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Superoxide dismutase [Cu-Zn]

Destroys radicals which are normally produced within the cells and which are toxic to biological systems.

AlphaFold DB , UniProt , Accession Q01137, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene SOD, Length 153 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
1M92.3Very high97.8Very high51 Ų5155.6 Ų55.625%0.25135%0.348SS..  0144.60-63.7-177.9-77.100112.5Q21 L105 N106 E153M1-Q21 HydrophobicContact CE-CB 4.29Å; M1-Q21 HydrophobicContact CE-CG 4.33Å; M1-Q21 PolarHBondContact N-O 2.96Å; M1-Q21 PolarHBondContact O-N 2.91Å; M1-L105 HydrophobicContact CB-CD1 4.06Å; M1-L105 HydrophobicContact CE-CB 4.37Å; M1-L105 HydrophobicContact SD-CB 4.33Å; M1-N106 HydrophobicContact CE-CB 4.34Å; M1-N106 WeakPolarHBondContact CE-ND2 3.16Å; M1-N106 PolarHBondContact SD-ND2 2.61Å; M1-N106 PolarHBondContact SD-OD1 2.84Å; M1-E153 WeakPolarHBondContact CA-OE1 3.47Å; M1-E153 PolarHBondContact N-OE1 3.18Å
2K98.5Very high97.9Very high82 Ų8256.1 Ų56.136%0.35737%0.371SS..EExtended strand (participates in β ladder)trans-132.6147.8176-60.2-167177.5163.70111.4F19 T20 A151 A152 E153K2-F19 WeakPolarHBondContact CA-O 3.3Å; K2-T20 HydrophobicContact CD-CG2 4.3Å; K2-T20 HydrophobicContact CG-CG2 4.11Å; K2-A151 HydrophobicContact CB-CB 3.92Å; K2-A151 PolarHBondContact O-N 3.48Å; K2-A152 WeakPolarHBondContact CD-O 3.46Å; K2-E153 WeakPolarHBondContact CE-OXT 3.3Å; K2-E153 PolarHBondContact NZ-OXT 3.28Å
3A98.8Very high97.9Very high3 Ų352.2 Ų52.23%0.02535%0.345CS..EExtended strand (participates in β ladder)trans-137.8159.5170.400000110.6F19 L105 I112 I148 G149A3-F19 HydrophobicContact CB-CB 4.11Å; A3-F19 HydrophobicContact CB-CD2 4.08Å; A3-F19 HydrophobicContact CB-CG 4.47Å; A3-F19 PolarHBondContact N-O 2.75Å; A3-F19 PolarHBondContact O-N 3.29Å; A3-L105 HydrophobicContact CB-CD1 4.16Å; A3-L105 HydrophobicContact CB-CD2 3.87Å; A3-I112 HydrophobicContact CB-CD1 3.57Å; A3-I148 HydrophobicContact CB-CG2 3.97Å; A3-G149 CarbonylContact C-O 3.51Å; A3-G149 WeakPolarHBondContact CA-O 3.04Å; A3-G149 VanDerWaalsContact CB-O 3.3Å; A3-G149 WeakPolarHBondContact CB-O 3.41Å
4V98.9Very high98Very high48 Ų4857.6 Ų57.629%0.29136%0.36SS..EExtended strand (participates in β ladder)trans-140.9144.8179.666.20000110.1V16 V17 K18 G149 A151V4-V16 HydrophobicContact CG2-CG1 4.02Å; V4-V17 CarbonylContact C-O 3.57Å; V4-V17 WeakPolarHBondContact CA-O 3.31Å; V4-K18 HydrophobicContact CG2-CG 4.49Å; V4-G149 PolarHBondContact N-O 2.9Å; V4-G149 PolarHBondContact O-N 2.78Å; V4-A151 HydrophobicContact CB-CB 4.3Å; V4-A151 HydrophobicContact CG1-CB 4.12Å
5C98.9Very high98Very high1 Ų154.3 Ų54.31%0.00734%0.342CS..EExtended strand (participates in β ladder)trans-133.5118.6173.41730000109M7 V16 V17 F19 M116 G146 I148C5-M7 VanDerWaalsContact SG-CG 3.57Å; C5-V16 WeakPolarHBondContact O-CA 3.36Å; C5-V17 HydrophobicContact CB-CB 4.18Å; C5-V17 PolarHBondContact N-O 3.02Å; C5-V17 PolarHBondContact O-N 2.91Å; C5-F19 HydrophobicContact CB-CE2 4.15Å; C5-M116 HydrophobicContact CB-CG 4.16Å; C5-G146 PolarHBondContact SG-O 2.85Å; C5-I148 HydrophobicContact CB-CB 4.48Å; C5-I148 HydrophobicContact CB-CG1 3.93Å
6V98.9Very high98.1Very high90 Ų9054.3 Ų54.355%0.54534%0.341SS..EExtended strand (participates in β ladder)trans-93.3118.3171.7-179.70000107.6T8 G146V6-T8 HydrophobicContact CG1-CG2 4.47Å; V6-G146 WeakPolarHBondContact O-CA 3.33Å
7M98.9Very high98.1Very high0 Ų051.1 Ų51.10%032%0.321CS..EExtended strand (participates in β ladder)trans-104.3127.9-175.1-62174.267.700110.6C5 K14 G15 V17 F34 F44 M116 I118 A144 C145C5-M7 VanDerWaalsContact SG-CG 3.57Å; M7-K14 VanDerWaalsContact O-CA 3.3Å; M7-K14 WeakPolarHBondContact O-CA 3.43Å; M7-G15 PolarHBondContact N-O 3.19Å; M7-G15 PolarHBondContact O-N 2.84Å; M7-V17 HydrophobicContact CG-CG2 4.33Å; M7-V17 HydrophobicContact SD-CG2 3.45Å; M7-V17 WeakPolarHBondContact SD-CG2 3.41Å; M7-F34 HydrophobicContact CE-CE1 3.97Å; M7-F34 HydrophobicContact CE-CZ 4.24Å; M7-F34 HydrophobicContact SD-CE1 3.62Å; M7-F34 HydrophobicContact SD-CZ 3.7Å; M7-F44 HydrophobicContact CE-CE2 4.09Å; M7-F44 HydrophobicContact SD-CE2 3.91Å; M7-M116 HydrophobicContact CE-CB 4Å; M7-M116 HydrophobicContact CG-CB 4.29Å; M7-M116 HydrophobicContact SD-CB 3.72Å; M7-I118 HydrophobicContact CE-CB 3.85Å; M7-I118 HydrophobicContact CE-CG2 3.8Å; M7-I118 VanDerWaalsContact CE-N 3.32Å; M7-A144 HydrophobicContact CB-CB 4.31Å; M7-A144 WeakPolarHBondContact CE-O 3.47Å; M7-C145 WeakPolarHBondContact CA-O 3.48Å
8T98.7Very high98.2Very high88 Ų8854.3 Ų54.354%0.5433%0.329SS..BIsolated β-bridgetrans-138167.2176.963.10000110.6V6 A144 C145V6-T8 HydrophobicContact CG1-CG2 4.47Å; T8-A144 CarbonylContact O-C 3.55Å; T8-A144 VanDerWaalsContact O-CA 3.25Å; T8-A144 WeakPolarHBondContact O-CA 3.3Å; T8-A144 WeakPolarHBondContact O-CB 3.36Å; T8-C145 PolarHBondContact N-O 2.99Å; T8-C145 PolarHBondContact O-N 3.37Å
9G97.4Very high98.2Very high39 Ų3951.5 Ų51.540%0.40231%0.312SS..  trans-169.2-176.6176.800000111
10T97.3Very high98.2Very high154 Ų15451.6 Ų51.695%0.94531%0.313SS*.SBendtrans-92.9-1.2177.352.90000113.2
11A97.5Very high98.3Very high56 Ų5649.3 Ų49.346%0.46330%0.299SS..SBendtrans-88.27.3-177.600000114.4V13 L143A11-V13 PolarHBondContact O-N 2.86Å; A11-L143 HydrophobicContact CB-CD2 4.17Å
12G98Very high98.5Very high61 Ų6155.1 Ų55.163%0.62933%0.326SS*.SBendtrans77.8-2.9-175.200000114.9
13V98.7Very high98.5Very high6 Ų655.4 Ų55.44%0.03633%0.334CS..  trans-84137.1174.6178.80000110.6A11 G36 L37 I118 L143 A144A11-V13 PolarHBondContact O-N 2.86Å; V13-G36 WeakPolarHBondContact CG2-O 3.29Å; V13-L37 HydrophobicContact CB-CD2 4.46Å; V13-L37 HydrophobicContact CG1-CD2 3.65Å; V13-L37 HydrophobicContact CG1-CG 4.14Å; V13-L37 HydrophobicContact CG2-CD2 3.87Å; V13-L37 HydrophobicContact CG2-CG 4.47Å; V13-I118 HydrophobicContact CG1-CG2 4.09Å; V13-L143 HydrophobicContact CB-CB 4.19Å; V13-L143 HydrophobicContact CG1-CB 4.43Å; V13-L143 HydrophobicContact CG2-CB 4.01Å; V13-L143 HydrophobicContact CG2-CD1 4.03Å; V13-A144 HydrophobicContact CB-CB 4.16Å; V13-A144 HydrophobicContact CG1-CB 3.87Å
14K98.9Very high98.3Very high127 Ų12759.9 Ų59.955%0.55236%0.358SS*.EExtended strand (participates in β ladder)trans-146.5156.1170.664.6-176.7178.6-1780110.7M7 F34 S35M7-K14 VanDerWaalsContact O-CA 3.3Å; M7-K14 WeakPolarHBondContact O-CA 3.43Å; K14-F34 WeakPolarHBondContact O-CA 3.34Å; K14-S35 VanDerWaalsContact CE-OG 3.31Å; K14-S35 WeakPolarHBondContact CE-OG 3.43Å; K14-S35 WeakPolarHBondContact CG-OG 3.37Å; K14-S35 PolarHBondContact N-O 3.07Å; K14-S35 PolarHBondContact O-N 2.8Å
15G98.8Very high98.1Very high9 Ų965.2 Ų65.29%0.09339%0.385CS..EExtended strand (participates in β ladder)trans-165.4173.7175.400000113.8M7 E33M7-G15 PolarHBondContact N-O 3.19Å; M7-G15 PolarHBondContact O-N 2.84Å; G15-E33 CarbonylContact C-O 3.58Å; G15-E33 WeakPolarHBondContact CA-O 3.35Å
16V98.9Very high98.1Very high53 Ų5365.7 Ų65.732%0.32139%0.39SS..EExtended strand (participates in β ladder)trans-130.8130.8173.9-1800000108.3V4 C5 K18 A32 E33V4-V16 HydrophobicContact CG2-CG1 4.02Å; C5-V16 WeakPolarHBondContact O-CA 3.36Å; V16-K18 HydrophobicContact CG1-CG 4.37Å; V16-A32 VanDerWaalsContact O-CA 3.29Å; V16-A32 WeakPolarHBondContact O-CA 3.49Å; V16-E33 PolarHBondContact N-O 2.91Å; V16-E33 PolarHBondContact O-N 2.86Å
17V98.9Very high98.1Very high0 Ų064.1 Ų64.10%038%0.382CS..EExtended strand (participates in β ladder)trans-113133.1174.4-166.60000108.3V4 C5 M7 F19 V30 H31 A32 F34 F44 M116V4-V17 CarbonylContact C-O 3.57Å; V4-V17 WeakPolarHBondContact CA-O 3.31Å; C5-V17 HydrophobicContact CB-CB 4.18Å; C5-V17 PolarHBondContact N-O 3.02Å; C5-V17 PolarHBondContact O-N 2.91Å; M7-V17 HydrophobicContact CG-CG2 4.33Å; M7-V17 HydrophobicContact SD-CG2 3.45Å; M7-V17 WeakPolarHBondContact SD-CG2 3.41Å; V17-F19 HydrophobicContact CB-CE2 3.94Å; V17-F19 HydrophobicContact CB-CZ 4.08Å; V17-F19 HydrophobicContact CG1-CD2 4.28Å; V17-F19 HydrophobicContact CG1-CE1 3.91Å; V17-F19 HydrophobicContact CG1-CE2 3.54Å; V17-F19 HydrophobicContact CG1-CZ 3.32Å; V17-V30 HydrophobicContact CG1-CG1 3.72Å; V17-H31 CarbonylContact C-O 3.58Å; V17-H31 WeakPolarHBondContact CA-O 3.13Å; V17-A32 HydrophobicContact CB-CB 4.26Å; V17-A32 HydrophobicContact CG1-CB 4.06Å; V17-A32 HydrophobicContact CG2-CB 3.93Å; V17-F34 HydrophobicContact CG2-CZ 4.26Å; V17-F44 HydrophobicContact CG1-CZ 4.07Å; V17-F44 HydrophobicContact CG2-CE2 4.12Å; V17-F44 HydrophobicContact CG2-CZ 3.69Å; V17-M116 HydrophobicContact CG2-CG 4.47Å
18K98.9Very high98Very high109 Ų10964.1 Ų64.147%0.47438%0.382SS..EExtended strand (participates in β ladder)trans-119.5136.3175.6-62.3178.1-174.8169.10108.7V4 V16 H31V4-K18 HydrophobicContact CG2-CG 4.49Å; V16-K18 HydrophobicContact CG1-CG 4.37Å; K18-H31 PolarHBondContact N-O 2.89Å; K18-H31 PolarHBondContact O-N 2.86Å
19F98.9Very high98.1Very high1 Ų163.5 Ų63.50%0.00437%0.373CS..EExtended strand (participates in β ladder)trans-121.4135.6178.6-51.9-96.3000109.1K2 A3 C5 V17 V28 H29 V30 I103 L105 I111 M116 I148K2-F19 WeakPolarHBondContact CA-O 3.3Å; A3-F19 HydrophobicContact CB-CB 4.11Å; A3-F19 HydrophobicContact CB-CD2 4.08Å; A3-F19 HydrophobicContact CB-CG 4.47Å; A3-F19 PolarHBondContact N-O 2.75Å; A3-F19 PolarHBondContact O-N 3.29Å; C5-F19 HydrophobicContact CB-CE2 4.15Å; V17-F19 HydrophobicContact CB-CE2 3.94Å; V17-F19 HydrophobicContact CB-CZ 4.08Å; V17-F19 HydrophobicContact CG1-CD2 4.28Å; V17-F19 HydrophobicContact CG1-CE1 3.91Å; V17-F19 HydrophobicContact CG1-CE2 3.54Å; V17-F19 HydrophobicContact CG1-CZ 3.32Å; F19-V28 HydrophobicContact CB-CG1 3.95Å; F19-V28 HydrophobicContact CD1-CG1 4.05Å; F19-H29 CarbonylContact C-O 3.54Å; F19-H29 VanDerWaalsContact CA-O 3.3Å; F19-H29 WeakPolarHBondContact CA-O 3.37Å; F19-V30 HydrophobicContact CD1-CB 4.46Å; F19-V30 HydrophobicContact CD1-CG1 4.12Å; F19-V30 HydrophobicContact CD1-CG2 3.88Å; F19-V30 HydrophobicContact CE1-CG1 3.86Å; F19-V30 HydrophobicContact CE1-CG2 4.1Å; F19-I103 HydrophobicContact CD1-CD1 4.26Å; F19-I103 HydrophobicContact CE1-CD1 4.35Å; F19-L105 HydrophobicContact CB-CD1 4.27Å; F19-L105 HydrophobicContact CB-CD2 3.91Å; F19-L105 HydrophobicContact CG-CD2 4.42Å; F19-I111 HydrophobicContact CD1-CD1 3.68Å; F19-I111 HydrophobicContact CE1-CD1 3.56Å; F19-I111 HydrophobicContact CG-CD1 4.24Å; F19-I111 HydrophobicContact CZ-CD1 4.02Å; F19-M116 HydrophobicContact CE1-SD 4.46Å; F19-M116 HydrophobicContact CE2-CG 4.48Å; F19-M116 HydrophobicContact CZ-CG 3.86Å; F19-M116 HydrophobicContact CZ-SD 3.87Å; F19-I148 HydrophobicContact CD2-CG2 4.27Å; F19-I148 HydrophobicContact CE2-CG1 4.29Å; F19-I148 HydrophobicContact CE2-CG2 4.04Å; F19-I148 HydrophobicContact CZ-CD1 4.47Å; F19-I148 HydrophobicContact CZ-CG1 4.48Å
20T98.7Very high98.1Very high54 Ų5461.8 Ų61.833%0.33135%0.354SS..EExtended strand (participates in β ladder)trans-129.7136171.658.30000110.2K2 V28 H29K2-T20 HydrophobicContact CD-CG2 4.3Å; K2-T20 HydrophobicContact CG-CG2 4.11Å; T20-V28 WeakPolarHBondContact O-CA 3.21Å; T20-H29 PolarHBondContact N-O 2.98Å; T20-H29 PolarHBondContact O-N 3.45Å; T20-H29 WeakPolarHBondContact OG1-CB 3.29Å
21Q98.5Very high98.2Very high3 Ų357.2 Ų57.21%0.01432%0.322CS..EExtended strand (participates in β ladder)trans-138.5118.8178-163.3-173.715.100108.6M1 T23 D24 G26 V28 S104 L105M1-Q21 HydrophobicContact CE-CB 4.29Å; M1-Q21 HydrophobicContact CE-CG 4.33Å; M1-Q21 PolarHBondContact N-O 2.96Å; M1-Q21 PolarHBondContact O-N 2.91Å; Q21-T23 VanDerWaalsContact CG-O 3.3Å; Q21-T23 WeakPolarHBondContact CG-O 3.3Å; Q21-T23 PolarHBondContact NE2-O 2.87Å; Q21-D24 PolarHBondContact NE2-O 3Å; Q21-G26 PolarHBondContact NE2-O 2.94Å; Q21-V28 HydrophobicContact CB-CG2 4.13Å; Q21-V28 HydrophobicContact CG-CG2 3.9Å; Q21-S104 PolarHBondContact NE2-OG 3.31Å; Q21-S104 PolarHBondContact OE1-OG 2.04Å; Q21-L105 HydrophobicContact CB-CD1 3.84Å; Q21-L105 HydrophobicContact CB-CG 4.02Å; Q21-L105 VanDerWaalsContact OE1-CB 3.27Å
22E97.8Very high98.3Very high173 Ų17354.5 Ų54.581%0.80830%0.3SS*.SBendtrans-78.6-33.4-173.3-64.9-166.4-174.600113.3
23T97.3Very high98.3Very high88 Ų8856.3 Ų56.354%0.5429%0.292SS..SBendtrans-133.3153.5178.3630000110.1Q21 N25 G26Q21-T23 VanDerWaalsContact CG-O 3.3Å; Q21-T23 WeakPolarHBondContact CG-O 3.3Å; Q21-T23 PolarHBondContact NE2-O 2.87Å; T23-N25 PolarHBondContact O-N 3.45Å; T23-G26 PolarHBondContact O-N 2.89Å; T23-G26 VanDerWaalsContact OG1-CA 3.31Å; T23-G26 WeakPolarHBondContact OG1-CA 3.01Å; T23-G26 PolarHBondContact OG1-N 2.97Å
24D95.3Very high98.3Very high97 Ų9756.5 Ų56.552%0.51929%0.292SS..THydrogen-bonded Turntrans-54.5-30.3-172.4-66.3-12.9000115.1Q21 S104 N106Q21-D24 PolarHBondContact NE2-O 3Å; D24-S104 PolarHBondContact O-OG 2.64Å; D24-N106 PolarHBondContact OD1-ND2 2.93Å
25N95.3Very high98.3Very high160 Ų16052 Ų5286%0.85628%0.277SS*.THydrogen-bonded Turntrans-116.311.9178.8-59.5-38.9000112.4T23T23-N25 PolarHBondContact O-N 3.45Å
26G97.8Very high98.3Very high12 Ų1253.7 Ų53.712%0.12430%0.295CS..SBendtrans-76.1167.1176.700000111.9Q21 T23Q21-G26 PolarHBondContact NE2-O 2.94Å; T23-G26 PolarHBondContact O-N 2.89Å; T23-G26 VanDerWaalsContact OG1-CA 3.31Å; T23-G26 WeakPolarHBondContact OG1-CA 3.01Å; T23-G26 PolarHBondContact OG1-N 2.97Å
27P98.5Very high98.3Very high57 Ų5751.7 Ų51.737%0.3728%0.282SS..PPolyproline II helixtrans-63.4153.6173.130.3-35.5000111.1T99 D100 K101P27-T99 HydrophobicContact CB-CG2 3.67Å; P27-T99 HydrophobicContact CG-CG2 4.24Å; P27-D100 CarbonylContact C-O 3.49Å; P27-D100 WeakPolarHBondContact CA-O 3.36Å; P27-K101 HydrophobicContact CB-CG 4.32Å
28V98.8Very high98.3Very high0 Ų059.4 Ų59.40%032%0.315CS..EExtended strand (participates in β ladder)trans-101.2125.6174.4-178.60000109F19 T20 Q21 V30 T99 D100 I103 L105F19-V28 HydrophobicContact CB-CG1 3.95Å; F19-V28 HydrophobicContact CD1-CG1 4.05Å; T20-V28 WeakPolarHBondContact O-CA 3.21Å; Q21-V28 HydrophobicContact CB-CG2 4.13Å; Q21-V28 HydrophobicContact CG-CG2 3.9Å; V28-V30 HydrophobicContact CG1-CG2 4.26Å; V28-T99 WeakPolarHBondContact O-CA 3.25Å; V28-D100 PolarHBondContact N-O 3.42Å; V28-D100 PolarHBondContact O-N 3.3Å; V28-I103 HydrophobicContact CB-CD1 3.86Å; V28-I103 HydrophobicContact CB-CG1 3.85Å; V28-I103 HydrophobicContact CG1-CD1 3.81Å; V28-I103 HydrophobicContact CG1-CG1 4.33Å; V28-I103 HydrophobicContact CG2-CD1 4.38Å; V28-I103 HydrophobicContact CG2-CG1 4Å; V28-I103 WeakPolarHBondContact CG2-O 3.44Å; V28-L105 HydrophobicContact CG2-CG 4.48Å
29H98.8Very high98.3Very high75 Ų7557 Ų5735%0.34732%0.316SS..EExtended strand (participates in β ladder)trans-85.4130.1167.6-57.1-70.2000109.3F19 T20 A98 T99F19-H29 CarbonylContact C-O 3.54Å; F19-H29 VanDerWaalsContact CA-O 3.3Å; F19-H29 WeakPolarHBondContact CA-O 3.37Å; T20-H29 PolarHBondContact N-O 2.98Å; T20-H29 PolarHBondContact O-N 3.45Å; T20-H29 WeakPolarHBondContact OG1-CB 3.29Å; H29-A98 WeakPolarHBondContact CA-O 3.19Å; H29-T99 PolarHBondContact CE1-OG1 2.83Å; H29-T99 PolarHBondContact ND1-OG1 2.88Å
30V98.9Very high98.3Very high3 Ų358.5 Ų58.52%0.01833%0.332CS..EExtended strand (participates in β ladder)trans-116.7124.4-179-170.80000108.2V17 F19 V28 F44 Y96 N97 A98 I103V17-V30 HydrophobicContact CG1-CG1 3.72Å; F19-V30 HydrophobicContact CD1-CB 4.46Å; F19-V30 HydrophobicContact CD1-CG1 4.12Å; F19-V30 HydrophobicContact CD1-CG2 3.88Å; F19-V30 HydrophobicContact CE1-CG1 3.86Å; F19-V30 HydrophobicContact CE1-CG2 4.1Å; V28-V30 HydrophobicContact CG1-CG2 4.26Å; V30-F44 HydrophobicContact CG1-CE1 4.49Å; V30-Y96 HydrophobicContact CB-CE1 4.2Å; V30-Y96 HydrophobicContact CG1-CD1 4.29Å; V30-Y96 HydrophobicContact CG1-CE1 4.04Å; V30-N97 WeakPolarHBondContact O-CA 3.48Å; V30-A98 PolarHBondContact N-O 2.74Å; V30-A98 PolarHBondContact O-N 2.86Å; V30-I103 HydrophobicContact CG2-CD1 3.77Å
31H98.9Very high98.3Very high57 Ų5760.3 Ų60.326%0.26434%0.335SS..EExtended strand (participates in β ladder)trans-123.3126171.7179.377.2000108.8V17 K18 E33 Y96 N97V17-H31 CarbonylContact C-O 3.58Å; V17-H31 WeakPolarHBondContact CA-O 3.13Å; K18-H31 PolarHBondContact N-O 2.89Å; K18-H31 PolarHBondContact O-N 2.86Å; H31-E33 IonicContact CD2-OE1 4Å; H31-E33 IonicContact NE2-OE1 3.29Å; H31-E33 PolarHBondContact NE2-OE1 2.93Å; H31-Y96 CarbonylContact C-O 3.59Å; H31-Y96 WeakPolarHBondContact CA-O 3.43Å; H31-N97 PolarHBondContact ND1-OD1 3.39Å
32A98.9Very high98.3Very high0 Ų060.3 Ų60.30%034%0.335CS..EExtended strand (participates in β ladder)trans-133143.4177.200000112.1V16 V17 F34 F44 V95 Y96V16-A32 VanDerWaalsContact O-CA 3.29Å; V16-A32 WeakPolarHBondContact O-CA 3.49Å; V17-A32 HydrophobicContact CB-CB 4.26Å; V17-A32 HydrophobicContact CG1-CB 4.06Å; V17-A32 HydrophobicContact CG2-CB 3.93Å; A32-F34 HydrophobicContact CB-CD2 4.24Å; A32-F34 HydrophobicContact CB-CE2 3.5Å; A32-F34 VanDerWaalsContact CB-CE2 3.5Å; A32-F34 HydrophobicContact CB-CZ 4.16Å; A32-F44 HydrophobicContact CB-CZ 4.24Å; A32-V95 CarbonylContact O-C 3.55Å; A32-V95 WeakPolarHBondContact O-CA 3.49Å; A32-Y96 PolarHBondContact N-O 3.03Å; A32-Y96 PolarHBondContact O-N 3.25Å
33E98.9Very high98.3Very high99 Ų9952.1 Ų52.146%0.46330%0.297SS..EExtended strand (participates in β ladder)trans-125.4132.3175.2-63.7177.6-122.400109G15 V16 H31 A94G15-E33 CarbonylContact C-O 3.58Å; G15-E33 WeakPolarHBondContact CA-O 3.35Å; V16-E33 PolarHBondContact N-O 2.91Å; V16-E33 PolarHBondContact O-N 2.86Å; H31-E33 IonicContact CD2-OE1 4Å; H31-E33 IonicContact NE2-OE1 3.29Å; H31-E33 PolarHBondContact NE2-OE1 2.93Å; E33-A94 WeakPolarHBondContact CA-O 3.2Å
34F98.9Very high98.4Very high9 Ų947.9 Ų47.94%0.03927%0.271CS..EExtended strand (participates in β ladder)trans-131.8156.5-179.5-64.8-87.8000112.1M7 K14 V17 A32 L37 F44 V86 N93 A94 I118M7-F34 HydrophobicContact CE-CE1 3.97Å; M7-F34 HydrophobicContact CE-CZ 4.24Å; M7-F34 HydrophobicContact SD-CE1 3.62Å; M7-F34 HydrophobicContact SD-CZ 3.7Å; K14-F34 WeakPolarHBondContact O-CA 3.34Å; V17-F34 HydrophobicContact CG2-CZ 4.26Å; A32-F34 HydrophobicContact CB-CD2 4.24Å; A32-F34 HydrophobicContact CB-CE2 3.5Å; A32-F34 VanDerWaalsContact CB-CE2 3.5Å; A32-F34 HydrophobicContact CB-CZ 4.16Å; F34-L37 HydrophobicContact CB-CD1 3.62Å; F34-L37 HydrophobicContact CB-CG 4.37Å; F34-L37 HydrophobicContact CG-CD1 4.13Å; F34-F44 HydrophobicContact CE2-CE2 4.27Å; F34-F44 HydrophobicContact CE2-CZ 4.43Å; F34-F44 HydrophobicContact CZ-CD2 4.25Å; F34-F44 AromaticContact CZ-CE2 3.65Å; F34-F44 HydrophobicContact CZ-CE2 3.65Å; F34-F44 HydrophobicContact CZ-CZ 4.13Å; F34-V86 HydrophobicContact CD2-CG1 3.84Å; F34-V86 HydrophobicContact CD2-CG2 4.36Å; F34-V86 HydrophobicContact CE2-CG1 4.16Å; F34-V86 HydrophobicContact CE2-CG2 3.84Å; F34-N93 WeakPolarHBondContact O-CA 3.36Å; F34-A94 HydrophobicContact CB-CB 4.2Å; F34-A94 PolarHBondContact N-O 2.87Å; F34-A94 PolarHBondContact O-N 2.81Å; F34-I118 HydrophobicContact CD1-CD1 3.86Å; F34-I118 HydrophobicContact CD1-CG2 4.44Å; F34-I118 HydrophobicContact CD2-CD1 4.08Å; F34-I118 HydrophobicContact CE1-CB 4.2Å; F34-I118 HydrophobicContact CE1-CD1 3.78Å; F34-I118 HydrophobicContact CE1-CG2 4.01Å; F34-I118 HydrophobicContact CE2-CD1 3.99Å; F34-I118 HydrophobicContact CG-CD1 4.02Å; F34-I118 HydrophobicContact CZ-CB 4.45Å; F34-I118 HydrophobicContact CZ-CD1 3.85Å
35S98.8Very high98.6Very high33 Ų3343.3 Ų43.323%0.23125%0.246CC..EExtended strand (participates in β ladder)trans-141.7153.317158.50000110.6K14 G92 N93K14-S35 VanDerWaalsContact CE-OG 3.31Å; K14-S35 WeakPolarHBondContact CE-OG 3.43Å; K14-S35 WeakPolarHBondContact CG-OG 3.37Å; K14-S35 PolarHBondContact N-O 3.07Å; K14-S35 PolarHBondContact O-N 2.8Å; S35-G92 CarbonylContact C-O 3.55Å; S35-G92 WeakPolarHBondContact CA-O 3.4Å; S35-N93 WeakPolarHBondContact CB-OD1 3.48Å
36G98.6Very high98.8Very high45 Ų4535.7 Ų35.746%0.46421%0.206SC..SBendtrans8510.9177.200000115V13 G92V13-G36 WeakPolarHBondContact CG2-O 3.29Å; G36-G92 PolarHBondContact N-O 3.46Å
37L98.8Very high98.8Very high11 Ų1135.2 Ų35.26%0.05820%0.2CC..PPolyproline II helixtrans-77.2159.2176.8-69.2167.7000111.4V13 F34 V86 A88 G92 A94 I118 L143V13-L37 HydrophobicContact CB-CD2 4.46Å; V13-L37 HydrophobicContact CG1-CD2 3.65Å; V13-L37 HydrophobicContact CG1-CG 4.14Å; V13-L37 HydrophobicContact CG2-CD2 3.87Å; V13-L37 HydrophobicContact CG2-CG 4.47Å; F34-L37 HydrophobicContact CB-CD1 3.62Å; F34-L37 HydrophobicContact CB-CG 4.37Å; F34-L37 HydrophobicContact CG-CD1 4.13Å; L37-V86 HydrophobicContact CD1-CG1 4.34Å; L37-A88 HydrophobicContact CB-CB 3.58Å; L37-A88 HydrophobicContact CD1-CB 3.92Å; L37-A88 HydrophobicContact CG-CB 4.41Å; L37-G92 PolarHBondContact N-O 3.26Å; L37-G92 WeakPolarHBondContact O-CA 3.35Å; L37-A94 HydrophobicContact CD1-CB 3.96Å; L37-I118 HydrophobicContact CD1-CD1 3.74Å; L37-I118 HydrophobicContact CD2-CD1 3.88Å; L37-I118 HydrophobicContact CD2-CG1 4.37Å; L37-I118 HydrophobicContact CG-CD1 4.45Å; L37-L143 HydrophobicContact CD2-CD1 3.8Å
38K98.6Very high98.8Very high161 Ų16136.3 Ų36.370%0.720%0.2SC*.PPolyproline II helixtrans-74148.5164.7-177.7-176.6166.9-170.50108.4G40 H42 A88K38-G40 PolarHBondContact O-N 3.05Å; K38-H42 PolarHBondContact O-NE2 3.41Å; K38-A88 WeakPolarHBondContact O-CB 3.26Å
39A98.7Very high98.8Very high59 Ų5941.1 Ų41.149%0.48822%0.222SC..SBendtrans-59.5134.1173.100000111.2
40G98.7Very high98.8Very high33 Ų3339.1 Ų39.134%0.3422%0.221SC..EExtended strand (participates in β ladder)trans125.9-162.5-178.600000113.7K38 V87 A88K38-G40 PolarHBondContact O-N 3.05Å; G40-V87 WeakPolarHBondContact O-CA 3.27Å; G40-A88 PolarHBondContact N-O 3.39Å; G40-A88 PolarHBondContact O-N 2.74Å
41K98.8Very high98.8Very high91 Ų9142 Ų4240%0.39624%0.236SC..EExtended strand (participates in β ladder)trans-92.9146.3-179.6-74.7171.5179.7-176.40111.6N85 V86 V87 N121 E122K41-N85 HydrophobicContact CB-CB 4.09Å; K41-N85 HydrophobicContact CD-CB 4.38Å; K41-N85 HydrophobicContact CG-CB 4.18Å; K41-V86 CarbonylContact C-O 3.45Å; K41-V86 WeakPolarHBondContact CA-O 3.35Å; K41-V87 HydrophobicContact CG-CG2 4.11Å; K41-N121 CarbonylContact O-C 3.59Å; K41-E122 HydrophobicContact CB-CB 3.89Å; K41-E122 HydrophobicContact CB-CG 3.91Å; K41-E122 HydrophobicContact CD-CG 3.83Å; K41-E122 WeakPolarHBondContact CD-OE1 3.34Å; K41-E122 WeakPolarHBondContact CE-OE1 3.29Å; K41-E122 IonicContact NZ-OE1 3.07Å; K41-E122 PolarHBondContact NZ-OE1 2.96Å; K41-E122 PolarHBondContact O-N 2.91Å
42H98.9Very high98.8Very high4 Ų442.1 Ų42.12%0.01924%0.241CC..EExtended strand (participates in β ladder)trans-135.6123.2178.6-70.5-83.9000109.9K38 N85 V86 I118 H119 E120 N121K38-H42 PolarHBondContact O-NE2 3.41Å; H42-N85 VanDerWaalsContact C-OD1 3.31Å; H42-N85 CarbonylContact O-C 3.57Å; H42-N85 VanDerWaalsContact O-CA 3.3Å; H42-N85 WeakPolarHBondContact O-CA 3.47Å; H42-V86 PolarHBondContact N-O 2.92Å; H42-V86 PolarHBondContact O-N 3.08Å; H42-I118 HydrophobicContact CB-CD1 4.05Å; H42-I118 HydrophobicContact CB-CG1 3.78Å; H42-H119 WeakPolarHBondContact CB-O 3.31Å; H42-H119 PolarHBondContact ND1-O 3.37Å; H42-E120 PolarHBondContact CE1-O 3.42Å; H42-E120 VanDerWaalsContact CE1-O 3.26Å; H42-E120 PolarHBondContact ND1-O 3.09Å; H42-N121 WeakPolarHBondContact CA-O 3.37Å
43G98.9Very high98.7Very high0 Ų047.9 Ų47.90%028%0.277CS..EExtended strand (participates in β ladder)trans-55.8140.3175.300000111.8G84 N85 I118 H119 N121G43-G84 CarbonylContact C-O 3.54Å; G43-G84 WeakPolarHBondContact CA-O 3.37Å; G43-N85 PolarHBondContact N-OD1 3.14Å; G43-I118 CarbonylContact O-C 3.58Å; G43-I118 WeakPolarHBondContact O-CA 3.24Å; G43-H119 WeakPolarHBondContact O-CB 3.35Å; G43-H119 PolarHBondContact O-CD2 3.08Å; G43-H119 PolarHBondContact O-N 3.49Å; G43-N121 PolarHBondContact N-O 3.01Å
44F98.9Very high98.7Very high0 Ų048.2 Ų48.20%028%0.282CS..EExtended strand (participates in β ladder)trans-141.3112.3-170.7-175.1-127.5000110.9M7 V17 V30 A32 F34 L83 G84 V86 Y96 M116 V117 I118M7-F44 HydrophobicContact CE-CE2 4.09Å; M7-F44 HydrophobicContact SD-CE2 3.91Å; V17-F44 HydrophobicContact CG1-CZ 4.07Å; V17-F44 HydrophobicContact CG2-CE2 4.12Å; V17-F44 HydrophobicContact CG2-CZ 3.69Å; V30-F44 HydrophobicContact CG1-CE1 4.49Å; A32-F44 HydrophobicContact CB-CZ 4.24Å; F34-F44 HydrophobicContact CE2-CE2 4.27Å; F34-F44 HydrophobicContact CE2-CZ 4.43Å; F34-F44 HydrophobicContact CZ-CD2 4.25Å; F34-F44 AromaticContact CZ-CE2 3.65Å; F34-F44 HydrophobicContact CZ-CE2 3.65Å; F34-F44 HydrophobicContact CZ-CZ 4.13Å; F44-L83 HydrophobicContact CD1-CB 3.99Å; F44-L83 HydrophobicContact CD1-CD1 4.34Å; F44-L83 HydrophobicContact CE1-CD1 4.16Å; F44-L83 CarbonylContact O-C 3.6Å; F44-L83 WeakPolarHBondContact O-CA 3.35Å; F44-L83 VanDerWaalsContact O-CB 3.29Å; F44-L83 WeakPolarHBondContact O-CB 3.39Å; F44-L83 PolarHBondContact O-N 3.19Å; F44-L83 VanDerWaalsContact O-N 3.08Å; F44-G84 PolarHBondContact N-O 3.39Å; F44-V86 HydrophobicContact CB-CG2 3.82Å; F44-V86 HydrophobicContact CD1-CG2 3.85Å; F44-V86 HydrophobicContact CD2-CG2 4.17Å; F44-V86 HydrophobicContact CE1-CG2 4.42Å; F44-V86 HydrophobicContact CG-CG2 3.69Å; F44-Y96 HydrophobicContact CD1-CD1 4.44Å; F44-Y96 HydrophobicContact CD1-CE1 4.27Å; F44-Y96 HydrophobicContact CE1-CD1 4.12Å; F44-Y96 HydrophobicContact CE1-CE1 4.12Å; F44-M116 HydrophobicContact CD1-CE 4.13Å; F44-M116 HydrophobicContact CD2-CE 3.83Å; F44-M116 HydrophobicContact CE1-CE 3.69Å; F44-M116 HydrophobicContact CE2-CB 4.48Å; F44-M116 HydrophobicContact CE2-CE 3.33Å; F44-M116 HydrophobicContact CG-CE 4.21Å; F44-M116 HydrophobicContact CZ-CE 3.28Å; F44-V117 WeakPolarHBondContact CA-O 3.4Å; F44-I118 HydrophobicContact CD2-CB 4.26Å
45H98.9Very high98.5Very high0 Ų049.8 Ų49.80%030%0.3CS..EExtended strand (participates in β ladder)trans-141.5153.5-167-39.5112.2000113.2H62 G81 M116 V117 H119 D123H45-H62 AromaticContact CD2-CE1 3.62Å; H45-H62 AromaticContact CE1-CE1 3.56Å; H45-H62 AromaticContact CE1-NE2 3.78Å; H45-H62 AromaticContact CG-CE1 3.42Å; H45-H62 VanDerWaalsContact CG-CE1 3.42Å; H45-H62 AromaticContact CG-ND1 3.91Å; H45-H62 AromaticContact CG-NE2 3.64Å; H45-H62 AromaticContact ND1-CE1 3.39Å; H45-H62 PolarHBondContact ND1-CE1 2.95Å; H45-H62 AromaticContact ND1-NE2 3.31Å; H45-H62 PolarHBondContact ND1-NE2 3.24Å; H45-H62 AromaticContact NE2-CE1 3.72Å; H45-G81 CarbonylContact C-O 3.57Å; H45-G81 WeakPolarHBondContact CA-O 3.34Å; H45-M116 CarbonylContact O-C 3.45Å; H45-M116 WeakPolarHBondContact O-CA 3.41Å; H45-M116 WeakPolarHBondContact O-CE 3.48Å; H45-V117 PolarHBondContact N-O 3.07Å; H45-V117 PolarHBondContact O-N 3.31Å; H45-H119 AromaticContact CE1-CD2 3.55Å; H45-H119 AromaticContact CE1-NE2 3.67Å; H45-H119 AromaticContact ND1-CD2 3.19Å; H45-H119 PolarHBondContact ND1-CD2 2.97Å; H45-H119 AromaticContact ND1-CE1 3.96Å; H45-H119 AromaticContact ND1-NE2 3Å; H45-H119 PolarHBondContact ND1-NE2 2.92Å; H45-D123 IonicContact CD2-OD2 3.62Å; H45-D123 IonicContact NE2-OD2 3.41Å; H45-D123 PolarHBondContact NE2-OD2 3.06Å
46V99Very high98.5Very high0 Ų048.8 Ų48.80%029%0.293CS..EExtended strand (participates in β ladder)trans-84.4123.6161-173.80000108.1F63 G81 L83 I103 I111 R114 T115 M116 I148V46-F63 HydrophobicContact CB-CB 4.29Å; V46-F63 HydrophobicContact CG1-CB 4Å; V46-F63 HydrophobicContact CG1-CD1 4.46Å; V46-F63 PolarHBondContact O-N 2.84Å; V46-G81 PolarHBondContact N-O 2.93Å; V46-L83 HydrophobicContact CG2-CD1 4.44Å; V46-I103 HydrophobicContact CG2-CG2 4.33Å; V46-I111 HydrophobicContact CG1-CB 4.11Å; V46-I111 HydrophobicContact CG1-CG2 4.01Å; V46-I111 HydrophobicContact CG2-CB 4.42Å; V46-I111 HydrophobicContact CG2-CG2 3.98Å; V46-R114 HydrophobicContact CG1-CB 3.8Å; V46-T115 CarbonylContact C-O 3.51Å; V46-T115 WeakPolarHBondContact CA-O 2.98Å; V46-M116 HydrophobicContact CB-SD 4.22Å; V46-M116 HydrophobicContact CG2-CE 4.32Å; V46-M116 HydrophobicContact CG2-SD 3.47Å; V46-M116 WeakPolarHBondContact CG2-SD 3.08Å; V46-I148 HydrophobicContact CG1-CD1 4.19Å
47H98.9Very high98.4Very high2 Ų251.2 Ų51.21%0.00930%0.299CS..EExtended strand (participates in β ladder)trans-99.7149.7172.8-79.4-113.8000111.4F49 A59 G60 A61 H62 R114 T115 V117 H119H47-F49 PolarHBondContact O-N 2.86Å; H47-A59 HydrophobicContact CB-CB 3.82Å; H47-A59 WeakPolarHBondContact CB-O 3.47Å; H47-G60 PolarHBondContact ND1-O 2.93Å; H47-A61 CarbonylContact C-O 3.54Å; H47-A61 VanDerWaalsContact CA-O 3.22Å; H47-A61 WeakPolarHBondContact CA-O 3.45Å; H47-A61 WeakPolarHBondContact CB-O 3.29Å; H47-A61 PolarHBondContact ND1-O 2.83Å; H47-H62 AromaticContact CE1-CD2 3.59Å; H47-H62 AromaticContact NE2-CD2 3.5Å; H47-H62 PolarHBondContact NE2-CD2 3.43Å; H47-H62 AromaticContact NE2-NE2 3.84Å; H47-R114 WeakPolarHBondContact O-CB 3.24Å; H47-T115 PolarHBondContact N-O 2.84Å; H47-T115 PolarHBondContact O-N 3.3Å; H47-V117 HydrophobicContact CB-CG2 4.07Å; H47-V117 WeakPolarHBondContact CD2-CG2 3.34Å; H47-H119 AromaticContact NE2-CE1 3.94Å; H47-H119 AromaticContact NE2-NE2 3.38Å; H47-H119 PolarHBondContact NE2-NE2 3.08Å
48E98.7Very high98.4Very high80 Ų8052.2 Ų52.237%0.37431%0.307SS..SBendtrans-58.6-43.6-165.4-173.1177-169.800114.1A59 A61 R114E48-A59 PolarHBondContact N-O 2.82Å; E48-A61 PolarHBondContact N-O 2.91Å; E48-R114 PolarHBondContact O-NH1 2.85Å
49F98.8Very high98.4Very high101 Ų10144.5 Ų44.544%0.44327%0.274SS..  trans-103.6134-171.6-51-53.9000111.7H47 D51 A59 T115H47-F49 PolarHBondContact O-N 2.86Å; F49-D51 HydrophobicContact CB-CB 4.23Å; F49-D51 PolarHBondContact O-N 3.42Å; F49-A59 PolarHBondContact N-O 3.39Å; F49-A59 WeakPolarHBondContact O-CA 3.48Å; F49-T115 VanDerWaalsContact O-CB 3.27Å; F49-T115 WeakPolarHBondContact O-CB 3.34Å; F49-T115 PolarHBondContact O-OG1 2.97Å
50G98.6Very high98.4Very high33 Ų3342.6 Ų42.634%0.3426%0.26SS..  trans-7337.4166.300000113.7G113 T115 V147G50-G113 WeakPolarHBondContact CA-O 3.27Å; G50-G113 PolarHBondContact N-O 2.88Å; G50-T115 WeakPolarHBondContact CA-OG1 3.37Å; G50-V147 WeakPolarHBondContact O-CG2 3.48Å
51D98.8Very high98.4Very high63 Ų6344.1 Ų44.134%0.33727%0.269SS..  trans-112.5110.7-176.9-173.8-16.3000109.6F49 T53 S58 A59F49-D51 HydrophobicContact CB-CB 4.23Å; F49-D51 PolarHBondContact O-N 3.42Å; D51-T53 WeakPolarHBondContact OD1-CB 3.3Å; D51-T53 WeakPolarHBondContact OD1-CG2 3.33Å; D51-T53 PolarHBondContact OD1-N 3.07Å; D51-T53 PolarHBondContact OD1-OG1 3.3Å; D51-S58 VanDerWaalsContact CG-CB 3.45Å; D51-S58 CarbonylContact O-C 3.16Å; D51-S58 VanDerWaalsContact O-CB 3.3Å; D51-S58 WeakPolarHBondContact O-CB 3.5Å; D51-S58 WeakPolarHBondContact OD1-CB 3.35Å; D51-A59 WeakPolarHBondContact O-CA 3.33Å; D51-A59 PolarHBondContact O-N 3.07Å
52T98.4Very high98.4Very high60 Ų6040.2 Ų40.237%0.36825%0.252SS..  trans-112.421.2176.564.40000112.4N54 G55 T115 V147T52-N54 PolarHBondContact O-N 3.13Å; T52-G55 CarbonylContact C-O 3.31Å; T52-G55 VanDerWaalsContact C-O 3.27Å; T52-G55 VanDerWaalsContact CA-O 3.24Å; T52-G55 WeakPolarHBondContact CA-O 3.46Å; T52-G55 PolarHBondContact O-N 2.99Å; T52-T115 HydrophobicContact CG2-CG2 4.2Å; T52-V147 HydrophobicContact CG2-CG2 4.14Å
53T97.9Very high98.4Very high121 Ų12140.3 Ų40.374%0.74225%0.253SS*.THydrogen-bonded Turntrans-65.9-34.5-173.654.10000113.6D51 S58D51-T53 WeakPolarHBondContact OD1-CB 3.3Å; D51-T53 WeakPolarHBondContact OD1-CG2 3.33Å; D51-T53 PolarHBondContact OD1-N 3.07Å; D51-T53 PolarHBondContact OD1-OG1 3.3Å; T53-S58 PolarHBondContact OG1-OG 3.02Å
54N97.2Very high98.4Very high106 Ų10642.5 Ų42.557%0.56726%0.264SS*.THydrogen-bonded Turntrans-106.550.4174.4-170.422.6000110.8T52 T57 S58T52-N54 PolarHBondContact O-N 3.13Å; N54-T57 WeakPolarHBondContact O-CB 3.1Å; N54-T57 PolarHBondContact O-N 2.73Å; N54-S58 VanDerWaalsContact CB-OG 3.3Å; N54-S58 WeakPolarHBondContact CB-OG 3.33Å; N54-S58 PolarHBondContact N-OG 3.24Å
55G95.7Very high98.4Very high42 Ų4245 Ų4543%0.43328%0.281SS..G310 helixtrans56.4-143.5-164.900000110.5T52 T57T52-G55 CarbonylContact C-O 3.31Å; T52-G55 VanDerWaalsContact C-O 3.27Å; T52-G55 VanDerWaalsContact CA-O 3.24Å; T52-G55 WeakPolarHBondContact CA-O 3.46Å; T52-G55 PolarHBondContact O-N 2.99Å; G55-T57 PolarHBondContact O-N 2.6Å
56C98.1Very high98.4Very high12 Ų1247.7 Ų47.78%0.08130%0.297CS..G310 helixtrans-77.8-5.5-176.8-52.50000114A59 R142 C145C56-A59 WeakPolarHBondContact O-CB 3.3Å; C56-A59 PolarHBondContact O-N 2.83Å; C56-R142 HydrophobicContact CB-CB 3.56Å; C56-R142 HydrophobicContact CB-CG 4.3Å; C56-R142 VanDerWaalsContact O-CD 3.3Å; C56-R142 WeakPolarHBondContact O-CD 3.48Å; C56-R142 PolarHBondContact O-NH1 3.41Å; C56-C145 WeakPolarHBondContact CA-SG 3.4Å; C56-C145 HydrophobicContact CB-CB 3.73Å; C56-C145 WeakPolarHBondContact CB-SG 3.4Å; C56-C145 WeakPolarHBondContact SG-CB 3.21Å; C56-C145 PolarHBondContact SG-N 3.33Å; C56-C145 VanDerWaalsContact SG-N 3.42Å; C56-C145 CovalentContact SG-SG 2.04Å; C56-C145 PolarHBondContact SG-SG 3.13Å
57T97.9Very high98.3Very high96 Ų9656.7 Ų56.759%0.58934%0.336SS*.G310 helixtrans-66-42.3-176.7-56.20000112N54 G55 A59 G60 R142N54-T57 WeakPolarHBondContact O-CB 3.1Å; N54-T57 PolarHBondContact O-N 2.73Å; G55-T57 PolarHBondContact O-N 2.6Å; T57-A59 PolarHBondContact O-N 2.65Å; T57-A59 VanDerWaalsContact O-N 3.13Å; T57-G60 PolarHBondContact O-N 2.93Å; T57-R142 PolarHBondContact O-NH1 3.35Å
58S98.4Very high98.3Very high32 Ų3259.9 Ų59.922%0.22435%0.351CS..G310 helixtrans-67.7-11.4-178-59.80000114.1D51 T53 N54 G60D51-S58 VanDerWaalsContact CG-CB 3.45Å; D51-S58 CarbonylContact O-C 3.16Å; D51-S58 VanDerWaalsContact O-CB 3.3Å; D51-S58 WeakPolarHBondContact O-CB 3.5Å; D51-S58 WeakPolarHBondContact OD1-CB 3.35Å; T53-S58 PolarHBondContact OG1-OG 3.02Å; N54-S58 VanDerWaalsContact CB-OG 3.3Å; N54-S58 WeakPolarHBondContact CB-OG 3.33Å; N54-S58 PolarHBondContact N-OG 3.24Å; S58-G60 PolarHBondContact O-N 2.87Å; S58-G60 VanDerWaalsContact O-N 3.07Å
59A98.7Very high98.3Very high0 Ų061 Ų610%036%0.357CS..G310 helixtrans-64.4-14.6179.400000113.6H47 E48 F49 D51 C56 T57 T115 V117H47-A59 HydrophobicContact CB-CB 3.82Å; H47-A59 WeakPolarHBondContact CB-O 3.47Å; E48-A59 PolarHBondContact N-O 2.82Å; F49-A59 PolarHBondContact N-O 3.39Å; F49-A59 WeakPolarHBondContact O-CA 3.48Å; D51-A59 WeakPolarHBondContact O-CA 3.33Å; D51-A59 PolarHBondContact O-N 3.07Å; C56-A59 WeakPolarHBondContact O-CB 3.3Å; C56-A59 PolarHBondContact O-N 2.83Å; T57-A59 PolarHBondContact O-N 2.65Å; T57-A59 VanDerWaalsContact O-N 3.13Å; A59-T115 HydrophobicContact CB-CG2 3.76Å; A59-V117 HydrophobicContact CB-CG2 4.43Å
60G98.5Very high98.3Very high19 Ų1956.3 Ų56.320%0.19634%0.336CS..  trans80.3-156.5178.100000113.4H47 T57 S58 R142H47-G60 PolarHBondContact ND1-O 2.93Å; T57-G60 PolarHBondContact O-N 2.93Å; S58-G60 PolarHBondContact O-N 2.87Å; S58-G60 VanDerWaalsContact O-N 3.07Å; G60-R142 PolarHBondContact O-NH1 3.24Å; G60-R142 VanDerWaalsContact O-NH1 3.12Å; G60-R142 PolarHBondContact O-NH2 2.87Å
61A98.6Very high98.3Very high65 Ų6554.8 Ų54.854%0.53732%0.32SS..SBendtrans-81.6-179.2176.100000111.3H47 E48H47-A61 CarbonylContact C-O 3.54Å; H47-A61 VanDerWaalsContact CA-O 3.22Å; H47-A61 WeakPolarHBondContact CA-O 3.45Å; H47-A61 WeakPolarHBondContact CB-O 3.29Å; H47-A61 PolarHBondContact ND1-O 2.83Å; E48-A61 PolarHBondContact N-O 2.91Å
62H98.8Very high98.3Very high8 Ų851.8 Ų51.84%0.03730%0.304CS..BIsolated β-bridgetrans-61.2146.1171.5-65-166.6000109.8H45 H47 N64 H70 H79 D82H45-H62 AromaticContact CD2-CE1 3.62Å; H45-H62 AromaticContact CE1-CE1 3.56Å; H45-H62 AromaticContact CE1-NE2 3.78Å; H45-H62 AromaticContact CG-CE1 3.42Å; H45-H62 VanDerWaalsContact CG-CE1 3.42Å; H45-H62 AromaticContact CG-ND1 3.91Å; H45-H62 AromaticContact CG-NE2 3.64Å; H45-H62 AromaticContact ND1-CE1 3.39Å; H45-H62 PolarHBondContact ND1-CE1 2.95Å; H45-H62 AromaticContact ND1-NE2 3.31Å; H45-H62 PolarHBondContact ND1-NE2 3.24Å; H45-H62 AromaticContact NE2-CE1 3.72Å; H47-H62 AromaticContact CE1-CD2 3.59Å; H47-H62 AromaticContact NE2-CD2 3.5Å; H47-H62 PolarHBondContact NE2-CD2 3.43Å; H47-H62 AromaticContact NE2-NE2 3.84Å; H62-N64 PolarHBondContact O-N 2.8Å; H62-H70 AromaticContact CE1-CE1 3.96Å; H62-H70 AromaticContact CE1-ND1 3.64Å; H62-H70 AromaticContact ND1-ND1 3.52Å; H62-H79 HydrophobicContact CB-CB 4.22Å; H62-H79 WeakPolarHBondContact CB-ND1 3.47Å; H62-H79 AromaticContact CG-ND1 3.79Å; H62-H79 AromaticContact ND1-ND1 3.58Å; H62-D82 IonicContact CE1-OD1 2.74Å; H62-D82 IonicContact CG-OD1 3.39Å; H62-D82 IonicContact ND1-OD1 3.72Å; H62-D82 PolarHBondContact ND1-OD1 3.49Å
63F98.9Very high98.3Very high7 Ų750.7 Ų50.73%0.03130%0.298CS..  trans-68107176.9174.8-130.1000110.6V46 P65 V80 G81 I111V46-F63 HydrophobicContact CB-CB 4.29Å; V46-F63 HydrophobicContact CG1-CB 4Å; V46-F63 HydrophobicContact CG1-CD1 4.46Å; V46-F63 PolarHBondContact O-N 2.84Å; F63-P65 HydrophobicContact CD2-CG 4.46Å; F63-P65 HydrophobicContact CE1-CG 3.97Å; F63-P65 HydrophobicContact CE2-CB 3.94Å; F63-P65 HydrophobicContact CE2-CG 3.75Å; F63-P65 HydrophobicContact CZ-CB 4.01Å; F63-P65 HydrophobicContact CZ-CG 3.49Å; F63-P65 VanDerWaalsContact CZ-CG 3.49Å; F63-V80 HydrophobicContact CD1-CB 3.99Å; F63-V80 HydrophobicContact CD1-CG1 3.73Å; F63-V80 HydrophobicContact CE1-CB 4.1Å; F63-V80 HydrophobicContact CE1-CG1 3.61Å; F63-V80 PolarHBondContact O-N 3.07Å; F63-G81 PolarHBondContact O-N 3.43Å; F63-I111 HydrophobicContact CD1-CG2 4.4Å
64N98.8Very high98.4Very high46 Ų4651.2 Ų51.225%0.24629%0.292CS..  trans-129.866-171.4-174.115.6000113H62 T66 K67 Q68 H79H62-N64 PolarHBondContact O-N 2.8Å; N64-T66 PolarHBondContact O-N 3.04Å; N64-T66 PolarHBondContact OD1-OG1 3Å; N64-K67 PolarHBondContact O-N 3.05Å; N64-K67 WeakPolarHBondContact OD1-CA 3.35Å; N64-K67 PolarHBondContact OD1-N 3.08Å; N64-Q68 PolarHBondContact ND2-N 3.28Å; N64-Q68 PolarHBondContact ND2-O 3.28Å; N64-Q68 PolarHBondContact OD1-N 3.26Å; N64-H79 HydrophobicContact CB-CB 4.11Å; N64-H79 PolarHBondContact ND2-CD2 3.26Å; N64-H79 PolarHBondContact ND2-NE2 2.79Å; N64-H79 VanDerWaalsContact ND2-NE2 3.18Å; N64-H79 PolarHBondContact OD1-CD2 2.87Å
65P98.6Very high98.4Very high52 Ų5248.7 Ų48.734%0.33828%0.279SS..THydrogen-bonded Turntrans-68.7-21.5179.231.9-36.7000112.8F63 V80F63-P65 HydrophobicContact CD2-CG 4.46Å; F63-P65 HydrophobicContact CE1-CG 3.97Å; F63-P65 HydrophobicContact CE2-CB 3.94Å; F63-P65 HydrophobicContact CE2-CG 3.75Å; F63-P65 HydrophobicContact CZ-CB 4.01Å; F63-P65 HydrophobicContact CZ-CG 3.49Å; F63-P65 VanDerWaalsContact CZ-CG 3.49Å; P65-V80 HydrophobicContact CG-CB 4.06Å; P65-V80 HydrophobicContact CG-CG2 3.55Å
66T98.4Very high98.5Very high56 Ų5652 Ų5234%0.34430%0.295SS..THydrogen-bonded Turntrans-86.5-6.9-179.653.30000113.4N64 Q68 V80N64-T66 PolarHBondContact O-N 3.04Å; N64-T66 PolarHBondContact OD1-OG1 3Å; T66-Q68 VanDerWaalsContact C-N 3.28Å; T66-Q68 PolarHBondContact O-N 3.27Å; T66-V80 HydrophobicContact CG2-CG2 4.04Å
67K98.5Very high98.6Very high189 Ų18955.8 Ų55.882%0.82231%0.314SS*.  trans54.941.1-179.4-53.8-175.3180-1720113.1N64N64-K67 PolarHBondContact O-N 3.05Å; N64-K67 WeakPolarHBondContact OD1-CA 3.35Å; N64-K67 PolarHBondContact OD1-N 3.08Å
68Q98.6Very high98.6Very high69 Ų6951.5 Ų51.532%0.32229%0.286SS..PPolyproline II helixtrans-92.5170.7174.5-69.1-166.7-27.900111.3N64 T66 S76 I77 R78 H79N64-Q68 PolarHBondContact ND2-N 3.28Å; N64-Q68 PolarHBondContact ND2-O 3.28Å; N64-Q68 PolarHBondContact OD1-N 3.26Å; T66-Q68 VanDerWaalsContact C-N 3.28Å; T66-Q68 PolarHBondContact O-N 3.27Å; Q68-S76 PolarHBondContact NE2-O 2.91Å; Q68-S76 PolarHBondContact OE1-O 2.8Å; Q68-I77 HydrophobicContact CB-CG2 4.2Å; Q68-R78 WeakPolarHBondContact CB-O 3.29Å; Q68-R78 PolarHBondContact OE1-O 2.92Å; Q68-H79 PolarHBondContact O-CD2 3.17Å; Q68-H79 PolarHBondContact O-NE2 2.99Å; Q68-H79 VanDerWaalsContact O-NE2 3.07Å
69E98.6Very high98.6Very high105 Ų10550.6 Ų50.649%0.49128%0.279SS..PPolyproline II helixtrans-74.9163.5164.9-64-172.7147.900110.5I77 R78 H79 K134E69-I77 HydrophobicContact CB-CG2 4.16Å; E69-R78 CarbonylContact O-C 3.56Å; E69-R78 VanDerWaalsContact O-C 3.31Å; E69-R78 WeakPolarHBondContact O-CA 3.36Å; E69-H79 PolarHBondContact O-N 3.41Å; E69-K134 HydrophobicContact CB-CB 4.47Å; E69-K134 HydrophobicContact CB-CD 4.48Å
70H98.8Very high98.6Very high1 Ų150.6 Ų50.61%0.00528%0.279CS..PPolyproline II helixtrans-65.8144.7171.9174.978.6000111.6H62 H79 D82 D123 S133 K134 G137H62-H70 AromaticContact CE1-CE1 3.96Å; H62-H70 AromaticContact CE1-ND1 3.64Å; H62-H70 AromaticContact ND1-ND1 3.52Å; H70-H79 PolarHBondContact N-NE2 3.11Å; H70-D82 WeakPolarHBondContact CA-OD2 3.49Å; H70-D82 IonicContact CE1-OD1 2.71Å; H70-D82 IonicContact CE1-OD2 3.67Å; H70-D82 IonicContact CG-OD2 3.06Å; H70-D82 IonicContact ND1-OD1 3.64Å; H70-D82 PolarHBondContact ND1-OD1 3.31Å; H70-D82 IonicContact ND1-OD2 2.92Å; H70-D82 PolarHBondContact ND1-OD2 3.26Å; H70-D123 IonicContact CE1-OD1 3.53Å; H70-D123 IonicContact CE1-OD2 3.92Å; H70-D123 PolarHBondContact CE1-OD2 2.99Å; H70-D123 VanDerWaalsContact CE1-OD2 3.26Å; H70-D123 IonicContact NE2-OD1 3.54Å; H70-D123 PolarHBondContact NE2-OD1 3.44Å; H70-D123 IonicContact NE2-OD2 3.26Å; H70-D123 PolarHBondContact NE2-OD2 3.35Å; H70-S133 PolarHBondContact CD2-O 3.09Å; H70-K134 WeakPolarHBondContact CB-O 3.07Å; H70-K134 PolarHBondContact N-O 2.81Å; H70-G137 VanDerWaalsContact CD2-CA 3.49Å; H70-G137 WeakPolarHBondContact CD2-CA 3.37Å; H70-G137 PolarHBondContact CD2-N 3.38Å; H70-G137 VanDerWaalsContact CD2-N 3.3Å; H70-G137 VanDerWaalsContact NE2-CA 3.31Å; H70-G137 WeakPolarHBondContact NE2-CA 3.39Å; H70-G137 PolarHBondContact NE2-N 3.41Å
71G98.7Very high98.7Very high1 Ų149.7 Ų49.71%0.0127%0.27CS..  trans-162.2-177.9178.600000113.5D82G71-D82 PolarHBondContact N-OD2 2.8Å; G71-D82 WeakPolarHBondContact O-CB 3.48Å
72A98.8Very high98.7Very high0 Ų046.6 Ų46.60%024%0.244CC..  trans-74.5161177.700000112.5E74 D75 R78 L125A72-E74 HydrophobicContact CB-CG 4.28Å; A72-E74 WeakPolarHBondContact CB-OE1 3.07Å; A72-E74 WeakPolarHBondContact CB-OE2 3.49Å; A72-E74 PolarHBondContact O-N 3.27Å; A72-E74 VanDerWaalsContact O-N 3.13Å; A72-D75 WeakPolarHBondContact CB-OD2 3.25Å; A72-D75 PolarHBondContact N-OD2 2.71Å; A72-D75 WeakPolarHBondContact O-CB 3.39Å; A72-D75 PolarHBondContact O-N 2.86Å; A72-R78 VanDerWaalsContact O-CD 3.26Å; A72-R78 WeakPolarHBondContact O-CD 3.44Å; A72-L125 HydrophobicContact CB-CB 3.84Å; A72-L125 HydrophobicContact CB-CD1 3.98Å; A72-L125 HydrophobicContact CB-CD2 4.14Å; A72-L125 HydrophobicContact CB-CG 4.2Å
73P98.7Very high98.7Very high38 Ų3846.2 Ų46.225%0.24724%0.242CC..THydrogen-bonded Turntrans-54.9-33.3175.4-27.335.9000114.9D75 R78 L83P73-D75 VanDerWaalsContact C-N 3.34Å; P73-R78 VanDerWaalsContact C-NH1 3.33Å; P73-R78 VanDerWaalsContact CA-NH1 3.29Å; P73-R78 PolarHBondContact O-NH1 3.29Å; P73-L83 VanDerWaalsContact CG-C 3.41Å
74E98.3Very high98.7Very high131 Ų13146 Ų4661%0.61224%0.242SC*.THydrogen-bonded Turntrans-81.2-10.1179.566.6-81.3-177.700114.7A72 R127A72-E74 HydrophobicContact CB-CG 4.28Å; A72-E74 WeakPolarHBondContact CB-OE1 3.07Å; A72-E74 WeakPolarHBondContact CB-OE2 3.49Å; A72-E74 PolarHBondContact O-N 3.27Å; A72-E74 VanDerWaalsContact O-N 3.13Å; E74-R127 IonicContact OE1-CZ 3.59Å; E74-R127 IonicContact OE1-NH1 2.91Å; E74-R127 PolarHBondContact OE1-NH1 2.95Å; E74-R127 IonicContact OE1-NH2 3.97Å; E74-R127 PolarHBondContact OE1-NH2 3Å; E74-R127 VanDerWaalsContact OE1-NH2 3.07Å
75D98.5Very high98.7Very high54 Ų5445 Ų4529%0.28924%0.236SC..  trans-79.2149.1-174.6-68-25000112.2A72 P73 I77 R78 R127A72-D75 WeakPolarHBondContact CB-OD2 3.25Å; A72-D75 PolarHBondContact N-OD2 2.71Å; A72-D75 WeakPolarHBondContact O-CB 3.39Å; A72-D75 PolarHBondContact O-N 2.86Å; P73-D75 VanDerWaalsContact C-N 3.34Å; D75-I77 VanDerWaalsContact C-N 3.29Å; D75-I77 WeakPolarHBondContact CB-O 3.4Å; D75-R78 WeakPolarHBondContact O-CD 3.47Å; D75-R127 IonicContact OD1-CZ 3.28Å; D75-R127 IonicContact OD1-NH2 2.73Å; D75-R127 PolarHBondContact OD1-NH2 3.06Å; D75-R127 IonicContact OD2-CZ 3.3Å; D75-R127 IonicContact OD2-NE 3.96Å; D75-R127 IonicContact OD2-NH2 2.83Å; D75-R127 PolarHBondContact OD2-NH2 2.92Å
76S98Very high98.7Very high111 Ų11142.5 Ų42.578%0.77622%0.22SC*.SBendtrans-77.4-17.3171.757.20000113.4Q68Q68-S76 PolarHBondContact NE2-O 2.91Å; Q68-S76 PolarHBondContact OE1-O 2.8Å
77I98.7Very high98.7Very high92 Ų9244.1 Ų44.147%0.47223%0.23SC..SBendtrans-115.2105.6173.2-58.5176.1000106.8Q68 E69 D75Q68-I77 HydrophobicContact CB-CG2 4.2Å; E69-I77 HydrophobicContact CB-CG2 4.16Å; D75-I77 VanDerWaalsContact C-N 3.29Å; D75-I77 WeakPolarHBondContact CB-O 3.4Å
78R98.8Very high98.7Very high5 Ų535.4 Ų35.42%0.01919%0.193CC..  trans-161.3159.8177.958.9-179.3-72.3-144.3-12.4109.7Q68 E69 A72 P73 D75 D82 D100 L102Q68-R78 WeakPolarHBondContact CB-O 3.29Å; Q68-R78 PolarHBondContact OE1-O 2.92Å; E69-R78 CarbonylContact O-C 3.56Å; E69-R78 VanDerWaalsContact O-C 3.31Å; E69-R78 WeakPolarHBondContact O-CA 3.36Å; A72-R78 VanDerWaalsContact O-CD 3.26Å; A72-R78 WeakPolarHBondContact O-CD 3.44Å; P73-R78 VanDerWaalsContact C-NH1 3.33Å; P73-R78 VanDerWaalsContact CA-NH1 3.29Å; P73-R78 PolarHBondContact O-NH1 3.29Å; D75-R78 WeakPolarHBondContact O-CD 3.47Å; R78-D82 HydrophobicContact CB-CB 4.42Å; R78-D82 VanDerWaalsContact CZ-O 3.25Å; R78-D82 PolarHBondContact NE-O 3.28Å; R78-D82 PolarHBondContact NH2-O 3.05Å; R78-D100 IonicContact CZ-OD2 2.8Å; R78-D100 VanDerWaalsContact CZ-OD2 3.28Å; R78-D100 IonicContact NH1-OD2 3.05Å; R78-D100 PolarHBondContact NH1-OD2 2.88Å; R78-D100 IonicContact NH2-OD1 3.7Å; R78-D100 IonicContact NH2-OD2 3.75Å; R78-D100 PolarHBondContact NH2-OD2 3.26Å; R78-L102 HydrophobicContact CG-CD1 3.51Å
79H98.9Very high98.7Very high14 Ų1433.6 Ų33.67%0.06519%0.193CC..  trans-69.5150.3162.8-51.1146000109.8H62 N64 Q68 E69 H70 G81 D82 V135H62-H79 HydrophobicContact CB-CB 4.22Å; H62-H79 WeakPolarHBondContact CB-ND1 3.47Å; H62-H79 AromaticContact CG-ND1 3.79Å; H62-H79 AromaticContact ND1-ND1 3.58Å; N64-H79 HydrophobicContact CB-CB 4.11Å; N64-H79 PolarHBondContact ND2-CD2 3.26Å; N64-H79 PolarHBondContact ND2-NE2 2.79Å; N64-H79 VanDerWaalsContact ND2-NE2 3.18Å; N64-H79 PolarHBondContact OD1-CD2 2.87Å; Q68-H79 PolarHBondContact O-CD2 3.17Å; Q68-H79 PolarHBondContact O-NE2 2.99Å; Q68-H79 VanDerWaalsContact O-NE2 3.07Å; E69-H79 PolarHBondContact O-N 3.41Å; H70-H79 PolarHBondContact N-NE2 3.11Å; H79-G81 PolarHBondContact O-N 3.49Å; H79-D82 WeakPolarHBondContact CB-OD1 3.28Å; H79-D82 WeakPolarHBondContact CB-OD2 3.3Å; H79-D82 IonicContact CG-OD1 2.89Å; H79-D82 IonicContact CG-OD2 3.78Å; H79-D82 PolarHBondContact N-OD2 3Å; H79-D82 IonicContact ND1-OD1 3.75Å; H79-D82 PolarHBondContact ND1-OD1 2.91Å; H79-D82 IonicContact ND1-OD2 3.52Å; H79-D82 PolarHBondContact O-N 2.86Å; H79-D82 VanDerWaalsContact O-N 3.12Å; H79-V135 PolarHBondContact CE1-O 3.33Å
80V98.8Very high98.7Very high0 Ų033.7 Ų33.70%021%0.212CC..THydrogen-bonded Turntrans-57.2-34.7172.5172.40000110.6F63 P65 T66 D82 L102 I103 H109F63-V80 HydrophobicContact CD1-CB 3.99Å; F63-V80 HydrophobicContact CD1-CG1 3.73Å; F63-V80 HydrophobicContact CE1-CB 4.1Å; F63-V80 HydrophobicContact CE1-CG1 3.61Å; F63-V80 PolarHBondContact O-N 3.07Å; P65-V80 HydrophobicContact CG-CB 4.06Å; P65-V80 HydrophobicContact CG-CG2 3.55Å; T66-V80 HydrophobicContact CG2-CG2 4.04Å; V80-D82 VanDerWaalsContact C-N 3.34Å; V80-D82 PolarHBondContact O-N 3.06Å; V80-L102 HydrophobicContact CG1-CB 4.36Å; V80-L102 HydrophobicContact CG2-CB 4.48Å; V80-I103 HydrophobicContact CG1-CG2 4.07Å; V80-I103 WeakPolarHBondContact O-CG2 3.45Å; V80-H109 HydrophobicContact CG1-CB 4.24Å
81G98.9Very high98.7Very high0 Ų039 Ų390%024%0.24CC..THydrogen-bonded Turntrans-76.9-4.717900000116.9H45 V46 F63 H79 L83H45-G81 CarbonylContact C-O 3.57Å; H45-G81 WeakPolarHBondContact CA-O 3.34Å; V46-G81 PolarHBondContact N-O 2.93Å; F63-G81 PolarHBondContact O-N 3.43Å; H79-G81 PolarHBondContact O-N 3.49Å; G81-L83 PolarHBondContact O-N 3.31Å; G81-L83 VanDerWaalsContact O-N 3.14Å
82D98.9Very high98.7Very high0 Ų039.2 Ų39.20%024%0.243CC..EExtended strand (participates in β ladder)trans-80.592.8-170.5-68.5-19.4000112.2H62 H70 G71 R78 H79 V80H62-D82 IonicContact CE1-OD1 2.74Å; H62-D82 IonicContact CG-OD1 3.39Å; H62-D82 IonicContact ND1-OD1 3.72Å; H62-D82 PolarHBondContact ND1-OD1 3.49Å; H70-D82 WeakPolarHBondContact CA-OD2 3.49Å; H70-D82 IonicContact CE1-OD1 2.71Å; H70-D82 IonicContact CE1-OD2 3.67Å; H70-D82 IonicContact CG-OD2 3.06Å; H70-D82 IonicContact ND1-OD1 3.64Å; H70-D82 PolarHBondContact ND1-OD1 3.31Å; H70-D82 IonicContact ND1-OD2 2.92Å; H70-D82 PolarHBondContact ND1-OD2 3.26Å; G71-D82 PolarHBondContact N-OD2 2.8Å; G71-D82 WeakPolarHBondContact O-CB 3.48Å; R78-D82 HydrophobicContact CB-CB 4.42Å; R78-D82 VanDerWaalsContact CZ-O 3.25Å; R78-D82 PolarHBondContact NE-O 3.28Å; R78-D82 PolarHBondContact NH2-O 3.05Å; H79-D82 WeakPolarHBondContact CB-OD1 3.28Å; H79-D82 WeakPolarHBondContact CB-OD2 3.3Å; H79-D82 IonicContact CG-OD1 2.89Å; H79-D82 IonicContact CG-OD2 3.78Å; H79-D82 PolarHBondContact N-OD2 3Å; H79-D82 IonicContact ND1-OD1 3.75Å; H79-D82 PolarHBondContact ND1-OD1 2.91Å; H79-D82 IonicContact ND1-OD2 3.52Å; H79-D82 PolarHBondContact O-N 2.86Å; H79-D82 VanDerWaalsContact O-N 3.12Å; V80-D82 VanDerWaalsContact C-N 3.34Å; V80-D82 PolarHBondContact O-N 3.06Å
83L98.9Very high98.7Very high0 Ų042.7 Ų42.70%026%0.261CS..EExtended strand (participates in β ladder)trans-94.914-179.7-57.5177.1000113.5F44 V46 P73 G81 Y96 D100 I103 M116F44-L83 HydrophobicContact CD1-CB 3.99Å; F44-L83 HydrophobicContact CD1-CD1 4.34Å; F44-L83 HydrophobicContact CE1-CD1 4.16Å; F44-L83 CarbonylContact O-C 3.6Å; F44-L83 WeakPolarHBondContact O-CA 3.35Å; F44-L83 VanDerWaalsContact O-CB 3.29Å; F44-L83 WeakPolarHBondContact O-CB 3.39Å; F44-L83 PolarHBondContact O-N 3.19Å; F44-L83 VanDerWaalsContact O-N 3.08Å; V46-L83 HydrophobicContact CG2-CD1 4.44Å; P73-L83 VanDerWaalsContact CG-C 3.41Å; G81-L83 PolarHBondContact O-N 3.31Å; G81-L83 VanDerWaalsContact O-N 3.14Å; L83-Y96 PolarHBondContact O-OH 3.02Å; L83-D100 HydrophobicContact CD2-CB 4.09Å; L83-I103 HydrophobicContact CD2-CD1 4.23Å; L83-I103 HydrophobicContact CD2-CG2 4.24Å; L83-M116 HydrophobicContact CD1-CE 3.76Å
84G98.8Very high98.7Very high2 Ų241.2 Ų41.22%0.02125%0.252CS..EExtended strand (participates in β ladder)trans71.5-129.2174.800000112.3G43 F44G43-G84 CarbonylContact C-O 3.54Å; G43-G84 WeakPolarHBondContact CA-O 3.37Å; F44-G84 PolarHBondContact N-O 3.39Å
85N98.9Very high98.7Very high24 Ų2439.3 Ų39.313%0.12825%0.249CC..EExtended strand (participates in β ladder)trans-122.3138.1-170.8-72.8-81.3000113.6K41 H42 G43 D123K41-N85 HydrophobicContact CB-CB 4.09Å; K41-N85 HydrophobicContact CD-CB 4.38Å; K41-N85 HydrophobicContact CG-CB 4.18Å; H42-N85 VanDerWaalsContact C-OD1 3.31Å; H42-N85 CarbonylContact O-C 3.57Å; H42-N85 VanDerWaalsContact O-CA 3.3Å; H42-N85 WeakPolarHBondContact O-CA 3.47Å; G43-N85 PolarHBondContact N-OD1 3.14Å; N85-D123 PolarHBondContact ND2-O 3.18Å; N85-D123 PolarHBondContact OD1-N 3.31Å
86V98.9Very high98.7Very high0 Ų038.1 Ų38.10%024%0.241CC..EExtended strand (participates in β ladder)trans-86140.6160.6173.40000108.7F34 L37 K41 H42 F44 A94 Y96 I118F34-V86 HydrophobicContact CD2-CG1 3.84Å; F34-V86 HydrophobicContact CD2-CG2 4.36Å; F34-V86 HydrophobicContact CE2-CG1 4.16Å; F34-V86 HydrophobicContact CE2-CG2 3.84Å; L37-V86 HydrophobicContact CD1-CG1 4.34Å; K41-V86 CarbonylContact C-O 3.45Å; K41-V86 WeakPolarHBondContact CA-O 3.35Å; H42-V86 PolarHBondContact N-O 2.92Å; H42-V86 PolarHBondContact O-N 3.08Å; F44-V86 HydrophobicContact CB-CG2 3.82Å; F44-V86 HydrophobicContact CD1-CG2 3.85Å; F44-V86 HydrophobicContact CD2-CG2 4.17Å; F44-V86 HydrophobicContact CE1-CG2 4.42Å; F44-V86 HydrophobicContact CG-CG2 3.69Å; V86-A94 HydrophobicContact CG1-CB 3.36Å; V86-Y96 HydrophobicContact CG2-CD2 4.01Å; V86-Y96 HydrophobicContact CG2-CG 4.1Å; V86-I118 HydrophobicContact CB-CD1 3.97Å; V86-I118 HydrophobicContact CG1-CD1 4.1Å; V86-I118 HydrophobicContact CG2-CD1 4.14Å
87V98.9Very high98.8Very high90 Ų9038.1 Ų38.155%0.54523%0.232SC..EExtended strand (participates in β ladder)trans-111.8113179.7-171.20000110G40 K41 A94G40-V87 WeakPolarHBondContact O-CA 3.27Å; K41-V87 HydrophobicContact CG-CG2 4.11Å; V87-A94 VanDerWaalsContact O-CB 3.29Å; V87-A94 WeakPolarHBondContact O-CB 3.42Å
88A98.8Very high98.8Very high6 Ų635.1 Ų35.15%0.0522%0.221CC..EExtended strand (participates in β ladder)trans-92.5137.2176.500000112.1L37 K38 G40 N93 A94L37-A88 HydrophobicContact CB-CB 3.58Å; L37-A88 HydrophobicContact CD1-CB 3.92Å; L37-A88 HydrophobicContact CG-CB 4.41Å; K38-A88 WeakPolarHBondContact O-CB 3.26Å; G40-A88 PolarHBondContact N-O 3.39Å; G40-A88 PolarHBondContact O-N 2.74Å; A88-N93 CarbonylContact C-O 3.45Å; A88-N93 WeakPolarHBondContact CA-O 3.06Å; A88-A94 HydrophobicContact CB-CB 4.11Å
89G98.6Very high98.8Very high32 Ų3238.7 Ų38.733%0.3324%0.244SC..  trans-73.5177.9173.100000113.1D91 G92 N93G89-D91 PolarHBondContact O-N 3.12Å; G89-G92 PolarHBondContact O-N 3.22Å; G89-N93 PolarHBondContact N-O 2.86Å
90A98.5Very high98.8Very high107 Ų10738.4 Ų38.488%0.88424%0.243SC*.THydrogen-bonded Turntrans-64.9-20.2177.400000113.7G92A90-G92 VanDerWaalsContact C-N 3.27Å
91D98.5Very high98.8Very high111 Ų11147.3 Ų47.359%0.59428%0.281SS*.THydrogen-bonded Turntrans-83.1-1.4174.165.4-13.9000113.3G89 N93G89-D91 PolarHBondContact O-N 3.12Å; D91-N93 VanDerWaalsContact CG-ND2 3.3Å; D91-N93 PolarHBondContact O-N 2.97Å; D91-N93 PolarHBondContact OD1-N 3.26Å; D91-N93 VanDerWaalsContact OD1-N 3.07Å; D91-N93 PolarHBondContact OD2-ND2 2.73Å
92G98.6Very high98.7Very high6 Ų650 Ų506%0.06230%0.295CS..SBendtrans74.510.4-178.100000114.5S35 G36 L37 G89 A90S35-G92 CarbonylContact C-O 3.55Å; S35-G92 WeakPolarHBondContact CA-O 3.4Å; G36-G92 PolarHBondContact N-O 3.46Å; L37-G92 PolarHBondContact N-O 3.26Å; L37-G92 WeakPolarHBondContact O-CA 3.35Å; G89-G92 PolarHBondContact O-N 3.22Å; A90-G92 VanDerWaalsContact C-N 3.27Å
93N98.8Very high98.7Very high74 Ų7450 Ų5040%0.39630%0.296SS..  trans-94.3149.3174.2-62.2-45.4000110.7F34 S35 A88 G89 D91F34-N93 WeakPolarHBondContact O-CA 3.36Å; S35-N93 WeakPolarHBondContact CB-OD1 3.48Å; A88-N93 CarbonylContact C-O 3.45Å; A88-N93 WeakPolarHBondContact CA-O 3.06Å; G89-N93 PolarHBondContact N-O 2.86Å; D91-N93 VanDerWaalsContact CG-ND2 3.3Å; D91-N93 PolarHBondContact O-N 2.97Å; D91-N93 PolarHBondContact OD1-N 3.26Å; D91-N93 VanDerWaalsContact OD1-N 3.07Å; D91-N93 PolarHBondContact OD2-ND2 2.73Å
94A98.8Very high98.7Very high6 Ų650.6 Ų50.65%0.0530%0.299CS..EExtended strand (participates in β ladder)trans-141.8144.6176.100000111.3E33 F34 L37 V86 V87 A88E33-A94 WeakPolarHBondContact CA-O 3.2Å; F34-A94 HydrophobicContact CB-CB 4.2Å; F34-A94 PolarHBondContact N-O 2.87Å; F34-A94 PolarHBondContact O-N 2.81Å; L37-A94 HydrophobicContact CD1-CB 3.96Å; V86-A94 HydrophobicContact CG1-CB 3.36Å; V87-A94 VanDerWaalsContact O-CB 3.29Å; V87-A94 WeakPolarHBondContact O-CB 3.42Å; A88-A94 HydrophobicContact CB-CB 4.11Å
95V98.8Very high98.7Very high92 Ų9250.7 Ų50.756%0.55830%0.299SS*.EExtended strand (participates in β ladder)trans-124.1129.5168.3-179.60000107.8A32A32-V95 CarbonylContact O-C 3.55Å; A32-V95 WeakPolarHBondContact O-CA 3.49Å
96Y98.9Very high98.7Very high28 Ų2852.2 Ų52.211%0.1131%0.308CS..EExtended strand (participates in β ladder)trans-121.9133.2178.7174.5-87.4000109.7V30 H31 A32 F44 L83 V86 A98V30-Y96 HydrophobicContact CB-CE1 4.2Å; V30-Y96 HydrophobicContact CG1-CD1 4.29Å; V30-Y96 HydrophobicContact CG1-CE1 4.04Å; H31-Y96 CarbonylContact C-O 3.59Å; H31-Y96 WeakPolarHBondContact CA-O 3.43Å; A32-Y96 PolarHBondContact N-O 3.03Å; A32-Y96 PolarHBondContact O-N 3.25Å; F44-Y96 HydrophobicContact CD1-CD1 4.44Å; F44-Y96 HydrophobicContact CD1-CE1 4.27Å; F44-Y96 HydrophobicContact CE1-CD1 4.12Å; F44-Y96 HydrophobicContact CE1-CE1 4.12Å; L83-Y96 PolarHBondContact O-OH 3.02Å; V86-Y96 HydrophobicContact CG2-CD2 4.01Å; V86-Y96 HydrophobicContact CG2-CG 4.1Å; Y96-A98 HydrophobicContact CE1-CB 3.54Å; Y96-A98 HydrophobicContact CE2-CB 4.47Å; Y96-A98 VanDerWaalsContact CZ-CB 3.49Å; Y96-A98 WeakPolarHBondContact OH-CB 3.47Å
97N98.8Very high98.6Very high112 Ų11255.5 Ų55.560%0.59934%0.341SS*.EExtended strand (participates in β ladder)trans-134.4127.1173.8-71.8-76.6000109V30 H31V30-N97 WeakPolarHBondContact O-CA 3.48Å; H31-N97 PolarHBondContact ND1-OD1 3.39Å
98A98.6Very high98.6Very high29 Ų2956 Ų5624%0.2435%0.348CS..EExtended strand (participates in β ladder)trans-146.7161.7174.200000111.7H29 V30 Y96H29-A98 WeakPolarHBondContact CA-O 3.19Å; V30-A98 PolarHBondContact N-O 2.74Å; V30-A98 PolarHBondContact O-N 2.86Å; Y96-A98 HydrophobicContact CE1-CB 3.54Å; Y96-A98 HydrophobicContact CE2-CB 4.47Å; Y96-A98 VanDerWaalsContact CZ-CB 3.49Å; Y96-A98 WeakPolarHBondContact OH-CB 3.47Å
99T98.8Very high98.6Very high79 Ų7957.9 Ų57.949%0.48536%0.356SS..EExtended strand (participates in β ladder)trans-122.7113167.8-59.10000107.1P27 V28 H29P27-T99 HydrophobicContact CB-CG2 3.67Å; P27-T99 HydrophobicContact CG-CG2 4.24Å; V28-T99 WeakPolarHBondContact O-CA 3.25Å; H29-T99 PolarHBondContact CE1-OG1 2.83Å; H29-T99 PolarHBondContact ND1-OG1 2.88Å
100D98.8Very high98.6Very high9 Ų957.4 Ų57.45%0.04835%0.348CS..EExtended strand (participates in β ladder)trans-110146-176.6-170.1-82.8000110.5P27 V28 R78 L83 L102 I103P27-D100 CarbonylContact C-O 3.49Å; P27-D100 WeakPolarHBondContact CA-O 3.36Å; V28-D100 PolarHBondContact N-O 3.42Å; V28-D100 PolarHBondContact O-N 3.3Å; R78-D100 IonicContact CZ-OD2 2.8Å; R78-D100 VanDerWaalsContact CZ-OD2 3.28Å; R78-D100 IonicContact NH1-OD2 3.05Å; R78-D100 PolarHBondContact NH1-OD2 2.88Å; R78-D100 IonicContact NH2-OD1 3.7Å; R78-D100 IonicContact NH2-OD2 3.75Å; R78-D100 PolarHBondContact NH2-OD2 3.26Å; L83-D100 HydrophobicContact CD2-CB 4.09Å; D100-L102 WeakPolarHBondContact OD1-CA 3.18Å; D100-L102 PolarHBondContact OD1-N 2.93Å; D100-I103 HydrophobicContact CB-CD1 4.17Å; D100-I103 HydrophobicContact CB-CG1 3.85Å; D100-I103 WeakPolarHBondContact OD1-CG1 3.48Å; D100-I103 PolarHBondContact OD1-N 3.12Å
101K98.3Very high98.6Very high186 Ų18652.3 Ų52.381%0.80931%0.306SS*.SBendtrans-109.9-9.6-175.9-64.3178.8-177.3174.50113.4P27P27-K101 HydrophobicContact CB-CG 4.32Å
102L98.5Very high98.6Very high56 Ų5649.3 Ų49.329%0.29329%0.289SS..SBendtrans-95.9-44.9-179.2-74.9-172.2000111.9R78 V80 D100 H109R78-L102 HydrophobicContact CG-CD1 3.51Å; V80-L102 HydrophobicContact CG1-CB 4.36Å; V80-L102 HydrophobicContact CG2-CB 4.48Å; D100-L102 WeakPolarHBondContact OD1-CA 3.18Å; D100-L102 PolarHBondContact OD1-N 2.93Å; L102-H109 WeakPolarHBondContact O-CB 3.39Å; L102-H109 PolarHBondContact O-ND1 3.28Å
103I98.8Very high98.6Very high2 Ų251 Ų511%0.0131%0.306CS..  trans-64.8149171.965168.7000109.3F19 V28 V30 V46 V80 L83 D100 I111F19-I103 HydrophobicContact CD1-CD1 4.26Å; F19-I103 HydrophobicContact CE1-CD1 4.35Å; V28-I103 HydrophobicContact CB-CD1 3.86Å; V28-I103 HydrophobicContact CB-CG1 3.85Å; V28-I103 HydrophobicContact CG1-CD1 3.81Å; V28-I103 HydrophobicContact CG1-CG1 4.33Å; V28-I103 HydrophobicContact CG2-CD1 4.38Å; V28-I103 HydrophobicContact CG2-CG1 4Å; V28-I103 WeakPolarHBondContact CG2-O 3.44Å; V30-I103 HydrophobicContact CG2-CD1 3.77Å; V46-I103 HydrophobicContact CG2-CG2 4.33Å; V80-I103 HydrophobicContact CG1-CG2 4.07Å; V80-I103 WeakPolarHBondContact O-CG2 3.45Å; L83-I103 HydrophobicContact CD2-CD1 4.23Å; L83-I103 HydrophobicContact CD2-CG2 4.24Å; D100-I103 HydrophobicContact CB-CD1 4.17Å; D100-I103 HydrophobicContact CB-CG1 3.85Å; D100-I103 WeakPolarHBondContact OD1-CG1 3.48Å; D100-I103 PolarHBondContact OD1-N 3.12Å; I103-I111 HydrophobicContact CB-CD1 4.49Å; I103-I111 HydrophobicContact CB-CG2 3.86Å; I103-I111 HydrophobicContact CD1-CD1 4.05Å; I103-I111 HydrophobicContact CG2-CG2 3.94Å
104S98.8Very high98.6Very high11 Ų1150 Ų508%0.07730%0.297CS..BIsolated β-bridgetrans-139.2159.7172.4-1750000109.1Q21 D24 N106 H109 S110 I111Q21-S104 PolarHBondContact NE2-OG 3.31Å; Q21-S104 PolarHBondContact OE1-OG 2.04Å; D24-S104 PolarHBondContact O-OG 2.64Å; S104-N106 VanDerWaalsContact C-N 3.28Å; S104-N106 VanDerWaalsContact CB-O 3.29Å; S104-N106 WeakPolarHBondContact CB-O 3.45Å; S104-N106 PolarHBondContact OG-N 3.44Å; S104-N106 VanDerWaalsContact OG-N 3.09Å; S104-N106 PolarHBondContact OG-O 3.2Å; S104-N106 VanDerWaalsContact OG-O 3.08Å; S104-H109 PolarHBondContact N-O 3.22Å; S104-S110 CarbonylContact O-C 3.59Å; S104-S110 VanDerWaalsContact O-CA 3.27Å; S104-S110 WeakPolarHBondContact O-CA 3.22Å; S104-I111 PolarHBondContact O-N 2.78Å
105L98.7Very high98.6Very high4 Ų449.8 Ų49.82%0.02130%0.295CS..SBendtrans-87.8-4.6166.4-53.6-175.4000111.3M1 A3 F19 Q21 V28 S110 I111 I112M1-L105 HydrophobicContact CB-CD1 4.06Å; M1-L105 HydrophobicContact CE-CB 4.37Å; M1-L105 HydrophobicContact SD-CB 4.33Å; A3-L105 HydrophobicContact CB-CD1 4.16Å; A3-L105 HydrophobicContact CB-CD2 3.87Å; F19-L105 HydrophobicContact CB-CD1 4.27Å; F19-L105 HydrophobicContact CB-CD2 3.91Å; F19-L105 HydrophobicContact CG-CD2 4.42Å; Q21-L105 HydrophobicContact CB-CD1 3.84Å; Q21-L105 HydrophobicContact CB-CG 4.02Å; Q21-L105 VanDerWaalsContact OE1-CB 3.27Å; V28-L105 HydrophobicContact CG2-CG 4.48Å; L105-S110 PolarHBondContact O-OG 2.96Å; L105-I111 HydrophobicContact CD2-CD1 4.03Å; L105-I111 HydrophobicContact CD2-CG1 3.89Å; L105-I112 HydrophobicContact CB-CD1 4.4Å; L105-I112 HydrophobicContact CB-CG1 4.47Å; L105-I112 HydrophobicContact CD2-CD1 4.11Å; L105-I112 WeakPolarHBondContact O-CG1 3.2Å
106N98.1Very high98.6Very high57 Ų5745.4 Ų45.431%0.30527%0.269SS..SBendtrans-133.5166.6-178.1-82.5-21000113.6M1 D24 S104 S110M1-N106 HydrophobicContact CE-CB 4.34Å; M1-N106 WeakPolarHBondContact CE-ND2 3.16Å; M1-N106 PolarHBondContact SD-ND2 2.61Å; M1-N106 PolarHBondContact SD-OD1 2.84Å; D24-N106 PolarHBondContact OD1-ND2 2.93Å; S104-N106 VanDerWaalsContact C-N 3.28Å; S104-N106 VanDerWaalsContact CB-O 3.29Å; S104-N106 WeakPolarHBondContact CB-O 3.45Å; S104-N106 PolarHBondContact OG-N 3.44Å; S104-N106 VanDerWaalsContact OG-N 3.09Å; S104-N106 PolarHBondContact OG-O 3.2Å; S104-N106 VanDerWaalsContact OG-O 3.08Å; N106-S110 PolarHBondContact O-N 2.81Å
107G97.8Very high98.6Very high68 Ų6844 Ų4470%0.70126%0.263SS*.G310 helixtrans69.4-159.217100000114.6H109 S110G107-H109 PolarHBondContact O-N 3.04Å; G107-S110 VanDerWaalsContact O-CB 3.25Å; G107-S110 WeakPolarHBondContact O-CB 3.5Å; G107-S110 PolarHBondContact O-N 2.81Å; G107-S110 VanDerWaalsContact O-N 3.08Å
108S98.1Very high98.6Very high100 Ų10038.7 Ų38.770%0.69924%0.235SC*.G310 helixtrans-66.2-22.9-176.853.70000113.7
109H98.6Very high98.7Very high47 Ų4737.7 Ų37.722%0.21823%0.225CC..G310 helixtrans-97.611.8176-69.2-166.5000112.6V80 L102 S104 G107 I111V80-H109 HydrophobicContact CG1-CB 4.24Å; L102-H109 WeakPolarHBondContact O-CB 3.39Å; L102-H109 PolarHBondContact O-ND1 3.28Å; S104-H109 PolarHBondContact N-O 3.22Å; G107-H109 PolarHBondContact O-N 3.04Å; H109-I111 PolarHBondContact O-N 3.42Å
110S98.7Very high98.6Very high22 Ų2238.8 Ų38.815%0.15423%0.225CC..BIsolated β-bridgetrans-58.5129178.2-172.40000110.8S104 L105 N106 G107 I112 R114S104-S110 CarbonylContact O-C 3.59Å; S104-S110 VanDerWaalsContact O-CA 3.27Å; S104-S110 WeakPolarHBondContact O-CA 3.22Å; L105-S110 PolarHBondContact O-OG 2.96Å; N106-S110 PolarHBondContact O-N 2.81Å; G107-S110 VanDerWaalsContact O-CB 3.25Å; G107-S110 WeakPolarHBondContact O-CB 3.5Å; G107-S110 PolarHBondContact O-N 2.81Å; G107-S110 VanDerWaalsContact O-N 3.08Å; S110-I112 WeakPolarHBondContact OG-CB 2.97Å; S110-I112 WeakPolarHBondContact OG-CG1 3.06Å; S110-I112 PolarHBondContact OG-N 3.39Å; S110-R114 PolarHBondContact O-NE 3.14Å
111I98.9Very high98.6Very high0 Ų041.9 Ų41.90%024%0.241CC..  trans-92.2-2.4172.868.9176.2000112.3F19 V46 F63 I103 S104 L105 H109 G113 R114 I148F19-I111 HydrophobicContact CD1-CD1 3.68Å; F19-I111 HydrophobicContact CE1-CD1 3.56Å; F19-I111 HydrophobicContact CG-CD1 4.24Å; F19-I111 HydrophobicContact CZ-CD1 4.02Å; V46-I111 HydrophobicContact CG1-CB 4.11Å; V46-I111 HydrophobicContact CG1-CG2 4.01Å; V46-I111 HydrophobicContact CG2-CB 4.42Å; V46-I111 HydrophobicContact CG2-CG2 3.98Å; F63-I111 HydrophobicContact CD1-CG2 4.4Å; I103-I111 HydrophobicContact CB-CD1 4.49Å; I103-I111 HydrophobicContact CB-CG2 3.86Å; I103-I111 HydrophobicContact CD1-CD1 4.05Å; I103-I111 HydrophobicContact CG2-CG2 3.94Å; S104-I111 PolarHBondContact O-N 2.78Å; L105-I111 HydrophobicContact CD2-CD1 4.03Å; L105-I111 HydrophobicContact CD2-CG1 3.89Å; H109-I111 PolarHBondContact O-N 3.42Å; I111-G113 PolarHBondContact O-N 2.71Å; I111-R114 VanDerWaalsContact O-CB 3.28Å; I111-R114 WeakPolarHBondContact O-CB 3.25Å; I111-R114 PolarHBondContact O-N 2.89Å; I111-R114 VanDerWaalsContact O-N 3.09Å; I111-I148 HydrophobicContact CB-CD1 3.91Å; I111-I148 HydrophobicContact CD1-CD1 4.08Å; I111-I148 HydrophobicContact CG1-CD1 4.05Å; I111-I148 HydrophobicContact CG1-CG2 4.3Å; I111-I148 WeakPolarHBondContact O-CB 3.26Å; I111-I148 VanDerWaalsContact O-CD1 3.29Å; I111-I148 WeakPolarHBondContact O-CD1 3.14Å
112I98.8Very high98.7Very high47 Ų4737.5 Ų37.524%0.24122%0.223CC..THydrogen-bonded Turntrans-62.6132.8177.5-58.7-58.9000109.7A3 L105 S110 R114 I148 L150A3-I112 HydrophobicContact CB-CD1 3.57Å; L105-I112 HydrophobicContact CB-CD1 4.4Å; L105-I112 HydrophobicContact CB-CG1 4.47Å; L105-I112 HydrophobicContact CD2-CD1 4.11Å; L105-I112 WeakPolarHBondContact O-CG1 3.2Å; S110-I112 WeakPolarHBondContact OG-CB 2.97Å; S110-I112 WeakPolarHBondContact OG-CG1 3.06Å; S110-I112 PolarHBondContact OG-N 3.39Å; I112-R114 PolarHBondContact O-N 3.45Å; I112-I148 HydrophobicContact CD1-CG2 4.23Å; I112-L150 HydrophobicContact CD1-CD2 3.76Å; I112-L150 HydrophobicContact CD1-CG 4.48Å; I112-L150 HydrophobicContact CG1-CD2 4.02Å; I112-L150 HydrophobicContact CG2-CD2 4.17Å; I112-L150 HydrophobicContact CG2-CG 4.07Å
113G98.7Very high98.7Very high41 Ų4134.8 Ų34.842%0.42321%0.209SC..THydrogen-bonded Turntrans74.48.2-177.100000114.3G50 I111 I148G50-G113 WeakPolarHBondContact CA-O 3.27Å; G50-G113 PolarHBondContact N-O 2.88Å; I111-G113 PolarHBondContact O-N 2.71Å; G113-I148 PolarHBondContact N-O 3.42Å
114R98.9Very high98.7Very high55 Ų5536.2 Ų36.221%0.20822%0.217CC..  trans-96.6179.1171.4-58.7-165.2-171.1-80.5-1.2111V46 H47 E48 S110 I111 I112 V147 I148V46-R114 HydrophobicContact CG1-CB 3.8Å; H47-R114 WeakPolarHBondContact O-CB 3.24Å; E48-R114 PolarHBondContact O-NH1 2.85Å; S110-R114 PolarHBondContact O-NE 3.14Å; I111-R114 VanDerWaalsContact O-CB 3.28Å; I111-R114 WeakPolarHBondContact O-CB 3.25Å; I111-R114 PolarHBondContact O-N 2.89Å; I111-R114 VanDerWaalsContact O-N 3.09Å; I112-R114 PolarHBondContact O-N 3.45Å; R114-V147 CarbonylContact O-C 3.52Å; R114-V147 WeakPolarHBondContact O-CA 3.4Å; R114-I148 HydrophobicContact CB-CD1 4.32Å; R114-I148 PolarHBondContact O-N 3.13Å
115T98.9Very high98.7Very high0 Ų037.1 Ų37.10%022%0.221CC..EExtended strand (participates in β ladder)trans-110.7131-177.9-65.70000111.4V46 H47 F49 G50 T52 A59 V117 C145 G146V46-T115 CarbonylContact C-O 3.51Å; V46-T115 WeakPolarHBondContact CA-O 2.98Å; H47-T115 PolarHBondContact N-O 2.84Å; H47-T115 PolarHBondContact O-N 3.3Å; F49-T115 VanDerWaalsContact O-CB 3.27Å; F49-T115 WeakPolarHBondContact O-CB 3.34Å; F49-T115 PolarHBondContact O-OG1 2.97Å; G50-T115 WeakPolarHBondContact CA-OG1 3.37Å; T52-T115 HydrophobicContact CG2-CG2 4.2Å; A59-T115 HydrophobicContact CB-CG2 3.76Å; T115-V117 HydrophobicContact CG2-CG2 3.88Å; T115-C145 HydrophobicContact CG2-CB 3.64Å; T115-G146 CarbonylContact C-O 3.27Å; T115-G146 VanDerWaalsContact CA-O 3.24Å; T115-G146 WeakPolarHBondContact CA-O 3.24Å
116M98.9Very high98.7Very high0 Ų037.1 Ų37.10%022%0.222CC..EExtended strand (participates in β ladder)trans-81142.1160.5-71.4-52.4-60.500110C5 M7 V17 F19 F44 H45 V46 L83 C145 G146 I148C5-M116 HydrophobicContact CB-CG 4.16Å; M7-M116 HydrophobicContact CE-CB 4Å; M7-M116 HydrophobicContact CG-CB 4.29Å; M7-M116 HydrophobicContact SD-CB 3.72Å; V17-M116 HydrophobicContact CG2-CG 4.47Å; F19-M116 HydrophobicContact CE1-SD 4.46Å; F19-M116 HydrophobicContact CE2-CG 4.48Å; F19-M116 HydrophobicContact CZ-CG 3.86Å; F19-M116 HydrophobicContact CZ-SD 3.87Å; F44-M116 HydrophobicContact CD1-CE 4.13Å; F44-M116 HydrophobicContact CD2-CE 3.83Å; F44-M116 HydrophobicContact CE1-CE 3.69Å; F44-M116 HydrophobicContact CE2-CB 4.48Å; F44-M116 HydrophobicContact CE2-CE 3.33Å; F44-M116 HydrophobicContact CG-CE 4.21Å; F44-M116 HydrophobicContact CZ-CE 3.28Å; H45-M116 CarbonylContact O-C 3.45Å; H45-M116 WeakPolarHBondContact O-CA 3.41Å; H45-M116 WeakPolarHBondContact O-CE 3.48Å; V46-M116 HydrophobicContact CB-SD 4.22Å; V46-M116 HydrophobicContact CG2-CE 4.32Å; V46-M116 HydrophobicContact CG2-SD 3.47Å; V46-M116 WeakPolarHBondContact CG2-SD 3.08Å; L83-M116 HydrophobicContact CD1-CE 3.76Å; M116-C145 CarbonylContact O-C 3.5Å; M116-C145 WeakPolarHBondContact O-CA 3.16Å; M116-C145 WeakPolarHBondContact O-CB 3.47Å; M116-G146 PolarHBondContact N-O 3.41Å; M116-G146 PolarHBondContact O-N 2.79Å; M116-G146 VanDerWaalsContact O-N 3.12Å; M116-I148 HydrophobicContact CG-CD1 3.84Å; M116-I148 HydrophobicContact CG-CG1 3.82Å; M116-I148 HydrophobicContact SD-CD1 3.88Å
117V98.9Very high98.7Very high0 Ų040.7 Ų40.70%023%0.231CC..EExtended strand (participates in β ladder)trans-131.9134.9174.9-176.50000109.6F44 H45 H47 A59 T115 R142 C145F44-V117 WeakPolarHBondContact CA-O 3.4Å; H45-V117 PolarHBondContact N-O 3.07Å; H45-V117 PolarHBondContact O-N 3.31Å; H47-V117 HydrophobicContact CB-CG2 4.07Å; H47-V117 WeakPolarHBondContact CD2-CG2 3.34Å; A59-V117 HydrophobicContact CB-CG2 4.43Å; T115-V117 HydrophobicContact CG2-CG2 3.88Å; V117-R142 HydrophobicContact CG1-CB 3.71Å; V117-R142 HydrophobicContact CG1-CG 3.72Å; V117-C145 HydrophobicContact CG2-CB 4.01Å
118I98.9Very high98.7Very high0 Ų039.8 Ų39.80%022%0.222CC..EExtended strand (participates in β ladder)trans-110.4133.1166.7-169.2164.8000109.2M7 V13 F34 L37 H42 G43 F44 V86 L143 A144M7-I118 HydrophobicContact CE-CB 3.85Å; M7-I118 HydrophobicContact CE-CG2 3.8Å; M7-I118 VanDerWaalsContact CE-N 3.32Å; V13-I118 HydrophobicContact CG1-CG2 4.09Å; F34-I118 HydrophobicContact CD1-CD1 3.86Å; F34-I118 HydrophobicContact CD1-CG2 4.44Å; F34-I118 HydrophobicContact CD2-CD1 4.08Å; F34-I118 HydrophobicContact CE1-CB 4.2Å; F34-I118 HydrophobicContact CE1-CD1 3.78Å; F34-I118 HydrophobicContact CE1-CG2 4.01Å; F34-I118 HydrophobicContact CE2-CD1 3.99Å; F34-I118 HydrophobicContact CG-CD1 4.02Å; F34-I118 HydrophobicContact CZ-CB 4.45Å; F34-I118 HydrophobicContact CZ-CD1 3.85Å; L37-I118 HydrophobicContact CD1-CD1 3.74Å; L37-I118 HydrophobicContact CD2-CD1 3.88Å; L37-I118 HydrophobicContact CD2-CG1 4.37Å; L37-I118 HydrophobicContact CG-CD1 4.45Å; H42-I118 HydrophobicContact CB-CD1 4.05Å; H42-I118 HydrophobicContact CB-CG1 3.78Å; G43-I118 CarbonylContact O-C 3.58Å; G43-I118 WeakPolarHBondContact O-CA 3.24Å; F44-I118 HydrophobicContact CD2-CB 4.26Å; V86-I118 HydrophobicContact CB-CD1 3.97Å; V86-I118 HydrophobicContact CG1-CD1 4.1Å; V86-I118 HydrophobicContact CG2-CD1 4.14Å; I118-L143 HydrophobicContact CG2-CB 4.39Å; I118-L143 PolarHBondContact O-N 3.01Å; I118-A144 HydrophobicContact CG2-CB 3.9Å; I118-A144 PolarHBondContact N-O 3.13Å
119H98.8Very high98.6Very high7 Ų738.9 Ų38.93%0.03223%0.229CC..EExtended strand (participates in β ladder)trans-100.8165.8-166.9-74.8-101.8000113.6H42 G43 H45 H47 A139 G140 G141 L143H42-H119 WeakPolarHBondContact CB-O 3.31Å; H42-H119 PolarHBondContact ND1-O 3.37Å; G43-H119 WeakPolarHBondContact O-CB 3.35Å; G43-H119 PolarHBondContact O-CD2 3.08Å; G43-H119 PolarHBondContact O-N 3.49Å; H45-H119 AromaticContact CE1-CD2 3.55Å; H45-H119 AromaticContact CE1-NE2 3.67Å; H45-H119 AromaticContact ND1-CD2 3.19Å; H45-H119 PolarHBondContact ND1-CD2 2.97Å; H45-H119 AromaticContact ND1-CE1 3.96Å; H45-H119 AromaticContact ND1-NE2 3Å; H45-H119 PolarHBondContact ND1-NE2 2.92Å; H47-H119 AromaticContact NE2-CE1 3.94Å; H47-H119 AromaticContact NE2-NE2 3.38Å; H47-H119 PolarHBondContact NE2-NE2 3.08Å; H119-A139 HydrophobicContact CB-CB 3.63Å; H119-A139 WeakPolarHBondContact CB-O 2.99Å; H119-G140 PolarHBondContact ND1-O 3.38Å; H119-G141 CarbonylContact C-O 3.58Å; H119-G141 WeakPolarHBondContact CA-O 3.3Å; H119-G141 WeakPolarHBondContact CB-O 3.48Å; H119-G141 PolarHBondContact ND1-O 3.17Å; H119-L143 VanDerWaalsContact O-CD1 3.25Å; H119-L143 WeakPolarHBondContact O-CD1 3.24Å
120E98.6Very high98.6Very high103 Ų10341.4 Ų41.448%0.48124%0.24SC..SBendtrans-66.2-40.9-178.8-174.4177.5-15700113H42 G141 L143H42-E120 PolarHBondContact CE1-O 3.42Å; H42-E120 VanDerWaalsContact CE1-O 3.26Å; H42-E120 PolarHBondContact ND1-O 3.09Å; E120-G141 PolarHBondContact N-O 2.84Å; E120-G141 PolarHBondContact OE2-N 2.87Å; E120-L143 HydrophobicContact CB-CD2 4.11Å; E120-L143 HydrophobicContact CB-CG 4.37Å; E120-L143 HydrophobicContact CG-CD2 4.35Å
121N98.6Very high98.5Very high73 Ų7348.5 Ų48.539%0.3927%0.271SS..SBendtrans-121.7173.7-172.4-55-52.7000111.9K41 H42 G43 D123 A139K41-N121 CarbonylContact O-C 3.59Å; H42-N121 WeakPolarHBondContact CA-O 3.37Å; G43-N121 PolarHBondContact N-O 3.01Å; N121-D123 PolarHBondContact O-N 3.08Å; N121-A139 WeakPolarHBondContact CA-O 3.36Å; N121-A139 WeakPolarHBondContact CB-O 3.5Å; N121-A139 PolarHBondContact N-O 3.24Å
122E98.8Very high98.4Very high94 Ų9452 Ų5244%0.43929%0.289SS..  trans-59.4132.5169.9177.9167.4-167.700110.4K41K41-E122 HydrophobicContact CB-CB 3.89Å; K41-E122 HydrophobicContact CB-CG 3.91Å; K41-E122 HydrophobicContact CD-CG 3.83Å; K41-E122 WeakPolarHBondContact CD-OE1 3.34Å; K41-E122 WeakPolarHBondContact CE-OE1 3.29Å; K41-E122 IonicContact NZ-OE1 3.07Å; K41-E122 PolarHBondContact NZ-OE1 2.96Å; K41-E122 PolarHBondContact O-N 2.91Å
123D98.9Very high98.4Very high0 Ų049.9 Ų49.90%028%0.279CS..  trans-73119.5160.9171.23.1000108.7H45 H70 N85 N121 L125 G137 A139H45-D123 IonicContact CD2-OD2 3.62Å; H45-D123 IonicContact NE2-OD2 3.41Å; H45-D123 PolarHBondContact NE2-OD2 3.06Å; H70-D123 IonicContact CE1-OD1 3.53Å; H70-D123 IonicContact CE1-OD2 3.92Å; H70-D123 PolarHBondContact CE1-OD2 2.99Å; H70-D123 VanDerWaalsContact CE1-OD2 3.26Å; H70-D123 IonicContact NE2-OD1 3.54Å; H70-D123 PolarHBondContact NE2-OD1 3.44Å; H70-D123 IonicContact NE2-OD2 3.26Å; H70-D123 PolarHBondContact NE2-OD2 3.35Å; N85-D123 PolarHBondContact ND2-O 3.18Å; N85-D123 PolarHBondContact OD1-N 3.31Å; N121-D123 PolarHBondContact O-N 3.08Å; D123-L125 HydrophobicContact CB-CD2 4.44Å; D123-L125 PolarHBondContact O-N 3.43Å; D123-L125 WeakPolarHBondContact OD1-CA 3.42Å; D123-L125 PolarHBondContact OD1-N 3.23Å; D123-G137 WeakPolarHBondContact CA-O 3.45Å; D123-G137 WeakPolarHBondContact OD1-CA 3.49Å; D123-A139 HydrophobicContact CB-CB 4.2Å
124D98.7Very high98.3Very high31 Ų3152.3 Ų52.317%0.16628%0.277CS..  trans-75.5-0178.576.535.8000114.6G126 R127 G128 S133 G137 N138D124-G126 PolarHBondContact O-N 3.32Å; D124-G126 WeakPolarHBondContact OD1-CA 3.31Å; D124-G126 PolarHBondContact OD1-N 2.82Å; D124-R127 WeakPolarHBondContact O-CB 3.23Å; D124-R127 PolarHBondContact O-N 3.38Å; D124-R127 PolarHBondContact OD1-N 3.5Å; D124-G128 PolarHBondContact OD1-N 3.12Å; D124-G128 WeakPolarHBondContact OD2-CA 3.34Å; D124-S133 WeakPolarHBondContact OD1-CA 3.5Å; D124-S133 VanDerWaalsContact OD1-CB 3.23Å; D124-S133 WeakPolarHBondContact OD1-CB 3.19Å; D124-S133 PolarHBondContact OD1-OG 3.39Å; D124-S133 VanDerWaalsContact OD2-CB 3.26Å; D124-S133 WeakPolarHBondContact OD2-CB 3.39Å; D124-S133 PolarHBondContact OD2-OG 3.46Å; D124-G137 PolarHBondContact N-O 2.55Å; D124-N138 WeakPolarHBondContact OD2-CB 3.3Å
125L98.6Very high98.3Very high30 Ų3053.5 Ų53.516%0.15729%0.29CS..THydrogen-bonded Turntrans60.829.9175.1-48.5173.5000113A72 D123 R127A72-L125 HydrophobicContact CB-CB 3.84Å; A72-L125 HydrophobicContact CB-CD1 3.98Å; A72-L125 HydrophobicContact CB-CD2 4.14Å; A72-L125 HydrophobicContact CB-CG 4.2Å; D123-L125 HydrophobicContact CB-CD2 4.44Å; D123-L125 PolarHBondContact O-N 3.43Å; D123-L125 WeakPolarHBondContact OD1-CA 3.42Å; D123-L125 PolarHBondContact OD1-N 3.23Å; L125-R127 VanDerWaalsContact C-N 3.27Å; L125-R127 VanDerWaalsContact CD1-NH1 3.34Å; L125-R127 WeakPolarHBondContact O-CG 3.5Å; L125-R127 PolarHBondContact O-N 2.84Å
126G98.4Very high98.3Very high5 Ų555.5 Ų55.55%0.05230%0.303CS..THydrogen-bonded Turntrans73.917-176.600000113.9D124 S133 K134D124-G126 PolarHBondContact O-N 3.32Å; D124-G126 WeakPolarHBondContact OD1-CA 3.31Å; D124-G126 PolarHBondContact OD1-N 2.82Å; G126-S133 VanDerWaalsContact CA-O 3.3Å; G126-S133 WeakPolarHBondContact CA-O 3.49Å; G126-K134 VanDerWaalsContact O-CE 3.24Å; G126-K134 WeakPolarHBondContact O-CE 3.32Å; G126-K134 PolarHBondContact O-NZ 3.36Å
127R98.6Very high98.3Very high132 Ų13255.5 Ų55.550%0.49830%0.303SS..  trans-118.70.6-172.2-59.3157.4-171.3162.9-7.3112.7E74 D75 D124 L125 G129E74-R127 IonicContact OE1-CZ 3.59Å; E74-R127 IonicContact OE1-NH1 2.91Å; E74-R127 PolarHBondContact OE1-NH1 2.95Å; E74-R127 IonicContact OE1-NH2 3.97Å; E74-R127 PolarHBondContact OE1-NH2 3Å; E74-R127 VanDerWaalsContact OE1-NH2 3.07Å; D75-R127 IonicContact OD1-CZ 3.28Å; D75-R127 IonicContact OD1-NH2 2.73Å; D75-R127 PolarHBondContact OD1-NH2 3.06Å; D75-R127 IonicContact OD2-CZ 3.3Å; D75-R127 IonicContact OD2-NE 3.96Å; D75-R127 IonicContact OD2-NH2 2.83Å; D75-R127 PolarHBondContact OD2-NH2 2.92Å; D124-R127 WeakPolarHBondContact O-CB 3.23Å; D124-R127 PolarHBondContact O-N 3.38Å; D124-R127 PolarHBondContact OD1-N 3.5Å; L125-R127 VanDerWaalsContact C-N 3.27Å; L125-R127 VanDerWaalsContact CD1-NH1 3.34Å; L125-R127 WeakPolarHBondContact O-CG 3.5Å; L125-R127 PolarHBondContact O-N 2.84Å; R127-G129 VanDerWaalsContact C-N 3.35Å; R127-G129 PolarHBondContact O-N 3.34Å
128G97.6Very high98.2Very high48 Ų4858.7 Ų58.750%0.49532%0.32SS..SBendtrans-76.5-12.1-176.600000116.1D124 H130D124-G128 PolarHBondContact OD1-N 3.12Å; D124-G128 WeakPolarHBondContact OD2-CA 3.34Å; G128-H130 PolarHBondContact O-N 2.71Å
129G97.4Very high98.2Very high82 Ų8258.7 Ų58.785%0.84532%0.32SS*.  trans7311.2-17900000114.8R127 S133R127-G129 VanDerWaalsContact C-N 3.35Å; R127-G129 PolarHBondContact O-N 3.34Å; G129-S133 PolarHBondContact N-OG 3.2Å
130H97.6Very high98.1Very high99 Ų9960.2 Ų60.246%0.45834%0.338SS..SBendtrans-93.4154.7171.6-168.7-96.8000110.1G128 L132 S133G128-H130 PolarHBondContact O-N 2.71Å; H130-L132 PolarHBondContact ND1-N 3.07Å; H130-L132 VanDerWaalsContact ND1-N 3.18Å; H130-L132 PolarHBondContact O-N 3.49Å; H130-S133 WeakPolarHBondContact CB-OG 3.45Å; H130-S133 PolarHBondContact N-OG 2.78Å; H130-S133 WeakPolarHBondContact O-CB 3.48Å; H130-S133 PolarHBondContact O-N 3.37Å; H130-S133 PolarHBondContact O-OG 2.59Å; H130-S133 VanDerWaalsContact O-OG 3.13Å
131E96.6Very high98.1Very high172 Ų17256.9 Ų56.980%0.80433%0.331SS*.THydrogen-bonded Turntrans-56.1-42.2177.3-176-176.8172.400111.5S133E131-S133 PolarHBondContact O-N 3.05Å
132L97.2Very high98.1Very high74 Ų7457.4 Ų57.439%0.38733%0.327SS..THydrogen-bonded Turntrans-72.2-11.9176.9-62.7177.9000114.2H130 K134 V135 T136 G137 N138H130-L132 PolarHBondContact ND1-N 3.07Å; H130-L132 VanDerWaalsContact ND1-N 3.18Å; H130-L132 PolarHBondContact O-N 3.49Å; L132-K134 VanDerWaalsContact C-N 3.3Å; L132-K134 PolarHBondContact O-N 2.87Å; L132-V135 PolarHBondContact O-N 3.01Å; L132-V135 VanDerWaalsContact O-N 3.11Å; L132-T136 PolarHBondContact O-N 3.43Å; L132-T136 PolarHBondContact O-OG1 2.94Å; L132-G137 PolarHBondContact O-N 3.36Å; L132-N138 HydrophobicContact CB-CB 4.44Å; L132-N138 PolarHBondContact O-N 3.28Å
133S98.2Very high98.1Very high2 Ų254.4 Ų54.41%0.01431%0.314CS..Hα-helixtrans-56.8-47177-61.60000110.1H70 D124 G126 G129 H130 E131 V135 G137H70-S133 PolarHBondContact CD2-O 3.09Å; D124-S133 WeakPolarHBondContact OD1-CA 3.5Å; D124-S133 VanDerWaalsContact OD1-CB 3.23Å; D124-S133 WeakPolarHBondContact OD1-CB 3.19Å; D124-S133 PolarHBondContact OD1-OG 3.39Å; D124-S133 VanDerWaalsContact OD2-CB 3.26Å; D124-S133 WeakPolarHBondContact OD2-CB 3.39Å; D124-S133 PolarHBondContact OD2-OG 3.46Å; G126-S133 VanDerWaalsContact CA-O 3.3Å; G126-S133 WeakPolarHBondContact CA-O 3.49Å; G129-S133 PolarHBondContact N-OG 3.2Å; H130-S133 WeakPolarHBondContact CB-OG 3.45Å; H130-S133 PolarHBondContact N-OG 2.78Å; H130-S133 WeakPolarHBondContact O-CB 3.48Å; H130-S133 PolarHBondContact O-N 3.37Å; H130-S133 PolarHBondContact O-OG 2.59Å; H130-S133 VanDerWaalsContact O-OG 3.13Å; E131-S133 PolarHBondContact O-N 3.05Å; S133-V135 PolarHBondContact O-N 3.4Å; S133-G137 WeakPolarHBondContact O-CA 3.25Å; S133-G137 PolarHBondContact O-N 3.35Å
134K98Very high98.1Very high92 Ų9254.4 Ų54.440%0.431%0.314SS..Hα-helixtrans-78.31.4-179.6-65.7-54.2-164.4-171.80115.2E69 H70 G126 L132E69-K134 HydrophobicContact CB-CB 4.47Å; E69-K134 HydrophobicContact CB-CD 4.48Å; H70-K134 WeakPolarHBondContact CB-O 3.07Å; H70-K134 PolarHBondContact N-O 2.81Å; G126-K134 VanDerWaalsContact O-CE 3.24Å; G126-K134 WeakPolarHBondContact O-CE 3.32Å; G126-K134 PolarHBondContact O-NZ 3.36Å; L132-K134 VanDerWaalsContact C-N 3.3Å; L132-K134 PolarHBondContact O-N 2.87Å
135V98.2Very high98.1Very high79 Ų7953.3 Ų53.348%0.47931%0.309SS..Hα-helixtrans-117.2-47.5-178.1-1730000111.9H79 L132 S133H79-V135 PolarHBondContact CE1-O 3.33Å; L132-V135 PolarHBondContact O-N 3.01Å; L132-V135 VanDerWaalsContact O-N 3.11Å; S133-V135 PolarHBondContact O-N 3.4Å
136T98Very high98.1Very high43 Ų4352.1 Ų52.126%0.26430%0.304SS..Hα-helixtrans-133.76.2-17263.90000113.2L132 N138 A139L132-T136 PolarHBondContact O-N 3.43Å; L132-T136 PolarHBondContact O-OG1 2.94Å; T136-N138 PolarHBondContact O-N 3.37Å; T136-N138 VanDerWaalsContact O-N 3.08Å; T136-N138 PolarHBondContact OG1-N 2.94Å; T136-A139 PolarHBondContact O-N 3.32Å
137G98.6Very high98.1Very high0 Ų054.8 Ų54.80%032%0.319CS..THydrogen-bonded Turntrans64.212.9-171.600000113.4H70 D123 D124 L132 S133 A139H70-G137 VanDerWaalsContact CD2-CA 3.49Å; H70-G137 WeakPolarHBondContact CD2-CA 3.37Å; H70-G137 PolarHBondContact CD2-N 3.38Å; H70-G137 VanDerWaalsContact CD2-N 3.3Å; H70-G137 VanDerWaalsContact NE2-CA 3.31Å; H70-G137 WeakPolarHBondContact NE2-CA 3.39Å; H70-G137 PolarHBondContact NE2-N 3.41Å; D123-G137 WeakPolarHBondContact CA-O 3.45Å; D123-G137 WeakPolarHBondContact OD1-CA 3.49Å; D124-G137 PolarHBondContact N-O 2.55Å; L132-G137 PolarHBondContact O-N 3.36Å; S133-G137 WeakPolarHBondContact O-CA 3.25Å; S133-G137 PolarHBondContact O-N 3.35Å; G137-A139 PolarHBondContact O-N 3.13Å; G137-A139 VanDerWaalsContact O-N 3.14Å
138N98.1Very high98.2Very high66 Ų6648.6 Ų48.635%0.35330%0.295SS..THydrogen-bonded Turntrans54.328.4-173.3-161.738.7000114.5D124 L132 T136 G140D124-N138 WeakPolarHBondContact OD2-CB 3.3Å; L132-N138 HydrophobicContact CB-CB 4.44Å; L132-N138 PolarHBondContact O-N 3.28Å; T136-N138 PolarHBondContact O-N 3.37Å; T136-N138 VanDerWaalsContact O-N 3.08Å; T136-N138 PolarHBondContact OG1-N 2.94Å; N138-G140 PolarHBondContact O-N 3.11Å; N138-G140 VanDerWaalsContact O-N 3.08Å
139A98.4Very high98.2Very high0 Ų047.8 Ų47.80%029%0.287CS..  trans-71.5-3.4-17300000115.1H119 N121 D123 T136 G137H119-A139 HydrophobicContact CB-CB 3.63Å; H119-A139 WeakPolarHBondContact CB-O 2.99Å; N121-A139 WeakPolarHBondContact CA-O 3.36Å; N121-A139 WeakPolarHBondContact CB-O 3.5Å; N121-A139 PolarHBondContact N-O 3.24Å; D123-A139 HydrophobicContact CB-CB 4.2Å; T136-A139 PolarHBondContact O-N 3.32Å; G137-A139 PolarHBondContact O-N 3.13Å; G137-A139 VanDerWaalsContact O-N 3.14Å
140G98Very high98.3Very high40 Ų4050.3 Ų50.341%0.41228%0.281SS..  trans73.7-149.1176.300000114.7H119 N138H119-G140 PolarHBondContact ND1-O 3.38Å; N138-G140 PolarHBondContact O-N 3.11Å; N138-G140 VanDerWaalsContact O-N 3.08Å
141G97.9Very high98.3Very high32 Ų3247.3 Ų47.333%0.3327%0.273SS..SBendtrans-62.1168.2-17400000114.4H119 E120H119-G141 CarbonylContact C-O 3.58Å; H119-G141 WeakPolarHBondContact CA-O 3.3Å; H119-G141 WeakPolarHBondContact CB-O 3.48Å; H119-G141 PolarHBondContact ND1-O 3.17Å; E120-G141 PolarHBondContact N-O 2.84Å; E120-G141 PolarHBondContact OE2-N 2.87Å
142R98.6Very high98.3Very high85 Ų8543.6 Ų43.632%0.32127%0.271SS..EExtended strand (participates in β ladder)trans-106.7104.9-178.3-56.7-179-173.2-174.9-3.3109.5C56 T57 G60 V117C56-R142 HydrophobicContact CB-CB 3.56Å; C56-R142 HydrophobicContact CB-CG 4.3Å; C56-R142 VanDerWaalsContact O-CD 3.3Å; C56-R142 WeakPolarHBondContact O-CD 3.48Å; C56-R142 PolarHBondContact O-NH1 3.41Å; T57-R142 PolarHBondContact O-NH1 3.35Å; G60-R142 PolarHBondContact O-NH1 3.24Å; G60-R142 VanDerWaalsContact O-NH1 3.12Å; G60-R142 PolarHBondContact O-NH2 2.87Å; V117-R142 HydrophobicContact CG1-CB 3.71Å; V117-R142 HydrophobicContact CG1-CG 3.72Å
143L98.6Very high97.4Very high31 Ų3148.5 Ų48.516%0.16229%0.293CS..EExtended strand (participates in β ladder)trans-77.3-45-171.4-61.4179.3000112.7A11 V13 L37 I118 H119 E120A11-L143 HydrophobicContact CB-CD2 4.17Å; V13-L143 HydrophobicContact CB-CB 4.19Å; V13-L143 HydrophobicContact CG1-CB 4.43Å; V13-L143 HydrophobicContact CG2-CB 4.01Å; V13-L143 HydrophobicContact CG2-CD1 4.03Å; L37-L143 HydrophobicContact CD2-CD1 3.8Å; I118-L143 HydrophobicContact CG2-CB 4.39Å; I118-L143 PolarHBondContact O-N 3.01Å; H119-L143 VanDerWaalsContact O-CD1 3.25Å; H119-L143 WeakPolarHBondContact O-CD1 3.24Å; E120-L143 HydrophobicContact CB-CD2 4.11Å; E120-L143 HydrophobicContact CB-CG 4.37Å; E120-L143 HydrophobicContact CG-CD2 4.35Å
144A98.8Very high97.4Very high0 Ų050.9 Ų50.90%031%0.307CS..EExtended strand (participates in β ladder)trans-149.1151.6178.200000110.6M7 T8 V13 I118M7-A144 HydrophobicContact CB-CB 4.31Å; M7-A144 WeakPolarHBondContact CE-O 3.47Å; T8-A144 CarbonylContact O-C 3.55Å; T8-A144 VanDerWaalsContact O-CA 3.25Å; T8-A144 WeakPolarHBondContact O-CA 3.3Å; T8-A144 WeakPolarHBondContact O-CB 3.36Å; V13-A144 HydrophobicContact CB-CB 4.16Å; V13-A144 HydrophobicContact CG1-CB 3.87Å; I118-A144 HydrophobicContact CG2-CB 3.9Å; I118-A144 PolarHBondContact N-O 3.13Å
145C98.9Very high97.4Very high8 Ų848.7 Ų48.75%0.05430%0.302CS..EExtended strand (participates in β ladder)trans-151.3163.8179.154.70000111.8M7 T8 C56 T115 M116 V117M7-C145 WeakPolarHBondContact CA-O 3.48Å; T8-C145 PolarHBondContact N-O 2.99Å; T8-C145 PolarHBondContact O-N 3.37Å; C56-C145 WeakPolarHBondContact CA-SG 3.4Å; C56-C145 HydrophobicContact CB-CB 3.73Å; C56-C145 WeakPolarHBondContact CB-SG 3.4Å; C56-C145 WeakPolarHBondContact SG-CB 3.21Å; C56-C145 PolarHBondContact SG-N 3.33Å; C56-C145 VanDerWaalsContact SG-N 3.42Å; C56-C145 CovalentContact SG-SG 2.04Å; C56-C145 PolarHBondContact SG-SG 3.13Å; T115-C145 HydrophobicContact CG2-CB 3.64Å; M116-C145 CarbonylContact O-C 3.5Å; M116-C145 WeakPolarHBondContact O-CA 3.16Å; M116-C145 WeakPolarHBondContact O-CB 3.47Å; V117-C145 HydrophobicContact CG2-CB 4.01Å
146G98.8Very high97.3Very high5 Ų547 Ų475%0.05229%0.292CS..EExtended strand (participates in β ladder)trans-164152.117700000112C5 V6 T115 M116C5-G146 PolarHBondContact SG-O 2.85Å; V6-G146 WeakPolarHBondContact O-CA 3.33Å; T115-G146 CarbonylContact C-O 3.27Å; T115-G146 VanDerWaalsContact CA-O 3.24Å; T115-G146 WeakPolarHBondContact CA-O 3.24Å; M116-G146 PolarHBondContact N-O 3.41Å; M116-G146 PolarHBondContact O-N 2.79Å; M116-G146 VanDerWaalsContact O-N 3.12Å
147V98.8Very high97.3Very high61 Ų6147.2 Ų47.237%0.3729%0.293SS..EExtended strand (participates in β ladder)trans-77.4136175.6-176.40000109.6G50 T52 R114 G149G50-V147 WeakPolarHBondContact O-CG2 3.48Å; T52-V147 HydrophobicContact CG2-CG2 4.14Å; R114-V147 CarbonylContact O-C 3.52Å; R114-V147 WeakPolarHBondContact O-CA 3.4Å; V147-G149 PolarHBondContact O-N 3.38Å
148I98.9Very high97.2Very high1 Ų150.2 Ų50.21%0.00531%0.312CS..EExtended strand (participates in β ladder)trans-81.6111.1178.1-57.6158000108.8A3 C5 F19 V46 I111 I112 G113 R114 M116A3-I148 HydrophobicContact CB-CG2 3.97Å; C5-I148 HydrophobicContact CB-CB 4.48Å; C5-I148 HydrophobicContact CB-CG1 3.93Å; F19-I148 HydrophobicContact CD2-CG2 4.27Å; F19-I148 HydrophobicContact CE2-CG1 4.29Å; F19-I148 HydrophobicContact CE2-CG2 4.04Å; F19-I148 HydrophobicContact CZ-CD1 4.47Å; F19-I148 HydrophobicContact CZ-CG1 4.48Å; V46-I148 HydrophobicContact CG1-CD1 4.19Å; I111-I148 HydrophobicContact CB-CD1 3.91Å; I111-I148 HydrophobicContact CD1-CD1 4.08Å; I111-I148 HydrophobicContact CG1-CD1 4.05Å; I111-I148 HydrophobicContact CG1-CG2 4.3Å; I111-I148 WeakPolarHBondContact O-CB 3.26Å; I111-I148 VanDerWaalsContact O-CD1 3.29Å; I111-I148 WeakPolarHBondContact O-CD1 3.14Å; I112-I148 HydrophobicContact CD1-CG2 4.23Å; G113-I148 PolarHBondContact N-O 3.42Å; R114-I148 HydrophobicContact CB-CD1 4.32Å; R114-I148 PolarHBondContact O-N 3.13Å; M116-I148 HydrophobicContact CG-CD1 3.84Å; M116-I148 HydrophobicContact CG-CG1 3.82Å; M116-I148 HydrophobicContact SD-CD1 3.88Å
149G98.7Very high97.1Very high31 Ų3149.1 Ų49.132%0.3231%0.309SS..EExtended strand (participates in β ladder)trans-103.3154.6178.500000112.6A3 V4 V147A3-G149 CarbonylContact C-O 3.51Å; A3-G149 WeakPolarHBondContact CA-O 3.04Å; A3-G149 VanDerWaalsContact CB-O 3.3Å; A3-G149 WeakPolarHBondContact CB-O 3.41Å; V4-G149 PolarHBondContact N-O 2.9Å; V4-G149 PolarHBondContact O-N 2.78Å; V147-G149 PolarHBondContact O-N 3.38Å
150L98.5Very high97.1Very high136 Ų13652.6 Ų52.671%0.71233%0.331SS*.EExtended strand (participates in β ladder)trans-62.3142.6168.6-66.6170.3000110.2I112I112-L150 HydrophobicContact CD1-CD2 3.76Å; I112-L150 HydrophobicContact CD1-CG 4.48Å; I112-L150 HydrophobicContact CG1-CD2 4.02Å; I112-L150 HydrophobicContact CG2-CD2 4.17Å; I112-L150 HydrophobicContact CG2-CG 4.07Å
151A98.2Very high97Very high35 Ų3553.6 Ų53.629%0.28933%0.325SS..EExtended strand (participates in β ladder)trans-118.8152.7174.900000110.6K2 V4K2-A151 HydrophobicContact CB-CB 3.92Å; K2-A151 PolarHBondContact O-N 3.48Å; V4-A151 HydrophobicContact CB-CB 4.3Å; V4-A151 HydrophobicContact CG1-CB 4.12Å
152A95.8Very high96.9Very high94 Ų9455.4 Ų55.478%0.77732%0.324SS*.  trans-60.5141.7171.200000110.4K2K2-A152 WeakPolarHBondContact CD-O 3.46Å
153E80.2Confident96.8Very high178 Ų17852.7 Ų52.783%0.83233%0.325SS*.  trans-71.20176.9-59.2-158.3147.400113.1M1 K2M1-E153 WeakPolarHBondContact CA-OE1 3.47Å; M1-E153 PolarHBondContact N-OE1 3.18Å; K2-E153 WeakPolarHBondContact CE-OXT 3.3Å; K2-E153 PolarHBondContact NZ-OXT 3.28Å

Retrieved 153 of 153 residues in 168.3 ms (Link to these results)

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