-L343 HydrophobicContact CD1-CB 4.19Å; F336-L343 HydrophobicContact CE1-CB 4.27Å; F336-L343 HydrophobicContact CE1-CD1 4.03Å; F336-L343 HydrophobicContact CZ-CD1 4.06Å; L343-V354 WeakPolarHBondContact O-CA 3.33Å; L343-W355 HydrophobicContact CD2-CD2 4.43Å; L343-W355 HydrophobicContact CD2-CE3 3.47Å; L343-W355 VanDerWaalsContact CD2-CE3 3.47Å; L343-W355 HydrophobicContact CD2-CZ3 3.7Å; L343-W355 PolarHBondContact N-O 3.26Å; L343-W355 PolarHBondContact O-N 2.89Å; L343-V357 HydrophobicContact CB-CG1 4.38Å; L343-V357 HydrophobicContact CB-CG2 3.73Å
344A98.5Very high96Very high0 Ų017.2 Ų17.20%09%0.09CC..EExtended strand (participates in β ladder)trans-120.2141.7169.500000109.6V334 T335 R353 V354 V382 F384 V391V334-A344 WeakPolarHBondContact CA-O 3.11Å; T335-A344 HydrophobicContact CG2-CB 4.29Å; T335-A344 PolarHBondContact N-O 2.91Å; T335-A344 PolarHBondContact O-N 3.44Å; A344-R353 CarbonylContact C-O 3.57Å; A344-R353 VanDerWaalsContact CA-O 3.23Å; A344-R353 WeakPolarHBondContact CA-O 3.42Å; A344-V354 HydrophobicContact CB-CG2 4.44Å; A344-V382 HydrophobicContact CB-CG2 3.72Å; A344-F384 HydrophobicContact CB-CD2 4.44Å; A344-F384 HydrophobicContact CB-CE2 3.52Å; A344-F384 HydrophobicContact CB-CZ 3.65Å; A344-V391 HydrophobicContact CB-CG1 4.49Å; A344-V391 HydrophobicContact CB-CG2 4.3Å
345S98.8Very high95.9Very high0 Ų017.5 Ų17.50%09%0.091CC..EExtended strand (participates in β ladder)trans-129.2149.3170.3690000111.3H327 D333 A352 R353 W355H327-S345 PolarHBondContact CD2-OG 2.98Å; H327-S345 PolarHBondContact NE2-OG 3.29Å; D333-S345 VanDerWaalsContact O-CA 3.25Å; D333-S345 WeakPolarHBondContact O-CA 3.28Å; D333-S345 WeakPolarHBondContact O-CB 3.29Å; S345-A352 CarbonylContact O-C 3.55Å; S345-A352 WeakPolarHBondContact O-CA 3.4Å; S345-A352 VanDerWaalsContact O-CB 3.27Å; S345-A352 WeakPolarHBondContact O-CB 3.49Å; S345-R353 PolarHBondContact N-O 2.89Å; S345-R353 PolarHBondContact O-N 3.26Å; S345-W355 WeakPolarHBondContact OG-CH2 3.45Å; S345-W355 WeakPolarHBondContact OG-CZ3 3.12Å
346A98.8Very high95.7Very high0 Ų017.7 Ų17.70%09%0.091CC..EExtended strand (participates in β ladder)trans-114.6146.2176.400000110.5V331 L332 D333 V379 V382V331-A346 CarbonylContact C-O 3.59Å; V331-A346 WeakPolarHBondContact CA-O 3.28Å; V331-A346 VanDerWaalsContact CG1-O 3.27Å; V331-A346 WeakPolarHBondContact CG1-O 3.23Å; L332-A346 PolarHBondContact N-O 2.76Å; D333-A346 HydrophobicContact CB-CB 4.29Å; D333-A346 PolarHBondContact N-O 3.1Å; D333-A346 PolarHBondContact O-N 2.86Å; A346-V379 HydrophobicContact CB-CB 3.91Å; A346-V379 HydrophobicContact CB-CG1 3.53Å; A346-V379 WeakPolarHBondContact CB-O 3.02Å; A346-V382 HydrophobicContact CB-CB 3.96Å; A346-V382 HydrophobicContact CB-CG1 4.02Å
347S98.9Very high95.4Very high0 Ų017.1 Ų17.10%09%0.088CC..EExtended strand (participates in β ladder)trans-137.2156-175.1175.10000113.1H327 D329 E330 D349 G350 T351 V379H327-S347 WeakPolarHBondContact CE1-CB 3.31Å; H327-S347 WeakPolarHBondContact ND1-CB 3.28Å; D329-S347 PolarHBondContact O-OG 3.13Å; E330-S347 CarbonylContact O-C 3.49Å; E330-S347 WeakPolarHBondContact O-CA 3.44Å; E330-S347 VanDerWaalsContact O-CB 3.26Å; E330-S347 WeakPolarHBondContact O-CB 3.43Å; E330-S347 PolarHBondContact O-OG 3.4Å; S347-D349 WeakPolarHBondContact CB-OD1 3.2Å; S347-D349 PolarHBondContact O-N 3.18Å; S347-D349 VanDerWaalsContact OG-CG 3.24Å; S347-D349 PolarHBondContact OG-N 2.77Å; S347-D349 VanDerWaalsContact OG-N 3.09Å; S347-D349 PolarHBondContact OG-OD1 2.93Å; S347-G350 PolarHBondContact O-N 2.95Å; S347-T351 PolarHBondContact N-O 3.35Å; S347-T351 VanDerWaalsContact N-O 3.07Å; S347-V379 PolarHBondContact O-N 3.06Å
348A98.8Very high94.7Very high14 Ų1417 Ų1712%0.1169%0.089CC..THydrogen-bonded Turntrans-60.2-16.3167.200000113D329 E330 L332 G350 E378D329-A348 HydrophobicContact CB-CB 3.94Å; E330-A348 HydrophobicContact CB-CB 4.23Å; E330-A348 PolarHBondContact O-N 2.93Å; L332-A348 HydrophobicContact CD1-CB 4.17Å; L332-A348 HydrophobicContact CG-CB 4.43Å; A348-G350 PolarHBondContact O-N 3.44Å; A348-E378 HydrophobicContact CB-CB 4.41Å; A348-E378 HydrophobicContact CB-CG 3.91Å
349D98.7Very high93.8Very high42 Ų4218.8 Ų18.823%0.22510%0.096CC..THydrogen-bonded Turntrans-70.93.5174.671.714.4000114.7H327 Q328 D329 S347 T351H327-D349 VanDerWaalsContact CA-OD2 3.22Å; H327-D349 WeakPolarHBondContact CA-OD2 3.39Å; H327-D349 IonicContact CE1-OD1 3.58Å; H327-D349 IonicContact CG-OD2 2.85Å; H327-D349 IonicContact ND1-OD1 3.41Å; H327-D349 PolarHBondContact ND1-OD1 2.84Å; H327-D349 IonicContact ND1-OD2 2.67Å; H327-D349 PolarHBondContact ND1-OD2 2.9Å; Q328-D349 HydrophobicContact CB-CB 4.1Å; Q328-D349 PolarHBondContact N-OD2 2.8Å; D329-D349 HydrophobicContact CB-CB 3.85Å; S347-D349 WeakPolarHBondContact CB-OD1 3.2Å; S347-D349 PolarHBondContact O-N 3.18Å; S347-D349 VanDerWaalsContact OG-CG 3.24Å; S347-D349 PolarHBondContact OG-N 2.77Å; S347-D349 VanDerWaalsContact OG-N 3.09Å; S347-D349 PolarHBondContact OG-OD1 2.93Å; D349-T351 VanDerWaalsContact C-N 3.28Å; D349-T351 PolarHBondContact O-N 2.8Å; D349-T351 WeakPolarHBondContact OD1-CA 3.47Å; D349-T351 VanDerWaalsContact OD1-CB 3.31Å; D349-T351 WeakPolarHBondContact OD1-CB 3.13Å; D349-T351 PolarHBondContact OD1-N 3.47Å; D349-T351 PolarHBondContact OD1-OG1 3.08Å; D349-T351 PolarHBondContact OD2-OG1 3.2Å
350G98.5Very high92.8Very high7 Ų719.5 Ų19.57%0.07210%0.101CC..SBendtrans7712.4-179.900000113.9S347 A348 H375 G377S347-G350 PolarHBondContact O-N 2.95Å; A348-G350 PolarHBondContact O-N 3.44Å; G350-H375 WeakPolarHBondContact O-CB 3.22Å; G350-G377 VanDerWaalsContact CA-O 3.25Å; G350-G377 WeakPolarHBondContact CA-O 3.42Å
351T98.7Very high91.6Very high19 Ų1922.3 Ų22.312%0.11713%0.13CC..EExtended strand (participates in β ladder)trans-119.8155.4176.775.20000112.1H327 S347 D349 T371 I373H327-T351 PolarHBondContact CE1-OG1 3.07Å; H327-T351 PolarHBondContact ND1-OG1 3.21Å; S347-T351 PolarHBondContact N-O 3.35Å; S347-T351 VanDerWaalsContact N-O 3.07Å; D349-T351 VanDerWaalsContact C-N 3.28Å; D349-T351 PolarHBondContact O-N 2.8Å; D349-T351 WeakPolarHBondContact OD1-CA 3.47Å; D349-T351 VanDerWaalsContact OD1-CB 3.31Å; D349-T351 WeakPolarHBondContact OD1-CB 3.13Å; D349-T351 PolarHBondContact OD1-N 3.47Å; D349-T351 PolarHBondContact OD1-OG1 3.08Å; D349-T351 PolarHBondContact OD2-OG1 3.2Å; T351-T371 HydrophobicContact CG2-CG2 3.93Å; T351-I373 HydrophobicContact CG2-CG1 4.21Å
352A98.7Very high90Very high1 Ų128.3 Ų28.31%0.00816%0.162CC..EExtended strand (participates in β ladder)trans-111.1154.8156.300000109.3S345 T371 L372 T393S345-A352 CarbonylContact O-C 3.55Å; S345-A352 WeakPolarHBondContact O-CA 3.4Å; S345-A352 VanDerWaalsContact O-CB 3.27Å; S345-A352 WeakPolarHBondContact O-CB 3.49Å; A352-T371 CarbonylContact O-C 3.53Å; A352-L372 HydrophobicContact CB-CB 4.1Å; A352-L372 HydrophobicContact CB-CD1 3.93Å; A352-L372 HydrophobicContact CB-CG 4.31Å; A352-L372 PolarHBondContact N-O 3.47Å; A352-L372 WeakPolarHBondContact O-CB 3.46Å; A352-L372 PolarHBondContact O-N 3.36Å; A352-T393 HydrophobicContact CB-CG2 3.75Å
353R98.5Very high88.3Confident40 Ų4029 Ų2915%0.15117%0.171CC..EExtended strand (participates in β ladder)trans-130.6147.3179.8-74.7179.5-179.8-134.1-10.6110.1T325 G326 A344 S345 W355 F368 T371T325-R353 PolarHBondContact O-NH1 2.95Å; G326-R353 PolarHBondContact O-NH1 3.38Å; G326-R353 PolarHBondContact O-NH2 2.76Å; A344-R353 CarbonylContact C-O 3.57Å; A344-R353 VanDerWaalsContact CA-O 3.23Å; A344-R353 WeakPolarHBondContact CA-O 3.42Å; S345-R353 PolarHBondContact N-O 2.89Å; S345-R353 PolarHBondContact O-N 3.26Å; R353-W355 VanDerWaalsContact C-CZ3 3.44Å; R353-W355 HydrophobicContact CB-CE3 4.15Å; R353-W355 HydrophobicContact CB-CH2 3.09Å; R353-W355 HydrophobicContact CB-CZ2 3.56Å; R353-W355 HydrophobicContact CB-CZ3 3.41Å; R353-W355 VanDerWaalsContact CB-CZ3 3.41Å; R353-W355 HydrophobicContact CG-CH2 4.09Å; R353-W355 HydrophobicContact CG-CZ2 4.29Å; R353-W355 WeakPolarHBondContact O-CZ3 3.32Å; R353-F368 HydrophobicContact CB-CE2 4.49Å; R353-F368 HydrophobicContact CG-CE2 4.31Å; R353-T371 HydrophobicContact CG-CG2 4.08Å
354V98.2Very high87Confident0 Ų036.9 Ų36.90%021%0.205CC..EExtended strand (participates in β ladder)trans-123.8136.1-178.6-169.60000109.9L343 A344 L369 S370 L372 F384 V391 V405L343-V354 WeakPolarHBondContact O-CA 3.33Å; A344-V354 HydrophobicContact CB-CG2 4.44Å; V354-L369 HydrophobicContact CB-CB 4.47Å; V354-L369 HydrophobicContact CG1-CD1 4Å; V354-L369 WeakPolarHBondContact O-CB 3.45Å; V354-L369 PolarHBondContact O-N 3.02Å; V354-S370 PolarHBondContact N-O 3.23Å; V354-S370 PolarHBondContact O-N 2.69Å; V354-L372 HydrophobicContact CG2-CD1 3.95Å; V354-L372 HydrophobicContact CG2-CD2 4.31Å; V354-L372 HydrophobicContact CG2-CG 4.15Å; V354-F384 HydrophobicContact CG1-CZ 4.45Å; V354-V391 HydrophobicContact CG2-CG2 4.21Å; V354-V405 HydrophobicContact CG1-CG1 4.21Å
355W97Very high86.3Confident10 Ų1037.9 Ų37.94%0.03822%0.215CC..EExtended strand (participates in β ladder)trans-130.6146176.2-59.4-103.5000110.1L324 R342 L343 S345 R353 V357 K367 F368L324-W355 HydrophobicContact CB-CZ2 4.12Å; L324-W355 HydrophobicContact CD1-CB 4.4Å; L324-W355 HydrophobicContact CD1-CD2 3.9Å; L324-W355 HydrophobicContact CD1-CE3 4.23Å; L324-W355 HydrophobicContact CD1-CG 3.97Å; R342-W355 CarbonylContact C-O 3.57Å; R342-W355 VanDerWaalsContact CA-O 3.25Å; R342-W355 WeakPolarHBondContact CA-O 3.44Å; L343-W355 HydrophobicContact CD2-CD2 4.43Å; L343-W355 HydrophobicContact CD2-CE3 3.47Å; L343-W355 VanDerWaalsContact CD2-CE3 3.47Å; L343-W355 HydrophobicContact CD2-CZ3 3.7Å; L343-W355 PolarHBondContact N-O 3.26Å; L343-W355 PolarHBondContact O-N 2.89Å; S345-W355 WeakPolarHBondContact OG-CH2 3.45Å; S345-W355 WeakPolarHBondContact OG-CZ3 3.12Å; R353-W355 VanDerWaalsContact C-CZ3 3.44Å; R353-W355 HydrophobicContact CB-CE3 4.15Å; R353-W355 HydrophobicContact CB-CH2 3.09Å; R353-W355 HydrophobicContact CB-CZ2 3.56Å; R353-W355 HydrophobicContact CB-CZ3 3.41Å; R353-W355 VanDerWaalsContact CB-CZ3 3.41Å; R353-W355 HydrophobicContact CG-CH2 4.09Å; R353-W355 HydrophobicContact CG-CZ2 4.29Å; R353-W355 WeakPolarHBondContact O-CZ3 3.32Å; W355-V357 HydrophobicContact CB-CG1 4.27Å; W355-K367 CarbonylContact C-O 3.51Å; W355-K367 VanDerWaalsContact CA-O 3.28Å; W355-K367 WeakPolarHBondContact CA-O 3.05Å; W355-F368 VanDerWaalsContact CD1-CA 3.48Å; W355-F368 AromaticContact NE1-CD2 3.75Å
356N93.4Very high85.9Confident34 Ų3439.8 Ų39.818%0.18223%0.231CC..EExtended strand (participates in β ladder)trans-79.7133.5156.2-77.6-19000108.6R341 R342 A366 K367 L369R341-N356 CarbonylContact O-C 3.45Å; R341-N356 WeakPolarHBondContact O-CA 3.31Å; R342-N356 WeakPolarHBondContact CG-OD1 3.39Å; N356-A366 CarbonylContact O-C 3.59Å; N356-A366 VanDerWaalsContact O-CA 3.31Å; N356-A366 WeakPolarHBondContact O-CA 3.31Å; N356-K367 HydrophobicContact CB-CB 4.39Å; N356-K367 PolarHBondContact N-O 3.43Å; N356-K367 PolarHBondContact O-N 2.86Å; N356-L369 HydrophobicContact CB-CD1 4.47Å; N356-L369 WeakPolarHBondContact OD1-CD1 3.41Å
357V90.4Very high85.6Confident1 Ų146.6 Ų46.61%0.00626%0.261CS..EExtended strand (participates in β ladder)trans-137.6124.5-179.9-74.30000108.5V312 L324 F336 R341 L343 W355 G365 A366V312-V357 HydrophobicContact CG2-CG1 4.3Å; L324-V357 HydrophobicContact CD1-CG1 4.48Å; F336-V357 HydrophobicContact CD1-CG2 4.02Å; F336-V357 HydrophobicContact CE1-CG2 3.58Å; R341-V357 CarbonylContact C-O 3.56Å; R341-V357 WeakPolarHBondContact CA-O 3.35Å; R341-V357 PolarHBondContact O-N 3.22Å; R341-V357 VanDerWaalsContact O-O 3.08Å; L343-V357 HydrophobicContact CB-CG1 4.38Å; L343-V357 HydrophobicContact CB-CG2 3.73Å; W355-V357 HydrophobicContact CB-CG1 4.27Å; V357-G365 WeakPolarHBondContact CA-O 3.33Å; V357-A366 HydrophobicContact CG1-CB 4.14Å
358G78.3Confident85.4Confident8 Ų851.1 Ų51.18%0.08228%0.281CS..EExtended strand (participates in β ladder)trans-153.1152.6-179.100000112.5T363 K364 G365G358-T363 CarbonylContact C-O 3.6Å; G358-T363 WeakPolarHBondContact CA-O 3.27Å; G358-T363 PolarHBondContact N-O 2.78Å; G358-K364 WeakPolarHBondContact O-CA 3.41Å; G358-G365 PolarHBondContact N-O 2.71Å; G358-G365 VanDerWaalsContact N-O 3.1Å; G358-G365 PolarHBondContact O-N 2.9Å
359I71Confident85.2Confident70 Ų7052.6 Ų52.636%0.35929%0.286SS..SBendtrans-100.4-16.6178.755.4170.5000113.2C299 L300 L321C299-I359 HydrophobicContact CB-CD1 3.76Å; L300-I359 HydrophobicContact CD1-CG2 4.1Å; L300-I359 HydrophobicContact CD2-CG2 3.45Å; L300-I359 VanDerWaalsContact CD2-CG2 3.45Å; L300-I359 HydrophobicContact CG-CG2 3.93Å; L321-I359 HydrophobicContact CD1-CG2 3.94Å
360S65.6Low85.1Confident33 Ų3351.1 Ų51.123%0.23128%0.279CS..SBendtrans-138.8164.1-173.956.90000112.1T363 K364S360-T363 PolarHBondContact O-OG1 2.86Å; S360-T363 VanDerWaalsContact O-OG1 3.05Å; S360-K364 PolarHBondContact O-N 3.07Å
361G63.8Low85Confident67 Ų6752.6 Ų52.669%0.69129%0.287SS*.G310 helixtrans60.8-151.9174.800000114.2T363 K364G361-T363 PolarHBondContact O-N 3.46Å; G361-K364 WeakPolarHBondContact O-CB 3.35Å; G361-K364 PolarHBondContact O-N 2.92Å
362E53.9Low85Confident208 Ų20851.8 Ų51.897%0.97228%0.282SS*.G310 helixtrans-65.9-18.7179.6-61.8-175.4168.800113.1K364E362-K364 VanDerWaalsContact C-N 3.33Å
363T57.7Low84.9Confident55 Ų5557.5 Ų57.534%0.33731%0.311SS..G310 helixtrans-88.63.317862.80000113.7G358 S360 G361 G365G358-T363 CarbonylContact C-O 3.6Å; G358-T363 WeakPolarHBondContact CA-O 3.27Å; G358-T363 PolarHBondContact N-O 2.78Å; S360-T363 PolarHBondContact O-OG1 2.86Å; S360-T363 VanDerWaalsContact O-OG1 3.05Å; G361-T363 PolarHBondContact O-N 3.46Å; T363-G365 PolarHBondContact O-N 3.2Å; T363-G365 VanDerWaalsContact O-N 3.13Å
364K71.5Confident84.9Confident166 Ų16657 Ų5772%0.72232%0.318SS*.  trans-59118.9-179.5-172.9179-177.8179.50111G358 S360 G361 E362G358-K364 WeakPolarHBondContact O-CA 3.41Å; S360-K364 PolarHBondContact O-N 3.07Å; G361-K364 WeakPolarHBondContact O-CB 3.35Å; G361-K364 PolarHBondContact O-N 2.92Å; E362-K364 VanDerWaalsContact C-N 3.33Å
365G83.3Confident84.9Confident21 Ų2157.8 Ų57.822%0.21632%0.322CS..EExtended strand (participates in β ladder)trans112.9-172.5-178.700000112.7H322 V357 G358 T363H322-G365 WeakPolarHBondContact NE2-CA 3.26Å; V357-G365 WeakPolarHBondContact CA-O 3.33Å; G358-G365 PolarHBondContact N-O 2.71Å; G358-G365 VanDerWaalsContact N-O 3.1Å; G358-G365 PolarHBondContact O-N 2.9Å; T363-G365 PolarHBondContact O-N 3.2Å; T363-G365 VanDerWaalsContact O-N 3.13Å
366A90.3Very high84.9Confident40 Ų4066 Ų6633%0.33136%0.36SS..EExtended strand (participates in β ladder)trans-11512317200000109.8H322 L324 N356 V357H322-A366 HydrophobicContact CB-CB 3.96Å; L324-A366 HydrophobicContact CD2-CB 3.43Å; L324-A366 VanDerWaalsContact CD2-CB 3.43Å; N356-A366 CarbonylContact O-C 3.59Å; N356-A366 VanDerWaalsContact O-CA 3.31Å; N356-A366 WeakPolarHBondContact O-CA 3.31Å; V357-A366 HydrophobicContact CG1-CB 4.14Å
367K93.1Very high85.2Confident143 Ų14365.2 Ų65.262%0.62236%0.361SS*.EExtended strand (participates in β ladder)trans-121.3120176.5-178.3-177.2176.3-173.90109.1W355 N356 L369W355-K367 CarbonylContact C-O 3.51Å; W355-K367 VanDerWaalsContact CA-O 3.28Å; W355-K367 WeakPolarHBondContact CA-O 3.05Å; N356-K367 HydrophobicContact CB-CB 4.39Å; N356-K367 PolarHBondContact N-O 3.43Å; N356-K367 PolarHBondContact O-N 2.86Å; K367-L369 PolarHBondContact O-N 3.16Å
368F95Very high85.6Confident95 Ų9570 Ų7042%0.41738%0.383SS..EExtended strand (participates in β ladder)trans-62.1133170.6173.2-99.9000110.3R353 W355 S370 T371R353-F368 HydrophobicContact CB-CE2 4.49Å; R353-F368 HydrophobicContact CG-CE2 4.31Å; W355-F368 VanDerWaalsContact CD1-CA 3.48Å; W355-F368 AromaticContact NE1-CD2 3.75Å; F368-S370 VanDerWaalsContact CE2-O 3.29Å; F368-S370 WeakPolarHBondContact CE2-O 3.28Å; F368-T371 VanDerWaalsContact CZ-OG1 3.24Å; F368-T371 WeakPolarHBondContact CZ-OG1 3.27Å
369L94.2Very high86.5Confident44 Ų4469.6 Ų69.623%0.2338%0.379CS..EExtended strand (participates in β ladder)trans-104-60178.4-73.6173.8000111.5V354 N356 K367V354-L369 HydrophobicContact CB-CB 4.47Å; V354-L369 HydrophobicContact CG1-CD1 4Å; V354-L369 WeakPolarHBondContact O-CB 3.45Å; V354-L369 PolarHBondContact O-N 3.02Å; N356-L369 HydrophobicContact CB-CD1 4.47Å; N356-L369 WeakPolarHBondContact OD1-CD1 3.41Å; K367-L369 PolarHBondContact O-N 3.16Å
370S95.2Very high87.8Confident12 Ų1267.9 Ų67.98%0.08437%0.373CS..EExtended strand (participates in β ladder)trans-155.7153.1-170.759.10000111.9V354 F368V354-S370 PolarHBondContact N-O 3.23Å; V354-S370 PolarHBondContact O-N 2.69Å; F368-S370 VanDerWaalsContact CE2-O 3.29Å; F368-S370 WeakPolarHBondContact CE2-O 3.28Å
371T97.2Very high89.4Confident38 Ų3870.3 Ų70.323%0.23338%0.38CS..EExtended strand (participates in β ladder)trans-105.5124.3164.4-55.40000107.1T351 A352 R353 F368 I373T351-T371 HydrophobicContact CG2-CG2 3.93Å; A352-T371 CarbonylContact O-C 3.53Å; R353-T371 HydrophobicContact CG-CG2 4.08Å; F368-T371 VanDerWaalsContact CZ-OG1 3.24Å; F368-T371 WeakPolarHBondContact CZ-OG1 3.27Å; T371-I373 HydrophobicContact CG2-CD1 3.99Å; T371-I373 HydrophobicContact CG2-CG1 3.48Å; T371-I373 VanDerWaalsContact CG2-CG1 3.48Å; T371-I373 PolarHBondContact O-N 3.32Å
372L98.2Very high91Very high1 Ų167.3 Ų67.31%0.00535%0.348CS..EExtended strand (participates in β ladder)trans-8595.5176-48.9-176.9000107.6A352 V354 V391 W403A352-L372 HydrophobicContact CB-CB 4.1Å; A352-L372 HydrophobicContact CB-CD1 3.93Å; A352-L372 HydrophobicContact CB-CG 4.31Å; A352-L372 PolarHBondContact N-O 3.47Å; A352-L372 WeakPolarHBondContact O-CB 3.46Å; A352-L372 PolarHBondContact O-N 3.36Å; V354-L372 HydrophobicContact CG2-CD1 3.95Å; V354-L372 HydrophobicContact CG2-CD2 4.31Å; V354-L372 HydrophobicContact CG2-CG 4.15Å; L372-V391 HydrophobicContact CD1-CB 3.88Å; L372-V391 HydrophobicContact CD1-CG1 3.87Å; L372-V391 HydrophobicContact CD1-CG2 4.19Å; L372-W403 HydrophobicContact CB-CD2 3.85Å; L372-W403 HydrophobicContact CB-CE3 3.98Å; L372-W403 HydrophobicContact CB-CG 4.17Å; L372-W403 HydrophobicContact CB-CZ3 4.38Å; L372-W403 HydrophobicContact CD1-CB 3.84Å; L372-W403 HydrophobicContact CD1-CD2 4.35Å; L372-W403 HydrophobicContact CD1-CG 3.76Å; L372-W403 HydrophobicContact CD2-CB 3.92Å; L372-W403 HydrophobicContact CD2-CG 4.28Å; L372-W403 HydrophobicContact CG-CB 4.36Å; L372-W403 HydrophobicContact CG-CD2 4.45Å; L372-W403 HydrophobicContact CG-CG 4.28Å
373I97.5Very high93.1Very high122 Ų12258.6 Ų58.663%0.62631%0.31SS*.EExtended strand (participates in β ladder)trans-104.6134.2-174.6-57.3175.6000109.5T351 T371 W403T351-I373 HydrophobicContact CG2-CG1 4.21Å; T371-I373 HydrophobicContact CG2-CD1 3.99Å; T371-I373 HydrophobicContact CG2-CG1 3.48Å; T371-I373 VanDerWaalsContact CG2-CG1 3.48Å; T371-I373 PolarHBondContact O-N 3.32Å; I373-W403 WeakPolarHBondContact O-CH2 3.46Å; I373-W403 VanDerWaalsContact O-CZ3 3.29Å; I373-W403 WeakPolarHBondContact O-CZ3 3.2Å
374G97.5Very high95Very high29 Ų2956.9 Ų56.930%0.29930%0.298SS..  trans157.2-17.7166.700000114.8R401G374-R401 VanDerWaalsContact C-CZ 3.49Å; G374-R401 PolarHBondContact O-NH1 2.83Å; G374-R401 PolarHBondContact O-NH2 2.56Å
375H98.6Very high96.2Very high17 Ų1749.1 Ų49.18%0.07926%0.264CS..  trans-64.1143.4172.8-79.9-68.3000110.8G350 V379 T393 S395 D397 T399 R401 W403G350-H375 WeakPolarHBondContact O-CB 3.22Å; H375-V379 HydrophobicContact CB-CG2 4.11Å; H375-T393 PolarHBondContact NE2-OG1 3.29Å; H375-S395 WeakPolarHBondContact CE1-CB 3.38Å; H375-S395 WeakPolarHBondContact ND1-CB 3.47Å; H375-S395 PolarHBondContact ND1-OG 3.04Å; H375-D397 WeakPolarHBondContact CA-OD2 3.17Å; H375-D397 IonicContact CE1-OD1 2.89Å; H375-D397 IonicContact CE1-OD2 3.42Å; H375-D397 IonicContact CG-OD2 2.65Å; H375-D397 VanDerWaalsContact ND1-CG 3.26Å; H375-D397 IonicContact ND1-OD1 3.55Å; H375-D397 PolarHBondContact ND1-OD1 3.13Å; H375-D397 VanDerWaalsContact ND1-OD1 3.16Å; H375-D397 IonicContact ND1-OD2 2.64Å; H375-D397 PolarHBondContact ND1-OD2 2.78Å; H375-T399 PolarHBondContact CE1-OG1 2.77Å; H375-T399 VanDerWaalsContact CE1-OG1 3.31Å; H375-T399 PolarHBondContact ND1-OG1 2.93Å; H375-R401 VanDerWaalsContact CE1-CD 3.43Å; H375-R401 WeakPolarHBondContact CE1-CD 3.35Å; H375-R401 VanDerWaalsContact CE1-CG 3.43Å; H375-R401 WeakPolarHBondContact CE1-CG 3.36Å; H375-R401 PolarHBondContact ND1-NE 3.15Å; H375-W403 AromaticContact CD2-CZ2 3.84Å
376E98.3Very high96.6Very high181 Ų18148.8 Ų48.885%0.84626%0.259SS*.SBendtrans-95.52.8179.6-62.7-176.2174.900112.8D397E376-D397 HydrophobicContact CB-CB 4.1Å; E376-D397 PolarHBondContact N-OD2 3.18Å; E376-D397 VanDerWaalsContact N-OD2 3.14Å
377G98.4Very high96.7Very high18 Ų1848.9 Ų48.919%0.18626%0.256CS..SBendtrans-152.9175.3179.600000110.8G350 S395G350-G377 VanDerWaalsContact CA-O 3.25Å; G350-G377 WeakPolarHBondContact CA-O 3.42Å; G377-S395 PolarHBondContact O-OG 3.19Å; G377-S395 VanDerWaalsContact O-OG 3.07Å
378E98.6Very high96.7Very high102 Ų10242.3 Ų42.348%0.47723%0.229SC..  trans-46139179.2-57.1176.5-17400112.4L332 A348 S395 S396L332-E378 HydrophobicContact CD1-CB 4.41Å; A348-E378 HydrophobicContact CB-CB 4.41Å; A348-E378 HydrophobicContact CB-CG 3.91Å; E378-S395 CarbonylContact O-C 3.54Å; E378-S395 WeakPolarHBondContact O-CA 3.48Å; E378-S395 VanDerWaalsContact O-CB 3.27Å; E378-S395 WeakPolarHBondContact O-CB 3.16Å; E378-S395 PolarHBondContact O-OG 2.93Å; E378-S396 PolarHBondContact N-OG 3.49Å; E378-S396 PolarHBondContact O-N 3.11Å
379V98.8Very high96.7Very high0 Ų040.7 Ų40.70%022%0.224CC..EExtended strand (participates in β ladder)trans-99110.2173-172.40000108.2A346 S347 H375 T393 A394A346-V379 HydrophobicContact CB-CB 3.91Å; A346-V379 HydrophobicContact CB-CG1 3.53Å; A346-V379 WeakPolarHBondContact CB-O 3.02Å; S347-V379 PolarHBondContact O-N 3.06Å; H375-V379 HydrophobicContact CB-CG2 4.11Å; V379-T393 HydrophobicContact CG1-CG2 3.95Å; V379-A394 CarbonylContact C-O 3.42Å; V379-A394 WeakPolarHBondContact CA-O 3.48Å; V379-A394 WeakPolarHBondContact CG1-O 3.3Å
380S97.8Very high96.8Very high34 Ų3438.6 Ų38.624%0.23821%0.213CC..EExtended strand (participates in β ladder)trans-89.2-25.8-171.467.70000113.9A394 V421S380-A394 PolarHBondContact N-O 3.23Å; S380-V421 PolarHBondContact OG-O 3.06Å
381K98.1Very high96.9Very high83 Ų8338 Ų3836%0.36121%0.209SC..EExtended strand (participates in β ladder)trans-143.5146.6-177.4-79.4-58.4-172.3-172.30112.6D333 T393 A394 F422D333-K381 HydrophobicContact CB-CD 4.27Å; D333-K381 IonicContact OD1-NZ 3.71Å; D333-K381 PolarHBondContact OD1-NZ 2.95Å; D333-K381 WeakPolarHBondContact OD2-CA 3.17Å; D333-K381 WeakPolarHBondContact OD2-CD 3.13Å; D333-K381 IonicContact OD2-NZ 3.98Å; K381-T393 WeakPolarHBondContact O-CA 3.35Å; K381-A394 HydrophobicContact CB-CB 4.26Å; K381-A394 PolarHBondContact O-N 3.42Å; K381-F422 VanDerWaalsContact CG-O 3.28Å; K381-F422 WeakPolarHBondContact CG-O 3.33Å
382V98.5Very high97Very high5 Ų536.2 Ų36.23%0.0320%0.198CC..EExtended strand (participates in β ladder)trans-139.2135.3175.4650000111.5D333 T335 A344 A346 V391 L392 T393D333-V382 HydrophobicContact CB-CG1 4.14Å; D333-V382 PolarHBondContact OD2-N 3.3Å; T335-V382 HydrophobicContact CG2-CG1 4.04Å; A344-V382 HydrophobicContact CB-CG2 3.72Å; A346-V382 HydrophobicContact CB-CB 3.96Å; A346-V382 HydrophobicContact CB-CG1 4.02Å; V382-V391 HydrophobicContact CG2-CG1 3.29Å; V382-L392 WeakPolarHBondContact CA-O 3.36Å; V382-T393 HydrophobicContact CG2-CG2 4.24Å
383C97.7Very high97Very high25 Ų2536.2 Ų36.217%0.16920%0.198CC..EExtended strand (participates in β ladder)trans-144.8145.3172.664.80000111.7L392C383-L392 PolarHBondContact N-O 3.49Å; C383-L392 PolarHBondContact O-N 3.06Å
384F97.4Very high97.1Very high18 Ų1830.4 Ų30.48%0.07917%0.169CC..EExtended strand (participates in β ladder)trans-78.4151.4167.6-73.7-89.1000110.9T335 D337 R342 A344 V354 L390 V391 V405T335-F384 HydrophobicContact CG2-CD2 3.79Å; T335-F384 HydrophobicContact CG2-CE2 3.99Å; D337-F384 VanDerWaalsContact CA-CD2 3.46Å; D337-F384 HydrophobicContact CB-CB 4.39Å; D337-F384 HydrophobicContact CB-CD1 3.84Å; D337-F384 HydrophobicContact CB-CD2 3.84Å; D337-F384 HydrophobicContact CB-CE1 3.97Å; D337-F384 HydrophobicContact CB-CE2 4Å; D337-F384 HydrophobicContact CB-CG 3.76Å; D337-F384 HydrophobicContact CB-CZ 4.06Å; R342-F384 HydrophobicContact CB-CE1 4.3Å; R342-F384 HydrophobicContact CB-CZ 3.97Å; A344-F384 HydrophobicContact CB-CD2 4.44Å; A344-F384 HydrophobicContact CB-CE2 3.52Å; A344-F384 HydrophobicContact CB-CZ 3.65Å; V354-F384 HydrophobicContact CG1-CZ 4.45Å; F384-L390 WeakPolarHBondContact CA-O 3.37Å; F384-V391 HydrophobicContact CD1-CG2 3.97Å; F384-V391 HydrophobicContact CE1-CG2 3.72Å; F384-V391 HydrophobicContact CZ-CG2 4.18Å; F384-V405 HydrophobicContact CD1-CG2 3.95Å; F384-V405 HydrophobicContact CE1-CG1 4.41Å; F384-V405 HydrophobicContact CE1-CG2 3.6Å
385N96.4Very high97.2Very high3 Ų329 Ų292%0.01615%0.154CC..  trans-70.3167.4159.975.6-19.9000110.6G388 N389 L390 F426N385-G388 WeakPolarHBondContact O-CA 3.36Å; N385-G388 PolarHBondContact O-N 2.86Å; N385-G388 WeakPolarHBondContact OD1-CA 3.43Å; N385-G388 PolarHBondContact OD1-N 2.88Å; N385-N389 PolarHBondContact ND2-OD1 3.31Å; N385-N389 PolarHBondContact OD1-N 2.77Å; N385-N389 PolarHBondContact OD1-OD1 2.96Å; N385-L390 HydrophobicContact CB-CB 4.24Å; N385-L390 PolarHBondContact N-O 3.19Å; N385-L390 PolarHBondContact OD1-N 3.1Å; N385-L390 PolarHBondContact OD1-O 3.17Å; N385-F426 HydrophobicContact CB-CD1 4.41Å; N385-F426 HydrophobicContact CB-CD2 4.08Å; N385-F426 HydrophobicContact CB-CE1 4.13Å; N385-F426 HydrophobicContact CB-CE2 3.78Å; N385-F426 HydrophobicContact CB-CG 4.38Å; N385-F426 HydrophobicContact CB-CZ 3.81Å
386S93Very high97.2Very high15 Ų1529.7 Ų29.711%0.10516%0.161CC..THydrogen-bonded Turntrans-63-36.2-173.1-41.30000114.4Y11 P338 G388 Y428 S430Y11-S386 WeakPolarHBondContact CD1-O 3.47Å; P338-S386 VanDerWaalsContact CG-O 3.31Å; P338-S386 WeakPolarHBondContact CG-O 3.19Å; S386-G388 VanDerWaalsContact C-N 3.29Å; S386-G388 PolarHBondContact O-N 3.44Å; S386-Y428 WeakPolarHBondContact CB-O 3.18Å; S386-Y428 PolarHBondContact OG-O 3.12Å; S386-S430 PolarHBondContact N-OG 3.2Å; S386-S430 PolarHBondContact OG-OG 2.75Å
387P91.6Very high97.2Very high42 Ų4222.4 Ų22.427%0.27313%0.128SC..THydrogen-bonded Turntrans-70-18169.5-21.633.3000115.2Y11Y11-P387 HydrophobicContact CE1-CB 4.24Å; Y11-P387 HydrophobicContact CE1-CG 3.84Å
388G93.6Very high97.2Very high5 Ų526 Ų265%0.05214%0.138CC..SBendtrans79.911.8-179.300000115.4N385 S386N385-G388 WeakPolarHBondContact O-CA 3.36Å; N385-G388 PolarHBondContact O-N 2.86Å; N385-G388 WeakPolarHBondContact OD1-CA 3.43Å; N385-G388 PolarHBondContact OD1-N 2.88Å; S386-G388 VanDerWaalsContact C-N 3.29Å; S386-G388 PolarHBondContact O-N 3.44Å
389N93.5Very high97.2Very high60 Ų6022 Ų2232%0.32112%0.121SC..SBendtrans-99.5-9.9-179.268.9-31.5000114S78 N385 V405S78-N389 PolarHBondContact OG-ND2 3.2Å; S78-N389 PolarHBondContact OG-OD1 3.14Å; N385-N389 PolarHBondContact ND2-OD1 3.31Å; N385-N389 PolarHBondContact OD1-N 2.77Å; N385-N389 PolarHBondContact OD1-OD1 2.96Å; N389-V405 VanDerWaalsContact O-CB 3.29Å; N389-V405 WeakPolarHBondContact O-CB 3.48Å; N389-V405 VanDerWaalsContact O-CG2 3.29Å; N389-V405 WeakPolarHBondContact O-CG2 3.47Å; N389-V405 PolarHBondContact O-N 2.84Å
390L96.9Very high97.2Very high1 Ų122 Ų221%0.00512%0.121CC..EExtended strand (participates in β ladder)trans-123.7145.4173.4-57.3173.1000110.8K79 T80 F384 N385 L402 W403 K411K79-L390 VanDerWaalsContact O-CD1 3.32Å; K79-L390 WeakPolarHBondContact O-CD1 3.21Å; T80-L390 HydrophobicContact CG2-CD1 4.12Å; T80-L390 HydrophobicContact CG2-CD2 4.29Å; F384-L390 WeakPolarHBondContact CA-O 3.37Å; N385-L390 HydrophobicContact CB-CB 4.24Å; N385-L390 PolarHBondContact N-O 3.19Å; N385-L390 PolarHBondContact OD1-N 3.1Å; N385-L390 PolarHBondContact OD1-O 3.17Å; L390-L402 HydrophobicContact CB-CD1 3.93Å; L390-L402 HydrophobicContact CD1-CD1 4.17Å; L390-L402 HydrophobicContact CD1-CD2 4.07Å; L390-L402 HydrophobicContact CD1-CG 4.28Å; L390-W403 CarbonylContact C-O 3.31Å; L390-W403 WeakPolarHBondContact CA-O 3.17Å; L390-W403 WeakPolarHBondContact CD2-O 3.35Å; L390-K411 HydrophobicContact CD2-CG 4.34Å
391V98.3Very high97.2Very high0 Ų021.5 Ų21.50%011%0.114CC..EExtended strand (participates in β ladder)trans-108.5136168.41790000108.9A344 V354 L372 V382 F384 T393 L402 W403 V405A344-V391 HydrophobicContact CB-CG1 4.49Å; A344-V391 HydrophobicContact CB-CG2 4.3Å; V354-V391 HydrophobicContact CG2-CG2 4.21Å; L372-V391 HydrophobicContact CD1-CB 3.88Å; L372-V391 HydrophobicContact CD1-CG1 3.87Å; L372-V391 HydrophobicContact CD1-CG2 4.19Å; V382-V391 HydrophobicContact CG2-CG1 3.29Å; F384-V391 HydrophobicContact CD1-CG2 3.97Å; F384-V391 HydrophobicContact CE1-CG2 3.72Å; F384-V391 HydrophobicContact CZ-CG2 4.18Å; V391-T393 HydrophobicContact CG1-CG2 4.05Å; V391-L402 CarbonylContact O-C 3.54Å; V391-L402 WeakPolarHBondContact O-CA 3.25Å; V391-W403 HydrophobicContact CB-CB 4.46Å; V391-W403 PolarHBondContact N-O 2.99Å; V391-W403 PolarHBondContact O-N 2.73Å; V391-V405 HydrophobicContact CG2-CG2 3.61Å
392L98.7Very high97.2Very high0 Ų017.6 Ų17.60%010%0.097CC..EExtended strand (participates in β ladder)trans-108.2132.3167.3177.567.7000108.9V382 C383 A400 R401 L402 L414 C424 F426 I433V382-L392 WeakPolarHBondContact CA-O 3.36Å; C383-L392 PolarHBondContact N-O 3.49Å; C383-L392 PolarHBondContact O-N 3.06Å; L392-A400 HydrophobicContact CD1-CB 4.2Å; L392-R401 CarbonylContact C-O 3.58Å; L392-R401 WeakPolarHBondContact CA-O 3.5Å; L392-L402 HydrophobicContact CB-CD1 4.38Å; L392-L414 HydrophobicContact CD1-CD1 4.03Å; L392-C424 HydrophobicContact CD2-CB 3.73Å; L392-C424 HydrophobicContact CG-CB 4.01Å; L392-F426 HydrophobicContact CB-CD2 4.35Å; L392-F426 HydrophobicContact CB-CE2 3.43Å; L392-F426 VanDerWaalsContact CB-CE2 3.43Å; L392-F426 HydrophobicContact CB-CZ 3.84Å; L392-F426 HydrophobicContact CD2-CD2 4.23Å; L392-F426 HydrophobicContact CD2-CE2 3.92Å; L392-F426 HydrophobicContact CD2-CZ 4.21Å; L392-F426 HydrophobicContact CG-CE2 4.31Å; L392-I433 HydrophobicContact CD1-CD1 4.29Å; L392-I433 HydrophobicContact CD2-CD1 4.2Å; L392-I433 HydrophobicContact CD2-CG1 4.25Å; L392-I433 HydrophobicContact CD2-CG2 3.56Å
393T98.8Very high97.2Very high1 Ų117.5 Ų17.51%0.00610%0.096CC..EExtended strand (participates in β ladder)trans-120.7146.9176.655.60000110.7A352 H375 V379 K381 V382 V391 A400 R401 W403A352-T393 HydrophobicContact CB-CG2 3.75Å; H375-T393 PolarHBondContact NE2-OG1 3.29Å; V379-T393 HydrophobicContact CG1-CG2 3.95Å; K381-T393 WeakPolarHBondContact O-CA 3.35Å; V382-T393 HydrophobicContact CG2-CG2 4.24Å; V391-T393 HydrophobicContact CG1-CG2 4.05Å; T393-A400 CarbonylContact O-C 3.58Å; T393-A400 WeakPolarHBondContact O-CA 3.43Å; T393-A400 VanDerWaalsContact O-CB 3.26Å; T393-A400 WeakPolarHBondContact O-CB 3.27Å; T393-R401 PolarHBondContact N-O 2.8Å; T393-R401 PolarHBondContact O-N 3.49Å; T393-R401 PolarHBondContact OG1-O 2.89Å; T393-W403 PolarHBondContact OG1-NE1 2.78Å
394A98.7Very high97.2Very high0 Ų017.7 Ų17.70%010%0.095CC..EExtended strand (participates in β ladder)trans-118.5142.9169.800000110.2V379 S380 K381 V421 C424V379-A394 CarbonylContact C-O 3.42Å; V379-A394 WeakPolarHBondContact CA-O 3.48Å; V379-A394 WeakPolarHBondContact CG1-O 3.3Å; S380-A394 PolarHBondContact N-O 3.23Å; K381-A394 HydrophobicContact CB-CB 4.26Å; K381-A394 PolarHBondContact O-N 3.42Å; A394-V421 HydrophobicContact CB-CB 4.11Å; A394-V421 HydrophobicContact CB-CG1 3.64Å; A394-C424 HydrophobicContact CB-CB 3.88Å; A394-C424 VanDerWaalsContact CB-SG 3.54Å
395S98.8Very high97.1Very high0 Ų016.9 Ų16.90%09%0.092CC..EExtended strand (participates in β ladder)trans-140.5156.5-170.6175.60000113.9H375 G377 E378 D397 K398 T399 V421H375-S395 WeakPolarHBondContact CE1-CB 3.38Å; H375-S395 WeakPolarHBondContact ND1-CB 3.47Å; H375-S395 PolarHBondContact ND1-OG 3.04Å; G377-S395 PolarHBondContact O-OG 3.19Å; G377-S395 VanDerWaalsContact O-OG 3.07Å; E378-S395 CarbonylContact O-C 3.54Å; E378-S395 WeakPolarHBondContact O-CA 3.48Å; E378-S395 VanDerWaalsContact O-CB 3.27Å; E378-S395 WeakPolarHBondContact O-CB 3.16Å; E378-S395 PolarHBondContact O-OG 2.93Å; S395-D397 VanDerWaalsContact CB-OD1 3.32Å; S395-D397 WeakPolarHBondContact CB-OD1 3.37Å; S395-D397 PolarHBondContact O-N 2.89Å; S395-D397 PolarHBondContact OG-N 2.87Å; S395-D397 VanDerWaalsContact OG-N 3.08Å; S395-D397 PolarHBondContact OG-OD1 2.93Å; S395-K398 PolarHBondContact O-N 3.44Å; S395-T399 PolarHBondContact N-O 3.41Å; S395-T399 VanDerWaalsContact N-O 3.14Å; S395-V421 PolarHBondContact N-O 3.02Å; S395-V421 PolarHBondContact O-N 3Å
396S98.7Very high96.8Very high30 Ų3022 Ų2221%0.2112%0.116CC..THydrogen-bonded Turntrans-65.8-13.3168.964.20000113.4E378 K398E378-S396 PolarHBondContact N-OG 3.49Å; E378-S396 PolarHBondContact O-N 3.11Å; S396-K398 PolarHBondContact O-N 3.09Å
397D98.6Very high96.8Very high29 Ų2925.6 Ų25.616%0.15514%0.137CC..THydrogen-bonded Turntrans-71.27.817082.6-4.6000114.1H375 E376 S395 T399 R401H375-D397 WeakPolarHBondContact CA-OD2 3.17Å; H375-D397 IonicContact CE1-OD1 2.89Å; H375-D397 IonicContact CE1-OD2 3.42Å; H375-D397 IonicContact CG-OD2 2.65Å; H375-D397 VanDerWaalsContact ND1-CG 3.26Å; H375-D397 IonicContact ND1-OD1 3.55Å; H375-D397 PolarHBondContact ND1-OD1 3.13Å; H375-D397 VanDerWaalsContact ND1-OD1 3.16Å; H375-D397 IonicContact ND1-OD2 2.64Å; H375-D397 PolarHBondContact ND1-OD2 2.78Å; E376-D397 HydrophobicContact CB-CB 4.1Å; E376-D397 PolarHBondContact N-OD2 3.18Å; E376-D397 VanDerWaalsContact N-OD2 3.14Å; S395-D397 VanDerWaalsContact CB-OD1 3.32Å; S395-D397 WeakPolarHBondContact CB-OD1 3.37Å; S395-D397 PolarHBondContact O-N 2.89Å; S395-D397 PolarHBondContact OG-N 2.87Å; S395-D397 VanDerWaalsContact OG-N 3.08Å; S395-D397 PolarHBondContact OG-OD1 2.93Å; D397-T399 VanDerWaalsContact CG-OG1 3.29Å; D397-T399 PolarHBondContact O-N 2.78Å; D397-T399 WeakPolarHBondContact OD1-CA 3.23Å; D397-T399 WeakPolarHBondContact OD1-CB 3.43Å; D397-T399 PolarHBondContact OD1-N 3.09Å; D397-T399 PolarHBondContact OD1-OG1 3.37Å; D397-T399 PolarHBondContact OD2-OG1 2.78Å; D397-R401 IonicContact OD2-CZ 3.47Å; D397-R401 IonicContact OD2-NE 2.96Å; D397-R401 IonicContact OD2-NH2 3.57Å; D397-R401 PolarHBondContact OD2-NH2 2.85Å
398K98.7Very high97Very high93 Ų9324.3 Ų24.340%0.40413%0.131SC..SBendtrans71.112.7176.8-40.5174.2177.6-164.90113.6S395 S396 T418 D419S395-K398 PolarHBondContact O-N 3.44Å; S396-K398 PolarHBondContact O-N 3.09Å; K398-T418 WeakPolarHBondContact CD-O 3.33Å; K398-T418 WeakPolarHBondContact CE-O 3.38Å; K398-T418 PolarHBondContact NZ-O 3.16Å; K398-D419 WeakPolarHBondContact CB-O 3.44Å
399T98.7Very high97.2Very high18 Ų1829 Ų2911%0.1115%0.152CC..  trans-117.1153.5176.874.70000111.4H375 S395 D397 R401 I413H375-T399 PolarHBondContact CE1-OG1 2.77Å; H375-T399 VanDerWaalsContact CE1-OG1 3.31Å; H375-T399 PolarHBondContact ND1-OG1 2.93Å; S395-T399 PolarHBondContact N-O 3.41Å; S395-T399 VanDerWaalsContact N-O 3.14Å; D397-T399 VanDerWaalsContact CG-OG1 3.29Å; D397-T399 PolarHBondContact O-N 2.78Å; D397-T399 WeakPolarHBondContact OD1-CA 3.23Å; D397-T399 WeakPolarHBondContact OD1-CB 3.43Å; D397-T399 PolarHBondContact OD1-N 3.09Å; D397-T399 PolarHBondContact OD1-OG1 3.37Å; D397-T399 PolarHBondContact OD2-OG1 2.78Å; T399-R401 PolarHBondContact OG1-NE 2.87Å; T399-I413 HydrophobicContact CG2-CG2 4.11Å
400A98.7Very high97.4Very high1 Ų129 Ų291%0.00815%0.151CC..EExtended strand (participates in β ladder)trans-109.3144.7155.700000108.8L392 T393 L414 T435L392-A400 HydrophobicContact CD1-CB 4.2Å; T393-A400 CarbonylContact O-C 3.58Å; T393-A400 WeakPolarHBondContact O-CA 3.43Å; T393-A400 VanDerWaalsContact O-CB 3.26Å; T393-A400 WeakPolarHBondContact O-CB 3.27Å; A400-L414 HydrophobicContact CB-CB 4.15Å; A400-L414 HydrophobicContact CB-CD1 4.24Å; A400-L414 PolarHBondContact N-O 3.16Å; A400-L414 VanDerWaalsContact N-O 3.11Å; A400-L414 WeakPolarHBondContact O-CA 3.47Å; A400-L414 WeakPolarHBondContact O-CB 3.5Å; A400-L414 PolarHBondContact O-N 3.34Å; A400-T435 HydrophobicContact CB-CG2 3.7Å
401R98.7Very high97.4Very high23 Ų2331.2 Ų31.29%0.08716%0.161CC..EExtended strand (participates in β ladder)trans-130.7141.6-174.6-68.4-176.8-167.7-16017.7111.6G374 H375 L392 T393 D397 T399 W403 L410 D412 I413G374-R401 VanDerWaalsContact C-CZ 3.49Å; G374-R401 PolarHBondContact O-NH1 2.83Å; G374-R401 PolarHBondContact O-NH2 2.56Å; H375-R401 VanDerWaalsContact CE1-CD 3.43Å; H375-R401 WeakPolarHBondContact CE1-CD 3.35Å; H375-R401 VanDerWaalsContact CE1-CG 3.43Å; H375-R401 WeakPolarHBondContact CE1-CG 3.36Å; H375-R401 PolarHBondContact ND1-NE 3.15Å; L392-R401 CarbonylContact C-O 3.58Å; L392-R401 WeakPolarHBondContact CA-O 3.5Å; T393-R401 PolarHBondContact N-O 2.8Å; T393-R401 PolarHBondContact O-N 3.49Å; T393-R401 PolarHBondContact OG1-O 2.89Å; D397-R401 IonicContact OD2-CZ 3.47Å; D397-R401 IonicContact OD2-NE 2.96Å; D397-R401 IonicContact OD2-NH2 3.57Å; D397-R401 PolarHBondContact OD2-NH2 2.85Å; T399-R401 PolarHBondContact OG1-NE 2.87Å; R401-W403 HydrophobicContact CB-CZ2 3.53Å; R401-W403 HydrophobicContact CG-CZ2 4.17Å; R401-W403 PolarHBondContact O-NE1 2.55Å; R401-L410 HydrophobicContact CB-CD1 3.72Å; R401-L410 HydrophobicContact CG-CD1 4.05Å; R401-D412 WeakPolarHBondContact CA-O 3.34Å; R401-I413 HydrophobicContact CG-CG1 4.33Å; R401-I413 HydrophobicContact CG-CG2 4.31Å
402L98.4Very high97.4Very high0 Ų032.3 Ų32.30%017%0.167CC..EExtended strand (participates in β ladder)trans-109.2128.2-178.9-172.169.3000109.3F82 L390 V391 L392 K411 D412 F426F82-L402 HydrophobicContact CD2-CD2 3.92Å; F82-L402 HydrophobicContact CE2-CD2 3.62Å; L390-L402 HydrophobicContact CB-CD1 3.93Å; L390-L402 HydrophobicContact CD1-CD1 4.17Å; L390-L402 HydrophobicContact CD1-CD2 4.07Å; L390-L402 HydrophobicContact CD1-CG 4.28Å; V391-L402 CarbonylContact O-C 3.54Å; V391-L402 WeakPolarHBondContact O-CA 3.25Å; L392-L402 HydrophobicContact CB-CD1 4.38Å; L402-K411 HydrophobicContact CG-CB 4.5Å; L402-K411 WeakPolarHBondContact O-CA 3.38Å; L402-K411 PolarHBondContact O-N 3.05Å; L402-D412 HydrophobicContact CB-CB 3.97Å; L402-D412 HydrophobicContact CD2-CB 4.33Å; L402-D412 PolarHBondContact N-O 3.43Å; L402-D412 PolarHBondContact O-N 2.75Å; L402-D412 VanDerWaalsContact O-N 3.14Å; L402-F426 HydrophobicContact CD1-CE1 4.38Å; L402-F426 HydrophobicContact CD1-CZ 3.6Å
403W98.4Very high97.4Very high3 Ų335.9 Ų35.91%0.01119%0.185CC..EExtended strand (participates in β ladder)trans-127.8147-171.5-44.684.9000110.9L372 I373 H375 L390 V391 T393 R401 E409 L410L372-W403 HydrophobicContact CB-CD2 3.85Å; L372-W403 HydrophobicContact CB-CE3 3.98Å; L372-W403 HydrophobicContact CB-CG 4.17Å; L372-W403 HydrophobicContact CB-CZ3 4.38Å; L372-W403 HydrophobicContact CD1-CB 3.84Å; L372-W403 HydrophobicContact CD1-CD2 4.35Å; L372-W403 HydrophobicContact CD1-CG 3.76Å; L372-W403 HydrophobicContact CD2-CB 3.92Å; L372-W403 HydrophobicContact CD2-CG 4.28Å; L372-W403 HydrophobicContact CG-CB 4.36Å; L372-W403 HydrophobicContact CG-CD2 4.45Å; L372-W403 HydrophobicContact CG-CG 4.28Å; I373-W403 WeakPolarHBondContact O-CH2 3.46Å; I373-W403 VanDerWaalsContact O-CZ3 3.29Å; I373-W403 WeakPolarHBondContact O-CZ3 3.2Å; H375-W403 AromaticContact CD2-CZ2 3.84Å; L390-W403 CarbonylContact C-O 3.31Å; L390-W403 WeakPolarHBondContact CA-O 3.17Å; L390-W403 WeakPolarHBondContact CD2-O 3.35Å; V391-W403 HydrophobicContact CB-CB 4.46Å; V391-W403 PolarHBondContact N-O 2.99Å; V391-W403 PolarHBondContact O-N 2.73Å; T393-W403 PolarHBondContact OG1-NE1 2.78Å; R401-W403 HydrophobicContact CB-CZ2 3.53Å; R401-W403 HydrophobicContact CG-CZ2 4.17Å; R401-W403 PolarHBondContact O-NE1 2.55Å; W403-E409 WeakPolarHBondContact CA-O 3.36Å; W403-L410 HydrophobicContact CD2-CD1 3.94Å; W403-L410 HydrophobicContact CE3-CB 3.8Å; W403-L410 HydrophobicContact CE3-CD1 3.8Å; W403-L410 HydrophobicContact CE3-CG 4.37Å; W403-L410 HydrophobicContact CH2-CD1 3.88Å; W403-L410 HydrophobicContact CH2-CD2 4.49Å; W403-L410 HydrophobicContact CZ2-CD1 4.02Å; W403-L410 HydrophobicContact CZ3-CB 3.69Å; W403-L410 HydrophobicContact CZ3-CD1 3.77Å; W403-L410 HydrophobicContact CZ3-CD2 4.4Å; W403-L410 HydrophobicContact CZ3-CG 4.16Å
404D96.5Very high97.4Very high30 Ų3036 Ų3616%0.1619%0.186CC..EExtended strand (participates in β ladder)trans-81.5127.3169.2-179.7-76.9000110.7E406 T407 G408 E409 K411D404-E406 PolarHBondContact O-N 3.37Å; D404-E406 PolarHBondContact OD1-N 2.77Å; D404-E406 VanDerWaalsContact OD1-N 3.08Å; D404-T407 WeakPolarHBondContact CB-OG1 3.33Å; D404-T407 WeakPolarHBondContact OD1-CB 3.31Å; D404-T407 PolarHBondContact OD1-N 2.87Å; D404-T407 PolarHBondContact OD1-OG1 2.78Å; D404-G408 WeakPolarHBondContact O-CA 3.3Å; D404-G408 PolarHBondContact O-N 2.92Å; D404-E409 HydrophobicContact CB-CB 4.46Å; D404-E409 PolarHBondContact N-O 3.46Å; D404-K411 HydrophobicContact CB-CD 4.31Å; D404-K411 HydrophobicContact CB-CG 4.03Å
405V94.9Very high97.3Very high0 Ų039.3 Ų39.30%021%0.209CC..THydrogen-bonded Turntrans-65.6-37.1-173.5162.10000112.6R342 V354 F384 N389 V391R342-V405 VanDerWaalsContact NH1-CG1 3.33Å; V354-V405 HydrophobicContact CG1-CG1 4.21Å; F384-V405 HydrophobicContact CD1-CG2 3.95Å; F384-V405 HydrophobicContact CE1-CG1 4.41Å; F384-V405 HydrophobicContact CE1-CG2 3.6Å; N389-V405 VanDerWaalsContact O-CB 3.29Å; N389-V405 WeakPolarHBondContact O-CB 3.48Å; N389-V405 VanDerWaalsContact O-CG2 3.29Å; N389-V405 WeakPolarHBondContact O-CG2 3.47Å; N389-V405 PolarHBondContact O-N 2.84Å; V391-V405 HydrophobicContact CG2-CG2 3.61Å
406E90.7Very high97.3Very high111 Ų11141.1 Ų41.152%0.51923%0.228SC..THydrogen-bonded Turntrans-81-43.7-173.7-63.2-71.8-165.200111.7R342 D404R342-E406 IonicContact CZ-OE1 2.69Å; R342-E406 IonicContact CZ-OE2 3.24Å; R342-E406 IonicContact NH1-OE1 3.41Å; R342-E406 PolarHBondContact NH1-OE1 3.18Å; R342-E406 IonicContact NH1-OE2 3.62Å; R342-E406 PolarHBondContact NH1-OE2 3.37Å; R342-E406 IonicContact NH2-OE1 2.95Å; R342-E406 PolarHBondContact NH2-OE1 3.13Å; R342-E406 IonicContact NH2-OE2 2.66Å; R342-E406 PolarHBondContact NH2-OE2 3.07Å; D404-E406 PolarHBondContact O-N 3.37Å; D404-E406 PolarHBondContact OD1-N 2.77Å; D404-E406 VanDerWaalsContact OD1-N 3.08Å
407T93.6Very high97.2Very high90 Ų9040.1 Ų40.155%0.55222%0.22SC*.THydrogen-bonded Turntrans-94.2-21.2-173.359.70000112.8D404 E409D404-T407 WeakPolarHBondContact CB-OG1 3.33Å; D404-T407 WeakPolarHBondContact OD1-CB 3.31Å; D404-T407 PolarHBondContact OD1-N 2.87Å; D404-T407 PolarHBondContact OD1-OG1 2.78Å; T407-E409 PolarHBondContact O-N 3.25Å; T407-E409 VanDerWaalsContact OG1-CB 3.28Å; T407-E409 WeakPolarHBondContact OG1-CB 3.44Å; T407-E409 PolarHBondContact OG1-N 3.11Å
408G95.7Very high97.2Very high15 Ų1543.6 Ų43.616%0.15524%0.242CC..  trans70.47.5-16800000113.7D404D404-G408 WeakPolarHBondContact O-CA 3.3Å; D404-G408 PolarHBondContact O-N 2.92Å
409E96.9Very high97.2Very high105 Ų10542 Ų4249%0.49124%0.238SC..  trans-68.6133.3-177.3-169.4-167.4159.400111W403 D404 T407 K411W403-E409 WeakPolarHBondContact CA-O 3.36Å; D404-E409 HydrophobicContact CB-CB 4.46Å; D404-E409 PolarHBondContact N-O 3.46Å; T407-E409 PolarHBondContact O-N 3.25Å; T407-E409 VanDerWaalsContact OG1-CB 3.28Å; T407-E409 WeakPolarHBondContact OG1-CB 3.44Å; T407-E409 PolarHBondContact OG1-N 3.11Å; E409-K411 PolarHBondContact O-N 3.27Å; E409-K411 IonicContact OE1-NZ 3.45Å; E409-K411 IonicContact OE2-NZ 3.24Å; E409-K411 PolarHBondContact OE2-NZ 2.79Å
410L98.1Very high97.2Very high58 Ų5844.3 Ų44.330%0.30425%0.248SC..EExtended strand (participates in β ladder)trans-69.2110.3170.9-179.459000110.1R401 W403 D412 I413R401-L410 HydrophobicContact CB-CD1 3.72Å; R401-L410 HydrophobicContact CG-CD1 4.05Å; W403-L410 HydrophobicContact CD2-CD1 3.94Å; W403-L410 HydrophobicContact CE3-CB 3.8Å; W403-L410 HydrophobicContact CE3-CD1 3.8Å; W403-L410 HydrophobicContact CE3-CG 4.37Å; W403-L410 HydrophobicContact CH2-CD1 3.88Å; W403-L410 HydrophobicContact CH2-CD2 4.49Å; W403-L410 HydrophobicContact CZ2-CD1 4.02Å; W403-L410 HydrophobicContact CZ3-CB 3.69Å; W403-L410 HydrophobicContact CZ3-CD1 3.77Å; W403-L410 HydrophobicContact CZ3-CD2 4.4Å; W403-L410 HydrophobicContact CZ3-CG 4.16Å; L410-D412 WeakPolarHBondContact CD1-O 3.38Å; L410-I413 HydrophobicContact CD1-CG1 4.22Å; L410-I413 HydrophobicContact CD2-CD1 3.81Å; L410-I413 HydrophobicContact CD2-CG1 3.78Å; L410-I413 HydrophobicContact CG-CG1 4.21Å
411K97.6Very high97.1Very high49 Ų4944.3 Ų44.321%0.21325%0.248CC..EExtended strand (participates in β ladder)trans-87.7-37.4179.9-63.9-59.1-177.8-177.40112.8K81 L390 L402 D404 E409K81-K411 WeakPolarHBondContact CE-O 3.36Å; K81-K411 PolarHBondContact NZ-O 2.58Å; L390-K411 HydrophobicContact CD2-CG 4.34Å; L402-K411 HydrophobicContact CG-CB 4.5Å; L402-K411 WeakPolarHBondContact O-CA 3.38Å; L402-K411 PolarHBondContact O-N 3.05Å; D404-K411 HydrophobicContact CB-CD 4.31Å; D404-K411 HydrophobicContact CB-CG 4.03Å; E409-K411 PolarHBondContact O-N 3.27Å; E409-K411 IonicContact OE1-NZ 3.45Å; E409-K411 IonicContact OE2-NZ 3.24Å; E409-K411 PolarHBondContact OE2-NZ 2.79Å
412D97.8Very high97.1Very high23 Ų2345.2 Ų45.212%0.12325%0.252CS..EExtended strand (participates in β ladder)trans-152.1153.8178.5-142.39.2000113.8K81 F82 R401 L402 L410K81-D412 WeakPolarHBondContact CA-OD2 3.4Å; K81-D412 HydrophobicContact CD-CB 4.28Å; K81-D412 WeakPolarHBondContact CD-OD1 3.4Å; K81-D412 IonicContact NZ-OD1 3.58Å; K81-D412 PolarHBondContact NZ-OD1 2.85Å; F82-D412 PolarHBondContact N-OD2 2.79Å; R401-D412 WeakPolarHBondContact CA-O 3.34Å; L402-D412 HydrophobicContact CB-CB 3.97Å; L402-D412 HydrophobicContact CD2-CB 4.33Å; L402-D412 PolarHBondContact N-O 3.43Å; L402-D412 PolarHBondContact O-N 2.75Å; L402-D412 VanDerWaalsContact O-N 3.14Å; L410-D412 WeakPolarHBondContact CD1-O 3.38Å
413I98.3Very high96.9Very high75 Ų7546 Ų4639%0.38526%0.258SS..EExtended strand (participates in β ladder)trans-121.4108.3173.6-54.4176.1000108.2T399 R401 L410 S415T399-I413 HydrophobicContact CG2-CG2 4.11Å; R401-I413 HydrophobicContact CG-CG1 4.33Å; R401-I413 HydrophobicContact CG-CG2 4.31Å; L410-I413 HydrophobicContact CD1-CG1 4.22Å; L410-I413 HydrophobicContact CD2-CD1 3.81Å; L410-I413 HydrophobicContact CD2-CG1 3.78Å; L410-I413 HydrophobicContact CG-CG1 4.21Å; I413-S415 PolarHBondContact O-N 2.93Å
414L98.4Very high96.9Very high2 Ų246.4 Ų46.41%0.0126%0.261CS..EExtended strand (participates in β ladder)trans-83.993.1175.9-49.2-176.7000108.1F82 L392 A400 I433 W445F82-L414 HydrophobicContact CB-CD2 3.95Å; L392-L414 HydrophobicContact CD1-CD1 4.03Å; A400-L414 HydrophobicContact CB-CB 4.15Å; A400-L414 HydrophobicContact CB-CD1 4.24Å; A400-L414 PolarHBondContact N-O 3.16Å; A400-L414 VanDerWaalsContact N-O 3.11Å; A400-L414 WeakPolarHBondContact O-CA 3.47Å; A400-L414 WeakPolarHBondContact O-CB 3.5Å; A400-L414 PolarHBondContact O-N 3.34Å; L414-I433 HydrophobicContact CD1-CD1 3.84Å; L414-I433 HydrophobicContact CD1-CG2 4Å; L414-W445 HydrophobicContact CB-CD2 3.97Å; L414-W445 HydrophobicContact CB-CE3 4Å; L414-W445 HydrophobicContact CB-CH2 3.82Å; L414-W445 HydrophobicContact CB-CZ2 3.79Å; L414-W445 HydrophobicContact CB-CZ3 3.93Å; L414-W445 HydrophobicContact CD1-CD2 4.1Å; L414-W445 HydrophobicContact CD1-CG 4Å; L414-W445 HydrophobicContact CD2-CD2 4.11Å; L414-W445 HydrophobicContact CD2-CE3 3.91Å; L414-W445 HydrophobicContact CD2-CG 4.41Å; L414-W445 HydrophobicContact CD2-CZ3 4.45Å; L414-W445 HydrophobicContact CG-CD2 4.28Å; L414-W445 HydrophobicContact CG-CE3 4.4Å
415S97.6Very high96.9Very high70 Ų7046.3 Ų46.349%0.4927%0.265SS..  trans-110.6155.6-171.160.10000113.6I413 R443 W445I413-S415 PolarHBondContact O-N 2.93Å; S415-R443 PolarHBondContact O-NH1 2.66Å; S415-R443 VanDerWaalsContact O-NH1 3.09Å; S415-W445 WeakPolarHBondContact O-CH2 3.38Å
416G97.3Very high97Very high39 Ų3947.5 Ų47.540%0.40227%0.27SS..  trans124.4-6.6164.200000114.5R443G416-R443 PolarHBondContact O-NH1 3.4Å; G416-R443 PolarHBondContact O-NH2 3.31Å
417H98.3Very high97.2Very high9 Ų942.7 Ų42.74%0.04225%0.247CC..  trans-53.7145.1162.6-83.1-67000109.5V421 T435 S437 D439 T441 R443H417-V421 HydrophobicContact CB-CG2 4.06Å; H417-T435 PolarHBondContact NE2-OG1 2.95Å; H417-S437 VanDerWaalsContact CE1-CB 3.42Å; H417-S437 WeakPolarHBondContact CE1-CB 3.37Å; H417-S437 WeakPolarHBondContact ND1-CB 3.34Å; H417-D439 WeakPolarHBondContact CA-OD2 3.18Å; H417-D439 IonicContact CE1-OD1 3.16Å; H417-D439 IonicContact CG-OD2 3.81Å; H417-D439 IonicContact ND1-OD1 3.72Å; H417-D439 PolarHBondContact ND1-OD1 3.22Å; H417-D439 IonicContact ND1-OD2 2.96Å; H417-D439 PolarHBondContact ND1-OD2 3.23Å; H417-T441 PolarHBondContact CE1-OG1 3.25Å; H417-T441 PolarHBondContact ND1-OG1 3.25Å; H417-T441 VanDerWaalsContact ND1-OG1 3.09Å; H417-R443 VanDerWaalsContact N-CZ 3.31Å; H417-R443 WeakPolarHBondContact NE2-CD 3.36Å
418T98Very high97.2Very high101 Ų10141.4 Ų41.462%0.6223%0.233SC*.SBendtrans-95.2-8.6-176.255.30000113K398 D439K398-T418 WeakPolarHBondContact CD-O 3.33Å; K398-T418 WeakPolarHBondContact CE-O 3.38Å; K398-T418 PolarHBondContact NZ-O 3.16Å; T418-D439 PolarHBondContact N-OD2 3.49Å; T418-D439 VanDerWaalsContact OG1-CB 3.23Å; T418-D439 WeakPolarHBondContact OG1-CB 3.44Å; T418-D439 PolarHBondContact OG1-OD2 3.26Å
419D98.1Very high97Very high61 Ų6144.5 Ų44.533%0.32624%0.244SC..SBendtrans-142.4176.5179.2-147.7-25.3000110.3K398 S437 K438 D439K398-D419 WeakPolarHBondContact CB-O 3.44Å; D419-S437 PolarHBondContact O-OG 3.08Å; D419-K438 HydrophobicContact CB-CB 4.06Å; D419-D439 HydrophobicContact CB-CB 3.83Å
420E98.4Very high96.9Very high65 Ų6540 Ų4030%0.30422%0.224SC..  trans-51.2137-175.2-57.5177.6-156.300112.6S437 K438E420-S437 CarbonylContact O-C 3.1Å; E420-S437 WeakPolarHBondContact O-CA 3.26Å; E420-S437 VanDerWaalsContact O-CB 3.3Å; E420-S437 WeakPolarHBondContact O-CB 3.33Å; E420-S437 PolarHBondContact O-OG 3.44Å; E420-K438 HydrophobicContact CB-CD 4.03Å; E420-K438 HydrophobicContact CB-CG 4.26Å; E420-K438 VanDerWaalsContact CD-NZ 3.33Å; E420-K438 HydrophobicContact CG-CD 4.32Å; E420-K438 PolarHBondContact O-N 3.15Å; E420-K438 IonicContact OE1-NZ 3.96Å; E420-K438 PolarHBondContact OE1-NZ 2.85Å; E420-K438 WeakPolarHBondContact OE2-CE 3.35Å; E420-K438 IonicContact OE2-NZ 3.87Å; E420-K438 PolarHBondContact OE2-NZ 3.06Å
421V98.5Very high96.7Very high1 Ų141 Ų411%0.00623%0.229CC..EExtended strand (participates in β ladder)trans-91.3111.9172.2-174.10000107.5S380 A394 S395 H417 S423 T435 G436S380-V421 PolarHBondContact OG-O 3.06Å; A394-V421 HydrophobicContact CB-CB 4.11Å; A394-V421 HydrophobicContact CB-CG1 3.64Å; S395-V421 PolarHBondContact N-O 3.02Å; S395-V421 PolarHBondContact O-N 3Å; H417-V421 HydrophobicContact CB-CG2 4.06Å; V421-S423 WeakPolarHBondContact CG1-O 3.33Å; V421-T435 HydrophobicContact CG1-CG2 4.26Å; V421-G436 WeakPolarHBondContact CG1-O 3.26Å
422F97.1Very high96.6Very high42 Ų4238.9 Ų38.918%0.18422%0.22CC..EExtended strand (participates in β ladder)trans-97.8-16.5-176.465.6-102.9000113L95 T96 K381 G436 S437 K438L95-F422 HydrophobicContact CB-CZ 4.45Å; L95-F422 HydrophobicContact CD2-CE1 4.13Å; L95-F422 HydrophobicContact CD2-CZ 3.8Å; L95-F422 HydrophobicContact CG-CE1 4.35Å; L95-F422 HydrophobicContact CG-CZ 3.85Å; T96-F422 VanDerWaalsContact O-CE2 3.27Å; T96-F422 WeakPolarHBondContact O-CE2 3.27Å; K381-F422 VanDerWaalsContact CG-O 3.28Å; K381-F422 WeakPolarHBondContact CG-O 3.33Å; F422-G436 PolarHBondContact N-O 3.19Å; F422-S437 WeakPolarHBondContact CE1-O 3.25Å; F422-K438 HydrophobicContact CD1-CG 4.1Å
423S95.7Very high96.7Very high18 Ų1837.8 Ų37.813%0.12621%0.214CC..EExtended strand (participates in β ladder)trans-141.4140.5-179.2179.80000111.2V98 V421 T435 G436V98-S423 WeakPolarHBondContact CG2-OG 3.5Å; V421-S423 WeakPolarHBondContact CG1-O 3.33Å; S423-T435 CarbonylContact O-C 3.6Å; S423-T435 VanDerWaalsContact O-CA 3.28Å; S423-T435 WeakPolarHBondContact O-CA 3.19Å; S423-G436 PolarHBondContact N-O 2.77Å; S423-G436 PolarHBondContact O-N 2.77Å
424C97.2Very high96.7Very high10 Ų1034.2 Ų34.27%0.06820%0.196CC..EExtended strand (participates in β ladder)trans-145.3142.1170.961.30000110.1L392 A394 I434 T435L392-C424 HydrophobicContact CD2-CB 3.73Å; L392-C424 HydrophobicContact CG-CB 4.01Å; A394-C424 HydrophobicContact CB-CB 3.88Å; A394-C424 VanDerWaalsContact CB-SG 3.54Å; C424-I434 CarbonylContact C-O 3.48Å; C424-I434 VanDerWaalsContact CA-O 3.27Å; C424-I434 WeakPolarHBondContact CA-O 3.27Å; C424-T435 HydrophobicContact CB-CG2 4.08Å
425A96.8Very high96.6Very high29 Ų2934.1 Ų34.124%0.2420%0.195CC..EExtended strand (participates in β ladder)trans-154.1149.1175.900000112.2I433 I434A425-I433 CarbonylContact O-C 3.39Å; A425-I433 WeakPolarHBondContact O-CA 3.24Å; A425-I434 HydrophobicContact CB-CG2 4.06Å; A425-I434 PolarHBondContact N-O 2.88Å; A425-I434 PolarHBondContact O-N 3.35Å
426F96.8Very high96.6Very high25 Ų2530.8 Ų30.811%0.1117%0.172CC..EExtended strand (participates in β ladder)trans-82.9153.8163.1-67.1-84.5000111F82 N385 L392 L402 T432 I433F82-F426 HydrophobicContact CZ-CE1 4.09Å; N385-F426 HydrophobicContact CB-CD1 4.41Å; N385-F426 HydrophobicContact CB-CD2 4.08Å; N385-F426 HydrophobicContact CB-CE1 4.13Å; N385-F426 HydrophobicContact CB-CE2 3.78Å; N385-F426 HydrophobicContact CB-CG 4.38Å; N385-F426 HydrophobicContact CB-CZ 3.81Å; L392-F426 HydrophobicContact CB-CD2 4.35Å; L392-F426 HydrophobicContact CB-CE2 3.43Å; L392-F426 VanDerWaalsContact CB-CE2 3.43Å; L392-F426 HydrophobicContact CB-CZ 3.84Å; L392-F426 HydrophobicContact CD2-CD2 4.23Å; L392-F426 HydrophobicContact CD2-CE2 3.92Å; L392-F426 HydrophobicContact CD2-CZ 4.21Å; L392-F426 HydrophobicContact CG-CE2 4.31Å; L402-F426 HydrophobicContact CD1-CE1 4.38Å; L402-F426 HydrophobicContact CD1-CZ 3.6Å; F426-T432 WeakPolarHBondContact CA-O 3.17Å; F426-I433 HydrophobicContact CD1-CD1 4.13Å; F426-I433 HydrophobicContact CD1-CG1 3.53Å; F426-I433 HydrophobicContact CE1-CD1 3.54Å; F426-I433 HydrophobicContact CE1-CG1 3.49Å; F426-I433 VanDerWaalsContact CE1-CG1 3.49Å; F426-I433 HydrophobicContact CG-CG1 4.34Å; F426-I433 HydrophobicContact CZ-CD1 4.04Å; F426-I433 HydrophobicContact CZ-CG1 4.27Å
427N95.6Very high96.7Very high9 Ų928.9 Ų28.95%0.04815%0.153CC..  trans-73.8173.5155.974.5-24.4000111F100 S103 E429 S430 D431 T432F100-N427 HydrophobicContact CD2-CB 4.19Å; F100-N427 HydrophobicContact CE2-CB 4.5Å; S103-N427 PolarHBondContact O-ND2 3.03Å; N427-E429 VanDerWaalsContact C-N 3.28Å; N427-E429 PolarHBondContact O-N 3.33Å; N427-S430 PolarHBondContact O-N 3.29Å; N427-S430 WeakPolarHBondContact OD1-CA 3.43Å; N427-S430 PolarHBondContact OD1-N 3.39Å; N427-D431 PolarHBondContact ND2-OD1 3.47Å; N427-D431 PolarHBondContact OD1-N 2.59Å; N427-D431 VanDerWaalsContact OD1-N 3.16Å; N427-D431 PolarHBondContact OD1-OD1 3.49Å; N427-T432 PolarHBondContact N-O 3.39Å; N427-T432 PolarHBondContact OD1-N 3.42Å; N427-T432 PolarHBondContact OD1-O 3.36Å
428Y92.4Very high96.6Very high64 Ų6433.5 Ų33.525%0.25117%0.173SC..THydrogen-bonded Turntrans-60.1-31.7-174.4-177-99000114.6Y11 K102 S386Y11-Y428 HydrophobicContact CD2-CE1 4.02Å; Y11-Y428 PolarHBondContact N-OH 3.43Å; Y11-Y428 PolarHBondContact O-OH 3.16Å; Y11-Y428 VanDerWaalsContact O-OH 3.13Å; K102-Y428 HydrophobicContact CG-CG 4.2Å; K102-Y428 WeakPolarHBondContact O-CB 3.5Å; K102-Y428 PolarHBondContact O-N 3.13Å; S386-Y428 WeakPolarHBondContact CB-O 3.18Å; S386-Y428 PolarHBondContact OG-O 3.12Å
429E91.6Very high96.6Very high80 Ų8029.8 Ų29.837%0.37415%0.149SC..THydrogen-bonded Turntrans-88.5-6178.9-67.4-65.3149.900113.1K73 N427 D431K73-E429 IonicContact NZ-OE2 3.45Å; K73-E429 PolarHBondContact NZ-OE2 3.23Å; N427-E429 VanDerWaalsContact C-N 3.28Å; N427-E429 PolarHBondContact O-N 3.33Å; E429-D431 PolarHBondContact O-N 3.07Å
430S94.9Very high96.5Very high10 Ų1027.9 Ų27.97%0.0714%0.139CC..SBendtrans56.930.7-175.5-61.40000114.7S386 N427S386-S430 PolarHBondContact N-OG 3.2Å; S386-S430 PolarHBondContact OG-OG 2.75Å; N427-S430 PolarHBondContact O-N 3.29Å; N427-S430 WeakPolarHBondContact OD1-CA 3.43Å; N427-S430 PolarHBondContact OD1-N 3.39Å
431D94.6Very high96.4Very high80 Ų8025.6 Ų25.643%0.42813%0.129SC..SBendtrans-97.9-9.7172.972.3-4.4000112.8N427 E429N427-D431 PolarHBondContact ND2-OD1 3.47Å; N427-D431 PolarHBondContact OD1-N 2.59Å; N427-D431 VanDerWaalsContact OD1-N 3.16Å; N427-D431 PolarHBondContact OD1-OD1 3.49Å; E429-D431 PolarHBondContact O-N 3.07Å
432T96.5Very high96.4Very high3 Ų325.5 Ų25.52%0.01813%0.129CC..  trans-138.8135.1-177.9-51.10000109.6F100 F426 N427 I444 W445 K446F100-T432 HydrophobicContact CE2-CG2 4.1Å; F100-T432 HydrophobicContact CZ-CG2 3.71Å; F426-T432 WeakPolarHBondContact CA-O 3.17Å; N427-T432 PolarHBondContact N-O 3.39Å; N427-T432 PolarHBondContact OD1-N 3.42Å; N427-T432 PolarHBondContact OD1-O 3.36Å; T432-I444 HydrophobicContact CG2-CG2 3.57Å; T432-W445 CarbonylContact C-O 3.51Å; T432-W445 WeakPolarHBondContact CA-O 3.49Å; T432-K446 HydrophobicContact CG2-CD 4.49Å; T432-K446 HydrophobicContact CG2-CG 3.9Å; T432-K446 WeakPolarHBondContact OG1-CE 3.23Å
433I98.1Very high96.4Very high0 Ų024.5 Ų24.50%012%0.124CC..EExtended strand (participates in β ladder)trans-113.3144.5173.4-62.8168.2000109.2F82 L392 L414 A425 F426 T435 I444 W445F82-I433 HydrophobicContact CD1-CD1 3.95Å; F82-I433 HydrophobicContact CD1-CG1 4.19Å; F82-I433 HydrophobicContact CD2-CD1 3.77Å; F82-I433 HydrophobicContact CE1-CD1 3.95Å; F82-I433 HydrophobicContact CE1-CG1 4.01Å; F82-I433 HydrophobicContact CE2-CD1 3.79Å; F82-I433 HydrophobicContact CG-CD1 3.87Å; F82-I433 HydrophobicContact CZ-CD1 3.87Å; F82-I433 HydrophobicContact CZ-CG1 4.26Å; L392-I433 HydrophobicContact CD1-CD1 4.29Å; L392-I433 HydrophobicContact CD2-CD1 4.2Å; L392-I433 HydrophobicContact CD2-CG1 4.25Å; L392-I433 HydrophobicContact CD2-CG2 3.56Å; L414-I433 HydrophobicContact CD1-CD1 3.84Å; L414-I433 HydrophobicContact CD1-CG2 4Å; A425-I433 CarbonylContact O-C 3.39Å; A425-I433 WeakPolarHBondContact O-CA 3.24Å; F426-I433 HydrophobicContact CD1-CD1 4.13Å; F426-I433 HydrophobicContact CD1-CG1 3.53Å; F426-I433 HydrophobicContact CE1-CD1 3.54Å; F426-I433 HydrophobicContact CE1-CG1 3.49Å; F426-I433 VanDerWaalsContact CE1-CG1 3.49Å; F426-I433 HydrophobicContact CG-CG1 4.34Å; F426-I433 HydrophobicContact CZ-CD1 4.04Å; F426-I433 HydrophobicContact CZ-CG1 4.27Å; I433-T435 HydrophobicContact CG2-CG2 4.24Å; I433-I444 WeakPolarHBondContact O-CA 3.3Å; I433-W445 HydrophobicContact CB-CB 4.13Å; I433-W445 PolarHBondContact O-N 3Å; I433-W445 HydrophobicContact CB-CG 4.36Å; I433-W445 PolarHBondContact N-O 3.41Å
434I98Very high96.5Very high0 Ų023.7 Ų23.70%012%0.118CC..EExtended strand (participates in β ladder)trans-114.7139.7164.3-173.3162.5000109.5V98 F100 F107 C424 A425 R443 I444V98-I434 HydrophobicContact CB-CD1 4.09Å; V98-I434 HydrophobicContact CB-CG1 4.49Å; V98-I434 HydrophobicContact CG2-CD1 4.36Å; V98-I434 HydrophobicContact CG2-CG1 4.25Å; F100-I434 HydrophobicContact CD2-CB 3.93Å; F100-I434 HydrophobicContact CD2-CG2 3.42Å; F100-I434 VanDerWaalsContact CD2-CG2 3.42Å; F100-I434 HydrophobicContact CE1-CB 4.29Å; F100-I434 HydrophobicContact CE1-CD1 4.38Å; F100-I434 HydrophobicContact CE2-CB 3.39Å; F100-I434 HydrophobicContact CE2-CG2 3.42Å; F100-I434 VanDerWaalsContact CE2-CG2 3.42Å; F100-I434 HydrophobicContact CG-CG2 4.1Å; F100-I434 HydrophobicContact CZ-CB 3.58Å; F100-I434 HydrophobicContact CZ-CD1 4.46Å; F100-I434 HydrophobicContact CZ-CG2 4.06Å; F107-I434 HydrophobicContact CB-CD1 3.84Å; F107-I434 HydrophobicContact CD1-CD1 4.41Å; F107-I434 HydrophobicContact CD2-CD1 3.61Å; F107-I434 HydrophobicContact CE2-CD1 4.27Å; F107-I434 HydrophobicContact CG-CD1 3.7Å; C424-I434 CarbonylContact C-O 3.48Å; C424-I434 VanDerWaalsContact CA-O 3.27Å; C424-I434 WeakPolarHBondContact CA-O 3.27Å; A425-I434 HydrophobicContact CB-CG2 4.06Å; A425-I434 PolarHBondContact N-O 2.88Å; A425-I434 PolarHBondContact O-N 3.35Å; I434-R443 CarbonylContact C-O 3.53Å; I434-R443 WeakPolarHBondContact CA-O 3.47Å; I434-I444 HydrophobicContact CB-CD1 4.05Å; I434-I444 HydrophobicContact CD1-CD1 3.8Å; I434-I444 HydrophobicContact CG1-CD1 3.79Å
435T98.4Very high96.6Very high0 Ų023.6 Ų23.60%012%0.116CC..EExtended strand (participates in β ladder)trans-125.2138.1167.955.70000110A400 H417 V421 S423 C424 I433 C442 R443 W445A400-T435 HydrophobicContact CB-CG2 3.7Å; H417-T435 PolarHBondContact NE2-OG1 2.95Å; V421-T435 HydrophobicContact CG1-CG2 4.26Å; S423-T435 CarbonylContact O-C 3.6Å; S423-T435 VanDerWaalsContact O-CA 3.28Å; S423-T435 WeakPolarHBondContact O-CA 3.19Å; C424-T435 HydrophobicContact CB-CG2 4.08Å; I433-T435 HydrophobicContact CG2-CG2 4.24Å; T435-C442 VanDerWaalsContact O-CA 3.25Å; T435-C442 WeakPolarHBondContact O-CA 3.47Å; T435-C442 CarbonylContact O-C 3.53Å; T435-R443 PolarHBondContact N-O 2.99Å; T435-R443 PolarHBondContact O-N 3.17Å; T435-R443 WeakPolarHBondContact OG1-CB 3.36Å; T435-W445 PolarHBondContact OG1-NE1 2.82Å
436G97.6Very high96.5Very high0 Ų026 Ų260%012%0.121CC..EExtended strand (participates in β ladder)trans-114.7135.7173.400000110.3V421 F422 S423V421-G436 WeakPolarHBondContact CG1-O 3.26Å; F422-G436 PolarHBondContact N-O 3.19Å; S423-G436 PolarHBondContact N-O 2.77Å; S423-G436 PolarHBondContact O-N 2.77Å
437S98.2Very high96.5Very high0 Ų026.1 Ų26.10%012%0.122CC..EExtended strand (participates in β ladder)trans-130.6155.7-175.5169.60000112.7H417 D419 E420 F422 D439 N440 T441H417-S437 VanDerWaalsContact CE1-CB 3.42Å; H417-S437 WeakPolarHBondContact CE1-CB 3.37Å; H417-S437 WeakPolarHBondContact ND1-CB 3.34Å; D419-S437 PolarHBondContact O-OG 3.08Å; E420-S437 CarbonylContact O-C 3.1Å; E420-S437 WeakPolarHBondContact O-CA 3.26Å; E420-S437 VanDerWaalsContact O-CB 3.3Å; E420-S437 WeakPolarHBondContact O-CB 3.33Å; E420-S437 PolarHBondContact O-OG 3.44Å; F422-S437 WeakPolarHBondContact CE1-O 3.25Å; S437-D439 PolarHBondContact OG-OD2 3.37Å; S437-D439 PolarHBondContact OG-OD1 3.16Å; S437-D439 PolarHBondContact OG-N 3.26Å; S437-D439 PolarHBondContact O-N 3.32Å; S437-D439 WeakPolarHBondContact CB-OD1 3.32Å; S437-D439 VanDerWaalsContact CB-OD1 3.28Å; S437-D439 VanDerWaalsContact O-N 3.12Å; S437-N440 PolarHBondContact O-N 2.95Å; S437-N440 VanDerWaalsContact O-N 3.09Å; S437-T441 PolarHBondContact N-O 3.34Å
438K97.3Very high96.5Very high106 Ų10626.9 Ų26.946%0.46113%0.126SC..THydrogen-bonded Turntrans-62-10.2172.3-67.5-171.9-179.4169.40113.2D419 E420 F422 N440D419-K438 HydrophobicContact CB-CB 4.06Å; E420-K438 HydrophobicContact CB-CD 4.03Å; E420-K438 HydrophobicContact CB-CG 4.26Å; E420-K438 VanDerWaalsContact CD-NZ 3.33Å; E420-K438 HydrophobicContact CG-CD 4.32Å; E420-K438 PolarHBondContact O-N 3.15Å; E420-K438 IonicContact OE1-NZ 3.96Å; E420-K438 PolarHBondContact OE1-NZ 2.85Å; E420-K438 WeakPolarHBondContact OE2-CE 3.35Å; E420-K438 IonicContact OE2-NZ 3.87Å; E420-K438 PolarHBondContact OE2-NZ 3.06Å; F422-K438 HydrophobicContact CD1-CG 4.1Å; K438-N440 PolarHBondContact O-N 3.41Å; K438-N440 PolarHBondContact O-OD1 2.9Å
439D96.9Very high96.7Very high23 Ų2324.9 Ų24.912%0.12312%0.119CC..THydrogen-bonded Turntrans-74.14.7169.567.917.8000114.1H417 T418 D419 S437 T441H417-D439 WeakPolarHBondContact CA-OD2 3.18Å; H417-D439 IonicContact CE1-OD1 3.16Å; H417-D439 IonicContact CG-OD2 3.81Å; H417-D439 IonicContact ND1-OD1 3.72Å; H417-D439 PolarHBondContact ND1-OD1 3.22Å; H417-D439 IonicContact ND1-OD2 2.96Å; H417-D439 PolarHBondContact ND1-OD2 3.23Å; T418-D439 PolarHBondContact N-OD2 3.49Å; T418-D439 VanDerWaalsContact OG1-CB 3.23Å; T418-D439 WeakPolarHBondContact OG1-CB 3.44Å; T418-D439 PolarHBondContact OG1-OD2 3.26Å; D419-D439 HydrophobicContact CB-CB 3.83Å; S437-D439 PolarHBondContact OG-OD2 3.37Å; S437-D439 PolarHBondContact OG-OD1 3.16Å; S437-D439 PolarHBondContact OG-N 3.26Å; S437-D439 PolarHBondContact O-N 3.32Å; S437-D439 WeakPolarHBondContact CB-OD1 3.32Å; S437-D439 VanDerWaalsContact CB-OD1 3.28Å; S437-D439 VanDerWaalsContact O-N 3.12Å; D439-T441 WeakPolarHBondContact OD1-CA 3.43Å; D439-T441 PolarHBondContact OD2-OG1 3.31Å; D439-T441 PolarHBondContact OD1-OG1 3.21Å; D439-T441 PolarHBondContact OD1-N 3.19Å; D439-T441 WeakPolarHBondContact OD1-CG2 3.22Å; D439-T441 WeakPolarHBondContact OD1-CB 3.45Å; D439-T441 VanDerWaalsContact OD1-CB 3.23Å; D439-T441 PolarHBondContact O-N 2.6Å; D439-T441 VanDerWaalsContact CG-OG1 3.27Å
440N95.8Very high97Very high21 Ų2121.6 Ų21.611%0.11210%0.104CC..SBendtrans64.819.5-177.1-56.3-19.4000114.1A90 I92 P94 L95 S437 K438A90-N440 PolarHBondContact N-O 2.74Å; A90-N440 VanDerWaalsContact N-O 3.12Å; I92-N440 PolarHBondContact O-ND2 3.33Å; P94-N440 WeakPolarHBondContact CA-OD1 3.46Å; L95-N440 PolarHBondContact N-OD1 3.35Å; L95-N440 VanDerWaalsContact N-OD1 3.1Å; S437-N440 PolarHBondContact O-N 2.95Å; S437-N440 VanDerWaalsContact O-N 3.09Å; K438-N440 PolarHBondContact O-N 3.41Å; K438-N440 PolarHBondContact O-OD1 2.9Å
441T97.1Very high97.2Very high16 Ų1622.4 Ų22.410%0.09811%0.106CC..EExtended strand (participates in β ladder)trans-108.4147.6175.476.70000112.3I87 L88 R89 H417 S437 D439I87-T441 HydrophobicContact CD1-CG2 4.44Å; L88-T441 CarbonylContact O-C 3.59Å; L88-T441 WeakPolarHBondContact O-CA 3.29Å; L88-T441 WeakPolarHBondContact O-CB 3.39Å; R89-T441 HydrophobicContact CB-CG2 4.38Å; H417-T441 PolarHBondContact CE1-OG1 3.25Å; H417-T441 PolarHBondContact ND1-OG1 3.25Å; H417-T441 VanDerWaalsContact ND1-OG1 3.09Å; S437-T441 PolarHBondContact N-O 3.34Å; D439-T441 WeakPolarHBondContact OD1-CA 3.43Å; D439-T441 PolarHBondContact OD2-OG1 3.31Å; D439-T441 PolarHBondContact OD1-OG1 3.21Å; D439-T441 PolarHBondContact OD1-N 3.19Å; D439-T441 WeakPolarHBondContact OD1-CG2 3.22Å; D439-T441 WeakPolarHBondContact OD1-CB 3.45Å; D439-T441 VanDerWaalsContact OD1-CB 3.23Å; D439-T441 PolarHBondContact O-N 2.6Å; D439-T441 VanDerWaalsContact CG-OG1 3.27Å
442C97.4Very high97.3Very high0 Ų018.5 Ų18.50%09%0.085CC..EExtended strand (participates in β ladder)trans-105.7134.2162.9-57.90000107.6L88 V98 F107 T109 T435L88-C442 PolarHBondContact N-O 2.98Å; L88-C442 PolarHBondContact O-N 3.23Å; V98-C442 WeakPolarHBondContact CG1-SG 3.42Å; F107-C442 HydrophobicContact CE2-CB 4.19Å; T109-C442 VanDerWaalsContact CG2-SG 3.6Å; T435-C442 VanDerWaalsContact O-CA 3.25Å; T435-C442 WeakPolarHBondContact O-CA 3.47Å; T435-C442 CarbonylContact O-C 3.53Å
443R97.9Very high97.4Very high21 Ų2119.6 Ų19.68%0.0799%0.089CC..EExtended strand (participates in β ladder)trans-114.2137.5170.6-67.6178.6178.7-142.3-10.7110.4K86 I87 S415 G416 H417 I434 T435 W445K86-R443 WeakPolarHBondContact O-CA 3.44Å; I87-R443 HydrophobicContact CB-CG 4.31Å; I87-R443 HydrophobicContact CD1-CG 4.4Å; I87-R443 HydrophobicContact CG1-CG 4.08Å; S415-R443 PolarHBondContact O-NH1 2.66Å; S415-R443 VanDerWaalsContact O-NH1 3.09Å; G416-R443 PolarHBondContact O-NH1 3.4Å; G416-R443 PolarHBondContact O-NH2 3.31Å; H417-R443 VanDerWaalsContact N-CZ 3.31Å; H417-R443 WeakPolarHBondContact NE2-CD 3.36Å; I434-R443 CarbonylContact C-O 3.53Å; I434-R443 WeakPolarHBondContact CA-O 3.47Å; T435-R443 PolarHBondContact N-O 2.99Å; T435-R443 PolarHBondContact O-N 3.17Å; T435-R443 WeakPolarHBondContact OG1-CB 3.36Å; R443-W445 HydrophobicContact CB-CZ2 3.67Å; R443-W445 VanDerWaalsContact CD-CZ2 3.49Å; R443-W445 HydrophobicContact CG-CZ2 4.25Å; R443-W445 PolarHBondContact O-NE1 2.87Å
444I97.9Very high97.4Very high0 Ų021.2 Ų21.20%010%0.096CC..EExtended strand (participates in β ladder)trans-108.1130.3175.2-49.7-60.4000107.4Y85 K86 F100 F107 T121 T432 I433 I434Y85-I444 WeakPolarHBondContact CA-O 2.96Å; Y85-I444 WeakPolarHBondContact CB-O 3.43Å; Y85-I444 HydrophobicContact CD1-CB 4.2Å; Y85-I444 HydrophobicContact CD1-CG2 3.83Å; Y85-I444 PolarHBondContact N-O 3.07Å; K86-I444 HydrophobicContact CB-CB 4.24Å; K86-I444 HydrophobicContact CB-CG1 4.37Å; K86-I444 PolarHBondContact N-O 3.3Å; K86-I444 VanDerWaalsContact N-O 3.13Å; K86-I444 PolarHBondContact O-N 3.4Å; F100-I444 HydrophobicContact CE1-CD1 4.12Å; F100-I444 HydrophobicContact CZ-CD1 3.89Å; F107-I444 HydrophobicContact CD1-CD1 4.24Å; F107-I444 HydrophobicContact CE1-CD1 4.2Å; T121-I444 HydrophobicContact CG2-CD1 4.25Å; T121-I444 HydrophobicContact CG2-CG1 4.12Å; T121-I444 HydrophobicContact CG2-CG2 3.76Å; T432-I444 HydrophobicContact CG2-CG2 3.57Å; I433-I444 WeakPolarHBondContact O-CA 3.3Å; I434-I444 HydrophobicContact CB-CD1 4.05Å; I434-I444 HydrophobicContact CD1-CD1 3.8Å; I434-I444 HydrophobicContact CG1-CD1 3.79Å
445W98Very high97.3Very high9 Ų922.9 Ų22.93%0.03410%0.104CC..EExtended strand (participates in β ladder)trans-119.8129.7-178.9-39.579.5000108.2F82 G83 Q84 L414 S415 T432 I433 T435 R443F82-W445 HydrophobicContact CB-CB 3.82Å; G83-W445 CarbonylContact O-C 3.55Å; G83-W445 VanDerWaalsContact O-CA 3.28Å; G83-W445 WeakPolarHBondContact O-CA 3.33Å; Q84-W445 HydrophobicContact CB-CE3 4.04Å; Q84-W445 HydrophobicContact CB-CZ3 3.99Å; Q84-W445 HydrophobicContact CG-CE3 4.48Å; Q84-W445 HydrophobicContact CG-CZ3 4.36Å; L414-W445 HydrophobicContact CB-CD2 3.97Å; L414-W445 HydrophobicContact CB-CE3 4Å; L414-W445 HydrophobicContact CB-CH2 3.82Å; L414-W445 HydrophobicContact CB-CZ2 3.79Å; L414-W445 HydrophobicContact CB-CZ3 3.93Å; L414-W445 HydrophobicContact CD1-CD2 4.1Å; L414-W445 HydrophobicContact CD1-CG 4Å; L414-W445 HydrophobicContact CD2-CD2 4.11Å; L414-W445 HydrophobicContact CD2-CE3 3.91Å; L414-W445 HydrophobicContact CD2-CG 4.41Å; L414-W445 HydrophobicContact CD2-CZ3 4.45Å; L414-W445 HydrophobicContact CG-CD2 4.28Å; L414-W445 HydrophobicContact CG-CE3 4.4Å; S415-W445 WeakPolarHBondContact O-CH2 3.38Å; T432-W445 CarbonylContact C-O 3.51Å; T432-W445 WeakPolarHBondContact CA-O 3.49Å; I433-W445 HydrophobicContact CB-CB 4.13Å; I433-W445 PolarHBondContact O-N 3Å; I433-W445 HydrophobicContact CB-CG 4.36Å; I433-W445 PolarHBondContact N-O 3.41Å; T435-W445 PolarHBondContact OG1-NE1 2.82Å; R443-W445 HydrophobicContact CB-CZ2 3.67Å; R443-W445 VanDerWaalsContact CD-CZ2 3.49Å; R443-W445 HydrophobicContact CG-CZ2 4.25Å; R443-W445 PolarHBondContact O-NE1 2.87Å
446K95.2Very high97.2Very high79 Ų7925 Ų2534%0.34311%0.114SC..  trans-123.90177.9-72.4-167.1177-171.30111.3K79 F82 G83 Y85 T432K79-K446 WeakPolarHBondContact CD-OXT 3.34Å; K79-K446 WeakPolarHBondContact CE-OXT 3.11Å; K79-K446 VanDerWaalsContact NZ-C 3.33Å; K79-K446 PolarHBondContact NZ-OXT 3.24Å; F82-K446 VanDerWaalsContact CD1-OXT 3.26Å; F82-K446 WeakPolarHBondContact CD1-OXT 3.42Å; G83-K446 PolarHBondContact N-O 3.48Å; G83-K446 PolarHBondContact O-N 3.05Å; Y85-K446 HydrophobicContact CD1-CD 4.09Å; Y85-K446 HydrophobicContact CD1-CG 4.36Å; Y85-K446 HydrophobicContact CD2-CB 4.42Å; Y85-K446 HydrophobicContact CD2-CD 3.92Å; Y85-K446 HydrophobicContact CD2-CG 4.33Å; Y85-K446 HydrophobicContact CE1-CD 4.37Å; Y85-K446 HydrophobicContact CE2-CD 4.22Å; Y85-K446 HydrophobicContact CG-CB 4.3Å; Y85-K446 HydrophobicContact CG-CD 3.86Å; Y85-K446 HydrophobicContact CG-CG 3.94Å; T432-K446 HydrophobicContact CG2-CD 4.49Å; T432-K446 HydrophobicContact CG2-CG 3.9Å; T432-K446 WeakPolarHBondContact OG1-CE 3.23Å

Retrieved 446 of 446 residues in 324.6 ms (Link to these results)

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