A0A077Z3T4_TRITR Loading...

Secretin receptor

AlphaFold DB , UniProt , Accession A0A077Z3T4, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 314 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
1M42.3Very low60Low88 Ų8884.5 Ų84.543%0.43346%0.458SS..  0135.70-168-176.3-158.800108.1V3 P7 Q8 P18 Y21 C34M1-V3 HydrophobicContact CG-CG2 4.27Å; M1-V3 HydrophobicContact SD-CG2 4.1Å; M1-P7 WeakPolarHBondContact O-CA 2.99Å; M1-Q8 HydrophobicContact CB-CB 4.43Å; M1-Q8 PolarHBondContact O-N 3.1Å; M1-P18 HydrophobicContact SD-CG 3.96Å; M1-Y21 HydrophobicContact CB-CE1 4.23Å; M1-Y21 VanDerWaalsContact N-CE1 3.31Å; M1-C34 PolarHBondContact N-O 3.27Å
2L49.8Very low61.1Low119 Ų11984.2 Ų84.262%0.62346%0.463SS*.EExtended strand (participates in β ladder)trans-96.8113.2168.9-75.6132.1000107.6G5 V6 P7L2-G5 WeakPolarHBondContact CD2-O 3.42Å; L2-V6 CarbonylContact C-O 3.53Å; L2-V6 VanDerWaalsContact CA-O 3.29Å; L2-V6 WeakPolarHBondContact CA-O 3.48Å; L2-P7 HydrophobicContact CD2-CG 4.23Å
3V49.5Very low61.6Low67 Ų6784.6 Ų84.641%0.40650%0.499SS..EExtended strand (participates in β ladder)trans-97.3117.8172-172.90000105.6M1 G5 V6 Q8M1-V3 HydrophobicContact CG-CG2 4.27Å; M1-V3 HydrophobicContact SD-CG2 4.1Å; V3-G5 PolarHBondContact O-N 2.96Å; V3-V6 PolarHBondContact N-O 3.25Å; V3-V6 PolarHBondContact O-N 3.49Å; V3-Q8 HydrophobicContact CG2-CB 4.34Å
4H41.8Very low62.1Low188 Ų18882.6 Ų82.687%0.8749%0.488SS*.THydrogen-bonded Turntrans54.631.2-173.5-59-73.5000115.4V6H4-V6 VanDerWaalsContact C-N 3.31Å; H4-V6 PolarHBondContact O-N 3.45Å
5G48.2Very low62.3Low59 Ų5985.6 Ų85.661%0.60852%0.515SS*.THydrogen-bonded Turntrans80.77.3-178.700000114.7L2 V3L2-G5 WeakPolarHBondContact CD2-O 3.42Å; V3-G5 PolarHBondContact O-N 2.96Å
6V54.6Low63Low82 Ų8284.2 Ų84.250%0.49751%0.507SS..EExtended strand (participates in β ladder)trans-111.9131174-173.40000109.8L2 V3 H4 Q8L2-V6 CarbonylContact C-O 3.53Å; L2-V6 VanDerWaalsContact CA-O 3.29Å; L2-V6 WeakPolarHBondContact CA-O 3.48Å; V3-V6 PolarHBondContact N-O 3.25Å; V3-V6 PolarHBondContact O-N 3.49Å; H4-V6 VanDerWaalsContact C-N 3.31Å; H4-V6 PolarHBondContact O-N 3.45Å; V6-Q8 PolarHBondContact O-N 3.44Å
7P62.9Low63.3Low27 Ų2780.9 Ų80.918%0.17549%0.488CS..EExtended strand (participates in β ladder)trans-58.8128.9175-20.631.6000110.5M1 L2 E9 Q33M1-P7 WeakPolarHBondContact O-CA 2.99Å; L2-P7 HydrophobicContact CD2-CG 4.23Å; P7-E9 PolarHBondContact O-N 3.44Å; P7-Q33 HydrophobicContact CB-CB 4.3Å
8Q70.7Confident63.5Low54 Ų5479 Ų7925%0.25248%0.478SS..PPolyproline II helixtrans-64.7120.4174.8-170.6-171.7-23.800109.4M1 V3 V6 T16 Q33 C34M1-Q8 HydrophobicContact CB-CB 4.43Å; M1-Q8 PolarHBondContact O-N 3.1Å; V3-Q8 HydrophobicContact CG2-CB 4.34Å; V6-Q8 PolarHBondContact O-N 3.44Å; Q8-T16 PolarHBondContact NE2-O 3.25Å; Q8-Q33 CarbonylContact O-C 3.6Å; Q8-Q33 VanDerWaalsContact O-CA 3.28Å; Q8-Q33 WeakPolarHBondContact O-CA 3.44Å; Q8-C34 PolarHBondContact O-N 2.86Å
9E78.7Confident63.3Low108 Ų10880.5 Ų80.551%0.50550%0.499SS..BIsolated β-bridgetrans-73.3151174.4-62.4-179.8-179.100110.1P7 R31 Y32P7-E9 PolarHBondContact O-N 3.44Å; E9-R31 WeakPolarHBondContact OE1-CD 3.33Å; E9-R31 IonicContact OE1-CZ 3Å; E9-R31 IonicContact OE1-NE 2.7Å; E9-R31 IonicContact OE1-NH1 3.73Å; E9-R31 PolarHBondContact OE1-NH1 3.28Å; E9-Y32 VanDerWaalsContact CA-O 3.26Å; E9-Y32 WeakPolarHBondContact CA-O 3.42Å
10C81.2Confident63Low11 Ų1179.3 Ų79.37%0.07450%0.504CS..  trans-140.6159.5179.257.80000110.4C23 Y32 Q33 C34C10-C23 HydrophobicContact CB-CB 3.88Å; C10-C23 WeakPolarHBondContact CB-SG 3Å; C10-C23 WeakPolarHBondContact SG-CA 3.2Å; C10-C23 WeakPolarHBondContact SG-CB 3.13Å; C10-C23 CovalentContact SG-SG 2.03Å; C10-C23 PolarHBondContact SG-SG 2.87Å; C10-Y32 PolarHBondContact N-O 3.34Å; C10-Y32 VanDerWaalsContact N-O 3.15Å; C10-Y32 WeakPolarHBondContact O-CB 3.16Å; C10-Q33 VanDerWaalsContact SG-CA 3.6Å; C10-Q33 PolarHBondContact SG-N 3.34Å; C10-Q33 VanDerWaalsContact SG-N 3.42Å; C10-Q33 PolarHBondContact SG-O 2.93Å; C10-C34 VanDerWaalsContact CB-SG 3.58Å
11E80.2Confident63.2Low127 Ų12779.7 Ų79.759%0.59350%0.496SS*.  trans-105.4131.9172.4-73171.8155.700110.1G13 T14E11-G13 PolarHBondContact O-N 2.84Å; E11-G13 VanDerWaalsContact O-N 3.12Å; E11-T14 HydrophobicContact CB-CG2 3.92Å; E11-T14 WeakPolarHBondContact CB-OG1 3.37Å; E11-T14 PolarHBondContact O-N 2.95Å; E11-T14 VanDerWaalsContact O-N 3.09Å; E11-T14 PolarHBondContact O-OG1 2.63Å
12P73.8Confident64.6Low80 Ų8078.6 Ų78.652%0.51950%0.495SS..THydrogen-bonded Turntrans-59.3119176.624.5-31.5000109.8Y32P12-Y32 HydrophobicContact CB-CD1 4.44Å; P12-Y32 HydrophobicContact CB-CE1 4.09Å; P12-Y32 HydrophobicContact CG-CD1 4.39Å; P12-Y32 HydrophobicContact CG-CD2 4.28Å; P12-Y32 HydrophobicContact CG-CE1 4.05Å; P12-Y32 HydrophobicContact CG-CE2 3.95Å; P12-Y32 HydrophobicContact CG-CG 4.5Å
13G67.3Low65.9Low90 Ų9074.6 Ų74.693%0.92848%0.476SS*.THydrogen-bonded Turntrans101.6-8.7179.900000115.1E11E11-G13 PolarHBondContact O-N 2.84Å; E11-G13 VanDerWaalsContact O-N 3.12Å
14T68.9Low67.3Low57 Ų5776 Ų7635%0.3548%0.478SS..SBendtrans-98.5141.8172.366.60000111.3E11 T16E11-T14 HydrophobicContact CB-CG2 3.92Å; E11-T14 WeakPolarHBondContact CB-OG1 3.37Å; E11-T14 PolarHBondContact O-N 2.95Å; E11-T14 VanDerWaalsContact O-N 3.09Å; E11-T14 PolarHBondContact O-OG1 2.63Å; T14-T16 PolarHBondContact O-N 2.95Å; T14-T16 WeakPolarHBondContact OG1-CG2 3.04Å; T14-T16 PolarHBondContact OG1-OG1 2.75Å
15S65.5Low69.1Low127 Ų12773.1 Ų73.189%0.88846%0.461SS*.  trans-78.451.6172.163.70000111.6
16T72Confident70.2Confident63 Ų6371.4 Ų71.439%0.38744%0.438SS..  trans-84.5-15.6178.940.10000112.7Q8 T14Q8-T16 PolarHBondContact NE2-O 3.25Å; T14-T16 PolarHBondContact O-N 2.95Å; T14-T16 WeakPolarHBondContact OG1-CG2 3.04Å; T14-T16 PolarHBondContact OG1-OG1 2.75Å
17C68.1Low71.1Confident28 Ų2872.5 Ų72.519%0.18945%0.449CS..SBendtrans-85.7134.5177.4-64.40000112.5C34C17-C34 WeakPolarHBondContact CA-SG 3.09Å; C17-C34 HydrophobicContact CB-CB 3.92Å; C17-C34 WeakPolarHBondContact CB-SG 3.17Å; C17-C34 VanDerWaalsContact SG-CA 3.5Å; C17-C34 WeakPolarHBondContact SG-CB 3.24Å; C17-C34 CovalentContact SG-SG 2.05Å; C17-C34 PolarHBondContact SG-SG 3.07Å
18P67.6Low71.3Confident47 Ų4779.8 Ų79.831%0.30548%0.481SS..PPolyproline II helixtrans-63.1159.8174.515.4-19.1000112.1M1 G20 Y21M1-P18 HydrophobicContact SD-CG 3.96Å; P18-G20 PolarHBondContact O-N 3.32Å; P18-Y21 HydrophobicContact CB-CD2 4.42Å; P18-Y21 HydrophobicContact CG-CD2 3.94Å; P18-Y21 HydrophobicContact CG-CE2 4.47Å; P18-Y21 HydrophobicContact CG-CG 4.39Å; P18-Y21 WeakPolarHBondContact O-CB 3.31Å; P18-Y21 PolarHBondContact O-N 3.48Å
19A58.9Low71.1Confident107 Ų10783.6 Ų83.688%0.88449%0.493SS*.THydrogen-bonded Turntrans-52128.617900000111.6
20G57.6Low71.1Confident57 Ų5781 Ų8159%0.58849%0.494SS*.THydrogen-bonded Turntrans91.9-1.1-175.900000115.3P18P18-G20 PolarHBondContact O-N 3.32Å
21Y67.7Low71.1Confident87 Ų8784.9 Ų84.934%0.34151%0.508SS..EExtended strand (participates in β ladder)trans-113.5140.8174.7-67.3-101.2000111M1 P18 C34 C35 G36M1-Y21 HydrophobicContact CB-CE1 4.23Å; M1-Y21 VanDerWaalsContact N-CE1 3.31Å; P18-Y21 HydrophobicContact CB-CD2 4.42Å; P18-Y21 HydrophobicContact CG-CD2 3.94Å; P18-Y21 HydrophobicContact CG-CE2 4.47Å; P18-Y21 HydrophobicContact CG-CG 4.39Å; P18-Y21 WeakPolarHBondContact O-CB 3.31Å; P18-Y21 PolarHBondContact O-N 3.48Å; Y21-C34 HydrophobicContact CD1-CB 4.41Å; Y21-C35 CarbonylContact C-O 3.59Å; Y21-C35 WeakPolarHBondContact CA-O 3.5Å; Y21-G36 VanDerWaalsContact CD1-CA 3.48Å
22T72Confident71.2Confident66 Ų6683.5 Ų83.541%0.40550%0.498SS..EExtended strand (participates in β ladder)trans-114.2137.5174.8-70.90000109.1Q24 C35T22-Q24 HydrophobicContact CG2-CG 4.15Å; T22-Q24 PolarHBondContact O-N 3.4Å; T22-C35 PolarHBondContact N-O 3.31Å; T22-C35 PolarHBondContact O-N 3.46Å; T22-C35 VanDerWaalsContact O-O 3.09Å
23C76.8Confident71.5Confident35 Ų3581.1 Ų81.124%0.23648%0.48CS..EExtended strand (participates in β ladder)trans-69.7114.8174.4-1700000109.5C10C10-C23 HydrophobicContact CB-CB 3.88Å; C10-C23 WeakPolarHBondContact CB-SG 3Å; C10-C23 WeakPolarHBondContact SG-CA 3.2Å; C10-C23 WeakPolarHBondContact SG-CB 3.13Å; C10-C23 CovalentContact SG-SG 2.03Å; C10-C23 PolarHBondContact SG-SG 2.87Å
24Q78.7Confident71.8Confident96 Ų9677.1 Ų77.145%0.44944%0.437SS..EExtended strand (participates in β ladder)trans-125.1145.4179.7-71.3-174.2-23.300110.9T22 Q33 C35T22-Q24 HydrophobicContact CG2-CG 4.15Å; T22-Q24 PolarHBondContact O-N 3.4Å; Q24-Q33 PolarHBondContact N-O 3.11Å; Q24-Q33 PolarHBondContact O-N 2.82Å; Q24-C35 HydrophobicContact CB-CB 3.9Å; Q24-C35 HydrophobicContact CG-CB 3.93Å; Q24-C35 PolarHBondContact OE1-SG 3.26Å
25Y79.1Confident71.8Confident128 Ų12875.6 Ų75.650%0.50243%0.429SS..EExtended strand (participates in β ladder)trans-77.4126.2175.8-172.6-104.9000110.6Y32Y25-Y32 HydrophobicContact CD2-CD1 4.16Å; Y25-Y32 AromaticContact CD2-CD2 3.93Å; Y25-Y32 HydrophobicContact CD2-CD2 3.93Å; Y25-Y32 AromaticContact CD2-CE1 3.98Å; Y25-Y32 HydrophobicContact CD2-CE1 3.98Å; Y25-Y32 AromaticContact CD2-CE2 3.72Å; Y25-Y32 HydrophobicContact CD2-CE2 3.72Å; Y25-Y32 HydrophobicContact CD2-CG 4.13Å; Y25-Y32 AromaticContact CD2-CZ 3.74Å; Y25-Y32 HydrophobicContact CE2-CE2 4.25Å; Y25-Y32 HydrophobicContact CG-CE1 4.33Å
26N71Confident71.7Confident23 Ų2371 Ų7112%0.12340%0.401CS..EExtended strand (participates in β ladder)trans-97.3103.5173.6-175.3-19.4000109.8E28 R29 G30 R31 Q33N26-E28 VanDerWaalsContact C-N 3.27Å; N26-E28 PolarHBondContact O-N 3.04Å; N26-E28 WeakPolarHBondContact OD1-CB 3.32Å; N26-E28 PolarHBondContact OD1-N 2.97Å; N26-R29 HydrophobicContact CB-CB 4.4Å; N26-R29 PolarHBondContact O-N 2.89Å; N26-R29 PolarHBondContact OD1-N 3.38Å; N26-G30 PolarHBondContact O-N 3.06Å; N26-R31 WeakPolarHBondContact CB-O 3.15Å; N26-R31 PolarHBondContact N-O 2.98Å; N26-R31 PolarHBondContact O-N 3.44Å; N26-Q33 HydrophobicContact CB-CG 4.11Å; N26-Q33 PolarHBondContact ND2-NE2 2.79Å; N26-Q33 VanDerWaalsContact ND2-NE2 3.13Å; N26-Q33 PolarHBondContact ND2-OE1 3.42Å
27S74.8Confident71Confident105 Ų10573 Ų7373%0.73441%0.408SS*.THydrogen-bonded Turntrans-68.3-19.2179.424.90000114.2
28E66.5Low70Confident180 Ų18077.2 Ų77.284%0.84144%0.439SS*.THydrogen-bonded Turntrans-80.1-24.7174-61.2-176.6164.500112.5N26N26-E28 VanDerWaalsContact C-N 3.27Å; N26-E28 PolarHBondContact O-N 3.04Å; N26-E28 WeakPolarHBondContact OD1-CB 3.32Å; N26-E28 PolarHBondContact OD1-N 2.97Å
29R67.6Low69Low134 Ų13478.2 Ų78.251%0.50646%0.458SS..THydrogen-bonded Turntrans-117.10.1-174.9-67.6-168.7173.4-166.8-2.2114.6N26 R31N26-R29 HydrophobicContact CB-CB 4.4Å; N26-R29 PolarHBondContact O-N 2.89Å; N26-R29 PolarHBondContact OD1-N 3.38Å; R29-R31 HydrophobicContact CB-CG 4.2Å; R29-R31 PolarHBondContact O-N 2.85Å; R29-R31 PolarHBondContact O-NE 3.44Å
30G77.6Confident68.1Low52 Ų5278.2 Ų78.254%0.53645%0.446SS..THydrogen-bonded Turntrans62.223.7177.300000114.9N26N26-G30 PolarHBondContact O-N 3.06Å
31R82.2Confident67.5Low94 Ų9477.3 Ų77.336%0.35544%0.437SS..EExtended strand (participates in β ladder)trans-141.2153.3-173.274.5-174.591.4-172.86112.7E9 N26 R29E9-R31 WeakPolarHBondContact OE1-CD 3.33Å; E9-R31 IonicContact OE1-CZ 3Å; E9-R31 IonicContact OE1-NE 2.7Å; E9-R31 IonicContact OE1-NH1 3.73Å; E9-R31 PolarHBondContact OE1-NH1 3.28Å; N26-R31 WeakPolarHBondContact CB-O 3.15Å; N26-R31 PolarHBondContact N-O 2.98Å; N26-R31 PolarHBondContact O-N 3.44Å; R29-R31 HydrophobicContact CB-CG 4.2Å; R29-R31 PolarHBondContact O-N 2.85Å; R29-R31 PolarHBondContact O-NE 3.44Å
32Y81.2Confident66.5Low98 Ų9877.3 Ų77.338%0.38445%0.447SS..EExtended strand (participates in β ladder)trans-80.4135170.6-74.1-85.9000110.1E9 C10 P12 Y25E9-Y32 VanDerWaalsContact CA-O 3.26Å; E9-Y32 WeakPolarHBondContact CA-O 3.42Å; C10-Y32 PolarHBondContact N-O 3.34Å; C10-Y32 VanDerWaalsContact N-O 3.15Å; C10-Y32 WeakPolarHBondContact O-CB 3.16Å; P12-Y32 HydrophobicContact CB-CD1 4.44Å; P12-Y32 HydrophobicContact CB-CE1 4.09Å; P12-Y32 HydrophobicContact CG-CD1 4.39Å; P12-Y32 HydrophobicContact CG-CD2 4.28Å; P12-Y32 HydrophobicContact CG-CE1 4.05Å; P12-Y32 HydrophobicContact CG-CE2 3.95Å; P12-Y32 HydrophobicContact CG-CG 4.5Å; Y25-Y32 HydrophobicContact CD2-CD1 4.16Å; Y25-Y32 AromaticContact CD2-CD2 3.93Å; Y25-Y32 HydrophobicContact CD2-CD2 3.93Å; Y25-Y32 AromaticContact CD2-CE1 3.98Å; Y25-Y32 HydrophobicContact CD2-CE1 3.98Å; Y25-Y32 AromaticContact CD2-CE2 3.72Å; Y25-Y32 HydrophobicContact CD2-CE2 3.72Å; Y25-Y32 HydrophobicContact CD2-CG 4.13Å; Y25-Y32 AromaticContact CD2-CZ 3.74Å; Y25-Y32 HydrophobicContact CE2-CE2 4.25Å; Y25-Y32 HydrophobicContact CG-CE1 4.33Å
33Q79.7Confident65.5Low30 Ų3079.4 Ų79.414%0.1446%0.464CS..EExtended strand (participates in β ladder)trans-140.8150.3-179.362.1-179.918.500111P7 Q8 C10 Q24 N26 C35P7-Q33 HydrophobicContact CB-CB 4.3Å; Q8-Q33 CarbonylContact O-C 3.6Å; Q8-Q33 VanDerWaalsContact O-CA 3.28Å; Q8-Q33 WeakPolarHBondContact O-CA 3.44Å; C10-Q33 VanDerWaalsContact SG-CA 3.6Å; C10-Q33 PolarHBondContact SG-N 3.34Å; C10-Q33 VanDerWaalsContact SG-N 3.42Å; C10-Q33 PolarHBondContact SG-O 2.93Å; Q24-Q33 PolarHBondContact N-O 3.11Å; Q24-Q33 PolarHBondContact O-N 2.82Å; N26-Q33 HydrophobicContact CB-CG 4.11Å; N26-Q33 PolarHBondContact ND2-NE2 2.79Å; N26-Q33 VanDerWaalsContact ND2-NE2 3.13Å; N26-Q33 PolarHBondContact ND2-OE1 3.42Å; Q33-C35 PolarHBondContact O-N 2.91Å
34C74.4Confident64.6Low6 Ų683.2 Ų83.24%0.04148%0.483CS..EExtended strand (participates in β ladder)trans-72.8102175.8-67.30000110.5M1 Q8 C10 C17 Y21M1-C34 PolarHBondContact N-O 3.27Å; Q8-C34 PolarHBondContact O-N 2.86Å; C10-C34 VanDerWaalsContact CB-SG 3.58Å; C17-C34 WeakPolarHBondContact CA-SG 3.09Å; C17-C34 HydrophobicContact CB-CB 3.92Å; C17-C34 WeakPolarHBondContact CB-SG 3.17Å; C17-C34 VanDerWaalsContact SG-CA 3.5Å; C17-C34 WeakPolarHBondContact SG-CB 3.24Å; C17-C34 CovalentContact SG-SG 2.05Å; C17-C34 PolarHBondContact SG-SG 3.07Å; Y21-C34 HydrophobicContact CD1-CB 4.41Å
35C68Low64.1Low25 Ų2579.2 Ų79.217%0.16947%0.465CS..EExtended strand (participates in β ladder)trans-94.2124.2176.1-73.30000110.1Y21 T22 Q24 Q33 L37Y21-C35 CarbonylContact C-O 3.59Å; Y21-C35 WeakPolarHBondContact CA-O 3.5Å; T22-C35 PolarHBondContact N-O 3.31Å; T22-C35 PolarHBondContact O-N 3.46Å; T22-C35 VanDerWaalsContact O-O 3.09Å; Q24-C35 HydrophobicContact CB-CB 3.9Å; Q24-C35 HydrophobicContact CG-CB 3.93Å; Q24-C35 PolarHBondContact OE1-SG 3.26Å; Q33-C35 PolarHBondContact O-N 2.91Å; C35-L37 PolarHBondContact O-N 3.48Å
36G63.9Low63.5Low29 Ų2974.4 Ų74.430%0.29945%0.449SS..EExtended strand (participates in β ladder)trans-70.9130.3170.500000108.2Y21 S38Y21-G36 VanDerWaalsContact CD1-CA 3.48Å; G36-S38 PolarHBondContact O-N 2.97Å
37L57.5Low63.4Low105 Ų10576.3 Ų76.355%0.5546%0.463SS..  trans-57.4112.4164.4-80.3159.1000106.4C35 G39 V40C35-L37 PolarHBondContact O-N 3.48Å; L37-G39 PolarHBondContact O-N 2.8Å; L37-V40 HydrophobicContact CB-CG2 4.48Å
38S47.8Very low62.6Low118 Ų11875.6 Ų75.683%0.82546%0.463SS*.THydrogen-bonded Turntrans-68.237-177.9-49.60000113.5G36G36-S38 PolarHBondContact O-N 2.97Å
39G45.7Very low62.3Low68 Ų6874.5 Ų74.570%0.70146%0.463SS*.THydrogen-bonded Turntrans-159.67.3-172.100000116.6L37L37-G39 PolarHBondContact O-N 2.8Å
40V41.5Very low62.2Low107 Ų10770.5 Ų70.565%0.64845%0.452SS*.  trans-132.162.9178.1-157.60000111.4L37L37-V40 HydrophobicContact CB-CG2 4.48Å
41G43.7Very low61.8Low37 Ų3772 Ų7238%0.38145%0.446SS..SBendtrans-65.7158.2138.800000107.7S43G41-S43 PolarHBondContact O-N 2.79Å
42P48Very low61.3Low88 Ų8868 Ų6857%0.57143%0.433SS*.  trans-51.3125.1-179.1-8.818.4000107.5N44 V45P42-N44 PolarHBondContact O-N 2.88Å; P42-V45 HydrophobicContact CB-CG2 3.82Å; P42-V45 HydrophobicContact CG-CG2 3.65Å; P42-V45 WeakPolarHBondContact O-CG2 3.47Å; P42-V45 PolarHBondContact O-N 3.35Å
43S51Low60.8Low109 Ų10966.1 Ų66.176%0.76243%0.426SS*.THydrogen-bonded Turntrans-59.57.4-165.331.90000115.5G41G41-S43 PolarHBondContact O-N 2.79Å
44N57.3Low60.3Low115 Ų11568.1 Ų68.162%0.61544%0.437SS*.THydrogen-bonded Turntrans-128.67.4-175.3-58.3-31000113.7P42P42-N44 PolarHBondContact O-N 2.88Å
45V68.1Low59.8Low13 Ų1369.6 Ų69.68%0.07945%0.445CS..SBendtrans-83.6-44.9-175.5175.90000112.6P42 A52 A61 Y85P42-V45 HydrophobicContact CB-CG2 3.82Å; P42-V45 HydrophobicContact CG-CG2 3.65Å; P42-V45 WeakPolarHBondContact O-CG2 3.47Å; P42-V45 PolarHBondContact O-N 3.35Å; V45-A52 HydrophobicContact CG1-CB 3.91Å; V45-A61 HydrophobicContact CG1-CB 4.17Å; V45-Y85 HydrophobicContact CG1-CD1 3.73Å; V45-Y85 HydrophobicContact CG1-CD2 3.6Å; V45-Y85 HydrophobicContact CG1-CE1 4.22Å; V45-Y85 HydrophobicContact CG1-CE2 4.09Å; V45-Y85 HydrophobicContact CG1-CG 3.38Å
46C67Low59.3Low26 Ų2673.5 Ų73.518%0.17647%0.47CS..SBendtrans-122.2148.4179.8-63.50000110.8L50 A52 C87C46-L50 HydrophobicContact CB-CB 3.94Å; C46-A52 WeakPolarHBondContact SG-CA 3.45Å; C46-A52 PolarHBondContact SG-N 2.97Å; C46-C87 WeakPolarHBondContact CA-SG 3.11Å; C46-C87 HydrophobicContact CB-CB 3.77Å; C46-C87 WeakPolarHBondContact CB-SG 3.41Å; C46-C87 VanDerWaalsContact SG-CA 3.55Å; C46-C87 WeakPolarHBondContact SG-CB 3.05Å; C46-C87 CovalentContact SG-SG 2.02Å; C46-C87 PolarHBondContact SG-SG 2.86Å
47P68.7Low59Low64 Ų6477.1 Ų77.142%0.41649%0.49SS..  trans-56.5157173.9-2028.7000112.2N49 L50 I77P47-N49 PolarHBondContact O-N 3.03Å; P47-L50 HydrophobicContact CB-CD1 4.21Å; P47-L50 HydrophobicContact CG-CD1 4Å; P47-L50 WeakPolarHBondContact O-CB 3.31Å; P47-L50 PolarHBondContact O-N 2.74Å; P47-I77 HydrophobicContact CG-CD1 4.29Å; P47-I77 HydrophobicContact CG-CG2 3.87Å
48A57.5Low59.5Low89 Ų8976.2 Ų76.274%0.73649%0.489SS*.THydrogen-bonded Turntrans-50.4132.7174.300000110.8
49N59.5Low60Low157 Ų15773.2 Ų73.284%0.8448%0.477SS*.THydrogen-bonded Turntrans81.110.5-174.5-44.7-57.5000116.8P47P47-N49 PolarHBondContact O-N 3.03Å
50L65.9Low61Low51 Ų5178.7 Ų78.727%0.26748%0.477SS..  trans-123.8146.6174.2-64.2168.6000110.8C46 P47 I77 C87C46-L50 HydrophobicContact CB-CB 3.94Å; P47-L50 HydrophobicContact CB-CD1 4.21Å; P47-L50 HydrophobicContact CG-CD1 4Å; P47-L50 WeakPolarHBondContact O-CB 3.31Å; P47-L50 PolarHBondContact O-N 2.74Å; L50-I77 HydrophobicContact CD1-CD1 3.32Å; L50-C87 HydrophobicContact CB-CB 4.27Å; L50-C87 HydrophobicContact CD1-CB 4.49Å
51I69.9Low62.5Low82 Ų8274.5 Ų74.542%0.42145%0.453SS..EExtended strand (participates in β ladder)trans-113.6135.1-179.1-52.2-169.4000107.8Y74 C87 G88I51-Y74 VanDerWaalsContact O-CE1 3.31Å; I51-Y74 WeakPolarHBondContact O-CE1 3.3Å; I51-C87 WeakPolarHBondContact O-CA 3.43Å; I51-G88 PolarHBondContact N-O 2.83Å; I51-G88 PolarHBondContact O-N 3.42Å
52A72.1Confident64.1Low10 Ų1075 Ų758%0.08345%0.446CS..EExtended strand (participates in β ladder)trans-70.1138.5174.500000110.4V45 C46 I54 A61 C86V45-A52 HydrophobicContact CG1-CB 3.91Å; C46-A52 WeakPolarHBondContact SG-CA 3.45Å; C46-A52 PolarHBondContact SG-N 2.97Å; A52-I54 HydrophobicContact CB-CD1 4.34Å; A52-I54 PolarHBondContact O-N 3.26Å; A52-A61 HydrophobicContact CB-CB 3.93Å; A52-C86 CarbonylContact C-O 3.44Å; A52-C86 WeakPolarHBondContact CA-O 3.26Å
53Y70.8Confident65.8Low59 Ų5975.5 Ų75.523%0.23144%0.441CS..PPolyproline II helixtrans-68.7121.5168-179.5-94.4000108.2A61 M62 P71 Y74 C86Y53-A61 CarbonylContact O-C 3.58Å; Y53-A61 WeakPolarHBondContact O-CA 3.44Å; Y53-M62 HydrophobicContact CD1-CB 3.61Å; Y53-M62 HydrophobicContact CD1-CG 4.28Å; Y53-M62 HydrophobicContact CD1-SD 3.66Å; Y53-M62 HydrophobicContact CE1-CB 4.36Å; Y53-M62 HydrophobicContact CE1-SD 3.79Å; Y53-M62 PolarHBondContact O-N 2.76Å; Y53-P71 HydrophobicContact CD1-CG 3.88Å; Y53-P71 HydrophobicContact CD2-CB 4.04Å; Y53-P71 HydrophobicContact CD2-CG 3.71Å; Y53-P71 HydrophobicContact CE1-CG 3.77Å; Y53-P71 HydrophobicContact CE2-CB 3.88Å; Y53-P71 HydrophobicContact CE2-CG 3.6Å; Y53-P71 HydrophobicContact CG-CG 3.84Å; Y53-Y74 VanDerWaalsContact CA-CE1 3.48Å; Y53-Y74 HydrophobicContact CD2-CD2 4.06Å; Y53-Y74 HydrophobicContact CD2-CE1 4.35Å; Y53-Y74 AromaticContact CD2-CE2 3.75Å; Y53-Y74 HydrophobicContact CD2-CE2 3.75Å; Y53-Y74 AromaticContact CD2-CZ 3.9Å; Y53-Y74 HydrophobicContact CG-CE1 4.47Å; Y53-Y74 VanDerWaalsContact N-CE1 3.32Å; Y53-C86 PolarHBondContact N-O 2.98Å
54I68.4Low67.3Low73 Ų7370.7 Ų70.737%0.37441%0.407SS..BIsolated β-bridgetrans-95.7119.6175.9-53.9-54.3000107.6A52 P56 G59 A61A52-I54 HydrophobicContact CB-CD1 4.34Å; A52-I54 PolarHBondContact O-N 3.26Å; I54-P56 WeakPolarHBondContact O-CD 3.41Å; I54-G59 VanDerWaalsContact CG2-C 3.48Å; I54-G59 WeakPolarHBondContact CG2-O 3.45Å; I54-A61 HydrophobicContact CD1-CB 4.17Å
55D64.3Low68.4Low37 Ų3768.2 Ų68.220%0.19840%0.399CS..PPolyproline II helixtrans-63.3123.1176.6-179.9-69.6000109.6S57 T58 G59 R60D55-S57 PolarHBondContact O-N 3.27Å; D55-S57 WeakPolarHBondContact OD1-CA 3.29Å; D55-S57 WeakPolarHBondContact OD1-CB 3.4Å; D55-S57 PolarHBondContact OD1-N 3.35Å; D55-S57 PolarHBondContact OD1-OG 2.82Å; D55-T58 WeakPolarHBondContact CB-OG1 3.34Å; D55-T58 PolarHBondContact O-N 2.02Å; D55-T58 PolarHBondContact OD1-N 3.18Å; D55-T58 PolarHBondContact OD1-OG1 3.46Å; D55-G59 WeakPolarHBondContact O-CA 3.28Å; D55-G59 PolarHBondContact O-N 2.73Å; D55-R60 PolarHBondContact N-O 2.87Å
56P57Low68.4Low107 Ų10774.4 Ų74.470%0.69544%0.439SS*.THydrogen-bonded Turntrans-64.4-23-175.6-21.131.4000114.3I54I54-P56 WeakPolarHBondContact O-CD 3.41Å
57S57.4Low68.4Low104 Ų10476.8 Ų76.873%0.72747%0.468SS*.THydrogen-bonded Turntrans-88.9-32.3-176.570.20000112.6D55D55-S57 PolarHBondContact O-N 3.27Å; D55-S57 WeakPolarHBondContact OD1-CA 3.29Å; D55-S57 WeakPolarHBondContact OD1-CB 3.4Å; D55-S57 PolarHBondContact OD1-N 3.35Å; D55-S57 PolarHBondContact OD1-OG 2.82Å
58T67.2Low68.6Low86 Ų8677.4 Ų77.453%0.52847%0.467SS..THydrogen-bonded Turntrans-106.4-18.7-177.7660000113.8D55 R60D55-T58 WeakPolarHBondContact CB-OG1 3.34Å; D55-T58 PolarHBondContact O-N 2.02Å; D55-T58 PolarHBondContact OD1-N 3.18Å; D55-T58 PolarHBondContact OD1-OG1 3.46Å; T58-R60 PolarHBondContact O-N 3.29Å; T58-R60 PolarHBondContact OG1-N 2.04Å
59G58.3Low69.6Low55 Ų5579.4 Ų79.457%0.56747%0.47SS*.  trans68.111.5-172.700000114I54 D55I54-G59 VanDerWaalsContact CG2-C 3.48Å; I54-G59 WeakPolarHBondContact CG2-O 3.45Å; D55-G59 WeakPolarHBondContact O-CA 3.28Å; D55-G59 PolarHBondContact O-N 2.73Å
60R67.9Low70.4Confident184 Ų18472.9 Ų72.969%0.69444%0.436SS*.SBendtrans-106154.5-177.8-58.9-17982.9179.14.7111.1D55 T58 M62D55-R60 PolarHBondContact N-O 2.87Å; T58-R60 PolarHBondContact O-N 3.29Å; T58-R60 PolarHBondContact OG1-N 2.04Å; R60-M62 PolarHBondContact O-N 2.91Å
61A71.8Confident70.8Confident19 Ų1972 Ų7216%0.15743%0.434CS..BIsolated β-bridgetrans-60.9126.8171.300000110.2V45 A52 Y53 I54 Q63 Y85V45-A61 HydrophobicContact CG1-CB 4.17Å; A52-A61 HydrophobicContact CB-CB 3.93Å; Y53-A61 CarbonylContact O-C 3.58Å; Y53-A61 WeakPolarHBondContact O-CA 3.44Å; I54-A61 HydrophobicContact CD1-CB 4.17Å; A61-Q63 PolarHBondContact O-N 2.83Å; A61-Y85 HydrophobicContact CB-CD1 3.84Å; A61-Y85 HydrophobicContact CB-CE1 4.1Å
62M78.1Confident70.6Confident46 Ų4673.6 Ų73.623%0.22745%0.447CS..PPolyproline II helixtrans-71.1121.6-178.3-176179.4-158.500110.4Y53 R60 I68 P71 Y85 C86Y53-M62 HydrophobicContact CD1-CB 3.61Å; Y53-M62 HydrophobicContact CD1-CG 4.28Å; Y53-M62 HydrophobicContact CD1-SD 3.66Å; Y53-M62 HydrophobicContact CE1-CB 4.36Å; Y53-M62 HydrophobicContact CE1-SD 3.79Å; Y53-M62 PolarHBondContact O-N 2.76Å; R60-M62 PolarHBondContact O-N 2.91Å; M62-I68 HydrophobicContact CE-CG2 3.87Å; M62-P71 HydrophobicContact SD-CG 3.95Å; M62-Y85 WeakPolarHBondContact O-CA 3.01Å; M62-C86 HydrophobicContact CB-CB 4.48Å; M62-C86 PolarHBondContact O-N 3.27Å
63Q83.6Confident70.2Confident99 Ų9974.7 Ų74.746%0.46346%0.46SS..EExtended strand (participates in β ladder)trans-80.4142.8174.3-63.3176.64400109.4A61 I83 S84 Y85A61-Q63 PolarHBondContact O-N 2.83Å; Q63-I83 HydrophobicContact CB-CG2 4.3Å; Q63-I83 HydrophobicContact CG-CG2 3.7Å; Q63-S84 CarbonylContact C-O 3.57Å; Q63-S84 VanDerWaalsContact CA-O 3.26Å; Q63-S84 WeakPolarHBondContact CA-O 3.36Å; Q63-Y85 HydrophobicContact CG-CD1 3.85Å; Q63-Y85 HydrophobicContact CG-CE1 3.52Å
64C82.9Confident70.2Confident8 Ų873.3 Ų73.35%0.05446%0.455CS..EExtended strand (participates in β ladder)trans-118.6146.5175.657.10000110.6C76 S84 Y85C64-C76 HydrophobicContact CB-CB 3.76Å; C64-C76 WeakPolarHBondContact CB-SG 3.43Å; C64-C76 WeakPolarHBondContact SG-CA 3.36Å; C64-C76 WeakPolarHBondContact SG-CB 3.3Å; C64-C76 CovalentContact SG-SG 2.02Å; C64-C76 PolarHBondContact SG-SG 2.76Å; C64-S84 PolarHBondContact N-O 3Å; C64-S84 WeakPolarHBondContact O-CB 2.99Å; C64-S84 WeakPolarHBondContact SG-CB 3.47Å; C64-Y85 PolarHBondContact SG-N 2.72Å; C64-Y85 VanDerWaalsContact SG-N 3.41Å; C64-Y85 PolarHBondContact SG-O 3.1Å
65S79.6Confident70.7Confident63 Ų6373.5 Ų73.544%0.44146%0.462SS..  trans-151.1167.9-17959.40000108.5G67 I68S65-G67 VanDerWaalsContact C-N 3.33Å; S65-G67 PolarHBondContact O-N 3.26Å; S65-I68 PolarHBondContact O-N 2.51Å
66P68.4Low71.6Confident143 Ų14375 Ų7593%0.92948%0.475SS*.THydrogen-bonded Turntrans-60.693.9174.6-1830.9000110.1
67G67.9Low72.6Confident76 Ų7671.4 Ų71.478%0.78445%0.449SS*.THydrogen-bonded Turntrans134.4-25.2-17300000114.3S65S65-G67 VanDerWaalsContact C-N 3.33Å; S65-G67 PolarHBondContact O-N 3.26Å
68I72.5Confident73.4Confident78 Ų7871 Ų7140%0.444%0.444SS..  trans-102.7107173.9-60.2-177000108.9M62 S65M62-I68 HydrophobicContact CE-CG2 3.87Å; S65-I68 PolarHBondContact O-N 2.51Å
69V77.8Confident73.5Confident130 Ų13067.8 Ų67.879%0.78843%0.425SS*.PPolyproline II helixtrans-82.8128.2178.3-174.10000109.3
70C76.4Confident73.9Confident20 Ų2069.9 Ų69.914%0.13544%0.437CS..PPolyproline II helixtrans-65.4146.3175.9-69.50000112.1Y74 C86C70-Y74 WeakPolarHBondContact CB-O 3.03Å; C70-C86 WeakPolarHBondContact CA-SG 3.1Å; C70-C86 HydrophobicContact CB-CB 3.71Å; C70-C86 WeakPolarHBondContact CB-SG 3.27Å; C70-C86 WeakPolarHBondContact SG-CA 3.37Å; C70-C86 WeakPolarHBondContact SG-CB 3.47Å; C70-C86 CovalentContact SG-SG 2.04Å; C70-C86 PolarHBondContact SG-SG 3.22Å
71P74.7Confident73.8Confident34 Ų3464.9 Ų64.922%0.22143%0.43CS..PPolyproline II helixtrans-55.7153.4173.4-25.335.4000112.1Y53 M62 G73 Y74Y53-P71 HydrophobicContact CD1-CG 3.88Å; Y53-P71 HydrophobicContact CD2-CB 4.04Å; Y53-P71 HydrophobicContact CD2-CG 3.71Å; Y53-P71 HydrophobicContact CE1-CG 3.77Å; Y53-P71 HydrophobicContact CE2-CB 3.88Å; Y53-P71 HydrophobicContact CE2-CG 3.6Å; Y53-P71 HydrophobicContact CG-CG 3.84Å; M62-P71 HydrophobicContact SD-CG 3.95Å; P71-G73 PolarHBondContact O-N 2.78Å; P71-Y74 HydrophobicContact CB-CD2 4.35Å; P71-Y74 WeakPolarHBondContact O-CB 3.01Å; P71-Y74 PolarHBondContact O-N 2.02Å
72T65Low73.7Confident114 Ų11472.8 Ų72.870%0.69947%0.467SS*.THydrogen-bonded Turntrans-53.2128.9179.8-50.90000111.3
73G63.9Low73.3Confident34 Ų3473.6 Ų73.635%0.35147%0.471SS..THydrogen-bonded Turntrans90.9-4.1-175.800000115.2P71 G88 G135P71-G73 PolarHBondContact O-N 2.78Å; G73-G88 VanDerWaalsContact O-CA 3.31Å; G73-G88 WeakPolarHBondContact O-CA 3.33Å; G73-G135 WeakPolarHBondContact CA-O 3.32Å; G73-G135 PolarHBondContact N-O 3.19Å
74Y72Confident73.2Confident30 Ų3070.6 Ų70.612%0.11846%0.461CS..EExtended strand (participates in β ladder)trans-113.7139.7174.1-66.1-101.9000110.4I51 Y53 C70 P71 C86 G91I51-Y74 VanDerWaalsContact O-CE1 3.31Å; I51-Y74 WeakPolarHBondContact O-CE1 3.3Å; Y53-Y74 VanDerWaalsContact CA-CE1 3.48Å; Y53-Y74 HydrophobicContact CD2-CD2 4.06Å; Y53-Y74 HydrophobicContact CD2-CE1 4.35Å; Y53-Y74 AromaticContact CD2-CE2 3.75Å; Y53-Y74 HydrophobicContact CD2-CE2 3.75Å; Y53-Y74 AromaticContact CD2-CZ 3.9Å; Y53-Y74 HydrophobicContact CG-CE1 4.47Å; Y53-Y74 VanDerWaalsContact N-CE1 3.32Å; C70-Y74 WeakPolarHBondContact CB-O 3.03Å; P71-Y74 HydrophobicContact CB-CD2 4.35Å; P71-Y74 WeakPolarHBondContact O-CB 3.01Å; P71-Y74 PolarHBondContact O-N 2.02Å; Y74-C86 WeakPolarHBondContact CD1-O 3.23Å; Y74-G91 PolarHBondContact OH-N 2.03Å
75S77.8Confident73.2Confident77 Ų7771.7 Ų71.754%0.53846%0.464SS..EExtended strand (participates in β ladder)trans-108.6144.5174.3-63.70000109.6I77 C87S75-I77 PolarHBondContact O-N 3.11Å; S75-C87 PolarHBondContact N-O 2.8Å; S75-C87 PolarHBondContact O-N 3.15Å; S75-C87 VanDerWaalsContact O-O 3.11Å
76C82.8Confident73.2Confident67 Ų6768.7 Ų68.745%0.45344%0.443SS..EExtended strand (participates in β ladder)trans-73.5115.3174.2-175.70000109.2C64C64-C76 HydrophobicContact CB-CB 3.76Å; C64-C76 WeakPolarHBondContact CB-SG 3.43Å; C64-C76 WeakPolarHBondContact SG-CA 3.36Å; C64-C76 WeakPolarHBondContact SG-CB 3.3Å; C64-C76 CovalentContact SG-SG 2.02Å; C64-C76 PolarHBondContact SG-SG 2.76Å
77I78.6Confident73.7Confident32 Ų3262 Ų6216%0.16440%0.399CS..EExtended strand (participates in β ladder)trans-121.4129-177.5-57.7-173.7000109.6P47 L50 S75 S79 S84 Y85 C87P47-I77 HydrophobicContact CG-CD1 4.29Å; P47-I77 HydrophobicContact CG-CG2 3.87Å; L50-I77 HydrophobicContact CD1-CD1 3.32Å; S75-I77 PolarHBondContact O-N 3.11Å; I77-S79 PolarHBondContact O-N 3Å; I77-S84 CarbonylContact O-C 3.53Å; I77-S84 WeakPolarHBondContact O-CA 3.05Å; I77-Y85 PolarHBondContact N-O 3.16Å; I77-Y85 PolarHBondContact O-N 2.97Å; I77-C87 HydrophobicContact CB-CB 4.04Å; I77-C87 HydrophobicContact CD1-CB 3.5Å; I77-C87 HydrophobicContact CG1-CB 3.82Å
78P74.7Confident73.8Confident96 Ų9658.4 Ų58.462%0.62336%0.363SS*.EExtended strand (participates in β ladder)trans-67.9129.4173.325.8-30.9000110.6
79S68.3Low73.4Confident18 Ų1859.5 Ų59.513%0.12638%0.377CS..  trans-87.1169.4171.775.10000111.7I77 S81 M82 I83 Y85I77-S79 PolarHBondContact O-N 3Å; S79-S81 PolarHBondContact O-N 3.36Å; S79-S81 VanDerWaalsContact O-N 3.09Å; S79-S81 PolarHBondContact OG-N 2.85Å; S79-M82 PolarHBondContact O-N 3.31Å; S79-I83 VanDerWaalsContact CB-O 3.27Å; S79-I83 WeakPolarHBondContact CB-O 3.32Å; S79-I83 PolarHBondContact N-O 3Å; S79-I83 PolarHBondContact OG-O 2.99Å; S79-Y85 WeakPolarHBondContact OG-CE2 3.41Å
80A67.1Low72.1Confident99 Ų9954.5 Ų54.582%0.81835%0.353SS*.THydrogen-bonded Turntrans-60.1-17.1173.500000113.6
81S65.8Low70.5Confident79 Ų7956.3 Ų56.355%0.55238%0.375SS*.THydrogen-bonded Turntrans-9317.1-177.5-490000114S79 I83S79-S81 PolarHBondContact O-N 3.36Å; S79-S81 VanDerWaalsContact O-N 3.09Å; S79-S81 PolarHBondContact OG-N 2.85Å; S81-I83 PolarHBondContact O-N 3.13Å
82M68.8Low68.9Low186 Ų18658.1 Ų58.192%0.91639%0.392SS*.SBendtrans61.74.5-174.1-66.7-78.6-167.200115.3S79S79-M82 PolarHBondContact O-N 3.31Å
83I71.3Confident67.7Low63 Ų6361.5 Ų61.532%0.32341%0.405SS..  trans-100.7131.9175-59.4169.3000107.8Q63 S79 S81 Y85Q63-I83 HydrophobicContact CB-CG2 4.3Å; Q63-I83 HydrophobicContact CG-CG2 3.7Å; S79-I83 VanDerWaalsContact CB-O 3.27Å; S79-I83 WeakPolarHBondContact CB-O 3.32Å; S79-I83 PolarHBondContact N-O 3Å; S79-I83 PolarHBondContact OG-O 2.99Å; S81-I83 PolarHBondContact O-N 3.13Å; I83-Y85 HydrophobicContact CB-CE2 3.73Å; I83-Y85 HydrophobicContact CG2-CD2 4.18Å; I83-Y85 HydrophobicContact CG2-CE1 4.12Å; I83-Y85 HydrophobicContact CG2-CE2 3.55Å; I83-Y85 WeakPolarHBondContact O-CD2 3.01Å
84S81.8Confident66.6Low35 Ų3562.5 Ų62.525%0.24542%0.415CS..EExtended strand (participates in β ladder)trans-92.2141.4175.6-56.10000110.5Q63 C64 I77Q63-S84 CarbonylContact C-O 3.57Å; Q63-S84 VanDerWaalsContact CA-O 3.26Å; Q63-S84 WeakPolarHBondContact CA-O 3.36Å; C64-S84 PolarHBondContact N-O 3Å; C64-S84 WeakPolarHBondContact O-CB 2.99Å; C64-S84 WeakPolarHBondContact SG-CB 3.47Å; I77-S84 CarbonylContact O-C 3.53Å; I77-S84 WeakPolarHBondContact O-CA 3.05Å
85Y81.4Confident65.5Low32 Ų3263.7 Ų63.713%0.12544%0.437CS..EExtended strand (participates in β ladder)trans-128.3153.1-178.3-64.8-91.5000111.3V45 A61 M62 Q63 C64 I77 S79 I83 C87V45-Y85 HydrophobicContact CG1-CD1 3.73Å; V45-Y85 HydrophobicContact CG1-CD2 3.6Å; V45-Y85 HydrophobicContact CG1-CE1 4.22Å; V45-Y85 HydrophobicContact CG1-CE2 4.09Å; V45-Y85 HydrophobicContact CG1-CG 3.38Å; A61-Y85 HydrophobicContact CB-CD1 3.84Å; A61-Y85 HydrophobicContact CB-CE1 4.1Å; M62-Y85 WeakPolarHBondContact O-CA 3.01Å; Q63-Y85 HydrophobicContact CG-CD1 3.85Å; Q63-Y85 HydrophobicContact CG-CE1 3.52Å; C64-Y85 PolarHBondContact SG-N 2.72Å; C64-Y85 VanDerWaalsContact SG-N 3.41Å; C64-Y85 PolarHBondContact SG-O 3.1Å; I77-Y85 PolarHBondContact N-O 3.16Å; I77-Y85 PolarHBondContact O-N 2.97Å; S79-Y85 WeakPolarHBondContact OG-CE2 3.41Å; I83-Y85 HydrophobicContact CB-CE2 3.73Å; I83-Y85 HydrophobicContact CG2-CD2 4.18Å; I83-Y85 HydrophobicContact CG2-CE1 4.12Å; I83-Y85 HydrophobicContact CG2-CE2 3.55Å; I83-Y85 WeakPolarHBondContact O-CD2 3.01Å; Y85-C87 PolarHBondContact O-N 3.03Å
86C80.2Confident64.4Low0 Ų064.4 Ų64.40%043%0.431CS..EExtended strand (participates in β ladder)trans-75.5105.8172.3-660000109.8A52 Y53 M62 C70 Y74A52-C86 CarbonylContact C-O 3.44Å; A52-C86 WeakPolarHBondContact CA-O 3.26Å; Y53-C86 PolarHBondContact N-O 2.98Å; M62-C86 HydrophobicContact CB-CB 4.48Å; M62-C86 PolarHBondContact O-N 3.27Å; C70-C86 WeakPolarHBondContact CA-SG 3.1Å; C70-C86 HydrophobicContact CB-CB 3.71Å; C70-C86 WeakPolarHBondContact CB-SG 3.27Å; C70-C86 WeakPolarHBondContact SG-CA 3.37Å; C70-C86 WeakPolarHBondContact SG-CB 3.47Å; C70-C86 CovalentContact SG-SG 2.04Å; C70-C86 PolarHBondContact SG-SG 3.22Å; Y74-C86 WeakPolarHBondContact CD1-O 3.23Å
87C78.7Confident63.6Low1 Ų170.9 Ų70.91%0.00745%0.447CS..EExtended strand (participates in β ladder)trans-116.5124.1-176.9-66.10000109.9C46 L50 I51 S75 I77 Y85C46-C87 WeakPolarHBondContact CA-SG 3.11Å; C46-C87 HydrophobicContact CB-CB 3.77Å; C46-C87 WeakPolarHBondContact CB-SG 3.41Å; C46-C87 VanDerWaalsContact SG-CA 3.55Å; C46-C87 WeakPolarHBondContact SG-CB 3.05Å; C46-C87 CovalentContact SG-SG 2.02Å; C46-C87 PolarHBondContact SG-SG 2.86Å; L50-C87 HydrophobicContact CB-CB 4.27Å; L50-C87 HydrophobicContact CD1-CB 4.49Å; I51-C87 WeakPolarHBondContact O-CA 3.43Å; S75-C87 PolarHBondContact N-O 2.8Å; S75-C87 PolarHBondContact O-N 3.15Å; S75-C87 VanDerWaalsContact O-O 3.11Å; I77-C87 HydrophobicContact CB-CB 4.04Å; I77-C87 HydrophobicContact CD1-CB 3.5Å; I77-C87 HydrophobicContact CG1-CB 3.82Å; Y85-C87 PolarHBondContact O-N 3.03Å
88G70.7Confident63.2Low2 Ų269.9 Ų69.92%0.02144%0.442CS..EExtended strand (participates in β ladder)trans-133.3160.5-176.600000110.5I51 G73 G90I51-G88 PolarHBondContact N-O 2.83Å; I51-G88 PolarHBondContact O-N 3.42Å; G73-G88 VanDerWaalsContact O-CA 3.31Å; G73-G88 WeakPolarHBondContact O-CA 3.33Å; G88-G90 PolarHBondContact O-N 3.35Å
89S64.6Low62.9Low100 Ų10068.8 Ų68.870%0.69944%0.435SS*.SBendtrans-70.582.4166.4-59.80000108.2G91S89-G91 PolarHBondContact O-N 3.47Å
90G50.3Low62.7Low26 Ų2671.7 Ų71.727%0.26845%0.445SS..  trans33.173.5166.900000116.6G88 A92G88-G90 PolarHBondContact O-N 3.35Å; G90-A92 PolarHBondContact O-N 3.21Å
91G43Very low62.5Low58 Ų5873.1 Ų73.160%0.59845%0.447SS*.  trans-73.745.3165.700000113.2Y74 S89Y74-G91 PolarHBondContact OH-N 2.03Å; S89-G91 PolarHBondContact O-N 3.47Å
92A40.1Very low62.3Low72 Ų7272.5 Ų72.560%0.59545%0.453SS*.SBendtrans-155102.9173.800000110.8G90G90-A92 PolarHBondContact O-N 3.21Å
93L39.3Very low62.6Low184 Ų18465.4 Ų65.496%0.96342%0.417SS*.SBendtrans70.439.1162.3-58.1166.5000118.3
94G40.7Very low62.8Low55 Ų5567.5 Ų67.557%0.56743%0.426SS*.SBendtrans-140.537.2-179.400000116.4
95G48.8Very low62.8Low55 Ų5566.5 Ų66.557%0.56742%0.418SS*.  trans72.711917600000113.1R97G95-R97 WeakPolarHBondContact O-CG 3.34Å; G95-R97 PolarHBondContact O-N 3.34Å
96Q56.6Low62.7Low92 Ų9267.4 Ų67.443%0.4342%0.422SS..  trans-56.4105.6164.9-83.8158.3-6600107.4P105 P114 L139Q96-P105 HydrophobicContact CB-CG 4.39Å; Q96-P105 WeakPolarHBondContact O-CG 3.49Å; Q96-P114 HydrophobicContact CB-CG 3.98Å; Q96-P114 HydrophobicContact CG-CG 4.22Å; Q96-L139 HydrophobicContact CB-CD1 3.61Å; Q96-L139 HydrophobicContact CG-CD1 3.8Å
97R64.3Low62.8Low204 Ų20472.3 Ų72.377%0.7744%0.441SS*.  trans-95.9137.6-179.2-68.4-166.5-174.5-153.90.1109.2G95G95-R97 WeakPolarHBondContact O-CG 3.34Å; G95-R97 PolarHBondContact O-N 3.34Å
98C71.3Confident62.8Low11 Ų1173.5 Ų73.57%0.07445%0.448CS..  trans-65.8143.1168.2-62.10000109.2F100 H103 Q104 P105 C141C98-F100 PolarHBondContact O-N 2.04Å; C98-H103 HydrophobicContact CB-CB 3.47Å; C98-H103 VanDerWaalsContact CB-CB 3.47Å; C98-H103 WeakPolarHBondContact CB-O 3.37Å; C98-Q104 PolarHBondContact SG-O 2.94Å; C98-P105 VanDerWaalsContact SG-N 3.37Å; C98-C141 WeakPolarHBondContact CA-SG 3.33Å; C98-C141 HydrophobicContact CB-CB 3.63Å; C98-C141 WeakPolarHBondContact CB-SG 3.38Å; C98-C141 WeakPolarHBondContact SG-CA 3.39Å; C98-C141 WeakPolarHBondContact SG-CB 3.17Å; C98-C141 CovalentContact SG-SG 2.02Å; C98-C141 PolarHBondContact SG-SG 3.45Å
99P67.6Low63.1Low72 Ų7278.9 Ų78.947%0.46848%0.483SS..SBendtrans-68.8-3.7-176.928.5-36.8000113.3H132P99-H132 HydrophobicContact CG-CB 4.24Å
100F64.2Low63.5Low79 Ų7978.5 Ų78.535%0.34650%0.495SS..SBendtrans-108.9135.3-179.3-56.5-77.5000111C98 G102 H103 H132C98-F100 PolarHBondContact O-N 2.04Å; F100-G102 PolarHBondContact O-N 3.08Å; F100-H103 HydrophobicContact CB-CB 4.2Å; F100-H103 PolarHBondContact O-N 3.45Å; F100-H132 AromaticContact CD2-CD2 3.95Å; F100-H132 AromaticContact CD2-NE2 3.95Å; F100-H132 HydrophobicContact CE2-CB 4.3Å; F100-H132 AromaticContact CE2-CD2 3.66Å; F100-H132 AromaticContact CE2-CE1 3.39Å; F100-H132 WeakPolarHBondContact CE2-CE1 3.31Å; F100-H132 AromaticContact CE2-CG 3.58Å; F100-H132 AromaticContact CE2-ND1 3.43Å; F100-H132 WeakPolarHBondContact CE2-ND1 3.25Å; F100-H132 AromaticContact CE2-NE2 3.53Å; F100-H132 AromaticContact CZ-CE1 3.95Å
101P63.2Low64.6Low130 Ų13081.8 Ų81.884%0.84451%0.506SS*.THydrogen-bonded Turntrans-55.3132.6170.7-21.631.8000111.1H103P101-H103 VanDerWaalsContact C-N 3.29Å; P101-H103 PolarHBondContact O-N 2.8Å
102G62.7Low65.9Low66 Ų6684.5 Ų84.568%0.6852%0.516SS*.THydrogen-bonded Turntrans81.7-6.2178.200000116F100F100-G102 PolarHBondContact O-N 3.08Å
103H73.4Confident67.2Low37 Ų3784.9 Ų84.917%0.17151%0.51CS..  trans-87.7137.2171.5-75.7-126.9000110.5C98 F100 P101 G142C98-H103 HydrophobicContact CB-CB 3.47Å; C98-H103 VanDerWaalsContact CB-CB 3.47Å; C98-H103 WeakPolarHBondContact CB-O 3.37Å; F100-H103 HydrophobicContact CB-CB 4.2Å; F100-H103 PolarHBondContact O-N 3.45Å; P101-H103 VanDerWaalsContact C-N 3.29Å; P101-H103 PolarHBondContact O-N 2.8Å; H103-G142 CarbonylContact C-O 3.43Å; H103-G142 WeakPolarHBondContact CA-O 2.99Å
104Q76.1Confident69Low107 Ų10776.5 Ų76.550%0.547%0.467SS..EExtended strand (participates in β ladder)trans-113.9150.3172.4-64.9-172-10.200109.9C98 Y129 G142 A144C98-Q104 PolarHBondContact SG-O 2.94Å; Q104-Y129 VanDerWaalsContact O-CE1 3.31Å; Q104-Y129 WeakPolarHBondContact O-CE1 3.28Å; Q104-G142 PolarHBondContact N-O 3.27Å; Q104-G142 PolarHBondContact O-N 3.13Å; Q104-A144 HydrophobicContact CB-CB 3.95Å; Q104-A144 HydrophobicContact CG-CB 4.37Å
105P81.3Confident71.1Confident13 Ų1376.6 Ų76.68%0.08445%0.453CS..EExtended strand (participates in β ladder)trans-63.6149.5170.8-17.929.8000111.4Q96 C98 Y107 P114 C140Q96-P105 HydrophobicContact CB-CG 4.39Å; Q96-P105 WeakPolarHBondContact O-CG 3.49Å; C98-P105 VanDerWaalsContact SG-N 3.37Å; P105-Y107 HydrophobicContact CB-CE2 3.91Å; P105-Y107 HydrophobicContact CG-CE2 4.25Å; P105-Y107 WeakPolarHBondContact O-CD2 3.43Å; P105-P114 HydrophobicContact CB-CB 3.39Å; P105-P114 HydrophobicContact CB-CG 4.17Å; P105-P114 HydrophobicContact CG-CB 4.4Å; P105-C140 CarbonylContact C-O 3.51Å; P105-C140 WeakPolarHBondContact CA-O 3.42Å
106Y80.9Confident72.8Confident52 Ų5278.1 Ų78.120%0.20446%0.455CS..  trans-79.4125.9169-179.8-113.2000109.8P108 P114 Q115 P126 Y129 C140Y106-P108 HydrophobicContact CD1-CG 4.21Å; Y106-P108 HydrophobicContact CE1-CB 4.09Å; Y106-P108 HydrophobicContact CE1-CG 3.92Å; Y106-P114 CarbonylContact O-C 3.58Å; Y106-P114 WeakPolarHBondContact O-CA 3.44Å; Y106-P114 WeakPolarHBondContact O-CB 2.95Å; Y106-Q115 HydrophobicContact CD1-CB 3.71Å; Y106-Q115 HydrophobicContact CD1-CG 4.5Å; Y106-Q115 HydrophobicContact CE1-CB 4.48Å; Y106-Q115 PolarHBondContact O-N 2.02Å; Y106-P126 HydrophobicContact CD1-CG 3.63Å; Y106-P126 HydrophobicContact CD2-CG 3.47Å; Y106-P126 VanDerWaalsContact CD2-CG 3.47Å; Y106-P126 HydrophobicContact CE1-CG 3.69Å; Y106-P126 HydrophobicContact CE2-CB 4.23Å; Y106-P126 HydrophobicContact CE2-CG 3.54Å; Y106-P126 HydrophobicContact CG-CG 3.51Å; Y106-Y129 VanDerWaalsContact CA-CE1 3.41Å; Y106-Y129 VanDerWaalsContact CB-CD1 3.43Å; Y106-Y129 HydrophobicContact CD2-CD2 4.03Å; Y106-Y129 HydrophobicContact CD2-CE1 4.24Å; Y106-Y129 AromaticContact CD2-CE2 3.72Å; Y106-Y129 HydrophobicContact CD2-CE2 3.72Å; Y106-Y129 HydrophobicContact CD2-CG 4.41Å; Y106-Y129 AromaticContact CD2-CZ 3.81Å; Y106-Y129 HydrophobicContact CG-CD1 4.38Å; Y106-Y129 HydrophobicContact CG-CD2 4.46Å; Y106-Y129 HydrophobicContact CG-CE1 4.38Å; Y106-Y129 HydrophobicContact CG-CE2 4.46Å; Y106-Y129 HydrophobicContact CG-CG 4.4Å; Y106-Y129 VanDerWaalsContact N-CE1 3.32Å; Y106-C140 PolarHBondContact N-O 3.01Å
107Y81.8Confident74.2Confident103 Ų10374.1 Ų74.140%0.40444%0.437SS..  trans-105.4114.4170.2-66.7-93000108.2P105 S112 P114P105-Y107 HydrophobicContact CB-CE2 3.91Å; P105-Y107 HydrophobicContact CG-CE2 4.25Å; P105-Y107 WeakPolarHBondContact O-CD2 3.43Å; Y107-S112 WeakPolarHBondContact CE1-O 3.29Å; Y107-P114 HydrophobicContact CD1-CB 4.31Å; Y107-P114 HydrophobicContact CE1-CB 4.04Å; Y107-P114 HydrophobicContact CE1-CG 4.3Å
108P78.4Confident75Confident25 Ų2570 Ų7016%0.16243%0.427CS..  trans-59.3147.6173.7-18.229.1000110.7Y106 G110 L111 T113 Q115Y106-P108 HydrophobicContact CD1-CG 4.21Å; Y106-P108 HydrophobicContact CE1-CB 4.09Å; Y106-P108 HydrophobicContact CE1-CG 3.92Å; P108-G110 PolarHBondContact O-N 3.38Å; P108-L111 HydrophobicContact CB-CB 4.32Å; P108-L111 HydrophobicContact CB-CD1 3.74Å; P108-L111 HydrophobicContact CG-CB 4.4Å; P108-L111 HydrophobicContact CG-CD1 4.23Å; P108-L111 PolarHBondContact O-N 2.88Å; P108-T113 WeakPolarHBondContact CD-O 3.29Å; P108-Q115 HydrophobicContact CG-CB 3.97Å; P108-Q115 HydrophobicContact CG-CG 4.47Å
109P76Confident75Confident116 Ų11672.4 Ų72.475%0.75344%0.442SS*.THydrogen-bonded Turntrans-53.2124.7175.3-24.733.3000111.3
110G73.5Confident75Confident91 Ų9176.7 Ų76.794%0.93846%0.461SS*.THydrogen-bonded Turntrans84.6-1.3179.300000115.9P108P108-G110 PolarHBondContact O-N 3.38Å
111L74.7Confident75.5Confident96 Ų9677.1 Ų77.150%0.50347%0.466SS..  trans-110.2132.6175.1-75.9112.8000111.7P108 T113P108-L111 HydrophobicContact CB-CB 4.32Å; P108-L111 HydrophobicContact CB-CD1 3.74Å; P108-L111 HydrophobicContact CG-CB 4.4Å; P108-L111 HydrophobicContact CG-CD1 4.23Å; P108-L111 PolarHBondContact O-N 2.88Å; L111-T113 VanDerWaalsContact C-N 3.26Å
112S70Confident75.9Confident115 Ų11575.7 Ų75.780%0.80446%0.457SS*.SBendtrans-82.8-4.7173.255.40000113.1Y107Y107-S112 WeakPolarHBondContact CE1-O 3.29Å
113T67.6Low76.4Confident79 Ų7980.2 Ų80.249%0.48547%0.465SS..SBendtrans-105.6137.8178.354.30000110.3P108 L111P108-T113 WeakPolarHBondContact CD-O 3.29Å; L111-T113 VanDerWaalsContact C-N 3.26Å
114P76.5Confident76.8Confident9 Ų980.8 Ų80.86%0.05847%0.468CS..PPolyproline II helixtrans-72.9149.2177.431.2-33.7000111Q96 P105 Y106 Y107 S116 L139Q96-P114 HydrophobicContact CB-CG 3.98Å; Q96-P114 HydrophobicContact CG-CG 4.22Å; P105-P114 HydrophobicContact CB-CB 3.39Å; P105-P114 HydrophobicContact CB-CG 4.17Å; P105-P114 HydrophobicContact CG-CB 4.4Å; Y106-P114 CarbonylContact O-C 3.58Å; Y106-P114 WeakPolarHBondContact O-CA 3.44Å; Y106-P114 WeakPolarHBondContact O-CB 2.95Å; Y107-P114 HydrophobicContact CD1-CB 4.31Å; Y107-P114 HydrophobicContact CE1-CB 4.04Å; Y107-P114 HydrophobicContact CE1-CG 4.3Å; P114-S116 PolarHBondContact O-N 3.23Å; P114-L139 HydrophobicContact CB-CD2 4.29Å; P114-L139 HydrophobicContact CG-CD1 4.41Å; P114-L139 HydrophobicContact CG-CD2 3.95Å
115Q83.7Confident77.2Confident56 Ų5676.8 Ų76.826%0.26245%0.452SS..PPolyproline II helixtrans-67.4119.8-176.8-169.1179.4-35.700110.8Y106 P108 Q124 C140Y106-Q115 HydrophobicContact CD1-CB 3.71Å; Y106-Q115 HydrophobicContact CD1-CG 4.5Å; Y106-Q115 HydrophobicContact CE1-CB 4.48Å; Y106-Q115 PolarHBondContact O-N 2.02Å; P108-Q115 HydrophobicContact CG-CB 3.97Å; P108-Q115 HydrophobicContact CG-CG 4.47Å; Q115-Q124 PolarHBondContact NE2-O 3.28Å; Q115-C140 HydrophobicContact CB-CB 4.33Å; Q115-C140 PolarHBondContact O-N 2.76Å
116S85.2Confident77.3Confident88 Ų8878 Ų7862%0.61546%0.46SS*.BIsolated β-bridgetrans-74.5154.4168.157.30000110.8P114 F138P114-S116 PolarHBondContact O-N 3.23Å; S116-F138 VanDerWaalsContact CA-O 3.27Å; S116-F138 WeakPolarHBondContact CA-O 3.32Å
117C85.2Confident77Confident8 Ų886.8 Ų86.85%0.05449%0.492CS..  trans-140.2163.4177.158.40000109Q124 C131 F138C117-Q124 HydrophobicContact CB-CB 4.32Å; C117-C131 HydrophobicContact CB-CB 3.69Å; C117-C131 WeakPolarHBondContact CB-SG 3.23Å; C117-C131 WeakPolarHBondContact SG-CA 2.94Å; C117-C131 WeakPolarHBondContact SG-CB 2.84Å; C117-C131 CovalentContact SG-SG 2.02Å; C117-C131 PolarHBondContact SG-SG 2.83Å; C117-F138 PolarHBondContact N-O 2.73Å; C117-F138 WeakPolarHBondContact O-CB 3Å; C117-F138 VanDerWaalsContact SG-C 3.53Å
118Q82.2Confident76.4Confident118 Ų11885.9 Ų85.955%0.55150%0.495SS*.  trans-107.2141.1174.5-66.9178.9-71.100110.6N120 I121 Q124Q118-N120 PolarHBondContact O-N 2.76Å; Q118-I121 HydrophobicContact CB-CD1 3.97Å; Q118-I121 HydrophobicContact CB-CG1 4.4Å; Q118-Q124 PolarHBondContact O-NE2 3.04Å
119P71.9Confident76.5Confident61 Ų6186.5 Ų86.540%0.39649%0.494SS..THydrogen-bonded Turntrans-59.5138.5168.428-33.6000109.1F138P119-F138 HydrophobicContact CB-CD1 4.34Å; P119-F138 HydrophobicContact CB-CE1 3.77Å; P119-F138 HydrophobicContact CB-CZ 3.88Å; P119-F138 HydrophobicContact CG-CD1 4.41Å; P119-F138 HydrophobicContact CG-CD2 4.27Å; P119-F138 HydrophobicContact CG-CE1 3.89Å; P119-F138 HydrophobicContact CG-CE2 3.74Å; P119-F138 HydrophobicContact CG-CZ 3.53Å
120N66.9Low76.7Confident162 Ų16284.4 Ų84.487%0.86647%0.472SS*.THydrogen-bonded Turntrans80.80.8176.6-46.7-60.3000118.6Q118Q118-N120 PolarHBondContact O-N 2.76Å
121I74.2Confident77.2Confident87 Ų8782 Ų8245%0.44644%0.44SS..  trans-102.1114.4171.2-51.1172.3000109.3Q118 Q124Q118-I121 HydrophobicContact CB-CD1 3.97Å; Q118-I121 HydrophobicContact CB-CG1 4.4Å; I121-Q124 HydrophobicContact CB-CG 4Å; I121-Q124 VanDerWaalsContact CB-NE2 3.32Å; I121-Q124 HydrophobicContact CG2-CG 3.79Å; I121-Q124 PolarHBondContact O-NE2 2.97Å
122P71.4Confident77.4Confident100 Ų10079.3 Ų79.365%0.64943%0.425SS*.THydrogen-bonded Turntrans-68.1156.6178.428.6-33000111Q124P122-Q124 VanDerWaalsContact C-N 3.25Å; P122-Q124 PolarHBondContact O-N 3.47Å; P122-Q124 VanDerWaalsContact O-N 3.15Å
123N73Confident77.4Confident162 Ų16278 Ų7887%0.86641%0.409SS*.THydrogen-bonded Turntrans61.817.3172.3-53.8-29.5000117
124Q83.1Confident77.3Confident48 Ų4875.8 Ų75.822%0.22440%0.395CS..  trans-69.2-38.6171.4-69.7172.390.800112.1Q115 C117 Q118 I121 P122Q115-Q124 PolarHBondContact NE2-O 3.28Å; C117-Q124 HydrophobicContact CB-CB 4.32Å; Q118-Q124 PolarHBondContact O-NE2 3.04Å; I121-Q124 HydrophobicContact CB-CG 4Å; I121-Q124 VanDerWaalsContact CB-NE2 3.32Å; I121-Q124 HydrophobicContact CG2-CG 3.79Å; I121-Q124 PolarHBondContact O-NE2 2.97Å; P122-Q124 VanDerWaalsContact C-N 3.25Å; P122-Q124 PolarHBondContact O-N 3.47Å; P122-Q124 VanDerWaalsContact O-N 3.15Å
125C82.7Confident76.5Confident24 Ų2477.4 Ų77.416%0.16241%0.413CS..SBendtrans-88.2145.1-178-60.10000111.4Y129 C140C125-Y129 WeakPolarHBondContact CB-O 3.01Å; C125-C140 WeakPolarHBondContact CA-SG 3.46Å; C125-C140 HydrophobicContact CB-CB 3.73Å; C125-C140 WeakPolarHBondContact CB-SG 3.03Å; C125-C140 WeakPolarHBondContact SG-CA 3.39Å; C125-C140 WeakPolarHBondContact SG-CB 3.25Å; C125-C140 CovalentContact SG-SG 2.04Å; C125-C140 PolarHBondContact SG-SG 3.07Å
126P83.3Confident75.3Confident39 Ų3978 Ų7825%0.25343%0.428SS..PPolyproline II helixtrans-64.3168.9175.628.5-36.1000111.6Y106 N128 Y129Y106-P126 HydrophobicContact CD1-CG 3.63Å; Y106-P126 HydrophobicContact CD2-CG 3.47Å; Y106-P126 VanDerWaalsContact CD2-CG 3.47Å; Y106-P126 HydrophobicContact CE1-CG 3.69Å; Y106-P126 HydrophobicContact CE2-CB 4.23Å; Y106-P126 HydrophobicContact CE2-CG 3.54Å; Y106-P126 HydrophobicContact CG-CG 3.51Å; P126-N128 PolarHBondContact O-N 2.96Å; P126-Y129 HydrophobicContact CG-CD2 3.79Å; P126-Y129 HydrophobicContact CG-CG 4.13Å; P126-Y129 PolarHBondContact O-N 3.15Å
127R74.5Confident74.4Confident235 Ų23575.2 Ų75.289%0.88741%0.413SS*.THydrogen-bonded Turntrans-52134.9176.4-72.6-172.5172.6-169.9-0.5110.4Y129R127-Y129 VanDerWaalsContact C-N 3.3Å; R127-Y129 PolarHBondContact O-N 3.24Å
128N71.2Confident74.1Confident85 Ų8578.1 Ų78.146%0.45543%0.425SS..THydrogen-bonded Turntrans735.1-176.5-52.1-41.5000116.8P126 G142P126-N128 PolarHBondContact O-N 2.96Å; N128-G142 WeakPolarHBondContact O-CA 3.39Å
129Y80.2Confident74.1Confident37 Ų3772.8 Ų72.815%0.14540%0.4CS..EExtended strand (participates in β ladder)trans-116.2142.5172.3-69.4-99.1000111.2Q104 Y106 C125 P126 R127 G142 A144Q104-Y129 VanDerWaalsContact O-CE1 3.31Å; Q104-Y129 WeakPolarHBondContact O-CE1 3.28Å; Y106-Y129 VanDerWaalsContact CA-CE1 3.41Å; Y106-Y129 VanDerWaalsContact CB-CD1 3.43Å; Y106-Y129 HydrophobicContact CD2-CD2 4.03Å; Y106-Y129 HydrophobicContact CD2-CE1 4.24Å; Y106-Y129 AromaticContact CD2-CE2 3.72Å; Y106-Y129 HydrophobicContact CD2-CE2 3.72Å; Y106-Y129 HydrophobicContact CD2-CG 4.41Å; Y106-Y129 AromaticContact CD2-CZ 3.81Å; Y106-Y129 HydrophobicContact CG-CD1 4.38Å; Y106-Y129 HydrophobicContact CG-CD2 4.46Å; Y106-Y129 HydrophobicContact CG-CE1 4.38Å; Y106-Y129 HydrophobicContact CG-CE2 4.46Å; Y106-Y129 HydrophobicContact CG-CG 4.4Å; Y106-Y129 VanDerWaalsContact N-CE1 3.32Å; C125-Y129 WeakPolarHBondContact CB-O 3.01Å; P126-Y129 HydrophobicContact CG-CD2 3.79Å; P126-Y129 HydrophobicContact CG-CG 4.13Å; P126-Y129 PolarHBondContact O-N 3.15Å; R127-Y129 VanDerWaalsContact C-N 3.3Å; R127-Y129 PolarHBondContact O-N 3.24Å; Y129-G142 VanDerWaalsContact CD1-CA 3.42Å; Y129-A144 WeakPolarHBondContact OH-CA 3.5Å; Y129-A144 WeakPolarHBondContact OH-CB 3.19Å
130Y80.1Confident74.8Confident72 Ų7269.9 Ų69.928%0.28238%0.381SS..EExtended strand (participates in β ladder)trans-126145.5-178.9-62.1-81.2000110.5H132 C141 R174Y130-H132 PolarHBondContact O-CD2 3.26Å; Y130-H132 PolarHBondContact O-N 3.35Å; Y130-C141 PolarHBondContact N-O 2.84Å; Y130-C141 PolarHBondContact O-N 3.15Å; Y130-R174 WeakPolarHBondContact OH-CD 3.41Å
131C83Confident75.6Confident42 Ų4262.1 Ų62.128%0.28434%0.34SS..EExtended strand (participates in β ladder)trans-71.1113.6176.4-169.50000110.2C117C117-C131 HydrophobicContact CB-CB 3.69Å; C117-C131 WeakPolarHBondContact CB-SG 3.23Å; C117-C131 WeakPolarHBondContact SG-CA 2.94Å; C117-C131 WeakPolarHBondContact SG-CB 2.84Å; C117-C131 CovalentContact SG-SG 2.02Å; C117-C131 PolarHBondContact SG-SG 2.83Å
132H78.5Confident75.7Confident39 Ų3958 Ų5818%0.18132%0.319CS..EExtended strand (participates in β ladder)trans-124.7140.9-178.8-72.4-54000111P99 F100 Y130 T134 F138 L139 C141P99-H132 HydrophobicContact CG-CB 4.24Å; F100-H132 AromaticContact CD2-CD2 3.95Å; F100-H132 AromaticContact CD2-NE2 3.95Å; F100-H132 HydrophobicContact CE2-CB 4.3Å; F100-H132 AromaticContact CE2-CD2 3.66Å; F100-H132 AromaticContact CE2-CE1 3.39Å; F100-H132 WeakPolarHBondContact CE2-CE1 3.31Å; F100-H132 AromaticContact CE2-CG 3.58Å; F100-H132 AromaticContact CE2-ND1 3.43Å; F100-H132 WeakPolarHBondContact CE2-ND1 3.25Å; F100-H132 AromaticContact CE2-NE2 3.53Å; F100-H132 AromaticContact CZ-CE1 3.95Å; Y130-H132 PolarHBondContact O-CD2 3.26Å; Y130-H132 PolarHBondContact O-N 3.35Å; H132-T134 PolarHBondContact O-N 2.8Å; H132-F138 CarbonylContact O-C 3.53Å; H132-F138 WeakPolarHBondContact O-CA 2.97Å; H132-L139 PolarHBondContact N-O 3.21Å; H132-L139 PolarHBondContact O-N 3.23Å; H132-C141 HydrophobicContact CB-CB 4.07Å
133N70.2Confident75.6Confident88 Ų8855.2 Ų55.247%0.47130%0.298SS..EExtended strand (participates in β ladder)trans-77.2120.5172.1-172-43.9000108.8G135 G137 F138N133-G135 PolarHBondContact OD1-N 3.3Å; N133-G137 WeakPolarHBondContact CA-O 3.4Å; N133-F138 HydrophobicContact CB-CD1 3.98Å; N133-F138 HydrophobicContact CB-CE1 3.73Å; N133-F138 HydrophobicContact CB-CZ 4.31Å
134T65.3Low74.8Confident32 Ų3248.8 Ų48.820%0.19627%0.267CS..  trans-102.811.7-178.167.80000112.8H132 A136 G137 L139H132-T134 PolarHBondContact O-N 2.8Å; T134-A136 PolarHBondContact O-N 2.92Å; T134-G137 PolarHBondContact N-O 2.91Å; T134-G137 PolarHBondContact OG1-O 3.06Å; T134-L139 HydrophobicContact CG2-CB 3.95Å; T134-L139 HydrophobicContact CG2-CD1 3.76Å; T134-L139 HydrophobicContact CG2-CG 4.13Å
135G59.9Low73.5Confident42 Ų4251.8 Ų51.843%0.43328%0.277SS..SBendtrans77.4-31.7-172.800000113.9G73 N133G73-G135 WeakPolarHBondContact CA-O 3.32Å; G73-G135 PolarHBondContact N-O 3.19Å; N133-G135 PolarHBondContact OD1-N 3.3Å
136A59.3Low71.8Confident68 Ų6856.6 Ų56.656%0.56231%0.307SS*.SBendtrans-95-5.1174.800000113.7T134T134-A136 PolarHBondContact O-N 2.92Å
137G66.2Low69.8Low30 Ų3057.5 Ų57.531%0.30932%0.324SS..SBendtrans155.2-169-175.600000111.3N133 T134N133-G137 WeakPolarHBondContact CA-O 3.4Å; T134-G137 PolarHBondContact N-O 2.91Å; T134-G137 PolarHBondContact OG1-O 3.06Å
138F78.9Confident68Low69 Ų6955.3 Ų55.330%0.30333%0.328SS..EExtended strand (participates in β ladder)trans-109.4123.1175.4-73-88.5000108.8S116 C117 P119 H132 N133S116-F138 VanDerWaalsContact CA-O 3.27Å; S116-F138 WeakPolarHBondContact CA-O 3.32Å; C117-F138 PolarHBondContact N-O 2.73Å; C117-F138 WeakPolarHBondContact O-CB 3Å; C117-F138 VanDerWaalsContact SG-C 3.53Å; P119-F138 HydrophobicContact CB-CD1 4.34Å; P119-F138 HydrophobicContact CB-CE1 3.77Å; P119-F138 HydrophobicContact CB-CZ 3.88Å; P119-F138 HydrophobicContact CG-CD1 4.41Å; P119-F138 HydrophobicContact CG-CD2 4.27Å; P119-F138 HydrophobicContact CG-CE1 3.89Å; P119-F138 HydrophobicContact CG-CE2 3.74Å; P119-F138 HydrophobicContact CG-CZ 3.53Å; H132-F138 CarbonylContact O-C 3.53Å; H132-F138 WeakPolarHBondContact O-CA 2.97Å; N133-F138 HydrophobicContact CB-CD1 3.98Å; N133-F138 HydrophobicContact CB-CE1 3.73Å; N133-F138 HydrophobicContact CB-CZ 4.31Å
139L82.5Confident66.5Low6 Ų653.1 Ų53.13%0.03133%0.326CS..EExtended strand (participates in β ladder)trans-127146.3-176.4-66.7170.8000111Q96 P114 H132 T134 C141Q96-L139 HydrophobicContact CB-CD1 3.61Å; Q96-L139 HydrophobicContact CG-CD1 3.8Å; P114-L139 HydrophobicContact CB-CD2 4.29Å; P114-L139 HydrophobicContact CG-CD1 4.41Å; P114-L139 HydrophobicContact CG-CD2 3.95Å; H132-L139 PolarHBondContact N-O 3.21Å; H132-L139 PolarHBondContact O-N 3.23Å; T134-L139 HydrophobicContact CG2-CB 3.95Å; T134-L139 HydrophobicContact CG2-CD1 3.76Å; T134-L139 HydrophobicContact CG2-CG 4.13Å; L139-C141 PolarHBondContact O-N 3.3Å
140C85.6Confident64.9Low0 Ų057.6 Ų57.60%036%0.359CS..EExtended strand (participates in β ladder)trans-70.6109.1168.2-69.30000109P105 Y106 Q115 C125P105-C140 CarbonylContact C-O 3.51Å; P105-C140 WeakPolarHBondContact CA-O 3.42Å; Y106-C140 PolarHBondContact N-O 3.01Å; Q115-C140 HydrophobicContact CB-CB 4.33Å; Q115-C140 PolarHBondContact O-N 2.76Å; C125-C140 WeakPolarHBondContact CA-SG 3.46Å; C125-C140 HydrophobicContact CB-CB 3.73Å; C125-C140 WeakPolarHBondContact CB-SG 3.03Å; C125-C140 WeakPolarHBondContact SG-CA 3.39Å; C125-C140 WeakPolarHBondContact SG-CB 3.25Å; C125-C140 CovalentContact SG-SG 2.04Å; C125-C140 PolarHBondContact SG-SG 3.07Å
141C83.4Confident63.3Low0 Ų056 Ų560%037%0.365CS..EExtended strand (participates in β ladder)trans-122.5126.8-172.2-900000109.8C98 Y130 H132 L139C98-C141 WeakPolarHBondContact CA-SG 3.33Å; C98-C141 HydrophobicContact CB-CB 3.63Å; C98-C141 WeakPolarHBondContact CB-SG 3.38Å; C98-C141 WeakPolarHBondContact SG-CA 3.39Å; C98-C141 WeakPolarHBondContact SG-CB 3.17Å; C98-C141 CovalentContact SG-SG 2.02Å; C98-C141 PolarHBondContact SG-SG 3.45Å; Y130-C141 PolarHBondContact N-O 2.84Å; Y130-C141 PolarHBondContact O-N 3.15Å; H132-C141 HydrophobicContact CB-CB 4.07Å; L139-C141 PolarHBondContact O-N 3.3Å
142G77Confident61.9Low0 Ų059 Ų590%038%0.382CS..EExtended strand (participates in β ladder)trans-160.1174.7-16900000111.6H103 Q104 N128 Y129 A144H103-G142 CarbonylContact C-O 3.43Å; H103-G142 WeakPolarHBondContact CA-O 2.99Å; Q104-G142 PolarHBondContact N-O 3.27Å; Q104-G142 PolarHBondContact O-N 3.13Å; N128-G142 WeakPolarHBondContact O-CA 3.39Å; Y129-G142 VanDerWaalsContact CD1-CA 3.42Å; G142-A144 PolarHBondContact O-N 2.7Å
143I68.9Low60.8Low42 Ų4263.6 Ų63.622%0.21541%0.405CS..  trans-87.897.9178.1-59.7168.6000105.7R145 D194I143-R145 HydrophobicContact CG2-CG 4.26Å; I143-R145 PolarHBondContact O-N 2.71Å; I143-D194 HydrophobicContact CD1-CB 4.26Å; I143-D194 WeakPolarHBondContact CD1-OD1 3.41Å
144A57.5Low60.3Low27 Ų2759.8 Ų59.822%0.22339%0.386CS..  trans-63.8104.9171.500000107Q104 Y129 G142 P146Q104-A144 HydrophobicContact CB-CB 3.95Å; Q104-A144 HydrophobicContact CG-CB 4.37Å; Y129-A144 WeakPolarHBondContact OH-CA 3.5Å; Y129-A144 WeakPolarHBondContact OH-CB 3.19Å; G142-A144 PolarHBondContact O-N 2.7Å; A144-P146 WeakPolarHBondContact O-CD 3.2Å
145R54.4Low60.7Low111 Ų11167.2 Ų67.242%0.41941%0.41SS..  trans-94.595.1164.6-69.5-171.1-175.2-137.2-2.4108I143 G147 G149 G151 T152 D194I143-R145 HydrophobicContact CG2-CG 4.26Å; I143-R145 PolarHBondContact O-N 2.71Å; R145-G147 PolarHBondContact O-N 3.07Å; R145-G149 PolarHBondContact NH1-O 3.3Å; R145-G151 VanDerWaalsContact NH1-CA 3.32Å; R145-T152 PolarHBondContact NH2-OG1 3.02Å; R145-D194 IonicContact NH2-OD1 2.97Å
146P47.9Very low61.3Low124 Ų12466 Ų6681%0.80539%0.394SS*.  trans-76105152.429.7-25.8000106.8A144A144-P146 WeakPolarHBondContact O-CD 3.2Å
147G42.5Very low61.8Low59 Ų5966 Ų6661%0.60839%0.389SS*.SBendtrans128.8129.7168.200000115.1R145 G149R145-G147 PolarHBondContact O-N 3.07Å; G147-G149 PolarHBondContact O-N 3.07Å
148I34.8Very low61.7Low189 Ų18969.4 Ų69.497%0.96939%0.393SS*.  trans-6198.8171.8-63163.3000108
149G40.4Very low60.9Low39 Ų3972.2 Ų72.240%0.40242%0.418SS..  trans-145.4132.8169.500000108.3R145 G147 G151R145-G149 PolarHBondContact NH1-O 3.3Å; G147-G149 PolarHBondContact O-N 3.07Å; G149-G151 PolarHBondContact O-N 3.33Å
150P46.2Very low60Low131 Ų13175.6 Ų75.685%0.85144%0.442SS*.  trans-58127.6-173.723.3-30.3000109.3T152P150-T152 PolarHBondContact O-N 2.79Å
151G47.8Very low59.4Low39 Ų3976.2 Ų76.240%0.40245%0.445SS..  trans-36.4121.8176.300000112.5R145 G149 M153R145-G151 VanDerWaalsContact NH1-CA 3.32Å; G149-G151 PolarHBondContact O-N 3.33Å; G151-M153 WeakPolarHBondContact O-CG 3.36Å; G151-M153 PolarHBondContact O-N 3Å
152T52.8Low59.3Low103 Ų10385.2 Ų85.263%0.63248%0.479SS*.  trans-56.388.6143.438.90000105.9R145 P150 A154R145-T152 PolarHBondContact NH2-OG1 3.02Å; P150-T152 PolarHBondContact O-N 2.79Å; T152-A154 PolarHBondContact O-N 3.48Å
153M55.7Low59.5Low136 Ų13687.3 Ų87.367%0.6749%0.493SS*.  trans-52.3127.2-177.8-52174.7-176.800106.2G151 R155G151-M153 WeakPolarHBondContact O-CG 3.36Å; G151-M153 PolarHBondContact O-N 3Å; M153-R155 WeakPolarHBondContact O-CG 3.03Å; M153-R155 PolarHBondContact O-N 3.33Å
154A60.4Low60.2Low8 Ų888 Ų887%0.06649%0.493CS..  trans-57.1118.9176.900000107.8T152 P172 G192 D194 I197T152-A154 PolarHBondContact O-N 3.48Å; A154-P172 HydrophobicContact CB-CG 3.84Å; A154-G192 WeakPolarHBondContact CA-O 3.19Å; A154-D194 HydrophobicContact CB-CB 4.22Å; A154-I197 HydrophobicContact CB-CD1 3.97Å; A154-I197 HydrophobicContact CB-CG2 3.67Å
155R73.2Confident61.4Low189 Ų18989.7 Ų89.771%0.71350%0.5SS*.  trans-110.2139.9-176-78.3174.1-172-138.11.6108.1M153 G192M153-R155 WeakPolarHBondContact O-CG 3.03Å; M153-R155 PolarHBondContact O-N 3.33Å; R155-G192 PolarHBondContact N-O 2.88Å; R155-G192 VanDerWaalsContact N-O 3.15Å; R155-G192 CarbonylContact O-C 3.58Å; R155-G192 WeakPolarHBondContact O-CA 3.42Å
156C73.1Confident62.5Low15 Ų1591.1 Ų91.110%0.10151%0.506CS..  trans-57.5140.9173.6-68.40000110.2Y158 Q161 P163 C199C156-Y158 PolarHBondContact O-N 2.7Å; C156-Y158 VanDerWaalsContact O-N 3.1Å; C156-Q161 HydrophobicContact CB-CB 3.49Å; C156-Q161 VanDerWaalsContact CB-CB 3.49Å; C156-P163 VanDerWaalsContact SG-CA 3.54Å; C156-C199 WeakPolarHBondContact CA-SG 3.27Å; C156-C199 HydrophobicContact CB-CB 3.81Å; C156-C199 WeakPolarHBondContact CB-SG 3.01Å; C156-C199 WeakPolarHBondContact SG-CA 3.43Å; C156-C199 WeakPolarHBondContact SG-CB 3.12Å; C156-C199 CovalentContact SG-SG 2.03Å; C156-C199 PolarHBondContact SG-SG 2.87Å
157P67.9Low63.9Low68 Ų6890.6 Ų90.644%0.44250%0.502SS..SBendtrans-64.4-19.4-174.925-32.9000112.2L190 N191P157-L190 HydrophobicContact CG-CB 3.9Å; P157-L190 HydrophobicContact CG-CD1 4.01Å; P157-N191 WeakPolarHBondContact CD-O 2.92Å
158Y65Low65.3Low103 Ų10392.1 Ų92.140%0.40452%0.518SS..SBendtrans-102.8131.9176.5-58.7-73.7000110.9C156 S160 Q161 L190C156-Y158 PolarHBondContact O-N 2.7Å; C156-Y158 VanDerWaalsContact O-N 3.1Å; Y158-S160 PolarHBondContact O-N 2.04Å; Y158-S160 VanDerWaalsContact O-N 3.16Å; Y158-Q161 HydrophobicContact CD2-CG 4.4Å; Y158-Q161 VanDerWaalsContact CD2-OE1 3.24Å; Y158-Q161 PolarHBondContact O-N 2.77Å; Y158-L190 HydrophobicContact CD2-CD1 4.06Å; Y158-L190 HydrophobicContact CE2-CD1 4.02Å
159P62.4Low67.1Low128 Ų12886.3 Ų86.383%0.83149%0.492SS*.THydrogen-bonded Turntrans-60.8-26.2-179.2-21.830.8000114.3Q161P159-Q161 VanDerWaalsContact C-N 3.34Å
160S63.4Low68.7Low76 Ų7691.1 Ų91.153%0.53151%0.513SS..THydrogen-bonded Turntrans-84-7.118056.40000113.7Y158 Q202Y158-S160 PolarHBondContact O-N 2.04Å; Y158-S160 VanDerWaalsContact O-N 3.16Å; S160-Q202 PolarHBondContact OG-OE1 2.76Å
161Q72.6Confident69.8Low13 Ų1390.4 Ų90.46%0.06150%0.5CS..PPolyproline II helixtrans-95.4133.3-177.5-77-174.2-31.400111.8C156 Y158 P159 L190 C199 E200 Q202C156-Q161 HydrophobicContact CB-CB 3.49Å; C156-Q161 VanDerWaalsContact CB-CB 3.49Å; Y158-Q161 HydrophobicContact CD2-CG 4.4Å; Y158-Q161 VanDerWaalsContact CD2-OE1 3.24Å; Y158-Q161 PolarHBondContact O-N 2.77Å; P159-Q161 VanDerWaalsContact C-N 3.34Å; Q161-L190 VanDerWaalsContact NE2-CD1 3.26Å; Q161-C199 HydrophobicContact CB-CB 4.46Å; Q161-E200 VanDerWaalsContact CD-O 3.31Å; Q161-E200 VanDerWaalsContact CG-O 3.28Å; Q161-E200 WeakPolarHBondContact CG-O 3.23Å; Q161-E200 PolarHBondContact NE2-O 2.03Å; Q161-Q202 HydrophobicContact CG-CG 4Å
162R80.9Confident71.2Confident190 Ų19089.5 Ų89.572%0.71749%0.487SS*.PPolyproline II helixtrans-91.1134.9168.1-66.6-178.6176.3-119.8-0.3109.9E200R162-E200 WeakPolarHBondContact O-CB 3.43Å; R162-E200 PolarHBondContact O-N 3.04Å
163P82.4Confident72.7Confident44 Ų4486 Ų8629%0.28646%0.463SS..BIsolated β-bridgetrans-66.9143.1169.325.8-30.5000110.2C156 V165 P172 I197 C198C156-P163 VanDerWaalsContact SG-CA 3.54Å; P163-V165 PolarHBondContact O-N 3.43Å; P163-P172 HydrophobicContact CB-CB 3.67Å; P163-P172 HydrophobicContact CG-CB 4.47Å; P163-I197 HydrophobicContact CB-CD1 4.23Å; P163-C198 CarbonylContact C-O 3.56Å; P163-C198 WeakPolarHBondContact CA-O 3.43Å
164Y84.1Confident73.9Confident56 Ų5682.4 Ų82.422%0.2244%0.442CS..PPolyproline II helixtrans-69.5117.8167-176.3-111.4000108.5R166 P172 Q173 P184 Y187 C198Y164-R166 HydrophobicContact CE1-CB 4.25Å; Y164-P172 CarbonylContact O-C 3.45Å; Y164-P172 WeakPolarHBondContact O-CA 3.36Å; Y164-Q173 HydrophobicContact CD1-CB 3.65Å; Y164-Q173 HydrophobicContact CD1-CG 4.33Å; Y164-Q173 HydrophobicContact CE1-CB 4.36Å; Y164-Q173 PolarHBondContact O-N 3.31Å; Y164-P184 HydrophobicContact CD1-CG 3.74Å; Y164-P184 HydrophobicContact CD2-CG 3.61Å; Y164-P184 HydrophobicContact CE1-CG 3.81Å; Y164-P184 HydrophobicContact CE2-CB 4.41Å; Y164-P184 HydrophobicContact CE2-CG 3.67Å; Y164-P184 HydrophobicContact CG-CG 3.64Å; Y164-Y187 VanDerWaalsContact CB-CD1 3.46Å; Y164-Y187 VanDerWaalsContact CB-CE1 3.46Å; Y164-Y187 HydrophobicContact CD2-CD2 4.18Å; Y164-Y187 HydrophobicContact CD2-CE1 4.14Å; Y164-Y187 AromaticContact CD2-CE2 3.75Å; Y164-Y187 HydrophobicContact CD2-CE2 3.75Å; Y164-Y187 AromaticContact CD2-CZ 3.71Å; Y164-Y187 HydrophobicContact CG-CD1 4.38Å; Y164-Y187 HydrophobicContact CG-CE1 4.28Å; Y164-Y187 HydrophobicContact CG-CE2 4.46Å; Y164-C198 PolarHBondContact N-O 2.76Å
165V82.4Confident75Confident62 Ų6282.6 Ų82.638%0.37644%0.443SS..BIsolated β-bridgetrans-107.6122.9170.7-178.60000106.8P163 T169P163-V165 PolarHBondContact O-N 3.43Å; V165-T169 WeakPolarHBondContact CG1-O 3.34Å
166R77.2Confident75.2Confident142 Ų14278.9 Ų78.954%0.53643%0.434SS..  trans-67.3138.1-179.8-171.1176.8-73.8-141.40108.7Y164 G168 T169 Q173Y164-R166 HydrophobicContact CE1-CB 4.25Å; R166-G168 PolarHBondContact O-N 3.28Å; R166-T169 HydrophobicContact CB-CG2 4.32Å; R166-T169 PolarHBondContact N-OG1 3.27Å; R166-T169 PolarHBondContact O-N 2.01Å; R166-T169 PolarHBondContact O-OG1 3.48Å; R166-Q173 VanDerWaalsContact NE-OE1 3.08Å
167P76.8Confident75Confident113 Ų11381.9 Ų81.973%0.73445%0.453SS*.THydrogen-bonded Turntrans-51.4129.1174.4-26.134.5000110.9
168G71.6Confident74.8Confident91 Ų9185.1 Ų85.194%0.93847%0.471SS*.THydrogen-bonded Turntrans89.3-0.4-176.200000115.4R166R166-G168 PolarHBondContact O-N 3.28Å
169T73.6Confident74.8Confident67 Ų6783.4 Ų83.441%0.41147%0.469SS..  trans-118153.9173.167.50000110.6V165 R166 M171V165-T169 WeakPolarHBondContact CG1-O 3.34Å; R166-T169 HydrophobicContact CB-CG2 4.32Å; R166-T169 PolarHBondContact N-OG1 3.27Å; R166-T169 PolarHBondContact O-N 2.01Å; R166-T169 PolarHBondContact O-OG1 3.48Å; T169-M171 PolarHBondContact OG1-O 2.77Å
170T73.5Confident74.8Confident140 Ų14083.1 Ų83.186%0.85947%0.467SS*.SBendtrans-101.1-2.4171.952.50000112.6
171M68.5Low75.3Confident115 Ų11590.5 Ų90.557%0.56748%0.483SS*.SBendtrans-109.3144.1-174.2-66.5-171.577.400111.8T169 Q173T169-M171 PolarHBondContact OG1-O 2.77Å; M171-Q173 PolarHBondContact O-N 3.27Å
172P78.2Confident75.5Confident20 Ų2090.7 Ų90.713%0.1349%0.486CS..BIsolated β-bridgetrans-60.2136.217627-36000111.1A154 P163 Y164 R174 I197A154-P172 HydrophobicContact CB-CG 3.84Å; P163-P172 HydrophobicContact CB-CB 3.67Å; P163-P172 HydrophobicContact CG-CB 4.47Å; Y164-P172 CarbonylContact O-C 3.45Å; Y164-P172 WeakPolarHBondContact O-CA 3.36Å; P172-R174 PolarHBondContact O-N 2.79Å; P172-I197 HydrophobicContact CB-CB 4.23Å; P172-I197 HydrophobicContact CB-CD1 4.17Å; P172-I197 HydrophobicContact CB-CG2 4.01Å; P172-I197 HydrophobicContact CG-CD1 4.5Å; P172-I197 HydrophobicContact CG-CG2 4.07Å
173Q83.8Confident75.5Confident30 Ų3082.5 Ų82.514%0.1446%0.458CS..PPolyproline II helixtrans-64121.1176.6-178.7171.3-76.200109.3Y164 R166 M171 S182 I197 C198Y164-Q173 HydrophobicContact CD1-CB 3.65Å; Y164-Q173 HydrophobicContact CD1-CG 4.33Å; Y164-Q173 HydrophobicContact CE1-CB 4.36Å; Y164-Q173 PolarHBondContact O-N 3.31Å; R166-Q173 VanDerWaalsContact NE-OE1 3.08Å; M171-Q173 PolarHBondContact O-N 3.27Å; Q173-S182 PolarHBondContact NE2-O 3.34Å; Q173-I197 CarbonylContact O-C 3.58Å; Q173-I197 VanDerWaalsContact O-CA 3.3Å; Q173-I197 WeakPolarHBondContact O-CA 3.26Å; Q173-C198 PolarHBondContact O-N 2.99Å
174R82Confident75.6Confident61 Ų6182.1 Ų82.123%0.2346%0.456CS..BIsolated β-bridgetrans-76.9148.7174.2-62.1-174.5176.7-94.87.8110.5Y130 P172 D194 F196 I197Y130-R174 WeakPolarHBondContact OH-CD 3.41Å; P172-R174 PolarHBondContact O-N 2.79Å; R174-D194 IonicContact CZ-OD2 3.63Å; R174-D194 PolarHBondContact NH1-O 2.02Å; R174-D194 IonicContact NH1-OD2 3.79Å; R174-D194 IonicContact NH2-OD2 2.72Å; R174-D194 PolarHBondContact NH2-OD2 3.48Å; R174-F196 CarbonylContact C-O 3.46Å; R174-F196 VanDerWaalsContact CA-O 3.23Å; R174-F196 WeakPolarHBondContact CA-O 3.46Å; R174-I197 HydrophobicContact CG-CG2 4.19Å
175C81.6Confident75.1Confident12 Ų1284.4 Ų84.48%0.08148%0.48CS..  trans-137160.4-173.962.70000111.7C183 C189 F196 I197 C198C175-C183 WeakPolarHBondContact CB-SG 2.99Å; C175-C189 VanDerWaalsContact C-SG 3.51Å; C175-C189 HydrophobicContact CB-CB 3.76Å; C175-C189 WeakPolarHBondContact CB-SG 3.33Å; C175-C189 WeakPolarHBondContact SG-CA 3.01Å; C175-C189 WeakPolarHBondContact SG-CB 3.45Å; C175-C189 CovalentContact SG-SG 2.02Å; C175-C189 PolarHBondContact SG-SG 3.41Å; C175-F196 PolarHBondContact N-O 3.5Å; C175-F196 WeakPolarHBondContact O-CB 3.04Å; C175-F196 VanDerWaalsContact SG-C 3.53Å; C175-I197 PolarHBondContact SG-N 3.06Å; C175-I197 PolarHBondContact SG-O 3.02Å; C175-I197 VanDerWaalsContact SG-O 3.38Å; C175-C198 VanDerWaalsContact CB-SG 3.57Å
176Q77.7Confident74.7Confident111 Ų11185.8 Ų85.852%0.51949%0.485SS..  trans-103.8125.1171.2-70.1175.8-29.600108.7V178 N179 S182 C189Q176-V178 PolarHBondContact O-N 2.94Å; Q176-V178 VanDerWaalsContact O-N 3.07Å; Q176-N179 HydrophobicContact CB-CB 4.17Å; Q176-N179 PolarHBondContact O-N 2.98Å; Q176-S182 PolarHBondContact N-OG 2.8Å; Q176-S182 VanDerWaalsContact N-OG 3.15Å; Q176-S182 PolarHBondContact O-OG 3.42Å; Q176-S182 VanDerWaalsContact O-OG 3.11Å; Q176-C189 VanDerWaalsContact C-SG 3.57Å
177P69.1Low74.8Confident78 Ų7882 Ų8251%0.50647%0.471SS..THydrogen-bonded Turntrans-61.9-22.7-175.122.9-33.2000113.3F196P177-F196 HydrophobicContact CB-CD1 4.11Å; P177-F196 HydrophobicContact CB-CE1 3.94Å; P177-F196 HydrophobicContact CB-CZ 4.31Å; P177-F196 HydrophobicContact CG-CD1 4.14Å; P177-F196 HydrophobicContact CG-CD2 4.12Å; P177-F196 HydrophobicContact CG-CE1 3.93Å; P177-F196 HydrophobicContact CG-CE2 3.92Å; P177-F196 HydrophobicContact CG-CG 4.24Å; P177-F196 HydrophobicContact CG-CZ 3.83Å
178V64.1Low75Confident136 Ų13678.4 Ų78.482%0.82445%0.446SS*.THydrogen-bonded Turntrans-85.2-21.8-179.4-171.80000112.3Q176 P180Q176-V178 PolarHBondContact O-N 2.94Å; Q176-V178 VanDerWaalsContact O-N 3.07Å; V178-P180 WeakPolarHBondContact O-CD 3.39Å
179N65.6Low75.4Confident66 Ų6675.6 Ų75.635%0.35341%0.411SS..  trans-102.2108.3-174.8177.82.8000110.3Q176 R181 S182Q176-N179 HydrophobicContact CB-CB 4.17Å; Q176-N179 PolarHBondContact O-N 2.98Å; N179-R181 PolarHBondContact O-N 2.75Å; N179-R181 VanDerWaalsContact O-N 3.13Å; N179-R181 WeakPolarHBondContact OD1-CB 3.5Å; N179-R181 PolarHBondContact OD1-N 2.95Å; N179-S182 VanDerWaalsContact CB-OG 3.26Å; N179-S182 WeakPolarHBondContact CB-OG 2.99Å; N179-S182 VanDerWaalsContact O-CB 3.23Å; N179-S182 WeakPolarHBondContact O-CB 3.5Å; N179-S182 PolarHBondContact O-N 2.82Å; N179-S182 PolarHBondContact O-OG 3.19Å
180P62Low75.7Confident123 Ų12374.2 Ų74.280%0.79940%0.401SS*.THydrogen-bonded Turntrans-66.6-13.8-17826.4-33.4000113.3V178V178-P180 WeakPolarHBondContact O-CD 3.39Å
181R73.3Confident75.6Confident230 Ų23071.1 Ų71.187%0.86838%0.38SS*.THydrogen-bonded Turntrans-90.51174.7-60.9-176.8-180176.4-0.2113.2N179 C183N179-R181 PolarHBondContact O-N 2.75Å; N179-R181 VanDerWaalsContact O-N 3.13Å; N179-R181 WeakPolarHBondContact OD1-CB 3.5Å; N179-R181 PolarHBondContact OD1-N 2.95Å; R181-C183 PolarHBondContact O-N 3.18Å
182S78.1Confident75.6Confident17 Ų1766.1 Ų66.112%0.11936%0.357CS..SBendtrans-68.9-22.7-178.8-56.60000113.3Q173 Q176 N179 C198Q173-S182 PolarHBondContact NE2-O 3.34Å; Q176-S182 PolarHBondContact N-OG 2.8Å; Q176-S182 VanDerWaalsContact N-OG 3.15Å; Q176-S182 PolarHBondContact O-OG 3.42Å; Q176-S182 VanDerWaalsContact O-OG 3.11Å; N179-S182 VanDerWaalsContact CB-OG 3.26Å; N179-S182 WeakPolarHBondContact CB-OG 2.99Å; N179-S182 VanDerWaalsContact O-CB 3.23Å; N179-S182 WeakPolarHBondContact O-CB 3.5Å; N179-S182 PolarHBondContact O-N 2.82Å; N179-S182 PolarHBondContact O-OG 3.19Å; S182-C198 PolarHBondContact O-SG 2.04Å
183C81.1Confident74.8Confident18 Ų1868.7 Ų68.712%0.12239%0.387CS..SBendtrans-122145.2179.7-65.60000111.3C175 R181 Y187 C198C175-C183 WeakPolarHBondContact CB-SG 2.99Å; R181-C183 PolarHBondContact O-N 3.18Å; C183-Y187 VanDerWaalsContact CB-O 3.3Å; C183-Y187 WeakPolarHBondContact CB-O 3.38Å; C183-C198 WeakPolarHBondContact CA-SG 3.39Å; C183-C198 HydrophobicContact CB-CB 3.81Å; C183-C198 WeakPolarHBondContact CB-SG 3.25Å; C183-C198 WeakPolarHBondContact SG-CA 3.41Å; C183-C198 WeakPolarHBondContact SG-CB 2.88Å; C183-C198 CovalentContact SG-SG 2.04Å; C183-C198 PolarHBondContact SG-SG 2.92Å
184P83.5Confident73.8Confident37 Ų3768.3 Ų68.324%0.2439%0.386CS..  trans-62.7164172.427.1-33.1000110.9Y164 N186 Y187Y164-P184 HydrophobicContact CD1-CG 3.74Å; Y164-P184 HydrophobicContact CD2-CG 3.61Å; Y164-P184 HydrophobicContact CE1-CG 3.81Å; Y164-P184 HydrophobicContact CE2-CB 4.41Å; Y164-P184 HydrophobicContact CE2-CG 3.67Å; Y164-P184 HydrophobicContact CG-CG 3.64Å; P184-N186 PolarHBondContact O-N 3.03Å; P184-Y187 HydrophobicContact CB-CD2 4.49Å; P184-Y187 HydrophobicContact CG-CD2 3.68Å; P184-Y187 HydrophobicContact CG-CE2 4.33Å; P184-Y187 HydrophobicContact CG-CG 4.08Å; P184-Y187 PolarHBondContact O-N 3.38Å
185S72.6Confident73Confident103 Ų10366 Ų6672%0.7238%0.381SS*.THydrogen-bonded Turntrans-53.1139.417350.30000110.6Y187S185-Y187 VanDerWaalsContact C-N 3.34Å
186N74.1Confident72.8Confident92 Ų9268.2 Ų68.249%0.49239%0.39SS..THydrogen-bonded Turntrans70.316.6-172.5-46.1-59.8000116.1P184 S201P184-N186 PolarHBondContact O-N 3.03Å; N186-S201 WeakPolarHBondContact O-CA 3.3Å; N186-S201 WeakPolarHBondContact O-CB 3.19Å; N186-S201 PolarHBondContact O-N 3.4Å
187Y80.8Confident73Confident62 Ų6263 Ų6324%0.24337%0.365CS..EExtended strand (participates in β ladder)trans-126.8132170.1-69.8-100.6000110.6Y164 C183 P184 S185 C198 C199 E200Y164-Y187 VanDerWaalsContact CB-CD1 3.46Å; Y164-Y187 VanDerWaalsContact CB-CE1 3.46Å; Y164-Y187 HydrophobicContact CD2-CD2 4.18Å; Y164-Y187 HydrophobicContact CD2-CE1 4.14Å; Y164-Y187 AromaticContact CD2-CE2 3.75Å; Y164-Y187 HydrophobicContact CD2-CE2 3.75Å; Y164-Y187 AromaticContact CD2-CZ 3.71Å; Y164-Y187 HydrophobicContact CG-CD1 4.38Å; Y164-Y187 HydrophobicContact CG-CE1 4.28Å; Y164-Y187 HydrophobicContact CG-CE2 4.46Å; C183-Y187 VanDerWaalsContact CB-O 3.3Å; C183-Y187 WeakPolarHBondContact CB-O 3.38Å; P184-Y187 HydrophobicContact CB-CD2 4.49Å; P184-Y187 HydrophobicContact CG-CD2 3.68Å; P184-Y187 HydrophobicContact CG-CE2 4.33Å; P184-Y187 HydrophobicContact CG-CG 4.08Å; P184-Y187 PolarHBondContact O-N 3.38Å; S185-Y187 VanDerWaalsContact C-N 3.34Å; Y187-C198 HydrophobicContact CD1-CB 4.48Å; Y187-C199 CarbonylContact C-O 3.56Å; Y187-C199 VanDerWaalsContact CA-O 3.24Å; Y187-C199 WeakPolarHBondContact CA-O 2.98Å; Y187-E200 VanDerWaalsContact CD1-CA 3.48Å; Y187-E200 HydrophobicContact CD1-CB 4.29Å; Y187-E200 HydrophobicContact CE1-CB 3.97Å
188D80.4Confident73.8Confident37 Ų3759.2 Ų59.220%0.19834%0.341CS..EExtended strand (participates in β ladder)trans-97.3145.5172.4-70.1-65.2000109.4L190 C199 S201 R203D188-L190 HydrophobicContact CB-CD2 4.33Å; D188-L190 HydrophobicContact CB-CG 4.19Å; D188-L190 PolarHBondContact O-N 3.03Å; D188-C199 PolarHBondContact N-O 2.88Å; D188-C199 PolarHBondContact O-N 3.29Å; D188-S201 VanDerWaalsContact OD2-CA 3.32Å; D188-S201 WeakPolarHBondContact OD2-CA 3.33Å; D188-S201 WeakPolarHBondContact OD2-CB 2.93Å; D188-S201 PolarHBondContact OD2-OG 2.82Å; D188-R203 IonicContact OD1-CZ 3.59Å; D188-R203 IonicContact OD1-NE 3.68Å; D188-R203 PolarHBondContact OD1-NE 3.07Å; D188-R203 IonicContact OD1-NH2 3.4Å; D188-R203 PolarHBondContact OD1-NH2 3.38Å; D188-R203 IonicContact OD2-NE 3.92Å
189C80Confident74.7Confident32 Ų3252.8 Ų52.822%0.21630%0.301CS..EExtended strand (participates in β ladder)trans-78.5105.4174.9-175.10000110C175 Q176C175-C189 VanDerWaalsContact C-SG 3.51Å; C175-C189 HydrophobicContact CB-CB 3.76Å; C175-C189 WeakPolarHBondContact CB-SG 3.33Å; C175-C189 WeakPolarHBondContact SG-CA 3.01Å; C175-C189 WeakPolarHBondContact SG-CB 3.45Å; C175-C189 CovalentContact SG-SG 2.02Å; C175-C189 PolarHBondContact SG-SG 3.41Å; Q176-C189 VanDerWaalsContact C-SG 3.57Å
190L79.4Confident75.4Confident39 Ų3952.8 Ų52.820%0.20430%0.299CS..EExtended strand (participates in β ladder)trans-121.3153.6-174.4-62.6-177.5000111.4P157 Y158 Q161 D188 G192 F196 I197 C199P157-L190 HydrophobicContact CG-CB 3.9Å; P157-L190 HydrophobicContact CG-CD1 4.01Å; Y158-L190 HydrophobicContact CD2-CD1 4.06Å; Y158-L190 HydrophobicContact CE2-CD1 4.02Å; Q161-L190 VanDerWaalsContact NE2-CD1 3.26Å; D188-L190 HydrophobicContact CB-CD2 4.33Å; D188-L190 HydrophobicContact CB-CG 4.19Å; D188-L190 PolarHBondContact O-N 3.03Å; L190-G192 PolarHBondContact O-N 3.39Å; L190-F196 CarbonylContact O-C 3.56Å; L190-F196 VanDerWaalsContact O-CA 3.31Å; L190-F196 WeakPolarHBondContact O-CA 3.31Å; L190-I197 PolarHBondContact N-O 3.25Å; L190-I197 PolarHBondContact O-N 2.91Å; L190-I197 VanDerWaalsContact O-O 3.1Å; L190-C199 HydrophobicContact CB-CB 4.12Å; L190-C199 HydrophobicContact CD1-CB 3.74Å; L190-C199 HydrophobicContact CG-CB 4.14Å
191N72.4Confident75.8Confident75 Ų7547.4 Ų47.440%0.40127%0.265SS..EExtended strand (participates in β ladder)trans-74.4115.3176.5-173.6-4.7000110.1P157 G193 F196P157-N191 WeakPolarHBondContact CD-O 2.92Å; N191-G193 PolarHBondContact OD1-N 2.9Å; N191-G193 VanDerWaalsContact OD1-N 3.07Å; N191-F196 HydrophobicContact CB-CD1 4.35Å; N191-F196 HydrophobicContact CB-CE1 4.22Å
192G68.1Low75.1Confident9 Ų940.3 Ų40.39%0.09324%0.241CC..  trans-96.522.1-179.800000115.3A154 R155 L190 D194 G195A154-G192 WeakPolarHBondContact CA-O 3.19Å; R155-G192 PolarHBondContact N-O 2.88Å; R155-G192 VanDerWaalsContact N-O 3.15Å; R155-G192 CarbonylContact O-C 3.58Å; R155-G192 WeakPolarHBondContact O-CA 3.42Å; L190-G192 PolarHBondContact O-N 3.39Å; G192-D194 PolarHBondContact O-N 2.9Å; G192-G195 PolarHBondContact N-O 2.92Å
193G62Low74Confident74 Ų7446.9 Ų46.976%0.76326%0.264SS*.SBendtrans83.3-39.7179.300000114.1N191N191-G193 PolarHBondContact OD1-N 2.9Å; N191-G193 VanDerWaalsContact OD1-N 3.07Å
194D61.4Low72.4Confident23 Ų2353.9 Ų53.912%0.12329%0.292CS..SBendtrans-103.917.9176.9-170.171.6000111.6I143 R145 A154 R174 G192I143-D194 HydrophobicContact CD1-CB 4.26Å; I143-D194 WeakPolarHBondContact CD1-OD1 3.41Å; R145-D194 IonicContact NH2-OD1 2.97Å; A154-D194 HydrophobicContact CB-CB 4.22Å; R174-D194 IonicContact CZ-OD2 3.63Å; R174-D194 PolarHBondContact NH1-O 2.02Å; R174-D194 IonicContact NH1-OD2 3.79Å; R174-D194 IonicContact NH2-OD2 2.72Å; R174-D194 PolarHBondContact NH2-OD2 3.48Å; G192-D194 PolarHBondContact O-N 2.9Å
195G64.9Low70.7Confident11 Ų1153.5 Ų53.511%0.11330%0.295CS..SBendtrans125.5179.5-176.900000113.2G192G192-G195 PolarHBondContact N-O 2.92Å
196F77.6Confident69.7Low60 Ų6054 Ų5426%0.26329%0.289SS..EExtended strand (participates in β ladder)trans-78127.8-179.6-68.2-86.7000111.5R174 C175 P177 L190 N191R174-F196 CarbonylContact C-O 3.46Å; R174-F196 VanDerWaalsContact CA-O 3.23Å; R174-F196 WeakPolarHBondContact CA-O 3.46Å; C175-F196 PolarHBondContact N-O 3.5Å; C175-F196 WeakPolarHBondContact O-CB 3.04Å; C175-F196 VanDerWaalsContact SG-C 3.53Å; P177-F196 HydrophobicContact CB-CD1 4.11Å; P177-F196 HydrophobicContact CB-CE1 3.94Å; P177-F196 HydrophobicContact CB-CZ 4.31Å; P177-F196 HydrophobicContact CG-CD1 4.14Å; P177-F196 HydrophobicContact CG-CD2 4.12Å; P177-F196 HydrophobicContact CG-CE1 3.93Å; P177-F196 HydrophobicContact CG-CE2 3.92Å; P177-F196 HydrophobicContact CG-CG 4.24Å; P177-F196 HydrophobicContact CG-CZ 3.83Å; L190-F196 CarbonylContact O-C 3.56Å; L190-F196 VanDerWaalsContact O-CA 3.31Å; L190-F196 WeakPolarHBondContact O-CA 3.31Å; N191-F196 HydrophobicContact CB-CD1 4.35Å; N191-F196 HydrophobicContact CB-CE1 4.22Å
197I82.7Confident68.9Low0 Ų056.6 Ų56.60%030%0.298CS..EExtended strand (participates in β ladder)trans-129.4153.7177.657.8166.3000111.1A154 P163 P172 Q173 R174 C175 L190 C199A154-I197 HydrophobicContact CB-CD1 3.97Å; A154-I197 HydrophobicContact CB-CG2 3.67Å; P163-I197 HydrophobicContact CB-CD1 4.23Å; P172-I197 HydrophobicContact CB-CB 4.23Å; P172-I197 HydrophobicContact CB-CD1 4.17Å; P172-I197 HydrophobicContact CB-CG2 4.01Å; P172-I197 HydrophobicContact CG-CD1 4.5Å; P172-I197 HydrophobicContact CG-CG2 4.07Å; Q173-I197 CarbonylContact O-C 3.58Å; Q173-I197 VanDerWaalsContact O-CA 3.3Å; Q173-I197 WeakPolarHBondContact O-CA 3.26Å; R174-I197 HydrophobicContact CG-CG2 4.19Å; C175-I197 PolarHBondContact SG-N 3.06Å; C175-I197 PolarHBondContact SG-O 3.02Å; C175-I197 VanDerWaalsContact SG-O 3.38Å; L190-I197 PolarHBondContact N-O 3.25Å; L190-I197 PolarHBondContact O-N 2.91Å; L190-I197 VanDerWaalsContact O-O 3.1Å; I197-C199 PolarHBondContact O-N 2.96Å
198C85.5Confident68.3Low0 Ų054 Ų540%029%0.289CS..EExtended strand (participates in β ladder)trans-74.6117.9173.6-64.60000109.5P163 Y164 Q173 C175 S182 C183 Y187P163-C198 CarbonylContact C-O 3.56Å; P163-C198 WeakPolarHBondContact CA-O 3.43Å; Y164-C198 PolarHBondContact N-O 2.76Å; Q173-C198 PolarHBondContact O-N 2.99Å; C175-C198 VanDerWaalsContact CB-SG 3.57Å; S182-C198 PolarHBondContact O-SG 2.04Å; C183-C198 WeakPolarHBondContact CA-SG 3.39Å; C183-C198 HydrophobicContact CB-CB 3.81Å; C183-C198 WeakPolarHBondContact CB-SG 3.25Å; C183-C198 WeakPolarHBondContact SG-CA 3.41Å; C183-C198 WeakPolarHBondContact SG-CB 2.88Å; C183-C198 CovalentContact SG-SG 2.04Å; C183-C198 PolarHBondContact SG-SG 2.92Å; Y187-C198 HydrophobicContact CD1-CB 4.48Å
199C83.2Confident67.7Low0 Ų052.7 Ų52.70%028%0.282CS..EExtended strand (participates in β ladder)trans-118.8140.8-178.7-75.80000110C156 Q161 Y187 D188 L190 I197 S201C156-C199 WeakPolarHBondContact CA-SG 3.27Å; C156-C199 HydrophobicContact CB-CB 3.81Å; C156-C199 WeakPolarHBondContact CB-SG 3.01Å; C156-C199 WeakPolarHBondContact SG-CA 3.43Å; C156-C199 WeakPolarHBondContact SG-CB 3.12Å; C156-C199 CovalentContact SG-SG 2.03Å; C156-C199 PolarHBondContact SG-SG 2.87Å; Q161-C199 HydrophobicContact CB-CB 4.46Å; Y187-C199 CarbonylContact C-O 3.56Å; Y187-C199 VanDerWaalsContact CA-O 3.24Å; Y187-C199 WeakPolarHBondContact CA-O 2.98Å; D188-C199 PolarHBondContact N-O 2.88Å; D188-C199 PolarHBondContact O-N 3.29Å; L190-C199 HydrophobicContact CB-CB 4.12Å; L190-C199 HydrophobicContact CD1-CB 3.74Å; L190-C199 HydrophobicContact CG-CB 4.14Å; I197-C199 PolarHBondContact O-N 2.96Å; C199-S201 PolarHBondContact O-N 2.93Å
200E80.9Confident67.1Low66 Ų6653.9 Ų53.931%0.30829%0.289SS..EExtended strand (participates in β ladder)trans-51.3116-176.7-176171.7-152.500109.6Q161 R162 Y187 Q202Q161-E200 VanDerWaalsContact CD-O 3.31Å; Q161-E200 VanDerWaalsContact CG-O 3.28Å; Q161-E200 WeakPolarHBondContact CG-O 3.23Å; Q161-E200 PolarHBondContact NE2-O 2.03Å; R162-E200 WeakPolarHBondContact O-CB 3.43Å; R162-E200 PolarHBondContact O-N 3.04Å; Y187-E200 VanDerWaalsContact CD1-CA 3.48Å; Y187-E200 HydrophobicContact CD1-CB 4.29Å; Y187-E200 HydrophobicContact CE1-CB 3.97Å; E200-Q202 PolarHBondContact O-N 3.39Å
201S69.2Low66.1Low10 Ų1057.4 Ų57.47%0.0732%0.324CS..  trans-59.9116.7-173.5-176.50000107.6N186 D188 C199 R203 K204N186-S201 WeakPolarHBondContact O-CA 3.3Å; N186-S201 WeakPolarHBondContact O-CB 3.19Å; N186-S201 PolarHBondContact O-N 3.4Å; D188-S201 VanDerWaalsContact OD2-CA 3.32Å; D188-S201 WeakPolarHBondContact OD2-CA 3.33Å; D188-S201 WeakPolarHBondContact OD2-CB 2.93Å; D188-S201 PolarHBondContact OD2-OG 2.82Å; C199-S201 PolarHBondContact O-N 2.93Å; S201-R203 PolarHBondContact O-N 2.95Å; S201-R203 WeakPolarHBondContact OG-CB 3.41Å; S201-R203 WeakPolarHBondContact OG-CG 3.02Å; S201-R203 PolarHBondContact OG-N 3.19Å; S201-K204 PolarHBondContact O-N 3.46Å
202Q59.5Low65.3Low81 Ų8155.2 Ų55.238%0.37932%0.319SS..G310 helixtrans-63.83.5168.7-63.5-63.1-74.500110.8S160 Q161 E200 K204 G205S160-Q202 PolarHBondContact OG-OE1 2.76Å; Q161-Q202 HydrophobicContact CG-CG 4Å; E200-Q202 PolarHBondContact O-N 3.39Å; Q202-K204 PolarHBondContact O-N 3.22Å; Q202-G205 WeakPolarHBondContact O-CA 2.89Å; Q202-G205 PolarHBondContact O-N 3.25Å
203R54.8Low65.1Low156 Ų15655.4 Ų55.459%0.58932%0.319SS*.G310 helixtrans-67.4-12.2173.7-59.7-175-160.6-149.87.6114.6D188 S201 G205 L206D188-R203 IonicContact OD1-CZ 3.59Å; D188-R203 IonicContact OD1-NE 3.68Å; D188-R203 PolarHBondContact OD1-NE 3.07Å; D188-R203 IonicContact OD1-NH2 3.4Å; D188-R203 PolarHBondContact OD1-NH2 3.38Å; D188-R203 IonicContact OD2-NE 3.92Å; S201-R203 PolarHBondContact O-N 2.95Å; S201-R203 WeakPolarHBondContact OG-CB 3.41Å; S201-R203 WeakPolarHBondContact OG-CG 3.02Å; S201-R203 PolarHBondContact OG-N 3.19Å; R203-G205 PolarHBondContact O-N 3.39Å; R203-L206 HydrophobicContact CB-CB 4.12Å; R203-L206 HydrophobicContact CG-CB 4.42Å; R203-L206 HydrophobicContact CG-CD1 4.35Å; R203-L206 HydrophobicContact CG-CD2 4.09Å; R203-L206 WeakPolarHBondContact O-CB 3.24Å; R203-L206 PolarHBondContact O-N 3.43Å
204K48.3Very low65.4Low165 Ų16558.5 Ų58.572%0.71731%0.308SS*.G310 helixtrans-65.7-13.1161.7-87.4-172.1176.6-178.50113.3S201 Q202S201-K204 PolarHBondContact O-N 3.46Å; Q202-K204 PolarHBondContact O-N 3.22Å
205G46.8Very low66Low29 Ų2958.9 Ų58.930%0.29931%0.312SS..G310 helixtrans-101.11.6165.400000114.9Q202 R203 Q207 V208Q202-G205 WeakPolarHBondContact O-CA 2.89Å; Q202-G205 PolarHBondContact O-N 3.25Å; R203-G205 PolarHBondContact O-N 3.39Å; G205-Q207 PolarHBondContact O-N 3.18Å; G205-V208 WeakPolarHBondContact O-CB 3.42Å; G205-V208 WeakPolarHBondContact O-CG2 3Å; G205-V208 PolarHBondContact O-N 3.04Å
206L52Low66.5Low113 Ų11361.5 Ų61.559%0.59232%0.318SS*.THydrogen-bonded Turntrans-79.74.4-178.6-124.674.7000114.8R203R203-L206 HydrophobicContact CB-CB 4.12Å; R203-L206 HydrophobicContact CG-CB 4.42Å; R203-L206 HydrophobicContact CG-CD1 4.35Å; R203-L206 HydrophobicContact CG-CD2 4.09Å; R203-L206 WeakPolarHBondContact O-CB 3.24Å; R203-L206 PolarHBondContact O-N 3.43Å
207Q57.4Low66.3Low146 Ų14661.5 Ų61.568%0.68232%0.324SS*.THydrogen-bonded Turntrans-109.722170.9-148.7172.8-17.300111.5G205 S241 S243G205-Q207 PolarHBondContact O-N 3.18Å; Q207-S241 PolarHBondContact O-OG 3.03Å; Q207-S243 PolarHBondContact O-OG 2.02Å
208V67.6Low65.5Low8 Ų862.5 Ų62.55%0.04833%0.33CS..SBendtrans-69.5-41.1171.2168.90000110.9G205 P215 P224 S241 F248G205-V208 WeakPolarHBondContact O-CB 3.42Å; G205-V208 WeakPolarHBondContact O-CG2 3Å; G205-V208 PolarHBondContact O-N 3.04Å; V208-P215 HydrophobicContact CG1-CB 4.42Å; V208-P224 HydrophobicContact CG1-CB 4.3Å; V208-S241 VanDerWaalsContact CA-OG 3.32Å; V208-S241 WeakPolarHBondContact CA-OG 3.45Å; V208-S241 WeakPolarHBondContact O-CB 2.96Å; V208-S241 PolarHBondContact O-OG 3.3Å; V208-F248 HydrophobicContact CB-CD2 4.48Å; V208-F248 HydrophobicContact CG1-CB 3.27Å; V208-F248 HydrophobicContact CG1-CD1 3.64Å; V208-F248 HydrophobicContact CG1-CD2 3.32Å; V208-F248 HydrophobicContact CG1-CE1 4.22Å; V208-F248 HydrophobicContact CG1-CE2 3.97Å; V208-F248 HydrophobicContact CG1-CG 3.11Å; V208-F248 HydrophobicContact CG1-CZ 4.36Å; V208-F248 HydrophobicContact CG2-CE2 4.39Å; V208-F248 HydrophobicContact CG2-CZ 4.43Å
209C68.6Low64.1Low10 Ų1067.3 Ų67.37%0.06836%0.362CS..SBendtrans-107.6149.6176.8-63.10000111.1P215 C250C209-P215 WeakPolarHBondContact SG-CA 2.99Å; C209-C250 WeakPolarHBondContact CA-SG 3.08Å; C209-C250 HydrophobicContact CB-CB 3.74Å; C209-C250 WeakPolarHBondContact CB-SG 3.06Å; C209-C250 WeakPolarHBondContact SG-CA 3.03Å; C209-C250 WeakPolarHBondContact SG-CB 2.98Å; C209-C250 CovalentContact SG-SG 2.02Å; C209-C250 PolarHBondContact SG-SG 2.81Å
210P67.7Low62.9Low56 Ų5678.4 Ų78.436%0.36440%0.404SS..  trans-58.7151.9174.923.6-32.8000110.8G212 S213 V239P210-G212 PolarHBondContact O-N 2.02Å; P210-G212 VanDerWaalsContact O-N 3.11Å; P210-S213 PolarHBondContact O-N 3.02Å; P210-V239 HydrophobicContact CG-CG1 4.14Å
211A57Low62Low114 Ų11479.9 Ų79.994%0.94242%0.417SS*.THydrogen-bonded Turntrans-51.3121.5175.800000109.6
212G55.2Low61.4Low28 Ų2883.7 Ų83.729%0.28944%0.437SS..THydrogen-bonded Turntrans118.4-45.9-171.200000113P210 R265P210-G212 PolarHBondContact O-N 2.02Å; P210-G212 VanDerWaalsContact O-N 3.11Å; G212-R265 PolarHBondContact O-NH2 3.21Å
213S65.2Low61.6Low14 Ų1481.7 Ų81.710%0.09843%0.434CS..  trans-94152.6-174.7-66.40000112.6P210 S251P210-S213 PolarHBondContact O-N 3.02Å; S213-S251 WeakPolarHBondContact CB-O 3.31Å; S213-S251 PolarHBondContact OG-O 3.27Å
214R68.5Low62.4Low139 Ų13976.3 Ų76.353%0.52542%0.419SS..  trans-114.7138.9176.8-65.7175.469.7163.70.7110.8C250 S251R214-C250 CarbonylContact O-C 3.57Å; R214-C250 WeakPolarHBondContact O-CA 3.48Å; R214-S251 PolarHBondContact O-N 2.84Å
215P73.9Confident63.9Low31 Ų3170.3 Ų70.320%0.20140%0.396CS..BIsolated β-bridgetrans-66.6140.917526-31.8000110.9V208 C209 V217 P224 C249V208-P215 HydrophobicContact CG1-CB 4.42Å; C209-P215 WeakPolarHBondContact SG-CA 2.99Å; P215-V217 PolarHBondContact O-N 2.86Å; P215-P224 HydrophobicContact CB-CB 3.87Å; P215-P224 HydrophobicContact CB-CG 4.17Å; P215-P224 HydrophobicContact CG-CG 4.37Å; P215-C249 CarbonylContact C-O 3.58Å; P215-C249 VanDerWaalsContact CA-O 3.29Å; P215-C249 WeakPolarHBondContact CA-O 3.5Å
216Y74.2Confident65.7Low65 Ų6577.2 Ų77.226%0.25541%0.414SS..PPolyproline II helixtrans-69118.8164.8-178.7-112.8000107.5P224 V225 P233 Y236 C249Y216-P224 CarbonylContact O-C 3.56Å; Y216-P224 WeakPolarHBondContact O-CA 3.47Å; Y216-V225 HydrophobicContact CD1-CB 3.74Å; Y216-V225 HydrophobicContact CD1-CG1 4.37Å; Y216-V225 HydrophobicContact CD1-CG2 3.38Å; Y216-V225 HydrophobicContact CE1-CB 4.47Å; Y216-V225 HydrophobicContact CE1-CG2 3.73Å; Y216-V225 HydrophobicContact CG-CG2 4.49Å; Y216-V225 PolarHBondContact O-N 3.03Å; Y216-P233 HydrophobicContact CD1-CG 3.66Å; Y216-P233 HydrophobicContact CD2-CG 3.94Å; Y216-P233 HydrophobicContact CE1-CG 3.48Å; Y216-P233 VanDerWaalsContact CE1-CG 3.48Å; Y216-P233 HydrophobicContact CE2-CB 4.28Å; Y216-P233 HydrophobicContact CE2-CG 3.75Å; Y216-P233 HydrophobicContact CG-CG 3.92Å; Y216-Y236 VanDerWaalsContact CA-CE1 3.44Å; Y216-Y236 VanDerWaalsContact CB-CD1 3.47Å; Y216-Y236 HydrophobicContact CD2-CD1 4.49Å; Y216-Y236 HydrophobicContact CD2-CD2 4.04Å; Y216-Y236 HydrophobicContact CD2-CE1 4.16Å; Y216-Y236 AromaticContact CD2-CE2 3.69Å; Y216-Y236 HydrophobicContact CD2-CE2 3.69Å; Y216-Y236 HydrophobicContact CD2-CG 4.44Å; Y216-Y236 AromaticContact CD2-CZ 3.75Å; Y216-Y236 HydrophobicContact CE2-CE2 4.5Å; Y216-Y236 HydrophobicContact CG-CD1 4.4Å; Y216-Y236 HydrophobicContact CG-CD2 4.49Å; Y216-Y236 HydrophobicContact CG-CE1 4.36Å; Y216-Y236 HydrophobicContact CG-CE2 4.47Å; Y216-Y236 HydrophobicContact CG-CG 4.48Å; Y216-C249 PolarHBondContact N-O 2.97Å
217V73.6Confident67.1Low61 Ų6172.2 Ų72.237%0.3739%0.388SS..BIsolated β-bridgetrans-98.8123.7179.6-179.90000107.9P215 N222 A223P215-V217 PolarHBondContact O-N 2.86Å; V217-N222 VanDerWaalsContact CG1-CA 3.48Å; V217-N222 HydrophobicContact CG1-CB 4.38Å; V217-N222 WeakPolarHBondContact CG1-O 3.42Å; V217-A223 WeakPolarHBondContact CA-O 3.47Å
218S66.4Low68.2Low20 Ų2070.9 Ų70.914%0.1439%0.39CS..PPolyproline II helixtrans-63.6126.5177167.80000109.4R220 T221 N222 A223S218-R220 PolarHBondContact O-N 2.88Å; S218-R220 VanDerWaalsContact O-N 3.13Å; S218-R220 PolarHBondContact OG-N 3.14Å; S218-T221 VanDerWaalsContact CB-OG1 3.29Å; S218-T221 WeakPolarHBondContact CB-OG1 3.32Å; S218-T221 PolarHBondContact O-N 3.48Å; S218-T221 PolarHBondContact OG-N 3.27Å; S218-T221 PolarHBondContact OG-OG1 3.04Å; S218-N222 VanDerWaalsContact O-CA 3.29Å; S218-N222 WeakPolarHBondContact O-CA 3.45Å; S218-N222 PolarHBondContact O-N 2.98Å; S218-A223 PolarHBondContact N-O 3.02Å
219P56.8Low68.4Low102 Ų10273 Ų7366%0.66241%0.413SS*.THydrogen-bonded Turntrans-64.4-17.2176.924.3-31.7000112.8
220R56.3Low68.3Low233 Ų23380.2 Ų80.288%0.87945%0.451SS*.THydrogen-bonded Turntrans-83.6-39.6177-78.7-169.2-94-128.7-0.8113.5S218S218-R220 PolarHBondContact O-N 2.88Å; S218-R220 VanDerWaalsContact O-N 3.13Å; S218-R220 PolarHBondContact OG-N 3.14Å
221T62.2Low68.9Low97 Ų9787.4 Ų87.460%0.59547%0.471SS*.THydrogen-bonded Turntrans-111.5-9.2-172.158.60000113.2S218 A223S218-T221 VanDerWaalsContact CB-OG1 3.29Å; S218-T221 WeakPolarHBondContact CB-OG1 3.32Å; S218-T221 PolarHBondContact O-N 3.48Å; S218-T221 PolarHBondContact OG-N 3.27Å; S218-T221 PolarHBondContact OG-OG1 3.04Å; T221-A223 PolarHBondContact O-N 3.38Å
222N57.1Low70Confident89 Ų8983.4 Ų83.448%0.47644%0.436SS..  trans49.725.4-170.4-73.1-54.9000113.7V217 S218V217-N222 VanDerWaalsContact CG1-CA 3.48Å; V217-N222 HydrophobicContact CG1-CB 4.38Å; V217-N222 WeakPolarHBondContact CG1-O 3.42Å; S218-N222 VanDerWaalsContact O-CA 3.29Å; S218-N222 WeakPolarHBondContact O-CA 3.45Å; S218-N222 PolarHBondContact O-N 2.98Å
223A63.4Low71.2Confident40 Ų4084.2 Ų84.233%0.33144%0.436SS..SBendtrans-109.8148.817800000110.9V217 S218 T221 V225V217-A223 WeakPolarHBondContact CA-O 3.47Å; S218-A223 PolarHBondContact N-O 3.02Å; T221-A223 PolarHBondContact O-N 3.38Å; A223-V225 PolarHBondContact O-N 2.86Å
224P71.4Confident71.8Confident42 Ų4289.6 Ų89.627%0.27347%0.473SS..BIsolated β-bridgetrans-51.8125.2168.1-27.336.3000111.1V208 P215 Y216 R226 F248V208-P224 HydrophobicContact CG1-CB 4.3Å; P215-P224 HydrophobicContact CB-CB 3.87Å; P215-P224 HydrophobicContact CB-CG 4.17Å; P215-P224 HydrophobicContact CG-CG 4.37Å; Y216-P224 CarbonylContact O-C 3.56Å; Y216-P224 WeakPolarHBondContact O-CA 3.47Å; P224-R226 PolarHBondContact O-N 3.29Å; P224-F248 HydrophobicContact CB-CD1 3.56Å; P224-F248 HydrophobicContact CB-CE1 3.83Å
225V80Confident71.9Confident39 Ų3985 Ų8524%0.23647%0.469CS..PPolyproline II helixtrans-73.3119.9-179.4173.80000109.5Y216 A223 F248 C249Y216-V225 HydrophobicContact CD1-CB 3.74Å; Y216-V225 HydrophobicContact CD1-CG1 4.37Å; Y216-V225 HydrophobicContact CD1-CG2 3.38Å; Y216-V225 HydrophobicContact CE1-CB 4.47Å; Y216-V225 HydrophobicContact CE1-CG2 3.73Å; Y216-V225 HydrophobicContact CG-CG2 4.49Å; Y216-V225 PolarHBondContact O-N 3.03Å; A223-V225 PolarHBondContact O-N 2.86Å; V225-F248 VanDerWaalsContact O-CA 3.31Å; V225-F248 WeakPolarHBondContact O-CA 3.43Å; V225-C249 PolarHBondContact O-N 3.31Å
226R84.4Confident72.1Confident175 Ų17587 Ų8766%0.6647%0.473SS*.BIsolated β-bridgetrans-71136.6169.6-62.8176.579.6-173.44.9109P224 S246 Y247 F248P224-R226 PolarHBondContact O-N 3.29Å; R226-S246 PolarHBondContact NH2-OG 2.95Å; R226-Y247 CarbonylContact C-O 3.55Å; R226-Y247 WeakPolarHBondContact CA-O 3Å; R226-F248 HydrophobicContact CG-CD1 3.94Å; R226-F248 HydrophobicContact CG-CE1 3.46Å; R226-F248 VanDerWaalsContact CG-CE1 3.46Å; R226-F248 HydrophobicContact CG-CZ 3.86Å
227C82.9Confident72.4Confident7 Ų789.4 Ų89.45%0.04748%0.482CS..  trans-117.6151.5176.451.90000110.6C238 Y247 F248C227-C238 HydrophobicContact CB-CB 3.88Å; C227-C238 WeakPolarHBondContact CB-SG 3.12Å; C227-C238 WeakPolarHBondContact SG-CA 2.79Å; C227-C238 WeakPolarHBondContact SG-CB 2.98Å; C227-C238 CovalentContact SG-SG 2.02Å; C227-C238 PolarHBondContact SG-SG 3.29Å; C227-Y247 PolarHBondContact N-O 2.85Å; C227-Y247 WeakPolarHBondContact O-CB 3.42Å; C227-Y247 VanDerWaalsContact SG-C 3.55Å; C227-F248 VanDerWaalsContact SG-CA 3.54Å; C227-F248 PolarHBondContact SG-N 3.46Å; C227-F248 VanDerWaalsContact SG-N 3.38Å; C227-F248 PolarHBondContact SG-O 3.48Å
228T80Confident73Confident118 Ų11887.9 Ų87.972%0.72447%0.474SS*.SBendtrans-128.6106.5170.849.10000106.7
229G71.7Confident73.7Confident52 Ų5288.1 Ų88.154%0.53647%0.474SS..SBendtrans77.1-145.3-169.900000113.2R231 C238G229-R231 VanDerWaalsContact C-N 3.35Å; G229-R231 PolarHBondContact O-N 3.4Å; G229-C238 WeakPolarHBondContact O-CB 3.49Å; G229-C238 PolarHBondContact O-SG 2.91Å
230N66.6Low74.8Confident163 Ų16388.4 Ų88.487%0.87246%0.463SS*.SBendtrans-90.121.3-172.8-68.8-19.4000115C232N230-C232 PolarHBondContact O-N 2.97Å; N230-C232 VanDerWaalsContact O-N 3.08Å
231R79.4Confident75.7Confident207 Ų20777.4 Ų77.478%0.78142%0.422SS*.  trans-8579.3-178.5-68.1-174.3-175.91722111.7G229 C249G229-R231 VanDerWaalsContact C-N 3.35Å; G229-R231 PolarHBondContact O-N 3.4Å; R231-C249 PolarHBondContact O-SG 2.79Å
232C80.4Confident76.1Confident29 Ų2978.6 Ų78.620%0.19643%0.428CS..  trans-127.8150.2169.3-69.40000111N230 Y236 C249N230-C232 PolarHBondContact O-N 2.97Å; N230-C232 VanDerWaalsContact O-N 3.08Å; C232-Y236 VanDerWaalsContact CB-O 3.28Å; C232-Y236 WeakPolarHBondContact CB-O 3.4Å; C232-C249 WeakPolarHBondContact CA-SG 3.19Å; C232-C249 HydrophobicContact CB-CB 3.83Å; C232-C249 WeakPolarHBondContact CB-SG 3.31Å; C232-C249 WeakPolarHBondContact SG-CA 2.99Å; C232-C249 WeakPolarHBondContact SG-CB 3.33Å; C232-C249 CovalentContact SG-SG 2.04Å; C232-C249 PolarHBondContact SG-SG 3.36Å
233P81.6Confident76.4Confident46 Ų4677.4 Ų77.430%0.29943%0.427SS..  trans-60157.6172.9-18.930.5000111.7Y216 G235 Y236Y216-P233 HydrophobicContact CD1-CG 3.66Å; Y216-P233 HydrophobicContact CD2-CG 3.94Å; Y216-P233 HydrophobicContact CE1-CG 3.48Å; Y216-P233 VanDerWaalsContact CE1-CG 3.48Å; Y216-P233 HydrophobicContact CE2-CB 4.28Å; Y216-P233 HydrophobicContact CE2-CG 3.75Å; Y216-P233 HydrophobicContact CG-CG 3.92Å; P233-G235 PolarHBondContact O-N 3.29Å; P233-Y236 HydrophobicContact CB-CD2 4.45Å; P233-Y236 WeakPolarHBondContact O-CB 3.45Å; P233-Y236 PolarHBondContact O-N 2.79Å
234S76.3Confident76.5Confident126 Ų12677.7 Ų77.788%0.88143%0.426SS*.THydrogen-bonded Turntrans-49.5131174.6-54.50000111.4
235G71.9Confident76.7Confident42 Ų4285.6 Ų85.643%0.43345%0.451SS..THydrogen-bonded Turntrans890.4-175.400000115.4P233 S251 S252P233-G235 PolarHBondContact O-N 3.29Å; G235-S251 WeakPolarHBondContact O-CA 3.5Å; G235-S252 PolarHBondContact O-N 2.04Å; G235-S252 PolarHBondContact O-OG 2.02Å
236Y78.1Confident76.7Confident74 Ų7484.6 Ų84.629%0.2945%0.446SS..EExtended strand (participates in β ladder)trans-126.1143176.8-63.9-100.3000111.2Y216 C232 P233 C250 S251Y216-Y236 VanDerWaalsContact CA-CE1 3.44Å; Y216-Y236 VanDerWaalsContact CB-CD1 3.47Å; Y216-Y236 HydrophobicContact CD2-CD1 4.49Å; Y216-Y236 HydrophobicContact CD2-CD2 4.04Å; Y216-Y236 HydrophobicContact CD2-CE1 4.16Å; Y216-Y236 AromaticContact CD2-CE2 3.69Å; Y216-Y236 HydrophobicContact CD2-CE2 3.69Å; Y216-Y236 HydrophobicContact CD2-CG 4.44Å; Y216-Y236 AromaticContact CD2-CZ 3.75Å; Y216-Y236 HydrophobicContact CE2-CE2 4.5Å; Y216-Y236 HydrophobicContact CG-CD1 4.4Å; Y216-Y236 HydrophobicContact CG-CD2 4.49Å; Y216-Y236 HydrophobicContact CG-CE1 4.36Å; Y216-Y236 HydrophobicContact CG-CE2 4.47Å; Y216-Y236 HydrophobicContact CG-CG 4.48Å; C232-Y236 VanDerWaalsContact CB-O 3.28Å; C232-Y236 WeakPolarHBondContact CB-O 3.4Å; P233-Y236 HydrophobicContact CB-CD2 4.45Å; P233-Y236 WeakPolarHBondContact O-CB 3.45Å; P233-Y236 PolarHBondContact O-N 2.79Å; Y236-C250 CarbonylContact C-O 3.47Å; Y236-C250 VanDerWaalsContact CA-O 3.32Å; Y236-C250 WeakPolarHBondContact CA-O 3Å; Y236-C250 VanDerWaalsContact CD1-C 3.49Å; Y236-S251 VanDerWaalsContact CD1-N 3.26Å
237R80.8Confident76.7Confident115 Ų11582.2 Ų82.243%0.43444%0.438SS..EExtended strand (participates in β ladder)trans-115.7149.4173.158.8171.2-176.3-179.1-1.6110.4V239 C250 S252 S254R237-V239 HydrophobicContact CG-CG2 3.78Å; R237-V239 PolarHBondContact O-N 2.77Å; R237-C250 WeakPolarHBondContact CG-O 3.29Å; R237-C250 PolarHBondContact N-O 3.46Å; R237-C250 PolarHBondContact O-N 3.24Å; R237-S252 PolarHBondContact N-OG 3.25Å; R237-S254 PolarHBondContact NH2-OG 2.72Å
238C85.3Confident76.7Confident30 Ų3082.8 Ų82.820%0.20344%0.439CS..EExtended strand (participates in β ladder)trans-76.7115.9176.6-169.60000109.8C227 G229C227-C238 HydrophobicContact CB-CB 3.88Å; C227-C238 WeakPolarHBondContact CB-SG 3.12Å; C227-C238 WeakPolarHBondContact SG-CA 2.79Å; C227-C238 WeakPolarHBondContact SG-CB 2.98Å; C227-C238 CovalentContact SG-SG 2.02Å; C227-C238 PolarHBondContact SG-SG 3.29Å; G229-C238 WeakPolarHBondContact O-CB 3.49Å; G229-C238 PolarHBondContact O-SG 2.91Å
239V81.8Confident76.8Confident24 Ų2477.2 Ų77.215%0.14541%0.405CS..EExtended strand (participates in β ladder)trans-120.5137.5-178.1-176.10000109.8P210 R237 S241 Y247 F248 C250P210-V239 HydrophobicContact CG-CG1 4.14Å; R237-V239 HydrophobicContact CG-CG2 3.78Å; R237-V239 PolarHBondContact O-N 2.77Å; V239-S241 PolarHBondContact O-N 2.8Å; V239-Y247 WeakPolarHBondContact O-CA 3.45Å; V239-F248 PolarHBondContact N-O 3.41Å; V239-F248 PolarHBondContact O-N 2.89Å; V239-C250 HydrophobicContact CB-CB 4.02Å; V239-C250 HydrophobicContact CG2-CB 3.66Å
240Y80.2Confident77.2Confident109 Ų10974.8 Ų74.843%0.42738%0.38SS..EExtended strand (participates in β ladder)trans-73.8122.1173.7-173.8-104000110.5V242 Y247Y240-V242 HydrophobicContact CD1-CG2 4.35Å; Y240-V242 HydrophobicContact CE1-CG2 4.44Å; Y240-Y247 HydrophobicContact CD2-CD1 4.22Å; Y240-Y247 AromaticContact CD2-CD2 3.9Å; Y240-Y247 HydrophobicContact CD2-CD2 3.9Å; Y240-Y247 HydrophobicContact CD2-CE1 4.01Å; Y240-Y247 AromaticContact CD2-CE2 3.65Å; Y240-Y247 HydrophobicContact CD2-CE2 3.65Å; Y240-Y247 HydrophobicContact CD2-CG 4.17Å; Y240-Y247 AromaticContact CD2-CZ 3.7Å; Y240-Y247 HydrophobicContact CE2-CE2 4.21Å; Y240-Y247 HydrophobicContact CG-CE1 4.32Å
241S73.6Confident77.7Confident2 Ų268 Ų681%0.01435%0.345CS..EExtended strand (participates in β ladder)trans-88.9114.9171.2179.80000110.2Q207 V208 V239 S243 S244 R245 S246Q207-S241 PolarHBondContact O-OG 3.03Å; V208-S241 VanDerWaalsContact CA-OG 3.32Å; V208-S241 WeakPolarHBondContact CA-OG 3.45Å; V208-S241 WeakPolarHBondContact O-CB 2.96Å; V208-S241 PolarHBondContact O-OG 3.3Å; V239-S241 PolarHBondContact O-N 2.8Å; S241-S243 VanDerWaalsContact C-N 3.26Å; S241-S243 PolarHBondContact O-N 2.91Å; S241-S243 PolarHBondContact OG-N 3.46Å; S241-S243 PolarHBondContact OG-OG 2.78Å; S241-S244 WeakPolarHBondContact CB-OG 3.41Å; S241-S244 PolarHBondContact OG-N 3.5Å; S241-S244 PolarHBondContact OG-OG 2.83Å; S241-R245 WeakPolarHBondContact O-CA 3.31Å; S241-R245 PolarHBondContact O-N 3.2Å; S241-S246 WeakPolarHBondContact CB-O 3.21Å; S241-S246 PolarHBondContact N-O 2.94Å; S241-S246 PolarHBondContact O-N 2.8Å
242V70.3Confident77Confident122 Ų12260.3 Ų60.374%0.73932%0.323SS*.THydrogen-bonded Turntrans-63.4-36.5172.6-176.10000111Y240 S244Y240-V242 HydrophobicContact CD1-CG2 4.35Å; Y240-V242 HydrophobicContact CE1-CG2 4.44Å; V242-S244 PolarHBondContact O-N 3.18Å
243S63.4Low75.7Confident64 Ų6464 Ų6445%0.44834%0.341SS..THydrogen-bonded Turntrans-71.3-30.7-17667.50000113.5Q207 S241Q207-S243 PolarHBondContact O-OG 2.02Å; S241-S243 VanDerWaalsContact C-N 3.26Å; S241-S243 PolarHBondContact O-N 2.91Å; S241-S243 PolarHBondContact OG-N 3.46Å; S241-S243 PolarHBondContact OG-OG 2.78Å
244S67.2Low73.9Confident45 Ų4564.3 Ų64.332%0.31534%0.344SS..THydrogen-bonded Turntrans-114.96.9-176.556.10000113.6S241 V242 S246 F248S241-S244 WeakPolarHBondContact CB-OG 3.41Å; S241-S244 PolarHBondContact OG-N 3.5Å; S241-S244 PolarHBondContact OG-OG 2.83Å; V242-S244 PolarHBondContact O-N 3.18Å; S244-S246 WeakPolarHBondContact O-CB 3.44Å; S244-S246 PolarHBondContact O-N 3.32Å; S244-S246 VanDerWaalsContact O-N 3.1Å; S244-F248 WeakPolarHBondContact OG-CE2 3.02Å
245R75.3Confident72.4Confident209 Ų20965.4 Ų65.479%0.78934%0.335SS*.THydrogen-bonded Turntrans45.941.3179-62-177.8179-172.9-0.9112.5S241S241-R245 WeakPolarHBondContact O-CA 3.31Å; S241-R245 PolarHBondContact O-N 3.2Å
246S80Confident70.7Confident18 Ų1867 Ų6713%0.12635%0.352CS..EExtended strand (participates in β ladder)trans-154.5156.1-173.6-82.90000110.7R226 S241 S244 F248R226-S246 PolarHBondContact NH2-OG 2.95Å; S241-S246 WeakPolarHBondContact CB-O 3.21Å; S241-S246 PolarHBondContact N-O 2.94Å; S241-S246 PolarHBondContact O-N 2.8Å; S244-S246 WeakPolarHBondContact O-CB 3.44Å; S244-S246 PolarHBondContact O-N 3.32Å; S244-S246 VanDerWaalsContact O-N 3.1Å; S246-F248 VanDerWaalsContact CB-CE2 3.43Å; S246-F248 VanDerWaalsContact O-CD2 3.31Å; S246-F248 WeakPolarHBondContact O-CD2 3.33Å
247Y83.8Confident69Low125 Ų12565.1 Ų65.149%0.4936%0.355SS..EExtended strand (participates in β ladder)trans-88.1134.5177.7-74.7-87.9000110.7R226 C227 V239 Y240R226-Y247 CarbonylContact C-O 3.55Å; R226-Y247 WeakPolarHBondContact CA-O 3Å; C227-Y247 PolarHBondContact N-O 2.85Å; C227-Y247 WeakPolarHBondContact O-CB 3.42Å; C227-Y247 VanDerWaalsContact SG-C 3.55Å; V239-Y247 WeakPolarHBondContact O-CA 3.45Å; Y240-Y247 HydrophobicContact CD2-CD1 4.22Å; Y240-Y247 AromaticContact CD2-CD2 3.9Å; Y240-Y247 HydrophobicContact CD2-CD2 3.9Å; Y240-Y247 HydrophobicContact CD2-CE1 4.01Å; Y240-Y247 AromaticContact CD2-CE2 3.65Å; Y240-Y247 HydrophobicContact CD2-CE2 3.65Å; Y240-Y247 HydrophobicContact CD2-CG 4.17Å; Y240-Y247 AromaticContact CD2-CZ 3.7Å; Y240-Y247 HydrophobicContact CE2-CE2 4.21Å; Y240-Y247 HydrophobicContact CG-CE1 4.32Å
248F83.2Confident67.7Low19 Ų1964.6 Ų64.68%0.08336%0.364CS..EExtended strand (participates in β ladder)trans-135.3149.8179.3-66.5-96.5000112.1V208 P224 V225 R226 C227 V239 S244 S246 C250V208-F248 HydrophobicContact CB-CD2 4.48Å; V208-F248 HydrophobicContact CG1-CB 3.27Å; V208-F248 HydrophobicContact CG1-CD1 3.64Å; V208-F248 HydrophobicContact CG1-CD2 3.32Å; V208-F248 HydrophobicContact CG1-CE1 4.22Å; V208-F248 HydrophobicContact CG1-CE2 3.97Å; V208-F248 HydrophobicContact CG1-CG 3.11Å; V208-F248 HydrophobicContact CG1-CZ 4.36Å; V208-F248 HydrophobicContact CG2-CE2 4.39Å; V208-F248 HydrophobicContact CG2-CZ 4.43Å; P224-F248 HydrophobicContact CB-CD1 3.56Å; P224-F248 HydrophobicContact CB-CE1 3.83Å; V225-F248 VanDerWaalsContact O-CA 3.31Å; V225-F248 WeakPolarHBondContact O-CA 3.43Å; R226-F248 HydrophobicContact CG-CD1 3.94Å; R226-F248 HydrophobicContact CG-CE1 3.46Å; R226-F248 VanDerWaalsContact CG-CE1 3.46Å; R226-F248 HydrophobicContact CG-CZ 3.86Å; C227-F248 VanDerWaalsContact SG-CA 3.54Å; C227-F248 PolarHBondContact SG-N 3.46Å; C227-F248 VanDerWaalsContact SG-N 3.38Å; C227-F248 PolarHBondContact SG-O 3.48Å; V239-F248 PolarHBondContact N-O 3.41Å; V239-F248 PolarHBondContact O-N 2.89Å; S244-F248 WeakPolarHBondContact OG-CE2 3.02Å; S246-F248 VanDerWaalsContact CB-CE2 3.43Å; S246-F248 VanDerWaalsContact O-CD2 3.31Å; S246-F248 WeakPolarHBondContact O-CD2 3.33Å; F248-C250 PolarHBondContact O-N 2.83Å
249C82.1Confident66.4Low1 Ų167.9 Ų67.91%0.00738%0.38CS..EExtended strand (participates in β ladder)trans-71.9116.2173.2-69.10000109.6P215 Y216 V225 R231 C232P215-C249 CarbonylContact C-O 3.58Å; P215-C249 VanDerWaalsContact CA-O 3.29Å; P215-C249 WeakPolarHBondContact CA-O 3.5Å; Y216-C249 PolarHBondContact N-O 2.97Å; V225-C249 PolarHBondContact O-N 3.31Å; R231-C249 PolarHBondContact O-SG 2.79Å; C232-C249 WeakPolarHBondContact CA-SG 3.19Å; C232-C249 HydrophobicContact CB-CB 3.83Å; C232-C249 WeakPolarHBondContact CB-SG 3.31Å; C232-C249 WeakPolarHBondContact SG-CA 2.99Å; C232-C249 WeakPolarHBondContact SG-CB 3.33Å; C232-C249 CovalentContact SG-SG 2.04Å; C232-C249 PolarHBondContact SG-SG 3.36Å
250C80.5Confident65.3Low0 Ų066.9 Ų66.90%037%0.374CS..EExtended strand (participates in β ladder)trans-120.1138-178.6-66.60000109.7C209 R214 Y236 R237 V239 F248 S252C209-C250 WeakPolarHBondContact CA-SG 3.08Å; C209-C250 HydrophobicContact CB-CB 3.74Å; C209-C250 WeakPolarHBondContact CB-SG 3.06Å; C209-C250 WeakPolarHBondContact SG-CA 3.03Å; C209-C250 WeakPolarHBondContact SG-CB 2.98Å; C209-C250 CovalentContact SG-SG 2.02Å; C209-C250 PolarHBondContact SG-SG 2.81Å; R214-C250 CarbonylContact O-C 3.57Å; R214-C250 WeakPolarHBondContact O-CA 3.48Å; Y236-C250 CarbonylContact C-O 3.47Å; Y236-C250 VanDerWaalsContact CA-O 3.32Å; Y236-C250 WeakPolarHBondContact CA-O 3Å; Y236-C250 VanDerWaalsContact CD1-C 3.49Å; R237-C250 WeakPolarHBondContact CG-O 3.29Å; R237-C250 PolarHBondContact N-O 3.46Å; R237-C250 PolarHBondContact O-N 3.24Å; V239-C250 HydrophobicContact CB-CB 4.02Å; V239-C250 HydrophobicContact CG2-CB 3.66Å; F248-C250 PolarHBondContact O-N 2.83Å; C250-S252 PolarHBondContact O-N 3.21Å
251S76.6Confident64.7Low22 Ų2261.9 Ų61.915%0.15436%0.355CS..EExtended strand (participates in β ladder)trans-55.1128.7-179.7171.50000109.8S213 R214 G235 Y236 D253S213-S251 WeakPolarHBondContact CB-O 3.31Å; S213-S251 PolarHBondContact OG-O 3.27Å; R214-S251 PolarHBondContact O-N 2.84Å; G235-S251 WeakPolarHBondContact O-CA 3.5Å; Y236-S251 VanDerWaalsContact CD1-N 3.26Å; S251-D253 PolarHBondContact O-N 3.13Å
252S63.9Low64.2Low45 Ų4565.9 Ų65.932%0.31538%0.381SS..SBendtrans-67.1-15.8-177.4-56.30000112.3G235 R237 C250 S254G235-S252 PolarHBondContact O-N 2.04Å; G235-S252 PolarHBondContact O-OG 2.02Å; R237-S252 PolarHBondContact N-OG 3.25Å; C250-S252 PolarHBondContact O-N 3.21Å; S252-S254 PolarHBondContact O-N 3.28Å
253D53.5Low63.9Low106 Ų10666.5 Ų66.557%0.56738%0.376SS*.  trans-85.183.5-172.9-55.7-33.5000110.7S251 H255S251-D253 PolarHBondContact O-N 3.13Å; D253-H255 PolarHBondContact O-N 3.33Å
254S45.1Very low64Low53 Ų5364.5 Ų64.537%0.37137%0.366SS..  trans-83.625.7169.6-45.30000112.1R237 S252R237-S254 PolarHBondContact NH2-OG 2.72Å; S252-S254 PolarHBondContact O-N 3.28Å
255H43Very low64.1Low148 Ų14869.3 Ų69.369%0.68538%0.377SS*.  trans-132114.5-170.2-64.689000111.3D253D253-H255 PolarHBondContact O-N 3.33Å
256G36.7Very low63.9Low76 Ų7660 Ų6078%0.78434%0.343SS*.THydrogen-bonded Turntrans-53.6140.7166.100000110.5
257G43.4Very low63.4Low35 Ų3562.7 Ų62.736%0.36135%0.351SS..THydrogen-bonded Turntrans127.6-15.5168.600000117.1
258V53Low62.7Low104 Ų10459.9 Ų59.963%0.6334%0.34SS*.SBendtrans-101.5-12.6-166.8-152.60000115G260V258-G260 PolarHBondContact O-N 2.9Å
259N57.4Low61.6Low99 Ų9964.3 Ų64.353%0.52936%0.357SS..SBendtrans-9338.5174.4-73.5-49000112.6C261 P266 Y268 Q301N259-C261 VanDerWaalsContact C-N 3.3Å; N259-C261 PolarHBondContact O-N 2.87Å; N259-P266 HydrophobicContact CB-CG 3.69Å; N259-P266 WeakPolarHBondContact O-CG 3.34Å; N259-Y268 VanDerWaalsContact CB-OH 3.26Å; N259-Y268 WeakPolarHBondContact CB-OH 3.44Å; N259-Y268 VanDerWaalsContact CG-OH 3.26Å; N259-Q301 PolarHBondContact O-NE2 2.71Å
260G60.1Low60.1Low3 Ų369.2 Ų69.23%0.03139%0.389CS..SBendtrans74.312.2171.500000116.2V258 S294 Q301V258-G260 PolarHBondContact O-N 2.9Å; G260-S294 WeakPolarHBondContact CA-OG 3.26Å; G260-S294 WeakPolarHBondContact O-CA 3.44Å; G260-S294 WeakPolarHBondContact O-CB 3.16Å; G260-S294 PolarHBondContact O-OG 2.93Å; G260-Q301 PolarHBondContact O-NE2 3.25Å
261C66.7Low58.6Low3 Ų375.2 Ų75.22%0.0242%0.421CS..  trans-112.9122.1169.6-71.40000108.3N259 Q263 P266 Q301 C303N259-C261 VanDerWaalsContact C-N 3.3Å; N259-C261 PolarHBondContact O-N 2.87Å; C261-Q263 PolarHBondContact O-N 3.25Å; C261-P266 WeakPolarHBondContact SG-CA 3.02Å; C261-P266 VanDerWaalsContact SG-N 3.39Å; C261-Q301 PolarHBondContact SG-NE2 3.04Å; C261-C303 VanDerWaalsContact CA-SG 3.54Å; C261-C303 HydrophobicContact CB-CB 3.66Å; C261-C303 WeakPolarHBondContact CB-SG 3.35Å; C261-C303 VanDerWaalsContact SG-CA 3.51Å; C261-C303 WeakPolarHBondContact SG-CB 3.47Å; C261-C303 CovalentContact SG-SG 2.01Å; C261-C303 PolarHBondContact SG-SG 3.04Å
262P63.7Low57.6Low86 Ų8677.9 Ų77.956%0.55844%0.437SS*.SBendtrans-64.9-30.3-179.125.5-33.1000111.9I292P262-I292 VanDerWaalsContact CD-CG2 3.5Å; P262-I292 HydrophobicContact CG-CG2 3.46Å; P262-I292 VanDerWaalsContact CG-CG2 3.46Å
263Q63.1Low57.3Low135 Ų13580.8 Ų80.863%0.63145%0.448SS*.SBendtrans-136.2140170.2-66.8-174.4-14.600109.6C261C261-Q263 PolarHBondContact O-N 3.25Å
264G65.6Low57.8Low23 Ų2382.5 Ų82.524%0.23745%0.451CS..SBendtrans79.5-154.118000000114.9S304G264-S304 VanDerWaalsContact CA-OG 3.25Å; G264-S304 WeakPolarHBondContact CA-OG 3.49Å
265R69.7Low59Low146 Ų14681.1 Ų81.155%0.55144%0.441SS*.  trans-124.2136.6-173.5-63.5178.5174.5-129.1-12.5110G212 Y289 C303 S304G212-R265 PolarHBondContact O-NH2 3.21Å; R265-Y289 WeakPolarHBondContact O-CE1 3.37Å; R265-C303 CarbonylContact O-C 3.51Å; R265-C303 WeakPolarHBondContact O-CA 3.44Å; R265-S304 PolarHBondContact N-OG 3.28Å; R265-S304 PolarHBondContact O-N 3Å
266P70.1Confident60.6Low12 Ų1275.1 Ų75.18%0.07841%0.414CS..BIsolated β-bridgetrans-63.5143.3171.523.6-32.1000111.4N259 C261 Y268 P275 C302N259-P266 HydrophobicContact CB-CG 3.69Å; N259-P266 WeakPolarHBondContact O-CG 3.34Å; C261-P266 WeakPolarHBondContact SG-CA 3.02Å; C261-P266 VanDerWaalsContact SG-N 3.39Å; P266-Y268 HydrophobicContact CB-CE2 4.26Å; P266-Y268 HydrophobicContact CG-CD2 4.4Å; P266-Y268 HydrophobicContact CG-CE1 4.31Å; P266-Y268 HydrophobicContact CG-CE2 3.54Å; P266-Y268 VanDerWaalsContact CG-CZ 3.49Å; P266-Y268 WeakPolarHBondContact CG-OH 3.41Å; P266-Y268 WeakPolarHBondContact O-CD2 3.38Å; P266-P275 HydrophobicContact CB-CB 4.28Å; P266-C302 CarbonylContact C-O 3.5Å; P266-C302 WeakPolarHBondContact CA-O 3.07Å
267Y70.7Confident62.7Low75 Ų7578 Ų7829%0.29441%0.405SS..  trans-74.4124.4166.2-172.2-82.4000108.1P275 L276 P286 Y289 C302Y267-P275 CarbonylContact O-C 3.52Å; Y267-P275 WeakPolarHBondContact O-CA 3.32Å; Y267-L276 HydrophobicContact CD1-CB 3.55Å; Y267-L276 HydrophobicContact CD1-CD2 3.64Å; Y267-L276 HydrophobicContact CD1-CG 4.22Å; Y267-L276 HydrophobicContact CE1-CB 4.36Å; Y267-L276 HydrophobicContact CE1-CD2 3.99Å; Y267-L276 HydrophobicContact CG-CB 4.3Å; Y267-L276 HydrophobicContact CG-CD2 4.21Å; Y267-L276 PolarHBondContact O-N 2.67Å; Y267-P286 HydrophobicContact CD2-CB 4.37Å; Y267-P286 HydrophobicContact CD2-CG 3.83Å; Y267-P286 HydrophobicContact CE1-CG 4.43Å; Y267-P286 HydrophobicContact CE2-CB 4.12Å; Y267-P286 HydrophobicContact CE2-CG 3.65Å; Y267-P286 HydrophobicContact CG-CG 4.3Å; Y267-Y289 HydrophobicContact CD2-CD1 4.33Å; Y267-Y289 HydrophobicContact CD2-CD2 4.12Å; Y267-Y289 HydrophobicContact CD2-CE1 4.06Å; Y267-Y289 AromaticContact CD2-CE2 3.83Å; Y267-Y289 HydrophobicContact CD2-CE2 3.83Å; Y267-Y289 HydrophobicContact CD2-CG 4.38Å; Y267-Y289 AromaticContact CD2-CZ 3.8Å; Y267-Y289 HydrophobicContact CG-CD1 4.49Å; Y267-Y289 HydrophobicContact CG-CE1 4.33Å; Y267-C302 PolarHBondContact N-O 2.67Å
268Y68.8Low64.4Low66 Ų6676.9 Ų76.926%0.25939%0.391SS..BIsolated β-bridgetrans-105.4143.6176.9-69.4-76.3000111N259 P266 N273 K274 P275N259-Y268 VanDerWaalsContact CB-OH 3.26Å; N259-Y268 WeakPolarHBondContact CB-OH 3.44Å; N259-Y268 VanDerWaalsContact CG-OH 3.26Å; P266-Y268 HydrophobicContact CB-CE2 4.26Å; P266-Y268 HydrophobicContact CG-CD2 4.4Å; P266-Y268 HydrophobicContact CG-CE1 4.31Å; P266-Y268 HydrophobicContact CG-CE2 3.54Å; P266-Y268 VanDerWaalsContact CG-CZ 3.49Å; P266-Y268 WeakPolarHBondContact CG-OH 3.41Å; P266-Y268 WeakPolarHBondContact O-CD2 3.38Å; Y268-N273 WeakPolarHBondContact CD1-O 3.29Å; Y268-N273 WeakPolarHBondContact CE1-O 3.04Å; Y268-K274 WeakPolarHBondContact CA-O 3.26Å; Y268-P275 HydrophobicContact CD1-CB 4.39Å; Y268-P275 HydrophobicContact CE1-CB 4.24Å
269Y60Low65.6Low113 Ų11377 Ų7744%0.44339%0.385SS..  trans-60.7126.8163.1-80.8-75.9000109.3N271 T272 N273 K274 L276Y269-N271 PolarHBondContact O-N 3.09Å; Y269-T272 VanDerWaalsContact CB-OG1 3.25Å; Y269-T272 WeakPolarHBondContact CB-OG1 3.48Å; Y269-T272 PolarHBondContact O-N 3.34Å; Y269-N273 PolarHBondContact O-N 2.95Å; Y269-N273 VanDerWaalsContact O-N 3.07Å; Y269-K274 PolarHBondContact N-O 2.81Å; Y269-L276 HydrophobicContact CE1-CD1 4.25Å; Y269-L276 HydrophobicContact CE2-CB 4.37Å; Y269-L276 HydrophobicContact CE2-CD1 3.69Å; Y269-L276 VanDerWaalsContact CZ-CD1 3.46Å; Y269-L276 WeakPolarHBondContact OH-CD1 3.41Å
270P51.5Low66.2Low103 Ų10375.6 Ų75.667%0.66938%0.381SS*.THydrogen-bonded Turntrans-57.5-26.1-177.7-22.330.4000113.4
271N47.5Very low66.4Low127 Ų12779.7 Ų79.768%0.67942%0.424SS*.THydrogen-bonded Turntrans-96.1-28.8-168.4-46.5-11.6000112.6Y269Y269-N271 PolarHBondContact O-N 3.09Å
272T57Low66Low78 Ų7886 Ų8648%0.47946%0.456SS..THydrogen-bonded Turntrans-117.3-9.4-170.860.60000113.1Y269 K274Y269-T272 VanDerWaalsContact CB-OG1 3.25Å; Y269-T272 WeakPolarHBondContact CB-OG1 3.48Å; Y269-T272 PolarHBondContact O-N 3.34Å; T272-K274 PolarHBondContact O-N 2.97Å; T272-K274 PolarHBondContact OG1-N 3.43Å
273N57.5Low65.9Low105 Ų10584.9 Ų84.956%0.56145%0.448SS*.  trans51.622.5-169.3-66.9-65.9000113.2Y268 Y269Y268-N273 WeakPolarHBondContact CD1-O 3.29Å; Y268-N273 WeakPolarHBondContact CE1-O 3.04Å; Y269-N273 PolarHBondContact O-N 2.95Å; Y269-N273 VanDerWaalsContact O-N 3.07Å
274K63.7Low66.3Low143 Ų14383 Ų8362%0.62246%0.456SS*.  trans-90.8139.3174.7-68.1-170.4176.9-174.50110.1Y268 Y269 T272 L276Y268-K274 WeakPolarHBondContact CA-O 3.26Å; Y269-K274 PolarHBondContact N-O 2.81Å; T272-K274 PolarHBondContact O-N 2.97Å; T272-K274 PolarHBondContact OG1-N 3.43Å; K274-L276 PolarHBondContact O-N 2.55Å
275P69.2Low66.8Low24 Ų2483.1 Ų83.116%0.15645%0.453CS..BIsolated β-bridgetrans-61.9139177.525.8-32.6000109.6P266 Y267 Y268 K277 I299 Q301P266-P275 HydrophobicContact CB-CB 4.28Å; Y267-P275 CarbonylContact O-C 3.52Å; Y267-P275 WeakPolarHBondContact O-CA 3.32Å; Y268-P275 HydrophobicContact CD1-CB 4.39Å; Y268-P275 HydrophobicContact CE1-CB 4.24Å; P275-K277 PolarHBondContact O-N 3.22Å; P275-I299 HydrophobicContact CG-CD1 3.99Å; P275-Q301 HydrophobicContact CB-CB 4.17Å
276L78Confident67.2Low22 Ų2278.2 Ų78.212%0.11544%0.439CS..  trans-67.2108174173.965.6000107.9Y267 Y269 K274 P286 Q301 C302Y267-L276 HydrophobicContact CD1-CB 3.55Å; Y267-L276 HydrophobicContact CD1-CD2 3.64Å; Y267-L276 HydrophobicContact CD1-CG 4.22Å; Y267-L276 HydrophobicContact CE1-CB 4.36Å; Y267-L276 HydrophobicContact CE1-CD2 3.99Å; Y267-L276 HydrophobicContact CG-CB 4.3Å; Y267-L276 HydrophobicContact CG-CD2 4.21Å; Y267-L276 PolarHBondContact O-N 2.67Å; Y269-L276 HydrophobicContact CE1-CD1 4.25Å; Y269-L276 HydrophobicContact CE2-CB 4.37Å; Y269-L276 HydrophobicContact CE2-CD1 3.69Å; Y269-L276 VanDerWaalsContact CZ-CD1 3.46Å; Y269-L276 WeakPolarHBondContact OH-CD1 3.41Å; K274-L276 PolarHBondContact O-N 2.55Å; L276-P286 HydrophobicContact CD2-CG 4.09Å; L276-Q301 CarbonylContact O-C 3.51Å; L276-Q301 VanDerWaalsContact O-CA 3.24Å; L276-Q301 WeakPolarHBondContact O-CA 3.48Å; L276-C302 HydrophobicContact CB-CB 4.42Å; L276-C302 HydrophobicContact CD2-CB 4.16Å; L276-C302 HydrophobicContact CG-CB 4.41Å; L276-C302 PolarHBondContact O-N 3.02Å
277K79.7Confident67.5Low137 Ų13789.6 Ų89.660%0.59648%0.481SS*.BIsolated β-bridgetrans-65.7140.5172.5-62.5-175.6178.8-172.90109.3P275 I299 Y300P275-K277 PolarHBondContact O-N 3.22Å; K277-I299 HydrophobicContact CG-CD1 4.22Å; K277-Y300 VanDerWaalsContact CA-O 3.29Å; K277-Y300 WeakPolarHBondContact CA-O 3.48Å
278C79.2Confident67.6Low11 Ų1188 Ų887%0.07449%0.486CS..  trans-133166.8174.460.40000109.3C291 Y300 Q301C278-C291 HydrophobicContact CB-CB 3.82Å; C278-C291 WeakPolarHBondContact CB-SG 3.43Å; C278-C291 WeakPolarHBondContact SG-CA 3.39Å; C278-C291 WeakPolarHBondContact SG-CB 3.41Å; C278-C291 CovalentContact SG-SG 2.03Å; C278-C291 PolarHBondContact SG-SG 3.46Å; C278-Y300 PolarHBondContact N-O 3.47Å; C278-Y300 WeakPolarHBondContact O-CB 2.99Å; C278-Y300 VanDerWaalsContact SG-C 3.59Å; C278-Q301 VanDerWaalsContact SG-CA 3.55Å; C278-Q301 PolarHBondContact SG-N 3.42Å; C278-Q301 VanDerWaalsContact SG-N 3.4Å
279Q78.3Confident68.1Low106 Ų10688.4 Ų88.450%0.49549%0.488SS..  trans-129.6127.5169.4-175.4172.2-37.700107.8G281 L282 T283Q279-G281 PolarHBondContact O-N 2.83Å; Q279-L282 HydrophobicContact CB-CB 3.96Å; Q279-L282 HydrophobicContact CG-CB 4.12Å; Q279-L282 PolarHBondContact O-N 2.88Å; Q279-T283 PolarHBondContact N-OG1 3.34Å; Q279-T283 PolarHBondContact O-N 3.32Å
280P70.7Confident69Low69 Ų6985.6 Ų85.645%0.44849%0.485SS..THydrogen-bonded Turntrans-53124.4176.3-23.932.8000110.3L282 Y300P280-L282 VanDerWaalsContact C-N 3.32Å; P280-L282 PolarHBondContact O-N 3.33Å; P280-Y300 HydrophobicContact CG-CD1 3.53Å; P280-Y300 HydrophobicContact CG-CE1 3.3Å; P280-Y300 HydrophobicContact CG-CE2 4.34Å; P280-Y300 HydrophobicContact CG-CG 4.13Å
281G64.9Low70.5Confident90 Ų9082.2 Ų82.293%0.92846%0.463SS*.THydrogen-bonded Turntrans81.5-6.1179.900000116.5Q279Q279-G281 PolarHBondContact O-N 2.83Å
282L57.5Low72Confident135 Ų13578.2 Ų78.271%0.70744%0.442SS*.THydrogen-bonded Turntrans-120.8-40.3-178.5-131.180.1000113.5Q279 P280Q279-L282 HydrophobicContact CB-CB 3.96Å; Q279-L282 HydrophobicContact CG-CB 4.12Å; Q279-L282 PolarHBondContact O-N 2.88Å; P280-L282 VanDerWaalsContact C-N 3.32Å; P280-L282 PolarHBondContact O-N 3.33Å
283T61.6Low73Confident63 Ų6378.7 Ų78.739%0.38744%0.437SS..SBendtrans-115.5112.6-176.7-36.90000110.1Q279 C285Q279-T283 PolarHBondContact N-OG1 3.34Å; Q279-T283 PolarHBondContact O-N 3.32Å; T283-C285 PolarHBondContact O-N 3.03Å
284A71.4Confident73.6Confident96 Ų9673.7 Ų73.779%0.79341%0.411SS*.PPolyproline II helixtrans-73127.2175.100000110.4
285C75.6Confident73.9Confident25 Ų2575.1 Ų75.117%0.16942%0.419CS..PPolyproline II helixtrans-73.7152.2169.5-70.10000110.8T283 Y289 C302T283-C285 PolarHBondContact O-N 3.03Å; C285-Y289 VanDerWaalsContact CB-O 3.3Å; C285-Y289 WeakPolarHBondContact CB-O 3.5Å; C285-C302 WeakPolarHBondContact CA-SG 3.31Å; C285-C302 HydrophobicContact CB-CB 3.75Å; C285-C302 WeakPolarHBondContact CB-SG 3.44Å; C285-C302 WeakPolarHBondContact SG-CA 3.08Å; C285-C302 WeakPolarHBondContact SG-CB 3.34Å; C285-C302 CovalentContact SG-SG 2.04Å; C285-C302 PolarHBondContact SG-SG 3.27Å
286P78.7Confident73.6Confident42 Ų4278.2 Ų78.227%0.27344%0.438SS..PPolyproline II helixtrans-55.3155173.1-23.834.2000111.6Y267 L276 G288 Y289Y267-P286 HydrophobicContact CD2-CB 4.37Å; Y267-P286 HydrophobicContact CD2-CG 3.83Å; Y267-P286 HydrophobicContact CE1-CG 4.43Å; Y267-P286 HydrophobicContact CE2-CB 4.12Å; Y267-P286 HydrophobicContact CE2-CG 3.65Å; Y267-P286 HydrophobicContact CG-CG 4.3Å; L276-P286 HydrophobicContact CD2-CG 4.09Å; P286-G288 PolarHBondContact O-N 2.89Å; P286-Y289 HydrophobicContact CB-CD2 4.34Å; P286-Y289 WeakPolarHBondContact O-CB 3.27Å; P286-Y289 PolarHBondContact O-N 3.46Å
287R76Confident72.9Confident252 Ų25280.6 Ų80.695%0.95145%0.451SS*.THydrogen-bonded Turntrans-55.2129.4179.3-164.7175.3179.6154.90.4110.5
288G72.6Confident72.5Confident40 Ų4081.7 Ų81.741%0.41246%0.458SS..THydrogen-bonded Turntrans88.65.2-174.100000114.6P286 S304 V305P286-G288 PolarHBondContact O-N 2.89Å; G288-S304 CarbonylContact O-C 3.57Å; G288-S304 WeakPolarHBondContact O-CA 3.37Å; G288-V305 WeakPolarHBondContact O-CG2 3.42Å; G288-V305 PolarHBondContact O-N 2.89Å
289Y79Confident72.2Confident76 Ų7683.1 Ų83.130%0.29846%0.464SS..EExtended strand (participates in β ladder)trans-124.6143.9172.9-67.6-104000110.6R265 Y267 C285 P286 C302 C303R265-Y289 WeakPolarHBondContact O-CE1 3.37Å; Y267-Y289 HydrophobicContact CD2-CD1 4.33Å; Y267-Y289 HydrophobicContact CD2-CD2 4.12Å; Y267-Y289 HydrophobicContact CD2-CE1 4.06Å; Y267-Y289 AromaticContact CD2-CE2 3.83Å; Y267-Y289 HydrophobicContact CD2-CE2 3.83Å; Y267-Y289 HydrophobicContact CD2-CG 4.38Å; Y267-Y289 AromaticContact CD2-CZ 3.8Å; Y267-Y289 HydrophobicContact CG-CD1 4.49Å; Y267-Y289 HydrophobicContact CG-CE1 4.33Å; C285-Y289 VanDerWaalsContact CB-O 3.3Å; C285-Y289 WeakPolarHBondContact CB-O 3.5Å; P286-Y289 HydrophobicContact CB-CD2 4.34Å; P286-Y289 WeakPolarHBondContact O-CB 3.27Å; P286-Y289 PolarHBondContact O-N 3.46Å; Y289-C302 HydrophobicContact CD1-CB 4.45Å; Y289-C303 CarbonylContact C-O 3.58Å; Y289-C303 WeakPolarHBondContact CA-O 3.36Å
290S80.2Confident72.3Confident54 Ų5483 Ų8338%0.37846%0.46SS..EExtended strand (participates in β ladder)trans-117.2149.8173.6-169.60000110I292 C302 C303S290-I292 PolarHBondContact O-N 2.9Å; S290-C302 CarbonylContact O-C 3.52Å; S290-C302 WeakPolarHBondContact O-CA 3Å; S290-C303 PolarHBondContact N-O 2.05Å; S290-C303 PolarHBondContact O-N 2.03Å
291C81.9Confident72.7Confident31 Ų3179.7 Ų79.721%0.20944%0.439CS..EExtended strand (participates in β ladder)trans-78.5108177.7-173.10000109.2C278C278-C291 HydrophobicContact CB-CB 3.82Å; C278-C291 WeakPolarHBondContact CB-SG 3.43Å; C278-C291 WeakPolarHBondContact SG-CA 3.39Å; C278-C291 WeakPolarHBondContact SG-CB 3.41Å; C278-C291 CovalentContact SG-SG 2.03Å; C278-C291 PolarHBondContact SG-SG 3.46Å
292I80.4Confident73.5Confident44 Ų4475.4 Ų75.423%0.22640%0.395CS..EExtended strand (participates in β ladder)trans-121.6141.2-176.2-51.3-177000109.3P262 S290 S294 Q301 C303P262-I292 VanDerWaalsContact CD-CG2 3.5Å; P262-I292 HydrophobicContact CG-CG2 3.46Å; P262-I292 VanDerWaalsContact CG-CG2 3.46Å; S290-I292 PolarHBondContact O-N 2.9Å; I292-S294 PolarHBondContact O-N 2.91Å; I292-Q301 PolarHBondContact N-O 2.78Å; I292-Q301 PolarHBondContact O-N 2.97Å; I292-Q301 VanDerWaalsContact O-O 3.09Å; I292-C303 HydrophobicContact CB-CB 4.08Å; I292-C303 HydrophobicContact CD1-CB 3.61Å; I292-C303 HydrophobicContact CG1-CB 3.89Å
293F77.2Confident74.6Confident88 Ų8869 Ų6939%0.38636%0.361SS..EExtended strand (participates in β ladder)trans-70.9127.7174.3-173.6-102.9000110.9Q295 Q298 Y300F293-Q295 HydrophobicContact CD1-CG 4.49Å; F293-Q298 HydrophobicContact CZ-CB 4.45Å; F293-Y300 HydrophobicContact CB-CD1 4.04Å; F293-Y300 HydrophobicContact CB-CE1 3.75Å; F293-Y300 HydrophobicContact CD2-CD1 4.37Å; F293-Y300 AromaticContact CD2-CD2 3.88Å; F293-Y300 HydrophobicContact CD2-CD2 3.88Å; F293-Y300 HydrophobicContact CD2-CE1 4.25Å; F293-Y300 AromaticContact CD2-CE2 3.74Å; F293-Y300 HydrophobicContact CD2-CE2 3.74Å; F293-Y300 HydrophobicContact CD2-CG 4.19Å; F293-Y300 AromaticContact CD2-CZ 3.93Å; F293-Y300 HydrophobicContact CE2-CE2 4.41Å; F293-Y300 HydrophobicContact CG-CE1 4.48Å
294S70.9Confident75.4Confident0 Ų067.1 Ų67.10%035%0.351CS..EExtended strand (participates in β ladder)trans-86.8111.6174.3-175.20000111.1G260 I292 T296 N297 Q298 I299G260-S294 WeakPolarHBondContact CA-OG 3.26Å; G260-S294 WeakPolarHBondContact O-CA 3.44Å; G260-S294 WeakPolarHBondContact O-CB 3.16Å; G260-S294 PolarHBondContact O-OG 2.93Å; I292-S294 PolarHBondContact O-N 2.91Å; S294-T296 VanDerWaalsContact C-N 3.28Å; S294-T296 PolarHBondContact O-N 3.42Å; S294-N297 WeakPolarHBondContact OG-CB 3.49Å; S294-N297 PolarHBondContact OG-N 3.07Å; S294-Q298 WeakPolarHBondContact O-CA 3.08Å; S294-Q298 PolarHBondContact O-N 2.83Å; S294-I299 WeakPolarHBondContact CB-O 3.28Å; S294-I299 PolarHBondContact N-O 3.44Å
295Q68.3Low75.4Confident172 Ų17265.8 Ų65.880%0.80433%0.333SS*.THydrogen-bonded Turntrans-65.7-34.1171.6-68.2-175.2-1000111.9F293F293-Q295 HydrophobicContact CD1-CG 4.49Å
296T63.9Low74.6Confident89 Ų8967.7 Ų67.755%0.54635%0.346SS..THydrogen-bonded Turntrans-70.9-42.8-179.8-42.70000112.8S294S294-T296 VanDerWaalsContact C-N 3.28Å; S294-T296 PolarHBondContact O-N 3.42Å
297N63.1Low73Confident73 Ų7372.5 Ų72.539%0.3937%0.37SS..THydrogen-bonded Turntrans-103.6-1.9-173.7-61.8-35.1000113S294 I299 Q301S294-N297 WeakPolarHBondContact OG-CB 3.49Å; S294-N297 PolarHBondContact OG-N 3.07Å; N297-I299 HydrophobicContact CB-CD1 3.95Å; N297-I299 HydrophobicContact CB-CG1 3.6Å; N297-I299 WeakPolarHBondContact O-CG2 3.46Å; N297-I299 PolarHBondContact O-N 3.15Å; N297-I299 VanDerWaalsContact O-N 3.14Å; N297-Q301 PolarHBondContact ND2-OE1 2.96Å
298Q71.1Confident71.2Confident159 Ų15964.4 Ų64.474%0.74336%0.356SS*.THydrogen-bonded Turntrans49.633.7-174.4-62.1-170.3-16.700114.3F293 S294F293-Q298 HydrophobicContact CZ-CB 4.45Å; S294-Q298 WeakPolarHBondContact O-CA 3.08Å; S294-Q298 PolarHBondContact O-N 2.83Å
299I72.5Confident69.3Low41 Ų4170.6 Ų70.621%0.2138%0.378CS..EExtended strand (participates in β ladder)trans-132.3149.4-179.356.8172.8000110.6P275 K277 S294 N297P275-I299 HydrophobicContact CG-CD1 3.99Å; K277-I299 HydrophobicContact CG-CD1 4.22Å; S294-I299 WeakPolarHBondContact CB-O 3.28Å; S294-I299 PolarHBondContact N-O 3.44Å; N297-I299 HydrophobicContact CB-CD1 3.95Å; N297-I299 HydrophobicContact CB-CG1 3.6Å; N297-I299 WeakPolarHBondContact O-CG2 3.46Å; N297-I299 PolarHBondContact O-N 3.15Å; N297-I299 VanDerWaalsContact O-N 3.14Å
300Y80.5Confident67.3Low103 Ų10371.9 Ų71.940%0.40440%0.399SS..EExtended strand (participates in β ladder)trans-74.1126.9164.2-78.4-83.6000109.7K277 C278 P280 F293K277-Y300 VanDerWaalsContact CA-O 3.29Å; K277-Y300 WeakPolarHBondContact CA-O 3.48Å; C278-Y300 PolarHBondContact N-O 3.47Å; C278-Y300 WeakPolarHBondContact O-CB 2.99Å; C278-Y300 VanDerWaalsContact SG-C 3.59Å; P280-Y300 HydrophobicContact CG-CD1 3.53Å; P280-Y300 HydrophobicContact CG-CE1 3.3Å; P280-Y300 HydrophobicContact CG-CE2 4.34Å; P280-Y300 HydrophobicContact CG-CG 4.13Å; F293-Y300 HydrophobicContact CB-CD1 4.04Å; F293-Y300 HydrophobicContact CB-CE1 3.75Å; F293-Y300 HydrophobicContact CD2-CD1 4.37Å; F293-Y300 AromaticContact CD2-CD2 3.88Å; F293-Y300 HydrophobicContact CD2-CD2 3.88Å; F293-Y300 HydrophobicContact CD2-CE1 4.25Å; F293-Y300 AromaticContact CD2-CE2 3.74Å; F293-Y300 HydrophobicContact CD2-CE2 3.74Å; F293-Y300 HydrophobicContact CD2-CG 4.19Å; F293-Y300 AromaticContact CD2-CZ 3.93Å; F293-Y300 HydrophobicContact CE2-CE2 4.41Å; F293-Y300 HydrophobicContact CG-CE1 4.48Å
301Q80.3Confident65Low0 Ų072.8 Ų72.80%042%0.416CS..EExtended strand (participates in β ladder)trans-140.2152.3-179.560.8-179.237.200111.7N259 G260 C261 P275 L276 C278 I292 N297 C303N259-Q301 PolarHBondContact O-NE2 2.71Å; G260-Q301 PolarHBondContact O-NE2 3.25Å; C261-Q301 PolarHBondContact SG-NE2 3.04Å; P275-Q301 HydrophobicContact CB-CB 4.17Å; L276-Q301 CarbonylContact O-C 3.51Å; L276-Q301 VanDerWaalsContact O-CA 3.24Å; L276-Q301 WeakPolarHBondContact O-CA 3.48Å; C278-Q301 VanDerWaalsContact SG-CA 3.55Å; C278-Q301 PolarHBondContact SG-N 3.42Å; C278-Q301 VanDerWaalsContact SG-N 3.4Å; I292-Q301 PolarHBondContact N-O 2.78Å; I292-Q301 PolarHBondContact O-N 2.97Å; I292-Q301 VanDerWaalsContact O-O 3.09Å; N297-Q301 PolarHBondContact ND2-OE1 2.96Å; Q301-C303 PolarHBondContact O-N 3.24Å
302C81.7Confident62.9Low0 Ų078.1 Ų78.10%045%0.448CS..EExtended strand (participates in β ladder)trans-73.8116.8178.4-68.60000110.5P266 Y267 L276 C285 Y289 S290P266-C302 CarbonylContact C-O 3.5Å; P266-C302 WeakPolarHBondContact CA-O 3.07Å; Y267-C302 PolarHBondContact N-O 2.67Å; L276-C302 HydrophobicContact CB-CB 4.42Å; L276-C302 HydrophobicContact CD2-CB 4.16Å; L276-C302 HydrophobicContact CG-CB 4.41Å; L276-C302 PolarHBondContact O-N 3.02Å; C285-C302 WeakPolarHBondContact CA-SG 3.31Å; C285-C302 HydrophobicContact CB-CB 3.75Å; C285-C302 WeakPolarHBondContact CB-SG 3.44Å; C285-C302 WeakPolarHBondContact SG-CA 3.08Å; C285-C302 WeakPolarHBondContact SG-CB 3.34Å; C285-C302 CovalentContact SG-SG 2.04Å; C285-C302 PolarHBondContact SG-SG 3.27Å; Y289-C302 HydrophobicContact CD1-CB 4.45Å; S290-C302 CarbonylContact O-C 3.52Å; S290-C302 WeakPolarHBondContact O-CA 3Å
303C78.8Confident60.6Low0 Ų087.3 Ų87.30%048%0.48CS..EExtended strand (participates in β ladder)trans-114.3137.4-178.5-64.40000110.4C261 R265 Y289 S290 I292 Q301 V305C261-C303 VanDerWaalsContact CA-SG 3.54Å; C261-C303 HydrophobicContact CB-CB 3.66Å; C261-C303 WeakPolarHBondContact CB-SG 3.35Å; C261-C303 VanDerWaalsContact SG-CA 3.51Å; C261-C303 WeakPolarHBondContact SG-CB 3.47Å; C261-C303 CovalentContact SG-SG 2.01Å; C261-C303 PolarHBondContact SG-SG 3.04Å; R265-C303 CarbonylContact O-C 3.51Å; R265-C303 WeakPolarHBondContact O-CA 3.44Å; Y289-C303 CarbonylContact C-O 3.58Å; Y289-C303 WeakPolarHBondContact CA-O 3.36Å; S290-C303 PolarHBondContact N-O 2.05Å; S290-C303 PolarHBondContact O-N 2.03Å; I292-C303 HydrophobicContact CB-CB 4.08Å; I292-C303 HydrophobicContact CD1-CB 3.61Å; I292-C303 HydrophobicContact CG1-CB 3.89Å; Q301-C303 PolarHBondContact O-N 3.24Å; C303-V305 PolarHBondContact O-N 3.01Å
304S80.1Confident59.1Low25 Ų2592.2 Ų92.218%0.17552%0.52CS..EExtended strand (participates in β ladder)trans-63.2128.6-179.169.50000109.7G264 R265 G288 S306G264-S304 VanDerWaalsContact CA-OG 3.25Å; G264-S304 WeakPolarHBondContact CA-OG 3.49Å; R265-S304 PolarHBondContact N-OG 3.28Å; R265-S304 PolarHBondContact O-N 3Å; G288-S304 CarbonylContact O-C 3.57Å; G288-S304 WeakPolarHBondContact O-CA 3.37Å; S304-S306 PolarHBondContact O-N 3.09Å
305V70.1Confident58.5Low68 Ų6896.8 Ų96.841%0.41255%0.546SS..  trans-72105.8169.3-69.20000107.5G288 C303 N307G288-V305 WeakPolarHBondContact O-CG2 3.42Å; G288-V305 PolarHBondContact O-N 2.89Å; C303-V305 PolarHBondContact O-N 3.01Å; V305-N307 VanDerWaalsContact C-N 3.33Å; V305-N307 PolarHBondContact O-N 3.12Å
306S58.5Low58Low64 Ų6492.8 Ų92.845%0.44853%0.533SS..  trans-64.9102.9162.439.50000105.7S304 A308S304-S306 PolarHBondContact O-N 3.09Å; S306-A308 PolarHBondContact O-N 2.85Å
307N45.4Very low57.7Low144 Ų14493.1 Ų93.177%0.7753%0.532SS*.  trans-60.985.3159-84.1-33.7000106.3V305 I309V305-N307 VanDerWaalsContact C-N 3.33Å; V305-N307 PolarHBondContact O-N 3.12Å; N307-I309 PolarHBondContact O-N 2.89Å
308A38.1Very low57.4Low81 Ų8194.2 Ų94.267%0.66954%0.54SS*.  trans-66.288.2156.300000105S306 S310S306-A308 PolarHBondContact O-N 2.85Å; A308-S310 PolarHBondContact O-N 2.93Å
309I34.2Very low56.5Low170 Ų17090.2 Ų90.287%0.87253%0.527SS*.  trans-62.586.9151.6-59.3173.2000104.4N307N307-I309 PolarHBondContact O-N 2.89Å
310S36.5Very low55.5Low104 Ų10493.5 Ų93.573%0.72755%0.549SS*.  trans-149.589.5166.8-152.20000102.5A308A308-S310 PolarHBondContact O-N 2.93Å
311G31.2Very low53.7Low72 Ų7292.8 Ų92.874%0.74256%0.559SS**  98.362.569.900000107.8
312T39.3Very low51.6Low143 Ų14399.9 Ų99.988%0.87760%0.602SS**  trans-141.3107159.51.10000107.6
313R31.3Very low49.1Very low238 Ų238108.3 Ų108.390%0.89865%0.652SS**  trans-93.6157168.1160.1-170.9164.9-139.7-3.3106.5
314P46Very low46.4Very low190 Ų190118.1 Ų118.1100%1.23471%0.711SS**  cis-88.60-37.316.64.6000112.4

Retrieved 314 of 314 residues in 126.6 ms (Link to these results)