A0A3Q0KSY5_SCHMA Loading...

GPN-loop GTPase 2

AlphaFold DB , UniProt , Accession A0A3Q0KSY5, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 145 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
1M35.9Very low72.6Confident240 Ų24096.3 Ų96.3100%1.18252%0.516SS*.  0111.40-79176.8144.700107.4S3M1-S3 PolarHBondContact O-N 2.78Å
2S45.1Very low74.6Confident117 Ų11792.9 Ų92.982%0.81849%0.491SS*.  trans-70.198.4169.140.20000107.2T4S2-T4 PolarHBondContact O-N 3.2Å
3S55.5Low76.3Confident105 Ų10587.3 Ų87.373%0.73446%0.46SS*.  trans-59.8115.3166.350.60000106.2M1 S5M1-S3 PolarHBondContact O-N 2.78Å; S3-S5 VanDerWaalsContact C-N 3.26Å; S3-S5 PolarHBondContact O-N 2.87Å
4T55.3Low77.6Confident131 Ų13182.6 Ų82.680%0.80444%0.442SS*.  trans-63.497.8171.3-40.70000105.5S2 R6S2-T4 PolarHBondContact O-N 3.2Å; T4-R6 PolarHBondContact O-N 3.04Å
5S64.8Low78.5Confident74 Ų7485.2 Ų85.252%0.51745%0.451SS..  trans-61.3102.9179.746.60000107S3 S7S3-S5 VanDerWaalsContact C-N 3.26Å; S3-S5 PolarHBondContact O-N 2.87Å; S5-S7 PolarHBondContact O-N 3.17Å
6R72.5Confident79Confident187 Ų18787.2 Ų87.271%0.70646%0.462SS*.  trans-62.4112.4174.2-72173.1-178.6171.40.1105.5T4 F8 G73T4-R6 PolarHBondContact O-N 3.04Å; R6-F8 PolarHBondContact O-N 3.27Å; R6-G73 WeakPolarHBondContact O-CA 3.48Å
7S86.2Confident80Confident25 Ų2589.1 Ų89.118%0.17547%0.465CS..  trans-76.3-7.9-173.964.60000113S5 N22 M23S5-S7 PolarHBondContact O-N 3.17Å; S7-N22 WeakPolarHBondContact CB-OD1 3.43Å; S7-N22 PolarHBondContact O-OD1 3.42Å; S7-N22 PolarHBondContact OG-OD1 3.42Å; S7-M23 WeakPolarHBondContact O-CB 3.19Å; S7-M23 PolarHBondContact O-N 2.96Å
8F94.6Very high80.9Confident96 Ų9691.8 Ų91.842%0.42147%0.473SS..EExtended strand (participates in β ladder)trans-98.2140.5-174.5-67.8-93.8000112.6R6 L20 V21 N22 G74R6-F8 PolarHBondContact O-N 3.27Å; F8-L20 HydrophobicContact CB-CD1 3.82Å; F8-L20 HydrophobicContact CB-CG 4.14Å; F8-L20 HydrophobicContact CD1-CD1 4.48Å; F8-L20 HydrophobicContact CD1-CD2 4.08Å; F8-L20 HydrophobicContact CD1-CG 3.87Å; F8-L20 HydrophobicContact CG-CG 4.38Å; F8-V21 CarbonylContact C-O 3.55Å; F8-V21 WeakPolarHBondContact CA-O 3.38Å; F8-N22 HydrophobicContact CD1-CB 3.95Å; F8-N22 HydrophobicContact CE1-CB 3.62Å; F8-N22 HydrophobicContact CZ-CB 3.98Å; F8-G74 WeakPolarHBondContact O-CA 3.5Å; F8-G74 PolarHBondContact O-N 3.28Å
9I95.5Very high81.7Confident0 Ų087.7 Ų87.70%045%0.452CS..EExtended strand (participates in β ladder)trans-128.6157.2172.464.5170.4000111.1I11 L20 V21 M23 L48 I71 Y77I9-I11 HydrophobicContact CD1-CG1 4.48Å; I9-L20 WeakPolarHBondContact O-CA 3.49Å; I9-V21 HydrophobicContact CD1-CG2 4.04Å; I9-V21 HydrophobicContact CG1-CG2 3.44Å; I9-V21 VanDerWaalsContact CG1-CG2 3.44Å; I9-V21 PolarHBondContact N-O 3.3Å; I9-V21 PolarHBondContact O-N 3.08Å; I9-M23 HydrophobicContact CD1-CG 3.83Å; I9-M23 HydrophobicContact CD1-SD 3.45Å; I9-M23 WeakPolarHBondContact CD1-SD 3.5Å; I9-M23 HydrophobicContact CG1-CG 3.85Å; I9-M23 HydrophobicContact CG1-SD 3.9Å; I9-M23 HydrophobicContact CG2-CG 4.11Å; I9-L48 HydrophobicContact CD1-CD1 3.9Å; I9-I71 HydrophobicContact CG2-CG2 3.4Å; I9-I71 VanDerWaalsContact CG2-CG2 3.4Å; I9-Y77 HydrophobicContact CB-CD2 3.9Å; I9-Y77 HydrophobicContact CB-CE2 4.07Å; I9-Y77 HydrophobicContact CD1-CD2 3.63Å; I9-Y77 HydrophobicContact CD1-CE2 4.06Å; I9-Y77 HydrophobicContact CD1-CG 4.18Å; I9-Y77 HydrophobicContact CG1-CD2 4.29Å; I9-Y77 HydrophobicContact CG2-CD2 4.13Å; I9-Y77 HydrophobicContact CG2-CE2 3.76Å
10W96.6Very high82.5Confident84 Ų8487.1 Ų87.132%0.31845%0.449SS..EExtended strand (participates in β ladder)trans-93.5128.9170.3-67.9103.9000110.3K18 V19 L20 G75 V76 Y77W10-K18 HydrophobicContact CD2-CD 4.34Å; W10-K18 HydrophobicContact CE3-CB 4.13Å; W10-K18 HydrophobicContact CE3-CD 3.78Å; W10-K18 HydrophobicContact CE3-CG 3.89Å; W10-K18 HydrophobicContact CZ3-CD 3.95Å; W10-K18 HydrophobicContact CZ3-CG 3.97Å; W10-V19 WeakPolarHBondContact CA-O 3.34Å; W10-L20 HydrophobicContact CD2-CD1 3.82Å; W10-L20 HydrophobicContact CE3-CB 3.97Å; W10-L20 HydrophobicContact CE3-CD1 4.13Å; W10-L20 HydrophobicContact CG-CD1 4.31Å; W10-L20 HydrophobicContact CH2-CB 3.97Å; W10-L20 HydrophobicContact CH2-CD1 4.21Å; W10-L20 HydrophobicContact CH2-CD2 4.45Å; W10-L20 HydrophobicContact CH2-CG 4.44Å; W10-L20 HydrophobicContact CZ2-CD1 3.89Å; W10-L20 HydrophobicContact CZ3-CB 3.68Å; W10-L20 HydrophobicContact CZ3-CD1 4.33Å; W10-G75 PolarHBondContact N-O 3.41Å; W10-V76 HydrophobicContact CB-CG2 4.28Å; W10-Y77 PolarHBondContact O-N 2.97Å
11I96.8Very high83.1Confident0 Ų083.1 Ų83.10%043%0.429CS..EExtended strand (participates in β ladder)trans-103.8122.3168.8-58.5173.1000107.9I9 K18 V19 V21 I34 L48 Y77 L79I9-I11 HydrophobicContact CD1-CG1 4.48Å; I11-K18 CarbonylContact O-C 3.4Å; I11-K18 WeakPolarHBondContact O-CA 3.3Å; I11-V19 HydrophobicContact CB-CG1 3.83Å; I11-V19 HydrophobicContact CD1-CG1 4.32Å; I11-V19 HydrophobicContact CG1-CG1 4.47Å; I11-V19 PolarHBondContact N-O 3.12Å; I11-V19 PolarHBondContact O-N 3.28Å; I11-V21 HydrophobicContact CD1-CB 4.4Å; I11-V21 HydrophobicContact CD1-CG1 3.78Å; I11-V21 HydrophobicContact CD1-CG2 3.7Å; I11-V21 HydrophobicContact CG1-CG2 4.08Å; I11-I34 HydrophobicContact CD1-CD1 3.74Å; I11-I34 HydrophobicContact CD1-CG1 3.78Å; I11-L48 HydrophobicContact CD1-CD1 3.76Å; I11-L48 HydrophobicContact CD1-CD2 4.13Å; I11-L48 HydrophobicContact CG1-CD1 3.78Å; I11-L48 HydrophobicContact CG1-CD2 4.12Å; I11-L48 HydrophobicContact CG2-CD2 3.75Å; I11-Y77 CarbonylContact C-O 3.54Å; I11-Y77 WeakPolarHBondContact CA-O 3.5Å; I11-L79 HydrophobicContact CG2-CB 4.06Å
12R96.5Very high85.9Confident56 Ų5674.3 Ų74.321%0.21139%0.386CS..EExtended strand (participates in β ladder)trans-91.9136.9170.3-62.9-172.968-172.11.2110.4K17 V76 Y77 L79 L97 Y104R12-K17 WeakPolarHBondContact CA-O 3.36Å; R12-V76 HydrophobicContact CG-CG1 3.72Å; R12-Y77 PolarHBondContact N-O 2.98Å; R12-L79 PolarHBondContact O-N 2.95Å; R12-L79 VanDerWaalsContact O-N 3.08Å; R12-L97 HydrophobicContact CB-CD2 3.87Å; R12-Y104 PolarHBondContact NH1-OH 2.88Å
13F96Very high88.2Confident20 Ų2068.8 Ų68.89%0.08835%0.348CS..EExtended strand (participates in β ladder)trans-156.5162.3176.967.8-77000111.3K17 V19 C38 L79 M96F13-K17 HydrophobicContact CD1-CB 4.09Å; F13-K17 HydrophobicContact CD2-CB 4.17Å; F13-K17 HydrophobicContact CD2-CD 4.2Å; F13-K17 HydrophobicContact CE1-CB 3.77Å; F13-K17 HydrophobicContact CE2-CB 3.85Å; F13-K17 HydrophobicContact CE2-CD 3.59Å; F13-K17 HydrophobicContact CE2-CG 4.35Å; F13-K17 HydrophobicContact CG-CB 4.29Å; F13-K17 HydrophobicContact CZ-CB 3.65Å; F13-K17 HydrophobicContact CZ-CD 4.02Å; F13-K17 HydrophobicContact CZ-CG 4.46Å; F13-K17 PolarHBondContact N-O 3.18Å; F13-K17 VanDerWaalsContact N-O 3.14Å; F13-K17 WeakPolarHBondContact O-CA 3.32Å; F13-K17 VanDerWaalsContact O-CB 3.24Å; F13-K17 WeakPolarHBondContact O-CB 3.36Å; F13-K17 PolarHBondContact O-N 2.73Å; F13-K17 VanDerWaalsContact O-N 3.15Å; F13-V19 HydrophobicContact CE1-CB 4.19Å; F13-V19 HydrophobicContact CE1-CG1 4.04Å; F13-C38 HydrophobicContact CD2-CB 3.96Å; F13-C38 HydrophobicContact CE2-CB 4.11Å; F13-C38 HydrophobicContact CG-CB 4.19Å; F13-C38 HydrophobicContact CZ-CB 4.47Å; F13-L79 HydrophobicContact CB-CB 4.06Å; F13-L79 HydrophobicContact CB-CD2 3.86Å; F13-M96 CarbonylContact C-O 3.57Å; F13-M96 VanDerWaalsContact CA-O 3.25Å; F13-M96 WeakPolarHBondContact CA-O 3.28Å
14G94.7Very high89.9Confident21 Ų2172 Ų7222%0.21634%0.344CS..BIsolated β-bridgetrans51.9-152.617800000114.5N16 M96 E98G14-N16 PolarHBondContact O-N 3.31Å; G14-M96 PolarHBondContact N-O 3.25Å; G14-E98 PolarHBondContact O-N 2.99Å
15E91.5Very high91.7Very high122 Ų12267.5 Ų67.557%0.5732%0.318SS*.THydrogen-bonded Turntrans-7598.4172.6-158.7-178.4177.700111.3K17 E98E15-K17 WeakPolarHBondContact O-CG 3.19Å; E15-K17 PolarHBondContact O-N 2.97Å; E15-E98 VanDerWaalsContact CB-CD 3.49Å; E15-E98 HydrophobicContact CB-CG 4.34Å; E15-E98 WeakPolarHBondContact CB-OE2 3.35Å; E15-E98 VanDerWaalsContact CG-OE2 3.3Å; E15-E98 WeakPolarHBondContact CG-OE2 3.34Å
16N87.2Confident93Very high117 Ų11767 Ų6763%0.62631%0.314SS*.THydrogen-bonded Turntrans55.420.8173.2-66.9-50.3000115.8G14G14-N16 PolarHBondContact O-N 3.31Å
17K95.1Very high93.9Very high119 Ų11959.4 Ų59.452%0.51729%0.286SS..EExtended strand (participates in β ladder)trans-85.2148177.6-52.5177.5-178168.60110.4R12 F13 E15R12-K17 WeakPolarHBondContact CA-O 3.36Å; F13-K17 HydrophobicContact CD1-CB 4.09Å; F13-K17 HydrophobicContact CD2-CB 4.17Å; F13-K17 HydrophobicContact CD2-CD 4.2Å; F13-K17 HydrophobicContact CE1-CB 3.77Å; F13-K17 HydrophobicContact CE2-CB 3.85Å; F13-K17 HydrophobicContact CE2-CD 3.59Å; F13-K17 HydrophobicContact CE2-CG 4.35Å; F13-K17 HydrophobicContact CG-CB 4.29Å; F13-K17 HydrophobicContact CZ-CB 3.65Å; F13-K17 HydrophobicContact CZ-CD 4.02Å; F13-K17 HydrophobicContact CZ-CG 4.46Å; F13-K17 PolarHBondContact N-O 3.18Å; F13-K17 VanDerWaalsContact N-O 3.14Å; F13-K17 WeakPolarHBondContact O-CA 3.32Å; F13-K17 VanDerWaalsContact O-CB 3.24Å; F13-K17 WeakPolarHBondContact O-CB 3.36Å; F13-K17 PolarHBondContact O-N 2.73Å; F13-K17 VanDerWaalsContact O-N 3.15Å; E15-K17 WeakPolarHBondContact O-CG 3.19Å; E15-K17 PolarHBondContact O-N 2.97Å
18K95.7Very high94.2Very high139 Ų13964.9 Ų64.960%0.60431%0.309SS*.EExtended strand (participates in β ladder)trans-143144.3169.365.2-177.2-179.7-179.30111.1W10 I11W10-K18 HydrophobicContact CD2-CD 4.34Å; W10-K18 HydrophobicContact CE3-CB 4.13Å; W10-K18 HydrophobicContact CE3-CD 3.78Å; W10-K18 HydrophobicContact CE3-CG 3.89Å; W10-K18 HydrophobicContact CZ3-CD 3.95Å; W10-K18 HydrophobicContact CZ3-CG 3.97Å; I11-K18 CarbonylContact O-C 3.4Å; I11-K18 WeakPolarHBondContact O-CA 3.3Å
19V97.1Very high94.2Very high13 Ų1365.2 Ų65.28%0.07931%0.314CS..EExtended strand (participates in β ladder)trans-125141.8172.164.10000109.8W10 I11 F13 V21 Y33 V37W10-V19 WeakPolarHBondContact CA-O 3.34Å; I11-V19 HydrophobicContact CB-CG1 3.83Å; I11-V19 HydrophobicContact CD1-CG1 4.32Å; I11-V19 HydrophobicContact CG1-CG1 4.47Å; I11-V19 PolarHBondContact N-O 3.12Å; I11-V19 PolarHBondContact O-N 3.28Å; F13-V19 HydrophobicContact CE1-CB 4.19Å; F13-V19 HydrophobicContact CE1-CG1 4.04Å; V19-V21 HydrophobicContact CG1-CG1 4.2Å; V19-V21 HydrophobicContact CG2-CG1 4.37Å; V19-Y33 HydrophobicContact CG2-CE1 3.73Å; V19-V37 HydrophobicContact CB-CG1 4.28Å; V19-V37 HydrophobicContact CG1-CG1 3.96Å; V19-V37 HydrophobicContact CG2-CG1 3.99Å; V19-V37 HydrophobicContact CG2-CG2 4.05Å
20L96.8Very high94.1Very high75 Ų7565.4 Ų65.439%0.39332%0.315SS..EExtended strand (participates in β ladder)trans-94.1122.2174.3-171.769.1000108.3F8 I9 W10F8-L20 HydrophobicContact CB-CD1 3.82Å; F8-L20 HydrophobicContact CB-CG 4.14Å; F8-L20 HydrophobicContact CD1-CD1 4.48Å; F8-L20 HydrophobicContact CD1-CD2 4.08Å; F8-L20 HydrophobicContact CD1-CG 3.87Å; F8-L20 HydrophobicContact CG-CG 4.38Å; I9-L20 WeakPolarHBondContact O-CA 3.49Å; W10-L20 HydrophobicContact CD2-CD1 3.82Å; W10-L20 HydrophobicContact CE3-CB 3.97Å; W10-L20 HydrophobicContact CE3-CD1 4.13Å; W10-L20 HydrophobicContact CG-CD1 4.31Å; W10-L20 HydrophobicContact CH2-CB 3.97Å; W10-L20 HydrophobicContact CH2-CD1 4.21Å; W10-L20 HydrophobicContact CH2-CD2 4.45Å; W10-L20 HydrophobicContact CH2-CG 4.44Å; W10-L20 HydrophobicContact CZ2-CD1 3.89Å; W10-L20 HydrophobicContact CZ3-CB 3.68Å; W10-L20 HydrophobicContact CZ3-CD1 4.33Å
21V95.8Very high94Very high4 Ų462 Ų622%0.02430%0.303CS..EExtended strand (participates in β ladder)trans-121146.6179.3-59.80000111.2F8 I9 I11 V19 M23 L30 Y33 I34F8-V21 CarbonylContact C-O 3.55Å; F8-V21 WeakPolarHBondContact CA-O 3.38Å; I9-V21 HydrophobicContact CD1-CG2 4.04Å; I9-V21 HydrophobicContact CG1-CG2 3.44Å; I9-V21 VanDerWaalsContact CG1-CG2 3.44Å; I9-V21 PolarHBondContact N-O 3.3Å; I9-V21 PolarHBondContact O-N 3.08Å; I11-V21 HydrophobicContact CD1-CB 4.4Å; I11-V21 HydrophobicContact CD1-CG1 3.78Å; I11-V21 HydrophobicContact CD1-CG2 3.7Å; I11-V21 HydrophobicContact CG1-CG2 4.08Å; V19-V21 HydrophobicContact CG1-CG1 4.2Å; V19-V21 HydrophobicContact CG2-CG1 4.37Å; V21-M23 HydrophobicContact CG2-SD 4.08Å; V21-L30 HydrophobicContact CB-CD1 3.81Å; V21-L30 HydrophobicContact CG1-CD1 4.35Å; V21-L30 HydrophobicContact CG2-CD1 4.08Å; V21-Y33 HydrophobicContact CG1-CD1 3.87Å; V21-Y33 HydrophobicContact CG1-CE1 3.76Å; V21-I34 HydrophobicContact CG1-CG1 4.41Å
22N94.6Very high93.8Very high55 Ų5563.3 Ų63.329%0.29431%0.31SS..EExtended strand (participates in β ladder)trans-90.9110.4171.9-17713.6000109.6S7 F8 W24 C25S7-N22 WeakPolarHBondContact CB-OD1 3.43Å; S7-N22 PolarHBondContact O-OD1 3.42Å; S7-N22 PolarHBondContact OG-OD1 3.42Å; F8-N22 HydrophobicContact CD1-CB 3.95Å; F8-N22 HydrophobicContact CE1-CB 3.62Å; F8-N22 HydrophobicContact CZ-CB 3.98Å; N22-W24 PolarHBondContact O-N 2.72Å; N22-W24 WeakPolarHBondContact OD1-CB 3.25Å; N22-W24 PolarHBondContact OD1-N 3.09Å; N22-W24 VanDerWaalsContact OD1-N 3.08Å; N22-C25 WeakPolarHBondContact O-CB 3.37Å; N22-C25 PolarHBondContact O-N 3.26Å
23M93.4Very high93.8Very high2 Ų264.6 Ų64.61%0.0132%0.316CS..THydrogen-bonded Turntrans-67.3-16177.4-66.7-53.4-58.100112.9S7 I9 V21 C25 L30 L58 Y64 V68 I71S7-M23 WeakPolarHBondContact O-CB 3.19Å; S7-M23 PolarHBondContact O-N 2.96Å; I9-M23 HydrophobicContact CD1-CG 3.83Å; I9-M23 HydrophobicContact CD1-SD 3.45Å; I9-M23 WeakPolarHBondContact CD1-SD 3.5Å; I9-M23 HydrophobicContact CG1-CG 3.85Å; I9-M23 HydrophobicContact CG1-SD 3.9Å; I9-M23 HydrophobicContact CG2-CG 4.11Å; V21-M23 HydrophobicContact CG2-SD 4.08Å; M23-C25 PolarHBondContact O-N 3.03Å; M23-L30 HydrophobicContact CE-CD2 3.55Å; M23-L30 HydrophobicContact SD-CD1 4.49Å; M23-L30 HydrophobicContact SD-CD2 3.69Å; M23-L58 HydrophobicContact CE-CD2 3.7Å; M23-Y64 HydrophobicContact CE-CE2 4.16Å; M23-Y64 PolarHBondContact O-OH 3.48Å; M23-V68 HydrophobicContact CB-CG1 4.2Å; M23-V68 HydrophobicContact CB-CG2 4.27Å; M23-V68 HydrophobicContact CE-CG2 4.34Å; M23-V68 WeakPolarHBondContact O-CG2 3.46Å; M23-I71 HydrophobicContact CE-CD1 3.63Å; M23-I71 HydrophobicContact CG-CD1 3.98Å; M23-I71 HydrophobicContact SD-CD1 4.31Å
24W91.4Very high93.7Very high171 Ų17163.7 Ų63.765%0.64831%0.311SS*.THydrogen-bonded Turntrans-82.32.4173.8-73.539.3000113.2N22 V68N22-W24 PolarHBondContact O-N 2.72Å; N22-W24 WeakPolarHBondContact OD1-CB 3.25Å; N22-W24 PolarHBondContact OD1-N 3.09Å; N22-W24 VanDerWaalsContact OD1-N 3.08Å; W24-V68 VanDerWaalsContact CD1-CG1 3.4Å; W24-V68 HydrophobicContact CG-CG1 4.28Å
25C92.2Very high93.7Very high37 Ų3763 Ų6325%0.2530%0.303CS..SBendtrans-66.8156.8169.3-160.70000110.7N22 M23 I29 L30 Y64N22-C25 WeakPolarHBondContact O-CB 3.37Å; N22-C25 PolarHBondContact O-N 3.26Å; M23-C25 PolarHBondContact O-N 3.03Å; C25-I29 VanDerWaalsContact SG-CB 3.57Å; C25-I29 WeakPolarHBondContact SG-CG2 3.4Å; C25-L30 HydrophobicContact CB-CB 4.34Å; C25-Y64 WeakPolarHBondContact O-CE1 3.23Å; C25-Y64 PolarHBondContact O-OH 3.19Å
26S92.1Very high93.9Very high63 Ų6358.7 Ų58.744%0.44129%0.285SS..  trans-61.4145.6173.672.30000110.1E28 I29 L30S26-E28 VanDerWaalsContact C-N 3.32Å; S26-E28 PolarHBondContact O-N 2.86Å; S26-I29 PolarHBondContact O-N 2.99Å; S26-I29 VanDerWaalsContact O-N 3.14Å; S26-I29 WeakPolarHBondContact OG-CB 3.48Å; S26-I29 WeakPolarHBondContact OG-CD1 3.36Å; S26-I29 WeakPolarHBondContact OG-CG1 3.22Å; S26-L30 PolarHBondContact O-N 2.92Å
27F92.1Very high94.3Very high28 Ų2855.2 Ų55.212%0.12327%0.268CS..Hα-helixtrans-46.8-52.2-177.9171.9-93.5000112.6I29 L30 L31 L58 Y64F27-I29 PolarHBondContact O-N 3.27Å; F27-L30 PolarHBondContact O-N 3.01Å; F27-L31 HydrophobicContact CD1-CD1 4.14Å; F27-L31 HydrophobicContact CD2-CD1 4.29Å; F27-L31 HydrophobicContact CE1-CD1 3.51Å; F27-L31 HydrophobicContact CE2-CD1 3.76Å; F27-L31 HydrophobicContact CE2-CG 4.46Å; F27-L31 HydrophobicContact CG-CD1 4.49Å; F27-L31 HydrophobicContact CZ-CD1 3.3Å; F27-L31 HydrophobicContact CZ-CG 4.38Å; F27-L31 WeakPolarHBondContact O-CG 3.13Å; F27-L31 PolarHBondContact O-N 2.91Å; F27-L58 WeakPolarHBondContact CE2-O 3.41Å; F27-Y64 HydrophobicContact CB-CD1 3.94Å; F27-Y64 HydrophobicContact CB-CE1 4.14Å; F27-Y64 HydrophobicContact CB-CG 4.12Å; F27-Y64 HydrophobicContact CD2-CD1 4.4Å; F27-Y64 AromaticContact CD2-CD2 3.67Å; F27-Y64 HydrophobicContact CD2-CD2 3.67Å; F27-Y64 HydrophobicContact CD2-CE2 4.29Å; F27-Y64 AromaticContact CD2-CG 3.72Å; F27-Y64 HydrophobicContact CD2-CG 3.72Å; F27-Y64 HydrophobicContact CE2-CD2 4.5Å; F27-Y64 HydrophobicContact CG-CG 4.42Å
28E92.5Very high94.3Very high141 Ų14150 Ų5066%0.65925%0.246SC*.Hα-helixtrans-67.5-38.2-176.4-62.7-175.1163.800112.8S26 N32S26-E28 VanDerWaalsContact C-N 3.32Å; S26-E28 PolarHBondContact O-N 2.86Å; E28-N32 WeakPolarHBondContact O-CB 3.4Å; E28-N32 PolarHBondContact O-N 3.31Å
29I93.7Very high94.1Very high103 Ų10349 Ų4953%0.52825%0.247SC..Hα-helixtrans-69.1-42.8178.4-63.9174000109.8C25 S26 F27 Y33C25-I29 VanDerWaalsContact SG-CB 3.57Å; C25-I29 WeakPolarHBondContact SG-CG2 3.4Å; S26-I29 PolarHBondContact O-N 2.99Å; S26-I29 VanDerWaalsContact O-N 3.14Å; S26-I29 WeakPolarHBondContact OG-CB 3.48Å; S26-I29 WeakPolarHBondContact OG-CD1 3.36Å; S26-I29 WeakPolarHBondContact OG-CG1 3.22Å; F27-I29 PolarHBondContact O-N 3.27Å; I29-Y33 WeakPolarHBondContact O-CB 3.4Å; I29-Y33 PolarHBondContact O-N 2.81Å
30L94.4Very high93.9Very high4 Ų448.4 Ų48.42%0.02124%0.244CC..Hα-helixtrans-60.5-52.3177.2-179.768.9000110.9V21 M23 C25 S26 F27 N32 Y33 I34 Y64V21-L30 HydrophobicContact CB-CD1 3.81Å; V21-L30 HydrophobicContact CG1-CD1 4.35Å; V21-L30 HydrophobicContact CG2-CD1 4.08Å; M23-L30 HydrophobicContact CE-CD2 3.55Å; M23-L30 HydrophobicContact SD-CD1 4.49Å; M23-L30 HydrophobicContact SD-CD2 3.69Å; C25-L30 HydrophobicContact CB-CB 4.34Å; S26-L30 PolarHBondContact O-N 2.92Å; F27-L30 PolarHBondContact O-N 3.01Å; L30-N32 PolarHBondContact O-N 3Å; L30-Y33 WeakPolarHBondContact O-CB 3.44Å; L30-Y33 PolarHBondContact O-N 3.49Å; L30-I34 HydrophobicContact CD1-CD1 4.03Å; L30-I34 HydrophobicContact CD1-CG1 4.36Å; L30-I34 HydrophobicContact CD2-CD1 4.35Å; L30-I34 HydrophobicContact CG-CD1 3.84Å; L30-I34 HydrophobicContact CG-CG1 4.48Å; L30-I34 WeakPolarHBondContact O-CG1 3.45Å; L30-I34 PolarHBondContact O-N 2.95Å; L30-Y64 HydrophobicContact CD2-CE2 3.81Å; L30-Y64 WeakPolarHBondContact CD2-OH 3.33Å
31L93.9Very high93.6Very high12 Ų1248.6 Ų48.66%0.06325%0.246CC..Hα-helixtrans-62.6-44.1-178-68.1-173.7000111.8F27 Y33 I34 V35 F46 L58 M128F27-L31 HydrophobicContact CD1-CD1 4.14Å; F27-L31 HydrophobicContact CD2-CD1 4.29Å; F27-L31 HydrophobicContact CE1-CD1 3.51Å; F27-L31 HydrophobicContact CE2-CD1 3.76Å; F27-L31 HydrophobicContact CE2-CG 4.46Å; F27-L31 HydrophobicContact CG-CD1 4.49Å; F27-L31 HydrophobicContact CZ-CD1 3.3Å; F27-L31 HydrophobicContact CZ-CG 4.38Å; F27-L31 WeakPolarHBondContact O-CG 3.13Å; F27-L31 PolarHBondContact O-N 2.91Å; L31-Y33 VanDerWaalsContact C-N 3.32Å; L31-Y33 PolarHBondContact O-N 2.72Å; L31-I34 PolarHBondContact O-N 3.19Å; L31-V35 WeakPolarHBondContact O-CG2 3.46Å; L31-V35 PolarHBondContact O-N 2.74Å; L31-F46 HydrophobicContact CD2-CE2 4.23Å; L31-F46 HydrophobicContact CD2-CZ 3.82Å; L31-L58 HydrophobicContact CD2-CB 4.11Å; L31-M128 HydrophobicContact CB-CE 4.05Å; L31-M128 HydrophobicContact CB-SD 3.5Å; L31-M128 VanDerWaalsContact CB-SD 3.5Å; L31-M128 HydrophobicContact CD1-SD 3.95Å; L31-M128 HydrophobicContact CG-SD 4.41Å
32N93.6Very high93.2Very high27 Ų2750.7 Ų50.714%0.14426%0.259CS..Hα-helixtrans-62.7-40.7176.8-170.6-3000111.6E28 L30 V35 T36 T131E28-N32 WeakPolarHBondContact O-CB 3.4Å; E28-N32 PolarHBondContact O-N 3.31Å; L30-N32 PolarHBondContact O-N 3Å; N32-V35 PolarHBondContact O-N 2.86Å; N32-T36 WeakPolarHBondContact O-CB 3.24Å; N32-T36 PolarHBondContact O-N 3.3Å; N32-T36 PolarHBondContact O-OG1 2.92Å; N32-T36 PolarHBondContact OD1-OG1 3.43Å; N32-T131 WeakPolarHBondContact ND2-CB 3.49Å; N32-T131 PolarHBondContact ND2-OG1 3.39Å; N32-T131 PolarHBondContact OD1-N 3.05Å; N32-T131 VanDerWaalsContact OD1-N 3.09Å
33Y95.4Very high92.8Very high84 Ų8455 Ų5533%0.32928%0.278SS..Hα-helixtrans-60.6-46.6174.7-179-98.9000111.6V19 V21 I29 L30 L31 T36 V37 L133V19-Y33 HydrophobicContact CG2-CE1 3.73Å; V21-Y33 HydrophobicContact CG1-CD1 3.87Å; V21-Y33 HydrophobicContact CG1-CE1 3.76Å; I29-Y33 WeakPolarHBondContact O-CB 3.4Å; I29-Y33 PolarHBondContact O-N 2.81Å; L30-Y33 WeakPolarHBondContact O-CB 3.44Å; L30-Y33 PolarHBondContact O-N 3.49Å; L31-Y33 VanDerWaalsContact C-N 3.32Å; L31-Y33 PolarHBondContact O-N 2.72Å; Y33-T36 PolarHBondContact O-N 2.81Å; Y33-V37 HydrophobicContact CD1-CG1 4.15Å; Y33-V37 HydrophobicContact CE1-CB 4.3Å; Y33-V37 HydrophobicContact CE1-CG1 3.88Å; Y33-V37 WeakPolarHBondContact O-CB 3.33Å; Y33-V37 VanDerWaalsContact O-CG1 3.23Å; Y33-V37 WeakPolarHBondContact O-CG1 3.36Å; Y33-V37 PolarHBondContact O-N 2.83Å; Y33-L133 HydrophobicContact CD2-CD2 4.13Å; Y33-L133 HydrophobicContact CE2-CD2 3.88Å
34I95.4Very high92.5Very high0 Ų057.3 Ų57.30%029%0.29CS..Hα-helixtrans-61.6-50.1178-66.5168.5000110.6I11 V21 L30 L31 T36 V37 C38 I40 F46 L58 L79I11-I34 HydrophobicContact CD1-CD1 3.74Å; I11-I34 HydrophobicContact CD1-CG1 3.78Å; V21-I34 HydrophobicContact CG1-CG1 4.41Å; L30-I34 HydrophobicContact CD1-CD1 4.03Å; L30-I34 HydrophobicContact CD1-CG1 4.36Å; L30-I34 HydrophobicContact CD2-CD1 4.35Å; L30-I34 HydrophobicContact CG-CD1 3.84Å; L30-I34 HydrophobicContact CG-CG1 4.48Å; L30-I34 WeakPolarHBondContact O-CG1 3.45Å; L30-I34 PolarHBondContact O-N 2.95Å; L31-I34 PolarHBondContact O-N 3.19Å; I34-T36 PolarHBondContact O-N 3.35Å; I34-V37 PolarHBondContact O-N 3.46Å; I34-C38 WeakPolarHBondContact O-CB 3.2Å; I34-C38 PolarHBondContact O-N 2.9Å; I34-I40 HydrophobicContact CG2-CD1 3.84Å; I34-F46 HydrophobicContact CB-CE2 4.21Å; I34-F46 HydrophobicContact CB-CZ 4.26Å; I34-F46 HydrophobicContact CD1-CE2 4.49Å; I34-F46 HydrophobicContact CG2-CD2 4.28Å; I34-F46 HydrophobicContact CG2-CE2 3.55Å; I34-F46 HydrophobicContact CG2-CZ 3.96Å; I34-L58 HydrophobicContact CD1-CD1 4.26Å; I34-L79 HydrophobicContact CG2-CD1 4.31Å
35V94.9Very high92.4Very high6 Ų650.7 Ų50.74%0.03627%0.268CS..Hα-helixtrans-54.6-42.7177.5168.30000111.3L31 N32 D39 I40 F46 R130L31-V35 WeakPolarHBondContact O-CG2 3.46Å; L31-V35 PolarHBondContact O-N 2.74Å; N32-V35 PolarHBondContact O-N 2.86Å; V35-D39 WeakPolarHBondContact O-CA 3.16Å; V35-D39 PolarHBondContact O-N 3.26Å; V35-I40 PolarHBondContact O-N 3.23Å; V35-F46 HydrophobicContact CG2-CD1 4.29Å; V35-F46 HydrophobicContact CG2-CE1 3.41Å; V35-F46 VanDerWaalsContact CG2-CE1 3.41Å; V35-F46 HydrophobicContact CG2-CZ 3.92Å; V35-R130 HydrophobicContact CG1-CG 3.88Å
36T94.8Very high92.4Very high32 Ų3250 Ų5020%0.19626%0.26CS..Hα-helixtrans-78.4-43.4-175.1-47.80000112.1N32 Y33 I34 L133N32-T36 WeakPolarHBondContact O-CB 3.24Å; N32-T36 PolarHBondContact O-N 3.3Å; N32-T36 PolarHBondContact O-OG1 2.92Å; N32-T36 PolarHBondContact OD1-OG1 3.43Å; Y33-T36 PolarHBondContact O-N 2.81Å; I34-T36 PolarHBondContact O-N 3.35Å; T36-L133 HydrophobicContact CG2-CD1 3.31Å; T36-L133 HydrophobicContact CG2-CG 4Å
37V95.1Very high92.6Very high45 Ų4547 Ų4727%0.27324%0.239SC..Hα-helixtrans-77.9-29.9-176.279.50000112.8V19 Y33 I34V19-V37 HydrophobicContact CB-CG1 4.28Å; V19-V37 HydrophobicContact CG1-CG1 3.96Å; V19-V37 HydrophobicContact CG2-CG1 3.99Å; V19-V37 HydrophobicContact CG2-CG2 4.05Å; Y33-V37 HydrophobicContact CD1-CG1 4.15Å; Y33-V37 HydrophobicContact CE1-CB 4.3Å; Y33-V37 HydrophobicContact CE1-CG1 3.88Å; Y33-V37 WeakPolarHBondContact O-CB 3.33Å; Y33-V37 VanDerWaalsContact O-CG1 3.23Å; Y33-V37 WeakPolarHBondContact O-CG1 3.36Å; Y33-V37 PolarHBondContact O-N 2.83Å; I34-V37 PolarHBondContact O-N 3.46Å
38C94.9Very high92.7Very high9 Ų945.6 Ų45.66%0.06123%0.234CC..THydrogen-bonded Turntrans-92.30.2177.7-59.40000113F13 I34 I40 L79F13-C38 HydrophobicContact CD2-CB 3.96Å; F13-C38 HydrophobicContact CE2-CB 4.11Å; F13-C38 HydrophobicContact CG-CB 4.19Å; F13-C38 HydrophobicContact CZ-CB 4.47Å; I34-C38 WeakPolarHBondContact O-CB 3.2Å; I34-C38 PolarHBondContact O-N 2.9Å; C38-I40 VanDerWaalsContact C-N 3.33Å; C38-I40 HydrophobicContact CB-CD1 4.13Å; C38-I40 HydrophobicContact CB-CG1 3.82Å; C38-I40 PolarHBondContact O-N 2.88Å; C38-L79 HydrophobicContact CB-CD2 3.73Å
39D93.2Very high92.8Very high117 Ų11738.9 Ų38.963%0.62620%0.202SC*.THydrogen-bonded Turntrans50.947.4-176.5-163.225.8000113.7V35 R130V35-D39 WeakPolarHBondContact O-CA 3.16Å; V35-D39 PolarHBondContact O-N 3.26Å; D39-R130 IonicContact OD1-CZ 3.42Å; D39-R130 IonicContact OD1-NH1 3.98Å; D39-R130 PolarHBondContact OD1-NH1 2.91Å; D39-R130 IonicContact OD1-NH2 3.2Å; D39-R130 PolarHBondContact OD1-NH2 3.44Å
40I92.6Very high92.8Very high1 Ų134.9 Ų34.91%0.00518%0.182CC..  trans-79.7132.4178.7-49.4177.1000109I34 V35 C38 P42 I44 F46 L79 M96 R130I34-I40 HydrophobicContact CG2-CD1 3.84Å; V35-I40 PolarHBondContact O-N 3.23Å; C38-I40 VanDerWaalsContact C-N 3.33Å; C38-I40 HydrophobicContact CB-CD1 4.13Å; C38-I40 HydrophobicContact CB-CG1 3.82Å; C38-I40 PolarHBondContact O-N 2.88Å; I40-P42 WeakPolarHBondContact O-CD 3.45Å; I40-I44 HydrophobicContact CG2-CB 4.34Å; I40-I44 HydrophobicContact CG2-CG2 4.41Å; I40-F46 HydrophobicContact CD1-CB 4.24Å; I40-F46 HydrophobicContact CD1-CD1 3.86Å; I40-F46 HydrophobicContact CD1-CD2 3.88Å; I40-F46 HydrophobicContact CD1-CE1 4.16Å; I40-F46 HydrophobicContact CD1-CE2 4.17Å; I40-F46 HydrophobicContact CD1-CG 3.71Å; I40-F46 HydrophobicContact CD1-CZ 4.29Å; I40-F46 HydrophobicContact CG2-CB 4.46Å; I40-F46 HydrophobicContact CG2-CD1 4.17Å; I40-L79 HydrophobicContact CD1-CD1 3.75Å; I40-L79 HydrophobicContact CD1-CD2 3.76Å; I40-L79 HydrophobicContact CD1-CG 4.32Å; I40-L79 HydrophobicContact CG1-CD2 4.02Å; I40-M96 HydrophobicContact CG1-CE 4.44Å; I40-R130 PolarHBondContact O-NH2 3.46Å
41D90.2Very high92.6Very high80 Ų8038.8 Ų38.843%0.42821%0.206SC..  trans-58125.4170.4-170.7-36.4000109.8E43 I44D41-E43 PolarHBondContact O-N 3.35Å; D41-E43 WeakPolarHBondContact OD1-CB 3.36Å; D41-E43 PolarHBondContact OD1-N 2.99Å; D41-I44 HydrophobicContact CB-CB 4.36Å; D41-I44 HydrophobicContact CB-CD1 3.7Å; D41-I44 HydrophobicContact CB-CG1 3.87Å; D41-I44 WeakPolarHBondContact O-CB 3.11Å; D41-I44 PolarHBondContact O-N 3.01Å
42P86.3Confident92.5Very high47 Ų4740.5 Ų40.531%0.30522%0.219SC..THydrogen-bonded Turntrans-56.6-17.8177.6-25.135000115.5I40 R130I40-P42 WeakPolarHBondContact O-CD 3.45Å; P42-R130 HydrophobicContact CG-CG 4.13Å
43E85.8Confident92.5Very high146 Ų14639.2 Ų39.268%0.68221%0.212SC*.THydrogen-bonded Turntrans-85.6-15.6176.7-59.1-165.2164.200113.4D41D41-E43 PolarHBondContact O-N 3.35Å; D41-E43 WeakPolarHBondContact OD1-CB 3.36Å; D41-E43 PolarHBondContact OD1-N 2.99Å
44I87.3Confident92.4Very high51 Ų5142.2 Ų42.226%0.26222%0.223SC..SBendtrans-83.8130.8178.8-67.9175.3000109.8I40 D41 A81I40-I44 HydrophobicContact CG2-CB 4.34Å; I40-I44 HydrophobicContact CG2-CG2 4.41Å; D41-I44 HydrophobicContact CB-CB 4.36Å; D41-I44 HydrophobicContact CB-CD1 3.7Å; D41-I44 HydrophobicContact CB-CG1 3.87Å; D41-I44 WeakPolarHBondContact O-CB 3.11Å; D41-I44 PolarHBondContact O-N 3.01Å; I44-A81 HydrophobicContact CG2-CB 3.86Å
45T89.5Confident92.3Very high31 Ų3143.4 Ų43.419%0.1923%0.229CC..EExtended strand (participates in β ladder)trans-78.8132.2166.4-59.50000108.4I82 Y122T45-I82 HydrophobicContact CG2-CB 4.29Å; T45-I82 PolarHBondContact O-N 3.24Å; T45-Y122 HydrophobicContact CG2-CD1 4.41Å
46F93.8Very high92.1Very high22 Ų2244.1 Ų44.110%0.09623%0.232CC..EExtended strand (participates in β ladder)trans-131160.5179.175.7-86.8000111L31 I34 V35 I40 L79 V80L31-F46 HydrophobicContact CD2-CE2 4.23Å; L31-F46 HydrophobicContact CD2-CZ 3.82Å; I34-F46 HydrophobicContact CB-CE2 4.21Å; I34-F46 HydrophobicContact CB-CZ 4.26Å; I34-F46 HydrophobicContact CD1-CE2 4.49Å; I34-F46 HydrophobicContact CG2-CD2 4.28Å; I34-F46 HydrophobicContact CG2-CE2 3.55Å; I34-F46 HydrophobicContact CG2-CZ 3.96Å; V35-F46 HydrophobicContact CG2-CD1 4.29Å; V35-F46 HydrophobicContact CG2-CE1 3.41Å; V35-F46 VanDerWaalsContact CG2-CE1 3.41Å; V35-F46 HydrophobicContact CG2-CZ 3.92Å; I40-F46 HydrophobicContact CD1-CB 4.24Å; I40-F46 HydrophobicContact CD1-CD1 3.86Å; I40-F46 HydrophobicContact CD1-CD2 3.88Å; I40-F46 HydrophobicContact CD1-CE1 4.16Å; I40-F46 HydrophobicContact CD1-CE2 4.17Å; I40-F46 HydrophobicContact CD1-CG 3.71Å; I40-F46 HydrophobicContact CD1-CZ 4.29Å; I40-F46 HydrophobicContact CG2-CB 4.46Å; I40-F46 HydrophobicContact CG2-CD1 4.17Å; F46-L79 HydrophobicContact CB-CD1 4.28Å; F46-L79 HydrophobicContact CD2-CD1 3.64Å; F46-L79 HydrophobicContact CE2-CD1 4.4Å; F46-L79 HydrophobicContact CG-CD1 4.27Å; F46-V80 WeakPolarHBondContact CA-O 3.37Å; F46-V80 WeakPolarHBondContact CB-O 3.34Å
47D94.8Very high91.9Very high0 Ų042.6 Ų42.60%022%0.224CC..EExtended strand (participates in β ladder)trans-148.9-178.3167.7-155.8-10.3000109.5L55 G57 L58 V80 I82 Y122D47-L55 HydrophobicContact CB-CD2 4.12Å; D47-G57 PolarHBondContact OD1-N 3.14Å; D47-G57 WeakPolarHBondContact OD2-CA 3.46Å; D47-G57 PolarHBondContact OD2-N 2.97Å; D47-L58 WeakPolarHBondContact OD1-CB 3.49Å; D47-L58 WeakPolarHBondContact OD1-CG 3.41Å; D47-L58 PolarHBondContact OD1-N 3.26Å; D47-L58 PolarHBondContact OD2-N 3.14Å; D47-V80 HydrophobicContact CB-CG2 4.17Å; D47-V80 PolarHBondContact N-O 2.93Å; D47-V80 WeakPolarHBondContact O-CG2 3.48Å; D47-V80 PolarHBondContact O-N 3.16Å; D47-I82 HydrophobicContact CB-CD1 3.89Å; D47-Y122 HydrophobicContact CB-CE1 4.26Å; D47-Y122 WeakPolarHBondContact OD2-CE1 3.46Å; D47-Y122 PolarHBondContact OD2-OH 3.3Å
48L95.4Very high91.7Very high0 Ų040.5 Ų40.50%021%0.211CC..EExtended strand (participates in β ladder)trans-112.7138.7171.4-62.4-173.8000109.9I9 I11 L55 L56 L58 Y77 I78 L79I9-L48 HydrophobicContact CD1-CD1 3.9Å; I11-L48 HydrophobicContact CD1-CD1 3.76Å; I11-L48 HydrophobicContact CD1-CD2 4.13Å; I11-L48 HydrophobicContact CG1-CD1 3.78Å; I11-L48 HydrophobicContact CG1-CD2 4.12Å; I11-L48 HydrophobicContact CG2-CD2 3.75Å; L48-L55 CarbonylContact O-C 3.55Å; L48-L55 WeakPolarHBondContact O-CA 3.33Å; L48-L56 HydrophobicContact CB-CB 4.42Å; L48-L56 HydrophobicContact CB-CD1 3.63Å; L48-L56 HydrophobicContact CB-CG 4.07Å; L48-L56 HydrophobicContact CD1-CD1 3.92Å; L48-L56 HydrophobicContact CG-CD1 4.36Å; L48-L56 PolarHBondContact O-N 3.18Å; L48-L58 HydrophobicContact CB-CD1 4.28Å; L48-L58 HydrophobicContact CD1-CD1 3.62Å; L48-L58 HydrophobicContact CG-CD1 3.61Å; L48-Y77 HydrophobicContact CB-CD1 4.48Å; L48-I78 WeakPolarHBondContact CA-O 3.41Å; L48-L79 HydrophobicContact CD2-CB 4.31Å; L48-L79 HydrophobicContact CD2-CD1 3.91Å
49C94.9Very high91.1Very high0 Ų041.6 Ų41.60%022%0.219CC..EExtended strand (participates in β ladder)trans-115.7150.9167.168.20000112.3R54 L55 Y77 I78 V80 I111C49-R54 WeakPolarHBondContact CA-O 2.97Å; C49-L55 HydrophobicContact CB-CD2 3.87Å; C49-Y77 CarbonylContact O-C 3.57Å; C49-Y77 VanDerWaalsContact O-CA 3.28Å; C49-Y77 WeakPolarHBondContact O-CA 3.18Å; C49-I78 PolarHBondContact N-O 3.49Å; C49-I78 PolarHBondContact O-N 3.41Å; C49-V80 HydrophobicContact CB-CG1 4.45Å; C49-I111 HydrophobicContact CB-CD1 4.36Å; C49-I111 HydrophobicContact CB-CG1 4.24Å
50D93.3Very high90.8Very high18 Ų1837.4 Ų37.410%0.09620%0.196CC..  trans-78.3176.8165.869.618.3000111.2S52 G53 R54 Y77D50-S52 VanDerWaalsContact CG-OG 3.22Å; D50-S52 PolarHBondContact O-N 2.94Å; D50-S52 WeakPolarHBondContact OD1-CA 3.15Å; D50-S52 WeakPolarHBondContact OD1-CB 3.42Å; D50-S52 PolarHBondContact OD1-N 3.15Å; D50-S52 PolarHBondContact OD1-OG 3.07Å; D50-S52 PolarHBondContact OD2-OG 3.05Å; D50-G53 PolarHBondContact O-N 2.96Å; D50-G53 PolarHBondContact OD1-N 3.15Å; D50-R54 PolarHBondContact N-O 2.8Å; D50-R54 PolarHBondContact OD1-N 3.14Å; D50-R54 IonicContact OD2-CZ 2.75Å; D50-R54 VanDerWaalsContact OD2-CZ 3.23Å; D50-R54 IonicContact OD2-NE 3.47Å; D50-R54 PolarHBondContact OD2-NE 2.97Å; D50-R54 IonicContact OD2-NH2 2.85Å; D50-R54 PolarHBondContact OD2-NH2 3.12Å; D50-Y77 HydrophobicContact CB-CD1 4.2Å; D50-Y77 HydrophobicContact CB-CE1 3.9Å
51T90.3Very high90.5Very high86 Ų8640.1 Ų40.153%0.52822%0.215SC..THydrogen-bonded Turntrans-68.2-4.1179.958.20000114.3Y104T51-Y104 HydrophobicContact CG2-CE1 4.02Å
52S91.7Very high90.5Very high49 Ų4944.1 Ų44.134%0.34323%0.231SC..THydrogen-bonded Turntrans-100.83.9173.269.70000113.1D50 R54 N114D50-S52 VanDerWaalsContact CG-OG 3.22Å; D50-S52 PolarHBondContact O-N 2.94Å; D50-S52 WeakPolarHBondContact OD1-CA 3.15Å; D50-S52 WeakPolarHBondContact OD1-CB 3.42Å; D50-S52 PolarHBondContact OD1-N 3.15Å; D50-S52 PolarHBondContact OD1-OG 3.07Å; D50-S52 PolarHBondContact OD2-OG 3.05Å; S52-R54 PolarHBondContact OG-NE 3.08Å; S52-N114 PolarHBondContact O-ND2 2.82Å
53G92.8Very high90.6Very high0 Ų044.4 Ų44.40%023%0.23CC..  trans81.77.7-179.500000114.5D50 L55 I111D50-G53 PolarHBondContact O-N 2.96Å; D50-G53 PolarHBondContact OD1-N 3.15Å; G53-L55 PolarHBondContact O-N 2.97Å; G53-I111 WeakPolarHBondContact O-CA 3.44Å; G53-I111 WeakPolarHBondContact O-CG1 3.33Å
54R92.8Very high90.8Very high146 Ų14637.7 Ų37.755%0.55120%0.199SC*.  trans-78.8123.6178-63.2-178.4-56.1170.74.3110.3C49 D50 S52C49-R54 WeakPolarHBondContact CA-O 2.97Å; D50-R54 PolarHBondContact N-O 2.8Å; D50-R54 PolarHBondContact OD1-N 3.14Å; D50-R54 IonicContact OD2-CZ 2.75Å; D50-R54 VanDerWaalsContact OD2-CZ 3.23Å; D50-R54 IonicContact OD2-NE 3.47Å; D50-R54 PolarHBondContact OD2-NE 2.97Å; D50-R54 IonicContact OD2-NH2 2.85Å; D50-R54 PolarHBondContact OD2-NH2 3.12Å; S52-R54 PolarHBondContact OG-NE 3.08Å
55L93.2Very high91Very high25 Ų2541 Ų4113%0.13121%0.213CC..BIsolated β-bridgetrans-76.9143.1175.8-63.3166.9000111.7D47 L48 C49 G53 V80 I82 I111 L115 Y122D47-L55 HydrophobicContact CB-CD2 4.12Å; L48-L55 CarbonylContact O-C 3.55Å; L48-L55 WeakPolarHBondContact O-CA 3.33Å; C49-L55 HydrophobicContact CB-CD2 3.87Å; G53-L55 PolarHBondContact O-N 2.97Å; L55-V80 HydrophobicContact CD2-CG2 3.57Å; L55-I82 HydrophobicContact CD1-CD1 4.49Å; L55-I111 HydrophobicContact CD1-CG2 3.66Å; L55-I111 HydrophobicContact CD2-CG2 3.9Å; L55-I111 HydrophobicContact CG-CG2 3.74Å; L55-L115 HydrophobicContact CD1-CD2 3.39Å; L55-L115 HydrophobicContact CD1-CG 3.9Å; L55-Y122 WeakPolarHBondContact CB-OH 3.31Å; L55-Y122 HydrophobicContact CD1-CE2 4.15Å; L55-Y122 VanDerWaalsContact CD1-OH 3.23Å; L55-Y122 WeakPolarHBondContact CD1-OH 3.2Å
56L92.1Very high91Very high21 Ų2144.4 Ų44.411%0.1123%0.227CC..  trans-76.4-23.5178.7-70.6-174.3000113.2L48 L58 T67 I71 Y77L48-L56 HydrophobicContact CB-CB 4.42Å; L48-L56 HydrophobicContact CB-CD1 3.63Å; L48-L56 HydrophobicContact CB-CG 4.07Å; L48-L56 HydrophobicContact CD1-CD1 3.92Å; L48-L56 HydrophobicContact CG-CD1 4.36Å; L48-L56 PolarHBondContact O-N 3.18Å; L56-L58 HydrophobicContact CB-CD2 4.07Å; L56-L58 HydrophobicContact CB-CG 3.96Å; L56-L58 HydrophobicContact CD1-CD2 4.37Å; L56-L58 HydrophobicContact CD1-CG 4.48Å; L56-T67 HydrophobicContact CB-CG2 4Å; L56-T67 HydrophobicContact CD2-CG2 4.41Å; L56-T67 VanDerWaalsContact O-CG2 3.28Å; L56-T67 WeakPolarHBondContact O-CG2 3.27Å; L56-T67 PolarHBondContact O-OG1 3.08Å; L56-T67 VanDerWaalsContact O-OG1 3.05Å; L56-I71 HydrophobicContact CD1-CD1 3.91Å; L56-I71 HydrophobicContact CD1-CG1 4.46Å; L56-I71 HydrophobicContact CD2-CD1 4.19Å; L56-I71 HydrophobicContact CD2-CG1 3.97Å; L56-Y77 HydrophobicContact CD1-CD1 3.64Å; L56-Y77 HydrophobicContact CD1-CE1 3.69Å; L56-Y77 HydrophobicContact CD1-CG 4.21Å; L56-Y77 HydrophobicContact CD2-CD1 4.19Å; L56-Y77 HydrophobicContact CD2-CE1 3.52Å; L56-Y77 HydrophobicContact CG-CD1 3.95Å; L56-Y77 HydrophobicContact CG-CE1 3.81Å
57G90.5Very high90.8Very high1 Ų143.9 Ų43.91%0.0123%0.225CC..  trans71.337.3-175.500000112.3D47 S59 D60D47-G57 PolarHBondContact OD1-N 3.14Å; D47-G57 WeakPolarHBondContact OD2-CA 3.46Å; D47-G57 PolarHBondContact OD2-N 2.97Å; G57-S59 PolarHBondContact O-N 3.03Å; G57-S59 VanDerWaalsContact O-N 3.13Å; G57-D60 PolarHBondContact O-N 3.48Å; G57-D60 VanDerWaalsContact O-N 3.11Å
58L89.4Confident90.7Very high1 Ų144.5 Ų44.51%0.00523%0.229CC..THydrogen-bonded Turntrans-64.7-14.9-174.5-69.7-170.6000114.5M23 F27 L31 I34 D47 L48 L56 D60 Y64 T67M23-L58 HydrophobicContact CE-CD2 3.7Å; F27-L58 WeakPolarHBondContact CE2-O 3.41Å; L31-L58 HydrophobicContact CD2-CB 4.11Å; I34-L58 HydrophobicContact CD1-CD1 4.26Å; D47-L58 WeakPolarHBondContact OD1-CB 3.49Å; D47-L58 WeakPolarHBondContact OD1-CG 3.41Å; D47-L58 PolarHBondContact OD1-N 3.26Å; D47-L58 PolarHBondContact OD2-N 3.14Å; L48-L58 HydrophobicContact CB-CD1 4.28Å; L48-L58 HydrophobicContact CD1-CD1 3.62Å; L48-L58 HydrophobicContact CG-CD1 3.61Å; L56-L58 HydrophobicContact CB-CD2 4.07Å; L56-L58 HydrophobicContact CB-CG 3.96Å; L56-L58 HydrophobicContact CD1-CD2 4.37Å; L56-L58 HydrophobicContact CD1-CG 4.48Å; L58-D60 VanDerWaalsContact C-N 3.28Å; L58-Y64 HydrophobicContact CD2-CD2 4.49Å; L58-Y64 HydrophobicContact CD2-CE2 4.33Å; L58-T67 HydrophobicContact CD2-CG2 4.03Å
59S83.1Confident90.4Very high32 Ų3252 Ų5222%0.22426%0.264CS..THydrogen-bonded Turntrans-76.2-16.8176580000113.1G57 S61G57-S59 PolarHBondContact O-N 3.03Å; G57-S59 VanDerWaalsContact O-N 3.13Å; S59-S61 PolarHBondContact O-N 2.8Å
60D86.3Confident90Very high28 Ų2856.3 Ų56.315%0.1529%0.294CS..  trans-89.494.4-177.1-171.3-9.2000111.5G57 L58 Q62 N63 Y64G57-D60 PolarHBondContact O-N 3.48Å; G57-D60 VanDerWaalsContact O-N 3.11Å; L58-D60 VanDerWaalsContact C-N 3.28Å; D60-Q62 PolarHBondContact O-N 3.3Å; D60-Q62 WeakPolarHBondContact OD1-CB 3.44Å; D60-Q62 PolarHBondContact OD1-N 3.35Å; D60-N63 HydrophobicContact CB-CB 4.33Å; D60-N63 PolarHBondContact O-N 2.88Å; D60-N63 PolarHBondContact OD1-N 2.98Å; D60-N63 PolarHBondContact OD2-ND2 3.38Å; D60-Y64 PolarHBondContact O-N 3.11Å; D60-Y64 VanDerWaalsContact O-N 3.1Å
61S87.6Confident89.8Confident58 Ų5856.5 Ų56.541%0.40630%0.295SS..THydrogen-bonded Turntrans-60.6-25.3178.255.10000113.6S59 K126S59-S61 PolarHBondContact O-N 2.8Å; S61-K126 PolarHBondContact OG-NZ 3.3Å
62Q89.1Confident89.6Confident164 Ų16459.9 Ų59.977%0.76631%0.305SS*.THydrogen-bonded Turntrans-75.6-33.3179.9-64.5-175.5-35.700111.6D60 Q66D60-Q62 PolarHBondContact O-N 3.3Å; D60-Q62 WeakPolarHBondContact OD1-CB 3.44Å; D60-Q62 PolarHBondContact OD1-N 3.35Å; Q62-Q66 PolarHBondContact O-OE1 3.04Å
63N88Confident89.5Confident54 Ų5458.3 Ų58.329%0.28930%0.297SS..THydrogen-bonded Turntrans-99.11.2-177.8-73.8-41.3000114.2D60 Q65 Q66 T67D60-N63 HydrophobicContact CB-CB 4.33Å; D60-N63 PolarHBondContact O-N 2.88Å; D60-N63 PolarHBondContact OD1-N 2.98Å; D60-N63 PolarHBondContact OD2-ND2 3.38Å; N63-Q65 VanDerWaalsContact C-N 3.32Å; N63-Q65 PolarHBondContact O-N 3.49Å; N63-Q66 PolarHBondContact O-N 3.13Å; N63-Q66 VanDerWaalsContact O-N 3.14Å; N63-Q66 PolarHBondContact O-OE1 3.4Å; N63-Q66 VanDerWaalsContact O-OE1 3.09Å; N63-T67 PolarHBondContact O-N 2.98Å; N63-T67 PolarHBondContact O-OG1 3.17Å
64Y90.8Very high89.4Confident4 Ų460 Ų602%0.01631%0.314CS..Hα-helixtrans-56.6-42.6-174.5179.9-108.4000113.2M23 C25 F27 L30 L58 D60 Q66 T67 V68M23-Y64 HydrophobicContact CE-CE2 4.16Å; M23-Y64 PolarHBondContact O-OH 3.48Å; C25-Y64 WeakPolarHBondContact O-CE1 3.23Å; C25-Y64 PolarHBondContact O-OH 3.19Å; F27-Y64 HydrophobicContact CB-CD1 3.94Å; F27-Y64 HydrophobicContact CB-CE1 4.14Å; F27-Y64 HydrophobicContact CB-CG 4.12Å; F27-Y64 HydrophobicContact CD2-CD1 4.4Å; F27-Y64 AromaticContact CD2-CD2 3.67Å; F27-Y64 HydrophobicContact CD2-CD2 3.67Å; F27-Y64 HydrophobicContact CD2-CE2 4.29Å; F27-Y64 AromaticContact CD2-CG 3.72Å; F27-Y64 HydrophobicContact CD2-CG 3.72Å; F27-Y64 HydrophobicContact CE2-CD2 4.5Å; F27-Y64 HydrophobicContact CG-CG 4.42Å; L30-Y64 HydrophobicContact CD2-CE2 3.81Å; L30-Y64 WeakPolarHBondContact CD2-OH 3.33Å; L58-Y64 HydrophobicContact CD2-CD2 4.49Å; L58-Y64 HydrophobicContact CD2-CE2 4.33Å; D60-Y64 PolarHBondContact O-N 3.11Å; D60-Y64 VanDerWaalsContact O-N 3.1Å; Y64-Q66 VanDerWaalsContact C-N 3.34Å; Y64-Q66 PolarHBondContact O-N 3.31Å; Y64-T67 WeakPolarHBondContact O-CB 3.44Å; Y64-T67 PolarHBondContact O-N 3.39Å; Y64-V68 HydrophobicContact CD1-CG2 4.13Å; Y64-V68 HydrophobicContact CD2-CG2 4.32Å; Y64-V68 HydrophobicContact CE1-CG2 3.74Å; Y64-V68 HydrophobicContact CE2-CG2 3.96Å; Y64-V68 HydrophobicContact CG-CG2 4.42Å; Y64-V68 VanDerWaalsContact O-CG2 3.28Å; Y64-V68 WeakPolarHBondContact O-CG2 3.27Å; Y64-V68 PolarHBondContact O-N 2.89Å
65Q90.9Very high89.4Confident122 Ų12254 Ų5457%0.5730%0.297SS*.Hα-helixtrans-63.9-39.8179.9-68.9-62.6-47.700112.1N63 V68 Q69N63-Q65 VanDerWaalsContact C-N 3.32Å; N63-Q65 PolarHBondContact O-N 3.49Å; Q65-V68 PolarHBondContact O-N 3.31Å; Q65-Q69 VanDerWaalsContact O-CG 3.31Å; Q65-Q69 WeakPolarHBondContact O-CG 3.27Å; Q65-Q69 PolarHBondContact O-N 3.39Å
66Q90.2Very high89.5Confident101 Ų10155.7 Ų55.747%0.47231%0.309SS..Hα-helixtrans-65.5-41.8174.8-62.384.8-17.800110.6Q62 N63 Y64 V68 Q69 S70Q62-Q66 PolarHBondContact O-OE1 3.04Å; N63-Q66 PolarHBondContact O-N 3.13Å; N63-Q66 VanDerWaalsContact O-N 3.14Å; N63-Q66 PolarHBondContact O-OE1 3.4Å; N63-Q66 VanDerWaalsContact O-OE1 3.09Å; Y64-Q66 VanDerWaalsContact C-N 3.34Å; Y64-Q66 PolarHBondContact O-N 3.31Å; Q66-V68 PolarHBondContact O-N 3.46Å; Q66-Q69 PolarHBondContact O-N 2.93Å; Q66-S70 WeakPolarHBondContact O-CB 3.48Å; Q66-S70 PolarHBondContact O-N 2.99Å
67T90.4Very high89.7Confident11 Ų1155.6 Ų55.67%0.06731%0.307CS..Hα-helixtrans-57.8-49.8173.8-64.50000110.8L56 L58 N63 Y64 Q69 S70 I71L56-T67 HydrophobicContact CB-CG2 4Å; L56-T67 HydrophobicContact CD2-CG2 4.41Å; L56-T67 VanDerWaalsContact O-CG2 3.28Å; L56-T67 WeakPolarHBondContact O-CG2 3.27Å; L56-T67 PolarHBondContact O-OG1 3.08Å; L56-T67 VanDerWaalsContact O-OG1 3.05Å; L58-T67 HydrophobicContact CD2-CG2 4.03Å; N63-T67 PolarHBondContact O-N 2.98Å; N63-T67 PolarHBondContact O-OG1 3.17Å; Y64-T67 WeakPolarHBondContact O-CB 3.44Å; Y64-T67 PolarHBondContact O-N 3.39Å; T67-Q69 VanDerWaalsContact C-N 3.28Å; T67-Q69 PolarHBondContact O-N 2.91Å; T67-S70 PolarHBondContact O-N 3.23Å; T67-S70 PolarHBondContact O-OG 3.32Å; T67-I71 HydrophobicContact CG2-CD1 3.97Å; T67-I71 VanDerWaalsContact O-CG1 3.31Å; T67-I71 WeakPolarHBondContact O-CG1 3.46Å; T67-I71 PolarHBondContact O-N 3.46Å
68V91.4Very high89.9Confident13 Ų1355.5 Ų55.58%0.07931%0.306CS..Hα-helixtrans-58.7-39178.7174.40000112.1M23 W24 Y64 Q65 Q66 S70M23-V68 HydrophobicContact CB-CG1 4.2Å; M23-V68 HydrophobicContact CB-CG2 4.27Å; M23-V68 HydrophobicContact CE-CG2 4.34Å; M23-V68 WeakPolarHBondContact O-CG2 3.46Å; W24-V68 VanDerWaalsContact CD1-CG1 3.4Å; W24-V68 HydrophobicContact CG-CG1 4.28Å; Y64-V68 HydrophobicContact CD1-CG2 4.13Å; Y64-V68 HydrophobicContact CD2-CG2 4.32Å; Y64-V68 HydrophobicContact CE1-CG2 3.74Å; Y64-V68 HydrophobicContact CE2-CG2 3.96Å; Y64-V68 HydrophobicContact CG-CG2 4.42Å; Y64-V68 VanDerWaalsContact O-CG2 3.28Å; Y64-V68 WeakPolarHBondContact O-CG2 3.27Å; Y64-V68 PolarHBondContact O-N 2.89Å; Q65-V68 PolarHBondContact O-N 3.31Å; Q66-V68 PolarHBondContact O-N 3.46Å; V68-S70 VanDerWaalsContact C-N 3.34Å
69Q89.7Confident90.3Very high158 Ų15855.5 Ų55.574%0.73831%0.306SS*.Hα-helixtrans-71.1-27.3177.2-71.7173.9-2.900113.6Q65 Q66 T67Q65-Q69 VanDerWaalsContact O-CG 3.31Å; Q65-Q69 WeakPolarHBondContact O-CG 3.27Å; Q65-Q69 PolarHBondContact O-N 3.39Å; Q66-Q69 PolarHBondContact O-N 2.93Å; T67-Q69 VanDerWaalsContact C-N 3.28Å; T67-Q69 PolarHBondContact O-N 2.91Å
70S87.4Confident90.9Very high90 Ų9054 Ų5463%0.62930%0.295SS*.Hα-helixtrans-83.9-13.8-178.673.20000114.3Q66 T67 V68Q66-S70 WeakPolarHBondContact O-CB 3.48Å; Q66-S70 PolarHBondContact O-N 2.99Å; T67-S70 PolarHBondContact O-N 3.23Å; T67-S70 PolarHBondContact O-OG 3.32Å; V68-S70 VanDerWaalsContact C-N 3.34Å
71I88.4Confident91.3Very high23 Ų2352.6 Ų52.612%0.11829%0.288CS..SBendtrans-78.7133.5-173.9-75.8166.6000111.1I9 M23 L56 T67 G73 Y77I9-I71 HydrophobicContact CG2-CG2 3.4Å; I9-I71 VanDerWaalsContact CG2-CG2 3.4Å; M23-I71 HydrophobicContact CE-CD1 3.63Å; M23-I71 HydrophobicContact CG-CD1 3.98Å; M23-I71 HydrophobicContact SD-CD1 4.31Å; L56-I71 HydrophobicContact CD1-CD1 3.91Å; L56-I71 HydrophobicContact CD1-CG1 4.46Å; L56-I71 HydrophobicContact CD2-CD1 4.19Å; L56-I71 HydrophobicContact CD2-CG1 3.97Å; T67-I71 HydrophobicContact CG2-CD1 3.97Å; T67-I71 VanDerWaalsContact O-CG1 3.31Å; T67-I71 WeakPolarHBondContact O-CG1 3.46Å; T67-I71 PolarHBondContact O-N 3.46Å; I71-G73 PolarHBondContact O-N 2.72Å; I71-Y77 HydrophobicContact CG2-CE2 4.18Å
72E85.3Confident91.4Very high156 Ų15650.3 Ų50.373%0.72927%0.271SS*.PPolyproline II helixtrans-79.4117.9168.3-171177.3-177.300110.2G75E72-G75 PolarHBondContact O-N 2.89Å
73G89.4Confident91.1Very high17 Ų1746.2 Ų46.218%0.17525%0.252CS..THydrogen-bonded Turntrans-66.4133.1-179.100000114.7R6 I71 G75R6-G73 WeakPolarHBondContact O-CA 3.48Å; I71-G73 PolarHBondContact O-N 2.72Å; G73-G75 VanDerWaalsContact C-N 3.28Å
74G91.6Very high90.3Very high35 Ų3545.7 Ų45.736%0.36126%0.26SS..THydrogen-bonded Turntrans85.9-2.6-169.600000113.6F8F8-G74 WeakPolarHBondContact O-CA 3.5Å; F8-G74 PolarHBondContact O-N 3.28Å
75G93.1Very high88.8Confident19 Ų1950.8 Ų50.820%0.19629%0.287CS..  trans-59156.117600000113.3W10 E72 G73W10-G75 PolarHBondContact N-O 3.41Å; E72-G75 PolarHBondContact O-N 2.89Å; G73-G75 VanDerWaalsContact C-N 3.28Å
76V94.3Very high87.1Confident61 Ų6152.9 Ų52.937%0.3729%0.294SS..EExtended strand (participates in β ladder)trans-108.7123.4177.5-177.70000108.6W10 R12W10-V76 HydrophobicContact CB-CG2 4.28Å; R12-V76 HydrophobicContact CG-CG1 3.72Å
77Y96Very high85.5Confident19 Ų1952.6 Ų52.68%0.07530%0.303CS..EExtended strand (participates in β ladder)trans-120151.6-179.6-68.1-92.1000110.3I9 W10 I11 R12 L48 C49 D50 L56 I71I9-Y77 HydrophobicContact CB-CD2 3.9Å; I9-Y77 HydrophobicContact CB-CE2 4.07Å; I9-Y77 HydrophobicContact CD1-CD2 3.63Å; I9-Y77 HydrophobicContact CD1-CE2 4.06Å; I9-Y77 HydrophobicContact CD1-CG 4.18Å; I9-Y77 HydrophobicContact CG1-CD2 4.29Å; I9-Y77 HydrophobicContact CG2-CD2 4.13Å; I9-Y77 HydrophobicContact CG2-CE2 3.76Å; W10-Y77 PolarHBondContact O-N 2.97Å; I11-Y77 CarbonylContact C-O 3.54Å; I11-Y77 WeakPolarHBondContact CA-O 3.5Å; R12-Y77 PolarHBondContact N-O 2.98Å; L48-Y77 HydrophobicContact CB-CD1 4.48Å; C49-Y77 CarbonylContact O-C 3.57Å; C49-Y77 VanDerWaalsContact O-CA 3.28Å; C49-Y77 WeakPolarHBondContact O-CA 3.18Å; D50-Y77 HydrophobicContact CB-CD1 4.2Å; D50-Y77 HydrophobicContact CB-CE1 3.9Å; L56-Y77 HydrophobicContact CD1-CD1 3.64Å; L56-Y77 HydrophobicContact CD1-CE1 3.69Å; L56-Y77 HydrophobicContact CD1-CG 4.21Å; L56-Y77 HydrophobicContact CD2-CD1 4.19Å; L56-Y77 HydrophobicContact CD2-CE1 3.52Å; L56-Y77 HydrophobicContact CG-CD1 3.95Å; L56-Y77 HydrophobicContact CG-CE1 3.81Å; I71-Y77 HydrophobicContact CG2-CE2 4.18Å
78I96.4Very high83.8Confident0 Ų057.2 Ų57.20%033%0.328CS..EExtended strand (participates in β ladder)trans-109129.2-177.4-62.3165.4000107.8L48 C49 V80 P95 L97 Y104 L107L48-I78 WeakPolarHBondContact CA-O 3.41Å; C49-I78 PolarHBondContact N-O 3.49Å; C49-I78 PolarHBondContact O-N 3.41Å; I78-V80 HydrophobicContact CG2-CG1 4.38Å; I78-P95 HydrophobicContact CG2-CB 4.24Å; I78-L97 HydrophobicContact CB-CD1 4.33Å; I78-L97 HydrophobicContact CD1-CD1 4.35Å; I78-L97 HydrophobicContact CG1-CD1 4.04Å; I78-L97 HydrophobicContact CG2-CD1 3.48Å; I78-L97 VanDerWaalsContact CG2-CD1 3.48Å; I78-L97 HydrophobicContact CG2-CG 4Å; I78-Y104 HydrophobicContact CD1-CD1 4.04Å; I78-Y104 HydrophobicContact CD1-CD2 3.91Å; I78-Y104 HydrophobicContact CD1-CE1 3.84Å; I78-Y104 HydrophobicContact CD1-CE2 3.69Å; I78-Y104 HydrophobicContact CD1-CG 4.07Å; I78-Y104 HydrophobicContact CG1-CE2 4.42Å; I78-L107 HydrophobicContact CD1-CD1 4.47Å; I78-L107 HydrophobicContact CD1-CD2 3.5Å; I78-L107 HydrophobicContact CG2-CD2 4.12Å
79L97Very high82.3Confident0 Ų066.3 Ų66.30%037%0.369CS..EExtended strand (participates in β ladder)trans-70.5129.1173.1-177.165.9000109.8I11 R12 F13 I34 C38 I40 F46 L48 M96I11-L79 HydrophobicContact CG2-CB 4.06Å; R12-L79 PolarHBondContact O-N 2.95Å; R12-L79 VanDerWaalsContact O-N 3.08Å; F13-L79 HydrophobicContact CB-CB 4.06Å; F13-L79 HydrophobicContact CB-CD2 3.86Å; I34-L79 HydrophobicContact CG2-CD1 4.31Å; C38-L79 HydrophobicContact CB-CD2 3.73Å; I40-L79 HydrophobicContact CD1-CD1 3.75Å; I40-L79 HydrophobicContact CD1-CD2 3.76Å; I40-L79 HydrophobicContact CD1-CG 4.32Å; I40-L79 HydrophobicContact CG1-CD2 4.02Å; F46-L79 HydrophobicContact CB-CD1 4.28Å; F46-L79 HydrophobicContact CD2-CD1 3.64Å; F46-L79 HydrophobicContact CE2-CD1 4.4Å; F46-L79 HydrophobicContact CG-CD1 4.27Å; L48-L79 HydrophobicContact CD2-CB 4.31Å; L48-L79 HydrophobicContact CD2-CD1 3.91Å; L79-M96 HydrophobicContact CB-CB 4.27Å; L79-M96 HydrophobicContact CD2-CB 4.08Å; L79-M96 HydrophobicContact CD2-CE 4.23Å; L79-M96 HydrophobicContact CD2-CG 4.4Å; L79-M96 HydrophobicContact CD2-SD 3.6Å; L79-M96 VanDerWaalsContact CD2-SD 3.6Å; L79-M96 HydrophobicContact CG-CB 4.08Å; L79-M96 HydrophobicContact CG-CG 4.24Å; L79-M96 HydrophobicContact CG-SD 3.71Å; L79-M96 PolarHBondContact O-N 2.91Å
80V95.8Very high81.2Confident0 Ų065.1 Ų65.10%036%0.364CS..EExtended strand (participates in β ladder)trans-125138.7177.9-59.40000110.8F46 D47 C49 L55 I78 I82 I93 I111F46-V80 WeakPolarHBondContact CA-O 3.37Å; F46-V80 WeakPolarHBondContact CB-O 3.34Å; D47-V80 HydrophobicContact CB-CG2 4.17Å; D47-V80 PolarHBondContact N-O 2.93Å; D47-V80 WeakPolarHBondContact O-CG2 3.48Å; D47-V80 PolarHBondContact O-N 3.16Å; C49-V80 HydrophobicContact CB-CG1 4.45Å; L55-V80 HydrophobicContact CD2-CG2 3.57Å; I78-V80 HydrophobicContact CG2-CG1 4.38Å; V80-I82 HydrophobicContact CG2-CG1 4.46Å; V80-I93 HydrophobicContact CB-CG2 4.2Å; V80-I111 HydrophobicContact CG1-CD1 3.91Å
81A93.8Very high80.7Confident0 Ų063.2 Ų63.20%035%0.345CS..EExtended strand (participates in β ladder)trans-89.4137.2166.700000109.1I44 I93 R94 M96I44-A81 HydrophobicContact CG2-CB 3.86Å; A81-I93 WeakPolarHBondContact O-CA 3.41Å; A81-R94 PolarHBondContact N-O 2.88Å; A81-R94 PolarHBondContact O-N 2.9Å; A81-M96 HydrophobicContact CB-CG 4.03Å; A81-M96 HydrophobicContact CB-SD 4.13Å
82I89.7Confident80.6Confident9 Ų966.3 Ų66.35%0.04636%0.363CS..EExtended strand (participates in β ladder)trans-116.7104.9177.7-55.7174.5000106.4T45 D47 L55 V80 Y122T45-I82 HydrophobicContact CG2-CB 4.29Å; T45-I82 PolarHBondContact O-N 3.24Å; D47-I82 HydrophobicContact CB-CD1 3.89Å; L55-I82 HydrophobicContact CD1-CD1 4.49Å; V80-I82 HydrophobicContact CG2-CG1 4.46Å; I82-Y122 HydrophobicContact CD1-CD1 3.3Å; I82-Y122 HydrophobicContact CD1-CE1 3.28Å; I82-Y122 HydrophobicContact CD1-CG 3.98Å; I82-Y122 HydrophobicContact CG2-CG 4.34Å
83E83.8Confident80.8Confident79 Ų7959.5 Ų59.537%0.36933%0.331SS..EExtended strand (participates in β ladder)trans-108.7118.1-178-65.2172.1-158.200107.1N92 R94E83-N92 HydrophobicContact CB-CB 4.22Å; E83-N92 PolarHBondContact N-O 3.43Å; E83-N92 WeakPolarHBondContact O-CA 3.22Å; E83-N92 WeakPolarHBondContact O-CB 3.23Å; E83-N92 PolarHBondContact O-N 3.43Å; E83-N92 VanDerWaalsContact O-O 3.06Å; E83-R94 IonicContact OE1-CZ 3.58Å; E83-R94 IonicContact OE1-NE 3.23Å; E83-R94 IonicContact OE1-NH2 2.78Å; E83-R94 PolarHBondContact OE1-NH2 2.84Å
84G72Confident80.9Confident43 Ų4364.3 Ų64.344%0.44334%0.344SS..  trans-157134178.300000109.2
85D59.2Low81Confident110 Ų11062.9 Ų62.959%0.58833%0.328SS*.  trans-80.5144.3168.1-151.9-17.6000108.9S87 D88D85-S87 PolarHBondContact O-N 3.49Å; D85-S87 VanDerWaalsContact O-N 3.08Å; D85-D88 PolarHBondContact O-N 3.16Å; D85-D88 VanDerWaalsContact O-O 3.12Å
86K54.3Low81.1Confident166 Ų16663.7 Ų63.772%0.72233%0.327SS*.THydrogen-bonded Turntrans-62.1-20179.1-68.7-178.8178.2178.30112.1
87S56.2Low81.1Confident95 Ų9561.7 Ų61.766%0.66431%0.314SS*.THydrogen-bonded Turntrans-91.7-26.1-17848.90000114.2D85D85-S87 PolarHBondContact O-N 3.49Å; D85-S87 VanDerWaalsContact O-N 3.08Å
88D54.9Low80.8Confident109 Ų10965.7 Ų65.758%0.58333%0.334SS*.  trans-99.6125.4-179.6-106.9-24.2000109.4D85 Q90D85-D88 PolarHBondContact O-N 3.16Å; D85-D88 VanDerWaalsContact O-O 3.12Å; D88-Q90 PolarHBondContact O-N 3.18Å
89Q59.2Low80.4Confident203 Ų20370.1 Ų70.195%0.94936%0.357SS*.SBendtrans-64.80.9175.8-66.61798.100112.8
90Q67.5Low80.1Confident134 Ų13471 Ų7163%0.62636%0.361SS*.  trans-97.995.8-178.1-161.716413.600110D88 N92D88-Q90 PolarHBondContact O-N 3.18Å; Q90-N92 PolarHBondContact O-N 2.82Å
91M77.2Confident79.8Confident49 Ų4976.1 Ų76.124%0.24139%0.385CS..  trans-74.2120.7164.1-71-175.1178.600108.9L115 Y122M91-L115 HydrophobicContact SD-CD1 4.11Å; M91-Y122 HydrophobicContact SD-CD2 4.41Å
92N85.5Confident79.7Confident89 Ų8982.8 Ų82.848%0.47642%0.416SS..EExtended strand (participates in β ladder)trans-89.7126.5169.1-65.7-36000109.1E83 Q90E83-N92 HydrophobicContact CB-CB 4.22Å; E83-N92 PolarHBondContact N-O 3.43Å; E83-N92 WeakPolarHBondContact O-CA 3.22Å; E83-N92 WeakPolarHBondContact O-CB 3.23Å; E83-N92 PolarHBondContact O-N 3.43Å; E83-N92 VanDerWaalsContact O-O 3.06Å; Q90-N92 PolarHBondContact O-N 2.82Å
93I89.5Confident79.7Confident13 Ų1388.7 Ų88.77%0.06744%0.439CS..EExtended strand (participates in β ladder)trans-116.4131.8177.2-56.9169.9000108.3V80 A81 T108 I111 L112 L115V80-I93 HydrophobicContact CB-CG2 4.2Å; A81-I93 WeakPolarHBondContact O-CA 3.41Å; I93-T108 WeakPolarHBondContact O-CG2 3.28Å; I93-I111 HydrophobicContact CD1-CB 3.96Å; I93-I111 HydrophobicContact CD1-CG2 3.3Å; I93-I111 HydrophobicContact CG1-CG2 4.49Å; I93-I111 HydrophobicContact CG2-CB 4.44Å; I93-I111 HydrophobicContact CG2-CD1 3.85Å; I93-I111 HydrophobicContact CG2-CG2 4.11Å; I93-L112 HydrophobicContact CD1-CD2 3.83Å; I93-L112 HydrophobicContact CD1-CG 4.19Å; I93-L112 HydrophobicContact CG1-CD2 4.35Å; I93-L115 HydrophobicContact CD1-CD1 3.25Å; I93-L115 HydrophobicContact CD1-CG 4Å; I93-L115 HydrophobicContact CG1-CD1 4.15Å
94R91.5Very high80Confident118 Ų11886.8 Ų86.845%0.44543%0.429SS..EExtended strand (participates in β ladder)trans-133114.7-179.8-172.4172.659.583.71.2110.6A81 E83 M96A81-R94 PolarHBondContact N-O 2.88Å; A81-R94 PolarHBondContact O-N 2.9Å; E83-R94 IonicContact OE1-CZ 3.58Å; E83-R94 IonicContact OE1-NE 3.23Å; E83-R94 IonicContact OE1-NH2 2.78Å; E83-R94 PolarHBondContact OE1-NH2 2.84Å; R94-M96 PolarHBondContact O-N 2.81Å
95P94.8Very high80.9Confident4 Ų489.1 Ų89.13%0.02644%0.436CS..EExtended strand (participates in β ladder)trans-55.2128167.1-2737.8000110.9I78 L97 F100 L107I78-P95 HydrophobicContact CG2-CB 4.24Å; P95-L97 PolarHBondContact O-N 2.87Å; P95-F100 HydrophobicContact CB-CB 4.34Å; P95-F100 HydrophobicContact CB-CD1 3.9Å; P95-F100 HydrophobicContact CB-CD2 3.97Å; P95-F100 HydrophobicContact CB-CE1 4.17Å; P95-F100 HydrophobicContact CB-CE2 4.26Å; P95-F100 HydrophobicContact CB-CG 3.79Å; P95-F100 HydrophobicContact CB-CZ 4.36Å; P95-F100 HydrophobicContact CG-CD1 4.24Å; P95-F100 HydrophobicContact CG-CD2 3.8Å; P95-F100 HydrophobicContact CG-CE1 4.07Å; P95-F100 HydrophobicContact CG-CE2 3.64Å; P95-F100 HydrophobicContact CG-CG 4.11Å; P95-F100 HydrophobicContact CG-CZ 3.79Å; P95-L107 HydrophobicContact CB-CD2 4.21Å; P95-L107 HydrophobicContact CG-CD2 3.8Å; P95-L107 HydrophobicContact CG-CG 4.29Å
96M94.8Very high82.5Confident36 Ų3688.3 Ų88.318%0.17743%0.431CS..SBendtrans-84.453.4177.6-62.9-173.770.700109.9F13 G14 I40 L79 A81 R94F13-M96 CarbonylContact C-O 3.57Å; F13-M96 VanDerWaalsContact CA-O 3.25Å; F13-M96 WeakPolarHBondContact CA-O 3.28Å; G14-M96 PolarHBondContact N-O 3.25Å; I40-M96 HydrophobicContact CG1-CE 4.44Å; L79-M96 HydrophobicContact CB-CB 4.27Å; L79-M96 HydrophobicContact CD2-CB 4.08Å; L79-M96 HydrophobicContact CD2-CE 4.23Å; L79-M96 HydrophobicContact CD2-CG 4.4Å; L79-M96 HydrophobicContact CD2-SD 3.6Å; L79-M96 VanDerWaalsContact CD2-SD 3.6Å; L79-M96 HydrophobicContact CG-CB 4.08Å; L79-M96 HydrophobicContact CG-CG 4.24Å; L79-M96 HydrophobicContact CG-SD 3.71Å; L79-M96 PolarHBondContact O-N 2.91Å; A81-M96 HydrophobicContact CB-CG 4.03Å; A81-M96 HydrophobicContact CB-SD 4.13Å; R94-M96 PolarHBondContact O-N 2.81Å
97L93.3Very high84.4Confident20 Ų2080.4 Ų80.411%0.10540%0.397CS..BIsolated β-bridgetrans-131.5140.5-179.3-76.7178.3000109.3R12 I78 P95 F100 Y104R12-L97 HydrophobicContact CB-CD2 3.87Å; I78-L97 HydrophobicContact CB-CD1 4.33Å; I78-L97 HydrophobicContact CD1-CD1 4.35Å; I78-L97 HydrophobicContact CG1-CD1 4.04Å; I78-L97 HydrophobicContact CG2-CD1 3.48Å; I78-L97 VanDerWaalsContact CG2-CD1 3.48Å; I78-L97 HydrophobicContact CG2-CG 4Å; P95-L97 PolarHBondContact O-N 2.87Å; L97-F100 HydrophobicContact CB-CB 3.59Å; L97-F100 HydrophobicContact CD1-CB 4.28Å; L97-Y104 HydrophobicContact CD1-CD2 4.28Å; L97-Y104 HydrophobicContact CD1-CE2 4Å
98E90.9Very high86.1Confident102 Ų10277.7 Ų77.748%0.47738%0.376SS..THydrogen-bonded Turntrans-78.7137.9172.9-68.4-176.8-159.300110.9G14 E15 F100G14-E98 PolarHBondContact O-N 2.99Å; E15-E98 VanDerWaalsContact CB-CD 3.49Å; E15-E98 HydrophobicContact CB-CG 4.34Å; E15-E98 WeakPolarHBondContact CB-OE2 3.35Å; E15-E98 VanDerWaalsContact CG-OE2 3.3Å; E15-E98 WeakPolarHBondContact CG-OE2 3.34Å; E98-F100 PolarHBondContact O-N 3.33Å; E98-F100 VanDerWaalsContact O-N 3.12Å
99N88.4Confident87.9Confident94 Ų9476.8 Ų76.850%0.50337%0.372SS..THydrogen-bonded Turntrans50.934.6-179.4-54.9-55.8000112.9E101 Q102N99-E101 PolarHBondContact O-N 2.71Å; N99-Q102 HydrophobicContact CB-CG 4.24Å; N99-Q102 WeakPolarHBondContact O-CB 3.45Å; N99-Q102 PolarHBondContact O-N 3.05Å; N99-Q102 VanDerWaalsContact O-N 3.07Å
100F89.8Confident89.5Confident19 Ų1970.2 Ų70.28%0.08334%0.341CS..Hα-helixtrans-62.5-29.2-17280.4-94.8000111.8P95 L97 E98 Q102 Y103 Y104 L107P95-F100 HydrophobicContact CB-CB 4.34Å; P95-F100 HydrophobicContact CB-CD1 3.9Å; P95-F100 HydrophobicContact CB-CD2 3.97Å; P95-F100 HydrophobicContact CB-CE1 4.17Å; P95-F100 HydrophobicContact CB-CE2 4.26Å; P95-F100 HydrophobicContact CB-CG 3.79Å; P95-F100 HydrophobicContact CB-CZ 4.36Å; P95-F100 HydrophobicContact CG-CD1 4.24Å; P95-F100 HydrophobicContact CG-CD2 3.8Å; P95-F100 HydrophobicContact CG-CE1 4.07Å; P95-F100 HydrophobicContact CG-CE2 3.64Å; P95-F100 HydrophobicContact CG-CG 4.11Å; P95-F100 HydrophobicContact CG-CZ 3.79Å; L97-F100 HydrophobicContact CB-CB 3.59Å; L97-F100 HydrophobicContact CD1-CB 4.28Å; E98-F100 PolarHBondContact O-N 3.33Å; E98-F100 VanDerWaalsContact O-N 3.12Å; F100-Q102 PolarHBondContact O-N 2.81Å; F100-Y103 CarbonylContact O-C 3.57Å; F100-Y103 PolarHBondContact O-N 3.07Å; F100-Y104 WeakPolarHBondContact O-CA 3.45Å; F100-Y104 PolarHBondContact O-N 2.99Å; F100-L107 HydrophobicContact CE2-CB 4.43Å
101E89.9Confident90.7Very high106 Ų10663.9 Ų63.950%0.49531%0.311SS..Hα-helixtrans-61.5-26.8179-58.687163.900111.9N99 Y103 P105N99-E101 PolarHBondContact O-N 2.71Å; E101-Y103 VanDerWaalsContact C-N 3.3Å; E101-Y103 PolarHBondContact O-N 3.22Å; E101-P105 VanDerWaalsContact O-CA 3.27Å; E101-P105 WeakPolarHBondContact O-CA 3.28Å; E101-P105 WeakPolarHBondContact O-CB 3.42Å
102Q91.2Very high91.3Very high140 Ų14064.3 Ų64.365%0.65432%0.315SS*.Hα-helixtrans-70.4-28.3175.2-60.5-177.36.900112.3N99 F100N99-Q102 HydrophobicContact CB-CG 4.24Å; N99-Q102 WeakPolarHBondContact O-CB 3.45Å; N99-Q102 PolarHBondContact O-N 3.05Å; N99-Q102 VanDerWaalsContact O-N 3.07Å; F100-Q102 PolarHBondContact O-N 2.81Å
103Y89.6Confident91.4Very high133 Ų13366.9 Ų66.952%0.52232%0.324SS..Hα-helixtrans-105.7-27-176.6-58.3-75.2000112.9F100 E101F100-Y103 CarbonylContact O-C 3.57Å; F100-Y103 PolarHBondContact O-N 3.07Å; E101-Y103 VanDerWaalsContact C-N 3.3Å; E101-Y103 PolarHBondContact O-N 3.22Å
104Y90.9Very high91.4Very high40 Ų4069.2 Ų69.216%0.15734%0.336CS..  trans-142.364-172.7-51.3-76.7000110.7R12 T51 I78 L97 F100 N106 L107R12-Y104 PolarHBondContact NH1-OH 2.88Å; T51-Y104 HydrophobicContact CG2-CE1 4.02Å; I78-Y104 HydrophobicContact CD1-CD1 4.04Å; I78-Y104 HydrophobicContact CD1-CD2 3.91Å; I78-Y104 HydrophobicContact CD1-CE1 3.84Å; I78-Y104 HydrophobicContact CD1-CE2 3.69Å; I78-Y104 HydrophobicContact CD1-CG 4.07Å; I78-Y104 HydrophobicContact CG1-CE2 4.42Å; L97-Y104 HydrophobicContact CD1-CD2 4.28Å; L97-Y104 HydrophobicContact CD1-CE2 4Å; F100-Y104 WeakPolarHBondContact O-CA 3.45Å; F100-Y104 PolarHBondContact O-N 2.99Å; Y104-N106 PolarHBondContact O-N 3.27Å; Y104-N106 VanDerWaalsContact O-N 3.08Å; Y104-L107 HydrophobicContact CG-CD2 4.34Å; Y104-L107 WeakPolarHBondContact O-CB 3.19Å; Y104-L107 PolarHBondContact O-N 2.93Å; Y104-L107 VanDerWaalsContact O-N 3.17Å
105P91Very high90.9Very high91 Ų9164.2 Ų64.259%0.59132%0.318SS*.THydrogen-bonded Turntrans-59.9-25.7-167.220.5-33.3000115.5E101E101-P105 VanDerWaalsContact O-CA 3.27Å; E101-P105 WeakPolarHBondContact O-CA 3.28Å; E101-P105 WeakPolarHBondContact O-CB 3.42Å
106N92.5Very high89.4Confident93 Ų9372 Ų7250%0.49735%0.354SS..THydrogen-bonded Turntrans-114.214.2-176.7-57.3-40.8000113Y104 T108 D109 Q110Y104-N106 PolarHBondContact O-N 3.27Å; Y104-N106 VanDerWaalsContact O-N 3.08Å; N106-T108 PolarHBondContact O-N 2.89Å; N106-D109 PolarHBondContact O-N 2.95Å; N106-Q110 HydrophobicContact CB-CG 4.48Å; N106-Q110 WeakPolarHBondContact O-CB 3.17Å; N106-Q110 VanDerWaalsContact O-CG 3.27Å; N106-Q110 WeakPolarHBondContact O-CG 3.09Å; N106-Q110 PolarHBondContact O-N 3.2Å
107L93.9Very high87.6Confident1 Ų177.1 Ų77.11%0.00538%0.382CS..Hα-helixtrans-62-44.2-169.5-175.260000112.3I78 P95 F100 Y104 D109 Q110 I111I78-L107 HydrophobicContact CD1-CD1 4.47Å; I78-L107 HydrophobicContact CD1-CD2 3.5Å; I78-L107 HydrophobicContact CG2-CD2 4.12Å; P95-L107 HydrophobicContact CB-CD2 4.21Å; P95-L107 HydrophobicContact CG-CD2 3.8Å; P95-L107 HydrophobicContact CG-CG 4.29Å; F100-L107 HydrophobicContact CE2-CB 4.43Å; Y104-L107 HydrophobicContact CG-CD2 4.34Å; Y104-L107 WeakPolarHBondContact O-CB 3.19Å; Y104-L107 PolarHBondContact O-N 2.93Å; Y104-L107 VanDerWaalsContact O-N 3.17Å; L107-D109 VanDerWaalsContact C-N 3.35Å; L107-D109 PolarHBondContact O-N 3.14Å; L107-Q110 PolarHBondContact O-N 3.43Å; L107-I111 HydrophobicContact CD1-CD1 4.27Å; L107-I111 HydrophobicContact CD1-CG1 4.31Å; L107-I111 HydrophobicContact CG-CD1 3.9Å; L107-I111 HydrophobicContact CG-CG1 4.4Å; L107-I111 WeakPolarHBondContact O-CD1 3.49Å; L107-I111 WeakPolarHBondContact O-CG1 3.41Å; L107-I111 PolarHBondContact O-N 3.1Å
108T92.5Very high85.9Confident37 Ų3780.5 Ų80.523%0.22740%0.396CS..Hα-helixtrans-60.4-45.8179.6-540000111.3I93 N106 Q110 I111 L112I93-T108 WeakPolarHBondContact O-CG2 3.28Å; N106-T108 PolarHBondContact O-N 2.89Å; T108-Q110 PolarHBondContact O-N 3.09Å; T108-I111 PolarHBondContact O-N 3.08Å; T108-L112 HydrophobicContact CG2-CD1 4.21Å; T108-L112 WeakPolarHBondContact O-CG 3.31Å; T108-L112 PolarHBondContact O-N 2.77Å
109D91.5Very high84.2Confident90 Ų9079 Ų7948%0.48140%0.397SS..Hα-helixtrans-64.3-41.3177.5-65.3-27000112N106 L107 I111 L112 Q113N106-D109 PolarHBondContact O-N 2.95Å; L107-D109 VanDerWaalsContact C-N 3.35Å; L107-D109 PolarHBondContact O-N 3.14Å; D109-I111 VanDerWaalsContact C-N 3.32Å; D109-I111 PolarHBondContact O-N 3.19Å; D109-L112 PolarHBondContact O-N 3.43Å; D109-Q113 WeakPolarHBondContact O-CB 3.47Å; D109-Q113 VanDerWaalsContact O-CG 3.27Å; D109-Q113 WeakPolarHBondContact O-CG 3.15Å; D109-Q113 PolarHBondContact O-N 2.85Å
110Q93.6Very high82.9Confident66 Ų6682.6 Ų82.631%0.30841%0.41SS..Hα-helixtrans-61.2-41.7174.9-74.1173.4-18.100111.5N106 L107 T108 Q113 N114N106-Q110 HydrophobicContact CB-CG 4.48Å; N106-Q110 WeakPolarHBondContact O-CB 3.17Å; N106-Q110 VanDerWaalsContact O-CG 3.27Å; N106-Q110 WeakPolarHBondContact O-CG 3.09Å; N106-Q110 PolarHBondContact O-N 3.2Å; L107-Q110 PolarHBondContact O-N 3.43Å; T108-Q110 PolarHBondContact O-N 3.09Å; Q110-Q113 PolarHBondContact O-N 3.2Å; Q110-N114 PolarHBondContact O-N 2.87Å; Q110-N114 VanDerWaalsContact O-N 3.11Å; Q110-N114 PolarHBondContact O-ND2 3.07Å
111I92.8Very high81.8Confident0 Ų085.2 Ų85.20%042%0.42CS..Hα-helixtrans-65.7-45.5177.3-59.2159.1000110.3C49 G53 L55 V80 I93 L107 T108 D109 Q113 N114 L115C49-I111 HydrophobicContact CB-CD1 4.36Å; C49-I111 HydrophobicContact CB-CG1 4.24Å; G53-I111 WeakPolarHBondContact O-CA 3.44Å; G53-I111 WeakPolarHBondContact O-CG1 3.33Å; L55-I111 HydrophobicContact CD1-CG2 3.66Å; L55-I111 HydrophobicContact CD2-CG2 3.9Å; L55-I111 HydrophobicContact CG-CG2 3.74Å; V80-I111 HydrophobicContact CG1-CD1 3.91Å; I93-I111 HydrophobicContact CD1-CB 3.96Å; I93-I111 HydrophobicContact CD1-CG2 3.3Å; I93-I111 HydrophobicContact CG1-CG2 4.49Å; I93-I111 HydrophobicContact CG2-CB 4.44Å; I93-I111 HydrophobicContact CG2-CD1 3.85Å; I93-I111 HydrophobicContact CG2-CG2 4.11Å; L107-I111 HydrophobicContact CD1-CD1 4.27Å; L107-I111 HydrophobicContact CD1-CG1 4.31Å; L107-I111 HydrophobicContact CG-CD1 3.9Å; L107-I111 HydrophobicContact CG-CG1 4.4Å; L107-I111 WeakPolarHBondContact O-CD1 3.49Å; L107-I111 WeakPolarHBondContact O-CG1 3.41Å; L107-I111 PolarHBondContact O-N 3.1Å; T108-I111 PolarHBondContact O-N 3.08Å; D109-I111 VanDerWaalsContact C-N 3.32Å; D109-I111 PolarHBondContact O-N 3.19Å; I111-Q113 VanDerWaalsContact C-N 3.33Å; I111-Q113 PolarHBondContact O-N 3.03Å; I111-N114 PolarHBondContact O-N 3.39Å; I111-N114 VanDerWaalsContact O-N 3.16Å; I111-L115 HydrophobicContact CG2-CG 4.43Å; I111-L115 PolarHBondContact O-N 3.3Å
112L89.2Confident80.6Confident59 Ų5981 Ų8131%0.30940%0.4SS..Hα-helixtrans-59.5-42.6178.2-72.2168.7000111.8I93 T108 D109 N114 L115 H116I93-L112 HydrophobicContact CD1-CD2 3.83Å; I93-L112 HydrophobicContact CD1-CG 4.19Å; I93-L112 HydrophobicContact CG1-CD2 4.35Å; T108-L112 HydrophobicContact CG2-CD1 4.21Å; T108-L112 WeakPolarHBondContact O-CG 3.31Å; T108-L112 PolarHBondContact O-N 2.77Å; D109-L112 PolarHBondContact O-N 3.43Å; L112-N114 VanDerWaalsContact C-N 3.34Å; L112-N114 PolarHBondContact O-N 3.11Å; L112-L115 WeakPolarHBondContact O-CB 2.87Å; L112-L115 PolarHBondContact O-N 3.02Å; L112-H116 PolarHBondContact O-CD2 2.75Å
113Q88.7Confident79Confident143 Ų14377.5 Ų77.567%0.66839%0.391SS*.Hα-helixtrans-60.9-41.1175.1-73172.718.600112.5D109 Q110 I111 L115D109-Q113 WeakPolarHBondContact O-CB 3.47Å; D109-Q113 VanDerWaalsContact O-CG 3.27Å; D109-Q113 WeakPolarHBondContact O-CG 3.15Å; D109-Q113 PolarHBondContact O-N 2.85Å; Q110-Q113 PolarHBondContact O-N 3.2Å; I111-Q113 VanDerWaalsContact C-N 3.33Å; I111-Q113 PolarHBondContact O-N 3.03Å; Q113-L115 VanDerWaalsContact C-N 3.32Å
114N88.4Confident77.4Confident61 Ų6179.2 Ų79.233%0.32640%0.401SS..Hα-helixtrans-75.3-18.3177.6-74.6-66.9000113.6S52 Q110 I111 L112S52-N114 PolarHBondContact O-ND2 2.82Å; Q110-N114 PolarHBondContact O-N 2.87Å; Q110-N114 VanDerWaalsContact O-N 3.11Å; Q110-N114 PolarHBondContact O-ND2 3.07Å; I111-N114 PolarHBondContact O-N 3.39Å; I111-N114 VanDerWaalsContact O-N 3.16Å; L112-N114 VanDerWaalsContact C-N 3.34Å; L112-N114 PolarHBondContact O-N 3.11Å
115L81.6Confident75.7Confident13 Ų1384.2 Ų84.27%0.06842%0.423CS..Hα-helixtrans-76.7-27-179.6-94.3-166.3000114L55 M91 I93 I111 L112 Q113 D117 K118 Y122L55-L115 HydrophobicContact CD1-CD2 3.39Å; L55-L115 HydrophobicContact CD1-CG 3.9Å; M91-L115 HydrophobicContact SD-CD1 4.11Å; I93-L115 HydrophobicContact CD1-CD1 3.25Å; I93-L115 HydrophobicContact CD1-CG 4Å; I93-L115 HydrophobicContact CG1-CD1 4.15Å; I111-L115 HydrophobicContact CG2-CG 4.43Å; I111-L115 PolarHBondContact O-N 3.3Å; L112-L115 WeakPolarHBondContact O-CB 2.87Å; L112-L115 PolarHBondContact O-N 3.02Å; Q113-L115 VanDerWaalsContact C-N 3.32Å; L115-D117 PolarHBondContact O-N 2.58Å; L115-K118 PolarHBondContact O-N 3.05Å; L115-Y122 HydrophobicContact CD2-CD2 3.99Å; L115-Y122 HydrophobicContact CD2-CE2 3.35Å
116H62Low74.1Confident167 Ų16785.3 Ų85.377%0.77342%0.419SS*.THydrogen-bonded Turntrans-56.8-15.9-178.1-79.4-75.3000113L112L112-H116 PolarHBondContact O-CD2 2.75Å
117D57.3Low72.4Confident145 Ų14588.6 Ų88.678%0.77543%0.431SS*.THydrogen-bonded Turntrans-87.5-12.3174.3-76.4-18000115.7L115L115-D117 PolarHBondContact O-N 2.58Å
118K57.9Low70.9Confident91 Ų9190.9 Ų90.940%0.39644%0.442SS..  trans-144.822.3-161.3-63.9-177.5-179.5172.70117.6L115 E120 R121L115-K118 PolarHBondContact O-N 3.05Å; K118-E120 VanDerWaalsContact C-N 3.27Å; K118-E120 PolarHBondContact O-N 2.76Å; K118-R121 PolarHBondContact O-N 3.3Å
119S56.4Low69.6Low71 Ų7198 Ų9850%0.49747%0.47SS..G310 helixtrans-53.5-29.9-170.262.70000116.4R121S119-R121 PolarHBondContact O-N 3.04Å; S119-R121 VanDerWaalsContact O-N 3.15Å
120E60.8Low68.4Low168 Ų16898.7 Ų98.779%0.78547%0.466SS*.G310 helixtrans-65-21.1-176-64.2-166.5154.600114.9K118 Y122K118-E120 VanDerWaalsContact C-N 3.27Å; K118-E120 PolarHBondContact O-N 2.76Å; E120-Y122 VanDerWaalsContact C-N 3.32Å; E120-Y122 PolarHBondContact O-N 2.76Å
121R66Low67.4Low75 Ų7599.6 Ų99.628%0.28348%0.476SS..G310 helixtrans-71.5-24.6-172.1-61.2-175.1-169.2-163.6-3.6113.8K118 S119K118-R121 PolarHBondContact O-N 3.3Å; S119-R121 PolarHBondContact O-N 3.04Å; S119-R121 VanDerWaalsContact O-N 3.15Å
122Y64.8Low66.4Low17 Ų17105 Ų1057%0.06751%0.511CS..G310 helixtrans-100.2-4.2-171.6-54.5-70.6000114T45 D47 L55 I82 M91 L115 E120 K124T45-Y122 HydrophobicContact CG2-CD1 4.41Å; D47-Y122 HydrophobicContact CB-CE1 4.26Å; D47-Y122 WeakPolarHBondContact OD2-CE1 3.46Å; D47-Y122 PolarHBondContact OD2-OH 3.3Å; L55-Y122 WeakPolarHBondContact CB-OH 3.31Å; L55-Y122 HydrophobicContact CD1-CE2 4.15Å; L55-Y122 VanDerWaalsContact CD1-OH 3.23Å; L55-Y122 WeakPolarHBondContact CD1-OH 3.2Å; I82-Y122 HydrophobicContact CD1-CD1 3.3Å; I82-Y122 HydrophobicContact CD1-CE1 3.28Å; I82-Y122 HydrophobicContact CD1-CG 3.98Å; I82-Y122 HydrophobicContact CG2-CG 4.34Å; M91-Y122 HydrophobicContact SD-CD2 4.41Å; L115-Y122 HydrophobicContact CD2-CD2 3.99Å; L115-Y122 HydrophobicContact CD2-CE2 3.35Å; E120-Y122 VanDerWaalsContact C-N 3.32Å; E120-Y122 PolarHBondContact O-N 2.76Å; Y122-K124 VanDerWaalsContact C-N 3.3Å; Y122-K124 PolarHBondContact O-N 3.25Å
123S57.2Low65.4Low67 Ų67106.1 Ų106.147%0.46952%0.517SS..SBendtrans-76.6-12.1-177.6-57.90000114.5
124K56.8Low64.4Low168 Ų168104.8 Ų104.873%0.7352%0.52SS*.  trans-9993.1-175.9-65.9-177.2-175.2172.50111.1Y122 K126Y122-K124 VanDerWaalsContact C-N 3.3Å; Y122-K124 PolarHBondContact O-N 3.25Å; K124-K126 PolarHBondContact O-N 3.43Å; K124-K126 VanDerWaalsContact O-N 3.12Å
125K54.3Low63Low145 Ų145108 Ų10863%0.6354%0.542SS*.  trans-59.7113166.2-66.7-170.6177.9-172.90109.2
126K57.7Low61.9Low114 Ų114116.9 Ų116.950%0.49658%0.58SS.*  trans-105.4118.5167.5-73.4-175.3-179.6174.10107.9S61 K124 M128S61-K126 PolarHBondContact OG-NZ 3.3Å; K124-K126 PolarHBondContact O-N 3.43Å; K124-K126 VanDerWaalsContact O-N 3.12Å; K126-M128 PolarHBondContact O-N 3.27Å
127H58Low61.3Low162 Ų162114.7 Ų114.775%0.7558%0.578SS**  trans-68.5111.6170.7-81.2-71.3000109.5
128M62.6Low61.2Low49 Ų49113.8 Ų113.824%0.24158%0.578CS.*PPolyproline II helixtrans-93131.7169-64.4-145.984.300109.9L31 K126L31-M128 HydrophobicContact CB-CE 4.05Å; L31-M128 HydrophobicContact CB-SD 3.5Å; L31-M128 VanDerWaalsContact CB-SD 3.5Å; L31-M128 HydrophobicContact CD1-SD 3.95Å; L31-M128 HydrophobicContact CG-SD 4.41Å; K126-M128 PolarHBondContact O-N 3.27Å
129K65.2Low61.2Low188 Ų188115.1 Ų115.182%0.81760%0.595SS**PPolyproline II helixtrans-84.4124170.5-67.2-175.3179.4-178.40108.6T131K129-T131 PolarHBondContact O-N 3.5Å
130R65.1Low60.9Low104 Ų104117 Ų11739%0.39261%0.608SS.*PPolyproline II helixtrans-62.7126.8172.5-79.1178162.3-160.6-10.2109.5V35 D39 I40 P42V35-R130 HydrophobicContact CG1-CG 3.88Å; D39-R130 IonicContact OD1-CZ 3.42Å; D39-R130 IonicContact OD1-NH1 3.98Å; D39-R130 PolarHBondContact OD1-NH1 2.91Å; D39-R130 IonicContact OD1-NH2 3.2Å; D39-R130 PolarHBondContact OD1-NH2 3.44Å; I40-R130 PolarHBondContact O-NH2 3.46Å; P42-R130 HydrophobicContact CG-CG 4.13Å
131T72.7Confident60.8Low84 Ų84120.2 Ų120.252%0.51561%0.612SS.*PPolyproline II helixtrans-96.8125.4165.6-560000108.3N32 K129 L133N32-T131 WeakPolarHBondContact ND2-CB 3.49Å; N32-T131 PolarHBondContact ND2-OG1 3.39Å; N32-T131 PolarHBondContact OD1-N 3.05Å; N32-T131 VanDerWaalsContact OD1-N 3.09Å; K129-T131 PolarHBondContact O-N 3.5Å; T131-L133 PolarHBondContact O-N 3.05Å
132P71.7Confident60Low113 Ų113126.3 Ų126.373%0.73464%0.641SS**PPolyproline II helixtrans-59.4129.7177.821.7-30.3000110.6
133L69.1Low59.7Low84 Ų84132.2 Ų132.244%0.4468%0.679SS.*PPolyproline II helixtrans-64.4137.5170.1-80.4136.1000109Y33 T36 T131 T135Y33-L133 HydrophobicContact CD2-CD2 4.13Å; Y33-L133 HydrophobicContact CE2-CD2 3.88Å; T36-L133 HydrophobicContact CG2-CD1 3.31Å; T36-L133 HydrophobicContact CG2-CG 4Å; T131-L133 PolarHBondContact O-N 3.05Å; L133-T135 PolarHBondContact O-N 3.02Å
134P67.5Low59.8Low114 Ų114139 Ų13974%0.7470%0.7SS**PPolyproline II helixtrans-61.4122169.524.1-30.3000109.2K136P134-K136 PolarHBondContact O-N 3.01Å
135T58Low59.8Low129 Ų129143.9 Ų143.979%0.79172%0.721SS**PPolyproline II helixtrans-55.4125.7169.241.20000108.8L133 V137L133-T135 PolarHBondContact O-N 3.02Å; T135-V137 PolarHBondContact O-N 2.85Å
136K58.5Low60.1Low199 Ų199143.9 Ų143.987%0.86573%0.726SS**  trans-35.6107.3-177.2-70.7178.4177.6177.50111.7P134 T138P134-K136 PolarHBondContact O-N 3.01Å; K136-T138 VanDerWaalsContact C-N 3.35Å; K136-T138 PolarHBondContact O-N 3.34Å
137V50.6Low60.2Low121 Ų121145.4 Ų145.473%0.73374%0.738SS**  trans-74.995.4167.2-175.20000106.2T135 T139T135-V137 PolarHBondContact O-N 2.85Å; V137-T139 VanDerWaalsContact C-N 3.29Å; V137-T139 HydrophobicContact CG1-CG2 4.14Å; V137-T139 PolarHBondContact O-N 3.22Å
138T53.4Low60.4Low126 Ų126144.5 Ų144.577%0.77374%0.737SS**  trans-65.194.4166.9-56.80000107.4K136 S140K136-T138 VanDerWaalsContact C-N 3.35Å; K136-T138 PolarHBondContact O-N 3.34Å; T138-S140 VanDerWaalsContact C-N 3.33Å; T138-S140 PolarHBondContact O-N 2.87Å
139T58.7Low60.2Low120 Ų120150.1 Ų150.174%0.73677%0.767SS**  trans-71.995.116846.30000107.9V137 R141V137-T139 VanDerWaalsContact C-N 3.29Å; V137-T139 HydrophobicContact CG1-CG2 4.14Å; V137-T139 PolarHBondContact O-N 3.22Å; T139-R141 PolarHBondContact O-N 3.44Å
140S50.2Low59.9Low110 Ų110147.8 Ų147.877%0.76976%0.763SS**  trans-61.8104.2166.3-1640000107.8T138 K142T138-S140 VanDerWaalsContact C-N 3.33Å; T138-S140 PolarHBondContact O-N 2.87Å; S140-K142 PolarHBondContact O-N 2.83Å
141R58.3Low59.6Low235 Ų235150.7 Ų150.789%0.88779%0.788SS**  trans-58.5107.2170-112.5179.2177.7173.9-0.5107.6T139 T143T139-R141 PolarHBondContact O-N 3.44Å; R141-T143 PolarHBondContact O-N 3.04Å; R141-T143 VanDerWaalsContact O-N 3.14Å
142K48.9Very low58.6Low204 Ų204155.4 Ų155.489%0.88781%0.808SS**  trans-68.4104161.9-91.1-177.3173.9177.50107.7S140 K144S140-K142 PolarHBondContact O-N 2.83Å; K142-K144 PolarHBondContact O-N 3.07Å
143T58.9Low57.6Low141 Ų141158.7 Ų158.787%0.86581%0.813SS**  trans-64.2113.7158.4200000107.8R141R141-T143 PolarHBondContact O-N 3.04Å; R141-T143 VanDerWaalsContact O-N 3.14Å
144K60.7Low56.7Low208 Ų208164.9 Ų164.990%0.90485%0.845SS**  trans-85.4123.5170.7-155177.5-178.3-175.30107.5K142K142-K144 PolarHBondContact O-N 3.07Å
145K56.4Low55.7Low272 Ų272169.5 Ų169.5100%1.18385%0.854SS**  trans-68.30173.8-152.6-177.9-172.5-175.60110.7

Retrieved 145 of 145 residues in 465.5 ms (Link to these results)

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