A0A3Q0KT51_SCHMA Loading...

Zinc finger CCCH domain-containing protein 14

AlphaFold DB , UniProt , Accession A0A3Q0KT51, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 849 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
1M38.2Very low72.7Confident226 Ų22685.2 Ų85.2100%1.11343%0.427SS*.  0121.30-56.9-45.9-170.200108.9
2P55.3Low72.6Confident121 Ų12181.2 Ų81.279%0.78642%0.417SS*.PPolyproline II helixtrans-62.1151.8158.330.4-33.5000108.9
3F62.7Low72.8Confident163 Ų16379.1 Ų79.172%0.71543%0.427SS*.PPolyproline II helixtrans-71.1140.8166.9-73.4-89.7000108.7H46F3-H46 AromaticContact CD2-ND1 3.92Å; F3-H46 AromaticContact CG-ND1 3.86Å
4P71.2Confident73.1Confident73 Ų7378.2 Ų78.247%0.47443%0.429SS..PPolyproline II helixtrans-59.6146.917028.2-36.9000110.1T24P4-T24 HydrophobicContact CB-CG2 3.94Å; P4-T24 HydrophobicContact CG-CG2 3.44Å; P4-T24 VanDerWaalsContact CG-CG2 3.44Å; P4-T24 PolarHBondContact O-OG1 3.02Å
5P79.2Confident73.8Confident69 Ų6975.1 Ų75.145%0.44842%0.415SS..PPolyproline II helixtrans-60.7150.5-176.325.5-34.6000111.9F23 T24P5-F23 HydrophobicContact CB-CD1 3.91Å; P5-F23 HydrophobicContact CB-CE1 4.33Å; P5-F23 HydrophobicContact CG-CD1 3.66Å; P5-F23 HydrophobicContact CG-CE1 4Å; P5-T24 PolarHBondContact O-N 3.48Å; P5-T24 PolarHBondContact O-OG1 2.82Å
6V83.7Confident74.2Confident14 Ų1484.4 Ų84.49%0.08544%0.442CS..BIsolated β-bridgetrans-81.4140.1173.2168.40000108.9Y8 Q11 T24 P26V6-Y8 PolarHBondContact O-N 3.47Å; V6-Q11 HydrophobicContact CG1-CB 4.29Å; V6-T24 WeakPolarHBondContact CA-O 3.43Å; V6-P26 HydrophobicContact CG1-CG 3.94Å; V6-P26 HydrophobicContact CG2-CG 4.23Å
7C84.4Confident74.4Confident2 Ų284.8 Ų84.81%0.01444%0.444CS..  trans-65.1110.7174.3-176.70000110.2Y9 Y10 Q11 C15 C21 F23 T24C7-Y9 PolarHBondContact O-N 3.22Å; C7-Y10 WeakPolarHBondContact O-CB 3.47Å; C7-Y10 PolarHBondContact O-N 3.14Å; C7-Q11 PolarHBondContact O-N 3.45Å; C7-C15 VanDerWaalsContact SG-SG 3.7Å; C7-C21 VanDerWaalsContact SG-SG 3.6Å; C7-F23 HydrophobicContact CB-CB 3.62Å; C7-T24 PolarHBondContact N-O 2.93Å
8Y81.3Confident74.4Confident76 Ų7682.1 Ų82.130%0.29844%0.44SS..Hα-helixtrans-46.9-48.7173.3176.9-89.8000111.9V6 Y10 Q11 A12 Y43V6-Y8 PolarHBondContact O-N 3.47Å; Y8-Y10 VanDerWaalsContact C-N 3.31Å; Y8-Y10 PolarHBondContact O-N 3.39Å; Y8-Q11 PolarHBondContact O-N 3.14Å; Y8-A12 WeakPolarHBondContact O-CB 3.22Å; Y8-A12 PolarHBondContact O-N 3.18Å; Y8-Y43 HydrophobicContact CD2-CD2 4.13Å; Y8-Y43 AromaticContact CD2-CG 3.97Å; Y8-Y43 HydrophobicContact CD2-CG 3.97Å; Y8-Y43 AromaticContact CE2-CD2 3.38Å; Y8-Y43 HydrophobicContact CE2-CD2 3.38Å; Y8-Y43 HydrophobicContact CE2-CE2 4.05Å; Y8-Y43 AromaticContact CE2-CG 3.68Å; Y8-Y43 HydrophobicContact CE2-CG 3.68Å; Y8-Y43 AromaticContact CZ-CD2 3.98Å
9Y80.3Confident74.6Confident140 Ų14086.8 Ų86.855%0.54947%0.466SS..Hα-helixtrans-64.5-30.9179.3-56.4-73.7000113.1C7 A12 G13 C14 C15C7-Y9 PolarHBondContact O-N 3.22Å; Y9-A12 CarbonylContact O-C 3.56Å; Y9-A12 PolarHBondContact O-N 2.96Å; Y9-G13 PolarHBondContact O-N 3.45Å; Y9-G13 VanDerWaalsContact O-N 3.13Å; Y9-C14 CarbonylContact O-C 3.39Å; Y9-C14 PolarHBondContact O-N 3.42Å; Y9-C14 PolarHBondContact O-SG 3.42Å; Y9-C14 VanDerWaalsContact O-SG 3.38Å; Y9-C15 PolarHBondContact O-N 2.94Å
10Y84Confident75Confident48 Ų4891.2 Ų91.219%0.18848%0.483CS..Hα-helixtrans-71.3-43.3176179.9-98.4000110.7C7 Y8 A12 G13 H25 P26 W48C7-Y10 WeakPolarHBondContact O-CB 3.47Å; C7-Y10 PolarHBondContact O-N 3.14Å; Y8-Y10 VanDerWaalsContact C-N 3.31Å; Y8-Y10 PolarHBondContact O-N 3.39Å; Y10-A12 PolarHBondContact O-N 2.89Å; Y10-G13 PolarHBondContact O-N 3.46Å; Y10-H25 VanDerWaalsContact CB-CD2 3.43Å; Y10-H25 WeakPolarHBondContact CB-CD2 3.26Å; Y10-H25 HydrophobicContact CD1-CB 4.01Å; Y10-H25 HydrophobicContact CD2-CB 3.95Å; Y10-H25 AromaticContact CD2-CD2 3.66Å; Y10-H25 AromaticContact CD2-CE1 3.72Å; Y10-H25 AromaticContact CD2-CG 3.46Å; Y10-H25 VanDerWaalsContact CD2-CG 3.46Å; Y10-H25 AromaticContact CD2-ND1 3.51Å; Y10-H25 AromaticContact CD2-NE2 3.81Å; Y10-H25 HydrophobicContact CE1-CB 3.89Å; Y10-H25 HydrophobicContact CE2-CB 3.86Å; Y10-H25 AromaticContact CE2-CG 3.81Å; Y10-H25 AromaticContact CE2-ND1 3.83Å; Y10-H25 HydrophobicContact CG-CB 4.02Å; Y10-H25 AromaticContact CG-CD2 3.46Å; Y10-H25 VanDerWaalsContact CG-CD2 3.46Å; Y10-H25 AromaticContact CG-CG 3.64Å; Y10-H25 AromaticContact CG-NE2 3.87Å; Y10-P26 HydrophobicContact CD1-CG 4.32Å; Y10-P26 HydrophobicContact CE1-CG 4.19Å; Y10-P26 WeakPolarHBondContact CE1-O 3.35Å; Y10-W48 AromaticContact CE1-CD1 3.53Å; Y10-W48 HydrophobicContact CE1-CG 4.33Å
11Q79.1Confident75.3Confident5 Ų588 Ų882%0.02347%0.468CS..Hα-helixtrans-66.8-22.7176.4-160.775.2-2700112.8V6 C7 Y8 Y43 C45 F47 H49V6-Q11 HydrophobicContact CG1-CB 4.29Å; C7-Q11 PolarHBondContact O-N 3.45Å; Y8-Q11 PolarHBondContact O-N 3.14Å; Q11-Y43 HydrophobicContact CB-CD1 4.14Å; Q11-Y43 HydrophobicContact CG-CD1 3.98Å; Q11-C45 PolarHBondContact NE2-O 2.9Å; Q11-F47 PolarHBondContact NE2-O 3.07Å; Q11-H49 HydrophobicContact CG-CB 4.11Å; Q11-H49 PolarHBondContact NE2-CD2 2.98Å; Q11-H49 VanDerWaalsContact NE2-CD2 3.31Å
12A71.4Confident77.6Confident37 Ų3783.2 Ų83.231%0.30645%0.452SS..THydrogen-bonded Turntrans-920.4170.400000114.3Y8 Y9 Y10 Y43Y8-A12 WeakPolarHBondContact O-CB 3.22Å; Y8-A12 PolarHBondContact O-N 3.18Å; Y9-A12 CarbonylContact O-C 3.56Å; Y9-A12 PolarHBondContact O-N 2.96Å; Y10-A12 PolarHBondContact O-N 2.89Å; A12-Y43 HydrophobicContact CB-CD1 4.42Å; A12-Y43 HydrophobicContact CB-CE1 3.97Å
13G75.3Confident79.1Confident54 Ų5480.8 Ų80.856%0.55743%0.429SS*.THydrogen-bonded Turntrans74.425.6177.800000115.6Y9 Y10Y9-G13 PolarHBondContact O-N 3.45Å; Y9-G13 VanDerWaalsContact O-N 3.13Å; Y10-G13 PolarHBondContact O-N 3.46Å
14C77.3Confident80.3Confident67 Ų6775.6 Ų75.645%0.45341%0.41SS..  trans-138.910.9-172.963.20000116Y9 R16Y9-C14 CarbonylContact O-C 3.39Å; Y9-C14 PolarHBondContact O-N 3.42Å; Y9-C14 PolarHBondContact O-SG 3.42Å; Y9-C14 VanDerWaalsContact O-SG 3.38Å; C14-R16 PolarHBondContact O-N 2.83Å
15C83.3Confident81.1Confident32 Ų3274 Ų7422%0.21640%0.397CS..  trans-60.1130.8175.6-178.80000111.6C7 Y9 H25C7-C15 VanDerWaalsContact SG-SG 3.7Å; Y9-C15 PolarHBondContact O-N 2.94Å; C15-H25 VanDerWaalsContact SG-CE1 3.56Å; C15-H25 PolarHBondContact SG-NE2 3.42Å
16R81.1Confident81.4Confident224 Ų22471.5 Ų71.585%0.84538%0.38SS*.SBendtrans-97.3-19-179-63.3-175.6177.9-171.2-1.2113.9C14C14-R16 PolarHBondContact O-N 2.83Å
17N76.9Confident81.4Confident90 Ų9080.2 Ų80.248%0.48142%0.417SS..SBendtrans-83.7-12-171.9-59.132000112.7N19 E20 C21N17-N19 PolarHBondContact O-N 3.2Å; N17-E20 CarbonylContact O-C 3.59Å; N17-E20 WeakPolarHBondContact O-CA 3.46Å; N17-E20 WeakPolarHBondContact O-CB 3.13Å; N17-E20 PolarHBondContact O-N 3.23Å; N17-C21 HydrophobicContact CB-CB 3.86Å
18G74.7Confident81.4Confident36 Ų3684.6 Ų84.637%0.37144%0.443SS..G310 helixtrans55.8-124.2176.600000112.6E20 H25G18-E20 VanDerWaalsContact C-N 3.27Å; G18-E20 PolarHBondContact O-N 3.29Å; G18-H25 PolarHBondContact O-CE1 2.83Å; G18-H25 PolarHBondContact O-ND1 3.12Å
19N78.9Confident81.7Confident173 Ų17385 Ų8593%0.92544%0.444SS*.G310 helixtrans-79-7.6177-65-28.1000113.8N17 C21N17-N19 PolarHBondContact O-N 3.2Å; N19-C21 VanDerWaalsContact C-N 3.33Å
20E81.1Confident81.9Confident174 Ų17478.5 Ų78.581%0.81342%0.419SS*.G310 helixtrans-95.313.6176.9-58.3168.7-173.700111.3N17 G18N17-E20 CarbonylContact O-C 3.59Å; N17-E20 WeakPolarHBondContact O-CA 3.46Å; N17-E20 WeakPolarHBondContact O-CB 3.13Å; N17-E20 PolarHBondContact O-N 3.23Å; G18-E20 VanDerWaalsContact C-N 3.27Å; G18-E20 PolarHBondContact O-N 3.29Å
21C83.1Confident82Confident24 Ų2487 Ų8716%0.16245%0.451CS..  trans-73.9130.6173.7-1590000110.7C7 N17 N19 F23C7-C21 VanDerWaalsContact SG-SG 3.6Å; N17-C21 HydrophobicContact CB-CB 3.86Å; N19-C21 VanDerWaalsContact C-N 3.33Å; C21-F23 PolarHBondContact O-N 2.84Å
22T86.4Confident82Confident126 Ų12688.9 Ų88.977%0.77346%0.463SS*.SBendtrans-68.6-19.1172.3470000113
23F85.4Confident82.5Confident70 Ų7088.9 Ų88.931%0.30746%0.456SS..SBendtrans-99.9151.1176.6-61.4-104.3000110.4P5 C7 C21 D224P5-F23 HydrophobicContact CB-CD1 3.91Å; P5-F23 HydrophobicContact CB-CE1 4.33Å; P5-F23 HydrophobicContact CG-CD1 3.66Å; P5-F23 HydrophobicContact CG-CE1 4Å; C7-F23 HydrophobicContact CB-CB 3.62Å; C21-F23 PolarHBondContact O-N 2.84Å; F23-D224 WeakPolarHBondContact CE1-OD1 3.49Å
24T88Confident82.8Confident54 Ų5488.4 Ų88.433%0.33145%0.447SS..BIsolated β-bridgetrans-78.9143.8-173.957.90000114.3P4 P5 V6 C7 P26P4-T24 HydrophobicContact CB-CG2 3.94Å; P4-T24 HydrophobicContact CG-CG2 3.44Å; P4-T24 VanDerWaalsContact CG-CG2 3.44Å; P4-T24 PolarHBondContact O-OG1 3.02Å; P5-T24 PolarHBondContact O-N 3.48Å; P5-T24 PolarHBondContact O-OG1 2.82Å; V6-T24 WeakPolarHBondContact CA-O 3.43Å; C7-T24 PolarHBondContact N-O 2.93Å; T24-P26 WeakPolarHBondContact O-CD 3.38Å
25H89.5Confident82.7Confident40 Ų4089.2 Ų89.219%0.18545%0.453CS..  trans-102.899.1174.1-69.3179.7000109.4Y10 C15 G18 K27Y10-H25 VanDerWaalsContact CB-CD2 3.43Å; Y10-H25 WeakPolarHBondContact CB-CD2 3.26Å; Y10-H25 HydrophobicContact CD1-CB 4.01Å; Y10-H25 HydrophobicContact CD2-CB 3.95Å; Y10-H25 AromaticContact CD2-CD2 3.66Å; Y10-H25 AromaticContact CD2-CE1 3.72Å; Y10-H25 AromaticContact CD2-CG 3.46Å; Y10-H25 VanDerWaalsContact CD2-CG 3.46Å; Y10-H25 AromaticContact CD2-ND1 3.51Å; Y10-H25 AromaticContact CD2-NE2 3.81Å; Y10-H25 HydrophobicContact CE1-CB 3.89Å; Y10-H25 HydrophobicContact CE2-CB 3.86Å; Y10-H25 AromaticContact CE2-CG 3.81Å; Y10-H25 AromaticContact CE2-ND1 3.83Å; Y10-H25 HydrophobicContact CG-CB 4.02Å; Y10-H25 AromaticContact CG-CD2 3.46Å; Y10-H25 VanDerWaalsContact CG-CD2 3.46Å; Y10-H25 AromaticContact CG-CG 3.64Å; Y10-H25 AromaticContact CG-NE2 3.87Å; C15-H25 VanDerWaalsContact SG-CE1 3.56Å; C15-H25 PolarHBondContact SG-NE2 3.42Å; G18-H25 PolarHBondContact O-CE1 2.83Å; G18-H25 PolarHBondContact O-ND1 3.12Å; H25-K27 PolarHBondContact O-N 3.14Å
26P84.5Confident82.2Confident15 Ų1591.8 Ų91.810%0.09747%0.465CS..  trans-63.5130.8-178.723.9-34.4000111.5V6 Y10 T24 W48V6-P26 HydrophobicContact CG1-CG 3.94Å; V6-P26 HydrophobicContact CG2-CG 4.23Å; Y10-P26 HydrophobicContact CD1-CG 4.32Å; Y10-P26 HydrophobicContact CE1-CG 4.19Å; Y10-P26 WeakPolarHBondContact CE1-O 3.35Å; T24-P26 WeakPolarHBondContact O-CD 3.38Å; P26-W48 HydrophobicContact CG-CB 4.3Å; P26-W48 WeakPolarHBondContact O-CB 3.5Å
27K83.2Confident81.8Confident197 Ų19781.5 Ų81.586%0.85743%0.428SS*.  trans-97-3.5-178.7-61.1179.8-178.1176.50114H25H25-K27 PolarHBondContact O-N 3.14Å
28V85.7Confident81.8Confident94 Ų9483.6 Ų83.657%0.5743%0.43SS*.SBendtrans-110.4117.5-176.5179.90000108.9F47 W48V28-F47 HydrophobicContact CB-CD1 4.06Å; V28-F47 HydrophobicContact CG1-CD1 3.86Å; V28-F47 HydrophobicContact CG1-CE1 4.21Å; V28-F47 CarbonylContact O-C 3.46Å; V28-F47 VanDerWaalsContact O-CA 3.3Å; V28-F47 WeakPolarHBondContact O-CA 3.38Å; V28-F47 WeakPolarHBondContact O-CB 3.17Å; V28-W48 PolarHBondContact O-N 3.34Å
29R86.4Confident81.9Confident85 Ų8582.2 Ų82.232%0.32141%0.414SS..BIsolated β-bridgetrans-59.4133.7179.8-179.9179.9-85.4140.7-9.8112R31 A34 W48 D50 E774R29-R31 PolarHBondContact O-N 3.47Å; R29-A34 HydrophobicContact CG-CB 3.97Å; R29-W48 HydrophobicContact CB-CE3 4.28Å; R29-D50 IonicContact CZ-OD2 2.73Å; R29-D50 IonicContact NE-OD2 3.23Å; R29-D50 IonicContact NH2-OD2 2.77Å; R29-D50 PolarHBondContact NH2-OD2 3.09Å; R29-E774 IonicContact CZ-OE2 2.72Å; R29-E774 IonicContact NH1-OE1 2.72Å; R29-E774 IonicContact NH1-OE2 2.74Å; R29-E774 PolarHBondContact NH1-OE2 3.22Å; R29-E774 IonicContact NH2-OE2 3.17Å; R29-E774 PolarHBondContact NH2-OE2 3.41Å
30C85.3Confident81.4Confident4 Ų477 Ų773%0.02739%0.39CS..  trans-66.7118.9174.9179.60000110.7T32 F33 A34 F47 W48 H49C30-T32 PolarHBondContact O-N 2.92Å; C30-F33 HydrophobicContact CB-CB 3.81Å; C30-F33 PolarHBondContact O-N 3.06Å; C30-F33 PolarHBondContact SG-N 2.86Å; C30-A34 VanDerWaalsContact O-CB 3.23Å; C30-A34 WeakPolarHBondContact O-CB 3.48Å; C30-A34 PolarHBondContact O-N 3Å; C30-F47 VanDerWaalsContact CA-CB 3.49Å; C30-F47 HydrophobicContact CB-CB 3.65Å; C30-W48 WeakPolarHBondContact CB-O 3.14Å; C30-W48 PolarHBondContact N-O 2.89Å; C30-H49 VanDerWaalsContact CB-CD2 3.45Å; C30-H49 WeakPolarHBondContact CB-CD2 3.23Å
31R86.6Confident81.1Confident226 Ų22676.4 Ų76.485%0.85338%0.381SS*.Hα-helixtrans-61-44.7-178-67.4-175.9179.3-178.90.2112.3R29 A34 S35R29-R31 PolarHBondContact O-N 3.47Å; R31-A34 PolarHBondContact O-N 2.75Å; R31-S35 PolarHBondContact O-N 3Å; R31-S35 PolarHBondContact O-OG 3Å
32T79.1Confident80.8Confident45 Ų4577 Ų7728%0.27639%0.392SS..Hα-helixtrans-66.1-45.1-179.8-38.30000111.7C30 A34 S35 D36 W38C30-T32 PolarHBondContact O-N 2.92Å; T32-A34 VanDerWaalsContact C-N 3.31Å; T32-A34 PolarHBondContact O-N 3.47Å; T32-S35 PolarHBondContact O-N 3.47Å; T32-S35 PolarHBondContact O-OG 3.15Å; T32-D36 WeakPolarHBondContact O-CB 3.32Å; T32-D36 PolarHBondContact O-N 2.7Å; T32-W38 CarbonylContact C-O 3.56Å; T32-W38 VanDerWaalsContact C-O 3.26Å
33F81.2Confident80.1Confident37 Ų3776.2 Ų76.216%0.16238%0.375CS..Hα-helixtrans-64.1-38.4177.2-161.8-89.4000111.7C30 G37 W38 C39 H49 D50 V53C30-F33 HydrophobicContact CB-CB 3.81Å; C30-F33 PolarHBondContact O-N 3.06Å; C30-F33 PolarHBondContact SG-N 2.86Å; F33-G37 VanDerWaalsContact O-CA 3.23Å; F33-G37 WeakPolarHBondContact O-CA 3.37Å; F33-G37 PolarHBondContact O-N 2.88Å; F33-W38 WeakPolarHBondContact CA-O 3.48Å; F33-W38 PolarHBondContact N-O 3.27Å; F33-C39 HydrophobicContact CB-CB 4.17Å; F33-C39 HydrophobicContact CD2-CB 4.04Å; F33-H49 HydrophobicContact CD1-CB 3.87Å; F33-H49 HydrophobicContact CD2-CB 4.09Å; F33-H49 AromaticContact CD2-CD2 3.78Å; F33-H49 AromaticContact CD2-CE1 3.61Å; F33-H49 AromaticContact CD2-CG 3.51Å; F33-H49 AromaticContact CD2-ND1 3.41Å; F33-H49 WeakPolarHBondContact CD2-ND1 3.32Å; F33-H49 AromaticContact CD2-NE2 3.83Å; F33-H49 HydrophobicContact CE1-CB 3.96Å; F33-H49 HydrophobicContact CE2-CB 4.17Å; F33-H49 AromaticContact CE2-CG 3.93Å; F33-H49 AromaticContact CE2-ND1 3.66Å; F33-H49 HydrophobicContact CG-CB 3.94Å; F33-H49 AromaticContact CG-CD2 3.61Å; F33-H49 AromaticContact CG-CG 3.58Å; F33-H49 AromaticContact CG-ND1 3.99Å; F33-H49 HydrophobicContact CZ-CB 4.11Å; F33-D50 WeakPolarHBondContact CE1-O 3.41Å; F33-V53 HydrophobicContact CD1-CB 4.43Å; F33-V53 HydrophobicContact CE1-CB 4.14Å
34A82Confident79.5Confident44 Ų4477.2 Ų77.236%0.36438%0.384SS..Hα-helixtrans-70.2-28.7178.700000114.2R29 C30 R31 T32R29-A34 HydrophobicContact CG-CB 3.97Å; C30-A34 VanDerWaalsContact O-CB 3.23Å; C30-A34 WeakPolarHBondContact O-CB 3.48Å; C30-A34 PolarHBondContact O-N 3Å; R31-A34 PolarHBondContact O-N 2.75Å; T32-A34 VanDerWaalsContact C-N 3.31Å; T32-A34 PolarHBondContact O-N 3.47Å
35S74.4Confident79.2Confident83 Ų8374.8 Ų74.858%0.5837%0.369SS*.Hα-helixtrans-86.5-42.1175.560.70000112.8R31 T32R31-S35 PolarHBondContact O-N 3Å; R31-S35 PolarHBondContact O-OG 3Å; T32-S35 PolarHBondContact O-N 3.47Å; T32-S35 PolarHBondContact O-OG 3.15Å
36D73.7Confident78.9Confident87 Ų8777.5 Ų77.547%0.46538%0.382SS..Hα-helixtrans-107.5-13.7-163.9-55.9-3.9000112.7T32 W38T32-D36 WeakPolarHBondContact O-CB 3.32Å; T32-D36 PolarHBondContact O-N 2.7Å; D36-W38 PolarHBondContact O-N 2.69Å
37G71Confident79.1Confident7 Ų781.9 Ų81.97%0.07240%0.399CS..SBendtrans65.718.4-167.100000113.3F33F33-G37 VanDerWaalsContact O-CA 3.23Å; F33-G37 WeakPolarHBondContact O-CA 3.37Å; F33-G37 PolarHBondContact O-N 2.88Å
38W76.7Confident79.2Confident135 Ų13574.3 Ų74.351%0.51137%0.365SS..  trans-151.1154.4-177.9178.280.1000110.7T32 F33 D36 P40 P162T32-W38 CarbonylContact C-O 3.56Å; T32-W38 VanDerWaalsContact C-O 3.26Å; F33-W38 WeakPolarHBondContact CA-O 3.48Å; F33-W38 PolarHBondContact N-O 3.27Å; D36-W38 PolarHBondContact O-N 2.69Å; W38-P40 HydrophobicContact CH2-CB 3.71Å; W38-P40 HydrophobicContact CH2-CG 4.44Å; W38-P40 HydrophobicContact CZ2-CB 4.25Å; W38-P40 HydrophobicContact CZ3-CB 4.24Å; W38-P40 HydrophobicContact CZ3-CG 4.49Å; W38-P162 HydrophobicContact CH2-CB 4.48Å; W38-P162 HydrophobicContact CZ3-CB 4.15Å; W38-P162 HydrophobicContact CZ3-CG 4.28Å
39C78.2Confident79.1Confident7 Ų770.2 Ų70.25%0.04734%0.34CS..  trans-147.6136.7176.9171.60000109.5F33 Y41 G42 H49F33-C39 HydrophobicContact CB-CB 4.17Å; F33-C39 HydrophobicContact CD2-CB 4.04Å; C39-Y41 PolarHBondContact O-N 3.16Å; C39-Y41 VanDerWaalsContact O-N 3.14Å; C39-G42 PolarHBondContact O-N 2.86Å; C39-H49 WeakPolarHBondContact CB-CE1 3.38Å; C39-H49 VanDerWaalsContact CB-NE2 3.29Å; C39-H49 WeakPolarHBondContact CB-NE2 3.34Å; C39-H49 PolarHBondContact SG-NE2 3.02Å; C39-H49 VanDerWaalsContact SG-NE2 3.43Å
40P68.9Low78.7Confident63 Ų6366.9 Ų66.941%0.40933%0.328SS..THydrogen-bonded Turntrans-63.5-19.2-177.924.9-34.6000114.2W38 P162W38-P40 HydrophobicContact CH2-CB 3.71Å; W38-P40 HydrophobicContact CH2-CG 4.44Å; W38-P40 HydrophobicContact CZ2-CB 4.25Å; W38-P40 HydrophobicContact CZ3-CB 4.24Å; W38-P40 HydrophobicContact CZ3-CG 4.49Å; P40-P162 HydrophobicContact CG-CB 4.33Å
41Y74.5Confident77.9Confident162 Ų16270.3 Ų70.364%0.63535%0.351SS*.THydrogen-bonded Turntrans-89.2-4.8-179.7-59.6-75.6000114.2C39 N44C39-Y41 PolarHBondContact O-N 3.16Å; C39-Y41 VanDerWaalsContact O-N 3.14Å; Y41-N44 WeakPolarHBondContact O-CB 3.14Å; Y41-N44 PolarHBondContact O-N 3.31Å; Y41-N44 VanDerWaalsContact O-N 3.09Å
42G75.3Confident77Confident37 Ų3762.7 Ų62.738%0.38133%0.332SS..G310 helixtrans56.2-140.5-179.100000112.6C39 N44 C45 H49C39-G42 PolarHBondContact O-N 2.86Å; G42-N44 PolarHBondContact O-N 3.18Å; G42-C45 PolarHBondContact O-N 2.83Å; G42-H49 PolarHBondContact O-CE1 3.03Å; G42-H49 PolarHBondContact O-ND1 2.72Å
43Y72.4Confident76.2Confident108 Ų10862.5 Ų62.542%0.42433%0.331SS..G310 helixtrans-68.9-17.8176.6-62.4-69.2000113.2Y8 Q11 A12 C45Y8-Y43 HydrophobicContact CD2-CD2 4.13Å; Y8-Y43 AromaticContact CD2-CG 3.97Å; Y8-Y43 HydrophobicContact CD2-CG 3.97Å; Y8-Y43 AromaticContact CE2-CD2 3.38Å; Y8-Y43 HydrophobicContact CE2-CD2 3.38Å; Y8-Y43 HydrophobicContact CE2-CE2 4.05Å; Y8-Y43 AromaticContact CE2-CG 3.68Å; Y8-Y43 HydrophobicContact CE2-CG 3.68Å; Y8-Y43 AromaticContact CZ-CD2 3.98Å; Q11-Y43 HydrophobicContact CB-CD1 4.14Å; Q11-Y43 HydrophobicContact CG-CD1 3.98Å; A12-Y43 HydrophobicContact CB-CD1 4.42Å; A12-Y43 HydrophobicContact CB-CE1 3.97Å; Y43-C45 PolarHBondContact O-N 2.88Å; Y43-C45 VanDerWaalsContact O-N 3.09Å
44N72.3Confident74.8Confident91 Ų9168 Ų6849%0.48736%0.355SS..G310 helixtrans-79.715.5179.1-48.617.3000112.3Y41 G42Y41-N44 WeakPolarHBondContact O-CB 3.14Å; Y41-N44 PolarHBondContact O-N 3.31Å; Y41-N44 VanDerWaalsContact O-N 3.09Å; G42-N44 PolarHBondContact O-N 3.18Å
45C81.5Confident72.9Confident4 Ų470.5 Ų70.53%0.02737%0.367CS..  trans-80125.6178.1-163.90000111.1Q11 G42 Y43 F47 H49Q11-C45 PolarHBondContact NE2-O 2.9Å; G42-C45 PolarHBondContact O-N 2.83Å; Y43-C45 PolarHBondContact O-N 2.88Å; Y43-C45 VanDerWaalsContact O-N 3.09Å; C45-F47 PolarHBondContact O-N 3.43Å; C45-H49 VanDerWaalsContact CB-NE2 3.33Å; C45-H49 WeakPolarHBondContact CB-NE2 3.4Å
46H84.8Confident71.2Confident97 Ų9772.1 Ų72.145%0.44937%0.369SS..SBendtrans-70.77.3177.9-63.3-165000113.8F3F3-H46 AromaticContact CD2-ND1 3.92Å; F3-H46 AromaticContact CG-ND1 3.86Å
47F87.7Confident69.4Low107 Ų10774.1 Ų74.147%0.46938%0.384SS..SBendtrans-125140.1176.7-60.2-77.8000109.2Q11 V28 C30 C45 H49Q11-F47 PolarHBondContact NE2-O 3.07Å; V28-F47 HydrophobicContact CB-CD1 4.06Å; V28-F47 HydrophobicContact CG1-CD1 3.86Å; V28-F47 HydrophobicContact CG1-CE1 4.21Å; V28-F47 CarbonylContact O-C 3.46Å; V28-F47 VanDerWaalsContact O-CA 3.3Å; V28-F47 WeakPolarHBondContact O-CA 3.38Å; V28-F47 WeakPolarHBondContact O-CB 3.17Å; C30-F47 VanDerWaalsContact CA-CB 3.49Å; C30-F47 HydrophobicContact CB-CB 3.65Å; C45-F47 PolarHBondContact O-N 3.43Å; F47-H49 PolarHBondContact O-CD2 2.97Å; F47-H49 PolarHBondContact O-N 3.45Å
48W85Confident67.6Low38 Ų3877.1 Ų77.114%0.14440%0.401CS..BIsolated β-bridgetrans-61.9127.8-171.8179.555.7000112.8Y10 P26 V28 R29 C30 D50Y10-W48 AromaticContact CE1-CD1 3.53Å; Y10-W48 HydrophobicContact CE1-CG 4.33Å; P26-W48 HydrophobicContact CG-CB 4.3Å; P26-W48 WeakPolarHBondContact O-CB 3.5Å; V28-W48 PolarHBondContact O-N 3.34Å; R29-W48 HydrophobicContact CB-CE3 4.28Å; C30-W48 WeakPolarHBondContact CB-O 3.14Å; C30-W48 PolarHBondContact N-O 2.89Å; W48-D50 HydrophobicContact CE3-CB 4.23Å; W48-D50 HydrophobicContact CH2-CB 3.72Å; W48-D50 VanDerWaalsContact CH2-CG 3.43Å; W48-D50 HydrophobicContact CZ2-CB 4.12Å; W48-D50 HydrophobicContact CZ3-CB 3.79Å
49H84.4Confident65.7Low7 Ų777.7 Ų77.73%0.03241%0.414CS..  trans-90.8115.3168.9-71.6-177000108.8Q11 C30 F33 C39 G42 C45 F47 P51Q11-H49 HydrophobicContact CG-CB 4.11Å; Q11-H49 PolarHBondContact NE2-CD2 2.98Å; Q11-H49 VanDerWaalsContact NE2-CD2 3.31Å; C30-H49 VanDerWaalsContact CB-CD2 3.45Å; C30-H49 WeakPolarHBondContact CB-CD2 3.23Å; F33-H49 HydrophobicContact CD1-CB 3.87Å; F33-H49 HydrophobicContact CD2-CB 4.09Å; F33-H49 AromaticContact CD2-CD2 3.78Å; F33-H49 AromaticContact CD2-CE1 3.61Å; F33-H49 AromaticContact CD2-CG 3.51Å; F33-H49 AromaticContact CD2-ND1 3.41Å; F33-H49 WeakPolarHBondContact CD2-ND1 3.32Å; F33-H49 AromaticContact CD2-NE2 3.83Å; F33-H49 HydrophobicContact CE1-CB 3.96Å; F33-H49 HydrophobicContact CE2-CB 4.17Å; F33-H49 AromaticContact CE2-CG 3.93Å; F33-H49 AromaticContact CE2-ND1 3.66Å; F33-H49 HydrophobicContact CG-CB 3.94Å; F33-H49 AromaticContact CG-CD2 3.61Å; F33-H49 AromaticContact CG-CG 3.58Å; F33-H49 AromaticContact CG-ND1 3.99Å; F33-H49 HydrophobicContact CZ-CB 4.11Å; C39-H49 WeakPolarHBondContact CB-CE1 3.38Å; C39-H49 VanDerWaalsContact CB-NE2 3.29Å; C39-H49 WeakPolarHBondContact CB-NE2 3.34Å; C39-H49 PolarHBondContact SG-NE2 3.02Å; C39-H49 VanDerWaalsContact SG-NE2 3.43Å; G42-H49 PolarHBondContact O-CE1 3.03Å; G42-H49 PolarHBondContact O-ND1 2.72Å; C45-H49 VanDerWaalsContact CB-NE2 3.33Å; C45-H49 WeakPolarHBondContact CB-NE2 3.4Å; F47-H49 PolarHBondContact O-CD2 2.97Å; F47-H49 PolarHBondContact O-N 3.45Å; H49-P51 WeakPolarHBondContact O-CD 3.45Å
50D77.6Confident64Low15 Ų1583.4 Ų83.48%0.0844%0.444CS..  trans-76.6112.2-178.7-175.9-24.7000110.7R29 F33 W48 S52 V53R29-D50 IonicContact CZ-OD2 2.73Å; R29-D50 IonicContact NE-OD2 3.23Å; R29-D50 IonicContact NH2-OD2 2.77Å; R29-D50 PolarHBondContact NH2-OD2 3.09Å; F33-D50 WeakPolarHBondContact CE1-O 3.41Å; W48-D50 HydrophobicContact CE3-CB 4.23Å; W48-D50 HydrophobicContact CH2-CB 3.72Å; W48-D50 VanDerWaalsContact CH2-CG 3.43Å; W48-D50 HydrophobicContact CZ2-CB 4.12Å; W48-D50 HydrophobicContact CZ3-CB 3.79Å; D50-S52 VanDerWaalsContact CG-OG 3.22Å; D50-S52 PolarHBondContact O-N 3.07Å; D50-S52 VanDerWaalsContact O-N 3.07Å; D50-S52 VanDerWaalsContact OD1-CB 3.28Å; D50-S52 WeakPolarHBondContact OD1-CB 3.26Å; D50-S52 PolarHBondContact OD1-N 3.05Å; D50-S52 PolarHBondContact OD1-OG 2.64Å; D50-S52 PolarHBondContact OD2-OG 3.25Å; D50-V53 HydrophobicContact CB-CG2 3.93Å; D50-V53 PolarHBondContact O-N 3.03Å
51P67.8Low62.9Low77 Ų7785.7 Ų85.750%0.545%0.451SS..THydrogen-bonded Turntrans-67.8-10.4-174.8-19.534.3000114.3H49 V53H49-P51 WeakPolarHBondContact O-CD 3.45Å; P51-V53 VanDerWaalsContact C-N 3.34Å
52S68.1Low62.1Low65 Ų6581.8 Ų81.846%0.45544%0.438SS..THydrogen-bonded Turntrans-74.2-25.5172.472.70000112.6D50 K54D50-S52 VanDerWaalsContact CG-OG 3.22Å; D50-S52 PolarHBondContact O-N 3.07Å; D50-S52 VanDerWaalsContact O-N 3.07Å; D50-S52 VanDerWaalsContact OD1-CB 3.28Å; D50-S52 WeakPolarHBondContact OD1-CB 3.26Å; D50-S52 PolarHBondContact OD1-N 3.05Å; D50-S52 PolarHBondContact OD1-OG 2.64Å; D50-S52 PolarHBondContact OD2-OG 3.25Å; S52-K54 VanDerWaalsContact C-N 3.33Å; S52-K54 PolarHBondContact O-N 2.83Å
53V63Low61.7Low41 Ų4187.1 Ų87.125%0.24845%0.45CS..SBendtrans-75.586179.7-175.60000109.3F33 D50 P51F33-V53 HydrophobicContact CD1-CB 4.43Å; F33-V53 HydrophobicContact CE1-CB 4.14Å; D50-V53 HydrophobicContact CB-CG2 3.93Å; D50-V53 PolarHBondContact O-N 3.03Å; P51-V53 VanDerWaalsContact C-N 3.34Å
54K51.3Low61.6Low153 Ų15384.4 Ų84.467%0.66545%0.446SS*.  trans-56.7134171.3-65.1-179.7-178.7179.20109.1S52 N56S52-K54 VanDerWaalsContact C-N 3.33Å; S52-K54 PolarHBondContact O-N 2.83Å; K54-N56 PolarHBondContact O-N 3.27Å
55P42.2Very low62Low96 Ų9680.2 Ų80.262%0.62342%0.424SS*.  trans-56.8113.4174.923.5-33.2000108.5V57P55-V57 PolarHBondContact O-N 3.08Å
56N37.9Very low61.7Low118 Ų11884.1 Ų84.163%0.63144%0.444SS*.  trans-70.5119.7-166.4-163.1-8.1000108.4K54 V58K54-N56 PolarHBondContact O-N 3.27Å; N56-V58 HydrophobicContact CB-CG2 3.76Å; N56-V58 WeakPolarHBondContact O-CG2 3.11Å; N56-V58 PolarHBondContact O-N 2.72Å
57V36.1Very low61.5Low128 Ų12885 Ų8578%0.77645%0.447SS*.  trans-78.569.5179.2-173.30000107.9P55 N59P55-V57 PolarHBondContact O-N 3.08Å; V57-N59 VanDerWaalsContact C-N 3.31Å; V57-N59 PolarHBondContact O-N 3.35Å
58V34.1Very low61.2Low70 Ų7084.2 Ų84.242%0.42444%0.441SS..  trans-74.987.8-175.5-155.40000109.1N56 L60N56-V58 HydrophobicContact CB-CG2 3.76Å; N56-V58 WeakPolarHBondContact O-CG2 3.11Å; N56-V58 PolarHBondContact O-N 2.72Å; V58-L60 HydrophobicContact CG1-CB 3.79Å; V58-L60 HydrophobicContact CG1-CD1 3.9Å; V58-L60 HydrophobicContact CG1-CG 4.46Å; V58-L60 PolarHBondContact O-N 3.26Å
59N37.3Very low60.8Low147 Ų14782.9 Ų82.979%0.78644%0.438SS*.  trans-63.772.9151.4-78-0.6000107.6V57 I61V57-N59 VanDerWaalsContact C-N 3.31Å; V57-N59 PolarHBondContact O-N 3.35Å; N59-I61 PolarHBondContact O-N 3.02Å
60L41.3Very low60.4Low128 Ų12887.2 Ų87.267%0.6746%0.461SS*.  trans-7298.1-179.3-169.974.4000107.5V58 K62V58-L60 HydrophobicContact CG1-CB 3.79Å; V58-L60 HydrophobicContact CG1-CD1 3.9Å; V58-L60 HydrophobicContact CG1-CG 4.46Å; V58-L60 PolarHBondContact O-N 3.26Å; L60-K62 VanDerWaalsContact C-N 3.28Å; L60-K62 PolarHBondContact O-N 3.01Å
61I45.8Very low60.4Low111 Ų11193.6 Ų93.657%0.56950%0.496SS*.  trans-61.194.2173.4-55.5176.8000107.3N59 K63 V87N59-I61 PolarHBondContact O-N 3.02Å; I61-K63 PolarHBondContact O-N 2.87Å; I61-V87 HydrophobicContact CG2-CG1 3.9Å
62K58.2Low61.1Low80 Ų8095.9 Ų95.935%0.34850%0.5SS..PPolyproline II helixtrans-66.4130.3178.7-70.2-171.2-178.6-1760108.1L60 C79 F81L60-K62 VanDerWaalsContact C-N 3.28Å; L60-K62 PolarHBondContact O-N 3.01Å; K62-C79 PolarHBondContact NZ-O 2.93Å; K62-F81 WeakPolarHBondContact CD-O 3.35Å
63K66.4Low61.9Low148 Ų14893.9 Ų93.964%0.64349%0.486SS*.PPolyproline II helixtrans-60.4141.6166.3-67.4-176.7178.5-177.20109I61 F81 S82I61-K63 PolarHBondContact O-N 2.87Å; K63-F81 HydrophobicContact CB-CD1 4.2Å; K63-F81 CarbonylContact O-C 3.55Å; K63-F81 WeakPolarHBondContact O-CA 3.48Å; K63-F81 WeakPolarHBondContact O-CB 3.47Å; K63-S82 PolarHBondContact O-N 3.45Å
64P71Confident62.8Low51 Ų51101.6 Ų101.633%0.33152%0.516SS..BIsolated β-bridgetrans-62145.2-177.824.3-33.9000112.6L66 L95P64-L66 PolarHBondContact O-N 3.35Å; P64-L95 HydrophobicContact CB-CD1 3.74Å; P64-L95 HydrophobicContact CG-CD1 4.22Å
65C79.9Confident64Low4 Ų4101.8 Ų101.83%0.02751%0.513CS..  trans-80108.9-176.4-178.40000111.1F67 Y68 A69 C79 F81 S82C65-F67 PolarHBondContact O-N 3.09Å; C65-Y68 PolarHBondContact O-N 2.85Å; C65-Y68 VanDerWaalsContact O-N 3.1Å; C65-Y68 PolarHBondContact SG-N 3.34Å; C65-A69 WeakPolarHBondContact O-CB 3.5Å; C65-A69 PolarHBondContact O-N 2.87Å; C65-C79 PolarHBondContact SG-SG 3.14Å; C65-F81 VanDerWaalsContact CA-CB 3.47Å; C65-F81 HydrophobicContact CB-CB 3.49Å; C65-F81 VanDerWaalsContact CB-CB 3.49Å; C65-S82 WeakPolarHBondContact CB-O 3.23Å; C65-S82 PolarHBondContact N-O 2.82Å
66L76.5Confident65.4Low85 Ų8598.8 Ų98.845%0.44550%0.499SS..THydrogen-bonded Turntrans-57.2-34.5178.3-65.3170.9000113P64 N70 Y98P64-L66 PolarHBondContact O-N 3.35Å; L66-N70 PolarHBondContact O-N 2.93Å; L66-Y98 HydrophobicContact CD2-CE1 3.64Å; L66-Y98 VanDerWaalsContact CD2-OH 3.32Å; L66-Y98 WeakPolarHBondContact CD2-OH 3.31Å
67F79.5Confident66.8Low116 Ų11699.8 Ų99.851%0.50951%0.505SS..THydrogen-bonded Turntrans-77-33.4177.3-63.9-77.6000112.5C65 N70 N71 Q72 C73C65-F67 PolarHBondContact O-N 3.09Å; F67-N70 CarbonylContact O-C 3.53Å; F67-N70 PolarHBondContact O-N 2.93Å; F67-N71 PolarHBondContact O-N 3.14Å; F67-N71 VanDerWaalsContact O-N 3.14Å; F67-Q72 HydrophobicContact CB-CB 4.43Å; F67-Q72 HydrophobicContact CD1-CB 4.34Å; F67-Q72 WeakPolarHBondContact O-CA 3.27Å; F67-Q72 PolarHBondContact O-N 2.89Å; F67-C73 HydrophobicContact CB-CB 4.11Å; F67-C73 PolarHBondContact O-N 2.9Å
68Y81.8Confident68.4Low91 Ų91100.8 Ų100.836%0.35750%0.499SS..THydrogen-bonded Turntrans-72.1-39.1174.7-176.6-100.1000111C65 N70 N71 C73 H83 I85C65-Y68 PolarHBondContact O-N 2.85Å; C65-Y68 VanDerWaalsContact O-N 3.1Å; C65-Y68 PolarHBondContact SG-N 3.34Å; Y68-N70 PolarHBondContact O-N 2.88Å; Y68-N71 PolarHBondContact O-N 2.68Å; Y68-C73 HydrophobicContact CD2-CB 4.43Å; Y68-H83 VanDerWaalsContact CB-CD2 3.45Å; Y68-H83 WeakPolarHBondContact CB-CD2 3.43Å; Y68-H83 HydrophobicContact CD1-CB 3.93Å; Y68-H83 HydrophobicContact CD2-CB 4.08Å; Y68-H83 AromaticContact CD2-CD2 3.73Å; Y68-H83 AromaticContact CD2-CE1 3.69Å; Y68-H83 AromaticContact CD2-CG 3.55Å; Y68-H83 AromaticContact CD2-ND1 3.53Å; Y68-H83 AromaticContact CD2-NE2 3.83Å; Y68-H83 HydrophobicContact CE1-CB 3.88Å; Y68-H83 WeakPolarHBondContact CE1-O 3.36Å; Y68-H83 HydrophobicContact CE2-CB 4.02Å; Y68-H83 AromaticContact CE2-CG 3.9Å; Y68-H83 AromaticContact CE2-ND1 3.81Å; Y68-H83 HydrophobicContact CG-CB 4.03Å; Y68-H83 AromaticContact CG-CD2 3.49Å; Y68-H83 VanDerWaalsContact CG-CD2 3.49Å; Y68-H83 AromaticContact CG-CG 3.64Å; Y68-H83 AromaticContact CG-NE2 3.89Å; Y68-I85 HydrophobicContact CE1-CD1 4.45Å; Y68-I85 HydrophobicContact CE1-CG1 4.26Å
69A77.6Confident70.5Confident10 Ų1097.8 Ų97.88%0.08348%0.481CS..THydrogen-bonded Turntrans-57.5-21.9172.300000113.2C65 L95 R99C65-A69 WeakPolarHBondContact O-CB 3.5Å; C65-A69 PolarHBondContact O-N 2.87Å; A69-L95 HydrophobicContact CB-CD1 4.47Å; A69-R99 PolarHBondContact O-NE 3.12Å; A69-R99 PolarHBondContact O-NH2 3.25Å
70N76Confident72.4Confident97 Ų9795.6 Ų95.652%0.51948%0.477SS..THydrogen-bonded Turntrans-111.314.6178.1-70.413.7000113.8L66 F67 Y68 Q72L66-N70 PolarHBondContact O-N 2.93Å; F67-N70 CarbonylContact O-C 3.53Å; F67-N70 PolarHBondContact O-N 2.93Å; Y68-N70 PolarHBondContact O-N 2.88Å; N70-Q72 WeakPolarHBondContact O-CG 3.27Å; N70-Q72 PolarHBondContact O-N 2.83Å; N70-Q72 VanDerWaalsContact O-N 3.14Å
71N76.7Confident74.1Confident149 Ų14994.4 Ų94.480%0.79747%0.467SS*.THydrogen-bonded Turntrans58.220.6-179.3-58.6-7.5000116.1F67 Y68F67-N71 PolarHBondContact O-N 3.14Å; F67-N71 VanDerWaalsContact O-N 3.14Å; Y68-N71 PolarHBondContact O-N 2.68Å
72Q83.3Confident75.3Confident125 Ų12589.7 Ų89.758%0.58444%0.444SS*.  trans-109.26.3-176.4-72.7171.5-200114.1F67 N70 K74F67-Q72 HydrophobicContact CB-CB 4.43Å; F67-Q72 HydrophobicContact CD1-CB 4.34Å; F67-Q72 WeakPolarHBondContact O-CA 3.27Å; F67-Q72 PolarHBondContact O-N 2.89Å; N70-Q72 WeakPolarHBondContact O-CG 3.27Å; N70-Q72 PolarHBondContact O-N 2.83Å; N70-Q72 VanDerWaalsContact O-N 3.14Å; Q72-K74 PolarHBondContact O-N 2.96Å
73C83.6Confident76Confident24 Ų2487.5 Ų87.516%0.16244%0.435CS..  trans-76.993.6-174.5-1670000113.4F67 Y68 Y75 H83F67-C73 HydrophobicContact CB-CB 4.11Å; F67-C73 PolarHBondContact O-N 2.9Å; Y68-C73 HydrophobicContact CD2-CB 4.43Å; C73-Y75 PolarHBondContact O-N 2.67Å; C73-H83 VanDerWaalsContact SG-CE1 3.58Å; C73-H83 PolarHBondContact SG-NE2 3.17Å
74K83.4Confident76Confident203 Ų20385.5 Ų85.588%0.88343%0.431SS*.THydrogen-bonded Turntrans-65.3-0.7174.5-58.3-171.1179.1-173.10115.1Q72Q72-K74 PolarHBondContact O-N 2.96Å
75Y75.2Confident75.4Confident157 Ų15786.5 Ų86.562%0.61643%0.433SS*.THydrogen-bonded Turntrans-98-16.8-173.8-58.8-74.1000114.4C73 D77 K78C73-Y75 PolarHBondContact O-N 2.67Å; Y75-D77 PolarHBondContact O-N 2.88Å; Y75-K78 WeakPolarHBondContact O-CA 3.5Å; Y75-K78 VanDerWaalsContact O-CB 3.26Å; Y75-K78 WeakPolarHBondContact O-CB 3.29Å; Y75-K78 PolarHBondContact O-N 2.82Å
76G72.1Confident74.3Confident32 Ų3292.3 Ų92.333%0.3346%0.464SS..G310 helixtrans50.3-139.4-175.800000112.2K78 C79 H83G76-K78 PolarHBondContact O-N 2.92Å; G76-C79 VanDerWaalsContact O-CB 3.3Å; G76-C79 WeakPolarHBondContact O-CB 3.41Å; G76-C79 PolarHBondContact O-N 3.42Å; G76-H83 PolarHBondContact O-CE1 3.33Å; G76-H83 PolarHBondContact O-ND1 2.82Å
77D66.5Low73.1Confident140 Ų14090.6 Ų90.675%0.74946%0.456SS*.G310 helixtrans-62.4-16.8179.6-48.5-43.7000113.7Y75 C79Y75-D77 PolarHBondContact O-N 2.88Å; D77-C79 PolarHBondContact O-N 2.83Å
78K70.3Confident71.4Confident148 Ų14892.8 Ų92.864%0.64347%0.468SS*.G310 helixtrans-750.7175.1-51.5178.2-177.5173.30112.7Y75 G76 Q164Y75-K78 WeakPolarHBondContact O-CA 3.5Å; Y75-K78 VanDerWaalsContact O-CB 3.26Å; Y75-K78 WeakPolarHBondContact O-CB 3.29Å; Y75-K78 PolarHBondContact O-N 2.82Å; G76-K78 PolarHBondContact O-N 2.92Å; K78-Q164 VanDerWaalsContact CA-NE2 3.34Å; K78-Q164 PolarHBondContact O-NE2 2.84Å
79C78Confident69.5Low8 Ų890.4 Ų90.45%0.05446%0.462CS..  trans-68132.8-179.4-162.50000113.2K62 C65 G76 D77 F81 H83K62-C79 PolarHBondContact NZ-O 2.93Å; C65-C79 PolarHBondContact SG-SG 3.14Å; G76-C79 VanDerWaalsContact O-CB 3.3Å; G76-C79 WeakPolarHBondContact O-CB 3.41Å; G76-C79 PolarHBondContact O-N 3.42Å; D77-C79 PolarHBondContact O-N 2.83Å; C79-F81 PolarHBondContact O-N 2.86Å; C79-F81 PolarHBondContact SG-N 2.92Å; C79-H83 VanDerWaalsContact CB-NE2 3.27Å; C79-H83 WeakPolarHBondContact CB-NE2 3.4Å
80S77.9Confident68Low100 Ų10098.6 Ų98.670%0.69950%0.504SS*.SBendtrans-68.7-19.3173.5-49.60000113.5
81F75.6Confident66.5Low103 Ų10398.3 Ų98.345%0.45251%0.51SS..SBendtrans-100.5166.2177.6-62.8-85.1000111K62 K63 C65 C79K62-F81 WeakPolarHBondContact CD-O 3.35Å; K63-F81 HydrophobicContact CB-CD1 4.2Å; K63-F81 CarbonylContact O-C 3.55Å; K63-F81 WeakPolarHBondContact O-CA 3.48Å; K63-F81 WeakPolarHBondContact O-CB 3.47Å; C65-F81 VanDerWaalsContact CA-CB 3.47Å; C65-F81 HydrophobicContact CB-CB 3.49Å; C65-F81 VanDerWaalsContact CB-CB 3.49Å; C79-F81 PolarHBondContact O-N 2.86Å; C79-F81 PolarHBondContact SG-N 2.92Å
82S72.8Confident65Low13 Ų1394.6 Ų94.69%0.09151%0.506CS..BIsolated β-bridgetrans-76.4132.4-179-1570000111.7K63 C65 D84K63-S82 PolarHBondContact O-N 3.45Å; C65-S82 WeakPolarHBondContact CB-O 3.23Å; C65-S82 PolarHBondContact N-O 2.82Å; S82-D84 WeakPolarHBondContact OG-CB 3.37Å; S82-D84 PolarHBondContact OG-N 2.83Å; S82-D84 PolarHBondContact OG-O 2.87Å
83H72Confident63.2Low34 Ų3493.1 Ų93.116%0.15750%0.502CS..  trans-94.9-14.4161.8-68.2-175.6000111.7Y68 C73 G76 C79 I85Y68-H83 VanDerWaalsContact CB-CD2 3.45Å; Y68-H83 WeakPolarHBondContact CB-CD2 3.43Å; Y68-H83 HydrophobicContact CD1-CB 3.93Å; Y68-H83 HydrophobicContact CD2-CB 4.08Å; Y68-H83 AromaticContact CD2-CD2 3.73Å; Y68-H83 AromaticContact CD2-CE1 3.69Å; Y68-H83 AromaticContact CD2-CG 3.55Å; Y68-H83 AromaticContact CD2-ND1 3.53Å; Y68-H83 AromaticContact CD2-NE2 3.83Å; Y68-H83 HydrophobicContact CE1-CB 3.88Å; Y68-H83 WeakPolarHBondContact CE1-O 3.36Å; Y68-H83 HydrophobicContact CE2-CB 4.02Å; Y68-H83 AromaticContact CE2-CG 3.9Å; Y68-H83 AromaticContact CE2-ND1 3.81Å; Y68-H83 HydrophobicContact CG-CB 4.03Å; Y68-H83 AromaticContact CG-CD2 3.49Å; Y68-H83 VanDerWaalsContact CG-CD2 3.49Å; Y68-H83 AromaticContact CG-CG 3.64Å; Y68-H83 AromaticContact CG-NE2 3.89Å; C73-H83 VanDerWaalsContact SG-CE1 3.58Å; C73-H83 PolarHBondContact SG-NE2 3.17Å; G76-H83 PolarHBondContact O-CE1 3.33Å; G76-H83 PolarHBondContact O-ND1 2.82Å; C79-H83 VanDerWaalsContact CB-NE2 3.27Å; C79-H83 WeakPolarHBondContact CB-NE2 3.4Å; H83-I85 PolarHBondContact O-N 3.48Å
84D65.9Low61.7Low106 Ų10694.9 Ų94.957%0.56751%0.512SS*.  trans-67.8120.8175.2-172.1-4.8000109.4S82 V87S82-D84 WeakPolarHBondContact OG-CB 3.37Å; S82-D84 PolarHBondContact OG-N 2.83Å; S82-D84 PolarHBondContact OG-O 2.87Å; D84-V87 HydrophobicContact CB-CG2 3.7Å; D84-V87 WeakPolarHBondContact OD2-CG2 3.2Å
85I58.6Low59.9Low72 Ų7286.2 Ų86.237%0.36948%0.475SS..THydrogen-bonded Turntrans-78.9-24.1-160.3-69177.5000111.9Y68 H83 L95Y68-I85 HydrophobicContact CE1-CD1 4.45Å; Y68-I85 HydrophobicContact CE1-CG1 4.26Å; H83-I85 PolarHBondContact O-N 3.48Å; I85-L95 HydrophobicContact CB-CD2 4.5Å; I85-L95 HydrophobicContact CG1-CD2 4.48Å; I85-L95 HydrophobicContact CG2-CD2 4.07Å; I85-L95 WeakPolarHBondContact O-CB 3.37Å
86D56.2Low59.1Low126 Ų12686.7 Ų86.767%0.67448%0.48SS*.THydrogen-bonded Turntrans-109.310.4-168.3-61.4-60.2000113.8Q88D86-Q88 PolarHBondContact O-N 2.98Å
87V52.1Low58.6Low48 Ų4889.7 Ų89.729%0.29149%0.486SS..  trans-70.293.1179.6-177.40000111.8I61 D84 N89I61-V87 HydrophobicContact CG2-CG1 3.9Å; D84-V87 HydrophobicContact CB-CG2 3.7Å; D84-V87 WeakPolarHBondContact OD2-CG2 3.2Å; V87-N89 PolarHBondContact O-N 3.14Å; V87-N89 PolarHBondContact O-ND2 2.85Å
88Q44.4Very low57.9Low162 Ų16286.8 Ų86.876%0.75747%0.465SS*.  trans-56117.1170.5-62.4-177.28.600110.5D86D86-Q88 PolarHBondContact O-N 2.98Å
89N42.2Very low57.1Low42 Ų4284.3 Ų84.323%0.22545%0.452CS..  trans-90.9159.5170-89.2-101.7000110.4V87 S91 G92V87-N89 PolarHBondContact O-N 3.14Å; V87-N89 PolarHBondContact O-ND2 2.85Å; N89-S91 PolarHBondContact O-N 2.78Å; N89-G92 PolarHBondContact O-N 3.38Å
90N44.2Very low56.4Low181 Ų18186.6 Ų86.697%0.96847%0.471SS*.THydrogen-bonded Turntrans-72.834.7-173-132.714.6000114.1
91S45.4Very low55.4Low92 Ų9286 Ų8664%0.64346%0.463SS*.THydrogen-bonded Turntrans-140.715.3-178.965.60000112.9N89 I93N89-S91 PolarHBondContact O-N 2.78Å; S91-I93 PolarHBondContact O-N 2.83Å
92G45.6Very low54.3Low70 Ų7086.6 Ų86.672%0.72247%0.466SS*.SBendtrans67.123.5161.800000117.6N89N89-G92 PolarHBondContact O-N 3.38Å
93I44.2Very low52.8Low94 Ų9495 Ų9548%0.48250%0.5SS..  trans-129.1121.8-179.9-67.2176.4000109.3S91 E97S91-I93 PolarHBondContact O-N 2.83Å; I93-E97 HydrophobicContact CG2-CB 3.86Å
94T53.1Low51.2Low61 Ų6199.3 Ų99.337%0.37453%0.529SS..  trans-75.7165.4175.364.70000112.2K96 E97 Y98T94-K96 PolarHBondContact O-N 2.92Å; T94-K96 PolarHBondContact OG1-N 3.16Å; T94-E97 VanDerWaalsContact CB-OE2 3.24Å; T94-E97 WeakPolarHBondContact CB-OE2 3.29Å; T94-E97 VanDerWaalsContact CG2-OE2 3.28Å; T94-E97 WeakPolarHBondContact CG2-OE2 3.37Å; T94-E97 PolarHBondContact N-OE2 3.47Å; T94-E97 PolarHBondContact O-N 2.69Å; T94-E97 WeakPolarHBondContact OG1-CG 3.33Å; T94-E97 PolarHBondContact OG1-N 2.75Å; T94-E97 VanDerWaalsContact OG1-N 3.16Å; T94-E97 PolarHBondContact OG1-OE2 3.24Å; T94-Y98 PolarHBondContact O-N 3.41Å
95L45Very low49.6Very low21 Ų2199.7 Ų99.711%0.1154%0.535CS..Hα-helixtrans-63.9-25.6173.6-157.675.3000112.5P64 A69 I85 R99P64-L95 HydrophobicContact CB-CD1 3.74Å; P64-L95 HydrophobicContact CG-CD1 4.22Å; A69-L95 HydrophobicContact CB-CD1 4.47Å; I85-L95 HydrophobicContact CB-CD2 4.5Å; I85-L95 HydrophobicContact CG1-CD2 4.48Å; I85-L95 HydrophobicContact CG2-CD2 4.07Å; I85-L95 WeakPolarHBondContact O-CB 3.37Å; L95-R99 VanDerWaalsContact O-CB 3.3Å; L95-R99 WeakPolarHBondContact O-CB 3.21Å; L95-R99 WeakPolarHBondContact O-CD 3.42Å; L95-R99 VanDerWaalsContact O-CG 3.26Å; L95-R99 WeakPolarHBondContact O-CG 3.32Å; L95-R99 PolarHBondContact O-N 2.8Å
96K58.1Low48.1Very low167 Ų16799.6 Ų99.673%0.72655%0.552SS**Hα-helixtrans-68.4-47.5173.2-70.6177.8-179.9171.50111T94 R99 A100T94-K96 PolarHBondContact O-N 2.92Å; T94-K96 PolarHBondContact OG1-N 3.16Å; K96-R99 PolarHBondContact O-N 3.19Å; K96-A100 PolarHBondContact O-N 2.94Å
97E62.6Low46.7Very low96 Ų96100.5 Ų100.545%0.44956%0.561SS.*Hα-helixtrans-67.7-37.5177-69.6155.6131.200112.2I93 T94 A100 T101I93-E97 HydrophobicContact CG2-CB 3.86Å; T94-E97 VanDerWaalsContact CB-OE2 3.24Å; T94-E97 WeakPolarHBondContact CB-OE2 3.29Å; T94-E97 VanDerWaalsContact CG2-OE2 3.28Å; T94-E97 WeakPolarHBondContact CG2-OE2 3.37Å; T94-E97 PolarHBondContact N-OE2 3.47Å; T94-E97 PolarHBondContact O-N 2.69Å; T94-E97 WeakPolarHBondContact OG1-CG 3.33Å; T94-E97 PolarHBondContact OG1-N 2.75Å; T94-E97 VanDerWaalsContact OG1-N 3.16Å; T94-E97 PolarHBondContact OG1-OE2 3.24Å; E97-A100 WeakPolarHBondContact O-CB 3.24Å; E97-A100 PolarHBondContact O-N 3.32Å; E97-A100 VanDerWaalsContact O-N 3.17Å; E97-T101 PolarHBondContact O-N 2.9Å; E97-T101 PolarHBondContact O-OG1 3.02Å
98Y51.7Low45.6Very low78 Ų78105.4 Ų105.431%0.30658%0.581SS.*Hα-helixtrans-65-37.6173-174.5-99.5000112.7L66 T94 A100 T101 K102L66-Y98 HydrophobicContact CD2-CE1 3.64Å; L66-Y98 VanDerWaalsContact CD2-OH 3.32Å; L66-Y98 WeakPolarHBondContact CD2-OH 3.31Å; T94-Y98 PolarHBondContact O-N 3.41Å; Y98-A100 VanDerWaalsContact C-N 3.33Å; Y98-T101 PolarHBondContact O-OG1 3.04Å; Y98-T101 VanDerWaalsContact O-OG1 3.12Å; Y98-K102 HydrophobicContact CE1-CD 4.09Å; Y98-K102 PolarHBondContact O-N 3.44Å; Y98-K102 WeakPolarHBondContact OH-CE 3.2Å; Y98-K102 PolarHBondContact OH-NZ 3.45Å; Y98-K102 VanDerWaalsContact OH-NZ 3.16Å
99R54Low44.9Very low97 Ų97105.8 Ų105.837%0.36659%0.586SS.*Hα-helixtrans-69.1-30.2171.8-78.6169160.1165.4-10.2112.1A69 L95 K96 K103A69-R99 PolarHBondContact O-NE 3.12Å; A69-R99 PolarHBondContact O-NH2 3.25Å; L95-R99 VanDerWaalsContact O-CB 3.3Å; L95-R99 WeakPolarHBondContact O-CB 3.21Å; L95-R99 WeakPolarHBondContact O-CD 3.42Å; L95-R99 VanDerWaalsContact O-CG 3.26Å; L95-R99 WeakPolarHBondContact O-CG 3.32Å; L95-R99 PolarHBondContact O-N 2.8Å; K96-R99 PolarHBondContact O-N 3.19Å; R99-K103 PolarHBondContact O-N 3.25Å
100A62.1Low44.2Very low56 Ų56108 Ų10846%0.46360%0.598SS.*Hα-helixtrans-70.9-47.2173.600000112.2K96 E97 Y98 K102 K103K96-A100 PolarHBondContact O-N 2.94Å; E97-A100 WeakPolarHBondContact O-CB 3.24Å; E97-A100 PolarHBondContact O-N 3.32Å; E97-A100 VanDerWaalsContact O-N 3.17Å; Y98-A100 VanDerWaalsContact C-N 3.33Å; A100-K102 PolarHBondContact O-N 3.46Å; A100-K103 PolarHBondContact O-N 3.44Å
101T58.4Low43.6Very low87 Ų87107.7 Ų107.753%0.53460%0.595SS.*Hα-helixtrans-61.7-31.4179.654.10000112.8E97 Y98E97-T101 PolarHBondContact O-N 2.9Å; E97-T101 PolarHBondContact O-OG1 3.02Å; Y98-T101 PolarHBondContact O-OG1 3.04Å; Y98-T101 VanDerWaalsContact O-OG1 3.12Å
102K50.9Low43.1Very low116 Ų116111.1 Ų111.150%0.50460%0.6SS.*G310 helixtrans-78.3-12.9173.2-83.7-166.7164.5-178.50116Y98 A100 V104Y98-K102 HydrophobicContact CE1-CD 4.09Å; Y98-K102 PolarHBondContact O-N 3.44Å; Y98-K102 WeakPolarHBondContact OH-CE 3.2Å; Y98-K102 PolarHBondContact OH-NZ 3.45Å; Y98-K102 VanDerWaalsContact OH-NZ 3.16Å; A100-K102 PolarHBondContact O-N 3.46Å; K102-V104 VanDerWaalsContact C-N 3.25Å; K102-V104 PolarHBondContact O-N 2.76Å
103K42.9Very low42.3Very low189 Ų189112.2 Ų112.282%0.82260%0.603SS**G310 helixtrans-78.3-5.1174.7-85.7-170.1171.7-1680114R99 A100R99-K103 PolarHBondContact O-N 3.25Å; A100-K103 PolarHBondContact O-N 3.44Å
104V36.4Very low41.8Very low124 Ų124115.1 Ų115.175%0.75262%0.619SS**G310 helixtrans-102.1-6.8-172.7-172.80000113.2K102K102-V104 VanDerWaalsContact C-N 3.25Å; K102-V104 PolarHBondContact O-N 2.76Å
105T33.2Very low40.7Very low115 Ų115120.4 Ų120.471%0.70664%0.639SS**SBendtrans-128.385.6177.858.80000110.9
106G27.6Very low40Very low69 Ų69124.2 Ų124.271%0.71167%0.668SS**  trans-87.2142.3-176.600000114.4
107V27.3Very low38.8Very low145 Ų145123.3 Ų123.388%0.87968%0.676SS**  trans-136.5118.1150.2-179.90000105.9
108H28.7Very low37.1Very low152 Ų152124.4 Ų124.470%0.70469%0.69SS**  trans-78.2154.1176-81.4-109.7000111.4N110H108-N110 PolarHBondContact ND1-OD1 2.84Å
109I29Very low36.3Very low170 Ų170127.2 Ų127.287%0.87271%0.71SS**  -153.4129125.8-89.7134000106.2
110N28.5Very low35.2Very low88 Ų88130.6 Ų130.647%0.47173%0.73SS.*  trans-86.5165177.8-63.811.9000110.7H108 E112H108-N110 PolarHBondContact ND1-OD1 2.84Å; N110-E112 PolarHBondContact ND2-OE1 3.4Å
111I31.2Very low33.8Very low175 Ų175134.7 Ų134.790%0.89774%0.742SS**  -158.2149.1121.5-96150.4000106.8
112E34.1Very low32.5Very low163 Ų163134.9 Ų134.976%0.76275%0.748SS**  trans-106.4178.9-146.9-74.3142.2-173.800115.2N110N110-E112 PolarHBondContact ND2-OE1 3.4Å
113A29.2Very low31.7Very low93 Ų93138.5 Ų138.577%0.76977%0.766SS**  trans-140.3152.7-177.400000111.4
114L33.9Very low31.2Very low156 Ų156132.8 Ų132.882%0.81776%0.761SS**  trans-165115.8163.7-133.959.2000105.3
115E29.3Very low31Very low171 Ų171135.2 Ų135.280%0.79976%0.761SS**  87.2116.756.9-72.7-165.7156.700115.1
116S31.1Very low31Very low102 Ų102136.2 Ų136.271%0.71376%0.757SS**  trans44.2122.7151.2610000122.1
117T31.8Very low31.2Very low147 Ų147140.3 Ų140.390%0.90276%0.763SS**  -167.6172.4104.118.80000111.4
118T27.5Very low31.5Very low120 Ų120136.2 Ų136.274%0.73675%0.751SS**  trans-108.1145.7-17054.60000113.2
119N34.7Very low31.8Very low136 Ų136136.6 Ų136.673%0.72776%0.756SS**  169.6122.4117.9-83.11.5000113.6
120E30.7Very low31.9Very low169 Ų169133.1 Ų133.179%0.7975%0.747SS**  trans55.4150.6134.6-52.7-154.5140.900125.4
121I33.2Very low32Very low141 Ų141137.7 Ų137.772%0.72377%0.766SS**  trans7974.1154.3-62.5146.9000119.7
122S31.8Very low32Very low92 Ų92133.2 Ų133.264%0.64375%0.754SS**  81.9148.6117.583.40000124.8
123H32.7Very low32.1Very low192 Ų192130.7 Ų130.789%0.88976%0.755SS**  trans71.4139.3155.4-71.4-67.8000122.8
124G32.3Very low32.1Very low69 Ų69133.3 Ų133.371%0.71176%0.755SS**  trans101110.2176.800000112.7
125K32.2Very low31.9Very low174 Ų174131.5 Ų131.576%0.75775%0.751SS**  56.4129.255.6-75.2-176.4160.8-100.60113.1
126E34.6Very low31.9Very low136 Ų136128.8 Ų128.864%0.63675%0.751SS**  cis-160.1176.2-0-133154.2-173.200113.7
127N32.1Very low31.8Very low155 Ų155129.4 Ų129.483%0.82975%0.75SS**  trans-35.4162.3173.5-47.5-37.2000117
128G32.1Very low31.8Very low60 Ų60130 Ų13062%0.61975%0.745SS**  cis168-146.910.600000110.7
129I35.1Very low32.2Very low159 Ų159133.5 Ų133.582%0.81575%0.75SS**  trans73.2110.8176.3-47.8174.2000111.7
130S31.1Very low32.3Very low97 Ų97131 Ų13168%0.67874%0.743SS**  66.7149.764.8910000114.1
131E30.8Very low32.6Very low185 Ų185129.9 Ų129.986%0.86474%0.742SS**  cis-152.3-161.65-146.4178.9145.500112.5
132A31.8Very low32.8Very low80 Ų80129.7 Ų129.766%0.66174%0.742SS**  trans-68.1151.3-163.500000119.2
133S35.8Very low32.9Very low111 Ų111131.6 Ų131.678%0.77675%0.745SS**  trans-179.4120.9137.4-82.60000109.9
134L29.2Very low33.1Very low148 Ų148130.9 Ų130.978%0.77574%0.739SS**  88.8115.364.7-77.7173000115.6
135T29.3Very low33.2Very low117 Ų117133.1 Ų133.172%0.71874%0.739SS**  trans68.6119.7145.353.50000123.5
136S30.3Very low33.3Very low115 Ų115131.8 Ų131.880%0.80474%0.74SS**  trans79.6159.1134.990.40000118.2
137V29.1Very low33.3Very low115 Ų115130.4 Ų130.470%0.69775%0.745SS**  cis-156.3155.8-4.4950000113
138M31.5Very low33.5Very low160 Ų160127.6 Ų127.679%0.78874%0.737SS**  trans41.8133160.7-57.3-176.7-174.400122.7
139K36.5Very low33.5Very low193 Ų193131.3 Ų131.384%0.83975%0.748SS**  157.7147.5111.1-86.2170-170.91730109.8
140S35.7Very low33.4Very low84 Ų84129.6 Ų129.659%0.58775%0.749SS**  cis171.9164.7-2945.80000107.1
141N38.3Very low33.2Very low144 Ų144133 Ų13377%0.7776%0.759SS**  trans84.8146.7170.4-50.8-28.1000116.1
142L37Very low33.4Very low137 Ų137131.6 Ų131.672%0.71776%0.757SS**  cis-149.6133.41.9-154.278.4000112.4
143N34.7Very low33.3Very low133 Ų133137.6 Ų137.671%0.71176%0.762SS**  trans35.7157142.2-59-20.8000122.5
144K36.6Very low33.2Very low177 Ų177139 Ų13977%0.7776%0.761SS**  cis-168.6137.234-148.1172.5-173.6179.90112.4
145T32.8Very low33.3Very low116 Ų116139 Ų13971%0.71276%0.762SS**  trans55.3150.9145.348.10000121.9
146L36.1Very low33.3Very low146 Ų146137.6 Ų137.676%0.76476%0.756SS**  cis-144.41335.3-97.7128.8000107.9
147S34Very low33.2Very low106 Ų106138 Ų13874%0.74175%0.749SS**  69.2139.4105-640000117.6
148S36.5Very low33.2Very low96 Ų96142.6 Ų142.667%0.67176%0.756SS**  cis-165.2136.51.1460000113.8
149T32.4Very low33.1Very low138 Ų138141.5 Ų141.585%0.84776%0.757SS**  trans50.6152.6140.860.80000121.6
150C32.8Very low32.7Very low123 Ų123143.8 Ų143.883%0.83176%0.761SS**  cis-139.8166.816.152.40000113.3
151L27.1Very low32.2Very low169 Ų169145 Ų14589%0.88577%0.767SS**  trans-124.4147.8-177.1-72.9165.9000111.3
152N33.9Very low31.8Very low156 Ų156140.8 Ų140.883%0.83475%0.748SS**  trans-153.897.1146.1-132.3-0.9000108
153R30.7Very low31.5Very low205 Ų205144.4 Ų144.477%0.77476%0.758SS**  91.7124.163-150.5-170.5-172.6177.11.6112.1
154N32.9Very low31.3Very low141 Ų141143.6 Ų143.675%0.75475%0.75SS**  trans71.1142.9174.5-49.7-24.3000115.6
155N31.2Very low31Very low147 Ų147144 Ų14479%0.78675%0.751SS**  cis-144.6143.216.7-159.318.7000114.1
156C28.5Very low30.9Very low89 Ų89149 Ų14960%0.60176%0.759SS**  trans29.3138142.5-167.20000121.9
157N29.2Very low30.7Very low122 Ų122144.9 Ų144.965%0.65275%0.746SS**  cis-171.2-175.4-21.3-98.2-19.5000109.6
158Y29.3Very low30.6Very low213 Ų213145.6 Ų145.684%0.83575%0.75SS**  trans78.487.3158.2-60.4-64.8000119.3
159V28.7Very low31Very low136 Ų136146.9 Ų146.982%0.82475%0.754SS**  trans-73.3144.4156.8175.90000110.4
160R27.6Very low31.8Very low241 Ų241147.4 Ų147.491%0.90975%0.752SS**  trans-136.1114.6159.3-152.8-178.5-152.6-137.47.3109.4
161P25.2Very low33.1Very low109 Ų109145.6 Ų145.671%0.70874%0.737SS**  trans-82126.1-176.930.9-32.3000111.5F163P161-F163 PolarHBondContact O-N 2.97Å
162P31.1Very low35.3Very low57 Ų57138.8 Ų138.837%0.3770%0.703SS.*  trans-86.7107.8-178.132.4-32.4000112.8W38 P40W38-P162 HydrophobicContact CH2-CB 4.48Å; W38-P162 HydrophobicContact CZ3-CB 4.15Å; W38-P162 HydrophobicContact CZ3-CG 4.28Å; P40-P162 HydrophobicContact CG-CB 4.33Å
163F29.8Very low37.6Very low212 Ų212134.9 Ų134.993%0.9368%0.682SS**  trans40.7137.9150.4-89.5-99.6000122.6P161P161-F163 PolarHBondContact O-N 2.97Å
164Q30.6Very low40.2Very low117 Ų117126 Ų12655%0.54765%0.648SS.*PPolyproline II helixtrans-90.9144.4-171-158.41591500112.3K78K78-Q164 VanDerWaalsContact CA-NE2 3.34Å; K78-Q164 PolarHBondContact O-NE2 2.84Å
165K30.5Very low42.6Very low184 Ų184126 Ų12680%0.864%0.644SS**PPolyproline II helixtrans-68.2143.8-179.1-65.6-178.2178.9-179.30111.8
166Y31.2Very low45.2Very low223 Ų223122.9 Ų122.988%0.87564%0.639SS**PPolyproline II helixtrans-65.7151.3172-81.3-95.4000112
167A31.1Very low47.9Very low59 Ų59119 Ų11949%0.48861%0.613SS.*  trans-83.2176.1-17600000113.5V169A167-V169 PolarHBondContact O-N 2.91Å
168S32.8Very low50.9Low120 Ų120115.7 Ų115.784%0.83960%0.599SS**PPolyproline II helixtrans-58.9119.3171.545.30000111.5
169V45Very low53.8Low124 Ų124111.5 Ų111.575%0.75259%0.585SS**PPolyproline II helixtrans-85.4134.7172.6-178.50000108.9A167 T171A167-V169 PolarHBondContact O-N 2.91Å; V169-T171 PolarHBondContact O-N 2.87Å; V169-T171 VanDerWaalsContact O-N 3.15Å
170N49.7Very low56.8Low148 Ų148107.8 Ų107.879%0.79157%0.569SS**PPolyproline II helixtrans-53118.4172.2-67.7-6.6000109.6T172N170-T172 PolarHBondContact O-N 2.86Å
171T58.8Low59.8Low85 Ų85100.1 Ų100.152%0.52154%0.544SS..  trans-82.696.2178.445.80000109.9V169V169-T171 PolarHBondContact O-N 2.87Å; V169-T171 VanDerWaalsContact O-N 3.15Å
172T73.8Confident63Low27 Ų2795.2 Ų95.217%0.16651%0.511CS..  trans-71.6133.4166.1-37.10000109.4N170 A177 E181 L286N170-T172 PolarHBondContact O-N 2.86Å; T172-A177 HydrophobicContact CG2-CB 3.63Å; T172-E181 HydrophobicContact CG2-CB 4.21Å; T172-E181 HydrophobicContact CG2-CG 4.47Å; T172-E181 WeakPolarHBondContact CG2-OE1 3.47Å; T172-L286 HydrophobicContact CG2-CD2 4.29Å; T172-L286 VanDerWaalsContact O-CB 3.24Å; T172-L286 WeakPolarHBondContact O-CB 3.23Å; T172-L286 PolarHBondContact O-N 3.39Å
173D83Confident65.9Low73 Ų7396.6 Ų96.639%0.3951%0.51SS..BIsolated β-bridgetrans-78.7132.1-177.6-87.29.9000111.6Q175 A176 A177 N284D173-Q175 VanDerWaalsContact C-N 3.29Å; D173-Q175 PolarHBondContact O-N 3.47Å; D173-A176 HydrophobicContact CB-CB 4.05Å; D173-A176 PolarHBondContact O-N 3.42Å; D173-A177 WeakPolarHBondContact O-CB 3.46Å; D173-A177 PolarHBondContact O-N 2.88Å; D173-N284 CarbonylContact C-O 3.58Å; D173-N284 VanDerWaalsContact CA-O 3.26Å; D173-N284 WeakPolarHBondContact CA-O 3.5Å; D173-N284 PolarHBondContact OD2-ND2 2.83Å
174F84.8Confident68.9Low18 Ų1891.6 Ų91.68%0.07949%0.493CS..THydrogen-bonded Turntrans-56.6-42.3-175.5-171.9-89.7000112.6K244 H277 M280 E281 N284 L286F174-K244 HydrophobicContact CE1-CG 4.37Å; F174-K244 HydrophobicContact CZ-CG 4.23Å; F174-K244 WeakPolarHBondContact CZ-O 3.36Å; F174-K244 WeakPolarHBondContact O-CE 3.32Å; F174-K244 PolarHBondContact O-NZ 3.35Å; F174-H277 AromaticContact CE2-CE1 4Å; F174-H277 AromaticContact CZ-CE1 3.9Å; F174-M280 HydrophobicContact CD2-CB 4.5Å; F174-E281 HydrophobicContact CD1-CB 4.32Å; F174-E281 HydrophobicContact CD1-CG 4.39Å; F174-E281 HydrophobicContact CE1-CB 3.94Å; F174-E281 HydrophobicContact CE1-CG 3.96Å; F174-E281 HydrophobicContact CE2-CB 4.43Å; F174-E281 HydrophobicContact CZ-CB 4.01Å; F174-E281 HydrophobicContact CZ-CG 4.43Å; F174-N284 PolarHBondContact N-O 3.24Å; F174-N284 PolarHBondContact N-OD1 3.3Å; F174-N284 VanDerWaalsContact N-OD1 3.1Å; F174-L286 HydrophobicContact CD2-CD1 3.83Å; F174-L286 HydrophobicContact CE2-CD1 4.32Å
175Q83.5Confident71.8Confident142 Ų14287.9 Ų87.966%0.66448%0.477SS*.THydrogen-bonded Turntrans-77-48.6-179.4-68.7166.5-18.800111.6D173 K244 N284D173-Q175 VanDerWaalsContact C-N 3.29Å; D173-Q175 PolarHBondContact O-N 3.47Å; Q175-K244 PolarHBondContact O-NZ 3.27Å; Q175-N284 WeakPolarHBondContact CB-OD1 3.36Å; Q175-N284 WeakPolarHBondContact CG-OD1 3.48Å; Q175-N284 PolarHBondContact N-OD1 3.03Å
176A85.2Confident74.8Confident81 Ų8179.2 Ų79.267%0.66944%0.439SS*.THydrogen-bonded Turntrans-85.8-12.2-17200000115.6D173 S178D173-A176 HydrophobicContact CB-CB 4.05Å; D173-A176 PolarHBondContact O-N 3.42Å; A176-S178 PolarHBondContact O-N 2.91Å
177A85.8Confident77.8Confident8 Ų874.1 Ų74.17%0.06642%0.423CS..  trans-53128.917900000112.7T172 D173 I182 L286T172-A177 HydrophobicContact CG2-CB 3.63Å; D173-A177 WeakPolarHBondContact O-CB 3.46Å; D173-A177 PolarHBondContact O-N 2.88Å; A177-I182 HydrophobicContact CB-CD1 4.31Å; A177-I182 HydrophobicContact CB-CG1 4.1Å; A177-L286 HydrophobicContact CB-CD2 3.52Å
178S90.7Very high80.7Confident52 Ų5274.4 Ų74.436%0.36442%0.422SS..  trans-68.4157174.3700000111.6A176 A180 E181 I182A176-S178 PolarHBondContact O-N 2.91Å; S178-A180 PolarHBondContact O-N 2.83Å; S178-E181 VanDerWaalsContact CB-OE2 3.25Å; S178-E181 WeakPolarHBondContact CB-OE2 3.35Å; S178-E181 PolarHBondContact N-OE2 3.45Å; S178-E181 PolarHBondContact O-N 3.14Å; S178-E181 WeakPolarHBondContact OG-CG 3.06Å; S178-E181 PolarHBondContact OG-N 2.72Å; S178-E181 PolarHBondContact OG-OE2 3.47Å; S178-I182 WeakPolarHBondContact O-CG1 3.26Å; S178-I182 PolarHBondContact O-N 2.91Å
179K91.2Very high83.5Confident125 Ų12569 Ų6954%0.54338%0.383SS..Hα-helixtrans-56.7-37176.5-148.4-172.9-176-159.50111.6I182 Y183 M241K179-I182 PolarHBondContact O-N 2.79Å; K179-Y183 HydrophobicContact CB-CE2 4.32Å; K179-Y183 HydrophobicContact CD-CE2 3.68Å; K179-Y183 WeakPolarHBondContact CE-OH 3.12Å; K179-Y183 HydrophobicContact CG-CD2 4.15Å; K179-Y183 HydrophobicContact CG-CE2 3.61Å; K179-Y183 PolarHBondContact NZ-OH 3.36Å; K179-Y183 WeakPolarHBondContact O-CD2 3.48Å; K179-Y183 PolarHBondContact O-N 3.24Å; K179-M241 HydrophobicContact CG-CE 4.17Å; K179-M241 HydrophobicContact CG-SD 4.11Å
180A91Very high85.8Confident58 Ų5863.6 Ų63.648%0.47935%0.35SS..Hα-helixtrans-65.3-42.6178.400000113.3S178 I182 Y183 N184S178-A180 PolarHBondContact O-N 2.83Å; A180-I182 VanDerWaalsContact C-N 3.33Å; A180-I182 PolarHBondContact O-N 2.91Å; A180-Y183 PolarHBondContact O-N 3.04Å; A180-N184 WeakPolarHBondContact O-CB 3.16Å; A180-N184 PolarHBondContact O-N 2.89Å; A180-N184 PolarHBondContact O-ND2 3.41Å
181E90.3Very high87.8Confident80 Ų8059.9 Ų59.937%0.37433%0.328SS..Hα-helixtrans-64.7-38.7175.8-70.2162.3112.500111.8T172 S178 N184 L185T172-E181 HydrophobicContact CG2-CB 4.21Å; T172-E181 HydrophobicContact CG2-CG 4.47Å; T172-E181 WeakPolarHBondContact CG2-OE1 3.47Å; S178-E181 VanDerWaalsContact CB-OE2 3.25Å; S178-E181 WeakPolarHBondContact CB-OE2 3.35Å; S178-E181 PolarHBondContact N-OE2 3.45Å; S178-E181 PolarHBondContact O-N 3.14Å; S178-E181 WeakPolarHBondContact OG-CG 3.06Å; S178-E181 PolarHBondContact OG-N 2.72Å; S178-E181 PolarHBondContact OG-OE2 3.47Å; E181-N184 PolarHBondContact O-N 2.81Å; E181-L185 WeakPolarHBondContact O-CB 3.15Å; E181-L185 WeakPolarHBondContact O-CG 3.26Å; E181-L185 PolarHBondContact O-N 2.69Å
182I92.4Very high89.4Confident6 Ų658.5 Ų58.53%0.03131%0.313CS..Hα-helixtrans-63.3-48.8175.5-61.6159.6000110.3A177 S178 K179 A180 N184 L185 N186 M241 K244 L286A177-I182 HydrophobicContact CB-CD1 4.31Å; A177-I182 HydrophobicContact CB-CG1 4.1Å; S178-I182 WeakPolarHBondContact O-CG1 3.26Å; S178-I182 PolarHBondContact O-N 2.91Å; K179-I182 PolarHBondContact O-N 2.79Å; A180-I182 VanDerWaalsContact C-N 3.33Å; A180-I182 PolarHBondContact O-N 2.91Å; I182-N184 VanDerWaalsContact C-N 3.33Å; I182-N184 PolarHBondContact O-N 3.15Å; I182-L185 PolarHBondContact O-N 3.06Å; I182-N186 WeakPolarHBondContact O-CB 3.46Å; I182-N186 PolarHBondContact O-N 2.94Å; I182-M241 HydrophobicContact CG2-CE 4.34Å; I182-M241 WeakPolarHBondContact CG2-O 3.43Å; I182-K244 HydrophobicContact CD1-CB 4.12Å; I182-K244 HydrophobicContact CD1-CD 3.48Å; I182-K244 VanDerWaalsContact CD1-CD 3.48Å; I182-K244 HydrophobicContact CD1-CG 4.45Å; I182-K244 HydrophobicContact CG1-CB 4.4Å; I182-K244 HydrophobicContact CG1-CD 4.44Å; I182-L286 HydrophobicContact CG1-CD2 3.95Å
183Y92.9Very high90.2Very high86 Ų8657.2 Ų57.234%0.33731%0.305SS..Hα-helixtrans-57.2-43.9174.2-74.5-62.4000112.2K179 A180 L185 N186 H187 Q240 M241K179-Y183 HydrophobicContact CB-CE2 4.32Å; K179-Y183 HydrophobicContact CD-CE2 3.68Å; K179-Y183 WeakPolarHBondContact CE-OH 3.12Å; K179-Y183 HydrophobicContact CG-CD2 4.15Å; K179-Y183 HydrophobicContact CG-CE2 3.61Å; K179-Y183 PolarHBondContact NZ-OH 3.36Å; K179-Y183 WeakPolarHBondContact O-CD2 3.48Å; K179-Y183 PolarHBondContact O-N 3.24Å; A180-Y183 PolarHBondContact O-N 3.04Å; Y183-L185 PolarHBondContact O-N 2.77Å; Y183-N186 WeakPolarHBondContact O-CB 3.42Å; Y183-N186 PolarHBondContact O-N 2.86Å; Y183-H187 WeakPolarHBondContact O-CB 3.34Å; Y183-H187 PolarHBondContact O-N 2.86Å; Y183-Q240 HydrophobicContact CD1-CG 4.04Å; Y183-Q240 HydrophobicContact CE1-CG 3.53Å; Y183-M241 HydrophobicContact CD1-CE 4.05Å; Y183-M241 HydrophobicContact CE1-CE 3.67Å; Y183-M241 HydrophobicContact CE2-CE 4.31Å
184N92.4Very high90.6Very high107 Ų10757.9 Ų57.957%0.57230%0.304SS*.Hα-helixtrans-64.3-40.8179.6-72.6-22.9000112.3A180 E181 I182 S188A180-N184 WeakPolarHBondContact O-CB 3.16Å; A180-N184 PolarHBondContact O-N 2.89Å; A180-N184 PolarHBondContact O-ND2 3.41Å; E181-N184 PolarHBondContact O-N 2.81Å; I182-N184 VanDerWaalsContact C-N 3.33Å; I182-N184 PolarHBondContact O-N 3.15Å; N184-S188 VanDerWaalsContact O-CB 3.29Å; N184-S188 WeakPolarHBondContact O-CB 3.33Å; N184-S188 PolarHBondContact O-N 2.8Å; N184-S188 PolarHBondContact O-OG 2.84Å
185L92.1Very high90.8Very high40 Ų4064.3 Ų64.321%0.20933%0.332CS..Hα-helixtrans-66.2-41.8173.5-73.3170.1000111.6E181 I182 Y183 S188 E189 P243 L286 L288E181-L185 WeakPolarHBondContact O-CB 3.15Å; E181-L185 WeakPolarHBondContact O-CG 3.26Å; E181-L185 PolarHBondContact O-N 2.69Å; I182-L185 PolarHBondContact O-N 3.06Å; Y183-L185 PolarHBondContact O-N 2.77Å; L185-S188 PolarHBondContact O-N 2.92Å; L185-E189 PolarHBondContact O-N 3.2Å; L185-E189 VanDerWaalsContact O-N 3.12Å; L185-P243 HydrophobicContact CD1-CG 4.48Å; L185-L286 HydrophobicContact CD1-CD2 3.58Å; L185-L286 HydrophobicContact CD1-CG 3.9Å; L185-L288 HydrophobicContact CB-CD2 4.19Å; L185-L288 HydrophobicContact CD2-CD1 4.28Å; L185-L288 HydrophobicContact CD2-CG 4.37Å
186N93.7Very high91.1Very high2 Ų260.9 Ų60.91%0.01132%0.316CS..Hα-helixtrans-60.8-56.5177.8-163-67.1000111.2I182 Y183 S188 E189 L190 P239 Q240 Y242I182-N186 WeakPolarHBondContact O-CB 3.46Å; I182-N186 PolarHBondContact O-N 2.94Å; Y183-N186 WeakPolarHBondContact O-CB 3.42Å; Y183-N186 PolarHBondContact O-N 2.86Å; N186-S188 VanDerWaalsContact C-N 3.26Å; N186-S188 PolarHBondContact O-N 2.82Å; N186-E189 PolarHBondContact O-N 3.11Å; N186-L190 WeakPolarHBondContact O-CG 3.21Å; N186-L190 PolarHBondContact O-N 2.8Å; N186-L190 WeakPolarHBondContact OD1-CD1 3.43Å; N186-P239 PolarHBondContact ND2-O 2.85Å; N186-Q240 PolarHBondContact ND2-O 2.8Å; N186-Y242 WeakPolarHBondContact CB-O 3.29Å; N186-Y242 PolarHBondContact ND2-O 3.17Å
187H93.4Very high91.1Very high115 Ų11558.4 Ų58.453%0.53229%0.29SS..Hα-helixtrans-54.9-41.1176.8-177.673.5000112.3Y183 E189 L190 E191Y183-H187 WeakPolarHBondContact O-CB 3.34Å; Y183-H187 PolarHBondContact O-N 2.86Å; H187-E189 VanDerWaalsContact C-N 3.32Å; H187-E189 PolarHBondContact O-N 3.46Å; H187-L190 PolarHBondContact O-N 3.31Å; H187-E191 WeakPolarHBondContact O-CB 3.3Å; H187-E191 PolarHBondContact O-N 3.49Å
188S91.6Very high91.1Very high66 Ų6661 Ų6146%0.46231%0.306SS..Hα-helixtrans-61-36.9175.2-62.70000113N184 L185 N186 R192N184-S188 VanDerWaalsContact O-CB 3.29Å; N184-S188 WeakPolarHBondContact O-CB 3.33Å; N184-S188 PolarHBondContact O-N 2.8Å; N184-S188 PolarHBondContact O-OG 2.84Å; L185-S188 PolarHBondContact O-N 2.92Å; N186-S188 VanDerWaalsContact C-N 3.26Å; N186-S188 PolarHBondContact O-N 2.82Å; S188-R192 VanDerWaalsContact O-CB 3.23Å; S188-R192 WeakPolarHBondContact O-CB 3.45Å; S188-R192 PolarHBondContact O-N 2.88Å; S188-R192 VanDerWaalsContact O-N 3.08Å
189E92.9Very high90.7Very high5 Ų564.2 Ų64.22%0.02333%0.326CS..Hα-helixtrans-80.3-32.7177.8-163.773.5161.500112.6L185 N186 H187 R192 L193 Y242 L288 L290 R291L185-E189 PolarHBondContact O-N 3.2Å; L185-E189 VanDerWaalsContact O-N 3.12Å; N186-E189 PolarHBondContact O-N 3.11Å; H187-E189 VanDerWaalsContact C-N 3.32Å; H187-E189 PolarHBondContact O-N 3.46Å; E189-R192 CarbonylContact O-C 3.58Å; E189-R192 PolarHBondContact O-N 2.91Å; E189-R192 IonicContact OE1-CZ 3.75Å; E189-R192 IonicContact OE1-NE 2.65Å; E189-R192 IonicContact OE1-NH2 2.72Å; E189-R192 PolarHBondContact OE1-NH2 2.81Å; E189-R192 IonicContact OE2-CZ 3.21Å; E189-R192 IonicContact OE2-NE 2.73Å; E189-R192 PolarHBondContact OE2-NE 3.27Å; E189-R192 IonicContact OE2-NH2 3.45Å; E189-R192 PolarHBondContact OE2-NH2 3.27Å; E189-L193 WeakPolarHBondContact O-CB 3.47Å; E189-L193 PolarHBondContact O-N 2.81Å; E189-Y242 HydrophobicContact CB-CE1 4Å; E189-Y242 HydrophobicContact CG-CE1 3.88Å; E189-L288 HydrophobicContact CB-CD1 4.04Å; E189-L288 HydrophobicContact CB-CD2 3.85Å; E189-L288 HydrophobicContact CB-CG 4.48Å; E189-L288 HydrophobicContact CG-CD2 4.26Å; E189-L290 HydrophobicContact CG-CB 4.2Å; E189-L290 HydrophobicContact CG-CD2 4.24Å; E189-L290 WeakPolarHBondContact OE1-CB 3.09Å; E189-R291 PolarHBondContact OE1-N 2.86Å
190L93.1Very high90.3Very high12 Ų1263.3 Ų63.36%0.06333%0.327CS..Hα-helixtrans-60.2-50.6170.8-65.7175.1000110.5N186 H187 R192 L193 K194 H212 F214 I238N186-L190 WeakPolarHBondContact O-CG 3.21Å; N186-L190 PolarHBondContact O-N 2.8Å; N186-L190 WeakPolarHBondContact OD1-CD1 3.43Å; H187-L190 PolarHBondContact O-N 3.31Å; L190-R192 VanDerWaalsContact C-N 3.28Å; L190-R192 PolarHBondContact O-N 2.93Å; L190-L193 PolarHBondContact O-N 3.45Å; L190-K194 WeakPolarHBondContact O-CG 3.34Å; L190-K194 PolarHBondContact O-N 3.14Å; L190-H212 HydrophobicContact CD2-CB 3.99Å; L190-F214 HydrophobicContact CD2-CE2 3.59Å; L190-F214 HydrophobicContact CD2-CZ 3.92Å; L190-I238 HydrophobicContact CD2-CB 4.42Å; L190-I238 HydrophobicContact CD2-CD1 3.9Å; L190-I238 HydrophobicContact CD2-CG2 4.29Å
191E92.2Very high90.1Very high70 Ų7062.7 Ų62.733%0.32731%0.314SS..Hα-helixtrans-59.6-38.4174.4-82.6-69.197.800112.2H187 K195H187-E191 WeakPolarHBondContact O-CB 3.3Å; H187-E191 PolarHBondContact O-N 3.49Å; E191-K195 WeakPolarHBondContact O-CB 3.43Å; E191-K195 WeakPolarHBondContact O-CD 3.28Å; E191-K195 VanDerWaalsContact O-CG 3.28Å; E191-K195 WeakPolarHBondContact O-CG 3.03Å; E191-K195 PolarHBondContact O-N 2.78Å; E191-K195 VanDerWaalsContact O-N 3.08Å; E191-K195 VanDerWaalsContact OE2-CE 3.26Å; E191-K195 WeakPolarHBondContact OE2-CE 3.47Å; E191-K195 IonicContact OE2-NZ 3.43Å; E191-K195 PolarHBondContact OE2-NZ 3.33Å
192R90.8Very high90.1Very high56 Ų5660.1 Ų60.121%0.21130%0.303CS..Hα-helixtrans-75.1-25.8178.5-157.3-160.95856.28.8112.8S188 E189 L190 Q196S188-R192 VanDerWaalsContact O-CB 3.23Å; S188-R192 WeakPolarHBondContact O-CB 3.45Å; S188-R192 PolarHBondContact O-N 2.88Å; S188-R192 VanDerWaalsContact O-N 3.08Å; E189-R192 CarbonylContact O-C 3.58Å; E189-R192 PolarHBondContact O-N 2.91Å; E189-R192 IonicContact OE1-CZ 3.75Å; E189-R192 IonicContact OE1-NE 2.65Å; E189-R192 IonicContact OE1-NH2 2.72Å; E189-R192 PolarHBondContact OE1-NH2 2.81Å; E189-R192 IonicContact OE2-CZ 3.21Å; E189-R192 IonicContact OE2-NE 2.73Å; E189-R192 PolarHBondContact OE2-NE 3.27Å; E189-R192 IonicContact OE2-NH2 3.45Å; E189-R192 PolarHBondContact OE2-NH2 3.27Å; L190-R192 VanDerWaalsContact C-N 3.28Å; L190-R192 PolarHBondContact O-N 2.93Å; R192-Q196 WeakPolarHBondContact O-CB 3.27Å; R192-Q196 PolarHBondContact O-N 2.91Å; R192-Q196 VanDerWaalsContact O-N 3.14Å
193L91.2Very high89.6Confident0 Ų063.1 Ų63.10%032%0.323CS..Hα-helixtrans-72-49.5171.1-179.464.7000110.2E189 L190 K195 Q196 F197 L202 F214 I238 L290 L294E189-L193 WeakPolarHBondContact O-CB 3.47Å; E189-L193 PolarHBondContact O-N 2.81Å; L190-L193 PolarHBondContact O-N 3.45Å; L193-K195 PolarHBondContact O-N 3.35Å; L193-Q196 PolarHBondContact O-N 3.35Å; L193-F197 HydrophobicContact CD1-CD2 3.76Å; L193-F197 HydrophobicContact CD1-CE2 3.7Å; L193-F197 PolarHBondContact O-N 3.14Å; L193-L202 HydrophobicContact CD2-CD1 4.47Å; L193-L202 HydrophobicContact CG-CD1 4.36Å; L193-F214 HydrophobicContact CD2-CB 4.31Å; L193-F214 HydrophobicContact CD2-CD1 4.38Å; L193-F214 HydrophobicContact CD2-CD2 3.6Å; L193-F214 HydrophobicContact CD2-CE2 3.98Å; L193-F214 HydrophobicContact CD2-CG 3.82Å; L193-I238 HydrophobicContact CD2-CD1 3.99Å; L193-L290 HydrophobicContact CD1-CD2 4.25Å; L193-L290 HydrophobicContact CD2-CD2 4.29Å; L193-L294 HydrophobicContact CD1-CD1 4.5Å
194K91.1Very high89.4Confident86 Ų8662.2 Ų62.237%0.37432%0.322SS..Hα-helixtrans-58.6-26.5175.7-71.5178.5176.4-177.80113.6L190 L202 E204L190-K194 WeakPolarHBondContact O-CG 3.34Å; L190-K194 PolarHBondContact O-N 3.14Å; K194-L202 HydrophobicContact CB-CD2 4.39Å; K194-L202 HydrophobicContact CG-CD2 4.1Å; K194-E204 WeakPolarHBondContact CE-OE2 3.43Å; K194-E204 IonicContact NZ-OE1 3.6Å; K194-E204 IonicContact NZ-OE2 2.63Å; K194-E204 PolarHBondContact NZ-OE2 2.87Å
195K90Very high89Confident154 Ų15461.1 Ų61.167%0.6732%0.319SS*.THydrogen-bonded Turntrans-95.8-7.7174.3-67.3164.5-167.1164.40114.6E191 L193E191-K195 WeakPolarHBondContact O-CB 3.43Å; E191-K195 WeakPolarHBondContact O-CD 3.28Å; E191-K195 VanDerWaalsContact O-CG 3.28Å; E191-K195 WeakPolarHBondContact O-CG 3.03Å; E191-K195 PolarHBondContact O-N 2.78Å; E191-K195 VanDerWaalsContact O-N 3.08Å; E191-K195 VanDerWaalsContact OE2-CE 3.26Å; E191-K195 WeakPolarHBondContact OE2-CE 3.47Å; E191-K195 IonicContact OE2-NZ 3.43Å; E191-K195 PolarHBondContact OE2-NZ 3.33Å; L193-K195 PolarHBondContact O-N 3.35Å
196Q88Confident88.6Confident70 Ų7062.7 Ų62.733%0.32733%0.325SS..THydrogen-bonded Turntrans-88.8-33.2179.2175.1173.7-25.400112.4R192 L193R192-Q196 WeakPolarHBondContact O-CB 3.27Å; R192-Q196 PolarHBondContact O-N 2.91Å; R192-Q196 VanDerWaalsContact O-N 3.14Å; L193-Q196 PolarHBondContact O-N 3.35Å
197F87.1Confident88.2Confident28 Ų2866.2 Ų66.212%0.12335%0.35CS..SBendtrans-111141.2-178.7-68.7-83000111.1L193 L202 V216 F218 L294L193-F197 HydrophobicContact CD1-CD2 3.76Å; L193-F197 HydrophobicContact CD1-CE2 3.7Å; L193-F197 PolarHBondContact O-N 3.14Å; F197-L202 HydrophobicContact CB-CB 3.87Å; F197-L202 HydrophobicContact CB-CD2 4.45Å; F197-V216 HydrophobicContact CD1-CG1 3.77Å; F197-V216 HydrophobicContact CD2-CG1 4.19Å; F197-V216 HydrophobicContact CE1-CG1 3.6Å; F197-V216 HydrophobicContact CE2-CG1 4.03Å; F197-V216 HydrophobicContact CG-CG1 4.07Å; F197-V216 HydrophobicContact CZ-CG1 3.74Å; F197-F218 HydrophobicContact CE1-CD2 4.22Å; F197-F218 HydrophobicContact CZ-CD2 4.14Å; F197-F218 HydrophobicContact CZ-CE2 4.45Å; F197-L294 HydrophobicContact CE2-CD1 3.89Å; F197-L294 HydrophobicContact CZ-CD1 4.12Å
198P85.8Confident87.9Confident62 Ų6263 Ų6340%0.40334%0.337SS..  trans-56.6151.6166.8-2636.7000112.3D200 K201 L202P198-D200 WeakPolarHBondContact CB-OD1 3.44Å; P198-D200 PolarHBondContact O-N 3.08Å; P198-K201 HydrophobicContact CB-CG 4.47Å; P198-K201 WeakPolarHBondContact O-CA 3.48Å; P198-K201 PolarHBondContact O-N 3.48Å; P198-L202 PolarHBondContact O-N 3.19Å
199P81.5Confident87.5Confident120 Ų12068 Ų6878%0.77935%0.353SS*.THydrogen-bonded Turntrans-65.3-23.9-177.427.6-35.1000113.4K201P199-K201 PolarHBondContact O-N 3.3Å
200D83.8Confident87.3Confident106 Ų10673.6 Ų73.657%0.56738%0.383SS*.THydrogen-bonded Turntrans-71.4-15.5170.755.6-74.8000113.8P198P198-D200 WeakPolarHBondContact CB-OD1 3.44Å; P198-D200 PolarHBondContact O-N 3.08Å
201K86Confident87.2Confident45 Ų4576.2 Ų76.220%0.19639%0.393CS..THydrogen-bonded Turntrans-110.4-5179.8-58.9-142.3-174.2-162.50114.5P198 P199 V216 R217 S219 E231P198-K201 HydrophobicContact CB-CG 4.47Å; P198-K201 WeakPolarHBondContact O-CA 3.48Å; P198-K201 PolarHBondContact O-N 3.48Å; P199-K201 PolarHBondContact O-N 3.3Å; K201-V216 CarbonylContact O-C 3.57Å; K201-V216 VanDerWaalsContact O-CA 3.31Å; K201-V216 WeakPolarHBondContact O-CA 3.18Å; K201-R217 HydrophobicContact CB-CB 4.18Å; K201-R217 HydrophobicContact CD-CB 4.34Å; K201-R217 WeakPolarHBondContact CD-O 3.05Å; K201-R217 HydrophobicContact CG-CB 4.4Å; K201-R217 PolarHBondContact O-N 3.1Å; K201-S219 PolarHBondContact NZ-OG 3.36Å; K201-E231 WeakPolarHBondContact CE-OE1 3.47Å; K201-E231 IonicContact NZ-OE1 3.88Å; K201-E231 PolarHBondContact NZ-OE1 3.05Å
202L89.2Confident87.2Confident26 Ų2674.6 Ų74.614%0.13639%0.385CS..EExtended strand (participates in β ladder)trans-134.3114.1-176.9174.969.6000110.6L193 K194 F197 P198 F214 V216L193-L202 HydrophobicContact CD2-CD1 4.47Å; L193-L202 HydrophobicContact CG-CD1 4.36Å; K194-L202 HydrophobicContact CB-CD2 4.39Å; K194-L202 HydrophobicContact CG-CD2 4.1Å; F197-L202 HydrophobicContact CB-CB 3.87Å; F197-L202 HydrophobicContact CB-CD2 4.45Å; P198-L202 PolarHBondContact O-N 3.19Å; L202-F214 HydrophobicContact CD1-CB 3.85Å; L202-F214 HydrophobicContact CD1-CD1 3.74Å; L202-F214 HydrophobicContact CD1-CG 4.07Å; L202-F214 HydrophobicContact CG-CD1 4.39Å; L202-V216 HydrophobicContact CD1-CG2 3.62Å
203C83.5Confident87.2Confident69 Ų6973.8 Ų73.847%0.46638%0.384SS..EExtended strand (participates in β ladder)trans-111.2136.2170.6-176.30000109.6F214 C215C203-F214 CarbonylContact O-C 3.51Å; C203-F214 VanDerWaalsContact O-CA 3.28Å; C203-F214 WeakPolarHBondContact O-CA 3.38Å; C203-C215 HydrophobicContact CB-CB 4.37Å; C203-C215 PolarHBondContact N-O 3.32Å; C203-C215 PolarHBondContact O-N 3.37Å
204E87.9Confident87.2Confident68 Ų6873.9 Ų73.932%0.31838%0.384SS..EExtended strand (participates in β ladder)trans-91.7110.2167-169161.1-160.600107.2K194 H212 F214K194-E204 WeakPolarHBondContact CE-OE2 3.43Å; K194-E204 IonicContact NZ-OE1 3.6Å; K194-E204 IonicContact NZ-OE2 2.63Å; K194-E204 PolarHBondContact NZ-OE2 2.87Å; E204-H212 IonicContact OE1-CE1 3.64Å; E204-H212 IonicContact OE1-CG 2.69Å; E204-H212 IonicContact OE1-ND1 3.48Å; E204-H212 PolarHBondContact OE1-ND1 3.24Å; E204-F214 HydrophobicContact CB-CD1 3.81Å; E204-F214 HydrophobicContact CB-CE1 3.67Å; E204-F214 HydrophobicContact CG-CD1 3.95Å; E204-F214 HydrophobicContact CG-CE1 3.51Å; E204-F214 HydrophobicContact CG-CZ 4.05Å; E204-F214 WeakPolarHBondContact OE1-CZ 3.2Å
205V83.1Confident87.1Confident84 Ų8471.3 Ų71.351%0.50938%0.377SS..EExtended strand (participates in β ladder)trans-89.2-38.2-169.3-177.90000111M213 C215V205-M213 HydrophobicContact CB-CE 4.43Å; V205-M213 HydrophobicContact CG1-CE 4.2Å; V205-M213 PolarHBondContact N-O 3.24Å; V205-C215 HydrophobicContact CG2-CB 3.5Å; V205-C215 VanDerWaalsContact CG2-CB 3.5Å
206E83.9Confident87.2Confident72 Ų7264 Ų6434%0.33635%0.345SS..EExtended strand (participates in β ladder)trans-146.9138.6176.3-158.9-159.4148.800109.2N208 Y211 M213E206-N208 PolarHBondContact OE1-ND2 3.38Å; E206-Y211 HydrophobicContact CB-CE2 4.45Å; E206-Y211 VanDerWaalsContact CD-OH 3.22Å; E206-Y211 HydrophobicContact CG-CE2 4.47Å; E206-Y211 PolarHBondContact OE1-OH 3.43Å; E206-Y211 VanDerWaalsContact OE1-OH 3.1Å; E206-Y211 WeakPolarHBondContact OE2-CE2 3.28Å; E206-Y211 VanDerWaalsContact OE2-CZ 3.32Å; E206-Y211 PolarHBondContact OE2-OH 3.46Å; E206-M213 HydrophobicContact CB-CB 4.2Å; E206-M213 HydrophobicContact CB-CE 3.79Å; E206-M213 PolarHBondContact N-O 2.99Å; E206-M213 PolarHBondContact O-N 3Å
207S86.2Confident87.2Confident76 Ų7666.4 Ų66.453%0.53135%0.351SS..EExtended strand (participates in β ladder)trans-137.4118.817260.10000109.1
208N85.9Confident87.5Confident47 Ų4765.6 Ų65.625%0.25135%0.348SS..  trans-135.8175.6176.768.154.4000110.1E206 N210 Y211E206-N208 PolarHBondContact OE1-ND2 3.38Å; N208-N210 PolarHBondContact O-N 3.05Å; N208-N210 VanDerWaalsContact O-N 3.07Å; N208-N210 WeakPolarHBondContact OD1-CA 3.02Å; N208-N210 WeakPolarHBondContact OD1-CB 3.4Å; N208-N210 PolarHBondContact OD1-N 3.27Å; N208-Y211 PolarHBondContact N-O 3.47Å; N208-Y211 VanDerWaalsContact ND2-CE1 3.26Å; N208-Y211 WeakPolarHBondContact ND2-CE1 3.34Å; N208-Y211 WeakPolarHBondContact ND2-CE2 3.26Å; N208-Y211 PolarHBondContact O-N 2.98Å; N208-Y211 PolarHBondContact OD1-N 2.91Å
209E84.6Confident87.7Confident173 Ų17364.8 Ų64.881%0.80834%0.343SS*.SBendtrans-63.5-16.6-175.3-58.7-173.4169.900114.4Q240E209-Q240 WeakPolarHBondContact O-CB 2.82Å; E209-Q240 WeakPolarHBondContact O-CG 3.12Å
210N88.7Confident88.1Confident122 Ų12260 Ų6065%0.65231%0.313SS*.SBendtrans-104.7-26.7-176-61.2-55.5000113.5N208 Q240N208-N210 PolarHBondContact O-N 3.05Å; N208-N210 VanDerWaalsContact O-N 3.07Å; N208-N210 WeakPolarHBondContact OD1-CA 3.02Å; N208-N210 WeakPolarHBondContact OD1-CB 3.4Å; N208-N210 PolarHBondContact OD1-N 3.27Å; N210-Q240 WeakPolarHBondContact O-CB 3.33Å; N210-Q240 PolarHBondContact O-N 3.06Å
211Y91.3Very high88.3Confident67 Ų6760.1 Ų60.126%0.26332%0.318SS..EExtended strand (participates in β ladder)trans-159.2157.6175.862.8-99.4000114.1E206 N208 M213 L237 I238E206-Y211 HydrophobicContact CB-CE2 4.45Å; E206-Y211 VanDerWaalsContact CD-OH 3.22Å; E206-Y211 HydrophobicContact CG-CE2 4.47Å; E206-Y211 PolarHBondContact OE1-OH 3.43Å; E206-Y211 VanDerWaalsContact OE1-OH 3.1Å; E206-Y211 WeakPolarHBondContact OE2-CE2 3.28Å; E206-Y211 VanDerWaalsContact OE2-CZ 3.32Å; E206-Y211 PolarHBondContact OE2-OH 3.46Å; N208-Y211 PolarHBondContact N-O 3.47Å; N208-Y211 VanDerWaalsContact ND2-CE1 3.26Å; N208-Y211 WeakPolarHBondContact ND2-CE1 3.34Å; N208-Y211 WeakPolarHBondContact ND2-CE2 3.26Å; N208-Y211 PolarHBondContact O-N 2.98Å; N208-Y211 PolarHBondContact OD1-N 2.91Å; Y211-M213 HydrophobicContact CD2-CB 4.25Å; Y211-M213 HydrophobicContact CE2-CB 4.23Å; Y211-L237 HydrophobicContact CD2-CD1 4.15Å; Y211-L237 HydrophobicContact CD2-CD2 4.45Å; Y211-L237 HydrophobicContact CD2-CG 3.96Å; Y211-L237 HydrophobicContact CE2-CD1 4.3Å; Y211-L237 HydrophobicContact CG-CD1 4.29Å; Y211-L237 HydrophobicContact CG-CD2 4.08Å; Y211-L237 HydrophobicContact CG-CG 4.08Å; Y211-I238 WeakPolarHBondContact CA-O 3.34Å; Y211-I238 WeakPolarHBondContact CB-O 3.39Å
212H91.5Very high88.2Confident35 Ų3560.7 Ų60.716%0.16232%0.323CS..EExtended strand (participates in β ladder)trans-108.3133.2162.6-67.8-101.1000109.6L190 E204 F214 I238L190-H212 HydrophobicContact CD2-CB 3.99Å; E204-H212 IonicContact OE1-CE1 3.64Å; E204-H212 IonicContact OE1-CG 2.69Å; E204-H212 IonicContact OE1-ND1 3.48Å; E204-H212 PolarHBondContact OE1-ND1 3.24Å; H212-F214 HydrophobicContact CB-CD2 4.41Å; H212-F214 HydrophobicContact CB-CE2 3.56Å; H212-F214 HydrophobicContact CB-CZ 4Å; H212-I238 PolarHBondContact N-O 2.89Å; H212-I238 PolarHBondContact O-N 2.86Å
213M91.1Very high87.9Confident40 Ų4063.4 Ų63.420%0.19734%0.342CS..EExtended strand (participates in β ladder)trans-116.9117.2176.9-179.8166.157.200110.7V205 E206 Y211 I236V205-M213 HydrophobicContact CB-CE 4.43Å; V205-M213 HydrophobicContact CG1-CE 4.2Å; V205-M213 PolarHBondContact N-O 3.24Å; E206-M213 HydrophobicContact CB-CB 4.2Å; E206-M213 HydrophobicContact CB-CE 3.79Å; E206-M213 PolarHBondContact N-O 2.99Å; E206-M213 PolarHBondContact O-N 3Å; Y211-M213 HydrophobicContact CD2-CB 4.25Å; Y211-M213 HydrophobicContact CE2-CB 4.23Å; M213-I236 WeakPolarHBondContact CA-O 3.47Å
214F91.5Very high87.8Confident1 Ų162.5 Ų62.50%0.00433%0.333CS..EExtended strand (participates in β ladder)trans-108.9142178.1-60.2-85.5000111.6L190 L193 L202 C203 E204 H212 V216 N235 I236 I238L190-F214 HydrophobicContact CD2-CE2 3.59Å; L190-F214 HydrophobicContact CD2-CZ 3.92Å; L193-F214 HydrophobicContact CD2-CB 4.31Å; L193-F214 HydrophobicContact CD2-CD1 4.38Å; L193-F214 HydrophobicContact CD2-CD2 3.6Å; L193-F214 HydrophobicContact CD2-CE2 3.98Å; L193-F214 HydrophobicContact CD2-CG 3.82Å; L202-F214 HydrophobicContact CD1-CB 3.85Å; L202-F214 HydrophobicContact CD1-CD1 3.74Å; L202-F214 HydrophobicContact CD1-CG 4.07Å; L202-F214 HydrophobicContact CG-CD1 4.39Å; C203-F214 CarbonylContact O-C 3.51Å; C203-F214 VanDerWaalsContact O-CA 3.28Å; C203-F214 WeakPolarHBondContact O-CA 3.38Å; E204-F214 HydrophobicContact CB-CD1 3.81Å; E204-F214 HydrophobicContact CB-CE1 3.67Å; E204-F214 HydrophobicContact CG-CD1 3.95Å; E204-F214 HydrophobicContact CG-CE1 3.51Å; E204-F214 HydrophobicContact CG-CZ 4.05Å; E204-F214 WeakPolarHBondContact OE1-CZ 3.2Å; H212-F214 HydrophobicContact CB-CD2 4.41Å; H212-F214 HydrophobicContact CB-CE2 3.56Å; H212-F214 HydrophobicContact CB-CZ 4Å; F214-V216 HydrophobicContact CB-CG2 4.45Å; F214-N235 CarbonylContact O-C 3.55Å; F214-N235 WeakPolarHBondContact O-CA 3.44Å; F214-I236 HydrophobicContact CB-CB 4.42Å; F214-I236 PolarHBondContact N-O 3.41Å; F214-I236 PolarHBondContact O-N 2.92Å; F214-I238 HydrophobicContact CD2-CD1 4.2Å; F214-I238 HydrophobicContact CE2-CD1 4.14Å
215C88.8Confident87.8Confident32 Ų3261.5 Ų61.522%0.21633%0.326CS..EExtended strand (participates in β ladder)trans-102.8124.5166172.20000108.6C203 V205 V233 L234C203-C215 HydrophobicContact CB-CB 4.37Å; C203-C215 PolarHBondContact N-O 3.32Å; C203-C215 PolarHBondContact O-N 3.37Å; V205-C215 HydrophobicContact CG2-CB 3.5Å; V205-C215 VanDerWaalsContact CG2-CB 3.5Å; C215-V233 WeakPolarHBondContact SG-CG1 3.39Å; C215-L234 CarbonylContact C-O 3.22Å; C215-L234 WeakPolarHBondContact CA-O 3.48Å
216V91.5Very high88.1Confident0 Ų062.9 Ų62.90%034%0.335CS..EExtended strand (participates in β ladder)trans-123.6124.5-175.5-177.60000111.2F197 K201 L202 F214 F218 V233 L234 I236F197-V216 HydrophobicContact CD1-CG1 3.77Å; F197-V216 HydrophobicContact CD2-CG1 4.19Å; F197-V216 HydrophobicContact CE1-CG1 3.6Å; F197-V216 HydrophobicContact CE2-CG1 4.03Å; F197-V216 HydrophobicContact CG-CG1 4.07Å; F197-V216 HydrophobicContact CZ-CG1 3.74Å; K201-V216 CarbonylContact O-C 3.57Å; K201-V216 VanDerWaalsContact O-CA 3.31Å; K201-V216 WeakPolarHBondContact O-CA 3.18Å; L202-V216 HydrophobicContact CD1-CG2 3.62Å; F214-V216 HydrophobicContact CB-CG2 4.45Å; V216-F218 PolarHBondContact O-N 3.39Å; V216-V233 WeakPolarHBondContact O-CA 3.21Å; V216-L234 HydrophobicContact CB-CB 4.37Å; V216-L234 PolarHBondContact N-O 3.27Å; V216-L234 PolarHBondContact O-N 3.49Å; V216-I236 HydrophobicContact CB-CD1 4.29Å; V216-I236 HydrophobicContact CG2-CD1 3.62Å; V216-I236 HydrophobicContact CG2-CG1 4.23Å
217R89.4Confident88.3Confident122 Ų12261.8 Ų61.846%0.4633%0.328SS..EExtended strand (participates in β ladder)trans-79.197.3168.2-66.4175.362.7165.81.7109.1K201 E231K201-R217 HydrophobicContact CB-CB 4.18Å; K201-R217 HydrophobicContact CD-CB 4.34Å; K201-R217 WeakPolarHBondContact CD-O 3.05Å; K201-R217 HydrophobicContact CG-CB 4.4Å; K201-R217 PolarHBondContact O-N 3.1Å; R217-E231 IonicContact CZ-OE2 2.83Å; R217-E231 IonicContact NE-OE2 2.75Å; R217-E231 PolarHBondContact NE-OE2 2.86Å; R217-E231 IonicContact NH2-OE2 2.58Å; R217-E231 PolarHBondContact NH2-OE2 2.66Å
218F93.1Very high88.3Confident10 Ų1066 Ų664%0.04434%0.344CS..EExtended strand (participates in β ladder)trans-96.9105.8-173.6-169.9-91.1000111.1F197 V216 E231 I232 L234 L294 L297 D298 L301F197-F218 HydrophobicContact CE1-CD2 4.22Å; F197-F218 HydrophobicContact CZ-CD2 4.14Å; F197-F218 HydrophobicContact CZ-CE2 4.45Å; V216-F218 PolarHBondContact O-N 3.39Å; F218-E231 WeakPolarHBondContact O-CA 3.45Å; F218-I232 HydrophobicContact CB-CG1 4.18Å; F218-I232 HydrophobicContact CD1-CG1 4.32Å; F218-I232 PolarHBondContact N-O 2.76Å; F218-I232 PolarHBondContact O-N 2.97Å; F218-L234 HydrophobicContact CB-CD1 3.61Å; F218-L234 HydrophobicContact CB-CG 3.81Å; F218-L234 HydrophobicContact CD1-CD1 4.41Å; F218-L234 HydrophobicContact CD2-CD1 3.83Å; F218-L234 HydrophobicContact CG-CD1 3.69Å; F218-L234 HydrophobicContact CG-CG 4.39Å; F218-L294 HydrophobicContact CD2-CD2 4.19Å; F218-L294 HydrophobicContact CE2-CB 4.39Å; F218-L294 HydrophobicContact CE2-CD2 3.88Å; F218-L297 HydrophobicContact CD1-CD2 4.13Å; F218-L297 HydrophobicContact CD1-CG 4.47Å; F218-L297 HydrophobicContact CE1-CB 4.42Å; F218-L297 HydrophobicContact CE1-CD2 3.88Å; F218-L297 HydrophobicContact CE1-CG 3.82Å; F218-L297 HydrophobicContact CZ-CB 4.21Å; F218-L297 HydrophobicContact CZ-CD2 4.08Å; F218-L297 HydrophobicContact CZ-CG 4.08Å; F218-D298 HydrophobicContact CZ-CB 3.99Å; F218-L301 HydrophobicContact CD1-CD2 4.49Å; F218-L301 HydrophobicContact CE1-CD2 4.41Å
219S90.2Very high88.4Confident45 Ų4565 Ų6532%0.31534%0.34SS..EExtended strand (participates in β ladder)trans-92.6142.417152.70000111.1K201 R230K201-S219 PolarHBondContact NZ-OG 3.36Å; S219-R230 WeakPolarHBondContact CA-O 3.25Å
220S88.6Confident88.4Confident21 Ų2166.4 Ų66.415%0.14734%0.338CS..  trans-66.5147.9170.1-171.50000111.4D222S220-D222 VanDerWaalsContact C-N 3.3Å; S220-D222 WeakPolarHBondContact OG-CB 3.45Å; S220-D222 PolarHBondContact OG-N 3.03Å
221T88.3Confident88.5Confident108 Ų10862.7 Ų62.766%0.66332%0.316SS*.  trans-87.91171-36.70000112.3P223 D298T221-P223 WeakPolarHBondContact O-CD 3.39Å; T221-D298 WeakPolarHBondContact CB-OD1 3.47Å; T221-D298 PolarHBondContact N-OD1 3.29Å; T221-D298 VanDerWaalsContact OG1-CG 3.32Å; T221-D298 PolarHBondContact OG1-OD1 3.05Å; T221-D298 PolarHBondContact OG1-OD2 2.95Å
222D84.4Confident88.5Confident56 Ų5659.6 Ų59.630%0.29930%0.304SS..  trans-70.7118.6179.1-167.1-14000111.2S220 D224 W225S220-D222 VanDerWaalsContact C-N 3.3Å; S220-D222 WeakPolarHBondContact OG-CB 3.45Å; S220-D222 PolarHBondContact OG-N 3.03Å; D222-D224 VanDerWaalsContact C-N 3.28Å; D222-D224 PolarHBondContact O-N 3.45Å; D222-D224 PolarHBondContact OD1-N 3.04Å; D222-W225 HydrophobicContact CB-CB 4.44Å; D222-W225 HydrophobicContact CB-CE3 4.39Å; D222-W225 WeakPolarHBondContact O-CB 3.35Å
223P81.6Confident88.4Confident84 Ų8459.3 Ų59.355%0.54531%0.305SS..THydrogen-bonded Turntrans-71.8-22.2176.632.7-37.9000113T221 W225T221-P223 WeakPolarHBondContact O-CD 3.39Å; P223-W225 VanDerWaalsContact C-N 3.31Å
224D83Confident88.6Confident49 Ų4957.4 Ų57.426%0.26230%0.296SS..THydrogen-bonded Turntrans-96.823.4-178.3-63.9-28.3000111.1F23 D222 V226F23-D224 WeakPolarHBondContact CE1-OD1 3.49Å; D222-D224 VanDerWaalsContact C-N 3.28Å; D222-D224 PolarHBondContact O-N 3.45Å; D222-D224 PolarHBondContact OD1-N 3.04Å; D224-V226 VanDerWaalsContact O-CG1 3.27Å; D224-V226 WeakPolarHBondContact O-CG1 3.29Å; D224-V226 PolarHBondContact O-N 2.95Å; D224-V226 VanDerWaalsContact O-N 3.1Å
225W87.2Confident88.6Confident47 Ų4759.9 Ų59.918%0.17831%0.309CS..  trans-60.8109.3-175.1-177.1-101.1000113.2D222 P223 Y227 V229 L301 F305D222-W225 HydrophobicContact CB-CB 4.44Å; D222-W225 HydrophobicContact CB-CE3 4.39Å; D222-W225 WeakPolarHBondContact O-CB 3.35Å; P223-W225 VanDerWaalsContact C-N 3.31Å; W225-Y227 HydrophobicContact CD2-CD2 4.4Å; W225-Y227 AromaticContact CE2-CD2 3.97Å; W225-Y227 AromaticContact CH2-CD2 3.83Å; W225-Y227 HydrophobicContact CH2-CD2 3.83Å; W225-Y227 HydrophobicContact CH2-CE2 4.48Å; W225-Y227 AromaticContact CZ2-CD2 3.69Å; W225-Y227 HydrophobicContact CZ2-CD2 3.69Å; W225-Y227 HydrophobicContact CZ2-CG 4.3Å; W225-Y227 HydrophobicContact CZ3-CD2 4.28Å; W225-Y227 PolarHBondContact NE1-O 3Å; W225-Y227 PolarHBondContact O-N 3.25Å; W225-V229 PolarHBondContact NE1-O 2.69Å; W225-L301 HydrophobicContact CH2-CB 4.1Å; W225-L301 HydrophobicContact CH2-CD2 3.64Å; W225-L301 HydrophobicContact CH2-CG 3.71Å; W225-L301 HydrophobicContact CZ2-CD2 4.28Å; W225-L301 HydrophobicContact CZ3-CB 3.96Å; W225-L301 HydrophobicContact CZ3-CD2 4.05Å; W225-L301 HydrophobicContact CZ3-CG 4.1Å; W225-F305 HydrophobicContact CH2-CB 4.48Å; W225-F305 HydrophobicContact CH2-CD1 4.31Å; W225-F305 AromaticContact CH2-CD2 3.97Å; W225-F305 HydrophobicContact CH2-CD2 3.97Å; W225-F305 HydrophobicContact CH2-CE2 4.26Å; W225-F305 AromaticContact CH2-CG 4Å; W225-F305 HydrophobicContact CH2-CG 4Å; W225-F305 HydrophobicContact CZ2-CD1 4.18Å; W225-F305 HydrophobicContact CZ2-CD2 4.48Å; W225-F305 HydrophobicContact CZ2-CE1 4.19Å; W225-F305 HydrophobicContact CZ2-CE2 4.48Å; W225-F305 HydrophobicContact CZ2-CG 4.34Å; W225-F305 HydrophobicContact CZ2-CZ 4.33Å
226V88.7Confident88.9Confident114 Ų11458.3 Ų58.369%0.69130%0.298SS*.  trans-866.8-170.5-58.10000116D224D224-V226 VanDerWaalsContact O-CG1 3.27Å; D224-V226 WeakPolarHBondContact O-CG1 3.29Å; D224-V226 PolarHBondContact O-N 2.95Å; D224-V226 VanDerWaalsContact O-N 3.1Å
227Y89.4Confident89Confident49 Ų4960.1 Ų60.119%0.19231%0.308CS..  trans-117.1138.7-173.7-58-68000112.6W225 V229 F305 T306 L309W225-Y227 HydrophobicContact CD2-CD2 4.4Å; W225-Y227 AromaticContact CE2-CD2 3.97Å; W225-Y227 AromaticContact CH2-CD2 3.83Å; W225-Y227 HydrophobicContact CH2-CD2 3.83Å; W225-Y227 HydrophobicContact CH2-CE2 4.48Å; W225-Y227 AromaticContact CZ2-CD2 3.69Å; W225-Y227 HydrophobicContact CZ2-CD2 3.69Å; W225-Y227 HydrophobicContact CZ2-CG 4.3Å; W225-Y227 HydrophobicContact CZ3-CD2 4.28Å; W225-Y227 PolarHBondContact NE1-O 3Å; W225-Y227 PolarHBondContact O-N 3.25Å; Y227-V229 PolarHBondContact O-N 3.41Å; Y227-F305 HydrophobicContact CD2-CB 3.88Å; Y227-F305 AromaticContact CD2-CD1 3.91Å; Y227-F305 HydrophobicContact CD2-CD1 3.91Å; Y227-F305 HydrophobicContact CD2-CG 4.16Å; Y227-F305 HydrophobicContact CE2-CB 3.45Å; Y227-F305 VanDerWaalsContact CE2-CB 3.45Å; Y227-F305 HydrophobicContact CE2-CD1 4.32Å; Y227-F305 HydrophobicContact CE2-CG 4.24Å; Y227-F305 HydrophobicContact CG-CD1 4Å; Y227-T306 WeakPolarHBondContact OH-CA 3.38Å; Y227-T306 PolarHBondContact OH-N 2.94Å; Y227-T306 PolarHBondContact OH-OG1 3.22Å; Y227-L309 HydrophobicContact CD1-CD1 3.77Å; Y227-L309 HydrophobicContact CE1-CD1 3.45Å; Y227-L309 VanDerWaalsContact CE1-CD1 3.45Å
228D86Confident89.3Confident164 Ų16454.3 Ų54.388%0.87729%0.286SS*.SBendtrans-61.4-28.1179.4-54.8-65.1000113.1R230D228-R230 PolarHBondContact O-N 3.43Å
229V86.8Confident89.4Confident26 Ų2654 Ų5416%0.15829%0.285CS..  trans-72.896.9173.2-173.30000109.5W225 Y227 E231 I232 L257 F305W225-V229 PolarHBondContact NE1-O 2.69Å; Y227-V229 PolarHBondContact O-N 3.41Å; V229-E231 WeakPolarHBondContact CG1-O 3.36Å; V229-I232 HydrophobicContact CG1-CG2 4.17Å; V229-L257 HydrophobicContact CG1-CD2 4.08Å; V229-L257 HydrophobicContact CG2-CD2 4.17Å; V229-F305 HydrophobicContact CB-CE1 4.11Å; V229-F305 HydrophobicContact CG1-CE1 4.42Å; V229-F305 HydrophobicContact CG1-CZ 4.4Å
230R86.3Confident89.6Confident203 Ų20353.9 Ų53.977%0.76628%0.279SS*.  trans-79.6-25.4-178.6-62.3-176.1-179.7-147.6-3.6114.2S219 D228S219-R230 WeakPolarHBondContact CA-O 3.25Å; D228-R230 PolarHBondContact O-N 3.43Å
231E89.3Confident89.8Confident43 Ų4355.1 Ų55.120%0.20128%0.284CS..EExtended strand (participates in β ladder)trans-139.4140.9-177.8-48.7-163.1132.100110.3K201 R217 F218 V229K201-E231 WeakPolarHBondContact CE-OE1 3.47Å; K201-E231 IonicContact NZ-OE1 3.88Å; K201-E231 PolarHBondContact NZ-OE1 3.05Å; R217-E231 IonicContact CZ-OE2 2.83Å; R217-E231 IonicContact NE-OE2 2.75Å; R217-E231 PolarHBondContact NE-OE2 2.86Å; R217-E231 IonicContact NH2-OE2 2.58Å; R217-E231 PolarHBondContact NH2-OE2 2.66Å; F218-E231 WeakPolarHBondContact O-CA 3.45Å; V229-E231 WeakPolarHBondContact CG1-O 3.36Å
232I92Very high90.1Very high2 Ų250 Ų501%0.0125%0.252CS..EExtended strand (participates in β ladder)trans-113.8144.9166.662.6173.1000109.8F218 V229 L234 V251 L257 L301 F305F218-I232 HydrophobicContact CB-CG1 4.18Å; F218-I232 HydrophobicContact CD1-CG1 4.32Å; F218-I232 PolarHBondContact N-O 2.76Å; F218-I232 PolarHBondContact O-N 2.97Å; V229-I232 HydrophobicContact CG1-CG2 4.17Å; I232-L234 HydrophobicContact CD1-CD2 3.86Å; I232-L234 HydrophobicContact CG1-CD2 4.13Å; I232-V251 HydrophobicContact CB-CG1 4.09Å; I232-V251 HydrophobicContact CD1-CG1 4.25Å; I232-V251 HydrophobicContact CD1-CG2 3.98Å; I232-L257 HydrophobicContact CG2-CD1 4.07Å; I232-L301 HydrophobicContact CD1-CD1 3.85Å; I232-F305 HydrophobicContact CG2-CE2 4.11Å; I232-F305 HydrophobicContact CG2-CZ 3.7Å
233V90.3Very high90.5Very high30 Ų3047.4 Ų47.418%0.18224%0.238CC..EExtended strand (participates in β ladder)trans-89124.2176.6177.80000109.8C215 V216 V251 V252C215-V233 WeakPolarHBondContact SG-CG1 3.39Å; V216-V233 WeakPolarHBondContact O-CA 3.21Å; V233-V251 CarbonylContact O-C 3.52Å; V233-V251 WeakPolarHBondContact O-CA 3.5Å; V233-V252 HydrophobicContact CB-CB 4.18Å; V233-V252 HydrophobicContact CB-CG2 4.39Å; V233-V252 HydrophobicContact CG1-CB 4.06Å; V233-V252 HydrophobicContact CG1-CG2 3.8Å; V233-V252 PolarHBondContact O-N 3.24Å
234L94.4Very high91.1Very high0 Ų046.6 Ų46.60%023%0.226CC..EExtended strand (participates in β ladder)trans-109122.7177.2-55.3-179.4000110.6C215 V216 F218 I232 I236 I249 V251 L294 L297C215-L234 CarbonylContact C-O 3.22Å; C215-L234 WeakPolarHBondContact CA-O 3.48Å; V216-L234 HydrophobicContact CB-CB 4.37Å; V216-L234 PolarHBondContact N-O 3.27Å; V216-L234 PolarHBondContact O-N 3.49Å; F218-L234 HydrophobicContact CB-CD1 3.61Å; F218-L234 HydrophobicContact CB-CG 3.81Å; F218-L234 HydrophobicContact CD1-CD1 4.41Å; F218-L234 HydrophobicContact CD2-CD1 3.83Å; F218-L234 HydrophobicContact CG-CD1 3.69Å; F218-L234 HydrophobicContact CG-CG 4.39Å; I232-L234 HydrophobicContact CD1-CD2 3.86Å; I232-L234 HydrophobicContact CG1-CD2 4.13Å; L234-I236 HydrophobicContact CB-CG1 4.23Å; L234-I249 HydrophobicContact CB-CG2 4.23Å; L234-I249 HydrophobicContact CD1-CG2 4.48Å; L234-I249 HydrophobicContact CD2-CG2 4.37Å; L234-V251 HydrophobicContact CD2-CB 4.38Å; L234-V251 HydrophobicContact CD2-CG2 3.75Å; L234-L294 HydrophobicContact CD1-CD2 4.39Å; L234-L297 HydrophobicContact CD1-CD2 3.74Å; L234-L297 HydrophobicContact CD2-CD2 4.3Å
235N91.4Very high91.5Very high52 Ų5248.2 Ų48.228%0.27823%0.232SC..EExtended strand (participates in β ladder)trans-83.8126160.2-76.20.4000108.8F214 I249 S250 V252F214-N235 CarbonylContact O-C 3.55Å; F214-N235 WeakPolarHBondContact O-CA 3.44Å; N235-I249 VanDerWaalsContact O-CA 3.27Å; N235-I249 WeakPolarHBondContact O-CA 3.4Å; N235-S250 PolarHBondContact N-O 2.93Å; N235-S250 PolarHBondContact O-N 2.82Å; N235-V252 HydrophobicContact CB-CG2 4.2Å; N235-V252 VanDerWaalsContact CG-CG2 3.47Å; N235-V252 WeakPolarHBondContact OD1-CG2 3.25Å
236I94.7Very high91.9Very high0 Ų048.7 Ų48.70%024%0.236CC..EExtended strand (participates in β ladder)trans-121.5102.8-178.4-52-173.3000107.8M213 F214 V216 L234 I238 I249 L290M213-I236 WeakPolarHBondContact CA-O 3.47Å; F214-I236 HydrophobicContact CB-CB 4.42Å; F214-I236 PolarHBondContact N-O 3.41Å; F214-I236 PolarHBondContact O-N 2.92Å; V216-I236 HydrophobicContact CB-CD1 4.29Å; V216-I236 HydrophobicContact CG2-CD1 3.62Å; V216-I236 HydrophobicContact CG2-CG1 4.23Å; L234-I236 HydrophobicContact CB-CG1 4.23Å; I236-I238 HydrophobicContact CG2-CD1 4.21Å; I236-I238 HydrophobicContact CG2-CG1 3.93Å; I236-I249 HydrophobicContact CB-CD1 4.42Å; I236-I249 HydrophobicContact CB-CG1 4.28Å; I236-I249 HydrophobicContact CD1-CD1 4.01Å; I236-I249 HydrophobicContact CG1-CD1 3.9Å; I236-I249 HydrophobicContact CG1-CG1 4.08Å; I236-I249 HydrophobicContact CG1-CG2 4.28Å; I236-I249 HydrophobicContact CG2-CD1 3.96Å; I236-I249 HydrophobicContact CG2-CG1 3.96Å; I236-L290 HydrophobicContact CG2-CD1 4.26Å; I236-L290 HydrophobicContact CG2-CD2 4.46Å
237L94.3Very high92.2Very high37 Ų3743.2 Ų43.219%0.19420%0.203CC..EExtended strand (participates in β ladder)trans-94.9117.9173.2-170.9164000108.6Y211 P239 L247 R248Y211-L237 HydrophobicContact CD2-CD1 4.15Å; Y211-L237 HydrophobicContact CD2-CD2 4.45Å; Y211-L237 HydrophobicContact CD2-CG 3.96Å; Y211-L237 HydrophobicContact CE2-CD1 4.3Å; Y211-L237 HydrophobicContact CG-CD1 4.29Å; Y211-L237 HydrophobicContact CG-CD2 4.08Å; Y211-L237 HydrophobicContact CG-CG 4.08Å; L237-P239 HydrophobicContact CD2-CG 3.87Å; L237-P239 WeakPolarHBondContact O-CD 3.23Å; L237-L247 WeakPolarHBondContact O-CB 3.27Å; L237-R248 HydrophobicContact CB-CB 4.36Å; L237-R248 PolarHBondContact N-O 3.08Å; L237-R248 PolarHBondContact O-N 3.1Å
238I95.4Very high92.4Very high0 Ų048.7 Ų48.70%022%0.224CC..EExtended strand (participates in β ladder)trans-108.9103.3177.7-57.1177.5000107.1L190 L193 Y211 H212 F214 I236 Y242 L290L190-I238 HydrophobicContact CD2-CB 4.42Å; L190-I238 HydrophobicContact CD2-CD1 3.9Å; L190-I238 HydrophobicContact CD2-CG2 4.29Å; L193-I238 HydrophobicContact CD2-CD1 3.99Å; Y211-I238 WeakPolarHBondContact CA-O 3.34Å; Y211-I238 WeakPolarHBondContact CB-O 3.39Å; H212-I238 PolarHBondContact N-O 2.89Å; H212-I238 PolarHBondContact O-N 2.86Å; F214-I238 HydrophobicContact CD2-CD1 4.2Å; F214-I238 HydrophobicContact CE2-CD1 4.14Å; I236-I238 HydrophobicContact CG2-CD1 4.21Å; I236-I238 HydrophobicContact CG2-CG1 3.93Å; I238-Y242 HydrophobicContact CG2-CD1 3.71Å; I238-Y242 HydrophobicContact CG2-CE1 4.46Å; I238-Y242 HydrophobicContact CG2-CG 4.05Å; I238-L290 HydrophobicContact CD1-CD2 3.81Å
239P95.6Very high92.8Very high4 Ų441.6 Ų41.63%0.02619%0.185CC..EExtended strand (participates in β ladder)trans-62.6150.9173.7-19.831.3000111N186 L237 M241 Y242 E245N186-P239 PolarHBondContact ND2-O 2.85Å; L237-P239 HydrophobicContact CD2-CG 3.87Å; L237-P239 WeakPolarHBondContact O-CD 3.23Å; P239-M241 PolarHBondContact O-N 2.9Å; P239-M241 VanDerWaalsContact O-N 3.12Å; P239-Y242 VanDerWaalsContact O-CB 3.29Å; P239-Y242 WeakPolarHBondContact O-CB 3.45Å; P239-Y242 PolarHBondContact O-N 2.83Å; P239-E245 HydrophobicContact CB-CB 4.21Å; P239-E245 HydrophobicContact CB-CG 4.05Å; P239-E245 WeakPolarHBondContact CB-OE2 3.38Å; P239-E245 HydrophobicContact CG-CB 4.5Å; P239-E245 HydrophobicContact CG-CG 4.09Å
240Q93.4Very high93.1Very high42 Ų4242.6 Ų42.620%0.19619%0.194CC..THydrogen-bonded Turntrans-62.5-24.6-177.4-16471.1-22.600112.8Y183 N186 E209 N210Y183-Q240 HydrophobicContact CD1-CG 4.04Å; Y183-Q240 HydrophobicContact CE1-CG 3.53Å; N186-Q240 PolarHBondContact ND2-O 2.8Å; E209-Q240 WeakPolarHBondContact O-CB 2.82Å; E209-Q240 WeakPolarHBondContact O-CG 3.12Å; N210-Q240 WeakPolarHBondContact O-CB 3.33Å; N210-Q240 PolarHBondContact O-N 3.06Å
241M93.6Very high93.4Very high48 Ų4833.1 Ų33.124%0.23616%0.158CC..THydrogen-bonded Turntrans-933.4175.9-59.7-69.486.700114.2K179 I182 Y183 P239 K244 E245K179-M241 HydrophobicContact CG-CE 4.17Å; K179-M241 HydrophobicContact CG-SD 4.11Å; I182-M241 HydrophobicContact CG2-CE 4.34Å; I182-M241 WeakPolarHBondContact CG2-O 3.43Å; Y183-M241 HydrophobicContact CD1-CE 4.05Å; Y183-M241 HydrophobicContact CE1-CE 3.67Å; Y183-M241 HydrophobicContact CE2-CE 4.31Å; P239-M241 PolarHBondContact O-N 2.9Å; P239-M241 VanDerWaalsContact O-N 3.12Å; M241-K244 CarbonylContact O-C 3.58Å; M241-K244 WeakPolarHBondContact O-CA 3.24Å; M241-K244 WeakPolarHBondContact O-CB 3.47Å; M241-K244 PolarHBondContact O-N 2.99Å; M241-E245 HydrophobicContact CB-CB 3.96Å; M241-E245 PolarHBondContact O-N 2.95Å
242Y94.5Very high93.3Very high0 Ų032.6 Ų32.60%016%0.158CC..THydrogen-bonded Turntrans-60.3138.2167.5160.8-89.3000109.9N186 E189 I238 P239 L247 L288 Y289 L290N186-Y242 WeakPolarHBondContact CB-O 3.29Å; N186-Y242 PolarHBondContact ND2-O 3.17Å; E189-Y242 HydrophobicContact CB-CE1 4Å; E189-Y242 HydrophobicContact CG-CE1 3.88Å; I238-Y242 HydrophobicContact CG2-CD1 3.71Å; I238-Y242 HydrophobicContact CG2-CE1 4.46Å; I238-Y242 HydrophobicContact CG2-CG 4.05Å; P239-Y242 VanDerWaalsContact O-CB 3.29Å; P239-Y242 WeakPolarHBondContact O-CB 3.45Å; P239-Y242 PolarHBondContact O-N 2.83Å; Y242-L247 HydrophobicContact CD2-CB 3.98Å; Y242-L247 HydrophobicContact CD2-CD2 3.85Å; Y242-L247 HydrophobicContact CD2-CG 4.1Å; Y242-L247 HydrophobicContact CE2-CB 4.47Å; Y242-L247 HydrophobicContact CE2-CD2 3.48Å; Y242-L247 VanDerWaalsContact CE2-CD2 3.48Å; Y242-L247 HydrophobicContact CE2-CG 4.11Å; Y242-L288 HydrophobicContact CD1-CD2 4.39Å; Y242-L288 HydrophobicContact CE1-CD2 3.5Å; Y242-Y289 HydrophobicContact CD2-CE1 4.08Å; Y242-Y289 HydrophobicContact CD2-CE2 4.43Å; Y242-Y289 AromaticContact CD2-CZ 3.81Å; Y242-Y289 HydrophobicContact CE2-CD1 4.06Å; Y242-Y289 HydrophobicContact CE2-CD2 4.27Å; Y242-Y289 AromaticContact CE2-CE1 3.67Å; Y242-Y289 HydrophobicContact CE2-CE1 3.67Å; Y242-Y289 AromaticContact CE2-CE2 3.91Å; Y242-Y289 HydrophobicContact CE2-CE2 3.91Å; Y242-Y289 HydrophobicContact CE2-CG 4.32Å; Y242-Y289 AromaticContact CE2-CZ 3.57Å; Y242-Y289 PolarHBondContact OH-N 3.24Å; Y242-L290 PolarHBondContact OH-N 2.91Å; Y242-L290 VanDerWaalsContact OH-N 3.12Å
243P93.6Very high92.8Very high1 Ų137.6 Ų37.61%0.00618%0.182CC..THydrogen-bonded Turncis-904.29.535.2-35.9000116.7L185 E245 H277 L286 E287 L288 Y289L185-P243 HydrophobicContact CD1-CG 4.48Å; P243-E245 VanDerWaalsContact C-N 3.33Å; P243-E245 CarbonylContact C-O 3.49Å; P243-H277 PolarHBondContact O-CE1 3.35Å; P243-L286 HydrophobicContact CB-CD1 4.39Å; P243-L286 HydrophobicContact CG-CD1 3.74Å; P243-L286 HydrophobicContact CG-CG 3.84Å; P243-E287 WeakPolarHBondContact CB-O 3.21Å; P243-L288 HydrophobicContact CB-CD2 4.32Å; P243-L288 HydrophobicContact CG-CD2 3.91Å; P243-Y289 HydrophobicContact CB-CD1 4.24Å; P243-Y289 HydrophobicContact CB-CE1 3.85Å
244K92.4Very high92.3Very high68 Ų6838.2 Ų38.230%0.29618%0.183SC..THydrogen-bonded Turntrans-72.3-28.2173-168.6166.1-175150.20112F174 Q175 I182 M241 H277 L286F174-K244 HydrophobicContact CE1-CG 4.37Å; F174-K244 HydrophobicContact CZ-CG 4.23Å; F174-K244 WeakPolarHBondContact CZ-O 3.36Å; F174-K244 WeakPolarHBondContact O-CE 3.32Å; F174-K244 PolarHBondContact O-NZ 3.35Å; Q175-K244 PolarHBondContact O-NZ 3.27Å; I182-K244 HydrophobicContact CD1-CB 4.12Å; I182-K244 HydrophobicContact CD1-CD 3.48Å; I182-K244 VanDerWaalsContact CD1-CD 3.48Å; I182-K244 HydrophobicContact CD1-CG 4.45Å; I182-K244 HydrophobicContact CG1-CB 4.4Å; I182-K244 HydrophobicContact CG1-CD 4.44Å; M241-K244 CarbonylContact O-C 3.58Å; M241-K244 WeakPolarHBondContact O-CA 3.24Å; M241-K244 WeakPolarHBondContact O-CB 3.47Å; M241-K244 PolarHBondContact O-N 2.99Å; K244-H277 PolarHBondContact O-CE1 3.37Å; K244-H277 VanDerWaalsContact O-CE1 3.29Å; K244-L286 HydrophobicContact CB-CD1 3.96Å
245E93.2Very high91.3Very high83 Ų8346.5 Ų46.539%0.38822%0.222SC..SBendtrans-96.9155.9165.2-165.2179.216400111.9P239 M241 P243 H277 Y289P239-E245 HydrophobicContact CB-CB 4.21Å; P239-E245 HydrophobicContact CB-CG 4.05Å; P239-E245 WeakPolarHBondContact CB-OE2 3.38Å; P239-E245 HydrophobicContact CG-CB 4.5Å; P239-E245 HydrophobicContact CG-CG 4.09Å; M241-E245 HydrophobicContact CB-CB 3.96Å; M241-E245 PolarHBondContact O-N 2.95Å; P243-E245 VanDerWaalsContact C-N 3.33Å; P243-E245 CarbonylContact C-O 3.49Å; E245-H277 VanDerWaalsContact C-CE1 3.48Å; E245-Y289 PolarHBondContact O-OH 3.01Å
246Q93.8Very high90.8Very high56 Ų5649 Ų4926%0.26223%0.232SC..PPolyproline II helixtrans-81.2118178.3-155.4-153.5-79.500112.1V273 H277 Y289Q246-V273 HydrophobicContact CG-CG1 3.68Å; Q246-H277 HydrophobicContact CG-CB 3.89Å; Q246-Y289 WeakPolarHBondContact CA-OH 3.4Å
247L95.4Very high90.4Very high0 Ų049.4 Ų49.40%023%0.234CC..PPolyproline II helixtrans-63.5163.8168.467.971.5000112L237 Y242 I249 V273 Y289 L290 L293L237-L247 WeakPolarHBondContact O-CB 3.27Å; Y242-L247 HydrophobicContact CD2-CB 3.98Å; Y242-L247 HydrophobicContact CD2-CD2 3.85Å; Y242-L247 HydrophobicContact CD2-CG 4.1Å; Y242-L247 HydrophobicContact CE2-CB 4.47Å; Y242-L247 HydrophobicContact CE2-CD2 3.48Å; Y242-L247 VanDerWaalsContact CE2-CD2 3.48Å; Y242-L247 HydrophobicContact CE2-CG 4.11Å; L247-I249 HydrophobicContact CD1-CD1 4.35Å; L247-I249 HydrophobicContact CD1-CG1 3.88Å; L247-V273 HydrophobicContact CD1-CG1 3.79Å; L247-V273 HydrophobicContact CD1-CG2 4.09Å; L247-V273 HydrophobicContact CG-CG1 4.32Å; L247-V273 WeakPolarHBondContact O-CG1 3.35Å; L247-Y289 HydrophobicContact CD2-CE2 4.16Å; L247-Y289 HydrophobicContact CG-CE2 3.86Å; L247-Y289 PolarHBondContact N-OH 3.02Å; L247-L290 HydrophobicContact CD2-CB 3.83Å; L247-L290 HydrophobicContact CD2-CD1 4.17Å; L247-L290 HydrophobicContact CD2-CG 4.44Å; L247-L293 HydrophobicContact CD1-CD2 3.96Å
248R93.7Very high90.2Very high164 Ų16449 Ų4962%0.61923%0.234SC*.EExtended strand (participates in β ladder)trans-126.2133176-54.5-178.7-173.6-176.83.4109.5L237L237-R248 HydrophobicContact CB-CB 4.36Å; L237-R248 PolarHBondContact N-O 3.08Å; L237-R248 PolarHBondContact O-N 3.1Å
249I94.9Very high89.8Confident14 Ų1453.4 Ų53.47%0.07226%0.26CS..EExtended strand (participates in β ladder)trans-128.4134.6168.9-57.3-167.8000109.1L234 N235 I236 L247 I269 L290 L293L234-I249 HydrophobicContact CB-CG2 4.23Å; L234-I249 HydrophobicContact CD1-CG2 4.48Å; L234-I249 HydrophobicContact CD2-CG2 4.37Å; N235-I249 VanDerWaalsContact O-CA 3.27Å; N235-I249 WeakPolarHBondContact O-CA 3.4Å; I236-I249 HydrophobicContact CB-CD1 4.42Å; I236-I249 HydrophobicContact CB-CG1 4.28Å; I236-I249 HydrophobicContact CD1-CD1 4.01Å; I236-I249 HydrophobicContact CG1-CD1 3.9Å; I236-I249 HydrophobicContact CG1-CG1 4.08Å; I236-I249 HydrophobicContact CG1-CG2 4.28Å; I236-I249 HydrophobicContact CG2-CD1 3.96Å; I236-I249 HydrophobicContact CG2-CG1 3.96Å; L247-I249 HydrophobicContact CD1-CD1 4.35Å; L247-I249 HydrophobicContact CD1-CG1 3.88Å; I249-I269 HydrophobicContact CB-CG2 3.76Å; I249-I269 HydrophobicContact CG2-CG2 4.03Å; I249-L290 HydrophobicContact CD1-CD1 3.71Å; I249-L293 HydrophobicContact CD1-CD2 3.41Å; I249-L293 VanDerWaalsContact CD1-CD2 3.41Å; I249-L293 HydrophobicContact CD1-CG 4.24Å; I249-L293 HydrophobicContact CG1-CD2 4.09Å
250S92.7Very high89.5Confident48 Ų4855.1 Ų55.134%0.33627%0.269SS..EExtended strand (participates in β ladder)trans-136.6135.9169.9530000110.9N235 N266N235-S250 PolarHBondContact N-O 2.93Å; N235-S250 PolarHBondContact O-N 2.82Å; S250-N266 VanDerWaalsContact CA-OD1 3.22Å; S250-N266 WeakPolarHBondContact CA-OD1 3.32Å
251V93Very high89.4Confident3 Ų353.2 Ų53.22%0.01826%0.26CS..EExtended strand (participates in β ladder)trans-63.6129.1160.7-168.20000108.4I232 V233 L234 L257 V262 L265 N266 I269I232-V251 HydrophobicContact CB-CG1 4.09Å; I232-V251 HydrophobicContact CD1-CG1 4.25Å; I232-V251 HydrophobicContact CD1-CG2 3.98Å; V233-V251 CarbonylContact O-C 3.52Å; V233-V251 WeakPolarHBondContact O-CA 3.5Å; L234-V251 HydrophobicContact CD2-CB 4.38Å; L234-V251 HydrophobicContact CD2-CG2 3.75Å; V251-L257 HydrophobicContact CG1-CD1 4.37Å; V251-V262 HydrophobicContact CB-CG1 3.83Å; V251-V262 HydrophobicContact CG1-CG1 3.95Å; V251-V262 WeakPolarHBondContact O-CG1 3.28Å; V251-L265 HydrophobicContact CG2-CB 3.7Å; V251-L265 HydrophobicContact CG2-CD1 4.19Å; V251-L265 HydrophobicContact CG2-CG 4.49Å; V251-N266 PolarHBondContact N-OD1 3.03Å; V251-N266 PolarHBondContact O-ND2 3.49Å; V251-N266 VanDerWaalsContact O-ND2 3.16Å; V251-I269 HydrophobicContact CG2-CD1 3.76Å
252V86.9Confident89.3Confident32 Ų3250.9 Ų50.919%0.19425%0.249CC..PPolyproline II helixtrans-76.1147.7176-177.50000109.1V233 N235 Q254V233-V252 HydrophobicContact CB-CB 4.18Å; V233-V252 HydrophobicContact CB-CG2 4.39Å; V233-V252 HydrophobicContact CG1-CB 4.06Å; V233-V252 HydrophobicContact CG1-CG2 3.8Å; V233-V252 PolarHBondContact O-N 3.24Å; N235-V252 HydrophobicContact CB-CG2 4.2Å; N235-V252 VanDerWaalsContact CG-CG2 3.47Å; N235-V252 WeakPolarHBondContact OD1-CG2 3.25Å; V252-Q254 PolarHBondContact O-N 2.91Å
253M82.2Confident89.1Confident107 Ų10753.8 Ų53.853%0.52726%0.264SS..PPolyproline II helixtrans-68.5132173.6-60.8-64.3157.500109.4V259 V262M253-V259 HydrophobicContact SD-CG1 4.48Å; M253-V262 HydrophobicContact CE-CB 3.78Å; M253-V262 HydrophobicContact CE-CG1 3.53Å; M253-V262 HydrophobicContact SD-CB 3.61Å; M253-V262 HydrophobicContact SD-CG1 3.6Å; M253-V262 HydrophobicContact SD-CG2 3.87Å
254Q78.8Confident89Confident44 Ų4455.1 Ų55.121%0.20627%0.27CS..  trans-132.6143.9178.4-59.3175.8-105.600107.7V252 H256 L257V252-Q254 PolarHBondContact O-N 2.91Å; Q254-H256 PolarHBondContact NE2-CE1 2.98Å; Q254-H256 VanDerWaalsContact NE2-CE1 3.35Å; Q254-H256 PolarHBondContact NE2-NE2 2.94Å; Q254-H256 PolarHBondContact O-N 3.25Å; Q254-L257 HydrophobicContact CB-CD1 4.12Å; Q254-L257 HydrophobicContact CB-CG 4.42Å; Q254-L257 HydrophobicContact CG-CD1 4.32Å; Q254-L257 PolarHBondContact O-N 3.28Å
255E74.3Confident89.1Confident173 Ų17351.9 Ų51.981%0.80826%0.256SS*.THydrogen-bonded Turntrans-55.7-31.2-172.5-60.8174.7161.900113.6
256H81Confident89.1Confident104 Ų10449.8 Ų49.848%0.48125%0.247SC..THydrogen-bonded Turntrans-886.2178.757.1-101.1000114.5Q254Q254-H256 PolarHBondContact NE2-CE1 2.98Å; Q254-H256 VanDerWaalsContact NE2-CE1 3.35Å; Q254-H256 PolarHBondContact NE2-NE2 2.94Å; Q254-H256 PolarHBondContact O-N 3.25Å
257L85.2Confident88.8Confident10 Ų1053.3 Ų53.35%0.05226%0.262CS..SBendtrans-117.9115.7179.3-76.4174.6000111.3V229 I232 V251 Q254 V259 L261 V262 F305V229-L257 HydrophobicContact CG1-CD2 4.08Å; V229-L257 HydrophobicContact CG2-CD2 4.17Å; I232-L257 HydrophobicContact CG2-CD1 4.07Å; V251-L257 HydrophobicContact CG1-CD1 4.37Å; Q254-L257 HydrophobicContact CB-CD1 4.12Å; Q254-L257 HydrophobicContact CB-CG 4.42Å; Q254-L257 HydrophobicContact CG-CD1 4.32Å; Q254-L257 PolarHBondContact O-N 3.28Å; L257-V259 PolarHBondContact O-N 2.83Å; L257-L261 HydrophobicContact CD2-CD2 3.68Å; L257-L261 HydrophobicContact CD2-CG 4.46Å; L257-V262 HydrophobicContact CB-CG2 3.61Å; L257-V262 HydrophobicContact CD1-CG2 4.2Å; L257-V262 HydrophobicContact CG-CG2 4.46Å; L257-F305 HydrophobicContact CD2-CE1 4.19Å; L257-F305 HydrophobicContact CD2-CZ 4.09Å
258P90Very high88.6Confident29 Ų2953.7 Ų53.719%0.18827%0.265CS..  trans-58133.2174.3-25.534.4000112.3I260 L261 V262 L309 Y312P258-I260 PolarHBondContact O-N 2.94Å; P258-L261 HydrophobicContact CB-CB 4.5Å; P258-L261 WeakPolarHBondContact O-CA 3.36Å; P258-L261 WeakPolarHBondContact O-CB 3.48Å; P258-L261 PolarHBondContact O-N 2.85Å; P258-V262 PolarHBondContact O-N 2.91Å; P258-V262 VanDerWaalsContact O-N 3.17Å; P258-L309 HydrophobicContact CG-CD2 4.5Å; P258-Y312 HydrophobicContact CB-CD1 3.91Å; P258-Y312 HydrophobicContact CB-CD2 3.64Å; P258-Y312 HydrophobicContact CB-CE1 3.98Å; P258-Y312 HydrophobicContact CB-CE2 3.74Å; P258-Y312 HydrophobicContact CB-CG 3.73Å; P258-Y312 HydrophobicContact CG-CD1 3.68Å; P258-Y312 HydrophobicContact CG-CD2 4.32Å; P258-Y312 HydrophobicContact CG-CE1 3.59Å; P258-Y312 HydrophobicContact CG-CE2 4.26Å; P258-Y312 HydrophobicContact CG-CG 4.05Å
259V87.2Confident88.7Confident92 Ų9245.9 Ų45.956%0.55824%0.236SC*.Hα-helixtrans-51.1-34.9-177.3-178.60000112.7M253 L257 V262 D263M253-V259 HydrophobicContact SD-CG1 4.48Å; L257-V259 PolarHBondContact O-N 2.83Å; V259-V262 PolarHBondContact O-N 2.78Å; V259-D263 VanDerWaalsContact O-CB 3.27Å; V259-D263 WeakPolarHBondContact O-CB 3.26Å; V259-D263 PolarHBondContact O-N 2.82Å
260I89.2Confident88.3Confident39 Ų3946.3 Ų46.320%0.224%0.244CC..Hα-helixtrans-67.8-34.1177.6-65.8176.7000112.9P258 H264 K311 Y312 F315P258-I260 PolarHBondContact O-N 2.94Å; I260-H264 VanDerWaalsContact O-CB 3.3Å; I260-H264 WeakPolarHBondContact O-CB 3.42Å; I260-H264 PolarHBondContact O-N 3.3Å; I260-K311 HydrophobicContact CG2-CB 3.77Å; I260-Y312 HydrophobicContact CD1-CD2 4.4Å; I260-F315 HydrophobicContact CD1-CB 3.56Å; I260-F315 HydrophobicContact CD1-CD1 3.45Å; I260-F315 VanDerWaalsContact CD1-CD1 3.45Å; I260-F315 HydrophobicContact CD1-CD2 3.35Å; I260-F315 HydrophobicContact CD1-CE1 3.79Å; I260-F315 HydrophobicContact CD1-CE2 3.69Å; I260-F315 HydrophobicContact CD1-CG 3.19Å; I260-F315 HydrophobicContact CD1-CZ 3.89Å
261L92.7Very high88.1Confident2 Ų245.4 Ų45.41%0.0124%0.237CC..Hα-helixtrans-69.8-45.1172.717060.2000110.2L257 P258 H264 L265 F305 L309L257-L261 HydrophobicContact CD2-CD2 3.68Å; L257-L261 HydrophobicContact CD2-CG 4.46Å; P258-L261 HydrophobicContact CB-CB 4.5Å; P258-L261 WeakPolarHBondContact O-CA 3.36Å; P258-L261 WeakPolarHBondContact O-CB 3.48Å; P258-L261 PolarHBondContact O-N 2.85Å; L261-H264 PolarHBondContact O-N 2.79Å; L261-L265 HydrophobicContact CD1-CD1 3.93Å; L261-L265 HydrophobicContact CD1-CG 4.12Å; L261-L265 HydrophobicContact CG-CD1 4Å; L261-L265 VanDerWaalsContact O-CG 3.32Å; L261-L265 WeakPolarHBondContact O-CG 3.31Å; L261-L265 PolarHBondContact O-N 2.94Å; L261-F305 HydrophobicContact CD1-CD2 4.31Å; L261-F305 HydrophobicContact CD1-CG 4.25Å; L261-F305 HydrophobicContact CD2-CD1 3.96Å; L261-F305 HydrophobicContact CD2-CE1 3.87Å; L261-F305 HydrophobicContact CD2-CG 4.44Å; L261-F305 HydrophobicContact CD2-CZ 4.28Å; L261-L309 HydrophobicContact CD2-CD2 3.98Å; L261-L309 HydrophobicContact CD2-CG 4.16Å
262V91.4Very high88.2Confident0 Ų047.3 Ų47.30%024%0.244CC..Hα-helixtrans-66.2-43179.8-165.90000111.5V251 M253 L257 P258 V259 H264 L265 N266V251-V262 HydrophobicContact CB-CG1 3.83Å; V251-V262 HydrophobicContact CG1-CG1 3.95Å; V251-V262 WeakPolarHBondContact O-CG1 3.28Å; M253-V262 HydrophobicContact CE-CB 3.78Å; M253-V262 HydrophobicContact CE-CG1 3.53Å; M253-V262 HydrophobicContact SD-CB 3.61Å; M253-V262 HydrophobicContact SD-CG1 3.6Å; M253-V262 HydrophobicContact SD-CG2 3.87Å; L257-V262 HydrophobicContact CB-CG2 3.61Å; L257-V262 HydrophobicContact CD1-CG2 4.2Å; L257-V262 HydrophobicContact CG-CG2 4.46Å; P258-V262 PolarHBondContact O-N 2.91Å; P258-V262 VanDerWaalsContact O-N 3.17Å; V259-V262 PolarHBondContact O-N 2.78Å; V262-H264 VanDerWaalsContact C-N 3.34Å; V262-H264 PolarHBondContact O-N 2.92Å; V262-L265 PolarHBondContact O-N 3.44Å; V262-N266 WeakPolarHBondContact O-CB 3.47Å; V262-N266 VanDerWaalsContact O-CG 3.28Å; V262-N266 PolarHBondContact O-N 3.39Å; V262-N266 PolarHBondContact O-ND2 2.83Å
263D88.6Confident88.5Confident61 Ų6145.8 Ų45.833%0.32624%0.235SC..Hα-helixtrans-57.4-44.4170.1171.969.4000111.9V259 N266 K267V259-D263 VanDerWaalsContact O-CB 3.27Å; V259-D263 WeakPolarHBondContact O-CB 3.26Å; V259-D263 PolarHBondContact O-N 2.82Å; D263-N266 PolarHBondContact O-N 3.01Å; D263-K267 WeakPolarHBondContact O-CB 3.49Å; D263-K267 WeakPolarHBondContact O-CG 3.14Å; D263-K267 PolarHBondContact O-N 2.86Å; D263-K267 WeakPolarHBondContact OD1-CD 3.41Å; D263-K267 WeakPolarHBondContact OD1-CE 3.21Å; D263-K267 IonicContact OD1-NZ 3.58Å; D263-K267 PolarHBondContact OD1-NZ 3.3Å; D263-K267 WeakPolarHBondContact OD2-CD 3.45Å; D263-K267 WeakPolarHBondContact OD2-CE 3.48Å; D263-K267 IonicContact OD2-NZ 3.59Å; D263-K267 PolarHBondContact OD2-NZ 3.01Å
264H92.2Very high88.9Confident29 Ų2947.2 Ų47.213%0.13423%0.234CC..Hα-helixtrans-63.5-45177.6-176.422.4000112.2I260 L261 V262 K267 A268 E307 G308 K311I260-H264 VanDerWaalsContact O-CB 3.3Å; I260-H264 WeakPolarHBondContact O-CB 3.42Å; I260-H264 PolarHBondContact O-N 3.3Å; L261-H264 PolarHBondContact O-N 2.79Å; V262-H264 VanDerWaalsContact C-N 3.34Å; V262-H264 PolarHBondContact O-N 2.92Å; H264-K267 PolarHBondContact O-N 2.75Å; H264-A268 WeakPolarHBondContact O-CB 3.49Å; H264-A268 PolarHBondContact O-N 3.07Å; H264-E307 WeakPolarHBondContact NE2-CB 3.24Å; H264-G308 PolarHBondContact CD2-N 3.44Å; H264-K311 PolarHBondContact CD2-NZ 3.42Å; H264-K311 VanDerWaalsContact CD2-NZ 3.32Å; H264-K311 PolarHBondContact CE1-NZ 2.61Å; H264-K311 VanDerWaalsContact CG-NZ 3.33Å; H264-K311 PolarHBondContact ND1-NZ 2.78Å; H264-K311 VanDerWaalsContact ND1-NZ 3.18Å; H264-K311 PolarHBondContact NE2-NZ 3.08Å
265L93.8Very high89.1Confident0 Ų048.7 Ų48.70%025%0.249CC..Hα-helixtrans-59.7-47.6175.8-71.1163.5000110.5V251 L261 V262 K267 A268 I269 L301 L304 F305V251-L265 HydrophobicContact CG2-CB 3.7Å; V251-L265 HydrophobicContact CG2-CD1 4.19Å; V251-L265 HydrophobicContact CG2-CG 4.49Å; L261-L265 HydrophobicContact CD1-CD1 3.93Å; L261-L265 HydrophobicContact CD1-CG 4.12Å; L261-L265 HydrophobicContact CG-CD1 4Å; L261-L265 VanDerWaalsContact O-CG 3.32Å; L261-L265 WeakPolarHBondContact O-CG 3.31Å; L261-L265 PolarHBondContact O-N 2.94Å; V262-L265 PolarHBondContact O-N 3.44Å; L265-K267 PolarHBondContact O-N 3.11Å; L265-A268 PolarHBondContact O-N 2.87Å; L265-A268 VanDerWaalsContact O-N 3.14Å; L265-I269 WeakPolarHBondContact O-CB 3.2Å; L265-I269 VanDerWaalsContact O-CG1 3.27Å; L265-I269 WeakPolarHBondContact O-CG1 3.19Å; L265-I269 PolarHBondContact O-N 2.89Å; L265-L301 HydrophobicContact CD2-CD1 4.13Å; L265-L304 HydrophobicContact CD2-CB 3.73Å; L265-L304 HydrophobicContact CD2-CD1 4.21Å; L265-F305 HydrophobicContact CD1-CD2 4.43Å; L265-F305 HydrophobicContact CD1-CE2 3.9Å; L265-F305 HydrophobicContact CD2-CD2 4.29Å; L265-F305 HydrophobicContact CD2-CE2 4.3Å
266N93.9Very high89.9Confident38 Ų3843 Ų4320%0.20322%0.221CC..Hα-helixtrans-61.9-43.1178.6-74.9-20.4000112.6S250 V251 V262 D263 A268 G270S250-N266 VanDerWaalsContact CA-OD1 3.22Å; S250-N266 WeakPolarHBondContact CA-OD1 3.32Å; V251-N266 PolarHBondContact N-OD1 3.03Å; V251-N266 PolarHBondContact O-ND2 3.49Å; V251-N266 VanDerWaalsContact O-ND2 3.16Å; V262-N266 WeakPolarHBondContact O-CB 3.47Å; V262-N266 VanDerWaalsContact O-CG 3.28Å; V262-N266 PolarHBondContact O-N 3.39Å; V262-N266 PolarHBondContact O-ND2 2.83Å; D263-N266 PolarHBondContact O-N 3.01Å; N266-A268 VanDerWaalsContact C-N 3.35Å; N266-A268 PolarHBondContact O-N 3.03Å; N266-G270 PolarHBondContact O-N 3.31Å
267K88Confident90.4Very high130 Ų13039.1 Ų39.157%0.56520%0.203SC*.Hα-helixtrans-64.9-36.3173.5-76169.2177156.10112.4D263 H264 L265 S271D263-K267 WeakPolarHBondContact O-CB 3.49Å; D263-K267 WeakPolarHBondContact O-CG 3.14Å; D263-K267 PolarHBondContact O-N 2.86Å; D263-K267 WeakPolarHBondContact OD1-CD 3.41Å; D263-K267 WeakPolarHBondContact OD1-CE 3.21Å; D263-K267 IonicContact OD1-NZ 3.58Å; D263-K267 PolarHBondContact OD1-NZ 3.3Å; D263-K267 WeakPolarHBondContact OD2-CD 3.45Å; D263-K267 WeakPolarHBondContact OD2-CE 3.48Å; D263-K267 IonicContact OD2-NZ 3.59Å; D263-K267 PolarHBondContact OD2-NZ 3.01Å; H264-K267 PolarHBondContact O-N 2.75Å; L265-K267 PolarHBondContact O-N 3.11Å; K267-S271 WeakPolarHBondContact O-CB 3.32Å; K267-S271 PolarHBondContact O-N 3.46Å
268A92.1Very high90.5Very high8 Ų842.2 Ų42.27%0.06622%0.217CC..Hα-helixtrans-69.5-50.4177.500000111.9H264 L265 N266 W272 W296 L304H264-A268 WeakPolarHBondContact O-CB 3.49Å; H264-A268 PolarHBondContact O-N 3.07Å; L265-A268 PolarHBondContact O-N 2.87Å; L265-A268 VanDerWaalsContact O-N 3.14Å; N266-A268 VanDerWaalsContact C-N 3.35Å; N266-A268 PolarHBondContact O-N 3.03Å; A268-W272 PolarHBondContact O-N 3.18Å; A268-W296 HydrophobicContact CB-CH2 4.17Å; A268-L304 HydrophobicContact CB-CD1 4.33Å; A268-L304 HydrophobicContact CB-CD2 3.52Å
269I94.5Very high90.2Very high1 Ų143 Ų431%0.00522%0.223CC..Hα-helixtrans-60.2-59.5177.9-69.1164.9000110.1I249 V251 L265 S271 W272 V273 L293 W296 L297I249-I269 HydrophobicContact CB-CG2 3.76Å; I249-I269 HydrophobicContact CG2-CG2 4.03Å; V251-I269 HydrophobicContact CG2-CD1 3.76Å; L265-I269 WeakPolarHBondContact O-CB 3.2Å; L265-I269 VanDerWaalsContact O-CG1 3.27Å; L265-I269 WeakPolarHBondContact O-CG1 3.19Å; L265-I269 PolarHBondContact O-N 2.89Å; I269-S271 PolarHBondContact O-N 2.8Å; I269-S271 VanDerWaalsContact O-N 3.13Å; I269-W272 WeakPolarHBondContact O-CA 3.37Å; I269-W272 WeakPolarHBondContact O-CB 3.33Å; I269-W272 PolarHBondContact O-N 3.27Å; I269-V273 HydrophobicContact CG2-CG2 4.43Å; I269-V273 WeakPolarHBondContact O-CG2 3.37Å; I269-V273 PolarHBondContact O-N 2.62Å; I269-L293 HydrophobicContact CG2-CD1 4.5Å; I269-W296 HydrophobicContact CG1-CZ3 4.11Å; I269-L297 HydrophobicContact CD1-CD1 4.03Å; I269-L297 HydrophobicContact CD1-CD2 4.26Å; I269-L297 HydrophobicContact CG1-CD1 4.03Å
270G87.8Confident90.2Very high23 Ų2338.9 Ų38.924%0.23720%0.198CC..Hα-helixtrans-58.8-32.5-176.900000113.5N266 R274N266-G270 PolarHBondContact O-N 3.31Å; G270-R274 WeakPolarHBondContact O-CB 3.46Å; G270-R274 PolarHBondContact O-N 3.39Å
271S87.6Confident90.1Very high28 Ų2841.2 Ų41.220%0.19621%0.208CC..Hα-helixtrans-78.6-25.7174.6-171.50000113.7K267 I269 C275 R578K267-S271 WeakPolarHBondContact O-CB 3.32Å; K267-S271 PolarHBondContact O-N 3.46Å; I269-S271 PolarHBondContact O-N 2.8Å; I269-S271 VanDerWaalsContact O-N 3.13Å; S271-C275 VanDerWaalsContact O-CB 3.23Å; S271-C275 WeakPolarHBondContact O-CB 3.47Å; S271-C275 PolarHBondContact O-N 3.22Å; S271-R578 PolarHBondContact O-NH2 3.48Å; S271-R578 PolarHBondContact OG-NE 3.38Å; S271-R578 PolarHBondContact OG-NH1 3.13Å
272W95Very high89.7Confident43 Ų4350.3 Ų50.316%0.16324%0.242CC..Hα-helixtrans-65.6-50.1165.7-171107.8000110.2A268 I269 R274 C275 K276 Y289 P292 L293 W296A268-W272 PolarHBondContact O-N 3.18Å; I269-W272 WeakPolarHBondContact O-CA 3.37Å; I269-W272 WeakPolarHBondContact O-CB 3.33Å; I269-W272 PolarHBondContact O-N 3.27Å; W272-R274 PolarHBondContact O-N 3.05Å; W272-C275 PolarHBondContact O-N 3.25Å; W272-K276 HydrophobicContact CD2-CB 4.44Å; W272-K276 HydrophobicContact CE3-CB 3.8Å; W272-K276 HydrophobicContact CE3-CG 4.38Å; W272-K276 HydrophobicContact CH2-CB 3.96Å; W272-K276 HydrophobicContact CH2-CD 4.25Å; W272-K276 HydrophobicContact CH2-CG 3.67Å; W272-K276 HydrophobicContact CZ2-CG 4.49Å; W272-K276 HydrophobicContact CZ3-CB 3.51Å; W272-K276 HydrophobicContact CZ3-CG 3.59Å; W272-K276 PolarHBondContact O-N 2.74Å; W272-Y289 HydrophobicContact CZ3-CD2 4.32Å; W272-P292 HydrophobicContact CH2-CB 4.08Å; W272-P292 HydrophobicContact CZ2-CB 4.26Å; W272-L293 HydrophobicContact CB-CD1 4.44Å; W272-L293 HydrophobicContact CD2-CD1 3.82Å; W272-L293 HydrophobicContact CE3-CB 3.98Å; W272-L293 HydrophobicContact CE3-CD1 3.5Å; W272-L293 HydrophobicContact CE3-CG 4.2Å; W272-L293 HydrophobicContact CG-CD1 4.25Å; W272-L293 HydrophobicContact CH2-CB 3.78Å; W272-L293 HydrophobicContact CZ2-CB 4.44Å; W272-L293 HydrophobicContact CZ3-CB 3.52Å; W272-L293 HydrophobicContact CZ3-CD1 4.01Å; W272-L293 HydrophobicContact CZ3-CG 4.22Å; W272-W296 HydrophobicContact CB-CE3 4.19Å; W272-W296 HydrophobicContact CB-CH2 4.22Å; W272-W296 HydrophobicContact CB-CZ3 4.01Å; W272-W296 AromaticContact CD1-CD1 3.8Å; W272-W296 AromaticContact CD1-CD2 3.2Å; W272-W296 AromaticContact CD1-CE2 3.46Å; W272-W296 VanDerWaalsContact CD1-CE2 3.46Å; W272-W296 AromaticContact CD1-CE3 3.61Å; W272-W296 AromaticContact CD1-CG 3.47Å; W272-W296 VanDerWaalsContact CD1-CG 3.47Å; W272-W296 AromaticContact CD1-NE1 3.81Å; W272-W296 HydrophobicContact CD2-CE3 4.44Å; W272-W296 AromaticContact CG-CD2 3.93Å; W272-W296 HydrophobicContact CG-CD2 3.93Å; W272-W296 AromaticContact CG-CE3 3.85Å; W272-W296 HydrophobicContact CG-CE3 3.85Å; W272-W296 HydrophobicContact CG-CG 4.43Å; W272-W296 HydrophobicContact CG-CZ3 4.2Å; W272-W296 HydrophobicContact CZ2-CB 4.27Å; W272-W296 AromaticContact NE1-CD1 3.59Å; W272-W296 AromaticContact NE1-CD2 3.46Å; W272-W296 AromaticContact NE1-CG 3.17Å
273V92.8Very high89.3Confident1 Ų155.6 Ų55.61%0.00627%0.268CS..Hα-helixtrans-58.3-52.7-177.5-174.40000111Q246 L247 I269 C275 K276 H277 Y289 L293Q246-V273 HydrophobicContact CG-CG1 3.68Å; L247-V273 HydrophobicContact CD1-CG1 3.79Å; L247-V273 HydrophobicContact CD1-CG2 4.09Å; L247-V273 HydrophobicContact CG-CG1 4.32Å; L247-V273 WeakPolarHBondContact O-CG1 3.35Å; I269-V273 HydrophobicContact CG2-CG2 4.43Å; I269-V273 WeakPolarHBondContact O-CG2 3.37Å; I269-V273 PolarHBondContact O-N 2.62Å; V273-C275 VanDerWaalsContact C-N 3.29Å; V273-C275 PolarHBondContact O-N 3.02Å; V273-K276 PolarHBondContact O-N 3.47Å; V273-K276 VanDerWaalsContact O-N 3.17Å; V273-H277 WeakPolarHBondContact O-CB 3.47Å; V273-H277 PolarHBondContact O-N 3.43Å; V273-Y289 HydrophobicContact CG1-CE2 3.97Å; V273-L293 HydrophobicContact CG2-CD1 4.09Å; V273-L293 HydrophobicContact CG2-CD2 3.63Å
274R90.3Very high89.2Confident137 Ų13754.5 Ų54.552%0.51726%0.262SS..Hα-helixtrans-54.6-45.2177.4-169.1-171.6-56.2148.13.2112.1G270 W272 H277 Q278G270-R274 WeakPolarHBondContact O-CB 3.46Å; G270-R274 PolarHBondContact O-N 3.39Å; W272-R274 PolarHBondContact O-N 3.05Å; R274-H277 PolarHBondContact O-N 3.29Å; R274-Q278 WeakPolarHBondContact O-CB 3.16Å; R274-Q278 VanDerWaalsContact O-CG 3.31Å; R274-Q278 WeakPolarHBondContact O-CG 3.5Å; R274-Q278 PolarHBondContact O-N 3.06Å
275C84.3Confident88.9Confident75 Ų7557 Ų5751%0.50727%0.27SS..Hα-helixtrans-67.1-39.1-179.8-172.80000112.6S271 W272 V273 C279S271-C275 VanDerWaalsContact O-CB 3.23Å; S271-C275 WeakPolarHBondContact O-CB 3.47Å; S271-C275 PolarHBondContact O-N 3.22Å; W272-C275 PolarHBondContact O-N 3.25Å; V273-C275 VanDerWaalsContact C-N 3.29Å; V273-C275 PolarHBondContact O-N 3.02Å; C275-C279 VanDerWaalsContact O-CB 3.28Å; C275-C279 WeakPolarHBondContact O-CB 3.32Å; C275-C279 PolarHBondContact O-N 3Å; C275-C279 VanDerWaalsContact O-N 3.13Å
276K89.8Confident88.6Confident52 Ų5257.5 Ų57.523%0.22627%0.273CS..Hα-helixtrans-72.6-36.2177.9-179.562.5175.4177.20111.9W272 V273 C279 M280 Y289W272-K276 HydrophobicContact CD2-CB 4.44Å; W272-K276 HydrophobicContact CE3-CB 3.8Å; W272-K276 HydrophobicContact CE3-CG 4.38Å; W272-K276 HydrophobicContact CH2-CB 3.96Å; W272-K276 HydrophobicContact CH2-CD 4.25Å; W272-K276 HydrophobicContact CH2-CG 3.67Å; W272-K276 HydrophobicContact CZ2-CG 4.49Å; W272-K276 HydrophobicContact CZ3-CB 3.51Å; W272-K276 HydrophobicContact CZ3-CG 3.59Å; W272-K276 PolarHBondContact O-N 2.74Å; V273-K276 PolarHBondContact O-N 3.47Å; V273-K276 VanDerWaalsContact O-N 3.17Å; K276-C279 WeakPolarHBondContact O-CB 3.41Å; K276-C279 PolarHBondContact O-N 2.9Å; K276-M280 HydrophobicContact CD-CE 4.2Å; K276-M280 VanDerWaalsContact CE-CE 3.43Å; K276-M280 PolarHBondContact O-N 3.42Å; K276-Y289 HydrophobicContact CG-CD2 4.19Å; K276-Y289 HydrophobicContact CG-CG 3.94Å
277H91.1Very high88.3Confident24 Ų2459 Ų5911%0.11128%0.279CS..Hα-helixtrans-68.1-50.6176.7-173.163.5000111.8F174 P243 K244 E245 Q246 V273 R274 C279 M280 E281 Y289F174-H277 AromaticContact CE2-CE1 4Å; F174-H277 AromaticContact CZ-CE1 3.9Å; P243-H277 PolarHBondContact O-CE1 3.35Å; K244-H277 PolarHBondContact O-CE1 3.37Å; K244-H277 VanDerWaalsContact O-CE1 3.29Å; E245-H277 VanDerWaalsContact C-CE1 3.48Å; Q246-H277 HydrophobicContact CG-CB 3.89Å; V273-H277 WeakPolarHBondContact O-CB 3.47Å; V273-H277 PolarHBondContact O-N 3.43Å; R274-H277 PolarHBondContact O-N 3.29Å; H277-C279 PolarHBondContact O-N 3.43Å; H277-C279 VanDerWaalsContact O-N 3.17Å; H277-M280 WeakPolarHBondContact O-CB 3.48Å; H277-M280 PolarHBondContact O-N 2.58Å; H277-E281 PolarHBondContact O-N 3.04Å; H277-Y289 AromaticContact ND1-CE1 3.9Å; H277-Y289 AromaticContact ND1-CZ 3.86Å; H277-Y289 PolarHBondContact ND1-OH 3.03Å
278Q88.3Confident88.5Confident74 Ų7454.9 Ų54.935%0.34626%0.263SS..Hα-helixtrans-58.7-28.4172.6-72177.1-16.300112.8R274 R282R274-Q278 WeakPolarHBondContact O-CB 3.16Å; R274-Q278 VanDerWaalsContact O-CG 3.31Å; R274-Q278 WeakPolarHBondContact O-CG 3.5Å; R274-Q278 PolarHBondContact O-N 3.06Å; Q278-R282 WeakPolarHBondContact O-CB 3.41Å; Q278-R282 WeakPolarHBondContact O-CD 3.2Å; Q278-R282 WeakPolarHBondContact O-CG 3.42Å; Q278-R282 PolarHBondContact O-N 3.05Å; Q278-R282 VanDerWaalsContact O-N 3.13Å
279C83Confident88.6Confident46 Ų4654.5 Ų54.531%0.31126%0.26SS..Hα-helixtrans-70.1-34.4173-172.90000112.6C275 K276 H277 M283C275-C279 VanDerWaalsContact O-CB 3.28Å; C275-C279 WeakPolarHBondContact O-CB 3.32Å; C275-C279 PolarHBondContact O-N 3Å; C275-C279 VanDerWaalsContact O-N 3.13Å; K276-C279 WeakPolarHBondContact O-CB 3.41Å; K276-C279 PolarHBondContact O-N 2.9Å; H277-C279 PolarHBondContact O-N 3.43Å; H277-C279 VanDerWaalsContact O-N 3.17Å; C279-M283 WeakPolarHBondContact O-CB 3.43Å; C279-M283 WeakPolarHBondContact O-CG 3.13Å; C279-M283 PolarHBondContact O-N 2.81Å; C279-M283 VanDerWaalsContact SG-CE 3.54Å
280M87.4Confident88.6Confident5 Ų554.5 Ų54.53%0.02526%0.26CS..Hα-helixtrans-74.5-46.8177.4-74.7-55.6152.200112F174 K276 H277 R282 M283 N284 R285 E287F174-M280 HydrophobicContact CD2-CB 4.5Å; K276-M280 HydrophobicContact CD-CE 4.2Å; K276-M280 VanDerWaalsContact CE-CE 3.43Å; K276-M280 PolarHBondContact O-N 3.42Å; H277-M280 WeakPolarHBondContact O-CB 3.48Å; H277-M280 PolarHBondContact O-N 2.58Å; M280-R282 PolarHBondContact O-N 2.94Å; M280-M283 CarbonylContact O-C 3.26Å; M280-M283 PolarHBondContact O-N 3.35Å; M280-N284 PolarHBondContact O-N 3Å; M280-R285 VanDerWaalsContact CB-O 3.31Å; M280-R285 WeakPolarHBondContact CB-O 3.21Å; M280-R285 PolarHBondContact O-N 3.3Å; M280-R285 HydrophobicContact SD-CB 4.41Å; M280-E287 HydrophobicContact CE-CB 3.91Å; M280-E287 HydrophobicContact CE-CG 4.13Å; M280-E287 WeakPolarHBondContact CE-OE2 3.25Å; M280-E287 HydrophobicContact SD-CB 3.76Å; M280-E287 HydrophobicContact SD-CG 3.93Å
281E88.1Confident88.8Confident89 Ų8959.7 Ų59.742%0.41627%0.272SS..Hα-helixtrans-51.3-54.6172.4177.1-175.8-137.600111.5F174 H277 M283 N284F174-E281 HydrophobicContact CD1-CB 4.32Å; F174-E281 HydrophobicContact CD1-CG 4.39Å; F174-E281 HydrophobicContact CE1-CB 3.94Å; F174-E281 HydrophobicContact CE1-CG 3.96Å; F174-E281 HydrophobicContact CE2-CB 4.43Å; F174-E281 HydrophobicContact CZ-CB 4.01Å; F174-E281 HydrophobicContact CZ-CG 4.43Å; H277-E281 PolarHBondContact O-N 3.04Å; E281-M283 VanDerWaalsContact C-N 3.29Å; E281-M283 PolarHBondContact O-N 3.38Å; E281-N284 WeakPolarHBondContact O-CA 3.37Å; E281-N284 PolarHBondContact O-N 2.05Å
282R84.3Confident89Confident193 Ų19360.8 Ų60.873%0.72828%0.279SS*.Hα-helixtrans-68.5-23.1180-68.8173-170178.53.4114.7Q278 M280 N284Q278-R282 WeakPolarHBondContact O-CB 3.41Å; Q278-R282 WeakPolarHBondContact O-CD 3.2Å; Q278-R282 WeakPolarHBondContact O-CG 3.42Å; Q278-R282 PolarHBondContact O-N 3.05Å; Q278-R282 VanDerWaalsContact O-N 3.13Å; M280-R282 PolarHBondContact O-N 2.94Å; R282-N284 VanDerWaalsContact C-N 3.29Å
283M82.7Confident88.9Confident111 Ų11158.9 Ų58.955%0.54727%0.272SS..THydrogen-bonded Turntrans-85.4-4.9172.2-73.2177.3179.400112.4C279 M280 E281 R285C279-M283 WeakPolarHBondContact O-CB 3.43Å; C279-M283 WeakPolarHBondContact O-CG 3.13Å; C279-M283 PolarHBondContact O-N 2.81Å; C279-M283 VanDerWaalsContact SG-CE 3.54Å; M280-M283 CarbonylContact O-C 3.26Å; M280-M283 PolarHBondContact O-N 3.35Å; E281-M283 VanDerWaalsContact C-N 3.29Å; E281-M283 PolarHBondContact O-N 3.38Å; M283-R285 HydrophobicContact CB-CB 4.33Å; M283-R285 HydrophobicContact CB-CG 4.45Å; M283-R285 WeakPolarHBondContact O-CG 3.46Å; M283-R285 PolarHBondContact O-N 3.4Å
284N87.1Confident89Confident37 Ų3759 Ų5920%0.19827%0.272CS..THydrogen-bonded Turntrans49.931.2-166.5-168.737.9000113.4D173 F174 Q175 M280 E281 R282D173-N284 CarbonylContact C-O 3.58Å; D173-N284 VanDerWaalsContact CA-O 3.26Å; D173-N284 WeakPolarHBondContact CA-O 3.5Å; D173-N284 PolarHBondContact OD2-ND2 2.83Å; F174-N284 PolarHBondContact N-O 3.24Å; F174-N284 PolarHBondContact N-OD1 3.3Å; F174-N284 VanDerWaalsContact N-OD1 3.1Å; Q175-N284 WeakPolarHBondContact CB-OD1 3.36Å; Q175-N284 WeakPolarHBondContact CG-OD1 3.48Å; Q175-N284 PolarHBondContact N-OD1 3.03Å; M280-N284 PolarHBondContact O-N 3Å; E281-N284 WeakPolarHBondContact O-CA 3.37Å; E281-N284 PolarHBondContact O-N 2.05Å; R282-N284 VanDerWaalsContact C-N 3.29Å
285R86.1Confident89.1Confident81 Ų8155.9 Ų55.931%0.30627%0.265SS..BIsolated β-bridgetrans-116.7123.3-176-73.9177.675-101.7-4.6111.6M280 M283 E287M280-R285 VanDerWaalsContact CB-O 3.31Å; M280-R285 WeakPolarHBondContact CB-O 3.21Å; M280-R285 PolarHBondContact O-N 3.3Å; M280-R285 HydrophobicContact SD-CB 4.41Å; M283-R285 HydrophobicContact CB-CB 4.33Å; M283-R285 HydrophobicContact CB-CG 4.45Å; M283-R285 WeakPolarHBondContact O-CG 3.46Å; M283-R285 PolarHBondContact O-N 3.4Å; R285-E287 IonicContact CZ-OE1 3.36Å; R285-E287 VanDerWaalsContact NH1-CD 3.28Å; R285-E287 IonicContact NH1-OE1 3.68Å; R285-E287 PolarHBondContact NH1-OE1 2.75Å; R285-E287 IonicContact NH1-OE2 3.64Å; R285-E287 IonicContact NH2-OE1 2.7Å; R285-E287 PolarHBondContact NH2-OE1 3.34Å; R285-E287 PolarHBondContact O-N 2.99Å
286L86.9Confident89.5Confident11 Ų1154.5 Ų54.56%0.05825%0.25CC..  trans-89.579.3-177.9-166.568.7000111.2T172 F174 A177 I182 L185 P243 K244T172-L286 HydrophobicContact CG2-CD2 4.29Å; T172-L286 VanDerWaalsContact O-CB 3.24Å; T172-L286 WeakPolarHBondContact O-CB 3.23Å; T172-L286 PolarHBondContact O-N 3.39Å; F174-L286 HydrophobicContact CD2-CD1 3.83Å; F174-L286 HydrophobicContact CE2-CD1 4.32Å; A177-L286 HydrophobicContact CB-CD2 3.52Å; I182-L286 HydrophobicContact CG1-CD2 3.95Å; L185-L286 HydrophobicContact CD1-CD2 3.58Å; L185-L286 HydrophobicContact CD1-CG 3.9Å; P243-L286 HydrophobicContact CB-CD1 4.39Å; P243-L286 HydrophobicContact CG-CD1 3.74Å; P243-L286 HydrophobicContact CG-CG 3.84Å; K244-L286 HydrophobicContact CB-CD1 3.96Å
287E87.5Confident89.7Confident69 Ų6952.1 Ų52.132%0.32224%0.239SC..  trans-99.7147.1175.6-65.1-171.4162.300113.3P243 M280 R285 Y289P243-E287 WeakPolarHBondContact CB-O 3.21Å; M280-E287 HydrophobicContact CE-CB 3.91Å; M280-E287 HydrophobicContact CE-CG 4.13Å; M280-E287 WeakPolarHBondContact CE-OE2 3.25Å; M280-E287 HydrophobicContact SD-CB 3.76Å; M280-E287 HydrophobicContact SD-CG 3.93Å; R285-E287 IonicContact CZ-OE1 3.36Å; R285-E287 VanDerWaalsContact NH1-CD 3.28Å; R285-E287 IonicContact NH1-OE1 3.68Å; R285-E287 PolarHBondContact NH1-OE1 2.75Å; R285-E287 IonicContact NH1-OE2 3.64Å; R285-E287 IonicContact NH2-OE1 2.7Å; R285-E287 PolarHBondContact NH2-OE1 3.34Å; R285-E287 PolarHBondContact O-N 2.99Å; E287-Y289 WeakPolarHBondContact O-CD1 3.39Å
288L92.4Very high89.8Confident45 Ų4552.4 Ų52.424%0.23624%0.242CC..  trans-72.7126.2168.2-65.2172.3000110.9L185 E189 Y242 P243L185-L288 HydrophobicContact CB-CD2 4.19Å; L185-L288 HydrophobicContact CD2-CD1 4.28Å; L185-L288 HydrophobicContact CD2-CG 4.37Å; E189-L288 HydrophobicContact CB-CD1 4.04Å; E189-L288 HydrophobicContact CB-CD2 3.85Å; E189-L288 HydrophobicContact CB-CG 4.48Å; E189-L288 HydrophobicContact CG-CD2 4.26Å; Y242-L288 HydrophobicContact CD1-CD2 4.39Å; Y242-L288 HydrophobicContact CE1-CD2 3.5Å; P243-L288 HydrophobicContact CB-CD2 4.32Å; P243-L288 HydrophobicContact CG-CD2 3.91Å
289Y93.4Very high89.8Confident0 Ų057.7 Ų57.70%026%0.258CS..  trans-125.36.9-171.461.2-98000115.8Y242 P243 E245 Q246 L247 W272 V273 K276 H277 E287 P292 L293Y242-Y289 HydrophobicContact CD2-CE1 4.08Å; Y242-Y289 HydrophobicContact CD2-CE2 4.43Å; Y242-Y289 AromaticContact CD2-CZ 3.81Å; Y242-Y289 HydrophobicContact CE2-CD1 4.06Å; Y242-Y289 HydrophobicContact CE2-CD2 4.27Å; Y242-Y289 AromaticContact CE2-CE1 3.67Å; Y242-Y289 HydrophobicContact CE2-CE1 3.67Å; Y242-Y289 AromaticContact CE2-CE2 3.91Å; Y242-Y289 HydrophobicContact CE2-CE2 3.91Å; Y242-Y289 HydrophobicContact CE2-CG 4.32Å; Y242-Y289 AromaticContact CE2-CZ 3.57Å; Y242-Y289 PolarHBondContact OH-N 3.24Å; P243-Y289 HydrophobicContact CB-CD1 4.24Å; P243-Y289 HydrophobicContact CB-CE1 3.85Å; E245-Y289 PolarHBondContact O-OH 3.01Å; Q246-Y289 WeakPolarHBondContact CA-OH 3.4Å; L247-Y289 HydrophobicContact CD2-CE2 4.16Å; L247-Y289 HydrophobicContact CG-CE2 3.86Å; L247-Y289 PolarHBondContact N-OH 3.02Å; W272-Y289 HydrophobicContact CZ3-CD2 4.32Å; V273-Y289 HydrophobicContact CG1-CE2 3.97Å; K276-Y289 HydrophobicContact CG-CD2 4.19Å; K276-Y289 HydrophobicContact CG-CG 3.94Å; H277-Y289 AromaticContact ND1-CE1 3.9Å; H277-Y289 AromaticContact ND1-CZ 3.86Å; H277-Y289 PolarHBondContact ND1-OH 3.03Å; E287-Y289 WeakPolarHBondContact O-CD1 3.39Å; Y289-P292 WeakPolarHBondContact O-CD 3.23Å; Y289-L293 WeakPolarHBondContact O-CB 3.43Å; Y289-L293 PolarHBondContact O-N 3.19Å
290L94.6Very high90.2Very high0 Ų057.5 Ų57.50%026%0.255CS..Hα-helixtrans-69.2-40.4170175.461.4000112.3E189 L193 I236 I238 Y242 L247 I249 L293 L294E189-L290 HydrophobicContact CG-CB 4.2Å; E189-L290 HydrophobicContact CG-CD2 4.24Å; E189-L290 WeakPolarHBondContact OE1-CB 3.09Å; L193-L290 HydrophobicContact CD1-CD2 4.25Å; L193-L290 HydrophobicContact CD2-CD2 4.29Å; I236-L290 HydrophobicContact CG2-CD1 4.26Å; I236-L290 HydrophobicContact CG2-CD2 4.46Å; I238-L290 HydrophobicContact CD1-CD2 3.81Å; Y242-L290 PolarHBondContact OH-N 2.91Å; Y242-L290 VanDerWaalsContact OH-N 3.12Å; L247-L290 HydrophobicContact CD2-CB 3.83Å; L247-L290 HydrophobicContact CD2-CD1 4.17Å; L247-L290 HydrophobicContact CD2-CG 4.44Å; I249-L290 HydrophobicContact CD1-CD1 3.71Å; L290-L293 HydrophobicContact CD1-CD2 4.34Å; L290-L293 WeakPolarHBondContact O-CB 3.33Å; L290-L293 PolarHBondContact O-N 2.78Å; L290-L294 HydrophobicContact CD1-CD1 4.08Å; L290-L294 HydrophobicContact CD1-CG 4.06Å; L290-L294 HydrophobicContact CG-CD1 4.17Å; L290-L294 WeakPolarHBondContact O-CG 3.11Å; L290-L294 PolarHBondContact O-N 2.99Å
291R91.6Very high90.5Very high132 Ų13257.4 Ų57.450%0.49825%0.254SS..Hα-helixtrans-59.9-49.1175.1-154.9-178.2179.2169.42.3113.6E189 L293 L294 L295E189-R291 PolarHBondContact OE1-N 2.86Å; R291-L293 VanDerWaalsContact C-N 3.26Å; R291-L293 PolarHBondContact O-N 2.93Å; R291-L294 PolarHBondContact O-N 3.05Å; R291-L295 HydrophobicContact CG-CD1 4.22Å; R291-L295 WeakPolarHBondContact O-CB 3.43Å; R291-L295 WeakPolarHBondContact O-CG 3.18Å; R291-L295 PolarHBondContact O-N 2.96Å
292P92Very high90.6Very high52 Ų5254.3 Ų54.334%0.33825%0.246SC..Hα-helixtrans-67.1-24.4177-20.534.7000113.6W272 Y289 W296W272-P292 HydrophobicContact CH2-CB 4.08Å; W272-P292 HydrophobicContact CZ2-CB 4.26Å; Y289-P292 WeakPolarHBondContact O-CD 3.23Å; P292-W296 VanDerWaalsContact O-CB 3.28Å; P292-W296 WeakPolarHBondContact O-CB 3.36Å; P292-W296 PolarHBondContact O-N 2.84Å
293L94.3Very high91Very high2 Ų251.1 Ų51.11%0.0124%0.239CC..Hα-helixtrans-67.7-50.2172.5173.558000111.5L247 I249 I269 W272 V273 Y289 L290 R291 L295 W296 L297L247-L293 HydrophobicContact CD1-CD2 3.96Å; I249-L293 HydrophobicContact CD1-CD2 3.41Å; I249-L293 VanDerWaalsContact CD1-CD2 3.41Å; I249-L293 HydrophobicContact CD1-CG 4.24Å; I249-L293 HydrophobicContact CG1-CD2 4.09Å; I269-L293 HydrophobicContact CG2-CD1 4.5Å; W272-L293 HydrophobicContact CB-CD1 4.44Å; W272-L293 HydrophobicContact CD2-CD1 3.82Å; W272-L293 HydrophobicContact CE3-CB 3.98Å; W272-L293 HydrophobicContact CE3-CD1 3.5Å; W272-L293 HydrophobicContact CE3-CG 4.2Å; W272-L293 HydrophobicContact CG-CD1 4.25Å; W272-L293 HydrophobicContact CH2-CB 3.78Å; W272-L293 HydrophobicContact CZ2-CB 4.44Å; W272-L293 HydrophobicContact CZ3-CB 3.52Å; W272-L293 HydrophobicContact CZ3-CD1 4.01Å; W272-L293 HydrophobicContact CZ3-CG 4.22Å; V273-L293 HydrophobicContact CG2-CD1 4.09Å; V273-L293 HydrophobicContact CG2-CD2 3.63Å; Y289-L293 WeakPolarHBondContact O-CB 3.43Å; Y289-L293 PolarHBondContact O-N 3.19Å; L290-L293 HydrophobicContact CD1-CD2 4.34Å; L290-L293 WeakPolarHBondContact O-CB 3.33Å; L290-L293 PolarHBondContact O-N 2.78Å; R291-L293 VanDerWaalsContact C-N 3.26Å; R291-L293 PolarHBondContact O-N 2.93Å; L293-L295 VanDerWaalsContact C-N 3.34Å; L293-L295 PolarHBondContact O-N 2.84Å; L293-W296 HydrophobicContact CD1-CE3 3.98Å; L293-W296 HydrophobicContact CD1-CZ3 4.31Å; L293-W296 PolarHBondContact O-N 3.38Å; L293-W296 VanDerWaalsContact O-N 3.15Å; L293-L297 WeakPolarHBondContact O-CB 3.22Å; L293-L297 PolarHBondContact O-N 2.91Å
294L94.1Very high91.5Very high3 Ų346.7 Ų46.72%0.01622%0.218CC..Hα-helixtrans-63.6-40.4177.9-65.4170.6000111.4L193 F197 F218 L234 L290 R291 W296 L297 D298L193-L294 HydrophobicContact CD1-CD1 4.5Å; F197-L294 HydrophobicContact CE2-CD1 3.89Å; F197-L294 HydrophobicContact CZ-CD1 4.12Å; F218-L294 HydrophobicContact CD2-CD2 4.19Å; F218-L294 HydrophobicContact CE2-CB 4.39Å; F218-L294 HydrophobicContact CE2-CD2 3.88Å; L234-L294 HydrophobicContact CD1-CD2 4.39Å; L290-L294 HydrophobicContact CD1-CD1 4.08Å; L290-L294 HydrophobicContact CD1-CG 4.06Å; L290-L294 HydrophobicContact CG-CD1 4.17Å; L290-L294 WeakPolarHBondContact O-CG 3.11Å; L290-L294 PolarHBondContact O-N 2.99Å; R291-L294 PolarHBondContact O-N 3.05Å; L294-W296 VanDerWaalsContact C-N 3.32Å; L294-W296 PolarHBondContact O-N 3.36Å; L294-L297 PolarHBondContact O-N 2.91Å; L294-D298 WeakPolarHBondContact O-CB 3.4Å; L294-D298 PolarHBondContact O-N 3.32Å
295L91.5Very high91.8Very high72 Ų7245 Ų4538%0.37721%0.209SC..Hα-helixtrans-68.9-25.8173.9-72.2170.8000113.7R291 L293 R299R291-L295 HydrophobicContact CG-CD1 4.22Å; R291-L295 WeakPolarHBondContact O-CB 3.43Å; R291-L295 WeakPolarHBondContact O-CG 3.18Å; R291-L295 PolarHBondContact O-N 2.96Å; L293-L295 VanDerWaalsContact C-N 3.34Å; L293-L295 PolarHBondContact O-N 2.84Å; L295-R299 VanDerWaalsContact O-CD 3.23Å; L295-R299 WeakPolarHBondContact O-CD 3.23Å; L295-R299 WeakPolarHBondContact O-CG 3.49Å
296W94.4Very high92.1Very high46 Ų4643.8 Ų43.817%0.17421%0.21CC..Hα-helixtrans-74.4-48.5170.1166.276.8000110.3A268 I269 W272 P292 L293 L294 D298 R299 N300 L304A268-W296 HydrophobicContact CB-CH2 4.17Å; I269-W296 HydrophobicContact CG1-CZ3 4.11Å; W272-W296 HydrophobicContact CB-CE3 4.19Å; W272-W296 HydrophobicContact CB-CH2 4.22Å; W272-W296 HydrophobicContact CB-CZ3 4.01Å; W272-W296 AromaticContact CD1-CD1 3.8Å; W272-W296 AromaticContact CD1-CD2 3.2Å; W272-W296 AromaticContact CD1-CE2 3.46Å; W272-W296 VanDerWaalsContact CD1-CE2 3.46Å; W272-W296 AromaticContact CD1-CE3 3.61Å; W272-W296 AromaticContact CD1-CG 3.47Å; W272-W296 VanDerWaalsContact CD1-CG 3.47Å; W272-W296 AromaticContact CD1-NE1 3.81Å; W272-W296 HydrophobicContact CD2-CE3 4.44Å; W272-W296 AromaticContact CG-CD2 3.93Å; W272-W296 HydrophobicContact CG-CD2 3.93Å; W272-W296 AromaticContact CG-CE3 3.85Å; W272-W296 HydrophobicContact CG-CE3 3.85Å; W272-W296 HydrophobicContact CG-CG 4.43Å; W272-W296 HydrophobicContact CG-CZ3 4.2Å; W272-W296 HydrophobicContact CZ2-CB 4.27Å; W272-W296 AromaticContact NE1-CD1 3.59Å; W272-W296 AromaticContact NE1-CD2 3.46Å; W272-W296 AromaticContact NE1-CG 3.17Å; P292-W296 VanDerWaalsContact O-CB 3.28Å; P292-W296 WeakPolarHBondContact O-CB 3.36Å; P292-W296 PolarHBondContact O-N 2.84Å; L293-W296 HydrophobicContact CD1-CE3 3.98Å; L293-W296 HydrophobicContact CD1-CZ3 4.31Å; L293-W296 PolarHBondContact O-N 3.38Å; L293-W296 VanDerWaalsContact O-N 3.15Å; L294-W296 VanDerWaalsContact C-N 3.32Å; L294-W296 PolarHBondContact O-N 3.36Å; W296-D298 PolarHBondContact O-N 3.18Å; W296-R299 PolarHBondContact O-N 2.87Å; W296-N300 VanDerWaalsContact CD1-ND2 3.25Å; W296-N300 HydrophobicContact CZ2-CB 4.33Å; W296-N300 PolarHBondContact NE1-ND2 3.04Å; W296-N300 PolarHBondContact NE1-OD1 2.92Å; W296-N300 WeakPolarHBondContact O-CB 3.46Å; W296-N300 PolarHBondContact O-N 3.42Å; W296-N300 PolarHBondContact O-ND2 3.18Å; W296-L304 HydrophobicContact CH2-CD1 3.87Å; W296-L304 HydrophobicContact CZ2-CD1 4.17Å
297L93.9Very high92.3Very high2 Ų246.1 Ų46.11%0.0122%0.221CC..Hα-helixtrans-57.2-52.2-178.4-177.660.5000110.8F218 L234 I269 L293 L294 R299 N300 L301 L304F218-L297 HydrophobicContact CD1-CD2 4.13Å; F218-L297 HydrophobicContact CD1-CG 4.47Å; F218-L297 HydrophobicContact CE1-CB 4.42Å; F218-L297 HydrophobicContact CE1-CD2 3.88Å; F218-L297 HydrophobicContact CE1-CG 3.82Å; F218-L297 HydrophobicContact CZ-CB 4.21Å; F218-L297 HydrophobicContact CZ-CD2 4.08Å; F218-L297 HydrophobicContact CZ-CG 4.08Å; L234-L297 HydrophobicContact CD1-CD2 3.74Å; L234-L297 HydrophobicContact CD2-CD2 4.3Å; I269-L297 HydrophobicContact CD1-CD1 4.03Å; I269-L297 HydrophobicContact CD1-CD2 4.26Å; I269-L297 HydrophobicContact CG1-CD1 4.03Å; L293-L297 WeakPolarHBondContact O-CB 3.22Å; L293-L297 PolarHBondContact O-N 2.91Å; L294-L297 PolarHBondContact O-N 2.91Å; L297-R299 VanDerWaalsContact C-N 3.34Å; L297-R299 PolarHBondContact O-N 2.89Å; L297-N300 CarbonylContact O-C 3.57Å; L297-N300 PolarHBondContact O-N 3.26Å; L297-N300 VanDerWaalsContact O-N 3.09Å; L297-L301 HydrophobicContact CD1-CD1 3.65Å; L297-L301 HydrophobicContact CG-CD1 4.09Å; L297-L301 WeakPolarHBondContact O-CA 3.41Å; L297-L301 WeakPolarHBondContact O-CB 3.42Å; L297-L301 PolarHBondContact O-N 3.24Å; L297-L304 HydrophobicContact CD1-CD1 4.17Å
298D92.7Very high92.5Very high30 Ų3042.8 Ų42.816%0.1621%0.205CC..Hα-helixtrans-46.3-54.3174.4175.661.4000112.5F218 T221 L294 W296 N300F218-D298 HydrophobicContact CZ-CB 3.99Å; T221-D298 WeakPolarHBondContact CB-OD1 3.47Å; T221-D298 PolarHBondContact N-OD1 3.29Å; T221-D298 VanDerWaalsContact OG1-CG 3.32Å; T221-D298 PolarHBondContact OG1-OD1 3.05Å; T221-D298 PolarHBondContact OG1-OD2 2.95Å; L294-D298 WeakPolarHBondContact O-CB 3.4Å; L294-D298 PolarHBondContact O-N 3.32Å; W296-D298 PolarHBondContact O-N 3.18Å; D298-N300 VanDerWaalsContact C-N 3.31Å; D298-N300 PolarHBondContact O-N 3.45Å
299R88.8Confident92.5Very high185 Ų18543.2 Ų43.270%0.69821%0.207SC*.Hα-helixtrans-73-16-177.5-66.5174.5-175.9179.6-0.7115.3L295 W296 L297L295-R299 VanDerWaalsContact O-CD 3.23Å; L295-R299 WeakPolarHBondContact O-CD 3.23Å; L295-R299 WeakPolarHBondContact O-CG 3.49Å; W296-R299 PolarHBondContact O-N 2.87Å; L297-R299 VanDerWaalsContact C-N 3.34Å; L297-R299 PolarHBondContact O-N 2.89Å
300N91.5Very high92.4Very high43 Ų4349.3 Ų49.323%0.2323%0.23CC..Hα-helixtrans-113.5-5.1-175.4-69.7-122.8000111.3W296 L297 D298 G302 E303 L304W296-N300 VanDerWaalsContact CD1-ND2 3.25Å; W296-N300 HydrophobicContact CZ2-CB 4.33Å; W296-N300 PolarHBondContact NE1-ND2 3.04Å; W296-N300 PolarHBondContact NE1-OD1 2.92Å; W296-N300 WeakPolarHBondContact O-CB 3.46Å; W296-N300 PolarHBondContact O-N 3.42Å; W296-N300 PolarHBondContact O-ND2 3.18Å; L297-N300 CarbonylContact O-C 3.57Å; L297-N300 PolarHBondContact O-N 3.26Å; L297-N300 VanDerWaalsContact O-N 3.09Å; D298-N300 VanDerWaalsContact C-N 3.31Å; D298-N300 PolarHBondContact O-N 3.45Å; N300-G302 VanDerWaalsContact C-N 3.32Å; N300-G302 PolarHBondContact O-N 3.33Å; N300-E303 PolarHBondContact O-N 3.03Å; N300-L304 HydrophobicContact CB-CD1 4.22Å; N300-L304 HydrophobicContact CB-CG 4.46Å; N300-L304 VanDerWaalsContact O-CG 3.31Å; N300-L304 WeakPolarHBondContact O-CG 3.44Å; N300-L304 PolarHBondContact O-N 2.87Å
301L92.7Very high92.2Very high3 Ų353.6 Ų53.62%0.01625%0.249CC..Hα-helixtrans-61.2-40.6-170.7-158.169.4000111.9F218 W225 I232 L265 L297 L304 F305F218-L301 HydrophobicContact CD1-CD2 4.49Å; F218-L301 HydrophobicContact CE1-CD2 4.41Å; W225-L301 HydrophobicContact CH2-CB 4.1Å; W225-L301 HydrophobicContact CH2-CD2 3.64Å; W225-L301 HydrophobicContact CH2-CG 3.71Å; W225-L301 HydrophobicContact CZ2-CD2 4.28Å; W225-L301 HydrophobicContact CZ3-CB 3.96Å; W225-L301 HydrophobicContact CZ3-CD2 4.05Å; W225-L301 HydrophobicContact CZ3-CG 4.1Å; I232-L301 HydrophobicContact CD1-CD1 3.85Å; L265-L301 HydrophobicContact CD2-CD1 4.13Å; L297-L301 HydrophobicContact CD1-CD1 3.65Å; L297-L301 HydrophobicContact CG-CD1 4.09Å; L297-L301 WeakPolarHBondContact O-CA 3.41Å; L297-L301 WeakPolarHBondContact O-CB 3.42Å; L297-L301 PolarHBondContact O-N 3.24Å; L301-L304 PolarHBondContact O-N 3.26Å; L301-F305 HydrophobicContact CD1-CD2 4.26Å; L301-F305 HydrophobicContact CD1-CE2 4.05Å; L301-F305 HydrophobicContact CD2-CE2 4.36Å; L301-F305 HydrophobicContact CG-CD2 3.96Å; L301-F305 HydrophobicContact CG-CE2 3.94Å; L301-F305 WeakPolarHBondContact O-CB 3.38Å; L301-F305 WeakPolarHBondContact O-CD2 3.3Å; L301-F305 PolarHBondContact O-N 2.94Å
302G91.5Very high92.1Very high23 Ų2351.1 Ų51.124%0.23724%0.24CC..Hα-helixtrans-64.3-40.5177.700000113.2N300 T306N300-G302 VanDerWaalsContact C-N 3.32Å; N300-G302 PolarHBondContact O-N 3.33Å; G302-T306 WeakPolarHBondContact O-CB 3.39Å; G302-T306 PolarHBondContact O-N 2.73Å; G302-T306 PolarHBondContact O-OG1 3.03Å
303E91.5Very high92Very high127 Ų12754.5 Ų54.559%0.59325%0.25SC*.Hα-helixtrans-67.4-43.5174.6-171.8178.9165.800110.9N300 F305 T306 E307N300-E303 PolarHBondContact O-N 3.03Å; E303-F305 PolarHBondContact O-N 3.28Å; E303-T306 WeakPolarHBondContact O-CB 3.37Å; E303-T306 PolarHBondContact O-N 3.03Å; E303-E307 WeakPolarHBondContact O-CG 3.43Å; E303-E307 PolarHBondContact O-N 3.18Å
304L92.9Very high91.5Very high18 Ų1856.1 Ų56.19%0.09426%0.264CS..Hα-helixtrans-64.5-39.2177.9-67.4171.2000112.6L265 A268 W296 L297 N300 L301 G308L265-L304 HydrophobicContact CD2-CB 3.73Å; L265-L304 HydrophobicContact CD2-CD1 4.21Å; A268-L304 HydrophobicContact CB-CD1 4.33Å; A268-L304 HydrophobicContact CB-CD2 3.52Å; W296-L304 HydrophobicContact CH2-CD1 3.87Å; W296-L304 HydrophobicContact CZ2-CD1 4.17Å; L297-L304 HydrophobicContact CD1-CD1 4.17Å; N300-L304 HydrophobicContact CB-CD1 4.22Å; N300-L304 HydrophobicContact CB-CG 4.46Å; N300-L304 VanDerWaalsContact O-CG 3.31Å; N300-L304 WeakPolarHBondContact O-CG 3.44Å; N300-L304 PolarHBondContact O-N 2.87Å; L301-L304 PolarHBondContact O-N 3.26Å; L304-G308 PolarHBondContact O-N 3.4Å
305F94.2Very high91Very high2 Ų260 Ų601%0.00928%0.28CS..Hα-helixtrans-64.3-45.6170.4-92.9-116.8000111.1W225 Y227 V229 I232 L257 L261 L265 L301 E303 E307 G308 L309W225-F305 HydrophobicContact CH2-CB 4.48Å; W225-F305 HydrophobicContact CH2-CD1 4.31Å; W225-F305 AromaticContact CH2-CD2 3.97Å; W225-F305 HydrophobicContact CH2-CD2 3.97Å; W225-F305 HydrophobicContact CH2-CE2 4.26Å; W225-F305 AromaticContact CH2-CG 4Å; W225-F305 HydrophobicContact CH2-CG 4Å; W225-F305 HydrophobicContact CZ2-CD1 4.18Å; W225-F305 HydrophobicContact CZ2-CD2 4.48Å; W225-F305 HydrophobicContact CZ2-CE1 4.19Å; W225-F305 HydrophobicContact CZ2-CE2 4.48Å; W225-F305 HydrophobicContact CZ2-CG 4.34Å; W225-F305 HydrophobicContact CZ2-CZ 4.33Å; Y227-F305 HydrophobicContact CD2-CB 3.88Å; Y227-F305 AromaticContact CD2-CD1 3.91Å; Y227-F305 HydrophobicContact CD2-CD1 3.91Å; Y227-F305 HydrophobicContact CD2-CG 4.16Å; Y227-F305 HydrophobicContact CE2-CB 3.45Å; Y227-F305 VanDerWaalsContact CE2-CB 3.45Å; Y227-F305 HydrophobicContact CE2-CD1 4.32Å; Y227-F305 HydrophobicContact CE2-CG 4.24Å; Y227-F305 HydrophobicContact CG-CD1 4Å; V229-F305 HydrophobicContact CB-CE1 4.11Å; V229-F305 HydrophobicContact CG1-CE1 4.42Å; V229-F305 HydrophobicContact CG1-CZ 4.4Å; I232-F305 HydrophobicContact CG2-CE2 4.11Å; I232-F305 HydrophobicContact CG2-CZ 3.7Å; L257-F305 HydrophobicContact CD2-CE1 4.19Å; L257-F305 HydrophobicContact CD2-CZ 4.09Å; L261-F305 HydrophobicContact CD1-CD2 4.31Å; L261-F305 HydrophobicContact CD1-CG 4.25Å; L261-F305 HydrophobicContact CD2-CD1 3.96Å; L261-F305 HydrophobicContact CD2-CE1 3.87Å; L261-F305 HydrophobicContact CD2-CG 4.44Å; L261-F305 HydrophobicContact CD2-CZ 4.28Å; L265-F305 HydrophobicContact CD1-CD2 4.43Å; L265-F305 HydrophobicContact CD1-CE2 3.9Å; L265-F305 HydrophobicContact CD2-CD2 4.29Å; L265-F305 HydrophobicContact CD2-CE2 4.3Å; L301-F305 HydrophobicContact CD1-CD2 4.26Å; L301-F305 HydrophobicContact CD1-CE2 4.05Å; L301-F305 HydrophobicContact CD2-CE2 4.36Å; L301-F305 HydrophobicContact CG-CD2 3.96Å; L301-F305 HydrophobicContact CG-CE2 3.94Å; L301-F305 WeakPolarHBondContact O-CB 3.38Å; L301-F305 WeakPolarHBondContact O-CD2 3.3Å; L301-F305 PolarHBondContact O-N 2.94Å; E303-F305 PolarHBondContact O-N 3.28Å; F305-E307 PolarHBondContact O-N 3.06Å; F305-G308 PolarHBondContact O-N 3.23Å; F305-L309 HydrophobicContact CD1-CD1 4.4Å; F305-L309 VanDerWaalsContact O-CB 3.28Å; F305-L309 WeakPolarHBondContact O-CB 3.42Å; F305-L309 WeakPolarHBondContact O-CG 3.18Å; F305-L309 PolarHBondContact O-N 2.74Å
306T92.7Very high90.6Very high55 Ų5561 Ų6134%0.33729%0.285SS..Hα-helixtrans-57-48.9176.9-56.90000111.7Y227 G302 E303 R310Y227-T306 WeakPolarHBondContact OH-CA 3.38Å; Y227-T306 PolarHBondContact OH-N 2.94Å; Y227-T306 PolarHBondContact OH-OG1 3.22Å; G302-T306 WeakPolarHBondContact O-CB 3.39Å; G302-T306 PolarHBondContact O-N 2.73Å; G302-T306 PolarHBondContact O-OG1 3.03Å; E303-T306 WeakPolarHBondContact O-CB 3.37Å; E303-T306 PolarHBondContact O-N 3.03Å; T306-R310 VanDerWaalsContact O-CB 3.32Å; T306-R310 WeakPolarHBondContact O-CB 3.28Å; T306-R310 PolarHBondContact O-N 3.21Å
307E90.5Very high89.9Confident59 Ų5964.7 Ų64.728%0.27631%0.305SS..Hα-helixtrans-70-35.2179.8-68.8-59.1132.200112.5H264 E303 F305 R310 K311H264-E307 WeakPolarHBondContact NE2-CB 3.24Å; E303-E307 WeakPolarHBondContact O-CG 3.43Å; E303-E307 PolarHBondContact O-N 3.18Å; F305-E307 PolarHBondContact O-N 3.06Å; E307-R310 IonicContact OE1-CZ 3.99Å; E307-R310 IonicContact OE1-NH1 2.83Å; E307-R310 PolarHBondContact OE1-NH1 3.15Å; E307-R310 IonicContact OE1-NH2 3.88Å; E307-R310 PolarHBondContact OE1-NH2 3.21Å; E307-R310 IonicContact OE2-CZ 2.91Å; E307-R310 IonicContact OE2-NH1 3.14Å; E307-R310 PolarHBondContact OE2-NH1 2.79Å; E307-K311 WeakPolarHBondContact O-CD 3.46Å; E307-K311 VanDerWaalsContact O-CG 3.3Å; E307-K311 WeakPolarHBondContact O-CG 3.47Å; E307-K311 PolarHBondContact O-N 2.92Å; E307-K311 VanDerWaalsContact O-N 3.13Å
308G91.8Very high88.7Confident0 Ų071.2 Ų71.20%034%0.34CS..Hα-helixtrans-72.2-45.3179.500000112.3H264 L304 F305 R310 K311 Y312H264-G308 PolarHBondContact CD2-N 3.44Å; L304-G308 PolarHBondContact O-N 3.4Å; F305-G308 PolarHBondContact O-N 3.23Å; G308-R310 VanDerWaalsContact C-N 3.34Å; G308-K311 WeakPolarHBondContact O-CB 3.44Å; G308-K311 PolarHBondContact O-N 3.17Å; G308-Y312 PolarHBondContact O-N 2.86Å
309L92.7Very high86.9Confident54 Ų5473.2 Ų73.228%0.28335%0.347SS..Hα-helixtrans-68.3-31.8174.8-67.8170.5000111.8Y227 P258 L261 F305 Y312 K313Y227-L309 HydrophobicContact CD1-CD1 3.77Å; Y227-L309 HydrophobicContact CE1-CD1 3.45Å; Y227-L309 VanDerWaalsContact CE1-CD1 3.45Å; P258-L309 HydrophobicContact CG-CD2 4.5Å; L261-L309 HydrophobicContact CD2-CD2 3.98Å; L261-L309 HydrophobicContact CD2-CG 4.16Å; F305-L309 HydrophobicContact CD1-CD1 4.4Å; F305-L309 VanDerWaalsContact O-CB 3.28Å; F305-L309 WeakPolarHBondContact O-CB 3.42Å; F305-L309 WeakPolarHBondContact O-CG 3.18Å; F305-L309 PolarHBondContact O-N 2.74Å; L309-Y312 PolarHBondContact O-N 3.4Å; L309-K313 WeakPolarHBondContact O-CB 3.2Å; L309-K313 PolarHBondContact O-N 3.23Å
310R91.4Very high84.8Confident127 Ų12773.6 Ų73.648%0.47935%0.354SS..Hα-helixtrans-65.4-39.5171.2-160.7-171.5-51.2125.88.7112.1T306 E307 G308 K313 A314T306-R310 VanDerWaalsContact O-CB 3.32Å; T306-R310 WeakPolarHBondContact O-CB 3.28Å; T306-R310 PolarHBondContact O-N 3.21Å; E307-R310 IonicContact OE1-CZ 3.99Å; E307-R310 IonicContact OE1-NH1 2.83Å; E307-R310 PolarHBondContact OE1-NH1 3.15Å; E307-R310 IonicContact OE1-NH2 3.88Å; E307-R310 PolarHBondContact OE1-NH2 3.21Å; E307-R310 IonicContact OE2-CZ 2.91Å; E307-R310 IonicContact OE2-NH1 3.14Å; E307-R310 PolarHBondContact OE2-NH1 2.79Å; G308-R310 VanDerWaalsContact C-N 3.34Å; R310-K313 PolarHBondContact O-N 2.94Å; R310-A314 WeakPolarHBondContact O-CB 3.34Å; R310-A314 PolarHBondContact O-N 3.17Å
311K89Confident82.1Confident91 Ų9179.3 Ų79.340%0.39638%0.384SS..Hα-helixtrans-65.5-41.2173.1-70.7161-172.21640111.8I260 H264 E307 G308 A314 F315I260-K311 HydrophobicContact CG2-CB 3.77Å; H264-K311 PolarHBondContact CD2-NZ 3.42Å; H264-K311 VanDerWaalsContact CD2-NZ 3.32Å; H264-K311 PolarHBondContact CE1-NZ 2.61Å; H264-K311 VanDerWaalsContact CG-NZ 3.33Å; H264-K311 PolarHBondContact ND1-NZ 2.78Å; H264-K311 VanDerWaalsContact ND1-NZ 3.18Å; H264-K311 PolarHBondContact NE2-NZ 3.08Å; E307-K311 WeakPolarHBondContact O-CD 3.46Å; E307-K311 VanDerWaalsContact O-CG 3.3Å; E307-K311 WeakPolarHBondContact O-CG 3.47Å; E307-K311 PolarHBondContact O-N 2.92Å; E307-K311 VanDerWaalsContact O-N 3.13Å; G308-K311 WeakPolarHBondContact O-CB 3.44Å; G308-K311 PolarHBondContact O-N 3.17Å; K311-A314 PolarHBondContact O-N 2.91Å; K311-F315 VanDerWaalsContact O-CB 3.3Å; K311-F315 WeakPolarHBondContact O-CB 3.28Å; K311-F315 PolarHBondContact O-N 3.47Å
312Y91.2Very high79.4Confident80 Ų8084.8 Ų84.831%0.31441%0.413SS..Hα-helixtrans-63.4-44.9175.1178.8-120.5000111.8P258 I260 G308 L309 F315 L316P258-Y312 HydrophobicContact CB-CD1 3.91Å; P258-Y312 HydrophobicContact CB-CD2 3.64Å; P258-Y312 HydrophobicContact CB-CE1 3.98Å; P258-Y312 HydrophobicContact CB-CE2 3.74Å; P258-Y312 HydrophobicContact CB-CG 3.73Å; P258-Y312 HydrophobicContact CG-CD1 3.68Å; P258-Y312 HydrophobicContact CG-CD2 4.32Å; P258-Y312 HydrophobicContact CG-CE1 3.59Å; P258-Y312 HydrophobicContact CG-CE2 4.26Å; P258-Y312 HydrophobicContact CG-CG 4.05Å; I260-Y312 HydrophobicContact CD1-CD2 4.4Å; G308-Y312 PolarHBondContact O-N 2.86Å; L309-Y312 PolarHBondContact O-N 3.4Å; Y312-F315 HydrophobicContact CD2-CD1 4.45Å; Y312-F315 WeakPolarHBondContact O-CB 3.44Å; Y312-F315 PolarHBondContact O-N 3.27Å; Y312-F315 VanDerWaalsContact O-N 3.17Å; Y312-L316 HydrophobicContact CD1-CD1 4.28Å; Y312-L316 HydrophobicContact CE1-CD1 3.78Å; Y312-L316 HydrophobicContact CE1-CG 4.49Å; Y312-L316 HydrophobicContact CE2-CD1 4.29Å; Y312-L316 HydrophobicContact CE2-CD2 4.16Å; Y312-L316 HydrophobicContact CE2-CG 4.16Å; Y312-L316 WeakPolarHBondContact O-CG 3.36Å; Y312-L316 PolarHBondContact O-N 3.42Å
313K89.1Confident76.9Confident122 Ų12287.3 Ų87.353%0.5343%0.427SS..Hα-helixtrans-60.1-47.3174.4-170.4173-168.8-76.60111.8L309 R310 F315 L316 E317L309-K313 WeakPolarHBondContact O-CB 3.2Å; L309-K313 PolarHBondContact O-N 3.23Å; R310-K313 PolarHBondContact O-N 2.94Å; K313-F315 VanDerWaalsContact C-N 3.28Å; K313-F315 PolarHBondContact O-N 3.23Å; K313-L316 PolarHBondContact O-N 3.34Å; K313-L316 VanDerWaalsContact O-N 3.16Å; K313-E317 HydrophobicContact CG-CG 4.45Å; K313-E317 IonicContact NZ-OE1 3.41Å; K313-E317 PolarHBondContact NZ-OE1 3.16Å; K313-E317 WeakPolarHBondContact O-CB 3.48Å; K313-E317 VanDerWaalsContact O-CG 3.3Å; K313-E317 WeakPolarHBondContact O-CG 3.26Å; K313-E317 PolarHBondContact O-N 2.66Å
314A83.7Confident74.6Confident37 Ų3787.3 Ų87.331%0.30643%0.431SS..Hα-helixtrans-62.2-34.9175.400000112.4R310 K311 N318R310-A314 WeakPolarHBondContact O-CB 3.34Å; R310-A314 PolarHBondContact O-N 3.17Å; K311-A314 PolarHBondContact O-N 2.91Å; A314-N318 WeakPolarHBondContact O-CB 3.3Å; A314-N318 PolarHBondContact O-N 2.76Å; A314-N318 PolarHBondContact O-ND2 3.3Å
315F84.6Confident72.3Confident83 Ų8390.2 Ų90.236%0.36445%0.446SS..Hα-helixtrans-67.2-38.6174.2171-91.8000112.3I260 K311 Y312 K313 K319I260-F315 HydrophobicContact CD1-CB 3.56Å; I260-F315 HydrophobicContact CD1-CD1 3.45Å; I260-F315 VanDerWaalsContact CD1-CD1 3.45Å; I260-F315 HydrophobicContact CD1-CD2 3.35Å; I260-F315 HydrophobicContact CD1-CE1 3.79Å; I260-F315 HydrophobicContact CD1-CE2 3.69Å; I260-F315 HydrophobicContact CD1-CG 3.19Å; I260-F315 HydrophobicContact CD1-CZ 3.89Å; K311-F315 VanDerWaalsContact O-CB 3.3Å; K311-F315 WeakPolarHBondContact O-CB 3.28Å; K311-F315 PolarHBondContact O-N 3.47Å; Y312-F315 HydrophobicContact CD2-CD1 4.45Å; Y312-F315 WeakPolarHBondContact O-CB 3.44Å; Y312-F315 PolarHBondContact O-N 3.27Å; Y312-F315 VanDerWaalsContact O-N 3.17Å; K313-F315 VanDerWaalsContact C-N 3.28Å; K313-F315 PolarHBondContact O-N 3.23Å; F315-K319 HydrophobicContact CD1-CD 3.91Å; F315-K319 HydrophobicContact CD2-CD 3.87Å; F315-K319 HydrophobicContact CE1-CD 3.6Å; F315-K319 HydrophobicContact CE2-CD 3.59Å; F315-K319 HydrophobicContact CG-CD 4.05Å; F315-K319 HydrophobicContact CZ-CD 3.45Å; F315-K319 VanDerWaalsContact CZ-CD 3.45Å; F315-K319 VanDerWaalsContact CZ-CE 3.45Å; F315-K319 VanDerWaalsContact O-CB 3.22Å; F315-K319 WeakPolarHBondContact O-CB 3.49Å; F315-K319 VanDerWaalsContact O-CG 3.31Å; F315-K319 WeakPolarHBondContact O-CG 3.5Å; F315-K319 PolarHBondContact O-N 3.28Å
316L82.5Confident69.6Low93 Ų9393.5 Ų93.549%0.48747%0.469SS..Hα-helixtrans-66.5-46.3172.1-66.1175.4000111.6Y312 K313 N318 K319Y312-L316 HydrophobicContact CD1-CD1 4.28Å; Y312-L316 HydrophobicContact CE1-CD1 3.78Å; Y312-L316 HydrophobicContact CE1-CG 4.49Å; Y312-L316 HydrophobicContact CE2-CD1 4.29Å; Y312-L316 HydrophobicContact CE2-CD2 4.16Å; Y312-L316 HydrophobicContact CE2-CG 4.16Å; Y312-L316 WeakPolarHBondContact O-CG 3.36Å; Y312-L316 PolarHBondContact O-N 3.42Å; K313-L316 PolarHBondContact O-N 3.34Å; K313-L316 VanDerWaalsContact O-N 3.16Å; L316-N318 VanDerWaalsContact C-N 3.26Å; L316-N318 PolarHBondContact O-N 2.81Å; L316-K319 PolarHBondContact O-N 3.21Å
317E79Confident67.1Low124 Ų12494.9 Ų94.958%0.57948%0.479SS*.Hα-helixtrans-60.6-33.5179.6-73169.2156.600112.9K313K313-E317 HydrophobicContact CG-CG 4.45Å; K313-E317 IonicContact NZ-OE1 3.41Å; K313-E317 PolarHBondContact NZ-OE1 3.16Å; K313-E317 WeakPolarHBondContact O-CB 3.48Å; K313-E317 VanDerWaalsContact O-CG 3.3Å; K313-E317 WeakPolarHBondContact O-CG 3.26Å; K313-E317 PolarHBondContact O-N 2.66Å
318N69.8Low64.6Low140 Ų14099 Ų9975%0.74950%0.502SS*.THydrogen-bonded Turntrans-90.12.5176.3-70.2-77.2000113.8A314 L316A314-N318 WeakPolarHBondContact O-CB 3.3Å; A314-N318 PolarHBondContact O-N 2.76Å; A314-N318 PolarHBondContact O-ND2 3.3Å; L316-N318 VanDerWaalsContact C-N 3.26Å; L316-N318 PolarHBondContact O-N 2.81Å
319K53.5Low61.9Low71 Ų71104.9 Ų104.931%0.30953%0.533SS..  trans-113.765.2-176.1-86.2-179.4154-91.20113.9F315 L316 L321F315-K319 HydrophobicContact CD1-CD 3.91Å; F315-K319 HydrophobicContact CD2-CD 3.87Å; F315-K319 HydrophobicContact CE1-CD 3.6Å; F315-K319 HydrophobicContact CE2-CD 3.59Å; F315-K319 HydrophobicContact CG-CD 4.05Å; F315-K319 HydrophobicContact CZ-CD 3.45Å; F315-K319 VanDerWaalsContact CZ-CD 3.45Å; F315-K319 VanDerWaalsContact CZ-CE 3.45Å; F315-K319 VanDerWaalsContact O-CB 3.22Å; F315-K319 WeakPolarHBondContact O-CB 3.49Å; F315-K319 VanDerWaalsContact O-CG 3.31Å; F315-K319 WeakPolarHBondContact O-CG 3.5Å; F315-K319 PolarHBondContact O-N 3.28Å; L316-K319 PolarHBondContact O-N 3.21Å; K319-L321 PolarHBondContact O-N 2.67Å
320K45.7Very low59.1Low193 Ų193107.3 Ų107.384%0.83955%0.551SS**SBendtrans-76.775.3156.8-161.7-178.8-176.2-172.30110.1
321L34.4Very low56.5Low164 Ų164109.4 Ų109.486%0.85956%0.563SS**  trans60.8117.6174.3-150.877.4000117K319K319-L321 PolarHBondContact O-N 2.67Å
322D36Very low54Low117 Ų117111.7 Ų111.763%0.62658%0.58SS**  trans-149.5119.2160.6-162.23.8000107.4D324D322-D324 PolarHBondContact O-N 3.42Å
323S39.3Very low51Low76 Ų76115 Ų11553%0.53160%0.603SS.*G310 helixtrans-77.6-20.2-156.940.20000115.3L325 S326S323-L325 VanDerWaalsContact C-N 3.27Å; S323-L325 PolarHBondContact O-N 2.94Å; S323-L325 VanDerWaalsContact O-N 3.15Å; S323-S326 PolarHBondContact O-N 3.03Å; S323-S326 PolarHBondContact O-OG 2.61Å
324D43Very low48.3Very low128 Ų128112.6 Ų112.668%0.68461%0.605SS**G310 helixtrans-86.43.8-153.1-68.915.7000114.3D322 P327D322-D324 PolarHBondContact O-N 3.42Å; D324-P327 WeakPolarHBondContact O-CD 3.15Å
325L44.8Very low45.8Very low78 Ų78117.2 Ų117.241%0.40863%0.625SS.*G310 helixtrans-92-1.5173.6-77.3159.7000113.8S323 P327 L328S323-L325 VanDerWaalsContact C-N 3.27Å; S323-L325 PolarHBondContact O-N 2.94Å; S323-L325 VanDerWaalsContact O-N 3.15Å; L325-P327 VanDerWaalsContact C-N 3.3Å; L325-L328 HydrophobicContact CD2-CD1 3.89Å; L325-L328 PolarHBondContact O-N 3.07Å
326S37.3Very low43.3Very low71 Ų71118.8 Ų118.850%0.49764%0.641SS.*G310 helixtrans-50.4-36.6174-570000114.9S323 L328 L329 T330S323-S326 PolarHBondContact O-N 3.03Å; S323-S326 PolarHBondContact O-OG 2.61Å; S326-L328 VanDerWaalsContact C-N 3.27Å; S326-L328 PolarHBondContact O-N 3.34Å; S326-L329 PolarHBondContact O-N 3.24Å; S326-T330 PolarHBondContact O-OG1 2.9Å
327P39.9Very low40.9Very low85 Ų85119.6 Ų119.655%0.55265%0.645SS**G310 helixtrans-69.5-17.2177.3-21.134.9000115.2D324 L325D324-P327 WeakPolarHBondContact O-CD 3.15Å; L325-P327 VanDerWaalsContact C-N 3.3Å
328L37.7Very low38.7Very low144 Ų144118.5 Ų118.575%0.75465%0.651SS**G310 helixtrans-94.7-1.5176.9-62-174.9000113.2L325 S326L325-L328 HydrophobicContact CD2-CD1 3.89Å; L325-L328 PolarHBondContact O-N 3.07Å; S326-L328 VanDerWaalsContact C-N 3.27Å; S326-L328 PolarHBondContact O-N 3.34Å
329L35.2Very low36.8Very low124 Ų124120.3 Ų120.365%0.64965%0.654SS**SBendtrans-107.2-2-179.2-70.2165.6000113.2S326S326-L329 PolarHBondContact O-N 3.24Å
330T34.8Very low35.7Very low106 Ų106122.3 Ų122.365%0.6568%0.676SS**SBendtrans-128.57.3-165.144.80000114.8S326S326-T330 PolarHBondContact O-OG1 2.9Å
331K35.9Very low35Very low170 Ų170121.6 Ų121.674%0.73968%0.676SS**SBendtrans-119.2141.2173.3-70-173.2175.6-176.60111.3
332N35.9Very low34.8Very low139 Ų139118.8 Ų118.874%0.74367%0.67SS**  trans84.912.8176.3-51.57.8000117.8A334N332-A334 VanDerWaalsContact C-N 3.29Å; N332-A334 PolarHBondContact O-N 3.12Å; N332-A334 VanDerWaalsContact O-N 3.14Å
333N29.1Very low34.5Very low151 Ų151120 Ų12081%0.80768%0.676SS**SBendtrans-83.171162.9-75.91.8000110.7
334A31.9Very low34.3Very low70 Ų70124.4 Ų124.458%0.57969%0.694SS**SBendtrans-155.5-59174.100000113.4N332 V336N332-A334 VanDerWaalsContact C-N 3.29Å; N332-A334 PolarHBondContact O-N 3.12Å; N332-A334 VanDerWaalsContact O-N 3.14Å; A334-V336 PolarHBondContact O-N 3.39Å
335D32.1Very low33.8Very low135 Ų135127.4 Ų127.472%0.72270%0.701SS**THydrogen-bonded Turntrans-96.98.5-149-53-59.5000117
336V31.6Very low33.6Very low116 Ų116131.1 Ų131.170%0.70372%0.721SS**THydrogen-bonded Turntrans-122-3.7-169.3-166.20000114.1A334A334-V336 PolarHBondContact O-N 3.39Å
337I31.1Very low33.4Very low110 Ų110134.2 Ų134.256%0.56473%0.732SS**SBendtrans-97.5-7.6-172.1-63.9177.6000113.1H339I337-H339 PolarHBondContact O-N 2.88Å
338S33.1Very low33.4Very low101 Ų101136 Ų13671%0.70674%0.737SS**SBendtrans-85.85.6-169.660.70000116.8
339H31.4Very low33.3Very low177 Ų177138.9 Ų138.982%0.81974%0.738SS**SBendtrans-130.525.2-163.7-119.266000117.3I337I337-H339 PolarHBondContact O-N 2.88Å
340C29.6Very low33.3Very low114 Ų114139.7 Ų139.777%0.7774%0.743SS**SBendtrans-143.621.9176.557.30000115.6
341Q30.6Very low33.4Very low177 Ų177139.6 Ų139.683%0.82775%0.747SS**  trans-116.182.8175.7-64.3-169.720.100112.5
342S30.4Very low33.6Very low105 Ų105137.2 Ų137.273%0.73475%0.748SS**  trans-159.7161.9158.654.80000111.4
343N30.4Very low33.6Very low142 Ų142135.9 Ų135.976%0.75975%0.75SS**  trans79.768.1179.6-54.2-39.4000117.5
344N35.3Very low34.1Very low170 Ų170132.5 Ų132.591%0.90974%0.738SS**  -136.5121.6123.6-99.2-32.4000108.5
345K31.9Very low34.4Very low190 Ų190138.5 Ų138.583%0.82675%0.747SS**  trans-102.7127.2168.7-70.5179.7179.21780107.4
346D41.1Very low34.8Very low156 Ų156138.7 Ų138.783%0.83475%0.748SS**  trans-159.9163.1142.1-101.4-37.7000109.7
347N33.5Very low35.1Very low136 Ų136139.9 Ų139.973%0.72775%0.751SS**  trans-85.4152.8-165.9-47.5-82.7000110.9
348D38.3Very low35.3Very low123 Ų123138 Ų13866%0.65875%0.751SS**  -167.5145.459.4-107.4-47.9000114.4
349R35.4Very low35.3Very low205 Ų205140.2 Ų140.277%0.77476%0.761SS**  trans32.1112.5139.2-57.9166.1-157.6-143.8-4.2120.2
350N36.8Very low35.3Very low141 Ų141135.4 Ų135.475%0.75476%0.76SS**  175.6119.487.6-96.8-39.3000115.3
351S35.7Very low35.4Very low104 Ų104135.2 Ų135.273%0.72776%0.76SS**  69.1147.3127.9-61.30000122.1
352P40Very low35.3Very low119 Ų119133 Ų13377%0.77376%0.758SS**  -144.1-141.5-127.445.4-24.5000115
353S36.7Very low35.7Very low111 Ų111133.4 Ų133.478%0.77676%0.758SS**  trans85.9139.3-179.977.90000114.8
354S39Very low35.5Very low80 Ų80133.2 Ų133.256%0.55976%0.762SS**  cis-164.4176.3-14.735.30000106.8
355Y39.3Very low35Very low196 Ų196131.9 Ų131.977%0.76975%0.754SS**  cis-163.7146.624.2-1.8-113.8000109
356D40.4Very low34.8Very low139 Ų139129.7 Ų129.774%0.74375%0.751SS**  trans47.6151.2139.3-54.6-21.5000123.1
357N36.4Very low34.2Very low142 Ų142130 Ų13076%0.75975%0.753SS**  cis-176.3164.3-19.9-94.4-30.4000107.8
358A37Very low34.2Very low69 Ų69132 Ų13257%0.5775%0.754SS**  cis-172.3159.4-2300000111
359T31.9Very low33.8Very low148 Ų148134.9 Ų134.991%0.90876%0.764SS**  trans60.8138.5155.352.80000122.3
360G31.6Very low33.5Very low77 Ų77132.2 Ų132.279%0.79476%0.764SS**  trans174.920.117200000122.9
361S31.2Very low33.1Very low110 Ų110132.4 Ų132.477%0.76976%0.764SS**  trans16.2112.5161.4-50.20000124
362T29.8Very low32.6Very low129 Ų129133 Ų13379%0.79176%0.759SS**  27.2160.9124.362.60000123.4
363P37.6Very low32.1Very low115 Ų115135.1 Ų135.175%0.74776%0.763SS**  cis-137.4-172.6-43.441.9-25.1000112.4
364V26Very low31.6Very low138 Ų138139 Ų13984%0.83677%0.766SS**  trans175.1170.8143.2144.70000112.7
365L26Very low31.1Very low142 Ų142139.3 Ų139.374%0.74377%0.768SS**  trans-54.1158.3-165.7-89.675.5000120.2
366L26.6Very low30.5Very low143 Ų143140.3 Ų140.375%0.74978%0.777SS**  trans3.9141.6145.1-79.367.3000119.3
367D29.5Very low29.9Very low164 Ų164138.9 Ų138.988%0.87777%0.769SS**  -142.2177.2112.3-134.7-33.6000112.1
368K33Very low29.4Very low176 Ų176137.8 Ų137.877%0.76577%0.769SS**  trans-104.7171.3-172.2-87.2-176.4176177.50115.1
369E30.3Very low28.9Very low184 Ų184141 Ų14186%0.8678%0.777SS**  trans94.4170158.9-51.6-152.2134.300119
370I28.3Very low28.7Very low150 Ų150138 Ų13877%0.76976%0.763SS**  trans91.180.6168.2-50.7-172.1000118.1
371L28.4Very low28.5Very low144 Ų144145.7 Ų145.775%0.75477%0.769SS**  86.7118.1129.9-59179.5000124
372D25.6Very low28.4Very low116 Ų116145.3 Ų145.362%0.6277%0.767SS**  trans60.8108.3130.7-65.8-23000124.1
373L29.6Very low28.3Very low165 Ų165146.8 Ų146.886%0.86477%0.769SS**  trans-148.161.3140-115.7165.5000111.4S375L373-S375 PolarHBondContact O-N 3.43Å
374K26.5Very low28.1Very low193 Ų193146.9 Ų146.984%0.83977%0.773SS**  trans-89.281.9-179.9-72.9176.9-179.7162.80112.8
375S27.6Very low28.2Very low86 Ų86147.4 Ų147.460%0.60177%0.771SS**  trans-159.361.8175.449.10000116.4L373L373-S375 PolarHBondContact O-N 3.43Å
376F28.1Very low28.3Very low217 Ų217149 Ų14995%0.95278%0.78SS**  trans-159100.6147.6-101.4-65.3000111P378F376-P378 WeakPolarHBondContact O-CD 3.49Å
377N26.2Very low28.4Very low109 Ų109147.2 Ų147.258%0.58378%0.779SS**  trans-102.4114.4177.4179.623.7000111.2N379N377-N379 PolarHBondContact ND2-O 2.99Å; N377-N379 WeakPolarHBondContact OD1-CA 3.45Å; N377-N379 WeakPolarHBondContact OD1-CB 3.32Å; N377-N379 PolarHBondContact OD1-N 2.96Å; N377-N379 PolarHBondContact OD1-O 3.47Å
378P27Very low28.3Very low118 Ų118143.8 Ų143.877%0.76677%0.773SS**  trans-91.51017236.7-34.6000114F376F376-P378 WeakPolarHBondContact O-CD 3.49Å
379N26.6Very low28.1Very low137 Ų137142.8 Ų142.873%0.73378%0.782SS**  trans-114.983.7177.7-71.6-18.8000111.1N377N377-N379 PolarHBondContact ND2-O 2.99Å; N377-N379 WeakPolarHBondContact OD1-CA 3.45Å; N377-N379 WeakPolarHBondContact OD1-CB 3.32Å; N377-N379 PolarHBondContact OD1-N 2.96Å; N377-N379 PolarHBondContact OD1-O 3.47Å
380S26.5Very low28.1Very low86 Ų86142.3 Ų142.360%0.60178%0.779SS**  trans-156.768.6169.764.40000112.6
381Y27.7Very low28.2Very low238 Ų238140.7 Ų140.793%0.93378%0.781SS**  trans-146.374.4155.5-96.9-69.3000108.5
382S30Very low28.4Very low102 Ų102137.5 Ų137.571%0.71378%0.784SS**  trans-72.5153.5161.649.70000110.1
383D28.1Very low28.7Very low159 Ų159141.1 Ų141.185%0.8579%0.794SS**  trans-57.4139.3179.1-58.3-82.5000112.7
384S32.6Very low28.6Very low117 Ų117139 Ų13982%0.81879%0.788SS**  trans-126.497.116133.40000108.1
385N28.2Very low28.6Very low150 Ų150137.1 Ų137.180%0.80279%0.786SS**  trans-61.9136.6166.9-67-65.7000109
386L27.5Very low28.9Very low176 Ų176139.4 Ų139.492%0.92179%0.791SS**  trans-146.6128.6135.1-142.471.2000111.2
387S28.4Very low29Very low104 Ų104137.3 Ų137.373%0.72778%0.784SS**  trans-93.1159-177.5480000112.2
388A28.1Very low29.2Very low93 Ų93136.5 Ų136.577%0.76979%0.787SS**  trans25.9109.215000000118.5
389V29Very low29.6Very low155 Ų155139.1 Ų139.194%0.93979%0.789SS**  trans-87.7123.1149.5177.30000107.4
390E29.2Very low29.8Very low173 Ų173140 Ų14081%0.80879%0.792SS**  trans-128.3157-179.8-170.7171.9-120.300111.3
391S31.2Very low30.1Very low116 Ų116141 Ų14181%0.81180%0.797SS**  trans69.9104169.9-73.80000118.9
392G32.9Very low30.1Very low78 Ų78135.1 Ų135.180%0.80479%0.79SS**  trans-133.346.617300000114.7
393K32.4Very low30.3Very low191 Ų191138.8 Ų138.883%0.8380%0.8SS**  trans43.9118.3160.2-66.9-177178.8177.50121.3
394T26.3Very low30.3Very low122 Ų122138.5 Ų138.575%0.74880%0.798SS**  trans64.6117.113262.30000122.4
395L27.4Very low30.3Very low153 Ų153144.9 Ų144.980%0.80181%0.805SS**  161.8155.8103.6-101.3154.9000114.5
396L32.6Very low30.4Very low134 Ų134140.7 Ų140.770%0.70280%0.797SS**  trans63.4130.7-177.8-77.269.4000115.3
397E31.1Very low30.7Very low173 Ų173143.1 Ų143.181%0.80880%0.796SS**  cis80.9133.344.5-65.9178.814500113.6
398S30.7Very low31.1Very low92 Ų92144.1 Ų144.164%0.64379%0.793SS**  cis-162.5176.5-7.557.10000111.9
399E34.2Very low31.2Very low172 Ų172146.5 Ų146.580%0.80479%0.793SS**  trans65.4124.5161.1-65165.1-139.600119.7
400I31Very low31.5Very low157 Ų157144.4 Ų144.481%0.80579%0.785SS**  cis76.5132.531.8-55.2-179.3000113.3
401P33.6Very low31.6Very low107 Ų107140.7 Ų140.770%0.69578%0.778SS**  cis-139178.8-16.140.8-22.1000117.4
402S27.3Very low31.8Very low114 Ų114142.8 Ų142.880%0.79778%0.778SS**  trans28.2128.8140.9-56.90000123.9
403I34.2Very low32Very low179 Ų179146.8 Ų146.892%0.91878%0.776SS**  trans-127.6139.3145.9-67.1-178.8000109.8
404N28.1Very low32.1Very low152 Ų152141.9 Ų141.981%0.81377%0.766SS**  trans-132.4132.6-173.5-155-6.2000110.2
405R33Very low32.6Very low251 Ų251141.4 Ų141.495%0.94776%0.759SS**  trans-174.3134.9160.9-109.3165.5-171.9-174.92.4111.3
406G30.1Very low33.1Very low63 Ų63142.8 Ų142.865%0.64976%0.758SS**  trans-136.1-175.8174.400000111.7
407Y34.3Very low33.1Very low227 Ų227139.7 Ų139.789%0.8976%0.758SS**  trans-147.196.3176.6-105.7-81.9000113.9
408N35.3Very low33.2Very low125 Ų125139.7 Ų139.767%0.66876%0.762SS**  trans33.5125.5137-60.3-1000123.6
409N32.2Very low33.1Very low142 Ų142140.5 Ų140.576%0.75976%0.763SS**  trans67151.9133.5-49.5-10.6000118.4
410S35.1Very low33Very low112 Ų112142.1 Ų142.178%0.78377%0.768SS**  cis-153.6175.519.2-46.20000109.5
411S31.3Very low32.9Very low94 Ų94141.2 Ų141.266%0.65777%0.765SS**  cis-180-174.9-30.4-78.80000107.5
412I35.1Very low32.8Very low160 Ų160143.3 Ų143.382%0.82177%0.769SS**  trans74.5132.7161.1-62173.6000115.9
413H35.9Very low32.9Very low162 Ų162148.5 Ų148.575%0.7577%0.771SS**  cis-146152.3-4.7-136-63.1000111
414S35.6Very low32.8Very low88 Ų88146.7 Ų146.762%0.61576%0.763SS**  trans-5.4164.9154.771.10000122.5
415D37Very low33.4Very low113 Ų113144.2 Ų144.260%0.60476%0.755SS**  cis-166.3163.918-1460.6000114.4
416K37.5Very low33.6Very low181 Ų181138 Ų13879%0.78775%0.746SS**  trans54.3137.1159-66.5149.1-179.3135.80119.9
417G31.9Very low33.8Very low69 Ų69140.5 Ų140.571%0.71175%0.748SS**  cis121.4113.2-9.600000115.1
418I33.5Very low33.9Very low173 Ų173137.4 Ų137.489%0.88774%0.742SS**  trans-166.4143150.6-100.2154.4000107.9
419V28.4Very low34Very low110 Ų110137 Ų13767%0.66774%0.739SS**  trans-142.9142.1179.9171.10000108.4
420F31.8Very low34.3Very low206 Ų206136.4 Ų136.490%0.90474%0.737SS**  trans-148153151-100.9-72.5000111.6
421N29.6Very low34.2Very low138 Ų138140 Ų14074%0.73874%0.738SS**  trans-114.1-175.2-171.9-87.3-48000111.7
422I31.6Very low34.6Very low151 Ų151141.2 Ų141.277%0.77474%0.744SS**  trans109.5104153.4-59.9160.8000113.1
423R29.4Very low34.5Very low222 Ų222139 Ų13984%0.83874%0.738SS**  58.2140.882.1-86.1-172.4177.8173.4-0113.5
424N31.6Very low34.4Very low141 Ų141137.6 Ų137.675%0.75474%0.736SS**  cis-155.7-149.75.5-137.122.8000111.4
425P42.4Very low34.4Very low100 Ų100137.9 Ų137.965%0.64974%0.738SS**  trans-131.2-167.5-14947.7-28000116.4
426T36.3Very low34.1Very low122 Ų122139.1 Ų139.175%0.74874%0.743SS**  trans-165.5126.4150.834.50000106.7
427T34.1Very low34Very low115 Ų115138.4 Ų138.471%0.70675%0.747SS**  58138.276.866.70000112.8
428E37.3Very low34Very low161 Ų161141.3 Ų141.375%0.75275%0.746SS**  cis-150.4162.231.2-77.1-173.4-110.200110.4
429N36.7Very low34.2Very low116 Ų116141 Ų14162%0.6274%0.741SS**  cis-143.6-128.7-14.6-81.9-23.5000108.2
430D38.7Very low34.4Very low131 Ų131141.5 Ų141.570%0.70174%0.74SS**  cis-161.2-171.3-2.7-140.1-60.2000112.3
431F33Very low34.5Very low187 Ų187137.8 Ų137.882%0.8273%0.728SS**  trans-139.4-167.2-156.6-85.4-85.3000113.9
432P38.3Very low34.6Very low119 Ų119138.4 Ų138.477%0.77373%0.728SS**  cis-134.2-164.41.929-2.4000117.5
433T33.6Very low34.6Very low115 Ų115138.5 Ų138.571%0.70673%0.729SS**  trans-76.7-168.9-178.957.20000114.2
434D33.9Very low34.7Very low132 Ų132131.4 Ų131.471%0.70673%0.725SS**  cis-166.2-172.419.7-125.9-52.6000109.2
435S35.4Very low34.6Very low93 Ų93132.5 Ų132.565%0.6573%0.73SS**  cis-163158.8-2.247.10000114.2
436I31.1Very low34Very low140 Ų140135.7 Ų135.772%0.71874%0.74SS**  trans16.3135.9143.9-54.7160.2000122.7
437L36Very low33.9Very low166 Ų166135.1 Ų135.187%0.86974%0.738SS**  -176.1165.3127-101.8169.8000115.5
438D31.7Very low33.9Very low129 Ų129135.2 Ų135.269%0.6974%0.74SS**  trans-117.1-175.2-158.9-71.1-73.1000117.2
439H37.5Very low33.7Very low168 Ų168133.7 Ų133.778%0.77874%0.742SS**  trans101.3149.1162.5-64.2-50000120.1
440D33.3Very low33.3Very low119 Ų119135.6 Ų135.664%0.63675%0.75SS**  cis-173.1160.1-38.7-123.9-38.6000114.3
441I32.4Very low32.8Very low128 Ų128136.6 Ų136.666%0.65676%0.755SS**  trans71.6147.3143-78.4161.8000124.5
442M33.3Very low32.8Very low152 Ų152137.1 Ų137.175%0.74976%0.757SS**  trans61120.9175.1-61-36.3172.900119.1
443I30Very low32.3Very low153 Ų153138.6 Ų138.679%0.78576%0.758SS**  cis89115.736.8-61.4177.7000114.6
444G31.4Very low32.4Very low73 Ų73142.1 Ų142.175%0.75377%0.767SS**  trans-171130.9167.500000110.6
445L29.4Very low32.1Very low164 Ų164140.8 Ų140.886%0.85977%0.767SS**  trans-123.4-170-171-75.8167000111.5
446I30.5Very low31.9Very low167 Ų167144.8 Ų144.886%0.85678%0.776SS**  trans105138.8159.5-64.4169.6000115
447P34Very low32Very low109 Ų109147.1 Ų147.171%0.70878%0.784SS**  -131.3-162.2-127.650.8-36.7000113.9
448P33.8Very low31.6Very low117 Ų117144.8 Ų144.876%0.7678%0.776SS**  trans-92164.2-165.337.6-35.4000116.1
449V32.8Very low31.9Very low130 Ų130147.8 Ų147.879%0.78879%0.786SS**  trans-137.1110.4179.5178.50000106.6
450I29Very low31.5Very low156 Ų156147.2 Ų147.280%0.879%0.789SS**  79.7128.475.5-66.9166.9000113.6
451L27.7Very low31.6Very low151 Ų151144.5 Ų144.579%0.79179%0.788SS**  trans-60.9156.7176.4-82.7146.7000114.1
452K33.9Very low31.8Very low198 Ų198145.1 Ų145.186%0.86179%0.793SS**  trans-155.5121.9152.2-110.3173.3-175.5-178.90111.5
453D28Very low32.2Very low150 Ų150144.8 Ų144.880%0.80279%0.79SS**  trans-78.5147.2161.4-54.9-74.7000110
454Q35Very low32.3Very low190 Ų190143.5 Ų143.589%0.88879%0.785SS**  trans-144.7124.7156.9-71.9-160.3-54.600111
455S28.2Very low32.5Very low103 Ų103144.8 Ų144.872%0.7278%0.782SS**  trans-78.8175.1149.455.10000108.8
456E30.3Very low33.1Very low177 Ų177144.2 Ų144.283%0.82778%0.775SS**  cis-124.7-164.813-59.6167.412700108.9
457E33.6Very low33.3Very low190 Ų190141.1 Ų141.189%0.88876%0.76SS**  -155.216754.9-74.9-174.5143.600112.2
458T28.6Very low33.4Very low116 Ų116145.8 Ų145.871%0.71276%0.763SS**  trans-102.6152.1-176.555.10000113.4
459H36.8Very low33.7Very low192 Ų192145.1 Ų145.189%0.88975%0.754SS**  trans-147.7144.6148-119.7-81.7000112.8
460N30.4Very low34.1Very low157 Ų157146.2 Ų146.284%0.8475%0.75SS**  trans-109.5158-173.1-69.4-52.9000113.2
461G34Very low34.5Very low61 Ų61143.7 Ų143.763%0.62975%0.746SS**  trans170.7114.8163.600000108.5
462D37.9Very low34.9Very low142 Ų142140.6 Ų140.676%0.75974%0.737SS**  67.1130.674.3-72.1-37.9000112.9
463Q40.4Very low35.2Very low144 Ų144139.3 Ų139.367%0.67374%0.738SS**  cis-165.4161.5-0.2-128.916963.300113
464N33.5Very low35.7Very low127 Ų127135 Ų13568%0.67973%0.73SS**  trans52.1113.8145.6-71.2-31.6000123.6
465S35.8Very low35.9Very low99 Ų99131.3 Ų131.369%0.69273%0.725SS**  82.5164.7119.287.20000119.5
466H41.3Very low36.6Very low152 Ų152132.2 Ų132.270%0.70472%0.721SS**  cis-156.9147.70.8-129.7-32.9000111.6
467N34.8Very low37.1Very low103 Ų103130.1 Ų130.155%0.55172%0.716SS**  trans58.3127.1140.9-71.1-6.1000124.5
468R35.3Very low37.3Very low206 Ų206127.6 Ų127.678%0.77771%0.709SS**  77.7152.6127.2-69.5175.7-173.9-170.31.5119.3
469D39.8Very low37.8Very low104 Ų104127.7 Ų127.756%0.55671%0.708SS**  cis-153.6157.6-1.9-119-32.2000114.2
470Q42.9Very low37.8Very low152 Ų152123 Ų12371%0.7170%0.697SS**  trans31.5121145.7-69.2163.867.700121.6
471S36.3Very low38Very low103 Ų103120.3 Ų120.372%0.7269%0.691SS**  86.8156.781.5103.40000114.5
472S36.8Very low38.2Very low87 Ų87126 Ų12661%0.60870%0.701SS**  cis-174.1170.4-19.549.60000110.8
473I39Very low38.2Very low170 Ų170125 Ų12587%0.87270%0.701SS**  trans71.8140.3167.2-54.4153.7000115.2
474G38.3Very low38.1Very low61 Ų61122.8 Ų122.863%0.62970%0.701SS**  cis172.6174.2-7.500000112.1
475S40.6Very low38.2Very low112 Ų112125.7 Ų125.778%0.78371%0.71SS**  trans45.8148.3146.2-72.60000123.3
476D42.1Very low38.4Very low121 Ų121125.9 Ų125.965%0.64771%0.712SS**  cis-172.8151.53-117.334.4000111.4
477N40.2Very low38.2Very low134 Ų134124.4 Ų124.472%0.71771%0.713SS**  trans60.8162.4150.2-53-37.1000119.9
478N38Very low38.4Very low137 Ų137126.3 Ų126.373%0.73372%0.722SS**  cis-157.7165.4-11.8-137.6-13.1000113.8
479V39.8Very low38.3Very low117 Ų117124 Ų12471%0.70972%0.721SS**  trans13.7145.7137161.30000120.8
480S36.3Very low38.2Very low94 Ų94123.9 Ų123.966%0.65773%0.728SS**  cis-175.2152.6-12-91.90000114.2
481S35.4Very low38Very low101 Ų101121.8 Ų121.871%0.70673%0.73SS**  trans40128.4137.6-49.40000124.3
482Q38.8Very low38.1Very low180 Ų180121.5 Ų121.584%0.84173%0.728SS**  -176.8142.4122.1-105.7160.996.100116.1
483T36.1Very low38.2Very low122 Ų122122.3 Ų122.375%0.74873%0.729SS**  trans34.6150.5144.653.60000122.9
484S38.2Very low38.1Very low97 Ų97120.8 Ų120.868%0.67872%0.723SS**  cis-171.2165.40.338.80000111.2
485E37.4Very low38.3Very low188 Ų188126.5 Ų126.588%0.87973%0.733SS**  trans27.8137.9147-56.2-177.8163.800120.2
486S38.7Very low38.2Very low103 Ų103128.1 Ų128.172%0.7273%0.733SS**  cis-174.2151.835.559.70000115.4
487V37Very low38.5Very low121 Ų121127.6 Ų127.673%0.73373%0.734SS**  trans62.8112.4131173.90000122.2
488L38.7Very low38.5Very low142 Ų142128.4 Ų128.474%0.74374%0.738SS**  trans59.6157.6144.9-54.3175.3000119.3
489E34.4Very low38.4Very low159 Ų159128.7 Ų128.774%0.74374%0.74SS**  cis-158.3170.2-14.7-124.5170.5166.900111.1
490S38Very low38.5Very low101 Ų101128.8 Ų128.871%0.70674%0.743SS**  trans63.3134.4153.162.90000122.9
491S38.3Very low38.6Very low108 Ų108127.4 Ų127.476%0.75574%0.743SS**  trans56.5147.8145.448.90000121.8
492S38.8Very low38.7Very low96 Ų96128.8 Ų128.867%0.67175%0.753SS**  cis-171.2174.9-16570000110.4
493T38Very low38.7Very low104 Ų104123 Ų12364%0.63874%0.741SS**  trans57.4102150.850.90000120.2
494D36.4Very low38.5Very low139 Ų139122.7 Ų122.774%0.74374%0.743SS**  72.7157116.7-44.7-28.1000123.1
495E42.5Very low38.5Very low180 Ų180126.1 Ų126.184%0.84175%0.748SS**  trans65.9137.4166.9-65-176-15400118.9
496D40Very low38.3Very low147 Ų147123.9 Ų123.979%0.78674%0.742SS**  cis-166.4-152.1-24.1-146.5-46000107.9
497V47.5Very low38.1Very low109 Ų109123.9 Ų123.966%0.66174%0.737SS**  trans90.9100.6148-167.50000119.3
498N40.7Very low37.9Very low152 Ų152126.6 Ų126.681%0.81374%0.739SS**  trans80.5107.9142.2-60.7-4.3000123.3
499D35.9Very low37.4Very low143 Ų143125.4 Ų125.477%0.76574%0.738SS**  trans-92.3153.7134.617349.7000108.6G501D499-G501 PolarHBondContact OD1-N 3.19Å
500P41.4Very low37.4Very low119 Ų119123.7 Ų123.777%0.77374%0.744SS**  -153.8133.710935.6-15.8000118.6
501G38.3Very low37.2Very low64 Ų64127.9 Ų127.966%0.6675%0.745SS**  trans92.2172.1132.900000119.6D499D499-G501 PolarHBondContact OD1-N 3.19Å
502S38.1Very low37Very low131 Ų131130.8 Ų130.892%0.91675%0.752SS**  cis-171153.3-16-171.80000110.2
503G38Very low36.8Very low57 Ų57132.9 Ų132.959%0.58876%0.756SS**  trans97.2122177.400000113.6
504C33.3Very low36.6Very low116 Ų116136.9 Ų136.978%0.78477%0.768SS**  73.513253.190.20000113.1
505E36.5Very low36.7Very low170 Ų170134.9 Ų134.979%0.79477%0.765SS**  cis-160163.5-3-131.7155.9-139.900111.9
506D34.8Very low36.1Very low140 Ų140135.5 Ų135.575%0.74977%0.768SS**  trans67.4126.4148.5-92.49.1000126.8
507V34.6Very low35.7Very low103 Ų103134.8 Ų134.862%0.62477%0.768SS**  100.3103.8124.91650000123
508K32.2Very low34.9Very low178 Ų178135.3 Ų135.377%0.77477%0.774SS**  trans65.894136.9-62.5176.2-168.1163.80122.9
509T27.8Very low34.2Very low118 Ų118135 Ų13572%0.72478%0.782SS**  34.7128.2112.560.60000121.9
510S34.2Very low33.9Very low122 Ų122130.8 Ų130.885%0.85377%0.772SS**  trans-130.9163.6134.156.90000109.8
511Y33.4Very low33Very low189 Ų189133.1 Ų133.174%0.74178%0.778SS**  trans-111.1164.1-175.4-74.1-102.5000111.1
512D34.1Very low32.6Very low169 Ų169137.5 Ų137.590%0.90479%0.785SS**  trans-156.6152.9140.8-99.2-37.5000113.1
513D34.6Very low32Very low140 Ų140140.9 Ų140.975%0.74979%0.786SS**  trans40.9119.6162.3-150.720.9000122.8
514E34.9Very low31.4Very low189 Ų189140.1 Ų140.188%0.88378%0.779SS**  -157.9142.6105.3-119.5-165.314000112.6
515S37.1Very low31.3Very low97 Ų97141.1 Ų141.168%0.67879%0.786SS**  trans-69.4158.9-163.265.90000118.7
516Q30.1Very low31.1Very low193 Ų193137.8 Ų137.890%0.90278%0.782SS**  trans-83.6146.9169.8-59.5177.97.700111.9
517V33.4Very low31.4Very low132 Ų132136 Ų13680%0.878%0.781SS**  trans-125.2125.6168.9-1780000110.5
518P30.1Very low32.3Very low119 Ų119135.1 Ų135.177%0.77377%0.772SS**  trans-71.6152.7-175-20.233.2000115.1G520P518-G520 PolarHBondContact O-N 2.8Å
519C25.4Very low33.6Very low147 Ų147129.8 Ų129.899%0.99375%0.754SS**  trans-80.183.9175.4-164.90000111.4
520G28.8Very low35.5Very low53 Ų53126 Ų12655%0.54673%0.731SS.*  trans-109.9130.4-178.900000114.6P518 L522P518-G520 PolarHBondContact O-N 2.8Å; G520-L522 PolarHBondContact O-N 2.87Å
521N24.2Very low37.2Very low168 Ų168125.4 Ų125.490%0.89872%0.724SS**  trans4.996.4162.3-64.7-19.5000118.6
522L28.5Very low39.4Very low156 Ų156116.8 Ų116.882%0.81769%0.693SS**  trans-115.5103.8160.5-103.881.9000112.4G520 G524G520-L522 PolarHBondContact O-N 2.87Å; L522-G524 PolarHBondContact O-N 2.8Å
523H25.6Very low42Very low203 Ų203108.8 Ų108.894%0.9465%0.65SS**  trans-73104.8149-73.921.8000107.5
524G26Very low44.7Very low41 Ų41102.1 Ų102.142%0.42361%0.614SS.*  trans-172.157.1-168.600000116.9L522 S526L522-G524 PolarHBondContact O-N 2.8Å; G524-S526 PolarHBondContact O-N 2.99Å
525S30.4Very low47.5Very low136 Ų13697 Ų9795%0.95159%0.589SS**THydrogen-bonded Turntrans-72.344.5-176.4-53.20000115.7
526S33.6Very low50.2Low100 Ų10092.4 Ų92.470%0.69956%0.557SS**THydrogen-bonded Turntrans-132.9-10.6-161.1-57.30000117.8G524G524-S526 PolarHBondContact O-N 2.99Å
527S40Very low53.2Low103 Ų10384.3 Ų84.372%0.7252%0.52SS*.  trans-96.1-12.7-163.455.50000117.9T529S527-T529 PolarHBondContact O-N 3.43Å
528L53.9Low56.1Low85 Ų8578 Ų7845%0.44548%0.482SS..  trans-89.531.5-175.1-80.187.1000115.3T530 L613 H630L528-T530 PolarHBondContact O-N 3.28Å; L528-L613 HydrophobicContact CD2-CD2 4.4Å; L528-H630 PolarHBondContact O-ND1 2.79Å
529T59.4Low58.9Low65 Ų6573.3 Ų73.340%0.39945%0.452SS..  trans-88.282.1-179.251.30000112.9S527 Q693S527-T529 PolarHBondContact O-N 3.43Å; T529-Q693 PolarHBondContact O-NE2 3.24Å
530T67.5Low62Low40 Ų4068.7 Ų68.725%0.24543%0.429CS..  trans-66.4157.2168.667.50000111.4L528 G532 T533 L631L528-T530 PolarHBondContact O-N 3.28Å; T530-G532 PolarHBondContact O-N 2.73Å; T530-T533 PolarHBondContact N-OG1 2.9Å; T530-T533 VanDerWaalsContact O-CB 3.28Å; T530-T533 WeakPolarHBondContact O-CB 3.23Å; T530-T533 PolarHBondContact O-N 3.01Å; T530-T533 PolarHBondContact O-OG1 3.27Å; T530-T533 PolarHBondContact OG1-OG1 2.9Å; T530-T533 VanDerWaalsContact OG1-OG1 3.06Å; T530-L631 WeakPolarHBondContact CB-O 3.28Å; T530-L631 PolarHBondContact OG1-O 3.3Å
531P71.3Confident65.1Low108 Ų10867.1 Ų67.170%0.70141%0.408SS*.THydrogen-bonded Turntrans-60.9-14.2175.1-25.735.7000115.5
532G78.2Confident68.4Low8 Ų866.7 Ų66.78%0.08239%0.394CS..THydrogen-bonded Turntrans-9610.3172.500000114.3T530 Q534 L631T530-G532 PolarHBondContact O-N 2.73Å; G532-Q534 PolarHBondContact O-N 2.83Å; G532-L631 WeakPolarHBondContact CA-O 3.38Å
533T88.7Confident71.5Confident1 Ų160.5 Ų60.51%0.00636%0.362CS..  trans-72121.5-175.1-56.10000111.6T530 T628 L629 L691T530-T533 PolarHBondContact N-OG1 2.9Å; T530-T533 VanDerWaalsContact O-CB 3.28Å; T530-T533 WeakPolarHBondContact O-CB 3.23Å; T530-T533 PolarHBondContact O-N 3.01Å; T530-T533 PolarHBondContact O-OG1 3.27Å; T530-T533 PolarHBondContact OG1-OG1 2.9Å; T530-T533 VanDerWaalsContact OG1-OG1 3.06Å; T533-T628 HydrophobicContact CG2-CG2 3.33Å; T533-L629 CarbonylContact C-O 3.58Å; T533-L629 VanDerWaalsContact CA-O 3.27Å; T533-L629 WeakPolarHBondContact CA-O 3.41Å; T533-L691 HydrophobicContact CG2-CD1 3.86Å; T533-L691 HydrophobicContact CG2-CG 4.49Å; T533-L691 PolarHBondContact O-N 3.35Å
534Q92.6Very high74.6Confident0 Ų053.5 Ų53.50%033%0.328CS..EExtended strand (participates in β ladder)trans-126.7128.4-176.9-67.3170.4-94.800111.1G532 L629 A636 E689 L690G532-Q534 PolarHBondContact O-N 2.83Å; Q534-L629 HydrophobicContact CB-CB 4.5Å; Q534-L629 PolarHBondContact N-O 3.42Å; Q534-L629 PolarHBondContact O-N 2.85Å; Q534-A636 PolarHBondContact NE2-O 3.33Å; Q534-E689 CarbonylContact C-O 3.59Å; Q534-E689 VanDerWaalsContact CA-O 3.23Å; Q534-E689 WeakPolarHBondContact CA-O 3.3Å; Q534-L690 HydrophobicContact CG-CB 4.37Å; Q534-L690 HydrophobicContact CG-CD1 3.72Å
535K93.1Very high77.8Confident82 Ų8254.4 Ų54.436%0.35734%0.337SS..EExtended strand (participates in β ladder)trans-73.9145.4166.9-79-174.8176.2-175.90110.6L537 L688 E689 L691K535-L537 HydrophobicContact CB-CD2 4.44Å; K535-L688 WeakPolarHBondContact O-CA 3.44Å; K535-E689 PolarHBondContact N-O 3.09Å; K535-E689 PolarHBondContact O-N 2.84Å; K535-L691 HydrophobicContact CD-CD2 3.98Å; K535-L691 HydrophobicContact CG-CD1 4.29Å; K535-L691 HydrophobicContact CG-CD2 3.98Å; K535-L691 HydrophobicContact CG-CG 4.29Å
536L94.1Very high80.8Confident0 Ų052.8 Ų52.80%031%0.313CS..EExtended strand (participates in β ladder)trans-111.9116.417417862000109.8L555 F614 V626 G627 V639 F686 L688L536-L555 HydrophobicContact CD2-CD1 3.56Å; L536-L555 HydrophobicContact CD2-CD2 3.72Å; L536-L555 HydrophobicContact CD2-CG 4.31Å; L536-F614 HydrophobicContact CD2-CE2 4.25Å; L536-F614 HydrophobicContact CD2-CZ 4.22Å; L536-V626 HydrophobicContact CD2-CB 4.36Å; L536-V626 HydrophobicContact CD2-CG1 4.22Å; L536-V626 HydrophobicContact CG-CB 4.25Å; L536-V626 PolarHBondContact O-N 2.76Å; L536-G627 PolarHBondContact N-O 2.88Å; L536-V639 HydrophobicContact CD1-CG2 3.84Å; L536-F686 HydrophobicContact CD1-CB 4.05Å; L536-F686 HydrophobicContact CD1-CD1 3.66Å; L536-F686 HydrophobicContact CD1-CE1 4.44Å; L536-F686 HydrophobicContact CD1-CG 4.13Å; L536-F686 HydrophobicContact CD2-CD1 4.43Å; L536-F686 HydrophobicContact CD2-CE1 4.43Å; L536-F686 HydrophobicContact CG-CD1 4.14Å; L536-L688 HydrophobicContact CB-CD2 4.46Å; L536-L688 HydrophobicContact CD1-CD2 3.95Å; L536-L688 HydrophobicContact CD1-CG 4.44Å
537L93.6Very high83.6Confident24 Ų2448.7 Ų48.713%0.12629%0.286CS..EExtended strand (participates in β ladder)trans-115.3140.9-178.9-47.6178.2000110.8K535 N624 N625 F686 Q687K535-L537 HydrophobicContact CB-CD2 4.44Å; L537-N624 WeakPolarHBondContact CA-O 3.45Å; L537-N625 HydrophobicContact CD2-CB 3.95Å; L537-F686 CarbonylContact O-C 3.56Å; L537-F686 WeakPolarHBondContact O-CA 3.45Å; L537-Q687 HydrophobicContact CB-CB 4.36Å; L537-Q687 PolarHBondContact N-O 2.83Å; L537-Q687 PolarHBondContact O-N 3.31Å
538M92.4Very high86Confident0 Ų044.8 Ų44.80%026%0.261CS..EExtended strand (participates in β ladder)trans-91.295.7166-81.8167.391.400109.4G540 L541 Y550 N624 V626 L681 F683 F686M538-G540 PolarHBondContact O-N 3.21Å; M538-L541 HydrophobicContact CB-CB 4.02Å; M538-L541 HydrophobicContact CB-CD1 4.38Å; M538-L541 HydrophobicContact CE-CD1 3.91Å; M538-L541 PolarHBondContact O-N 3.33Å; M538-L541 VanDerWaalsContact O-N 3.14Å; M538-L541 HydrophobicContact SD-CD1 4.19Å; M538-Y550 HydrophobicContact CE-CE1 4.36Å; M538-Y550 HydrophobicContact SD-CD1 3.88Å; M538-Y550 HydrophobicContact SD-CE1 3.6Å; M538-Y550 VanDerWaalsContact SD-CE1 3.6Å; M538-N624 PolarHBondContact N-O 3.23Å; M538-N624 WeakPolarHBondContact O-CB 3.26Å; M538-N624 PolarHBondContact O-ND2 3.31Å; M538-V626 HydrophobicContact CB-CG2 4.08Å; M538-V626 HydrophobicContact CG-CG2 3.59Å; M538-V626 HydrophobicContact SD-CG2 3.54Å; M538-V626 VanDerWaalsContact SD-CG2 3.54Å; M538-L681 HydrophobicContact CE-CD1 3.9Å; M538-L681 HydrophobicContact CE-CD2 4.29Å; M538-F683 HydrophobicContact CB-CB 4.16Å; M538-F683 HydrophobicContact CB-CD2 4.1Å; M538-F683 HydrophobicContact CB-CG 4.44Å; M538-F683 HydrophobicContact CE-CB 3.94Å; M538-F683 HydrophobicContact CE-CD1 3.47Å; M538-F683 VanDerWaalsContact CE-CD1 3.47Å; M538-F683 HydrophobicContact CE-CD2 3.58Å; M538-F683 HydrophobicContact CE-CE1 3.78Å; M538-F683 HydrophobicContact CE-CE2 3.82Å; M538-F683 HydrophobicContact CE-CG 3.39Å; M538-F683 HydrophobicContact CE-CZ 3.94Å; M538-F683 HydrophobicContact CG-CD2 3.71Å; M538-F683 HydrophobicContact CG-CE2 4.15Å; M538-F683 HydrophobicContact CG-CG 4.28Å; M538-F683 HydrophobicContact SD-CD2 4.48Å; M538-F686 HydrophobicContact CG-CD1 3.71Å; M538-F686 HydrophobicContact CG-CE1 3.38Å; M538-F686 HydrophobicContact CG-CZ 4.24Å; M538-F686 HydrophobicContact SD-CE1 3.97Å; M538-F686 HydrophobicContact SD-CZ 4.47Å
539S90.2Very high87.9Confident20 Ų2041.9 Ų41.914%0.1425%0.247CC..EExtended strand (participates in β ladder)trans-63.4120.1-176.2-56.30000111.2S684 K685 Q687S539-S684 WeakPolarHBondContact O-CB 3.37Å; S539-S684 PolarHBondContact O-N 3.33Å; S539-S684 PolarHBondContact O-OG 2.93Å; S539-K685 PolarHBondContact N-O 3.17Å; S539-K685 VanDerWaalsContact OG-CE 3.29Å; S539-K685 WeakPolarHBondContact OG-CE 3.44Å; S539-Q687 WeakPolarHBondContact OG-CB 3.35Å
540G90.1Very high89.5Confident50 Ų5038.8 Ų38.852%0.51523%0.228SC..THydrogen-bonded Turntrans70.534.7-176.900000113.7M538 R542M538-G540 PolarHBondContact O-N 3.21Å; G540-R542 PolarHBondContact O-N 3.13Å
541L93.3Very high90.7Very high20 Ų2037.7 Ų37.711%0.10522%0.221CC..  trans-54.8131.7170.3-18064000110.8M538 L543 A619 N624 L681 E682M538-L541 HydrophobicContact CB-CB 4.02Å; M538-L541 HydrophobicContact CB-CD1 4.38Å; M538-L541 HydrophobicContact CE-CD1 3.91Å; M538-L541 PolarHBondContact O-N 3.33Å; M538-L541 VanDerWaalsContact O-N 3.14Å; M538-L541 HydrophobicContact SD-CD1 4.19Å; L541-L543 HydrophobicContact CD1-CD2 4.05Å; L541-L543 HydrophobicContact CG-CD2 4.48Å; L541-A619 HydrophobicContact CD2-CB 3.72Å; L541-N624 HydrophobicContact CB-CB 3.96Å; L541-N624 HydrophobicContact CD2-CB 4.37Å; L541-L681 HydrophobicContact CD1-CB 4.39Å; L541-E682 CarbonylContact C-O 3.47Å; L541-E682 WeakPolarHBondContact CA-O 3.49Å
542R93.7Very high91.6Very high158 Ų15832.6 Ų32.660%0.59619%0.187SC*.EExtended strand (participates in β ladder)trans-134.3120.4172-72.5166.5164.5-177.3-6.7108.3G540 L681 E682G540-R542 PolarHBondContact O-N 3.13Å; R542-L681 CarbonylContact O-C 3.52Å; R542-L681 WeakPolarHBondContact O-CA 3.31Å; R542-E682 HydrophobicContact CB-CB 4.31Å; R542-E682 WeakPolarHBondContact CD-OE2 3.39Å; R542-E682 IonicContact CZ-OE2 3.76Å; R542-E682 PolarHBondContact N-O 3.36Å; R542-E682 IonicContact NE-OE2 3.88Å; R542-E682 IonicContact NH1-OE2 2.83Å; R542-E682 PolarHBondContact NH1-OE2 3.3Å; R542-E682 PolarHBondContact O-N 2.72Å
543L93.7Very high91.9Very high27 Ų2736.1 Ų36.114%0.14120%0.198CC..EExtended strand (participates in β ladder)trans-94.8138.4169.2-58.1-175.8000108.6L541 A547 G548 L681L541-L543 HydrophobicContact CD1-CD2 4.05Å; L541-L543 HydrophobicContact CG-CD2 4.48Å; L543-A547 HydrophobicContact CB-CB 3.96Å; L543-G548 VanDerWaalsContact CD1-O 3.29Å; L543-G548 WeakPolarHBondContact CD1-O 3.23Å; L543-L681 HydrophobicContact CD2-CB 3.66Å
544F92.2Very high91.8Very high56 Ų5641.2 Ų41.225%0.24622%0.217CC..EExtended strand (participates in β ladder)trans-142.9161.5-175.756.7-107.3000113.9A547 P667 T669 G680 E682F544-A547 WeakPolarHBondContact O-CB 3.45Å; F544-A547 PolarHBondContact O-N 3.3Å; F544-P667 HydrophobicContact CE1-CB 3.69Å; F544-P667 HydrophobicContact CZ-CB 3.56Å; F544-T669 HydrophobicContact CE2-CG2 3.81Å; F544-T669 HydrophobicContact CZ-CG2 4.25Å; F544-G680 VanDerWaalsContact CE2-CA 3.43Å; F544-G680 PolarHBondContact N-O 3.21Å; F544-G680 PolarHBondContact O-N 3.33Å; F544-G680 VanDerWaalsContact O-N 3.11Å; F544-E682 HydrophobicContact CE1-CB 4.08Å
545G92Very high91.7Very high59 Ų5941.2 Ų41.261%0.60822%0.217SC*.EExtended strand (participates in β ladder)trans69.8-132.6-166.700000110.4A547 L678G545-A547 VanDerWaalsContact C-N 3.32Å; G545-L678 CarbonylContact C-O 3.44Å; G545-L678 WeakPolarHBondContact CA-O 3.45Å
546K93.3Very high91.6Very high103 Ų10337.6 Ų37.645%0.44820%0.202SC..SBendtrans-9433172.6-65.6-69.1-172.5172.30112.4C650 T651 L678 T679K546-C650 CarbonylContact O-C 3.58Å; K546-C650 VanDerWaalsContact O-CA 3.26Å; K546-C650 WeakPolarHBondContact O-CA 3.46Å; K546-T651 WeakPolarHBondContact CA-OG1 3.5Å; K546-T651 PolarHBondContact O-N 3.17Å; K546-T651 PolarHBondContact O-OG1 3.17Å; K546-L678 PolarHBondContact N-O 2.91Å; K546-T679 HydrophobicContact CB-CG2 4.3Å
547A93.4Very high91.5Very high14 Ų1437.6 Ų37.612%0.11620%0.202CC..EExtended strand (participates in β ladder)trans-85118.8173.200000110.1L543 F544 G545 I648 G680L543-A547 HydrophobicContact CB-CB 3.96Å; F544-A547 WeakPolarHBondContact O-CB 3.45Å; F544-A547 PolarHBondContact O-N 3.3Å; G545-A547 VanDerWaalsContact C-N 3.32Å; A547-I648 HydrophobicContact CB-CD1 4.49Å; A547-I648 HydrophobicContact CB-CG2 3.5Å; A547-I648 VanDerWaalsContact CB-CG2 3.5Å; A547-G680 WeakPolarHBondContact CB-O 3.41Å
548G89.8Confident91.3Very high20 Ų2037.2 Ų37.221%0.20620%0.202CC..EExtended strand (participates in β ladder)trans-98.4-51.2-17800000113.8L543 L649 T651L543-G548 VanDerWaalsContact CD1-O 3.29Å; L543-G548 WeakPolarHBondContact CD1-O 3.23Å; G548-L649 PolarHBondContact N-O 3.38Å; G548-T651 VanDerWaalsContact CA-CG2 3.43Å
549T93Very high91.2Very high25 Ų2537.2 Ų37.215%0.15320%0.202CC..EExtended strand (participates in β ladder)trans-139.9158.4-17571.80000110.2L618 A619 H620 I648 L649T549-L618 HydrophobicContact CG2-CD1 4.29Å; T549-L618 HydrophobicContact CG2-CD2 3.59Å; T549-L618 HydrophobicContact CG2-CG 4.18Å; T549-A619 CarbonylContact C-O 3.59Å; T549-A619 WeakPolarHBondContact CA-O 3.37Å; T549-H620 HydrophobicContact CG2-CB 4.5Å; T549-I648 CarbonylContact O-C 3.5Å; T549-I648 VanDerWaalsContact O-CA 3.28Å; T549-I648 WeakPolarHBondContact O-CA 3.37Å; T549-L649 PolarHBondContact O-N 3.13Å; T549-L649 WeakPolarHBondContact OG1-CB 3.4Å
550Y93.4Very high91.2Very high0 Ų036.5 Ų36.50%020%0.196CC..EExtended strand (participates in β ladder)trans-127.9135176.8174.7-99.4000110.6M538 Q552 A619 V626 I647 I648 V659 L681M538-Y550 HydrophobicContact CE-CE1 4.36Å; M538-Y550 HydrophobicContact SD-CD1 3.88Å; M538-Y550 HydrophobicContact SD-CE1 3.6Å; M538-Y550 VanDerWaalsContact SD-CE1 3.6Å; Y550-Q552 HydrophobicContact CE1-CB 4.43Å; Y550-Q552 PolarHBondContact OH-NE2 3.05Å; Y550-Q552 PolarHBondContact OH-OE1 3.23Å; Y550-A619 HydrophobicContact CD1-CB 4.37Å; Y550-A619 PolarHBondContact N-O 3.49Å; Y550-A619 PolarHBondContact O-N 3.06Å; Y550-V626 HydrophobicContact CE1-CG1 4.01Å; Y550-V626 HydrophobicContact CE1-CG2 4.49Å; Y550-I647 CarbonylContact C-O 3.52Å; Y550-I647 WeakPolarHBondContact CA-O 3.23Å; Y550-I648 HydrophobicContact CD2-CG1 4.17Å; Y550-V659 HydrophobicContact CD2-CG2 4.21Å; Y550-V659 HydrophobicContact CE2-CG2 3.71Å; Y550-L681 HydrophobicContact CD2-CD2 3.4Å; Y550-L681 VanDerWaalsContact CD2-CD2 3.4Å; Y550-L681 HydrophobicContact CE2-CD2 3.6Å; Y550-L681 HydrophobicContact CG-CD2 4.09Å
551I91.9Very high91.1Very high17 Ų1734.1 Ų34.19%0.08717%0.172CC..EExtended strand (participates in β ladder)trans-129.5126.4175.8-56.2175.1000108.4M580 L593 L618 G646 I647I551-M580 HydrophobicContact CD1-CE 4.19Å; I551-L593 HydrophobicContact CD1-CD2 4.47Å; I551-L593 HydrophobicContact CG2-CD2 3.83Å; I551-L618 HydrophobicContact CD1-CD1 4.4Å; I551-L618 HydrophobicContact CG1-CB 4.36Å; I551-L618 HydrophobicContact CG1-CG 4.34Å; I551-G646 CarbonylContact O-C 3.55Å; I551-G646 WeakPolarHBondContact O-CA 3.23Å; I551-I647 PolarHBondContact N-O 3Å; I551-I647 PolarHBondContact O-N 3.01Å
552Q90.9Very high91Very high1 Ų135.5 Ų35.51%0.00518%0.181CC..EExtended strand (participates in β ladder)trans-70.8131.5173.1-167.678.863.900109.6Y550 R554 L555 F574 F614 S616 V626 D645Y550-Q552 HydrophobicContact CE1-CB 4.43Å; Y550-Q552 PolarHBondContact OH-NE2 3.05Å; Y550-Q552 PolarHBondContact OH-OE1 3.23Å; Q552-R554 PolarHBondContact NE2-O 2.97Å; Q552-L555 HydrophobicContact CG-CB 3.9Å; Q552-L555 HydrophobicContact CG-CD1 4.09Å; Q552-L555 HydrophobicContact CG-CG 4.5Å; Q552-F574 WeakPolarHBondContact O-CD2 3.32Å; Q552-F574 WeakPolarHBondContact O-CE2 3.43Å; Q552-F614 HydrophobicContact CB-CE1 4.02Å; Q552-F614 HydrophobicContact CB-CZ 4.29Å; Q552-F614 HydrophobicContact CG-CE1 3.92Å; Q552-F614 HydrophobicContact CG-CZ 4.35Å; Q552-S616 PolarHBondContact O-OG 3.48Å; Q552-V626 HydrophobicContact CB-CG1 3.56Å; Q552-V626 HydrophobicContact CG-CG1 4.21Å; Q552-D645 PolarHBondContact NE2-O 3.2Å
553R84.1Confident90.7Very high82 Ų8236.4 Ų36.431%0.30918%0.184SC..EExtended strand (participates in β ladder)trans-116.3-26.8-178.8-177.2166.9173-142.1-13.8114F574 D645R553-F574 WeakPolarHBondContact O-CD2 3.21Å; R553-F574 PolarHBondContact O-N 3.48Å; R553-D645 PolarHBondContact N-O 3.33Å
554R87.5Confident90.4Very high108 Ų10836 Ų3641%0.40818%0.184SC..EExtended strand (participates in β ladder)trans-138.8122.9173.2173.4175.2165.6144.33.7106.7Q552 L571 F572 T573 Q643 S644 D645Q552-R554 PolarHBondContact NE2-O 2.97Å; R554-L571 HydrophobicContact CG-CD1 3.7Å; R554-L571 HydrophobicContact CG-CD2 4.49Å; R554-L571 HydrophobicContact CG-CG 4.28Å; R554-F572 WeakPolarHBondContact CA-O 3.38Å; R554-T573 HydrophobicContact CG-CG2 4.42Å; R554-Q643 PolarHBondContact NE-O 3.49Å; R554-S644 CarbonylContact O-C 3.55Å; R554-S644 VanDerWaalsContact O-CA 3.22Å; R554-S644 WeakPolarHBondContact O-CA 3.27Å; R554-S644 WeakPolarHBondContact O-CB 3.3Å; R554-D645 HydrophobicContact CB-CB 4.15Å; R554-D645 WeakPolarHBondContact CD-OD2 3.49Å; R554-D645 PolarHBondContact N-O 3.17Å; R554-D645 PolarHBondContact O-N 3.34Å; R554-D645 VanDerWaalsContact O-O 3.08Å
555L90.5Very high90Very high0 Ų038.6 Ų38.60%019%0.192CC..EExtended strand (participates in β ladder)trans-127113.3-177.2-18072000108.9L536 Q552 V557 F572 F614 L629 V639L536-L555 HydrophobicContact CD2-CD1 3.56Å; L536-L555 HydrophobicContact CD2-CD2 3.72Å; L536-L555 HydrophobicContact CD2-CG 4.31Å; Q552-L555 HydrophobicContact CG-CB 3.9Å; Q552-L555 HydrophobicContact CG-CD1 4.09Å; Q552-L555 HydrophobicContact CG-CG 4.5Å; L555-V557 HydrophobicContact CD2-CG2 3.72Å; L555-V557 HydrophobicContact CG-CG2 3.68Å; L555-F572 HydrophobicContact CB-CB 4.35Å; L555-F572 HydrophobicContact CD2-CD2 4.33Å; L555-F572 PolarHBondContact N-O 2.76Å; L555-F572 PolarHBondContact O-N 3.02Å; L555-F614 HydrophobicContact CB-CD1 4.13Å; L555-F614 HydrophobicContact CB-CE1 4.12Å; L555-F614 HydrophobicContact CD2-CD1 3.69Å; L555-F614 HydrophobicContact CD2-CD2 3.8Å; L555-F614 HydrophobicContact CD2-CE1 3.68Å; L555-F614 HydrophobicContact CD2-CE2 3.76Å; L555-F614 HydrophobicContact CD2-CG 3.79Å; L555-F614 HydrophobicContact CD2-CZ 3.73Å; L555-F614 HydrophobicContact CG-CE1 4.46Å; L555-L629 HydrophobicContact CD2-CD2 4.11Å; L555-V639 HydrophobicContact CD1-CG1 3.5Å
556S90.9Very high89.3Confident5 Ų537.9 Ų37.94%0.03517%0.174CC..EExtended strand (participates in β ladder)trans-91.5136168.7-161.10000110.1Q569 W570 P640 S644S556-Q569 PolarHBondContact OG-NE2 3.16Å; S556-W570 WeakPolarHBondContact CA-O 3.3Å; S556-W570 PolarHBondContact OG-O 3.02Å; S556-W570 VanDerWaalsContact OG-O 3.05Å; S556-P640 WeakPolarHBondContact O-CD 3.44Å; S556-S644 PolarHBondContact N-OG 3.23Å
557V90.7Very high88.8Confident0 Ų035.9 Ų35.90%017%0.173CC..EExtended strand (participates in β ladder)trans-134.9133.7-175.7-167.40000108.7L555 L559 W570 F572 L629 A636 V639L555-V557 HydrophobicContact CD2-CG2 3.72Å; L555-V557 HydrophobicContact CG-CG2 3.68Å; V557-L559 HydrophobicContact CB-CD2 4.13Å; V557-L559 HydrophobicContact CB-CG 4.5Å; V557-L559 HydrophobicContact CG1-CD2 3.58Å; V557-L559 HydrophobicContact CG1-CG 4.36Å; V557-W570 PolarHBondContact N-O 2.98Å; V557-W570 PolarHBondContact O-N 3.4Å; V557-F572 HydrophobicContact CB-CE2 4.25Å; V557-F572 HydrophobicContact CG2-CD2 3.83Å; V557-F572 HydrophobicContact CG2-CE2 3.73Å; V557-L629 HydrophobicContact CG1-CD1 4.34Å; V557-L629 HydrophobicContact CG2-CD1 4.41Å; V557-L629 HydrophobicContact CG2-CD2 4.39Å; V557-A636 HydrophobicContact CG1-CB 3.55Å; V557-V639 HydrophobicContact CG1-CG2 4.28Å; V557-V639 HydrophobicContact CG2-CG2 4.37Å
558S90.2Very high88.3Confident17 Ų1737.6 Ų37.612%0.11918%0.178CC..EExtended strand (participates in β ladder)trans-82.2121.2164.7-68.80000108.9D637 D638S558-D637 PolarHBondContact O-N 3.38Å; S558-D638 PolarHBondContact N-O 2.91Å
559L90.2Very high88.1Confident0 Ų039.4 Ų39.40%018%0.181CC..EExtended strand (participates in β ladder)trans-115.6153.5-177.7-58.7-177.9000109.8V557 S567 F568 W570 L612 L631 I635 A636V557-L559 HydrophobicContact CB-CD2 4.13Å; V557-L559 HydrophobicContact CB-CG 4.5Å; V557-L559 HydrophobicContact CG1-CD2 3.58Å; V557-L559 HydrophobicContact CG1-CG 4.36Å; L559-S567 CarbonylContact O-C 3.49Å; L559-S567 VanDerWaalsContact O-CA 3.25Å; L559-S567 WeakPolarHBondContact O-CA 3.43Å; L559-F568 HydrophobicContact CB-CD1 4.15Å; L559-F568 HydrophobicContact CB-CD2 4.39Å; L559-F568 HydrophobicContact CB-CE1 3.65Å; L559-F568 HydrophobicContact CB-CE2 3.95Å; L559-F568 HydrophobicContact CB-CG 4.49Å; L559-F568 HydrophobicContact CB-CZ 3.53Å; L559-F568 HydrophobicContact CD1-CE2 3.66Å; L559-F568 HydrophobicContact CD1-CZ 3.65Å; L559-F568 HydrophobicContact CG-CE2 4.34Å; L559-F568 HydrophobicContact CG-CZ 4.22Å; L559-F568 PolarHBondContact N-O 3.33Å; L559-F568 PolarHBondContact O-N 3.33Å; L559-W570 HydrophobicContact CD1-CB 3.66Å; L559-W570 HydrophobicContact CD1-CG 4.36Å; L559-W570 HydrophobicContact CG-CB 4.29Å; L559-L612 HydrophobicContact CD1-CD1 4.37Å; L559-L612 HydrophobicContact CD1-CD2 3.89Å; L559-L631 HydrophobicContact CD2-CD1 3.95Å; L559-I635 CarbonylContact C-O 3.54Å; L559-I635 VanDerWaalsContact CA-O 3.29Å; L559-I635 WeakPolarHBondContact CA-O 3.37Å; L559-A636 HydrophobicContact CD2-CB 3.62Å
560H89.5Confident87.9Confident5 Ų540.4 Ų40.42%0.02318%0.182CC..EExtended strand (participates in β ladder)trans-130.9144.4164.279.1-103.3000112.2R565 L566 C634 I635 D637 N725H560-R565 PolarHBondContact NE2-NH1 3.32Å; H560-L566 WeakPolarHBondContact CA-O 3.16Å; H560-C634 CarbonylContact O-C 3.56Å; H560-C634 WeakPolarHBondContact O-CA 3.29Å; H560-C634 VanDerWaalsContact O-CB 3.24Å; H560-C634 WeakPolarHBondContact O-CB 3.45Å; H560-I635 PolarHBondContact N-O 2.96Å; H560-I635 PolarHBondContact O-N 3.45Å; H560-D637 IonicContact CE1-OD1 2.68Å; H560-D637 PolarHBondContact CE1-OD1 3.25Å; H560-D637 IonicContact CG-OD1 2.83Å; H560-D637 IonicContact ND1-OD1 2.73Å; H560-D637 PolarHBondContact ND1-OD1 2.91Å; H560-D637 IonicContact ND1-OD2 3.66Å; H560-D637 PolarHBondContact ND1-OD2 2.89Å; H560-N725 PolarHBondContact CE1-O 3.38Å; H560-N725 VanDerWaalsContact CE1-O 3.3Å
561C89.1Confident87.6Confident0 Ų043.1 Ų43.10%020%0.196CC..EExtended strand (participates in β ladder)trans-72134.2176.7174.60000112.6R563 C564 R565 L566 C603 Q608 F610 G633C561-R563 PolarHBondContact O-N 2.88Å; C561-C564 WeakPolarHBondContact CB-SG 3.45Å; C561-C564 PolarHBondContact SG-N 3.22Å; C561-C564 VanDerWaalsContact SG-N 3.38Å; C561-C564 PolarHBondContact SG-SG 3.47Å; C561-R565 VanDerWaalsContact O-CA 3.23Å; C561-R565 WeakPolarHBondContact O-CA 3.09Å; C561-R565 WeakPolarHBondContact O-CD 3.32Å; C561-R565 PolarHBondContact O-N 3.5Å; C561-L566 PolarHBondContact N-O 2.91Å; C561-C603 HydrophobicContact CB-CB 4.18Å; C561-Q608 PolarHBondContact SG-OE1 2.99Å; C561-F610 HydrophobicContact CB-CE1 3.87Å; C561-F610 HydrophobicContact CB-CZ 3.66Å; C561-G633 WeakPolarHBondContact CA-O 3.42Å
562T90.5Very high87.4Confident49 Ų4942.3 Ų42.330%0.30119%0.192SC..THydrogen-bonded Turntrans-66-35.2-177.658.20000113.4R565 Q608 G633 I635T562-R565 PolarHBondContact O-NE 2.94Å; T562-R565 PolarHBondContact O-NH2 3.41Å; T562-Q608 PolarHBondContact OG1-NE2 2.91Å; T562-Q608 PolarHBondContact OG1-OE1 3.22Å; T562-G633 PolarHBondContact N-O 3.39Å; T562-G633 PolarHBondContact OG1-O 2.87Å; T562-I635 HydrophobicContact CG2-CD1 3.88Å; T562-I635 HydrophobicContact CG2-CG1 3.88Å
563R88.9Confident86.7Confident176 Ų17645 Ų4566%0.66421%0.208SC*.THydrogen-bonded Turntrans-81.6-60.1176.6-172.5-178.8-174.8-152.79.9113.2C561 C606 Q608C561-R563 PolarHBondContact O-N 2.88Å; R563-C606 PolarHBondContact NH1-O 2.91Å; R563-Q608 VanDerWaalsContact N-OE1 3.17Å
564C85.8Confident86.1Confident20 Ų2042.1 Ų42.114%0.13520%0.198CC..THydrogen-bonded Turntrans-86.2-9.6-170.467.20000114.9C561 L566 C603 R605 C606C561-C564 WeakPolarHBondContact CB-SG 3.45Å; C561-C564 PolarHBondContact SG-N 3.22Å; C561-C564 VanDerWaalsContact SG-N 3.38Å; C561-C564 PolarHBondContact SG-SG 3.47Å; C564-L566 PolarHBondContact O-N 2.93Å; C564-L566 WeakPolarHBondContact SG-CB 3.4Å; C564-C603 HydrophobicContact CB-CB 4.46Å; C564-C603 WeakPolarHBondContact CB-SG 3.34Å; C564-C603 WeakPolarHBondContact SG-CB 3.41Å; C564-C603 CovalentContact SG-SG 2.05Å; C564-C603 PolarHBondContact SG-SG 2.98Å; C564-R605 HydrophobicContact CB-CB 4.25Å; C564-R605 HydrophobicContact CB-CG 4.42Å; C564-R605 PolarHBondContact O-NH1 3.36Å; C564-C606 HydrophobicContact CB-CB 3.8Å; C564-C606 WeakPolarHBondContact CB-SG 3.37Å
565R84.2Confident84.7Confident110 Ų11041.9 Ų41.942%0.41520%0.201SC..  trans45.233-173.3-55.1-67.8168.9153.26.9113.2H560 C561 T562 A723H560-R565 PolarHBondContact NE2-NH1 3.32Å; C561-R565 VanDerWaalsContact O-CA 3.23Å; C561-R565 WeakPolarHBondContact O-CA 3.09Å; C561-R565 WeakPolarHBondContact O-CD 3.32Å; C561-R565 PolarHBondContact O-N 3.5Å; T562-R565 PolarHBondContact O-NE 2.94Å; T562-R565 PolarHBondContact O-NH2 3.41Å; R565-A723 HydrophobicContact CB-CB 3.69Å
566L78.6Confident82.7Confident43 Ų4344.2 Ų44.223%0.22523%0.226CC..  trans-78.4119.2166.1179.167000107.1H560 C561 C564 A604 R605H560-L566 WeakPolarHBondContact CA-O 3.16Å; C561-L566 PolarHBondContact N-O 2.91Å; C564-L566 PolarHBondContact O-N 2.93Å; C564-L566 WeakPolarHBondContact SG-CB 3.4Å; L566-A604 HydrophobicContact CD2-CB 4.19Å; L566-R605 HydrophobicContact CD2-CB 4.19Å
567S81.8Confident80.4Confident62 Ų6246.7 Ų46.743%0.43425%0.246SC..EExtended strand (participates in β ladder)trans-79.5142.8167.8-57.90000110L559L559-S567 CarbonylContact O-C 3.49Å; L559-S567 VanDerWaalsContact O-CA 3.25Å; L559-S567 WeakPolarHBondContact O-CA 3.43Å
568F83.2Confident78Confident49 Ų4953.9 Ų53.922%0.21527%0.274CS..EExtended strand (participates in β ladder)trans-150.6165.5178.565.3-76.9000109.2L559 W570 F610 C634L559-F568 HydrophobicContact CB-CD1 4.15Å; L559-F568 HydrophobicContact CB-CD2 4.39Å; L559-F568 HydrophobicContact CB-CE1 3.65Å; L559-F568 HydrophobicContact CB-CE2 3.95Å; L559-F568 HydrophobicContact CB-CG 4.49Å; L559-F568 HydrophobicContact CB-CZ 3.53Å; L559-F568 HydrophobicContact CD1-CE2 3.66Å; L559-F568 HydrophobicContact CD1-CZ 3.65Å; L559-F568 HydrophobicContact CG-CE2 4.34Å; L559-F568 HydrophobicContact CG-CZ 4.22Å; L559-F568 PolarHBondContact N-O 3.33Å; L559-F568 PolarHBondContact O-N 3.33Å; F568-W570 HydrophobicContact CE2-CE3 4.36Å; F568-F610 HydrophobicContact CD1-CE2 4.22Å; F568-F610 HydrophobicContact CE1-CD2 4.1Å; F568-F610 AromaticContact CE1-CE2 3.38Å; F568-F610 HydrophobicContact CE1-CE2 3.38Å; F568-F610 AromaticContact CE1-CZ 3.87Å; F568-F610 HydrophobicContact CE1-CZ 3.87Å; F568-F610 HydrophobicContact CE2-CD2 4.12Å; F568-F610 AromaticContact CE2-CE2 3.97Å; F568-F610 HydrophobicContact CE2-CE2 3.97Å; F568-F610 AromaticContact CZ-CD2 3.49Å; F568-F610 HydrophobicContact CZ-CD2 3.49Å; F568-F610 VanDerWaalsContact CZ-CD2 3.49Å; F568-F610 AromaticContact CZ-CE2 3.23Å; F568-F610 HydrophobicContact CZ-CE2 3.23Å; F568-F610 HydrophobicContact CZ-CZ 4.12Å; F568-C634 HydrophobicContact CE1-CB 4.1Å; F568-C634 HydrophobicContact CZ-CB 4.07Å
569Q85.4Confident75.7Confident58 Ų5854.7 Ų54.727%0.27128%0.281SS..EExtended strand (participates in β ladder)trans-110.4135.4179.6-172162.4-5.600110S556S556-Q569 PolarHBondContact OG-NE2 3.16Å
570W88.4Confident73.6Confident46 Ų4657.4 Ų57.417%0.17430%0.295CS..EExtended strand (participates in β ladder)trans-118.8160.6174-160.7-101.7000111.3S556 V557 L559 F568 F572 Y599 T601 L612S556-W570 WeakPolarHBondContact CA-O 3.3Å; S556-W570 PolarHBondContact OG-O 3.02Å; S556-W570 VanDerWaalsContact OG-O 3.05Å; V557-W570 PolarHBondContact N-O 2.98Å; V557-W570 PolarHBondContact O-N 3.4Å; L559-W570 HydrophobicContact CD1-CB 3.66Å; L559-W570 HydrophobicContact CD1-CG 4.36Å; L559-W570 HydrophobicContact CG-CB 4.29Å; F568-W570 HydrophobicContact CE2-CE3 4.36Å; W570-F572 AromaticContact CD1-CD1 3.89Å; W570-F572 AromaticContact CD1-CD2 3.92Å; W570-F572 AromaticContact CD1-CE1 3.69Å; W570-F572 AromaticContact CD1-CE2 3.73Å; W570-F572 AromaticContact CD1-CG 4Å; W570-F572 AromaticContact CD1-CZ 3.61Å; W570-F572 HydrophobicContact CG-CE2 4.5Å; W570-F572 HydrophobicContact CG-CZ 4.46Å; W570-F572 AromaticContact NE1-CE1 3.98Å; W570-Y599 AromaticContact CZ2-CD1 3.95Å; W570-Y599 HydrophobicContact CZ2-CD1 3.95Å; W570-Y599 AromaticContact CZ2-CD2 3.97Å; W570-Y599 HydrophobicContact CZ2-CD2 3.97Å; W570-Y599 AromaticContact CZ2-CG 3.56Å; W570-Y599 HydrophobicContact CZ2-CG 3.56Å; W570-Y599 AromaticContact NE1-CD2 3.55Å; W570-Y599 AromaticContact NE1-CE2 3.95Å; W570-T601 HydrophobicContact CH2-CG2 4.33Å; W570-T601 HydrophobicContact CZ3-CG2 4.16Å; W570-L612 HydrophobicContact CD2-CD1 3.45Å; W570-L612 VanDerWaalsContact CD2-CD1 3.45Å; W570-L612 HydrophobicContact CE3-CD1 3.75Å; W570-L612 HydrophobicContact CG-CD1 3.86Å; W570-L612 HydrophobicContact CH2-CD1 4.3Å; W570-L612 HydrophobicContact CZ2-CD1 4.06Å; W570-L612 HydrophobicContact CZ3-CD1 4.15Å
571L87.5Confident71.5Confident58 Ų5863.9 Ų63.930%0.30433%0.329SS..EExtended strand (participates in β ladder)trans-134.2108.2177.1-17171.2000109.1R554 T573R554-L571 HydrophobicContact CG-CD1 3.7Å; R554-L571 HydrophobicContact CG-CD2 4.49Å; R554-L571 HydrophobicContact CG-CG 4.28Å; L571-T573 HydrophobicContact CD2-CG2 4.39Å; L571-T573 HydrophobicContact CG-CG2 4.37Å
572F87.4Confident69.2Low0 Ų069.2 Ų69.20%036%0.358CS..EExtended strand (participates in β ladder)trans-84.5129.6171.2-59-85.2000109.4R554 L555 V557 W570 Y599 L612 F614 L629 L631R554-F572 WeakPolarHBondContact CA-O 3.38Å; L555-F572 HydrophobicContact CB-CB 4.35Å; L555-F572 HydrophobicContact CD2-CD2 4.33Å; L555-F572 PolarHBondContact N-O 2.76Å; L555-F572 PolarHBondContact O-N 3.02Å; V557-F572 HydrophobicContact CB-CE2 4.25Å; V557-F572 HydrophobicContact CG2-CD2 3.83Å; V557-F572 HydrophobicContact CG2-CE2 3.73Å; W570-F572 AromaticContact CD1-CD1 3.89Å; W570-F572 AromaticContact CD1-CD2 3.92Å; W570-F572 AromaticContact CD1-CE1 3.69Å; W570-F572 AromaticContact CD1-CE2 3.73Å; W570-F572 AromaticContact CD1-CG 4Å; W570-F572 AromaticContact CD1-CZ 3.61Å; W570-F572 HydrophobicContact CG-CE2 4.5Å; W570-F572 HydrophobicContact CG-CZ 4.46Å; W570-F572 AromaticContact NE1-CE1 3.98Å; F572-Y599 HydrophobicContact CD1-CD2 4.42Å; F572-Y599 HydrophobicContact CD1-CE2 4.33Å; F572-L612 HydrophobicContact CE1-CB 3.85Å; F572-L612 HydrophobicContact CZ-CB 4.12Å; F572-F614 HydrophobicContact CB-CB 3.83Å; F572-F614 HydrophobicContact CB-CD1 4.27Å; F572-F614 HydrophobicContact CB-CG 4.44Å; F572-F614 HydrophobicContact CD1-CB 3.62Å; F572-F614 HydrophobicContact CD2-CB 4.12Å; F572-F614 HydrophobicContact CE1-CB 4.19Å; F572-F614 HydrophobicContact CG-CB 3.58Å; F572-F614 HydrophobicContact CG-CG 4.46Å; F572-L629 HydrophobicContact CD2-CD2 3.99Å; F572-L629 HydrophobicContact CE2-CD2 3.5Å; F572-L629 VanDerWaalsContact CE2-CD2 3.5Å; F572-L629 HydrophobicContact CZ-CD2 3.8Å; F572-L631 HydrophobicContact CZ-CD2 4.09Å
573T75.5Confident67.2Low56 Ų5671.4 Ų71.434%0.34436%0.364SS..EExtended strand (participates in β ladder)trans-124.3142.5173.449.70000109.9R554 L571 Y599R554-T573 HydrophobicContact CG-CG2 4.42Å; L571-T573 HydrophobicContact CD2-CG2 4.39Å; L571-T573 HydrophobicContact CG-CG2 4.37Å; T573-Y599 PolarHBondContact OG1-OH 3.04Å
574F73Confident65.1Low23 Ų2370.8 Ų70.810%0.10137%0.374CS..PPolyproline II helixtrans-93.4160.9167.8-59.5-87.6000110Q552 R553 L592 L593 R594 S595 F614 S616Q552-F574 WeakPolarHBondContact O-CD2 3.32Å; Q552-F574 WeakPolarHBondContact O-CE2 3.43Å; R553-F574 WeakPolarHBondContact O-CD2 3.21Å; R553-F574 PolarHBondContact O-N 3.48Å; F574-L592 WeakPolarHBondContact CD1-O 3.42Å; F574-L593 WeakPolarHBondContact CE1-O 3.43Å; F574-R594 WeakPolarHBondContact CD1-O 3.3Å; F574-S595 VanDerWaalsContact CE1-N 3.33Å; F574-F614 HydrophobicContact CE1-CD1 4.43Å; F574-F614 AromaticContact CE2-CD1 3.59Å; F574-F614 HydrophobicContact CE2-CD1 3.59Å; F574-F614 AromaticContact CE2-CE1 3.65Å; F574-F614 HydrophobicContact CE2-CE1 3.65Å; F574-F614 AromaticContact CZ-CD1 3.29Å; F574-F614 HydrophobicContact CZ-CD1 3.29Å; F574-F614 AromaticContact CZ-CE1 3.52Å; F574-F614 HydrophobicContact CZ-CE1 3.52Å; F574-F614 HydrophobicContact CZ-CG 4.22Å; F574-S616 VanDerWaalsContact CZ-CB 3.4Å; F574-S616 WeakPolarHBondContact CZ-OG 3.39Å
575H56.9Low63.2Low102 Ų10272.7 Ų72.747%0.47238%0.382SS..PPolyproline II helixtrans-56160177.8-67.5-47.8000113.1L596H575-L596 PolarHBondContact CE1-O 2.72Å; H575-L596 WeakPolarHBondContact NE2-CB 3.38Å
576G50Low61.3Low50 Ų5071.7 Ų71.752%0.51539%0.39SS..PPolyproline II helixtrans-58.6151.2-176.900000113.7R578G576-R578 PolarHBondContact O-N 3.34Å
577A41.8Very low60Low56 Ų5674.7 Ų74.746%0.46341%0.407SS..G310 helixtrans-60.5-1.5-168.300000117.3A579A577-A579 PolarHBondContact O-N 2.94Å
578R40.6Very low58.6Low151 Ų15174 Ų7457%0.5740%0.399SS*.G310 helixtrans-71.5-8.1-173.3-69.2-178.5175.8160.6-4.2114.9S271 G576S271-R578 PolarHBondContact O-NH2 3.48Å; S271-R578 PolarHBondContact OG-NE 3.38Å; S271-R578 PolarHBondContact OG-NH1 3.13Å; G576-R578 PolarHBondContact O-N 3.34Å
579A41.2Very low57Low34 Ų3472.4 Ų72.428%0.28140%0.395SS..G310 helixtrans-106.6-8-173.500000115.1A577 N581 N582 L592A577-A579 PolarHBondContact O-N 2.94Å; A579-N581 PolarHBondContact O-N 2.93Å; A579-N582 PolarHBondContact O-N 3.37Å; A579-L592 HydrophobicContact CB-CD1 3.58Å; A579-L592 HydrophobicContact CB-CD2 3.41Å; A579-L592 VanDerWaalsContact CB-CD2 3.41Å; A579-L592 HydrophobicContact CB-CG 4.13Å; A579-L592 VanDerWaalsContact O-CD1 3.3Å; A579-L592 WeakPolarHBondContact O-CD1 3.33Å
580M45.8Very low55.3Low57 Ų5773.6 Ų73.628%0.28141%0.409SS..THydrogen-bonded Turntrans-736.6-177.6-74.4-169.1150.500114.9I551 F583 L593 I647I551-M580 HydrophobicContact CD1-CE 4.19Å; M580-F583 HydrophobicContact CB-CE2 4.35Å; M580-F583 HydrophobicContact CG-CE2 4.43Å; M580-F583 WeakPolarHBondContact O-CD2 3.02Å; M580-L593 HydrophobicContact CE-CD2 4.38Å; M580-I647 HydrophobicContact SD-CD1 4.33Å
581N45.2Very low53.8Low141 Ų14179.7 Ų79.775%0.75443%0.432SS*.THydrogen-bonded Turntrans-87.8-18.3174.4-65.520.4000112.7A579A579-N581 PolarHBondContact O-N 2.93Å
582N41.8Very low52.6Low113 Ų11378.3 Ų78.360%0.60443%0.425SS*.  trans-111.463.6-174-7028.8000111.3A579 N584A579-N582 PolarHBondContact O-N 3.37Å; N582-N584 PolarHBondContact O-N 2.81Å
583F48.6Very low52Low94 Ų9479.8 Ų79.841%0.41243%0.433SS..THydrogen-bonded Turntrans-75.8-4.9174.8-96.6-81.6000114.3M580 D585 A589M580-F583 HydrophobicContact CB-CE2 4.35Å; M580-F583 HydrophobicContact CG-CE2 4.43Å; M580-F583 WeakPolarHBondContact O-CD2 3.02Å; F583-D585 VanDerWaalsContact C-N 3.34Å; F583-D585 PolarHBondContact O-N 2.82Å; F583-A589 HydrophobicContact CD1-CB 4.13Å; F583-A589 HydrophobicContact CE1-CB 4.29Å
584N45.4Very low51.9Low164 Ų16480.7 Ų80.788%0.87743%0.43SS*.THydrogen-bonded Turntrans-77.2-13.5-173.2-61.26000114.2N582N582-N584 PolarHBondContact O-N 2.81Å
585D44Very low51.9Low59 Ų5979.6 Ų79.632%0.31643%0.425SS..  trans-104.1117.4168.5164.834.7000110.1F583 N587 T588 A589F583-D585 VanDerWaalsContact C-N 3.34Å; F583-D585 PolarHBondContact O-N 2.82Å; D585-N587 VanDerWaalsContact C-N 3.25Å; D585-N587 PolarHBondContact O-N 2.6Å; D585-N587 WeakPolarHBondContact OD1-CB 3.3Å; D585-N587 PolarHBondContact OD1-N 2.7Å; D585-N587 PolarHBondContact OD1-ND2 3.49Å; D585-T588 PolarHBondContact O-N 3.19Å; D585-T588 WeakPolarHBondContact OD2-CB 3.48Å; D585-T588 PolarHBondContact OD2-N 2.86Å; D585-T588 PolarHBondContact OD2-OG1 3.41Å; D585-A589 PolarHBondContact O-N 2.98Å
586P46Very low52.2Low89 Ų8976.6 Ų76.658%0.57841%0.412SS*.Hα-helixtrans-64.2-27.3178.926.3-34.2000113.1A589 C590P586-A589 PolarHBondContact O-N 3.2Å; P586-C590 WeakPolarHBondContact O-CB 3.13Å; P586-C590 PolarHBondContact O-N 3.34Å; P586-C590 PolarHBondContact O-SG 3.15Å; P586-C590 VanDerWaalsContact O-SG 3.33Å
587N50.9Low52.3Low107 Ų10778.1 Ų78.157%0.57241%0.413SS*.Hα-helixtrans-69.9-42.2176.8-62.8-72.7000111.3D585 C590 R591D585-N587 VanDerWaalsContact C-N 3.25Å; D585-N587 PolarHBondContact O-N 2.6Å; D585-N587 WeakPolarHBondContact OD1-CB 3.3Å; D585-N587 PolarHBondContact OD1-N 2.7Å; D585-N587 PolarHBondContact OD1-ND2 3.49Å; N587-C590 PolarHBondContact O-N 3.01Å; N587-R591 WeakPolarHBondContact O-CG 3.42Å; N587-R591 PolarHBondContact O-N 3.46Å; N587-R591 VanDerWaalsContact O-N 3.11Å
588T52.3Low53Low46 Ų4678 Ų7828%0.28241%0.408SS..Hα-helixtrans-60-50.1170.8-69.40000110.6D585 C590 R591 L592D585-T588 PolarHBondContact O-N 3.19Å; D585-T588 WeakPolarHBondContact OD2-CB 3.48Å; D585-T588 PolarHBondContact OD2-N 2.86Å; D585-T588 PolarHBondContact OD2-OG1 3.41Å; T588-C590 VanDerWaalsContact C-N 3.32Å; T588-C590 PolarHBondContact O-N 3.42Å; T588-R591 PolarHBondContact O-N 2.94Å; T588-L592 HydrophobicContact CG2-CD1 3.83Å; T588-L592 HydrophobicContact CG2-CG 4.13Å; T588-L592 WeakPolarHBondContact O-CG 3.34Å; T588-L592 PolarHBondContact O-N 3.13Å
589A49.6Very low54.3Low16 Ų1673.2 Ų73.213%0.13239%0.39CS..Hα-helixtrans-54.9-45.8178.400000112.5F583 D585 P586 R591 L592 L593F583-A589 HydrophobicContact CD1-CB 4.13Å; F583-A589 HydrophobicContact CE1-CB 4.29Å; D585-A589 PolarHBondContact O-N 2.98Å; P586-A589 PolarHBondContact O-N 3.2Å; A589-R591 VanDerWaalsContact C-N 3.33Å; A589-R591 PolarHBondContact O-N 3.24Å; A589-L592 PolarHBondContact O-N 3.49Å; A589-L593 PolarHBondContact O-N 3.43Å; A589-L593 VanDerWaalsContact O-N 3.08Å
590C50Low55.9Low83 Ų8376.2 Ų76.256%0.56141%0.405SS*.Hα-helixtrans-63-32.5175.9-74.30000113.9P586 N587 T588 R594P586-C590 WeakPolarHBondContact O-CB 3.13Å; P586-C590 PolarHBondContact O-N 3.34Å; P586-C590 PolarHBondContact O-SG 3.15Å; P586-C590 VanDerWaalsContact O-SG 3.33Å; N587-C590 PolarHBondContact O-N 3.01Å; T588-C590 VanDerWaalsContact C-N 3.32Å; T588-C590 PolarHBondContact O-N 3.42Å; C590-R594 WeakPolarHBondContact O-CB 3.42Å
591R57.2Low57.7Low174 Ų17475.6 Ų75.666%0.65740%0.404SS*.Hα-helixtrans-75-34.8174.6-71.4172.8179.8-173.20.2112.4N587 T588 A589 R594 L596N587-R591 WeakPolarHBondContact O-CG 3.42Å; N587-R591 PolarHBondContact O-N 3.46Å; N587-R591 VanDerWaalsContact O-N 3.11Å; T588-R591 PolarHBondContact O-N 2.94Å; A589-R591 VanDerWaalsContact C-N 3.33Å; A589-R591 PolarHBondContact O-N 3.24Å; R591-R594 PolarHBondContact O-N 3.07Å; R591-L596 HydrophobicContact CB-CD1 4.5Å
592L60.9Low59.7Low29 Ų2973.7 Ų73.715%0.15239%0.391CS..Hα-helixtrans-75.5-30.5-179.4-64-178000113.4F574 A579 T588 A589 R594F574-L592 WeakPolarHBondContact CD1-O 3.42Å; A579-L592 HydrophobicContact CB-CD1 3.58Å; A579-L592 HydrophobicContact CB-CD2 3.41Å; A579-L592 VanDerWaalsContact CB-CD2 3.41Å; A579-L592 HydrophobicContact CB-CG 4.13Å; A579-L592 VanDerWaalsContact O-CD1 3.3Å; A579-L592 WeakPolarHBondContact O-CD1 3.33Å; T588-L592 HydrophobicContact CG2-CD1 3.83Å; T588-L592 HydrophobicContact CG2-CG 4.13Å; T588-L592 WeakPolarHBondContact O-CG 3.34Å; T588-L592 PolarHBondContact O-N 3.13Å; A589-L592 PolarHBondContact O-N 3.49Å; L592-R594 VanDerWaalsContact C-N 3.25Å; L592-R594 PolarHBondContact O-N 3.39Å
593L74.3Confident61.9Low31 Ų3168.3 Ų68.316%0.16236%0.362CS..THydrogen-bonded Turntrans-89.222.7173.1-58.1-178.5000112.7I551 F574 M580 A589 Q615 S616I551-L593 HydrophobicContact CD1-CD2 4.47Å; I551-L593 HydrophobicContact CG2-CD2 3.83Å; F574-L593 WeakPolarHBondContact CE1-O 3.43Å; M580-L593 HydrophobicContact CE-CD2 4.38Å; A589-L593 PolarHBondContact O-N 3.43Å; A589-L593 VanDerWaalsContact O-N 3.08Å; L593-Q615 CarbonylContact O-C 3.59Å; L593-Q615 VanDerWaalsContact O-CA 3.32Å; L593-Q615 WeakPolarHBondContact O-CA 3.47Å; L593-S616 PolarHBondContact O-N 2.9Å
594R75.3Confident63.5Low75 Ų7567.8 Ų67.828%0.28338%0.375SS..BIsolated β-bridgetrans-125.4131.7175.7-173.1174174.8171.11.9111.1F574 C590 R591 L592 L596 L613F574-R594 WeakPolarHBondContact CD1-O 3.3Å; C590-R594 WeakPolarHBondContact O-CB 3.42Å; R591-R594 PolarHBondContact O-N 3.07Å; L592-R594 VanDerWaalsContact C-N 3.25Å; L592-R594 PolarHBondContact O-N 3.39Å; R594-L596 HydrophobicContact CB-CD1 4.34Å; R594-L596 HydrophobicContact CB-CG 4.2Å; R594-L596 HydrophobicContact CG-CD1 4.47Å; R594-L596 HydrophobicContact CG-CD2 3.98Å; R594-L596 HydrophobicContact CG-CG 3.97Å; R594-L596 PolarHBondContact O-N 3.32Å; R594-L613 HydrophobicContact CG-CD1 3.77Å; R594-L613 HydrophobicContact CG-CD2 4.42Å; R594-L613 HydrophobicContact CG-CG 4.33Å; R594-L613 VanDerWaalsContact NE-CD1 3.34Å
595S72.8Confident65.3Low0 Ų066.6 Ų66.60%036%0.358CS..  trans-67.9117.8173.267.30000108.7F574 L613 F614F574-S595 VanDerWaalsContact CE1-N 3.33Å; S595-L613 VanDerWaalsContact O-CD1 3.23Å; S595-L613 WeakPolarHBondContact O-CD1 3.45Å; S595-F614 PolarHBondContact N-O 3.13Å; S595-F614 PolarHBondContact OG-N 2.91Å; S595-F614 PolarHBondContact OG-O 3.17Å
596L61.7Low67.5Low40 Ų4065 Ų6521%0.20935%0.351CS..SBendtrans-134.6140.8-171.1-73.3175.7000111.4H575 R591 R594 P598H575-L596 PolarHBondContact CE1-O 2.72Å; H575-L596 WeakPolarHBondContact NE2-CB 3.38Å; R591-L596 HydrophobicContact CB-CD1 4.5Å; R594-L596 HydrophobicContact CB-CD1 4.34Å; R594-L596 HydrophobicContact CB-CG 4.2Å; R594-L596 HydrophobicContact CG-CD1 4.47Å; R594-L596 HydrophobicContact CG-CD2 3.98Å; R594-L596 HydrophobicContact CG-CG 3.97Å; R594-L596 PolarHBondContact O-N 3.32Å; L596-P598 HydrophobicContact CD2-CG 4.03Å
597P52.6Low69.6Low82 Ų8267.2 Ų67.253%0.53235%0.354SS..SBendcis-67.2159.7-1.830.6-36.9000112.7Y599P597-Y599 PolarHBondContact O-N 2.74Å
598P56.7Low71.4Confident54 Ų5464.5 Ų64.535%0.35134%0.338SS..  trans-60.5121.8170-16.230.9000108.4L596 T600 L613L596-P598 HydrophobicContact CD2-CG 4.03Å; P598-T600 PolarHBondContact O-N 3.3Å; P598-L613 HydrophobicContact CB-CD1 3.98Å; P598-L613 HydrophobicContact CG-CD1 4.19Å
599Y67.4Low73.2Confident49 Ų4969.1 Ų69.119%0.19235%0.354CS..EExtended strand (participates in β ladder)trans-83.7111.9-169.7-51.3-80.5000110.6W570 F572 T573 P597 L612W570-Y599 AromaticContact CZ2-CD1 3.95Å; W570-Y599 HydrophobicContact CZ2-CD1 3.95Å; W570-Y599 AromaticContact CZ2-CD2 3.97Å; W570-Y599 HydrophobicContact CZ2-CD2 3.97Å; W570-Y599 AromaticContact CZ2-CG 3.56Å; W570-Y599 HydrophobicContact CZ2-CG 3.56Å; W570-Y599 AromaticContact NE1-CD2 3.55Å; W570-Y599 AromaticContact NE1-CE2 3.95Å; F572-Y599 HydrophobicContact CD1-CD2 4.42Å; F572-Y599 HydrophobicContact CD1-CE2 4.33Å; T573-Y599 PolarHBondContact OG1-OH 3.04Å; P597-Y599 PolarHBondContact O-N 2.74Å; Y599-L612 PolarHBondContact N-O 2.96Å; Y599-L612 PolarHBondContact O-N 3.27Å
600T75.9Confident75.1Confident97 Ų9768.6 Ų68.660%0.59535%0.349SS*.EExtended strand (participates in β ladder)trans-90.1132.5166.251.50000109.8P598 F610P598-T600 PolarHBondContact O-N 3.3Å; T600-F610 WeakPolarHBondContact CA-O 3.47Å
601T82.6Confident76.9Confident44 Ų4466.3 Ų66.327%0.2733%0.334SS..EExtended strand (participates in β ladder)trans-156.9-165.5180-173.90000109.2W570 K609 F610 L612W570-T601 HydrophobicContact CH2-CG2 4.33Å; W570-T601 HydrophobicContact CZ3-CG2 4.16Å; T601-K609 CarbonylContact O-C 3.59Å; T601-K609 WeakPolarHBondContact O-CA 3.22Å; T601-F610 HydrophobicContact CG2-CB 4.01Å; T601-F610 HydrophobicContact CG2-CD2 3.8Å; T601-F610 HydrophobicContact CG2-CG 4.36Å; T601-F610 PolarHBondContact N-O 3.49Å; T601-F610 PolarHBondContact O-N 3.14Å; T601-L612 HydrophobicContact CG2-CD1 3.74Å; T601-L612 HydrophobicContact CG2-CG 4.4Å
602H88.3Confident78.4Confident101 Ų10158 Ų5847%0.46830%0.303SS..EExtended strand (participates in β ladder)trans-150.8157.8-176.858.2-100000114.8A604 H607 Q608H602-A604 PolarHBondContact O-N 2.87Å; H602-H607 AromaticContact CD2-ND1 3.87Å; H602-Q608 CarbonylContact C-O 3.45Å; H602-Q608 VanDerWaalsContact CA-O 3.23Å; H602-Q608 WeakPolarHBondContact CA-O 3.24Å
603C87.5Confident79.8Confident1 Ų157 Ų571%0.00730%0.297CS..  trans-65.2115.3170.6171.10000110.7C561 C564 R605 C606 H607 Q608 F610C561-C603 HydrophobicContact CB-CB 4.18Å; C564-C603 HydrophobicContact CB-CB 4.46Å; C564-C603 WeakPolarHBondContact CB-SG 3.34Å; C564-C603 WeakPolarHBondContact SG-CB 3.41Å; C564-C603 CovalentContact SG-SG 2.05Å; C564-C603 PolarHBondContact SG-SG 2.98Å; C603-R605 PolarHBondContact O-N 3.16Å; C603-R605 PolarHBondContact SG-N 2.93Å; C603-C606 VanDerWaalsContact CB-SG 3.58Å; C603-C606 PolarHBondContact O-N 3.17Å; C603-C606 PolarHBondContact SG-N 2.87Å; C603-C606 VanDerWaalsContact SG-N 3.4Å; C603-C606 VanDerWaalsContact SG-SG 3.66Å; C603-H607 WeakPolarHBondContact O-CA 3.31Å; C603-H607 PolarHBondContact O-N 3.08Å; C603-Q608 PolarHBondContact N-O 3.05Å; C603-F610 VanDerWaalsContact CA-CZ 3.45Å; C603-F610 HydrophobicContact CB-CE1 3.95Å; C603-F610 HydrophobicContact CB-CZ 3.55Å; C603-F610 VanDerWaalsContact N-CZ 3.3Å
604A81.6Confident80.5Confident83 Ų8355.5 Ų55.569%0.68629%0.289SS*.THydrogen-bonded Turntrans-60.50.4174.900000116L566 H602L566-A604 HydrophobicContact CD2-CB 4.19Å; H602-A604 PolarHBondContact O-N 2.87Å
605R84.7Confident81.2Confident138 Ų13855.6 Ų55.652%0.52129%0.293SS..THydrogen-bonded Turntrans-116-17.1175.4-177.1-173.2-68.8160.2-3.8114.1C564 L566 C603C564-R605 HydrophobicContact CB-CB 4.25Å; C564-R605 HydrophobicContact CB-CG 4.42Å; C564-R605 PolarHBondContact O-NH1 3.36Å; L566-R605 HydrophobicContact CD2-CB 4.19Å; C603-R605 PolarHBondContact O-N 3.16Å; C603-R605 PolarHBondContact SG-N 2.93Å
606C89.8Confident82Confident25 Ų2555.8 Ų55.817%0.16929%0.294CS..THydrogen-bonded Turntrans-148.54.9-176.380.50000115.5R563 C564 C603 Q608R563-C606 PolarHBondContact NH1-O 2.91Å; C564-C606 HydrophobicContact CB-CB 3.8Å; C564-C606 WeakPolarHBondContact CB-SG 3.37Å; C603-C606 VanDerWaalsContact CB-SG 3.58Å; C603-C606 PolarHBondContact O-N 3.17Å; C603-C606 PolarHBondContact SG-N 2.87Å; C603-C606 VanDerWaalsContact SG-N 3.4Å; C603-C606 VanDerWaalsContact SG-SG 3.66Å; C606-Q608 PolarHBondContact O-N 3.43Å
607H89.6Confident83.4Confident137 Ų13755.1 Ų55.163%0.63429%0.293SS*.  trans54.116.7177.9-48.4-82.2000115.7H602 C603 K609H602-H607 AromaticContact CD2-ND1 3.87Å; C603-H607 WeakPolarHBondContact O-CA 3.31Å; C603-H607 PolarHBondContact O-N 3.08Å; H607-K609 PolarHBondContact O-N 3.18Å; H607-K609 VanDerWaalsContact O-N 3.15Å
608Q89.5Confident85.2Confident50 Ų5054.8 Ų54.823%0.23429%0.287CS..  trans-58.3120.5167.5-178.2-179.418.400108.8C561 T562 R563 H602 C603 C606 F610 G633C561-Q608 PolarHBondContact SG-OE1 2.99Å; T562-Q608 PolarHBondContact OG1-NE2 2.91Å; T562-Q608 PolarHBondContact OG1-OE1 3.22Å; R563-Q608 VanDerWaalsContact N-OE1 3.17Å; H602-Q608 CarbonylContact C-O 3.45Å; H602-Q608 VanDerWaalsContact CA-O 3.23Å; H602-Q608 WeakPolarHBondContact CA-O 3.24Å; C603-Q608 PolarHBondContact N-O 3.05Å; C606-Q608 PolarHBondContact O-N 3.43Å; Q608-F610 WeakPolarHBondContact O-CD1 3.31Å; Q608-F610 WeakPolarHBondContact O-CE1 2.97Å; Q608-G633 PolarHBondContact OE1-O 3.29Å
609K89.9Confident86.9Confident143 Ų14352.2 Ų52.262%0.62227%0.27SS*.EExtended strand (participates in β ladder)trans-58.9137.2174.2-173.4179.2179.8-176.40110.3T601 H607T601-K609 CarbonylContact O-C 3.59Å; T601-K609 WeakPolarHBondContact O-CA 3.22Å; H607-K609 PolarHBondContact O-N 3.18Å; H607-K609 VanDerWaalsContact O-N 3.15Å
610F89.5Confident88Confident4 Ų453.1 Ų53.12%0.01828%0.275CS..EExtended strand (participates in β ladder)trans-110.4148.6168.4-52.2-25.1000109.7C561 F568 T600 T601 C603 Q608 L612 E632 G633 C634C561-F610 HydrophobicContact CB-CE1 3.87Å; C561-F610 HydrophobicContact CB-CZ 3.66Å; F568-F610 HydrophobicContact CD1-CE2 4.22Å; F568-F610 HydrophobicContact CE1-CD2 4.1Å; F568-F610 AromaticContact CE1-CE2 3.38Å; F568-F610 HydrophobicContact CE1-CE2 3.38Å; F568-F610 AromaticContact CE1-CZ 3.87Å; F568-F610 HydrophobicContact CE1-CZ 3.87Å; F568-F610 HydrophobicContact CE2-CD2 4.12Å; F568-F610 AromaticContact CE2-CE2 3.97Å; F568-F610 HydrophobicContact CE2-CE2 3.97Å; F568-F610 AromaticContact CZ-CD2 3.49Å; F568-F610 HydrophobicContact CZ-CD2 3.49Å; F568-F610 VanDerWaalsContact CZ-CD2 3.49Å; F568-F610 AromaticContact CZ-CE2 3.23Å; F568-F610 HydrophobicContact CZ-CE2 3.23Å; F568-F610 HydrophobicContact CZ-CZ 4.12Å; T600-F610 WeakPolarHBondContact CA-O 3.47Å; T601-F610 HydrophobicContact CG2-CB 4.01Å; T601-F610 HydrophobicContact CG2-CD2 3.8Å; T601-F610 HydrophobicContact CG2-CG 4.36Å; T601-F610 PolarHBondContact N-O 3.49Å; T601-F610 PolarHBondContact O-N 3.14Å; C603-F610 VanDerWaalsContact CA-CZ 3.45Å; C603-F610 HydrophobicContact CB-CE1 3.95Å; C603-F610 HydrophobicContact CB-CZ 3.55Å; C603-F610 VanDerWaalsContact N-CZ 3.3Å; Q608-F610 WeakPolarHBondContact O-CD1 3.31Å; Q608-F610 WeakPolarHBondContact O-CE1 2.97Å; F610-L612 HydrophobicContact CB-CD2 3.98Å; F610-L612 HydrophobicContact CB-CG 4.17Å; F610-E632 VanDerWaalsContact CA-O 3.25Å; F610-E632 WeakPolarHBondContact CA-O 3.39Å; F610-G633 WeakPolarHBondContact CE1-O 3.33Å; F610-C634 HydrophobicContact CD1-CB 4.34Å; F610-C634 HydrophobicContact CE1-CB 4.42Å; F610-C634 HydrophobicContact CG-CB 4.47Å
611S88.1Confident88.6Confident36 Ų3651.7 Ų51.725%0.25227%0.274SS..EExtended strand (participates in β ladder)trans-121.7120.4164.1-1670000107.1L631 E632S611-L631 WeakPolarHBondContact O-CA 3.43Å; S611-E632 VanDerWaalsContact CB-OE2 3.28Å; S611-E632 WeakPolarHBondContact CB-OE2 3.33Å; S611-E632 PolarHBondContact N-O 3.46Å; S611-E632 PolarHBondContact O-N 3.34Å
612L89Confident88.9Confident0 Ų058.9 Ų58.90%030%0.302CS..EExtended strand (participates in β ladder)trans-121.7115.6-171.3-49.9176.8000109.8L559 W570 F572 Y599 T601 F610 L631 C634L559-L612 HydrophobicContact CD1-CD1 4.37Å; L559-L612 HydrophobicContact CD1-CD2 3.89Å; W570-L612 HydrophobicContact CD2-CD1 3.45Å; W570-L612 VanDerWaalsContact CD2-CD1 3.45Å; W570-L612 HydrophobicContact CE3-CD1 3.75Å; W570-L612 HydrophobicContact CG-CD1 3.86Å; W570-L612 HydrophobicContact CH2-CD1 4.3Å; W570-L612 HydrophobicContact CZ2-CD1 4.06Å; W570-L612 HydrophobicContact CZ3-CD1 4.15Å; F572-L612 HydrophobicContact CE1-CB 3.85Å; F572-L612 HydrophobicContact CZ-CB 4.12Å; Y599-L612 PolarHBondContact N-O 2.96Å; Y599-L612 PolarHBondContact O-N 3.27Å; T601-L612 HydrophobicContact CG2-CD1 3.74Å; T601-L612 HydrophobicContact CG2-CG 4.4Å; F610-L612 HydrophobicContact CB-CD2 3.98Å; F610-L612 HydrophobicContact CB-CG 4.17Å; L612-L631 HydrophobicContact CD2-CD2 3.99Å; L612-C634 WeakPolarHBondContact CD2-SG 3.33Å
613L88.6Confident89.1Confident7 Ų757 Ų574%0.03730%0.295CS..EExtended strand (participates in β ladder)trans-139.5133.7178.1-172.279.8000111.3L528 R594 S595 P598 L629 H630L528-L613 HydrophobicContact CD2-CD2 4.4Å; R594-L613 HydrophobicContact CG-CD1 3.77Å; R594-L613 HydrophobicContact CG-CD2 4.42Å; R594-L613 HydrophobicContact CG-CG 4.33Å; R594-L613 VanDerWaalsContact NE-CD1 3.34Å; S595-L613 VanDerWaalsContact O-CD1 3.23Å; S595-L613 WeakPolarHBondContact O-CD1 3.45Å; P598-L613 HydrophobicContact CB-CD1 3.98Å; P598-L613 HydrophobicContact CG-CD1 4.19Å; L613-L629 CarbonylContact O-C 3.55Å; L613-L629 WeakPolarHBondContact O-CA 3.3Å; L613-H630 HydrophobicContact CB-CB 4.25Å; L613-H630 HydrophobicContact CD2-CB 4.32Å; L613-H630 PolarHBondContact N-O 2.83Å; L613-H630 VanDerWaalsContact N-O 3.08Å; L613-H630 PolarHBondContact O-N 2.8Å
614F90.6Very high89.4Confident0 Ų059.5 Ų59.50%031%0.309CS..EExtended strand (participates in β ladder)trans-115.4125.4167.4-178.6-128.9000110L536 Q552 L555 F572 F574 S595 T628 L629L536-F614 HydrophobicContact CD2-CE2 4.25Å; L536-F614 HydrophobicContact CD2-CZ 4.22Å; Q552-F614 HydrophobicContact CB-CE1 4.02Å; Q552-F614 HydrophobicContact CB-CZ 4.29Å; Q552-F614 HydrophobicContact CG-CE1 3.92Å; Q552-F614 HydrophobicContact CG-CZ 4.35Å; L555-F614 HydrophobicContact CB-CD1 4.13Å; L555-F614 HydrophobicContact CB-CE1 4.12Å; L555-F614 HydrophobicContact CD2-CD1 3.69Å; L555-F614 HydrophobicContact CD2-CD2 3.8Å; L555-F614 HydrophobicContact CD2-CE1 3.68Å; L555-F614 HydrophobicContact CD2-CE2 3.76Å; L555-F614 HydrophobicContact CD2-CG 3.79Å; L555-F614 HydrophobicContact CD2-CZ 3.73Å; L555-F614 HydrophobicContact CG-CE1 4.46Å; F572-F614 HydrophobicContact CB-CB 3.83Å; F572-F614 HydrophobicContact CB-CD1 4.27Å; F572-F614 HydrophobicContact CB-CG 4.44Å; F572-F614 HydrophobicContact CD1-CB 3.62Å; F572-F614 HydrophobicContact CD2-CB 4.12Å; F572-F614 HydrophobicContact CE1-CB 4.19Å; F572-F614 HydrophobicContact CG-CB 3.58Å; F572-F614 HydrophobicContact CG-CG 4.46Å; F574-F614 HydrophobicContact CE1-CD1 4.43Å; F574-F614 AromaticContact CE2-CD1 3.59Å; F574-F614 HydrophobicContact CE2-CD1 3.59Å; F574-F614 AromaticContact CE2-CE1 3.65Å; F574-F614 HydrophobicContact CE2-CE1 3.65Å; F574-F614 AromaticContact CZ-CD1 3.29Å; F574-F614 HydrophobicContact CZ-CD1 3.29Å; F574-F614 AromaticContact CZ-CE1 3.52Å; F574-F614 HydrophobicContact CZ-CE1 3.52Å; F574-F614 HydrophobicContact CZ-CG 4.22Å; S595-F614 PolarHBondContact N-O 3.13Å; S595-F614 PolarHBondContact OG-N 2.91Å; S595-F614 PolarHBondContact OG-O 3.17Å; F614-T628 WeakPolarHBondContact CD2-O 3.46Å; F614-L629 HydrophobicContact CB-CD2 3.84Å; F614-L629 HydrophobicContact CD2-CD2 3.63Å; F614-L629 HydrophobicContact CD2-CG 3.89Å; F614-L629 HydrophobicContact CG-CD2 4Å
615Q89.2Confident89.9Confident76 Ų7656.6 Ų56.636%0.35528%0.281SS..EExtended strand (participates in β ladder)trans-106.5112.5170.9-178.2168.9-36.600108.3L593 G627 T628L593-Q615 CarbonylContact O-C 3.59Å; L593-Q615 VanDerWaalsContact O-CA 3.32Å; L593-Q615 WeakPolarHBondContact O-CA 3.47Å; Q615-G627 CarbonylContact O-C 3.44Å; Q615-G627 WeakPolarHBondContact O-CA 3.47Å; Q615-T628 PolarHBondContact N-O 3.38Å; Q615-T628 PolarHBondContact O-N 2.85Å
616S90.3Very high90.3Very high4 Ų450 Ų503%0.02826%0.256CS..EExtended strand (participates in β ladder)trans-64.4153.5178.1-125.20000110.9Q552 F574 L593Q552-S616 PolarHBondContact O-OG 3.48Å; F574-S616 VanDerWaalsContact CZ-CB 3.4Å; F574-S616 WeakPolarHBondContact CZ-OG 3.39Å; L593-S616 PolarHBondContact O-N 2.9Å
617S89.6Confident90.5Very high27 Ų2748.8 Ų48.819%0.18925%0.248CC..  trans-126.7150.3166.2-63.70000109.2A619 N625 V626S617-A619 PolarHBondContact O-N 2.88Å; S617-N625 VanDerWaalsContact CB-ND2 3.32Å; S617-N625 WeakPolarHBondContact CB-ND2 3.14Å; S617-N625 PolarHBondContact OG-ND2 2.73Å; S617-N625 VanDerWaalsContact OG-ND2 3.14Å; S617-V626 PolarHBondContact N-O 3.35Å
618L90.1Very high90.6Very high75 Ų7543.3 Ų43.339%0.39322%0.224SC..EExtended strand (participates in β ladder)trans-83.4101.2177.5179.7159.2000107.8T549 I551 H620T549-L618 HydrophobicContact CG2-CD1 4.29Å; T549-L618 HydrophobicContact CG2-CD2 3.59Å; T549-L618 HydrophobicContact CG2-CG 4.18Å; I551-L618 HydrophobicContact CD1-CD1 4.4Å; I551-L618 HydrophobicContact CG1-CB 4.36Å; I551-L618 HydrophobicContact CG1-CG 4.34Å; L618-H620 HydrophobicContact CD2-CB 4.47Å
619A92.5Very high90.8Very high0 Ų040.9 Ų40.90%021%0.213CC..EExtended strand (participates in β ladder)trans-78.4149.5174.300000110.1L541 T549 Y550 S617 D623 V626L541-A619 HydrophobicContact CD2-CB 3.72Å; T549-A619 CarbonylContact C-O 3.59Å; T549-A619 WeakPolarHBondContact CA-O 3.37Å; Y550-A619 HydrophobicContact CD1-CB 4.37Å; Y550-A619 PolarHBondContact N-O 3.49Å; Y550-A619 PolarHBondContact O-N 3.06Å; S617-A619 PolarHBondContact O-N 2.88Å; A619-D623 CarbonylContact C-O 3.52Å; A619-D623 WeakPolarHBondContact CA-O 3.39Å; A619-V626 HydrophobicContact CB-CG2 4.34Å
620H92Very high90.8Very high67 Ų6735.2 Ų35.231%0.3119%0.189SC..EExtended strand (participates in β ladder)trans-148.8-170.8179.357101.1000110.7T549 L618 F622 D623T549-H620 HydrophobicContact CG2-CB 4.5Å; L618-H620 HydrophobicContact CD2-CB 4.47Å; H620-F622 PolarHBondContact ND1-N 2.92Å; H620-F622 PolarHBondContact O-N 3.23Å; H620-D623 PolarHBondContact N-O 3.1Å; H620-D623 WeakPolarHBondContact NE2-CB 3.42Å
621A88.3Confident90.9Very high68 Ų6835.1 Ų35.156%0.56219%0.188SC*.SBendtrans-64.7-10-17800000115
622F89.3Confident91Very high194 Ų19438.3 Ų38.385%0.85120%0.199SC*.SBendtrans-125.3-19-176.9-53.7-69.5000114.5H620H620-F622 PolarHBondContact ND1-N 2.92Å; H620-F622 PolarHBondContact O-N 3.23Å
623D91.8Very high91Very high63 Ų6338.9 Ų38.934%0.33721%0.205SC..  trans-120.9126.2167.2-173.66.3000109.8A619 H620 N625A619-D623 CarbonylContact C-O 3.52Å; A619-D623 WeakPolarHBondContact CA-O 3.39Å; H620-D623 PolarHBondContact N-O 3.1Å; H620-D623 WeakPolarHBondContact NE2-CB 3.42Å; D623-N625 WeakPolarHBondContact OD1-CB 3.19Å; D623-N625 PolarHBondContact OD1-N 2.72Å
624N92.6Very high91.1Very high53 Ų5338.6 Ų38.628%0.28320%0.203SC..  trans-102.58.917977.4-35.1000113.7L537 M538 L541 V626L537-N624 WeakPolarHBondContact CA-O 3.45Å; M538-N624 PolarHBondContact N-O 3.23Å; M538-N624 WeakPolarHBondContact O-CB 3.26Å; M538-N624 PolarHBondContact O-ND2 3.31Å; L541-N624 HydrophobicContact CB-CB 3.96Å; L541-N624 HydrophobicContact CD2-CB 4.37Å; N624-V626 PolarHBondContact O-N 2.97Å
625N93.6Very high91.2Very high21 Ų2140.5 Ų40.511%0.11221%0.213CC..EExtended strand (participates in β ladder)trans-69119.9169.7171.741.5000111.3L537 S617 D623 G627L537-N625 HydrophobicContact CD2-CB 3.95Å; S617-N625 VanDerWaalsContact CB-ND2 3.32Å; S617-N625 WeakPolarHBondContact CB-ND2 3.14Å; S617-N625 PolarHBondContact OG-ND2 2.73Å; S617-N625 VanDerWaalsContact OG-ND2 3.14Å; D623-N625 WeakPolarHBondContact OD1-CB 3.19Å; D623-N625 PolarHBondContact OD1-N 2.72Å; N625-G627 PolarHBondContact OD1-N 3.49Å; N625-G627 PolarHBondContact OD1-O 3.29Å
626V92.7Very high91.3Very high0 Ų036.9 Ų36.90%020%0.196CC..EExtended strand (participates in β ladder)trans-99.8-15.1-177.8-1790000111.7L536 M538 Y550 Q552 S617 A619 N624L536-V626 HydrophobicContact CD2-CB 4.36Å; L536-V626 HydrophobicContact CD2-CG1 4.22Å; L536-V626 HydrophobicContact CG-CB 4.25Å; L536-V626 PolarHBondContact O-N 2.76Å; M538-V626 HydrophobicContact CB-CG2 4.08Å; M538-V626 HydrophobicContact CG-CG2 3.59Å; M538-V626 HydrophobicContact SD-CG2 3.54Å; M538-V626 VanDerWaalsContact SD-CG2 3.54Å; Y550-V626 HydrophobicContact CE1-CG1 4.01Å; Y550-V626 HydrophobicContact CE1-CG2 4.49Å; Q552-V626 HydrophobicContact CB-CG1 3.56Å; Q552-V626 HydrophobicContact CG-CG1 4.21Å; S617-V626 PolarHBondContact N-O 3.35Å; A619-V626 HydrophobicContact CB-CG2 4.34Å; N624-V626 PolarHBondContact O-N 2.97Å
627G92.6Very high91.1Very high0 Ų037.3 Ų37.30%020%0.198CC..EExtended strand (participates in β ladder)trans153.7179.7176.700000113.9L536 Q615 N625L536-G627 PolarHBondContact N-O 2.88Å; Q615-G627 CarbonylContact O-C 3.44Å; Q615-G627 WeakPolarHBondContact O-CA 3.47Å; N625-G627 PolarHBondContact OD1-N 3.49Å; N625-G627 PolarHBondContact OD1-O 3.29Å
628T93.2Very high91.1Very high21 Ų2137 Ų3713%0.12920%0.195CC..EExtended strand (participates in β ladder)trans-121.2128.4176.8-57.10000110.2T533 F614 Q615 H630T533-T628 HydrophobicContact CG2-CG2 3.33Å; F614-T628 WeakPolarHBondContact CD2-O 3.46Å; Q615-T628 PolarHBondContact N-O 3.38Å; Q615-T628 PolarHBondContact O-N 2.85Å; T628-H630 WeakPolarHBondContact CG2-NE2 3.49Å; T628-H630 PolarHBondContact O-CD2 3.32Å
629L92.7Very high91.1Very high0 Ų033.5 Ų33.50%018%0.176CC..EExtended strand (participates in β ladder)trans-89.3114169.6-70.8164000108T533 Q534 L555 V557 F572 L613 F614 L631 A636 L688T533-L629 CarbonylContact C-O 3.58Å; T533-L629 VanDerWaalsContact CA-O 3.27Å; T533-L629 WeakPolarHBondContact CA-O 3.41Å; Q534-L629 HydrophobicContact CB-CB 4.5Å; Q534-L629 PolarHBondContact N-O 3.42Å; Q534-L629 PolarHBondContact O-N 2.85Å; L555-L629 HydrophobicContact CD2-CD2 4.11Å; V557-L629 HydrophobicContact CG1-CD1 4.34Å; V557-L629 HydrophobicContact CG2-CD1 4.41Å; V557-L629 HydrophobicContact CG2-CD2 4.39Å; F572-L629 HydrophobicContact CD2-CD2 3.99Å; F572-L629 HydrophobicContact CE2-CD2 3.5Å; F572-L629 VanDerWaalsContact CE2-CD2 3.5Å; F572-L629 HydrophobicContact CZ-CD2 3.8Å; L613-L629 CarbonylContact O-C 3.55Å; L613-L629 WeakPolarHBondContact O-CA 3.3Å; F614-L629 HydrophobicContact CB-CD2 3.84Å; F614-L629 HydrophobicContact CD2-CD2 3.63Å; F614-L629 HydrophobicContact CD2-CG 3.89Å; F614-L629 HydrophobicContact CG-CD2 4Å; L629-L631 HydrophobicContact CB-CD1 4.25Å; L629-L631 HydrophobicContact CB-CD2 4.38Å; L629-L631 HydrophobicContact CB-CG 4.08Å; L629-A636 HydrophobicContact CD1-CB 4.03Å; L629-L688 HydrophobicContact CD1-CD2 3.63Å
630H91.1Very high90.8Very high24 Ų2433.6 Ų33.611%0.11118%0.177CC..EExtended strand (participates in β ladder)trans-97.7106.2171.9-52.4-102.5000106.9L528 L613 T628L528-H630 PolarHBondContact O-ND1 2.79Å; L613-H630 HydrophobicContact CB-CB 4.25Å; L613-H630 HydrophobicContact CD2-CB 4.32Å; L613-H630 PolarHBondContact N-O 2.83Å; L613-H630 VanDerWaalsContact N-O 3.08Å; L613-H630 PolarHBondContact O-N 2.8Å; T628-H630 WeakPolarHBondContact CG2-NE2 3.49Å; T628-H630 PolarHBondContact O-CD2 3.32Å
631L91Very high90.5Very high1 Ų130.7 Ų30.71%0.00516%0.164CC..EExtended strand (participates in β ladder)trans-119.7143.1-171.9-55.7177000111.1T530 G532 L559 F572 S611 L612 L629 C634 A636T530-L631 WeakPolarHBondContact CB-O 3.28Å; T530-L631 PolarHBondContact OG1-O 3.3Å; G532-L631 WeakPolarHBondContact CA-O 3.38Å; L559-L631 HydrophobicContact CD2-CD1 3.95Å; F572-L631 HydrophobicContact CZ-CD2 4.09Å; S611-L631 WeakPolarHBondContact O-CA 3.43Å; L612-L631 HydrophobicContact CD2-CD2 3.99Å; L629-L631 HydrophobicContact CB-CD1 4.25Å; L629-L631 HydrophobicContact CB-CD2 4.38Å; L629-L631 HydrophobicContact CB-CG 4.08Å; L631-C634 WeakPolarHBondContact CB-O 3.43Å; L631-A636 HydrophobicContact CD1-CB 3.89Å
632E90.3Very high90.3Very high104 Ų10431.4 Ų31.449%0.48615%0.154SC..EExtended strand (participates in β ladder)trans-133139.8175-161.5-169.6165.800109.3F610 S611 C634F610-E632 VanDerWaalsContact CA-O 3.25Å; F610-E632 WeakPolarHBondContact CA-O 3.39Å; S611-E632 VanDerWaalsContact CB-OE2 3.28Å; S611-E632 WeakPolarHBondContact CB-OE2 3.33Å; S611-E632 PolarHBondContact N-O 3.46Å; S611-E632 PolarHBondContact O-N 3.34Å; E632-C634 PolarHBondContact O-N 3.07Å
633G89.5Confident90Very high11 Ų1124.3 Ų24.311%0.11312%0.124CC..SBendtrans69.4-11.1-177.600000116.2C561 T562 Q608 F610C561-G633 WeakPolarHBondContact CA-O 3.42Å; T562-G633 PolarHBondContact N-O 3.39Å; T562-G633 PolarHBondContact OG1-O 2.87Å; Q608-G633 PolarHBondContact OE1-O 3.29Å; F610-G633 WeakPolarHBondContact CE1-O 3.33Å
634C90.5Very high89.9Confident1 Ų121.3 Ų21.31%0.00711%0.108CC..EExtended strand (participates in β ladder)trans-139.1166.5173.767.40000112.4H560 F568 F610 L612 L631 E632H560-C634 CarbonylContact O-C 3.56Å; H560-C634 WeakPolarHBondContact O-CA 3.29Å; H560-C634 VanDerWaalsContact O-CB 3.24Å; H560-C634 WeakPolarHBondContact O-CB 3.45Å; F568-C634 HydrophobicContact CE1-CB 4.1Å; F568-C634 HydrophobicContact CZ-CB 4.07Å; F610-C634 HydrophobicContact CD1-CB 4.34Å; F610-C634 HydrophobicContact CE1-CB 4.42Å; F610-C634 HydrophobicContact CG-CB 4.47Å; L612-C634 WeakPolarHBondContact CD2-SG 3.33Å; L631-C634 WeakPolarHBondContact CB-O 3.43Å; E632-C634 PolarHBondContact O-N 3.07Å
635I91.1Very high89.7Confident40 Ų4020.4 Ų20.421%0.20510%0.103CC..EExtended strand (participates in β ladder)trans-128.1147.9174.4-69.4170.8000108.2L559 H560 T562L559-I635 CarbonylContact C-O 3.54Å; L559-I635 VanDerWaalsContact CA-O 3.29Å; L559-I635 WeakPolarHBondContact CA-O 3.37Å; H560-I635 PolarHBondContact N-O 2.96Å; H560-I635 PolarHBondContact O-N 3.45Å; T562-I635 HydrophobicContact CG2-CD1 3.88Å; T562-I635 HydrophobicContact CG2-CG1 3.88Å
636A91.6Very high89.6Confident0 Ų019.4 Ų19.40%010%0.098CC..EExtended strand (participates in β ladder)trans-85.8131.6172.200000112.4Q534 V557 L559 L629 L631 L688Q534-A636 PolarHBondContact NE2-O 3.33Å; V557-A636 HydrophobicContact CG1-CB 3.55Å; L559-A636 HydrophobicContact CD2-CB 3.62Å; L629-A636 HydrophobicContact CD1-CB 4.03Å; L631-A636 HydrophobicContact CD1-CB 3.89Å; A636-L688 HydrophobicContact CB-CD1 3.7Å; A636-L688 HydrophobicContact CB-CD2 4.31Å
637D87.8Confident89.5Confident14 Ų1420 Ų208%0.07510%0.101CC..EExtended strand (participates in β ladder)trans-93.8-47.2180-68.6-23.1000112.2S558 H560 N725S558-D637 PolarHBondContact O-N 3.38Å; H560-D637 IonicContact CE1-OD1 2.68Å; H560-D637 PolarHBondContact CE1-OD1 3.25Å; H560-D637 IonicContact CG-OD1 2.83Å; H560-D637 IonicContact ND1-OD1 2.73Å; H560-D637 PolarHBondContact ND1-OD1 2.91Å; H560-D637 IonicContact ND1-OD2 3.66Å; H560-D637 PolarHBondContact ND1-OD2 2.89Å; D637-N725 WeakPolarHBondContact OD2-CB 3.27Å; D637-N725 PolarHBondContact OD2-ND2 2.87Å
638D88.2Confident89.5Confident21 Ų2120 Ų2011%0.11210%0.101CC..EExtended strand (participates in β ladder)trans-162.6159.9-166.7-17941000111.6S558 R751 L758S558-D638 PolarHBondContact N-O 2.91Å; D638-R751 IonicContact OD1-CZ 2.76Å; D638-R751 IonicContact OD1-NH1 2.73Å; D638-R751 PolarHBondContact OD1-NH1 3.43Å; D638-R751 IonicContact OD1-NH2 3.19Å; D638-R751 PolarHBondContact OD1-NH2 3.48Å; D638-R751 IonicContact OD2-CZ 2.6Å; D638-R751 IonicContact OD2-NH1 3.13Å; D638-R751 PolarHBondContact OD2-NH1 3.31Å; D638-R751 IonicContact OD2-NH2 3.35Å; D638-R751 PolarHBondContact OD2-NH2 3.02Å; D638-L758 HydrophobicContact CB-CD1 4.22Å; D638-L758 WeakPolarHBondContact OD2-CD1 3.43Å
639V89.6Confident89.5Confident1 Ų122 Ų221%0.00611%0.11CC..  trans-126.7100.9-176.8175.40000110.1L536 L555 V557 P641 F686 L688L536-V639 HydrophobicContact CD1-CG2 3.84Å; L555-V639 HydrophobicContact CD1-CG1 3.5Å; V557-V639 HydrophobicContact CG1-CG2 4.28Å; V557-V639 HydrophobicContact CG2-CG2 4.37Å; V639-P641 WeakPolarHBondContact O-CD 3.38Å; V639-F686 HydrophobicContact CB-CB 3.99Å; V639-F686 HydrophobicContact CB-CD2 3.88Å; V639-F686 HydrophobicContact CB-CG 4.01Å; V639-F686 HydrophobicContact CG1-CB 4.4Å; V639-F686 HydrophobicContact CG1-CD1 4.41Å; V639-F686 HydrophobicContact CG1-CD2 3.46Å; V639-F686 VanDerWaalsContact CG1-CD2 3.46Å; V639-F686 HydrophobicContact CG1-CE2 3.71Å; V639-F686 HydrophobicContact CG1-CG 3.85Å; V639-F686 HydrophobicContact CG1-CZ 4.28Å; V639-L688 HydrophobicContact CG2-CD1 4.22Å; V639-L688 HydrophobicContact CG2-CD2 4.29Å; V639-L688 HydrophobicContact CG2-CG 4.33Å
640P87.2Confident89.5Confident1 Ų122 Ų221%0.00611%0.11CC..  trans-58.3116.6171.6-30.238.6000112.7S556 Q643 S644S556-P640 WeakPolarHBondContact O-CD 3.44Å; P640-Q643 HydrophobicContact CB-CB 4.39Å; P640-S644 PolarHBondContact O-OG 3.38Å
641P86.1Confident89.6Confident6 Ų624 Ų244%0.03913%0.125CC..SBendtrans-75.1-37.1-174.932.3-37.6000112V639 Q643 S644 L662 F664 F683 F686V639-P641 WeakPolarHBondContact O-CD 3.38Å; P641-Q643 PolarHBondContact O-N 3.25Å; P641-S644 PolarHBondContact O-N 2.83Å; P641-S644 VanDerWaalsContact O-N 3.1Å; P641-L662 CarbonylContact C-O 3.51Å; P641-L662 HydrophobicContact CB-CB 3.99Å; P641-L662 WeakPolarHBondContact CB-O 3.34Å; P641-L662 WeakPolarHBondContact O-CB 3.31Å; P641-F664 HydrophobicContact CB-CD1 4.27Å; P641-F664 HydrophobicContact CB-CE1 3.8Å; P641-F664 HydrophobicContact CB-CZ 3.97Å; P641-F664 HydrophobicContact CG-CD1 4.17Å; P641-F664 HydrophobicContact CG-CD2 4.03Å; P641-F664 HydrophobicContact CG-CE1 3.8Å; P641-F664 HydrophobicContact CG-CE2 3.66Å; P641-F664 HydrophobicContact CG-CG 4.28Å; P641-F664 HydrophobicContact CG-CZ 3.55Å; P641-F683 HydrophobicContact CB-CZ 4.18Å; P641-F686 HydrophobicContact CB-CD2 4.35Å; P641-F686 HydrophobicContact CB-CE2 3.95Å
642K84.5Confident89.5Confident83 Ų8325.8 Ų25.836%0.36114%0.142SC..THydrogen-bonded Turntrans-67.5-20-175.7-68.2-172.5178.9-171.20114.7L662 D663K642-L662 WeakPolarHBondContact CA-O 3.36Å; K642-L662 VanDerWaalsContact CG-O 3.27Å; K642-L662 WeakPolarHBondContact CG-O 3.28Å; K642-L662 PolarHBondContact N-O 3.5Å; K642-D663 WeakPolarHBondContact CE-OD2 3.41Å; K642-D663 IonicContact NZ-OD2 3.74Å; K642-D663 PolarHBondContact NZ-OD2 3.34Å
643Q82.1Confident89.5Confident46 Ų4622.3 Ų22.322%0.21513%0.129CC..THydrogen-bonded Turntrans-1010.9-179.4-64160.8-11.400112.1R554 P640 P641 C754 C755R554-Q643 PolarHBondContact NE-O 3.49Å; P640-Q643 HydrophobicContact CB-CB 4.39Å; P641-Q643 PolarHBondContact O-N 3.25Å; Q643-C754 PolarHBondContact NE2-O 2.86Å; Q643-C755 PolarHBondContact NE2-O 2.96Å; Q643-C755 PolarHBondContact OE1-O 3.06Å
644S89Confident89.5Confident0 Ų029.1 Ų29.10%016%0.156CC..  trans-115.5134.2-177.1-58.60000109.9R554 S556 P640 P641 L662R554-S644 CarbonylContact O-C 3.55Å; R554-S644 VanDerWaalsContact O-CA 3.22Å; R554-S644 WeakPolarHBondContact O-CA 3.27Å; R554-S644 WeakPolarHBondContact O-CB 3.3Å; S556-S644 PolarHBondContact N-OG 3.23Å; P640-S644 PolarHBondContact O-OG 3.38Å; P641-S644 PolarHBondContact O-N 2.83Å; P641-S644 VanDerWaalsContact O-N 3.1Å; S644-L662 WeakPolarHBondContact O-CD1 3.28Å; S644-L662 WeakPolarHBondContact O-CG 3.39Å
645D89.8Confident89.3Confident34 Ų3432 Ų3218%0.18217%0.172CC..EExtended strand (participates in β ladder)trans-125.5151.3-176.5-53.3-51.2000110.7Q552 R553 R554 V659 T660 G661Q552-D645 PolarHBondContact NE2-O 3.2Å; R553-D645 PolarHBondContact N-O 3.33Å; R554-D645 HydrophobicContact CB-CB 4.15Å; R554-D645 WeakPolarHBondContact CD-OD2 3.49Å; R554-D645 PolarHBondContact N-O 3.17Å; R554-D645 PolarHBondContact O-N 3.34Å; R554-D645 VanDerWaalsContact O-O 3.08Å; D645-V659 WeakPolarHBondContact CA-O 3.4Å; D645-T660 HydrophobicContact CB-CG2 4.13Å; D645-T660 WeakPolarHBondContact OD1-CA 3.48Å; D645-T660 WeakPolarHBondContact OD1-CB 3.45Å; D645-T660 WeakPolarHBondContact OD1-CG2 3.5Å; D645-G661 PolarHBondContact OD1-N 3.48Å
646G90.5Very high89.2Confident0 Ų033.6 Ų33.60%019%0.186CC..EExtended strand (participates in β ladder)trans-144.1-174.7177.600000113.2I551 V659I551-G646 CarbonylContact O-C 3.55Å; I551-G646 WeakPolarHBondContact O-CA 3.23Å; G646-V659 PolarHBondContact N-O 3.22Å; G646-V659 VanDerWaalsContact O-CG2 3.31Å; G646-V659 WeakPolarHBondContact O-CG2 3.35Å; G646-V659 PolarHBondContact O-N 3.24Å
647I91.3Very high89.1Confident13 Ų1333.7 Ų33.77%0.06719%0.187CC..EExtended strand (participates in β ladder)trans-125.1132.2179.3-68.9173.7000108.2Y550 I551 M580 S656 L658Y550-I647 CarbonylContact C-O 3.52Å; Y550-I647 WeakPolarHBondContact CA-O 3.23Å; I551-I647 PolarHBondContact N-O 3Å; I551-I647 PolarHBondContact O-N 3.01Å; M580-I647 HydrophobicContact SD-CD1 4.33Å; I647-S656 VanDerWaalsContact CG2-CB 3.49Å; I647-L658 HydrophobicContact CG1-CD1 4.21Å
648I93.1Very high89.3Confident0 Ų037.2 Ų37.20%021%0.205CC..EExtended strand (participates in β ladder)trans-96.9133.5164.2-65.2178.1000108.5A547 T549 Y550 V657 V659 L681A547-I648 HydrophobicContact CB-CD1 4.49Å; A547-I648 HydrophobicContact CB-CG2 3.5Å; A547-I648 VanDerWaalsContact CB-CG2 3.5Å; T549-I648 CarbonylContact O-C 3.5Å; T549-I648 VanDerWaalsContact O-CA 3.28Å; T549-I648 WeakPolarHBondContact O-CA 3.37Å; Y550-I648 HydrophobicContact CD2-CG1 4.17Å; I648-V657 HydrophobicContact CB-CB 4.46Å; I648-V657 PolarHBondContact N-O 2.83Å; I648-V657 PolarHBondContact O-N 3.32Å; I648-V659 HydrophobicContact CD1-CG1 3.71Å; I648-V659 HydrophobicContact CD1-CG2 4.44Å; I648-V659 HydrophobicContact CG1-CG1 4.05Å; I648-V659 HydrophobicContact CG1-CG2 4.04Å; I648-L681 HydrophobicContact CD1-CB 4.24Å; I648-L681 HydrophobicContact CD1-CD2 4.01Å; I648-L681 HydrophobicContact CD1-CG 4.22Å; I648-L681 HydrophobicContact CG1-CD2 4.19Å
649L92.5Very high89.4Confident62 Ų6236.2 Ų36.233%0.32520%0.2SC..EExtended strand (participates in β ladder)trans-83.2127.3167.9-168.568.5000110.2G548 T549 F654G548-L649 PolarHBondContact N-O 3.38Å; T549-L649 PolarHBondContact O-N 3.13Å; T549-L649 WeakPolarHBondContact OG1-CB 3.4Å; L649-F654 WeakPolarHBondContact CD1-O 3.22Å
650C92.8Very high89.4Confident0 Ų038.6 Ų38.60%022%0.215CC..EExtended strand (participates in β ladder)trans-85.4116.8179.4-173.10000112.2K546 G652 C653 F654 N655 V657 C672 C675 T679K546-C650 CarbonylContact O-C 3.58Å; K546-C650 VanDerWaalsContact O-CA 3.26Å; K546-C650 WeakPolarHBondContact O-CA 3.46Å; C650-G652 PolarHBondContact O-N 3.05Å; C650-G652 VanDerWaalsContact O-N 3.14Å; C650-G652 PolarHBondContact SG-N 3.06Å; C650-C653 PolarHBondContact O-N 3.37Å; C650-F654 WeakPolarHBondContact O-CA 3.39Å; C650-F654 PolarHBondContact O-N 3.24Å; C650-N655 WeakPolarHBondContact CB-O 3.39Å; C650-N655 PolarHBondContact N-O 3.46Å; C650-V657 HydrophobicContact CB-CG2 4.15Å; C650-C672 HydrophobicContact CB-CB 4.05Å; C650-C675 VanDerWaalsContact SG-SG 3.63Å; C650-T679 HydrophobicContact CB-CG2 4.06Å
651T93.2Very high89.2Confident67 Ų6739.7 Ų39.741%0.41123%0.226SC..THydrogen-bonded Turntrans-71.3-2.6175.958.30000114.2K546 G548K546-T651 WeakPolarHBondContact CA-OG1 3.5Å; K546-T651 PolarHBondContact O-N 3.17Å; K546-T651 PolarHBondContact O-OG1 3.17Å; G548-T651 VanDerWaalsContact CA-CG2 3.43Å
652G88.6Confident89.2Confident37 Ų3739.4 Ų39.438%0.38122%0.224SC..THydrogen-bonded Turntrans-85.8-20.2174.500000114.6C650C650-G652 PolarHBondContact O-N 3.05Å; C650-G652 VanDerWaalsContact O-N 3.14Å; C650-G652 PolarHBondContact SG-N 3.06Å
653C90.3Very high89.3Confident31 Ų3137.7 Ų37.721%0.20922%0.218CC..THydrogen-bonded Turntrans-165.720.3-179.463.50000114.4C650 N655 C672 C675C650-C653 PolarHBondContact O-N 3.37Å; C653-N655 PolarHBondContact O-N 3.39Å; C653-N655 PolarHBondContact O-ND2 3.24Å; C653-C672 VanDerWaalsContact SG-SG 3.61Å; C653-C675 HydrophobicContact CB-CB 3.99Å; C653-C675 PolarHBondContact SG-SG 2.91Å
654F89.1Confident89.4Confident154 Ų15435.8 Ų35.868%0.67521%0.209SC*.SBendtrans51.914.3-179.9-55.9-78.1000116.8L649 C650L649-F654 WeakPolarHBondContact CD1-O 3.22Å; C650-F654 WeakPolarHBondContact O-CA 3.39Å; C650-F654 PolarHBondContact O-N 3.24Å
655N86.5Confident88.7Confident62 Ų6238 Ų3833%0.33223%0.233SC..  trans-80.3148.2175.8-87.5-93.6000112.2C650 C653 N674C650-N655 WeakPolarHBondContact CB-O 3.39Å; C650-N655 PolarHBondContact N-O 3.46Å; C653-N655 PolarHBondContact O-N 3.39Å; C653-N655 PolarHBondContact O-ND2 3.24Å; N655-N674 HydrophobicContact CB-CB 4.18Å; N655-N674 PolarHBondContact ND2-OD1 2.76Å
656S89Confident88.4Confident74 Ų7438.9 Ų38.952%0.51724%0.242SC..EExtended strand (participates in β ladder)trans-77.5134.8175.448.20000111.7I647I647-S656 VanDerWaalsContact CG2-CB 3.49Å
657V90.6Very high88.4Confident1 Ų142.6 Ų42.61%0.00627%0.266CS..EExtended strand (participates in β ladder)trans-118.5110.4177.4-174.20000108.5I648 C650 V659 R670 C672 T679I648-V657 HydrophobicContact CB-CB 4.46Å; I648-V657 PolarHBondContact N-O 2.83Å; I648-V657 PolarHBondContact O-N 3.32Å; C650-V657 HydrophobicContact CB-CG2 4.15Å; V657-V659 PolarHBondContact O-N 3.37Å; V657-R670 HydrophobicContact CG1-CB 3.7Å; V657-R670 HydrophobicContact CG1-CG 4.36Å; V657-C672 HydrophobicContact CG2-CB 3.85Å; V657-T679 HydrophobicContact CG2-CG2 4.47Å
658L90.6Very high88.4Confident89 Ų8943.2 Ų43.247%0.46627%0.269SS..EExtended strand (participates in β ladder)trans-68.4126.6179.2-172.674.7000110.5I647 T660I647-L658 HydrophobicContact CG1-CD1 4.21Å; L658-T660 HydrophobicContact CD2-CG2 3.79Å; L658-T660 HydrophobicContact CG-CG2 3.86Å
659V90.1Very high88.4Confident0 Ų046.6 Ų46.60%029%0.289CS..EExtended strand (participates in β ladder)trans-115.2116.6174.4-77.10000110.1Y550 D645 G646 I648 V657 L662 L668 R670 L681Y550-V659 HydrophobicContact CD2-CG2 4.21Å; Y550-V659 HydrophobicContact CE2-CG2 3.71Å; D645-V659 WeakPolarHBondContact CA-O 3.4Å; G646-V659 PolarHBondContact N-O 3.22Å; G646-V659 VanDerWaalsContact O-CG2 3.31Å; G646-V659 WeakPolarHBondContact O-CG2 3.35Å; G646-V659 PolarHBondContact O-N 3.24Å; I648-V659 HydrophobicContact CD1-CG1 3.71Å; I648-V659 HydrophobicContact CD1-CG2 4.44Å; I648-V659 HydrophobicContact CG1-CG1 4.05Å; I648-V659 HydrophobicContact CG1-CG2 4.04Å; V657-V659 PolarHBondContact O-N 3.37Å; V659-L662 HydrophobicContact CG2-CD2 4.49Å; V659-L668 HydrophobicContact CB-CD2 3.83Å; V659-L668 HydrophobicContact CG1-CD2 4.08Å; V659-L668 HydrophobicContact CG1-CG 4.49Å; V659-R670 HydrophobicContact CG1-CG 3.98Å; V659-L681 HydrophobicContact CG2-CD2 4.35Å
660T89.7Confident88.3Confident51 Ų5147.9 Ų47.931%0.31329%0.29SS..  trans-121.8150.3-176.559.90000111.7D645 L658D645-T660 HydrophobicContact CB-CG2 4.13Å; D645-T660 WeakPolarHBondContact OD1-CA 3.48Å; D645-T660 WeakPolarHBondContact OD1-CB 3.45Å; D645-T660 WeakPolarHBondContact OD1-CG2 3.5Å; L658-T660 HydrophobicContact CD2-CG2 3.79Å; L658-T660 HydrophobicContact CG-CG2 3.86Å
661G83.5Confident88.4Confident23 Ų2355.9 Ų55.924%0.23732%0.32CS..SBendtrans65.654.6178.700000112.8D645D645-G661 PolarHBondContact OD1-N 3.48Å
662L87.2Confident88.2Confident1 Ų152.8 Ų52.81%0.00530%0.301CS..  trans-60.3143.3177.2-52.1166.1000110.3P641 K642 S644 V659 L668 L681 F683 F686P641-L662 CarbonylContact C-O 3.51Å; P641-L662 HydrophobicContact CB-CB 3.99Å; P641-L662 WeakPolarHBondContact CB-O 3.34Å; P641-L662 WeakPolarHBondContact O-CB 3.31Å; K642-L662 WeakPolarHBondContact CA-O 3.36Å; K642-L662 VanDerWaalsContact CG-O 3.27Å; K642-L662 WeakPolarHBondContact CG-O 3.28Å; K642-L662 PolarHBondContact N-O 3.5Å; S644-L662 WeakPolarHBondContact O-CD1 3.28Å; S644-L662 WeakPolarHBondContact O-CG 3.39Å; V659-L662 HydrophobicContact CG2-CD2 4.49Å; L662-L668 HydrophobicContact CD2-CD2 3.72Å; L662-L681 HydrophobicContact CD2-CD1 4.27Å; L662-F683 HydrophobicContact CB-CE1 4.08Å; L662-F683 HydrophobicContact CB-CZ 3.98Å; L662-F686 HydrophobicContact CD1-CZ 4.26Å
663D84.9Confident88.3Confident46 Ų4660 Ų6025%0.24632%0.322CS..  trans-140.8155172.6-155.1-10.9000110.2K642K642-D663 WeakPolarHBondContact CE-OD2 3.41Å; K642-D663 IonicContact NZ-OD2 3.74Å; K642-D663 PolarHBondContact NZ-OD2 3.34Å
664F84.2Confident88.2Confident6 Ų663.3 Ų63.33%0.02634%0.338CS..THydrogen-bonded Turntrans-88.4123.8-165.5-65.5-45.1000112.9P641 S666 F683 F686 R780 E789P641-F664 HydrophobicContact CB-CD1 4.27Å; P641-F664 HydrophobicContact CB-CE1 3.8Å; P641-F664 HydrophobicContact CB-CZ 3.97Å; P641-F664 HydrophobicContact CG-CD1 4.17Å; P641-F664 HydrophobicContact CG-CD2 4.03Å; P641-F664 HydrophobicContact CG-CE1 3.8Å; P641-F664 HydrophobicContact CG-CE2 3.66Å; P641-F664 HydrophobicContact CG-CG 4.28Å; P641-F664 HydrophobicContact CG-CZ 3.55Å; F664-S666 VanDerWaalsContact C-N 3.33Å; F664-F683 HydrophobicContact CD1-CD2 4.19Å; F664-F683 AromaticContact CD1-CE2 3.62Å; F664-F683 HydrophobicContact CD1-CE2 3.62Å; F664-F683 AromaticContact CD1-CZ 3.84Å; F664-F683 HydrophobicContact CD1-CZ 3.84Å; F664-F683 HydrophobicContact CE1-CD2 4.36Å; F664-F683 AromaticContact CE1-CE2 3.56Å; F664-F683 HydrophobicContact CE1-CE2 3.56Å; F664-F683 AromaticContact CE1-CZ 4Å; F664-F683 HydrophobicContact CE1-CZ 4Å; F664-F686 AromaticContact CE1-CD2 3.75Å; F664-F686 HydrophobicContact CE1-CD2 3.75Å; F664-F686 HydrophobicContact CE1-CE2 4.4Å; F664-F686 HydrophobicContact CE1-CG 4.41Å; F664-F686 HydrophobicContact CZ-CD2 4.09Å; F664-R780 PolarHBondContact O-NH1 3.4Å; F664-E789 WeakPolarHBondContact CD2-OE1 3.43Å
665G76Confident88.3Confident47 Ų4757.9 Ų57.949%0.48532%0.319SS..THydrogen-bonded Turntrans73.223.6177.400000114.1F683G665-F683 PolarHBondContact N-O 2.9Å
666S83.3Confident88.5Confident53 Ų5361 Ų6137%0.37133%0.331SS..SBendtrans-126128.2169.357.10000109.4F664 L668F664-S666 VanDerWaalsContact C-N 3.33Å; S666-L668 PolarHBondContact O-N 3.1Å
667P89.4Confident88.6Confident78 Ų7859.1 Ų59.151%0.50632%0.318SS..  trans-68116.9179.926-33.6000111.3F544 T669 E682F544-P667 HydrophobicContact CE1-CB 3.69Å; F544-P667 HydrophobicContact CZ-CB 3.56Å; P667-T669 PolarHBondContact O-N 2.88Å; P667-E682 HydrophobicContact CB-CB 4.42Å
668L92.1Very high88.8Confident26 Ų2663 Ų6314%0.13634%0.338CS..EExtended strand (participates in β ladder)trans-85.9104.4176.6-179.260000110.3V659 L662 S666 G680 L681V659-L668 HydrophobicContact CB-CD2 3.83Å; V659-L668 HydrophobicContact CG1-CD2 4.08Å; V659-L668 HydrophobicContact CG1-CG 4.49Å; L662-L668 HydrophobicContact CD2-CD2 3.72Å; S666-L668 PolarHBondContact O-N 3.1Å; L668-G680 WeakPolarHBondContact O-CA 3.33Å; L668-L681 PolarHBondContact N-O 2.97Å; L668-L681 PolarHBondContact O-N 3.14Å; L668-L681 VanDerWaalsContact O-N 3.15Å
669T92Very high88.9Confident70 Ų7058.7 Ų58.743%0.42932%0.316SS..EExtended strand (participates in β ladder)trans-92.5140.7176.748.40000112.6F544 P667 L678F544-T669 HydrophobicContact CE2-CG2 3.81Å; F544-T669 HydrophobicContact CZ-CG2 4.25Å; P667-T669 PolarHBondContact O-N 2.88Å; T669-L678 HydrophobicContact CG2-CD1 4.11Å
670R92.3Very high89Confident90 Ų9058.7 Ų58.734%0.3432%0.316SS..EExtended strand (participates in β ladder)trans-140.7151.8165.6-66.4-64179.3-102.14109V657 V659 T679V657-R670 HydrophobicContact CG1-CB 3.7Å; V657-R670 HydrophobicContact CG1-CG 4.36Å; V659-R670 HydrophobicContact CG1-CG 3.98Å; R670-T679 PolarHBondContact N-O 3.44Å; R670-T679 CarbonylContact O-C 3.59Å; R670-T679 PolarHBondContact O-N 3.02Å; R670-T679 PolarHBondContact O-OG1 3.3Å
671R93.2Very high89.2Confident168 Ų16856.3 Ų56.363%0.63430%0.301SS*.EExtended strand (participates in β ladder)trans-90.2140.7164.6-69.6-177.5179.5-87.75.1108.5F673 H676 S677R671-F673 PolarHBondContact O-N 3.38Å; R671-H676 PolarHBondContact NH1-O 3.33Å; R671-H676 VanDerWaalsContact NH1-O 3.07Å; R671-S677 WeakPolarHBondContact CA-O 3.47Å
672C90.6Very high89.7Confident1 Ų157.5 Ų57.51%0.00730%0.3CS..  trans-67.6127.9168.8-178.70000109.4C650 C653 V657 N674 H676 S677 T679C650-C672 HydrophobicContact CB-CB 4.05Å; C653-C672 VanDerWaalsContact SG-SG 3.61Å; V657-C672 HydrophobicContact CG2-CB 3.85Å; C672-N674 PolarHBondContact O-N 3.06Å; C672-H676 WeakPolarHBondContact O-CA 3.48Å; C672-H676 PolarHBondContact O-N 2.82Å; C672-S677 PolarHBondContact N-O 3.42Å; C672-T679 HydrophobicContact CB-CG2 4.32Å
673F89.4Confident90Very high188 Ų18857.6 Ų57.683%0.82530%0.301SS*.THydrogen-bonded Turntrans-65.8-15.4-177.7-71.9-78000114.5R671R671-F673 PolarHBondContact O-N 3.38Å
674N87.7Confident90.1Very high102 Ų10257.6 Ų57.655%0.54531%0.305SS..THydrogen-bonded Turntrans-104.2-28.5-175.6-170.7119.7000113.6N655 C672N655-N674 HydrophobicContact CB-CB 4.18Å; N655-N674 PolarHBondContact ND2-OD1 2.76Å; C672-N674 PolarHBondContact O-N 3.06Å
675C92.1Very high90.3Very high39 Ų3958.3 Ų58.326%0.26431%0.308SS..THydrogen-bonded Turntrans-127.66.5-179.368.40000113.9C650 C653 S677C650-C675 VanDerWaalsContact SG-SG 3.63Å; C653-C675 HydrophobicContact CB-CB 3.99Å; C653-C675 PolarHBondContact SG-SG 2.91Å; C675-S677 PolarHBondContact O-N 2.97Å
676H91.4Very high90.9Very high127 Ų12756.8 Ų56.859%0.58829%0.288SS*.  trans55-1.8-179.8-57.5150.5000117.2R671 C672R671-H676 PolarHBondContact NH1-O 3.33Å; R671-H676 VanDerWaalsContact NH1-O 3.07Å; C672-H676 WeakPolarHBondContact O-CA 3.48Å; C672-H676 PolarHBondContact O-N 2.82Å
677S90.5Very high91.2Very high36 Ų3657 Ų5725%0.25228%0.283SS..  trans-55.9140.4175.3-71.50000111R671 C672 C675R671-S677 WeakPolarHBondContact CA-O 3.47Å; C672-S677 PolarHBondContact N-O 3.42Å; C675-S677 PolarHBondContact O-N 2.97Å
678L93.9Very high91.3Very high81 Ų8154.3 Ų54.342%0.42426%0.264SS..EExtended strand (participates in β ladder)trans-67.8133.9172.4-168.967.1000109.4G545 K546 T669G545-L678 CarbonylContact C-O 3.44Å; G545-L678 WeakPolarHBondContact CA-O 3.45Å; K546-L678 PolarHBondContact N-O 2.91Å; T669-L678 HydrophobicContact CG2-CD1 4.11Å
679T93.1Very high91.2Very high0 Ų057.5 Ų57.50%028%0.278CS..EExtended strand (participates in β ladder)trans-135.8141.4176.654.30000108K546 C650 V657 R670 C672K546-T679 HydrophobicContact CB-CG2 4.3Å; C650-T679 HydrophobicContact CB-CG2 4.06Å; V657-T679 HydrophobicContact CG2-CG2 4.47Å; R670-T679 PolarHBondContact N-O 3.44Å; R670-T679 CarbonylContact O-C 3.59Å; R670-T679 PolarHBondContact O-N 3.02Å; R670-T679 PolarHBondContact O-OG1 3.3Å; C672-T679 HydrophobicContact CB-CG2 4.32Å
680G92Very high91Very high0 Ų057.7 Ų57.70%028%0.276CS..EExtended strand (participates in β ladder)trans-174.8175.5174.400000114.4F544 A547 L668F544-G680 VanDerWaalsContact CE2-CA 3.43Å; F544-G680 PolarHBondContact N-O 3.21Å; F544-G680 PolarHBondContact O-N 3.33Å; F544-G680 VanDerWaalsContact O-N 3.11Å; A547-G680 WeakPolarHBondContact CB-O 3.41Å; L668-G680 WeakPolarHBondContact O-CA 3.33Å
681L94.8Very high90.4Very high1 Ų155.9 Ų55.91%0.00527%0.273CS..EExtended strand (participates in β ladder)trans-138151.9177.967.280.2000112.4M538 L541 R542 L543 Y550 I648 V659 L662 L668 F683M538-L681 HydrophobicContact CE-CD1 3.9Å; M538-L681 HydrophobicContact CE-CD2 4.29Å; L541-L681 HydrophobicContact CD1-CB 4.39Å; R542-L681 CarbonylContact O-C 3.52Å; R542-L681 WeakPolarHBondContact O-CA 3.31Å; L543-L681 HydrophobicContact CD2-CB 3.66Å; Y550-L681 HydrophobicContact CD2-CD2 3.4Å; Y550-L681 VanDerWaalsContact CD2-CD2 3.4Å; Y550-L681 HydrophobicContact CE2-CD2 3.6Å; Y550-L681 HydrophobicContact CG-CD2 4.09Å; I648-L681 HydrophobicContact CD1-CB 4.24Å; I648-L681 HydrophobicContact CD1-CD2 4.01Å; I648-L681 HydrophobicContact CD1-CG 4.22Å; I648-L681 HydrophobicContact CG1-CD2 4.19Å; V659-L681 HydrophobicContact CG2-CD2 4.35Å; L662-L681 HydrophobicContact CD2-CD1 4.27Å; L668-L681 PolarHBondContact N-O 2.97Å; L668-L681 PolarHBondContact O-N 3.14Å; L668-L681 VanDerWaalsContact O-N 3.15Å; L681-F683 HydrophobicContact CD1-CD1 3.7Å; L681-F683 HydrophobicContact CD1-CE1 4.01Å
682E93.9Very high89.1Confident47 Ų4757.3 Ų57.322%0.2228%0.284CS..EExtended strand (participates in β ladder)trans-128.4145.5167.6171.9-179.6-120.900107.9L541 R542 F544 P667L541-E682 CarbonylContact C-O 3.47Å; L541-E682 WeakPolarHBondContact CA-O 3.49Å; R542-E682 HydrophobicContact CB-CB 4.31Å; R542-E682 WeakPolarHBondContact CD-OE2 3.39Å; R542-E682 IonicContact CZ-OE2 3.76Å; R542-E682 PolarHBondContact N-O 3.36Å; R542-E682 IonicContact NE-OE2 3.88Å; R542-E682 IonicContact NH1-OE2 2.83Å; R542-E682 PolarHBondContact NH1-OE2 3.3Å; R542-E682 PolarHBondContact O-N 2.72Å; F544-E682 HydrophobicContact CE1-CB 4.08Å; P667-E682 HydrophobicContact CB-CB 4.42Å
683F92.7Very high87.2Confident3 Ų362.2 Ų62.21%0.01331%0.307CS..  trans-157.5151.6173.669.7-62.2000110.3M538 P641 L662 F664 G665 L681 F686M538-F683 HydrophobicContact CB-CB 4.16Å; M538-F683 HydrophobicContact CB-CD2 4.1Å; M538-F683 HydrophobicContact CB-CG 4.44Å; M538-F683 HydrophobicContact CE-CB 3.94Å; M538-F683 HydrophobicContact CE-CD1 3.47Å; M538-F683 VanDerWaalsContact CE-CD1 3.47Å; M538-F683 HydrophobicContact CE-CD2 3.58Å; M538-F683 HydrophobicContact CE-CE1 3.78Å; M538-F683 HydrophobicContact CE-CE2 3.82Å; M538-F683 HydrophobicContact CE-CG 3.39Å; M538-F683 HydrophobicContact CE-CZ 3.94Å; M538-F683 HydrophobicContact CG-CD2 3.71Å; M538-F683 HydrophobicContact CG-CE2 4.15Å; M538-F683 HydrophobicContact CG-CG 4.28Å; M538-F683 HydrophobicContact SD-CD2 4.48Å; P641-F683 HydrophobicContact CB-CZ 4.18Å; L662-F683 HydrophobicContact CB-CE1 4.08Å; L662-F683 HydrophobicContact CB-CZ 3.98Å; F664-F683 HydrophobicContact CD1-CD2 4.19Å; F664-F683 AromaticContact CD1-CE2 3.62Å; F664-F683 HydrophobicContact CD1-CE2 3.62Å; F664-F683 AromaticContact CD1-CZ 3.84Å; F664-F683 HydrophobicContact CD1-CZ 3.84Å; F664-F683 HydrophobicContact CE1-CD2 4.36Å; F664-F683 AromaticContact CE1-CE2 3.56Å; F664-F683 HydrophobicContact CE1-CE2 3.56Å; F664-F683 AromaticContact CE1-CZ 4Å; F664-F683 HydrophobicContact CE1-CZ 4Å; G665-F683 PolarHBondContact N-O 2.9Å; L681-F683 HydrophobicContact CD1-CD1 3.7Å; L681-F683 HydrophobicContact CD1-CE1 4.01Å; F683-F686 HydrophobicContact CE2-CD1 4.33Å; F683-F686 AromaticContact CE2-CD2 3.85Å; F683-F686 HydrophobicContact CE2-CD2 3.85Å; F683-F686 HydrophobicContact CE2-CE1 4.18Å; F683-F686 AromaticContact CE2-CE2 3.65Å; F683-F686 HydrophobicContact CE2-CE2 3.65Å; F683-F686 HydrophobicContact CE2-CG 4.19Å; F683-F686 AromaticContact CE2-CZ 3.83Å; F683-F686 HydrophobicContact CE2-CZ 3.83Å; F683-F686 AromaticContact CZ-CE2 3.96Å; F683-F686 HydrophobicContact CZ-CE2 3.96Å; F683-F686 HydrophobicContact CZ-CZ 4.19Å
684S88.3Confident84.9Confident47 Ų4759.2 Ų59.233%0.32931%0.306SS..SBendtrans-90.9-31.5-17071.40000114.8S539 R780S539-S684 WeakPolarHBondContact O-CB 3.37Å; S539-S684 PolarHBondContact O-N 3.33Å; S539-S684 PolarHBondContact O-OG 2.93Å; S684-R780 PolarHBondContact O-NH2 3.48Å
685K87Confident82.6Confident20 Ų2059.1 Ų59.19%0.08731%0.314CS..EExtended strand (participates in β ladder)trans-166.1166.1173.361.7163.1-167.9155.30110S539 Q687 D730S539-K685 PolarHBondContact N-O 3.17Å; S539-K685 VanDerWaalsContact OG-CE 3.29Å; S539-K685 WeakPolarHBondContact OG-CE 3.44Å; K685-Q687 VanDerWaalsContact CE-OE1 3.3Å; K685-D730 VanDerWaalsContact CE-OD1 3.27Å; K685-D730 WeakPolarHBondContact CE-OD1 3.34Å; K685-D730 IonicContact NZ-OD1 2.66Å; K685-D730 PolarHBondContact NZ-OD1 2.88Å
686F90Very high79.6Confident15 Ų1565.4 Ų65.47%0.06634%0.344CS..EExtended strand (participates in β ladder)trans-80.8150.1153.5-75.9-67.9000110L536 L537 M538 V639 P641 L662 F664 F683L536-F686 HydrophobicContact CD1-CB 4.05Å; L536-F686 HydrophobicContact CD1-CD1 3.66Å; L536-F686 HydrophobicContact CD1-CE1 4.44Å; L536-F686 HydrophobicContact CD1-CG 4.13Å; L536-F686 HydrophobicContact CD2-CD1 4.43Å; L536-F686 HydrophobicContact CD2-CE1 4.43Å; L536-F686 HydrophobicContact CG-CD1 4.14Å; L537-F686 CarbonylContact O-C 3.56Å; L537-F686 WeakPolarHBondContact O-CA 3.45Å; M538-F686 HydrophobicContact CG-CD1 3.71Å; M538-F686 HydrophobicContact CG-CE1 3.38Å; M538-F686 HydrophobicContact CG-CZ 4.24Å; M538-F686 HydrophobicContact SD-CE1 3.97Å; M538-F686 HydrophobicContact SD-CZ 4.47Å; V639-F686 HydrophobicContact CB-CB 3.99Å; V639-F686 HydrophobicContact CB-CD2 3.88Å; V639-F686 HydrophobicContact CB-CG 4.01Å; V639-F686 HydrophobicContact CG1-CB 4.4Å; V639-F686 HydrophobicContact CG1-CD1 4.41Å; V639-F686 HydrophobicContact CG1-CD2 3.46Å; V639-F686 VanDerWaalsContact CG1-CD2 3.46Å; V639-F686 HydrophobicContact CG1-CE2 3.71Å; V639-F686 HydrophobicContact CG1-CG 3.85Å; V639-F686 HydrophobicContact CG1-CZ 4.28Å; P641-F686 HydrophobicContact CB-CD2 4.35Å; P641-F686 HydrophobicContact CB-CE2 3.95Å; L662-F686 HydrophobicContact CD1-CZ 4.26Å; F664-F686 AromaticContact CE1-CD2 3.75Å; F664-F686 HydrophobicContact CE1-CD2 3.75Å; F664-F686 HydrophobicContact CE1-CE2 4.4Å; F664-F686 HydrophobicContact CE1-CG 4.41Å; F664-F686 HydrophobicContact CZ-CD2 4.09Å; F683-F686 HydrophobicContact CE2-CD1 4.33Å; F683-F686 AromaticContact CE2-CD2 3.85Å; F683-F686 HydrophobicContact CE2-CD2 3.85Å; F683-F686 HydrophobicContact CE2-CE1 4.18Å; F683-F686 AromaticContact CE2-CE2 3.65Å; F683-F686 HydrophobicContact CE2-CE2 3.65Å; F683-F686 HydrophobicContact CE2-CG 4.19Å; F683-F686 AromaticContact CE2-CZ 3.83Å; F683-F686 HydrophobicContact CE2-CZ 3.83Å; F683-F686 AromaticContact CZ-CE2 3.96Å; F683-F686 HydrophobicContact CZ-CE2 3.96Å; F683-F686 HydrophobicContact CZ-CZ 4.19Å
687Q89.7Confident76.9Confident59 Ų5964.1 Ų64.128%0.27635%0.35SS..EExtended strand (participates in β ladder)trans-132.1128.4172.2174.1163.9-51.700109.4L537 S539 K685L537-Q687 HydrophobicContact CB-CB 4.36Å; L537-Q687 PolarHBondContact N-O 2.83Å; L537-Q687 PolarHBondContact O-N 3.31Å; S539-Q687 WeakPolarHBondContact OG-CB 3.35Å; K685-Q687 VanDerWaalsContact CE-OE1 3.3Å
688L91.7Very high74.2Confident21 Ų2172.1 Ų72.111%0.1138%0.38CS..EExtended strand (participates in β ladder)trans-99.8127.5172.5-71.7167.3000108.9K535 L536 L629 A636 V639 L727K535-L688 WeakPolarHBondContact O-CA 3.44Å; L536-L688 HydrophobicContact CB-CD2 4.46Å; L536-L688 HydrophobicContact CD1-CD2 3.95Å; L536-L688 HydrophobicContact CD1-CG 4.44Å; L629-L688 HydrophobicContact CD1-CD2 3.63Å; A636-L688 HydrophobicContact CB-CD1 3.7Å; A636-L688 HydrophobicContact CB-CD2 4.31Å; V639-L688 HydrophobicContact CG2-CD1 4.22Å; V639-L688 HydrophobicContact CG2-CD2 4.29Å; V639-L688 HydrophobicContact CG2-CG 4.33Å; L688-L727 HydrophobicContact CB-CD1 3.62Å; L688-L727 HydrophobicContact CD1-CD1 4.48Å
689E89.4Confident70.9Confident93 Ų9372.2 Ų72.244%0.43540%0.4SS..EExtended strand (participates in β ladder)trans-124.5116.9-179.1-176.1173.7173.500110.5Q534 K535 L691Q534-E689 CarbonylContact C-O 3.59Å; Q534-E689 VanDerWaalsContact CA-O 3.23Å; Q534-E689 WeakPolarHBondContact CA-O 3.3Å; K535-E689 PolarHBondContact N-O 3.09Å; K535-E689 PolarHBondContact O-N 2.84Å; E689-L691 PolarHBondContact O-N 3.01Å
690L87.2Confident68Low74 Ų7478.2 Ų78.239%0.38744%0.437SS..EExtended strand (participates in β ladder)trans-73.3120.4-179.8-174.470.7000110.6Q534 K692 L727Q534-L690 HydrophobicContact CG-CB 4.37Å; Q534-L690 HydrophobicContact CG-CD1 3.72Å; L690-K692 PolarHBondContact O-N 3.32Å; L690-K692 VanDerWaalsContact O-N 3.16Å; L690-L727 HydrophobicContact CB-CD2 4.12Å
691L80.9Confident64.9Low52 Ų5287.1 Ų87.127%0.27248%0.475SS..  trans-73.4107.6176.5-65.2-174.3000109.9T533 K535 E689 Q693T533-L691 HydrophobicContact CG2-CD1 3.86Å; T533-L691 HydrophobicContact CG2-CG 4.49Å; T533-L691 PolarHBondContact O-N 3.35Å; K535-L691 HydrophobicContact CD-CD2 3.98Å; K535-L691 HydrophobicContact CG-CD1 4.29Å; K535-L691 HydrophobicContact CG-CD2 3.98Å; K535-L691 HydrophobicContact CG-CG 4.29Å; E689-L691 PolarHBondContact O-N 3.01Å; L691-Q693 PolarHBondContact O-N 2.8Å
692K64.2Low62.2Low198 Ų19894.4 Ų94.486%0.86151%0.513SS*.  trans-66.2120167.1-62.6178.4-177176.40108.3L690L690-K692 PolarHBondContact O-N 3.32Å; L690-K692 VanDerWaalsContact O-N 3.16Å
693Q51.1Low59.4Low104 Ų10498.8 Ų98.849%0.48654%0.538SS..  trans-59.4147.1165.7-73.3-179.2-19.100109.6T529 L691 S695T529-Q693 PolarHBondContact O-NE2 3.24Å; L691-Q693 PolarHBondContact O-N 2.8Å; Q693-S695 VanDerWaalsContact C-N 3.33Å; Q693-S695 PolarHBondContact O-N 3.36Å
694P41.1Very low56.5Low125 Ų125102.3 Ų102.381%0.81258%0.575SS**  trans-69.490.9173.229-33.6000109.5N696P694-N696 VanDerWaalsContact C-N 3.28Å; P694-N696 PolarHBondContact O-N 2.85Å
695S39.3Very low53.9Low100 Ų100106.4 Ų106.470%0.69960%0.598SS**  trans-71.779.4-178.359.40000111.1Q693 S697Q693-S695 VanDerWaalsContact C-N 3.33Å; Q693-S695 PolarHBondContact O-N 3.36Å; S695-S697 PolarHBondContact O-N 3.47Å
696N29.3Very low51.3Low170 Ų170113.4 Ų113.491%0.90964%0.637SS**  trans-80.756.1178-145.115.1000111P694P694-N696 VanDerWaalsContact C-N 3.28Å; P694-N696 PolarHBondContact O-N 2.85Å
697S35.7Very low48.9Very low100 Ų100121.3 Ų121.370%0.69967%0.674SS**SBendtrans-141.1142.5175.254.10000110.2S695S695-S697 PolarHBondContact O-N 3.47Å
698K31.9Very low46.3Very low205 Ų205125.4 Ų125.489%0.89170%0.697SS**  trans-70.1138.1-167.2-64.2169.3-176.8172.30110.7V700K698-V700 PolarHBondContact O-N 3.48Å
699G25.5Very low43.8Very low82 Ų82128.9 Ų128.985%0.84572%0.724SS**  trans-66.5128.2-17700000112.8
700V31.6Very low41.9Very low127 Ų127128.8 Ų128.877%0.7773%0.733SS**  trans-95.8115.3163.4-179.90000107.6K698 I702K698-V700 PolarHBondContact O-N 3.48Å; V700-I702 HydrophobicContact CG1-CG1 4.06Å
701K27.5Very low40.1Very low186 Ų186134.2 Ų134.281%0.80976%0.757SS**  trans-74129.8163.4-67-179.5179.7-1800107.9
702I38.2Very low38.5Very low155 Ų155135.4 Ų135.480%0.79576%0.762SS**  trans-116.3104.6160-59-177.2000105.6V700V700-I702 HydrophobicContact CG1-CG1 4.06Å
703D34.6Very low37.9Very low138 Ų138129.3 Ų129.374%0.73875%0.745SS**  trans-67.3149.4173.9-76.8-61.1000110.4
704G31.5Very low37.8Very low77 Ų77134.8 Ų134.879%0.79476%0.761SS**  trans-80.4130.9-168.600000114.1
705T35Very low38.2Very low134 Ų134139 Ų13982%0.82276%0.761SS**  trans-123.8130.3159.343.40000110.1
706N32.9Very low38.4Very low167 Ų167139.3 Ų139.389%0.89375%0.752SS**  trans-88.4118.4174.6-70.7-72.8000109.4
707Q39Very low39.1Very low180 Ų180136.7 Ų136.784%0.84173%0.73SS**  trans-136.8129.1160.1-70.8-167.8-20.400111.9
708D35.5Very low39.6Very low145 Ų145141.2 Ų141.278%0.77573%0.731SS**  trans46.480.3156.4-61.5-8.6000121.6S710D708-S710 PolarHBondContact O-N 3.15Å
709S37.7Very low40Very low95 Ų95134.6 Ų134.666%0.66471%0.708SS**  trans-7850163.6-66.50000114.4R717S709-R717 PolarHBondContact O-NH2 3.12Å
710S50Low40.4Very low91 Ų91135.4 Ų135.464%0.63669%0.691SS**  trans-90.5-42.6-169.559.80000115.4D708D708-S710 PolarHBondContact O-N 3.15Å
711Q49.2Very low40.7Very low188 Ų188135 Ų13588%0.87969%0.685SS**SBendtrans-91.2-2.2-169.1-66.1-168.7-4.100116.7S713Q711-S713 PolarHBondContact O-N 2.94Å
712I48Very low41.5Very low76 Ų76131.1 Ų131.139%0.3968%0.681SS.*  trans-70.6108.4-178.8-56.8175.9000111.3M716 R717I712-M716 HydrophobicContact CG2-CB 4.3Å; I712-R717 HydrophobicContact CG2-CB 4.23Å
713S50.4Low41.5Very low70 Ų70124.6 Ų124.649%0.4965%0.651SS.*  trans-42.6136.8176.2171.90000114Q711 R715 M716 R717Q711-S713 PolarHBondContact O-N 2.94Å; S713-R715 PolarHBondContact O-N 2.82Å; S713-R715 PolarHBondContact OG-N 2.92Å; S713-M716 PolarHBondContact O-N 3.36Å; S713-R717 PolarHBondContact O-N 2.83Å
714R50.2Low42.1Very low220 Ų220123.2 Ų123.283%0.8364%0.64SS**Hα-helixtrans-56.3-22.9174.5-75.5-177.8-80.5165.8-4.3113.4R718R714-R718 WeakPolarHBondContact O-CD 3.27Å; R714-R718 VanDerWaalsContact O-CG 3.32Å; R714-R718 WeakPolarHBondContact O-CG 3.32Å
715R49.8Very low43Very low214 Ų214121.9 Ų121.981%0.80861%0.614SS**Hα-helixtrans-75.5-43.7174.2-156176.3-166.9173.74111.1S713 R718 T719S713-R715 PolarHBondContact O-N 2.82Å; S713-R715 PolarHBondContact OG-N 2.92Å; R715-R718 PolarHBondContact O-N 3.01Å; R715-T719 PolarHBondContact O-N 3.28Å
716M43.9Very low44Very low106 Ų106119.8 Ų119.852%0.52260%0.602SS.*Hα-helixtrans-74.8-36.9-179-163.8162-173.300112.8I712 S713 R718 T719 M720I712-M716 HydrophobicContact CG2-CB 4.3Å; S713-M716 PolarHBondContact O-N 3.36Å; M716-R718 PolarHBondContact O-N 3.19Å; M716-T719 WeakPolarHBondContact CA-OG1 3.36Å; M716-T719 PolarHBondContact O-N 2.91Å; M716-T719 PolarHBondContact O-OG1 3.25Å; M716-M720 HydrophobicContact CE-CE 4.01Å; M716-M720 HydrophobicContact CG-CE 4.36Å; M716-M720 WeakPolarHBondContact O-CG 3.43Å; M716-M720 PolarHBondContact O-N 3.23Å
717R43.9Very low45.4Very low114 Ų114113.4 Ų113.443%0.4357%0.567SS.*Hα-helixtrans-64.1-25173.3-150.8-179.4-65.7-153.7-2.9112.3S709 I712 S713 N721S709-R717 PolarHBondContact O-NH2 3.12Å; I712-R717 HydrophobicContact CG2-CB 4.23Å; S713-R717 PolarHBondContact O-N 2.83Å; R717-N721 WeakPolarHBondContact O-CB 3.37Å; R717-N721 VanDerWaalsContact O-CG 3.24Å; R717-N721 PolarHBondContact O-N 2.89Å; R717-N721 PolarHBondContact O-OD1 3.32Å
718R45.3Very low46.9Very low195 Ų195106.7 Ų106.774%0.73654%0.537SS*.Hα-helixtrans-77-42.5172.3-76.6173.8178.2177.40.2112.7R714 R715 M716 S722R714-R718 WeakPolarHBondContact O-CD 3.27Å; R714-R718 VanDerWaalsContact O-CG 3.32Å; R714-R718 WeakPolarHBondContact O-CG 3.32Å; R715-R718 PolarHBondContact O-N 3.01Å; M716-R718 PolarHBondContact O-N 3.19Å; R718-S722 WeakPolarHBondContact O-CB 3.39Å; R718-S722 PolarHBondContact O-N 3.2Å; R718-S722 VanDerWaalsContact O-N 3.1Å
719T39.6Very low48.6Very low67 Ų67105.7 Ų105.741%0.41153%0.527SS..Hα-helixtrans-68.4-39.8177.7460000112.1R715 M716 S722 A723R715-T719 PolarHBondContact O-N 3.28Å; M716-T719 WeakPolarHBondContact CA-OG1 3.36Å; M716-T719 PolarHBondContact O-N 2.91Å; M716-T719 PolarHBondContact O-OG1 3.25Å; T719-S722 PolarHBondContact O-N 3.46Å; T719-A723 WeakPolarHBondContact O-CB 3.46Å; T719-A723 PolarHBondContact O-N 2.82Å
720M35Very low50.3Low99 Ų99103.6 Ų103.649%0.48851%0.509SS..Hα-helixtrans-59.7-47.4174.1-73.6175.4163.900112.3M716 S722 A723M716-M720 HydrophobicContact CE-CE 4.01Å; M716-M720 HydrophobicContact CG-CE 4.36Å; M716-M720 WeakPolarHBondContact O-CG 3.43Å; M716-M720 PolarHBondContact O-N 3.23Å; M720-S722 VanDerWaalsContact C-N 3.29Å; M720-S722 PolarHBondContact O-N 3.17Å; M720-A723 PolarHBondContact O-N 3.02Å
721N38.4Very low51.8Low117 Ų117101.4 Ų101.463%0.62650%0.5SS*.Hα-helixtrans-71.3-21.1-179.7-71.59.8000113.8R717R717-N721 WeakPolarHBondContact O-CB 3.37Å; R717-N721 VanDerWaalsContact O-CG 3.24Å; R717-N721 PolarHBondContact O-N 2.89Å; R717-N721 PolarHBondContact O-OD1 3.32Å
722S43.5Very low53.3Low105 Ų10594.3 Ų94.373%0.73447%0.472SS*.Hα-helixtrans-90.3-5.5178.6-162.80000113.8R718 T719 M720R718-S722 WeakPolarHBondContact O-CB 3.39Å; R718-S722 PolarHBondContact O-N 3.2Å; R718-S722 VanDerWaalsContact O-N 3.1Å; T719-S722 PolarHBondContact O-N 3.46Å; M720-S722 VanDerWaalsContact C-N 3.29Å; M720-S722 PolarHBondContact O-N 3.17Å
723A39Very low55.1Low19 Ų1993.9 Ų93.916%0.15747%0.474CS..  trans-126.330.7-173.100000112.9R565 T719 M720 N725R565-A723 HydrophobicContact CB-CB 3.69Å; T719-A723 WeakPolarHBondContact O-CB 3.46Å; T719-A723 PolarHBondContact O-N 2.82Å; M720-A723 PolarHBondContact O-N 3.02Å; A723-N725 PolarHBondContact O-N 2.84Å
724Q45.9Very low56.7Low109 Ų10991 Ų9151%0.50945%0.453SS..  trans-76.248.4168.3-69.5-167.7-38.600111.9T726 P735Q724-T726 PolarHBondContact O-N 3.33Å; Q724-P735 HydrophobicContact CB-CB 4.15Å; Q724-P735 HydrophobicContact CB-CG 4Å; Q724-P735 WeakPolarHBondContact O-CG 3.35Å
725N51.3Low58.3Low48 Ų4881.8 Ų81.826%0.25742%0.422SS..  trans-73.474.6162.2-8110.2000108.7H560 D637 A723H560-N725 PolarHBondContact CE1-O 3.38Å; H560-N725 VanDerWaalsContact CE1-O 3.3Å; D637-N725 WeakPolarHBondContact OD2-CB 3.27Å; D637-N725 PolarHBondContact OD2-ND2 2.87Å; A723-N725 PolarHBondContact O-N 2.84Å
726T54.7Low60.1Low91 Ų9174.6 Ų74.656%0.55841%0.408SS*.  trans-71.1125.7160500000107.7Q724 I728Q724-T726 PolarHBondContact O-N 3.33Å; T726-I728 PolarHBondContact O-N 3.46Å; T726-I728 VanDerWaalsContact O-N 3.14Å
727L62.3Low62.3Low32 Ų3274.4 Ų74.417%0.16840%0.404CS..  trans-29.2115.7169.2-178.266.2000111.4L688 L690 Q729L688-L727 HydrophobicContact CB-CD1 3.62Å; L688-L727 HydrophobicContact CD1-CD1 4.48Å; L690-L727 HydrophobicContact CB-CD2 4.12Å; L727-Q729 PolarHBondContact O-N 2.9Å
728I72Confident64.4Low39 Ų3969 Ų6920%0.238%0.384CS..  trans-72.994.8-167.9-60.8179.1000110T726 L734 W749 L758 I782T726-I728 PolarHBondContact O-N 3.46Å; T726-I728 VanDerWaalsContact O-N 3.14Å; I728-L734 HydrophobicContact CD1-CD2 4.3Å; I728-L734 HydrophobicContact CG1-CD2 4.23Å; I728-L734 HydrophobicContact CG2-CD2 4.01Å; I728-W749 HydrophobicContact CD1-CE3 4.17Å; I728-W749 HydrophobicContact CD1-CZ3 4.08Å; I728-L758 HydrophobicContact CD1-CD1 3.64Å; I728-I782 HydrophobicContact CD1-CD1 4.12Å
729Q71.1Confident66.6Low124 Ų12461.2 Ų61.258%0.57936%0.36SS*.  trans-83.7116.3-179.9-72.6178-1.300110.7L727 G731 S732 S787L727-Q729 PolarHBondContact O-N 2.9Å; Q729-G731 PolarHBondContact O-N 2.83Å; Q729-G731 VanDerWaalsContact O-N 3.15Å; Q729-S732 PolarHBondContact O-N 3.4Å; Q729-S732 PolarHBondContact O-OG 3.17Å; Q729-S787 VanDerWaalsContact O-CB 3.31Å; Q729-S787 WeakPolarHBondContact O-CB 3.37Å
730D72.4Confident69Low51 Ų5159 Ų5927%0.27335%0.346SS..THydrogen-bonded Turntrans-54120.1175.3-109.269.5000110.5K685 R800K685-D730 VanDerWaalsContact CE-OD1 3.27Å; K685-D730 WeakPolarHBondContact CE-OD1 3.34Å; K685-D730 IonicContact NZ-OD1 2.66Å; K685-D730 PolarHBondContact NZ-OD1 2.88Å; D730-R800 IonicContact OD2-CZ 3.15Å; D730-R800 IonicContact OD2-NH1 2.69Å; D730-R800 PolarHBondContact OD2-NH1 3.29Å; D730-R800 IonicContact OD2-NH2 2.7Å; D730-R800 PolarHBondContact OD2-NH2 2.88Å
731G81.2Confident71.7Confident45 Ų4561.4 Ų61.446%0.46435%0.354SS..THydrogen-bonded Turntrans107.3-28.8-175.800000114.3Q729 C786Q729-G731 PolarHBondContact O-N 2.83Å; Q729-G731 VanDerWaalsContact O-N 3.15Å; G731-C786 WeakPolarHBondContact CA-O 3.46Å; G731-C786 PolarHBondContact N-O 3.49Å
732S81.2Confident74.2Confident39 Ų3959 Ų5927%0.27334%0.339SS..SBendtrans-79155.8176.178.30000111.9Q729 C786 S787Q729-S732 PolarHBondContact O-N 3.4Å; Q729-S732 PolarHBondContact O-OG 3.17Å; S732-C786 CarbonylContact O-C 3.15Å; S732-C786 VanDerWaalsContact O-CA 3.26Å; S732-C786 WeakPolarHBondContact O-CA 3.43Å; S732-S787 WeakPolarHBondContact O-CB 3.36Å; S732-S787 PolarHBondContact O-N 2.95Å; S732-S787 PolarHBondContact O-OG 3.38Å
733P85.9Confident76.4Confident68 Ų6858.6 Ų58.644%0.44232%0.322SS..PPolyproline II helixtrans-72.4149.7168.131.3-34.6000111.4F737 G784P733-F737 HydrophobicContact CB-CD1 3.67Å; P733-F737 HydrophobicContact CB-CE1 3.64Å; P733-F737 HydrophobicContact CG-CE1 4.25Å; P733-G784 CarbonylContact C-O 3.33Å; P733-G784 WeakPolarHBondContact CA-O 3.23Å
734L85.1Confident78.9Confident10 Ų1067.3 Ų67.35%0.05235%0.351CS..PPolyproline II helixtrans-74.6159.8170.3-67.7-179.1000110.9I728 A736 F737 W749 I782 G784 S787I728-L734 HydrophobicContact CD1-CD2 4.3Å; I728-L734 HydrophobicContact CG1-CD2 4.23Å; I728-L734 HydrophobicContact CG2-CD2 4.01Å; L734-A736 PolarHBondContact O-N 2.9Å; L734-F737 VanDerWaalsContact O-CA 3.32Å; L734-F737 WeakPolarHBondContact O-CA 3.25Å; L734-F737 PolarHBondContact O-N 3.27Å; L734-W749 HydrophobicContact CD1-CB 4Å; L734-W749 HydrophobicContact CD1-CD2 3.84Å; L734-W749 HydrophobicContact CD1-CE3 4.38Å; L734-W749 HydrophobicContact CD1-CG 3.64Å; L734-I782 HydrophobicContact CD1-CB 4.21Å; L734-I782 HydrophobicContact CD1-CG2 3.87Å; L734-I782 HydrophobicContact CD2-CG2 4.44Å; L734-I782 HydrophobicContact CG-CG2 4.42Å; L734-G784 PolarHBondContact N-O 3.27Å; L734-S787 WeakPolarHBondContact CD2-OG 3.36Å
735P83.8Confident80.8Confident26 Ų2668 Ų6817%0.16935%0.352CS..G310 helixtrans-48132.3170.3-25.230.9000112.1Q724 F737 G738 W749Q724-P735 HydrophobicContact CB-CB 4.15Å; Q724-P735 HydrophobicContact CB-CG 4Å; Q724-P735 WeakPolarHBondContact O-CG 3.35Å; P735-F737 PolarHBondContact O-N 3.2Å; P735-F737 VanDerWaalsContact O-N 3.09Å; P735-G738 PolarHBondContact O-N 3.23Å; P735-W749 HydrophobicContact CB-CZ2 4.32Å; P735-W749 HydrophobicContact CG-CH2 4.19Å; P735-W749 HydrophobicContact CG-CZ2 3.95Å
736A86.8Confident82.7Confident63 Ų6366.1 Ų66.152%0.52134%0.343SS..G310 helixtrans49.331.7-174.200000114.6L734 G738 S739L734-A736 PolarHBondContact O-N 2.9Å; A736-G738 PolarHBondContact O-N 2.87Å; A736-S739 WeakPolarHBondContact O-CB 3.4Å; A736-S739 PolarHBondContact O-N 2.62Å; A736-S739 PolarHBondContact O-OG 2.85Å
737F89.1Confident84.6Confident102 Ų10265.9 Ų65.945%0.44733%0.332SS..G310 helixtrans52.633.6-171.3-59.2-76.1000113.7P733 L734 P735 S739 Y747 G784 F785P733-F737 HydrophobicContact CB-CD1 3.67Å; P733-F737 HydrophobicContact CB-CE1 3.64Å; P733-F737 HydrophobicContact CG-CE1 4.25Å; L734-F737 VanDerWaalsContact O-CA 3.32Å; L734-F737 WeakPolarHBondContact O-CA 3.25Å; L734-F737 PolarHBondContact O-N 3.27Å; P735-F737 PolarHBondContact O-N 3.2Å; P735-F737 VanDerWaalsContact O-N 3.09Å; F737-S739 VanDerWaalsContact C-N 3.29Å; F737-S739 PolarHBondContact O-N 3.19Å; F737-Y747 HydrophobicContact CB-CD1 3.92Å; F737-Y747 HydrophobicContact CB-CE1 4.49Å; F737-Y747 CarbonylContact O-C 3.49Å; F737-Y747 WeakPolarHBondContact O-CA 3.48Å; F737-Y747 WeakPolarHBondContact O-CB 3.27Å; F737-G784 WeakPolarHBondContact CA-O 3.34Å; F737-G784 WeakPolarHBondContact O-CA 3.42Å; F737-F785 HydrophobicContact CB-CD1 4.32Å; F737-F785 HydrophobicContact CB-CE1 4.09Å; F737-F785 AromaticContact CD1-CD1 3.61Å; F737-F785 HydrophobicContact CD1-CD1 3.61Å; F737-F785 AromaticContact CD1-CE1 3.97Å; F737-F785 HydrophobicContact CD1-CE1 3.97Å; F737-F785 HydrophobicContact CE1-CD1 4.25Å; F737-F785 HydrophobicContact CG-CD1 4.18Å; F737-F785 HydrophobicContact CG-CE1 4.09Å
738G88.2Confident86Confident0 Ų065.7 Ų65.70%033%0.329CS..G310 helixtrans77.76.3-177.300000114.9P735 A736 R748P735-G738 PolarHBondContact O-N 3.23Å; A736-G738 PolarHBondContact O-N 2.87Å; G738-R748 CarbonylContact O-C 3.55Å
739S91.4Very high87Confident32 Ų3264.7 Ų64.722%0.22432%0.323CS..  trans-89158.5179.9750000113A736 F737 S746A736-S739 WeakPolarHBondContact O-CB 3.4Å; A736-S739 PolarHBondContact O-N 2.62Å; A736-S739 PolarHBondContact O-OG 2.85Å; F737-S739 VanDerWaalsContact C-N 3.29Å; F737-S739 PolarHBondContact O-N 3.19Å; S739-S746 WeakPolarHBondContact CA-O 3.18Å; S739-S746 WeakPolarHBondContact CB-O 3.36Å
740C90.9Very high88Confident19 Ų1959.5 Ų59.513%0.12830%0.299CS..  trans-141175.3178.173.60000112.9H742 Y743 R744 P760 C761C740-H742 PolarHBondContact O-N 3.46Å; C740-H742 PolarHBondContact SG-N 3.05Å; C740-Y743 CarbonylContact O-C 3.5Å; C740-Y743 PolarHBondContact O-N 3.35Å; C740-Y743 PolarHBondContact SG-N 2.95Å; C740-R744 VanDerWaalsContact O-CG 3.26Å; C740-R744 WeakPolarHBondContact O-CG 3.26Å; C740-R744 PolarHBondContact O-N 3.15Å; C740-P760 HydrophobicContact CB-CB 3.53Å; C740-P760 HydrophobicContact CB-CG 3.94Å; C740-C761 PolarHBondContact SG-SG 2.77Å
741K91.5Very high88.8Confident150 Ų15057.7 Ų57.765%0.65229%0.288SS*.SBendtrans-53.6-36.717648.2160171.5140.50113.7
742H91.3Very high89Confident66 Ų6655.7 Ų55.731%0.30627%0.267SS..SBendtrans-79.1-48.7-178-47.4134.3000111.2C740 V763 C764C740-H742 PolarHBondContact O-N 3.46Å; C740-H742 PolarHBondContact SG-N 3.05Å; H742-V763 HydrophobicContact CB-CB 4.36Å; H742-V763 PolarHBondContact CE1-O 3.37Å; H742-V763 VanDerWaalsContact CE1-O 3.25Å; H742-C764 PolarHBondContact ND1-SG 2.88Å
743Y90Very high89.2Confident98 Ų9854.9 Ų54.938%0.38426%0.261SS..  trans-117.471.1-177.7-64-100.7000111.5C740 K745 S746 C761 D762 V763C740-Y743 CarbonylContact O-C 3.5Å; C740-Y743 PolarHBondContact O-N 3.35Å; C740-Y743 PolarHBondContact SG-N 2.95Å; Y743-K745 PolarHBondContact O-N 2.96Å; Y743-S746 WeakPolarHBondContact O-CB 3.44Å; Y743-S746 PolarHBondContact O-N 3.09Å; Y743-C761 HydrophobicContact CD2-CB 3.17Å; Y743-C761 VanDerWaalsContact CD2-SG 3.53Å; Y743-C761 HydrophobicContact CE2-CB 3.35Å; Y743-C761 HydrophobicContact CG-CB 4.08Å; Y743-D762 WeakPolarHBondContact CE2-OD1 3.42Å; Y743-D762 VanDerWaalsContact CZ-OD1 3.29Å; Y743-D762 PolarHBondContact OH-OD1 3.45Å; Y743-D762 PolarHBondContact OH-OD2 2.83Å; Y743-D762 VanDerWaalsContact OH-OD2 3.05Å; Y743-V763 HydrophobicContact CE2-CG2 4.29Å
744R90Very high88.9Confident202 Ų20253.2 Ų53.276%0.76225%0.25SS*.THydrogen-bonded Turntrans-63.41.8177.8-60.8-179.665.7-179.91.6115.4C740C740-R744 VanDerWaalsContact O-CG 3.26Å; C740-R744 WeakPolarHBondContact O-CG 3.26Å; C740-R744 PolarHBondContact O-N 3.15Å
745K87.6Confident88.3Confident122 Ų12253 Ų5353%0.5325%0.25SC..THydrogen-bonded Turntrans-129.915.8175-60.7-172.2179.7-174.60112.6Y743 G807Y743-K745 PolarHBondContact O-N 2.96Å; K745-G807 PolarHBondContact O-N 2.93Å; K745-G807 VanDerWaalsContact O-N 3.08Å
746S91.3Very high87.9Confident9 Ų952.1 Ų52.16%0.06325%0.245CC..BIsolated β-bridgetrans-93.2128.6163-174.90000106.8S739 Y743 R748S739-S746 WeakPolarHBondContact CA-O 3.18Å; S739-S746 WeakPolarHBondContact CB-O 3.36Å; Y743-S746 WeakPolarHBondContact O-CB 3.44Å; Y743-S746 PolarHBondContact O-N 3.09Å; S746-R748 WeakPolarHBondContact OG-CG 3.49Å; S746-R748 PolarHBondContact OG-O 3.09Å
747Y93.4Very high87.5Confident87 Ų8751.2 Ų51.234%0.34123%0.228SC..  trans-114.549174.6-62.9-65.9000109.9F737 G784 F785 L805F737-Y747 HydrophobicContact CB-CD1 3.92Å; F737-Y747 HydrophobicContact CB-CE1 4.49Å; F737-Y747 CarbonylContact O-C 3.49Å; F737-Y747 WeakPolarHBondContact O-CA 3.48Å; F737-Y747 WeakPolarHBondContact O-CB 3.27Å; Y747-G784 WeakPolarHBondContact O-CA 3.22Å; Y747-G784 PolarHBondContact O-N 2.81Å; Y747-F785 VanDerWaalsContact CB-CE2 3.44Å; Y747-F785 HydrophobicContact CD1-CE1 4.46Å; Y747-F785 AromaticContact CD1-CZ 3.88Å; Y747-F785 HydrophobicContact CD1-CZ 3.88Å; Y747-F785 HydrophobicContact CD2-CE2 4.14Å; Y747-F785 AromaticContact CD2-CZ 3.83Å; Y747-F785 HydrophobicContact CD2-CZ 3.83Å; Y747-F785 HydrophobicContact CE1-CZ 4.47Å; Y747-F785 HydrophobicContact CE2-CZ 4.43Å; Y747-F785 HydrophobicContact CG-CE1 4.49Å; Y747-F785 AromaticContact CG-CE2 3.82Å; Y747-F785 HydrophobicContact CG-CE2 3.82Å; Y747-F785 AromaticContact CG-CZ 3.53Å; Y747-F785 HydrophobicContact CG-CZ 3.53Å; Y747-L805 PolarHBondContact N-O 3.18Å
748R92.7Very high87.4Confident27 Ų2747.1 Ų47.110%0.10221%0.211CC..EExtended strand (participates in β ladder)trans-157.8147.2-173.954.2176.7-170.616012.1111.4G738 S746 L750 M781 I782 S793 L805G738-R748 CarbonylContact O-C 3.55Å; S746-R748 WeakPolarHBondContact OG-CG 3.49Å; S746-R748 PolarHBondContact OG-O 3.09Å; R748-L750 HydrophobicContact CG-CD2 4.36Å; R748-M781 PolarHBondContact NH1-SD 3.14Å; R748-I782 WeakPolarHBondContact CA-O 3.47Å; R748-I782 VanDerWaalsContact CB-O 3.26Å; R748-I782 WeakPolarHBondContact CB-O 3.2Å; R748-S793 PolarHBondContact NH1-O 3.18Å; R748-L805 HydrophobicContact CB-CB 4.12Å; R748-L805 HydrophobicContact CB-CD1 4.29Å; R748-L805 HydrophobicContact CG-CB 4.22Å
749W92.4Very high87.4Confident19 Ų1949.2 Ų49.27%0.07222%0.221CC..EExtended strand (participates in β ladder)trans-93.4155.9158.5-68.63.6000109.8I728 L734 P735 L758 E759 M781 I782I728-W749 HydrophobicContact CD1-CE3 4.17Å; I728-W749 HydrophobicContact CD1-CZ3 4.08Å; L734-W749 HydrophobicContact CD1-CB 4Å; L734-W749 HydrophobicContact CD1-CD2 3.84Å; L734-W749 HydrophobicContact CD1-CE3 4.38Å; L734-W749 HydrophobicContact CD1-CG 3.64Å; P735-W749 HydrophobicContact CB-CZ2 4.32Å; P735-W749 HydrophobicContact CG-CH2 4.19Å; P735-W749 HydrophobicContact CG-CZ2 3.95Å; W749-L758 HydrophobicContact CE3-CB 4.1Å; W749-E759 CarbonylContact C-O 3.57Å; W749-E759 WeakPolarHBondContact CA-O 3.36Å; W749-M781 CarbonylContact O-C 3.36Å; W749-M781 WeakPolarHBondContact O-CA 3.33Å; W749-M781 WeakPolarHBondContact O-CB 3Å; W749-I782 PolarHBondContact N-O 2.96Å; W749-I782 VanDerWaalsContact N-O 3.12Å; W749-I782 PolarHBondContact O-N 2.92Å
750L92Very high87.4Confident14 Ų1448.4 Ų48.47%0.07322%0.215CC..EExtended strand (participates in β ladder)trans-114.9136.5-176.8-60.6-171.7000109R748 F752 L758 E759 A778 M781 F792R748-L750 HydrophobicContact CG-CD2 4.36Å; L750-F752 HydrophobicContact CB-CD2 4.44Å; L750-F752 HydrophobicContact CB-CE2 3.61Å; L750-F752 HydrophobicContact CB-CZ 3.89Å; L750-F752 HydrophobicContact CD1-CZ 4.16Å; L750-F752 WeakPolarHBondContact O-CD2 3.38Å; L750-F752 WeakPolarHBondContact O-CE2 3.38Å; L750-L758 WeakPolarHBondContact O-CA 3.49Å; L750-E759 PolarHBondContact N-O 3.24Å; L750-E759 PolarHBondContact O-N 3.04Å; L750-A778 HydrophobicContact CB-CB 3.67Å; L750-A778 HydrophobicContact CD1-CB 4.35Å; L750-A778 HydrophobicContact CG-CB 4.44Å; L750-M781 HydrophobicContact CD2-CB 3.92Å; L750-F792 HydrophobicContact CD1-CE2 4.42Å; L750-F792 HydrophobicContact CD2-CD2 3.89Å; L750-F792 HydrophobicContact CD2-CE2 3.78Å
751R88.9Confident87.5Confident14 Ų1447.6 Ų47.65%0.05321%0.21CC..EExtended strand (participates in β ladder)trans-99.1113.6175.7-171.9178.7-73.7-77.611.7110.1D638 G756 R757 L758 A778 T779 R780 E789D638-R751 IonicContact OD1-CZ 2.76Å; D638-R751 IonicContact OD1-NH1 2.73Å; D638-R751 PolarHBondContact OD1-NH1 3.43Å; D638-R751 IonicContact OD1-NH2 3.19Å; D638-R751 PolarHBondContact OD1-NH2 3.48Å; D638-R751 IonicContact OD2-CZ 2.6Å; D638-R751 IonicContact OD2-NH1 3.13Å; D638-R751 PolarHBondContact OD2-NH1 3.31Å; D638-R751 IonicContact OD2-NH2 3.35Å; D638-R751 PolarHBondContact OD2-NH2 3.02Å; R751-G756 PolarHBondContact NH1-O 3.48Å; R751-R757 WeakPolarHBondContact CA-O 3.35Å; R751-L758 HydrophobicContact CB-CD2 3.66Å; R751-L758 HydrophobicContact CG-CD2 4.06Å; R751-A778 WeakPolarHBondContact O-CA 3.5Å; R751-A778 VanDerWaalsContact O-CB 3.25Å; R751-A778 WeakPolarHBondContact O-CB 3.22Å; R751-T779 PolarHBondContact O-N 3.02Å; R751-R780 HydrophobicContact CB-CB 4.13Å; R751-R780 PolarHBondContact N-O 3.39Å; R751-E789 IonicContact CZ-OE1 3.84Å; R751-E789 IonicContact CZ-OE2 3.18Å; R751-E789 VanDerWaalsContact NE-CD 3.33Å; R751-E789 IonicContact NE-OE1 2.76Å; R751-E789 PolarHBondContact NE-OE1 3.19Å; R751-E789 IonicContact NE-OE2 3.91Å; R751-E789 PolarHBondContact NE-OE2 3.04Å; R751-E789 VanDerWaalsContact NE-OE2 3.14Å; R751-E789 IonicContact NH2-OE1 2.66Å; R751-E789 IonicContact NH2-OE2 2.74Å; R751-E789 PolarHBondContact NH2-OE2 2.91Å
752F86.4Confident87.5Confident2 Ų242.6 Ų42.61%0.00919%0.19CC..  trans-86.4119.6-176.5-68.1-93.3000109.9L750 C754 G756 R757 E759 D762 H765 M775 E776 A778L750-F752 HydrophobicContact CB-CD2 4.44Å; L750-F752 HydrophobicContact CB-CE2 3.61Å; L750-F752 HydrophobicContact CB-CZ 3.89Å; L750-F752 HydrophobicContact CD1-CZ 4.16Å; L750-F752 WeakPolarHBondContact O-CD2 3.38Å; L750-F752 WeakPolarHBondContact O-CE2 3.38Å; F752-C754 VanDerWaalsContact C-N 3.31Å; F752-C754 PolarHBondContact O-N 3.01Å; F752-G756 CarbonylContact O-C 3.56Å; F752-G756 WeakPolarHBondContact O-CA 3.48Å; F752-G756 PolarHBondContact O-N 3.14Å; F752-R757 PolarHBondContact N-O 3.49Å; F752-E759 HydrophobicContact CD2-CB 4.43Å; F752-E759 HydrophobicContact CE2-CB 3.93Å; F752-D762 HydrophobicContact CE1-CB 4.43Å; F752-D762 HydrophobicContact CZ-CB 4.48Å; F752-H765 HydrophobicContact CD1-CB 4.31Å; F752-H765 AromaticContact CD1-CD2 3.83Å; F752-H765 AromaticContact CD1-CG 3.87Å; F752-H765 HydrophobicContact CD2-CB 3.98Å; F752-H765 AromaticContact CD2-CD2 3.72Å; F752-H765 HydrophobicContact CE1-CB 4.1Å; F752-H765 HydrophobicContact CE2-CB 3.76Å; F752-H765 HydrophobicContact CG-CB 4.28Å; F752-H765 AromaticContact CG-CD2 3.43Å; F752-H765 VanDerWaalsContact CG-CD2 3.43Å; F752-H765 WeakPolarHBondContact CG-CD2 3.29Å; F752-H765 AromaticContact CG-CG 3.85Å; F752-H765 AromaticContact CG-NE2 3.93Å; F752-H765 HydrophobicContact CZ-CB 3.84Å; F752-M775 HydrophobicContact CD1-CG 3.97Å; F752-M775 HydrophobicContact CD1-SD 4.32Å; F752-M775 HydrophobicContact CE1-CG 3.99Å; F752-M775 HydrophobicContact CE1-SD 4.02Å; F752-E776 WeakPolarHBondContact CD1-O 3.46Å; F752-A778 HydrophobicContact CD1-CB 4.36Å; F752-A778 HydrophobicContact CE1-CB 4.27Å; F752-A778 HydrophobicContact CZ-CB 4.35Å
753P83.8Confident87.4Confident22 Ų2242 Ų4214%0.14319%0.191CC..THydrogen-bonded Turntrans-67.5-26.7-17324.1-32.6000114.1E776 L777 T779P753-E776 HydrophobicContact CG-CB 3.71Å; P753-E776 WeakPolarHBondContact CG-OE2 3.34Å; P753-L777 WeakPolarHBondContact CD-O 3.4Å; P753-L777 WeakPolarHBondContact CG-O 3.35Å; P753-T779 HydrophobicContact CG-CG2 4.11Å
754C80Confident87.4Confident33 Ų3338.2 Ų38.222%0.22318%0.178CC..THydrogen-bonded Turntrans-64.2-53-179.350.40000113Q643 F752 H773 E776Q643-C754 PolarHBondContact NE2-O 2.86Å; F752-C754 VanDerWaalsContact C-N 3.31Å; F752-C754 PolarHBondContact O-N 3.01Å; C754-H773 VanDerWaalsContact SG-CD2 3.51Å; C754-E776 WeakPolarHBondContact CA-OE2 3.49Å; C754-E776 HydrophobicContact CB-CB 3.97Å; C754-E776 HydrophobicContact CB-CG 3.87Å; C754-E776 PolarHBondContact N-OE2 3.35Å
755C73.6Confident87.3Confident7 Ų728.6 Ų28.65%0.04714%0.142CC..THydrogen-bonded Turntrans-103.3-13.6-179650000114Q643 R757 H765Q643-C755 PolarHBondContact NE2-O 2.96Å; Q643-C755 PolarHBondContact OE1-O 3.06Å; C755-R757 VanDerWaalsContact C-N 3.25Å; C755-R757 HydrophobicContact CB-CG 4.2Å; C755-R757 PolarHBondContact O-N 3.1Å; C755-R757 VanDerWaalsContact SG-CB 3.56Å; C755-R757 VanDerWaalsContact SG-CG 3.59Å; C755-H765 PolarHBondContact SG-NE2 3.05Å
756G74.9Confident87.3Confident7 Ų726.7 Ų26.77%0.07214%0.138CC..  trans83.3-14.8-175.800000115.3R751 F752R751-G756 PolarHBondContact NH1-O 3.48Å; F752-G756 CarbonylContact O-C 3.56Å; F752-G756 WeakPolarHBondContact O-CA 3.48Å; F752-G756 PolarHBondContact O-N 3.14Å
757R78.2Confident87Confident43 Ų4331.8 Ų31.816%0.16216%0.164CC..  trans-63.6154.4-170.7-62.1176-175.4150.810112.9R751 F752 C755 D771R751-R757 WeakPolarHBondContact CA-O 3.35Å; F752-R757 PolarHBondContact N-O 3.49Å; C755-R757 VanDerWaalsContact C-N 3.25Å; C755-R757 HydrophobicContact CB-CG 4.2Å; C755-R757 PolarHBondContact O-N 3.1Å; C755-R757 VanDerWaalsContact SG-CB 3.56Å; C755-R757 VanDerWaalsContact SG-CG 3.59Å; R757-D771 IonicContact CZ-OD2 2.7Å; R757-D771 IonicContact NH1-OD2 3.47Å; R757-D771 PolarHBondContact NH1-OD2 2.97Å; R757-D771 IonicContact NH2-OD1 2.91Å; R757-D771 IonicContact NH2-OD2 3.91Å; R757-D771 PolarHBondContact NH2-OD2 3.12Å
758L87.3Confident86.1Confident17 Ų1729.5 Ų29.59%0.08916%0.161CC..EExtended strand (participates in β ladder)trans-108.8118.1177.6-71.9169.3000110.3D638 I728 W749 L750 R751 I782D638-L758 HydrophobicContact CB-CD1 4.22Å; D638-L758 WeakPolarHBondContact OD2-CD1 3.43Å; I728-L758 HydrophobicContact CD1-CD1 3.64Å; W749-L758 HydrophobicContact CE3-CB 4.1Å; L750-L758 WeakPolarHBondContact O-CA 3.49Å; R751-L758 HydrophobicContact CB-CD2 3.66Å; R751-L758 HydrophobicContact CG-CD2 4.06Å; L758-I782 HydrophobicContact CD1-CD1 3.56Å; L758-I782 HydrophobicContact CD2-CD1 3.53Å; L758-I782 HydrophobicContact CD2-CG1 3.97Å; L758-I782 HydrophobicContact CG-CD1 4.19Å
759E88.2Confident84.9Confident43 Ų4329.4 Ų29.420%0.20117%0.166CC..EExtended strand (participates in β ladder)trans-139.9148.3-175.6-78.9-76.6-174.900111.2W749 L750 F752 C761 C764 H765 S768W749-E759 CarbonylContact C-O 3.57Å; W749-E759 WeakPolarHBondContact CA-O 3.36Å; L750-E759 PolarHBondContact N-O 3.24Å; L750-E759 PolarHBondContact O-N 3.04Å; F752-E759 HydrophobicContact CD2-CB 4.43Å; F752-E759 HydrophobicContact CE2-CB 3.93Å; E759-C761 PolarHBondContact O-N 3.48Å; E759-C764 HydrophobicContact CB-CB 4.25Å; E759-C764 VanDerWaalsContact OE2-CB 3.29Å; E759-C764 WeakPolarHBondContact OE2-CB 3.48Å; E759-H765 HydrophobicContact CB-CB 4.06Å; E759-H765 HydrophobicContact CG-CB 4.05Å; E759-S768 WeakPolarHBondContact OE1-CB 3.35Å; E759-S768 PolarHBondContact OE1-OG 3.01Å
760P91.7Very high83.4Confident16 Ų1635 Ų3510%0.10420%0.202CC..SBendtrans-58.4-22.9-179.4-23.231.3000115.2C740C740-P760 HydrophobicContact CB-CB 3.53Å; C740-P760 HydrophobicContact CB-CG 3.94Å
761C91.8Very high81.9Confident2 Ų238.7 Ų38.71%0.01422%0.222CC..SBendtrans-167.6167.9179.659.60000112.1C740 Y743 E759 V763 C764 H765C740-C761 PolarHBondContact SG-SG 2.77Å; Y743-C761 HydrophobicContact CD2-CB 3.17Å; Y743-C761 VanDerWaalsContact CD2-SG 3.53Å; Y743-C761 HydrophobicContact CE2-CB 3.35Å; Y743-C761 HydrophobicContact CG-CB 4.08Å; E759-C761 PolarHBondContact O-N 3.48Å; C761-V763 PolarHBondContact O-N 3.04Å; C761-C764 WeakPolarHBondContact O-CB 3.22Å; C761-C764 PolarHBondContact O-N 2.77Å; C761-C764 PolarHBondContact SG-N 3.4Å; C761-C764 PolarHBondContact SG-SG 3.12Å; C761-H765 PolarHBondContact O-N 3.42Å
762D91.4Very high80.8Confident44 Ų4441 Ų4124%0.23525%0.25CS..Hα-helixtrans-45.2-56166.448.8-0.7000112.4Y743 F752 C764 H765 D766 M775Y743-D762 WeakPolarHBondContact CE2-OD1 3.42Å; Y743-D762 VanDerWaalsContact CZ-OD1 3.29Å; Y743-D762 PolarHBondContact OH-OD1 3.45Å; Y743-D762 PolarHBondContact OH-OD2 2.83Å; Y743-D762 VanDerWaalsContact OH-OD2 3.05Å; F752-D762 HydrophobicContact CE1-CB 4.43Å; F752-D762 HydrophobicContact CZ-CB 4.48Å; D762-C764 PolarHBondContact O-N 3.23Å; D762-H765 WeakPolarHBondContact O-CB 3.46Å; D762-H765 PolarHBondContact O-N 3.5Å; D762-D766 VanDerWaalsContact O-CG 3.25Å; D762-D766 PolarHBondContact O-N 3.39Å; D762-M775 HydrophobicContact CB-CE 4.09Å; D762-M775 HydrophobicContact CB-SD 4.44Å
763V90.7Very high80.2Confident55 Ų5543 Ų4333%0.33326%0.26SS..Hα-helixtrans-66.7-12.5-179.2-167.50000112.7H742 Y743 C761 N767H742-V763 HydrophobicContact CB-CB 4.36Å; H742-V763 PolarHBondContact CE1-O 3.37Å; H742-V763 VanDerWaalsContact CE1-O 3.25Å; Y743-V763 HydrophobicContact CE2-CG2 4.29Å; C761-V763 PolarHBondContact O-N 3.04Å; V763-N767 PolarHBondContact O-ND2 3.29Å
764C90.1Very high79.8Confident17 Ų1747.5 Ų47.512%0.11528%0.279CS..Hα-helixtrans-84.7-48.4169.2-800000110.9H742 E759 C761 D762 D766 N767 S768H742-C764 PolarHBondContact ND1-SG 2.88Å; E759-C764 HydrophobicContact CB-CB 4.25Å; E759-C764 VanDerWaalsContact OE2-CB 3.29Å; E759-C764 WeakPolarHBondContact OE2-CB 3.48Å; C761-C764 WeakPolarHBondContact O-CB 3.22Å; C761-C764 PolarHBondContact O-N 2.77Å; C761-C764 PolarHBondContact SG-N 3.4Å; C761-C764 PolarHBondContact SG-SG 3.12Å; D762-C764 PolarHBondContact O-N 3.23Å; C764-D766 VanDerWaalsContact C-N 3.32Å; C764-D766 PolarHBondContact O-N 2.7Å; C764-N767 CarbonylContact O-C 3.53Å; C764-N767 WeakPolarHBondContact O-CA 3.27Å; C764-N767 PolarHBondContact O-N 3Å; C764-S768 PolarHBondContact O-N 3.38Å; C764-S768 PolarHBondContact O-OG 3.27Å
765H87.3Confident79.7Confident1 Ų148.8 Ų48.81%0.00528%0.282CS..Hα-helixtrans-51.2-48.1172.4165.4-84.1000112.3F752 C755 E759 C761 D762 N767 S768 A769 H773F752-H765 HydrophobicContact CD1-CB 4.31Å; F752-H765 AromaticContact CD1-CD2 3.83Å; F752-H765 AromaticContact CD1-CG 3.87Å; F752-H765 HydrophobicContact CD2-CB 3.98Å; F752-H765 AromaticContact CD2-CD2 3.72Å; F752-H765 HydrophobicContact CE1-CB 4.1Å; F752-H765 HydrophobicContact CE2-CB 3.76Å; F752-H765 HydrophobicContact CG-CB 4.28Å; F752-H765 AromaticContact CG-CD2 3.43Å; F752-H765 VanDerWaalsContact CG-CD2 3.43Å; F752-H765 WeakPolarHBondContact CG-CD2 3.29Å; F752-H765 AromaticContact CG-CG 3.85Å; F752-H765 AromaticContact CG-NE2 3.93Å; F752-H765 HydrophobicContact CZ-CB 3.84Å; C755-H765 PolarHBondContact SG-NE2 3.05Å; E759-H765 HydrophobicContact CB-CB 4.06Å; E759-H765 HydrophobicContact CG-CB 4.05Å; C761-H765 PolarHBondContact O-N 3.42Å; D762-H765 WeakPolarHBondContact O-CB 3.46Å; D762-H765 PolarHBondContact O-N 3.5Å; H765-N767 PolarHBondContact O-N 3.16Å; H765-S768 CarbonylContact O-C 3.39Å; H765-S768 PolarHBondContact O-N 2.85Å; H765-S768 PolarHBondContact O-OG 3.3Å; H765-A769 WeakPolarHBondContact O-CB 3.5Å; H765-A769 PolarHBondContact O-N 2.96Å; H765-H773 AromaticContact CE1-NE2 3.22Å; H765-H773 PolarHBondContact CE1-NE2 2.85Å; H765-H773 AromaticContact NE2-CE1 3.7Å; H765-H773 AromaticContact NE2-NE2 2.94Å; H765-H773 PolarHBondContact NE2-NE2 2.72Å
766D87Confident80.2Confident81 Ų8152.7 Ų52.743%0.43330%0.3SS..Hα-helixtrans-70-16.9-177.8-55.3-17.2000112.7D762 C764 M775D762-D766 VanDerWaalsContact O-CG 3.25Å; D762-D766 PolarHBondContact O-N 3.39Å; C764-D766 VanDerWaalsContact C-N 3.32Å; C764-D766 PolarHBondContact O-N 2.7Å; D766-M775 WeakPolarHBondContact OD1-CB 3.42Å; D766-M775 WeakPolarHBondContact OD1-CG 3.5Å
767N85.5Confident80.9Confident117 Ų11759 Ų5963%0.62633%0.331SS*.Hα-helixtrans-93.2-14172.4-84.6-93.4000113.3V763 C764 H765V763-N767 PolarHBondContact O-ND2 3.29Å; C764-N767 CarbonylContact O-C 3.53Å; C764-N767 WeakPolarHBondContact O-CA 3.27Å; C764-N767 PolarHBondContact O-N 3Å; H765-N767 PolarHBondContact O-N 3.16Å
768S74.7Confident81.3Confident39 Ų3957.5 Ų57.527%0.27333%0.328SS..Hα-helixtrans-109-8.7178.1670000113.7E759 C764 H765 V770E759-S768 WeakPolarHBondContact OE1-CB 3.35Å; E759-S768 PolarHBondContact OE1-OG 3.01Å; C764-S768 PolarHBondContact O-N 3.38Å; C764-S768 PolarHBondContact O-OG 3.27Å; H765-S768 CarbonylContact O-C 3.39Å; H765-S768 PolarHBondContact O-N 2.85Å; H765-S768 PolarHBondContact O-OG 3.3Å; S768-V770 PolarHBondContact O-N 2.87Å
769A67.1Low81.4Confident25 Ų2560 Ų6021%0.20734%0.344CS..  trans-68.286.2172.700000112H765 D771H765-A769 WeakPolarHBondContact O-CB 3.5Å; H765-A769 PolarHBondContact O-N 2.96Å; A769-D771 PolarHBondContact O-N 2.84Å
770V60.3Low81.5Confident135 Ų13559.1 Ų59.182%0.81834%0.338SS*.THydrogen-bonded Turntrans-58.7-31.5171.2-176.80000111.6S768S768-V770 PolarHBondContact O-N 2.87Å
771D61Low81.4Confident92 Ų9258.3 Ų58.349%0.49233%0.334SS..THydrogen-bonded Turntrans-90.1-6-165.1-34.6-88.6000113.7R757 A769 H773R757-D771 IonicContact CZ-OD2 2.7Å; R757-D771 IonicContact NH1-OD2 3.47Å; R757-D771 PolarHBondContact NH1-OD2 2.97Å; R757-D771 IonicContact NH2-OD1 2.91Å; R757-D771 IonicContact NH2-OD2 3.91Å; R757-D771 PolarHBondContact NH2-OD2 3.12Å; A769-D771 PolarHBondContact O-N 2.84Å; D771-H773 VanDerWaalsContact C-N 3.29Å; D771-H773 PolarHBondContact O-N 2.95Å
772G65.8Low81.4Confident64 Ų6458.4 Ų58.466%0.6633%0.334SS*.  trans67.317.8174.300000116.4
773H73.6Confident81.5Confident44 Ų4456.3 Ų56.320%0.20432%0.323CS..  trans-70154.3-179.964.6-84.5000112.9C754 H765 D771C754-H773 VanDerWaalsContact SG-CD2 3.51Å; H765-H773 AromaticContact CE1-NE2 3.22Å; H765-H773 PolarHBondContact CE1-NE2 2.85Å; H765-H773 AromaticContact NE2-CE1 3.7Å; H765-H773 AromaticContact NE2-NE2 2.94Å; H765-H773 PolarHBondContact NE2-NE2 2.72Å; D771-H773 VanDerWaalsContact C-N 3.29Å; D771-H773 PolarHBondContact O-N 2.95Å
774E75.4Confident81.5Confident116 Ų11653.7 Ų53.754%0.54231%0.307SS..  trans-68.7136.5176.2-172.1167.6-13500111.5R29 E776R29-E774 IonicContact CZ-OE2 2.72Å; R29-E774 IonicContact NH1-OE1 2.72Å; R29-E774 IonicContact NH1-OE2 2.74Å; R29-E774 PolarHBondContact NH1-OE2 3.22Å; R29-E774 IonicContact NH2-OE2 3.17Å; R29-E774 PolarHBondContact NH2-OE2 3.41Å; E774-E776 PolarHBondContact O-N 2.89Å
775M78.5Confident81.6Confident59 Ų5955.4 Ų55.429%0.29131%0.312SS..  trans-77.2104.2-179.8-176-90.9-64.400110.9F752 D762 D766 L777F752-M775 HydrophobicContact CD1-CG 3.97Å; F752-M775 HydrophobicContact CD1-SD 4.32Å; F752-M775 HydrophobicContact CE1-CG 3.99Å; F752-M775 HydrophobicContact CE1-SD 4.02Å; D762-M775 HydrophobicContact CB-CE 4.09Å; D762-M775 HydrophobicContact CB-SD 4.44Å; D766-M775 WeakPolarHBondContact OD1-CB 3.42Å; D766-M775 WeakPolarHBondContact OD1-CG 3.5Å; M775-L777 HydrophobicContact SD-CD2 4.14Å
776E84.3Confident81.7Confident90 Ų9055.9 Ų55.942%0.42132%0.316SS..PPolyproline II helixtrans-76.7137.6164-71.3-173.814100110.4F752 P753 C754 E774 A778F752-E776 WeakPolarHBondContact CD1-O 3.46Å; P753-E776 HydrophobicContact CG-CB 3.71Å; P753-E776 WeakPolarHBondContact CG-OE2 3.34Å; C754-E776 WeakPolarHBondContact CA-OE2 3.49Å; C754-E776 HydrophobicContact CB-CB 3.97Å; C754-E776 HydrophobicContact CB-CG 3.87Å; C754-E776 PolarHBondContact N-OE2 3.35Å; E774-E776 PolarHBondContact O-N 2.89Å; E776-A778 PolarHBondContact O-N 2.92Å
777L88.3Confident81.8Confident140 Ų14052.1 Ų52.173%0.73330%0.296SS*.PPolyproline II helixtrans-60.6133.8178.9-67175.3000112.2P753 M775 T779P753-L777 WeakPolarHBondContact CD-O 3.4Å; P753-L777 WeakPolarHBondContact CG-O 3.35Å; M775-L777 HydrophobicContact SD-CD2 4.14Å; L777-T779 PolarHBondContact O-N 2.98Å
778A87.9Confident81.9Confident11 Ų1149 Ų499%0.09128%0.276CS..PPolyproline II helixtrans-61119.5-176.800000113.6L750 R751 F752 E776 F792L750-A778 HydrophobicContact CB-CB 3.67Å; L750-A778 HydrophobicContact CD1-CB 4.35Å; L750-A778 HydrophobicContact CG-CB 4.44Å; R751-A778 WeakPolarHBondContact O-CA 3.5Å; R751-A778 VanDerWaalsContact O-CB 3.25Å; R751-A778 WeakPolarHBondContact O-CB 3.22Å; F752-A778 HydrophobicContact CD1-CB 4.36Å; F752-A778 HydrophobicContact CE1-CB 4.27Å; F752-A778 HydrophobicContact CZ-CB 4.35Å; E776-A778 PolarHBondContact O-N 2.92Å; A778-F792 VanDerWaalsContact O-CB 3.3Å; A778-F792 WeakPolarHBondContact O-CB 3.32Å; A778-F792 WeakPolarHBondContact O-CD2 3.42Å; A778-F792 WeakPolarHBondContact O-CG 3.46Å
779T88.3Confident82.6Confident69 Ų6947.8 Ų47.842%0.42327%0.266SS..SBendtrans-83.4-16.518054.50000113.5R751 P753 L777 F792R751-T779 PolarHBondContact O-N 3.02Å; P753-T779 HydrophobicContact CG-CG2 4.11Å; L777-T779 PolarHBondContact O-N 2.98Å; T779-F792 VanDerWaalsContact C-CB 3.47Å; T779-F792 WeakPolarHBondContact O-CB 3.4Å; T779-F792 PolarHBondContact O-N 2.82Å
780R90Very high83.6Confident24 Ų2446.9 Ų46.99%0.09126%0.258CS..EExtended strand (participates in β ladder)trans-136.7158.1-178-61.7178.162.9100.6-10.6111.2F664 S684 R751 E789 Q790F664-R780 PolarHBondContact O-NH1 3.4Å; S684-R780 PolarHBondContact O-NH2 3.48Å; R751-R780 HydrophobicContact CB-CB 4.13Å; R751-R780 PolarHBondContact N-O 3.39Å; R780-E789 WeakPolarHBondContact CD-OE1 3.45Å; R780-E789 IonicContact CZ-OE1 3.5Å; R780-E789 IonicContact NE-OE1 3.54Å; R780-E789 PolarHBondContact NE-OE1 2.99Å; R780-E789 IonicContact NH2-OE1 2.67Å; R780-Q790 WeakPolarHBondContact CA-O 3.29Å
781M91.4Very high85.1Confident0 Ų044.6 Ų44.60%025%0.246CC..EExtended strand (participates in β ladder)trans-14214617965.9-169.8-178.500111.7R748 W749 L750 Q790 F792 S793 L805R748-M781 PolarHBondContact NH1-SD 3.14Å; W749-M781 CarbonylContact O-C 3.36Å; W749-M781 WeakPolarHBondContact O-CA 3.33Å; W749-M781 WeakPolarHBondContact O-CB 3Å; L750-M781 HydrophobicContact CD2-CB 3.92Å; M781-Q790 HydrophobicContact CE-CG 4.33Å; M781-Q790 HydrophobicContact CG-CG 4.09Å; M781-Q790 PolarHBondContact N-O 2.94Å; M781-Q790 WeakPolarHBondContact O-CG 3.41Å; M781-Q790 PolarHBondContact O-N 3.29Å; M781-Q790 VanDerWaalsContact O-O 3.11Å; M781-F792 HydrophobicContact SD-CD2 4.47Å; M781-S793 VanDerWaalsContact CE-O 3.26Å; M781-S793 WeakPolarHBondContact CE-O 3.36Å; M781-S793 WeakPolarHBondContact CE-OG 3.46Å; M781-L805 HydrophobicContact CE-CD1 4.18Å; M781-L805 HydrophobicContact SD-CD1 4.49Å
782I90.9Very high86.5Confident4 Ų443.9 Ų43.92%0.02124%0.239CC..EExtended strand (participates in β ladder)trans-103.4128176.3-56.4-170.9000109.2I728 L734 R748 W749 L758 G784 S787 E789I728-I782 HydrophobicContact CD1-CD1 4.12Å; L734-I782 HydrophobicContact CD1-CB 4.21Å; L734-I782 HydrophobicContact CD1-CG2 3.87Å; L734-I782 HydrophobicContact CD2-CG2 4.44Å; L734-I782 HydrophobicContact CG-CG2 4.42Å; R748-I782 WeakPolarHBondContact CA-O 3.47Å; R748-I782 VanDerWaalsContact CB-O 3.26Å; R748-I782 WeakPolarHBondContact CB-O 3.2Å; W749-I782 PolarHBondContact N-O 2.96Å; W749-I782 VanDerWaalsContact N-O 3.12Å; W749-I782 PolarHBondContact O-N 2.92Å; L758-I782 HydrophobicContact CD1-CD1 3.56Å; L758-I782 HydrophobicContact CD2-CD1 3.53Å; L758-I782 HydrophobicContact CD2-CG1 3.97Å; L758-I782 HydrophobicContact CG-CD1 4.19Å; I782-G784 PolarHBondContact O-N 2.92Å; I782-S787 WeakPolarHBondContact CG2-O 3.44Å; I782-E789 HydrophobicContact CD1-CB 4.43Å; I782-E789 HydrophobicContact CG1-CB 3.9Å; I782-E789 HydrophobicContact CG1-CG 3.84Å
783C92.9Very high87.6Confident0 Ų042.1 Ų42.10%022%0.216CC..EExtended strand (participates in β ladder)trans-63.7120.8174.6174.60000111.8F785 C786 S787 K788 C798 L805C783-F785 PolarHBondContact O-N 3.32Å; C783-F785 VanDerWaalsContact O-N 3.14Å; C783-F785 PolarHBondContact SG-N 2.9Å; C783-F785 VanDerWaalsContact SG-N 3.42Å; C783-C786 PolarHBondContact O-N 3.41Å; C783-S787 VanDerWaalsContact O-CA 3.27Å; C783-S787 WeakPolarHBondContact O-CA 3.43Å; C783-S787 PolarHBondContact O-N 3.19Å; C783-K788 HydrophobicContact CB-CB 4.4Å; C783-K788 PolarHBondContact N-O 2.85Å; C783-C798 HydrophobicContact CB-CB 3.84Å; C783-C798 WeakPolarHBondContact CB-SG 3.4Å; C783-C798 VanDerWaalsContact SG-CB 3.56Å; C783-L805 HydrophobicContact CB-CD1 4.03Å; C783-L805 HydrophobicContact CB-CD2 4.14Å; C783-L805 VanDerWaalsContact SG-CD2 3.59Å
784G91.9Very high88Confident0 Ų044 Ų440%023%0.231CC..THydrogen-bonded Turntrans-68.7-8.418000000115.9P733 L734 F737 Y747 I782P733-G784 CarbonylContact C-O 3.33Å; P733-G784 WeakPolarHBondContact CA-O 3.23Å; L734-G784 PolarHBondContact N-O 3.27Å; F737-G784 WeakPolarHBondContact CA-O 3.34Å; F737-G784 WeakPolarHBondContact O-CA 3.42Å; Y747-G784 WeakPolarHBondContact O-CA 3.22Å; Y747-G784 PolarHBondContact O-N 2.81Å; I782-G784 PolarHBondContact O-N 2.92Å
785F91.9Very high88.4Confident53 Ų5344.6 Ų44.623%0.23224%0.238CC..THydrogen-bonded Turntrans-100.8-20.4-179.6-59.1-74.7000114.9F737 Y747 C783 K803 L805F737-F785 HydrophobicContact CB-CD1 4.32Å; F737-F785 HydrophobicContact CB-CE1 4.09Å; F737-F785 AromaticContact CD1-CD1 3.61Å; F737-F785 HydrophobicContact CD1-CD1 3.61Å; F737-F785 AromaticContact CD1-CE1 3.97Å; F737-F785 HydrophobicContact CD1-CE1 3.97Å; F737-F785 HydrophobicContact CE1-CD1 4.25Å; F737-F785 HydrophobicContact CG-CD1 4.18Å; F737-F785 HydrophobicContact CG-CE1 4.09Å; Y747-F785 VanDerWaalsContact CB-CE2 3.44Å; Y747-F785 HydrophobicContact CD1-CE1 4.46Å; Y747-F785 AromaticContact CD1-CZ 3.88Å; Y747-F785 HydrophobicContact CD1-CZ 3.88Å; Y747-F785 HydrophobicContact CD2-CE2 4.14Å; Y747-F785 AromaticContact CD2-CZ 3.83Å; Y747-F785 HydrophobicContact CD2-CZ 3.83Å; Y747-F785 HydrophobicContact CE1-CZ 4.47Å; Y747-F785 HydrophobicContact CE2-CZ 4.43Å; Y747-F785 HydrophobicContact CG-CE1 4.49Å; Y747-F785 AromaticContact CG-CE2 3.82Å; Y747-F785 HydrophobicContact CG-CE2 3.82Å; Y747-F785 AromaticContact CG-CZ 3.53Å; Y747-F785 HydrophobicContact CG-CZ 3.53Å; C783-F785 PolarHBondContact O-N 3.32Å; C783-F785 VanDerWaalsContact O-N 3.14Å; C783-F785 PolarHBondContact SG-N 2.9Å; C783-F785 VanDerWaalsContact SG-N 3.42Å; F785-K803 HydrophobicContact CB-CD 3.66Å; F785-K803 HydrophobicContact CD1-CD 3.84Å; F785-K803 HydrophobicContact CD2-CB 3.64Å; F785-K803 HydrophobicContact CD2-CD 3.48Å; F785-K803 VanDerWaalsContact CD2-CD 3.48Å; F785-K803 HydrophobicContact CD2-CG 4.17Å; F785-K803 HydrophobicContact CE1-CD 4.33Å; F785-K803 HydrophobicContact CE2-CB 3.83Å; F785-K803 HydrophobicContact CE2-CD 4Å; F785-K803 HydrophobicContact CE2-CG 4.47Å; F785-K803 HydrophobicContact CG-CB 4.43Å; F785-K803 HydrophobicContact CG-CD 3.38Å; F785-K803 HydrophobicContact CZ-CD 4.4Å; F785-L805 HydrophobicContact CD2-CD2 4.13Å; F785-L805 HydrophobicContact CE2-CD2 4.35Å
786C90Very high88.9Confident11 Ų1148.7 Ų48.77%0.07425%0.254CS..THydrogen-bonded Turntrans-15117.7-175.369.50000113.8G731 S732 C783 K788 R800 C801G731-C786 WeakPolarHBondContact CA-O 3.46Å; G731-C786 PolarHBondContact N-O 3.49Å; S732-C786 CarbonylContact O-C 3.15Å; S732-C786 VanDerWaalsContact O-CA 3.26Å; S732-C786 WeakPolarHBondContact O-CA 3.43Å; C783-C786 PolarHBondContact O-N 3.41Å; C786-K788 PolarHBondContact O-N 3.43Å; C786-R800 PolarHBondContact O-NH1 3.41Å; C786-C801 PolarHBondContact SG-SG 3.06Å
787S89.1Confident89.2Confident2 Ų246.4 Ų46.41%0.01425%0.247CC..  trans49.919.8178.8-64.40000116.2Q729 S732 L734 I782 C783 E789Q729-S787 VanDerWaalsContact O-CB 3.31Å; Q729-S787 WeakPolarHBondContact O-CB 3.37Å; S732-S787 WeakPolarHBondContact O-CB 3.36Å; S732-S787 PolarHBondContact O-N 2.95Å; S732-S787 PolarHBondContact O-OG 3.38Å; L734-S787 WeakPolarHBondContact CD2-OG 3.36Å; I782-S787 WeakPolarHBondContact CG2-O 3.44Å; C783-S787 VanDerWaalsContact O-CA 3.27Å; C783-S787 WeakPolarHBondContact O-CA 3.43Å; C783-S787 PolarHBondContact O-N 3.19Å; S787-E789 PolarHBondContact O-N 2.66Å
788K87.1Confident89.4Confident50 Ų5039.7 Ų39.722%0.21721%0.212CC..  trans-74.2114.3178.2-179.555.2179.4173.80110.5C783 C786 V799 R800C783-K788 HydrophobicContact CB-CB 4.4Å; C783-K788 PolarHBondContact N-O 2.85Å; C786-K788 PolarHBondContact O-N 3.43Å; K788-V799 HydrophobicContact CG-CG2 4.18Å; K788-R800 HydrophobicContact CB-CB 4.12Å; K788-R800 HydrophobicContact CG-CB 4.07Å
789E89Confident89.6Confident14 Ų1444.4 Ų44.47%0.06524%0.239CC..EExtended strand (participates in β ladder)trans-73.4137.6167-164.7172.2148.100111.7F664 R751 R780 I782 S787F664-E789 WeakPolarHBondContact CD2-OE1 3.43Å; R751-E789 IonicContact CZ-OE1 3.84Å; R751-E789 IonicContact CZ-OE2 3.18Å; R751-E789 VanDerWaalsContact NE-CD 3.33Å; R751-E789 IonicContact NE-OE1 2.76Å; R751-E789 PolarHBondContact NE-OE1 3.19Å; R751-E789 IonicContact NE-OE2 3.91Å; R751-E789 PolarHBondContact NE-OE2 3.04Å; R751-E789 VanDerWaalsContact NE-OE2 3.14Å; R751-E789 IonicContact NH2-OE1 2.66Å; R751-E789 IonicContact NH2-OE2 2.74Å; R751-E789 PolarHBondContact NH2-OE2 2.91Å; R780-E789 WeakPolarHBondContact CD-OE1 3.45Å; R780-E789 IonicContact CZ-OE1 3.5Å; R780-E789 IonicContact NE-OE1 3.54Å; R780-E789 PolarHBondContact NE-OE1 2.99Å; R780-E789 IonicContact NH2-OE1 2.67Å; I782-E789 HydrophobicContact CD1-CB 4.43Å; I782-E789 HydrophobicContact CG1-CB 3.9Å; I782-E789 HydrophobicContact CG1-CG 3.84Å; S787-E789 PolarHBondContact O-N 2.66Å
790Q88.6Confident89.7Confident6 Ų646.4 Ų46.43%0.02824%0.239CC..EExtended strand (participates in β ladder)trans-153.5164-178.159.5-179.329.400111.3R780 M781 P797 V799R780-Q790 WeakPolarHBondContact CA-O 3.29Å; M781-Q790 HydrophobicContact CE-CG 4.33Å; M781-Q790 HydrophobicContact CG-CG 4.09Å; M781-Q790 PolarHBondContact N-O 2.94Å; M781-Q790 WeakPolarHBondContact O-CG 3.41Å; M781-Q790 PolarHBondContact O-N 3.29Å; M781-Q790 VanDerWaalsContact O-O 3.11Å; Q790-P797 PolarHBondContact NE2-O 3.14Å; Q790-V799 HydrophobicContact CB-CG2 4.37Å
791P90.3Very high89.8Confident87 Ų8747.1 Ų47.157%0.56525%0.247SC*.EExtended strand (participates in β ladder)trans-55.6143.6173.3-25.835.6000112.8S793P791-S793 PolarHBondContact O-N 3.23Å
792F91.1Very high89.8Confident78 Ų7853 Ų5334%0.34228%0.278SS..  trans-62134177.8-179.7-80.3000110.1L750 A778 T779 M781L750-F792 HydrophobicContact CD1-CE2 4.42Å; L750-F792 HydrophobicContact CD2-CD2 3.89Å; L750-F792 HydrophobicContact CD2-CE2 3.78Å; A778-F792 VanDerWaalsContact O-CB 3.3Å; A778-F792 WeakPolarHBondContact O-CB 3.32Å; A778-F792 WeakPolarHBondContact O-CD2 3.42Å; A778-F792 WeakPolarHBondContact O-CG 3.46Å; T779-F792 VanDerWaalsContact C-CB 3.47Å; T779-F792 WeakPolarHBondContact O-CB 3.4Å; T779-F792 PolarHBondContact O-N 2.82Å; M781-F792 HydrophobicContact SD-CD2 4.47Å
793S88.7Confident89.8Confident27 Ų2757.8 Ų57.819%0.18930%0.299CS..  trans-155.4144.8168.442.50000109.9R748 M781 P791 K796R748-S793 PolarHBondContact NH1-O 3.18Å; M781-S793 VanDerWaalsContact CE-O 3.26Å; M781-S793 WeakPolarHBondContact CE-O 3.36Å; M781-S793 WeakPolarHBondContact CE-OG 3.46Å; P791-S793 PolarHBondContact O-N 3.23Å; S793-K796 WeakPolarHBondContact OG-CB 3.21Å
794T83.5Confident89.7Confident84 Ų8462.3 Ų62.352%0.51532%0.321SS..SBendtrans-74.9-38.3-175.6-43.50000111.7S806T794-S806 VanDerWaalsContact O-CB 3.23Å; T794-S806 WeakPolarHBondContact O-CB 3.45Å; T794-S806 PolarHBondContact O-OG 2.8Å
795N83.4Confident89.6Confident127 Ų12762.3 Ų62.368%0.67932%0.321SS*.SBendtrans-120-2-163.5-59.3-4.8000114.8
796K87.5Confident89.2Confident146 Ų14661 Ų6164%0.63532%0.319SS*.  trans-89.1148.4177.5-61.9-173.1176-175.30110.5S793S793-K796 WeakPolarHBondContact OG-CB 3.21Å
797P91.5Very high88.2Confident41 Ų4162.5 Ų62.527%0.26634%0.336SS..BIsolated β-bridgetrans-72.8-177.9174.931.8-36.1000112.5Q790 D802 K803 M804Q790-P797 PolarHBondContact NE2-O 3.14Å; P797-D802 WeakPolarHBondContact CB-O 3.37Å; P797-K803 WeakPolarHBondContact CA-O 3.26Å; P797-M804 HydrophobicContact CB-CE 3.67Å; P797-M804 HydrophobicContact CG-CE 4.18Å
798C92.9Very high86.8Confident0 Ų067.5 Ų67.50%037%0.367CS..  trans-72.2124.5164.6176.70000112.1C783 R800 C801 D802 K803 L805C783-C798 HydrophobicContact CB-CB 3.84Å; C783-C798 WeakPolarHBondContact CB-SG 3.4Å; C783-C798 VanDerWaalsContact SG-CB 3.56Å; C798-R800 PolarHBondContact O-N 3.08Å; C798-R800 PolarHBondContact SG-N 3.37Å; C798-C801 PolarHBondContact O-N 3.4Å; C798-D802 WeakPolarHBondContact O-CA 3.43Å; C798-D802 PolarHBondContact O-N 2.84Å; C798-K803 PolarHBondContact N-O 2.83Å; C798-L805 HydrophobicContact CB-CD1 4.35Å; C798-L805 HydrophobicContact CB-CD2 4.2Å; C798-L805 HydrophobicContact CB-CG 4.5Å
799V91.5Very high85.3Confident109 Ų10976.4 Ų76.466%0.66140%0.399SS*.THydrogen-bonded Turntrans-64.44.3178.7-56.20000115.8K788 Q790K788-V799 HydrophobicContact CG-CG2 4.18Å; Q790-V799 HydrophobicContact CB-CG2 4.37Å
800R90.4Very high83.8Confident112 Ų11278.3 Ų78.342%0.42341%0.414SS..THydrogen-bonded Turntrans-117.6-27.3175.6173.9-175.8-80.8150.3-4.5113.4D730 C786 K788 C798D730-R800 IonicContact OD2-CZ 3.15Å; D730-R800 IonicContact OD2-NH1 2.69Å; D730-R800 PolarHBondContact OD2-NH1 3.29Å; D730-R800 IonicContact OD2-NH2 2.7Å; D730-R800 PolarHBondContact OD2-NH2 2.88Å; C786-R800 PolarHBondContact O-NH1 3.41Å; K788-R800 HydrophobicContact CB-CB 4.12Å; K788-R800 HydrophobicContact CG-CB 4.07Å; C798-R800 PolarHBondContact O-N 3.08Å; C798-R800 PolarHBondContact SG-N 3.37Å
801C92.3Very high82.1Confident38 Ų3884.2 Ų84.226%0.25746%0.456SS..THydrogen-bonded Turntrans-142.47.8-169.6710000114.7C786 C798 K803C786-C801 PolarHBondContact SG-SG 3.06Å; C798-C801 PolarHBondContact O-N 3.4Å; C801-K803 PolarHBondContact O-N 2.86Å
802D91.9Very high80.3Confident123 Ų12387.1 Ų87.166%0.65846%0.462SS*.  trans56.84172.8-58.3-62.6000117.6P797 C798P797-D802 WeakPolarHBondContact CB-O 3.37Å; C798-D802 WeakPolarHBondContact O-CA 3.43Å; C798-D802 PolarHBondContact O-N 2.84Å
803K90.5Very high78.5Confident106 Ų10689.3 Ų89.346%0.46147%0.468SS..  trans-68.4136175-65.6175-165.2-60.20111.1F785 P797 C798 C801 L805F785-K803 HydrophobicContact CB-CD 3.66Å; F785-K803 HydrophobicContact CD1-CD 3.84Å; F785-K803 HydrophobicContact CD2-CB 3.64Å; F785-K803 HydrophobicContact CD2-CD 3.48Å; F785-K803 VanDerWaalsContact CD2-CD 3.48Å; F785-K803 HydrophobicContact CD2-CG 4.17Å; F785-K803 HydrophobicContact CE1-CD 4.33Å; F785-K803 HydrophobicContact CE2-CB 3.83Å; F785-K803 HydrophobicContact CE2-CD 4Å; F785-K803 HydrophobicContact CE2-CG 4.47Å; F785-K803 HydrophobicContact CG-CB 4.43Å; F785-K803 HydrophobicContact CG-CD 3.38Å; F785-K803 HydrophobicContact CZ-CD 4.4Å; P797-K803 WeakPolarHBondContact CA-O 3.26Å; C798-K803 PolarHBondContact N-O 2.83Å; C801-K803 PolarHBondContact O-N 2.86Å; K803-L805 WeakPolarHBondContact O-CD2 3.4Å
804M90.4Very high76.6Confident94 Ų9493 Ų9346%0.46348%0.482SS..BIsolated β-bridgetrans-65.3128.8170.1-73.3-80.1104.100110.4P797P797-M804 HydrophobicContact CB-CE 3.67Å; P797-M804 HydrophobicContact CG-CE 4.18Å
805L89.8Confident74.9Confident1 Ų192.6 Ų92.61%0.00550%0.495CS..  trans-98.9-11-177.4-52.5-172.2000113.9Y747 R748 M781 C783 F785 C798 K803Y747-L805 PolarHBondContact N-O 3.18Å; R748-L805 HydrophobicContact CB-CB 4.12Å; R748-L805 HydrophobicContact CB-CD1 4.29Å; R748-L805 HydrophobicContact CG-CB 4.22Å; M781-L805 HydrophobicContact CE-CD1 4.18Å; M781-L805 HydrophobicContact SD-CD1 4.49Å; C783-L805 HydrophobicContact CB-CD1 4.03Å; C783-L805 HydrophobicContact CB-CD2 4.14Å; C783-L805 VanDerWaalsContact SG-CD2 3.59Å; F785-L805 HydrophobicContact CD2-CD2 4.13Å; F785-L805 HydrophobicContact CE2-CD2 4.35Å; C798-L805 HydrophobicContact CB-CD1 4.35Å; C798-L805 HydrophobicContact CB-CD2 4.2Å; C798-L805 HydrophobicContact CB-CG 4.5Å; K803-L805 WeakPolarHBondContact O-CD2 3.4Å
806S84.5Confident73Confident25 Ų2590.5 Ų90.518%0.17550%0.503CS..BIsolated β-bridgetrans-128.9137178.9-52.90000109.6T794 T808T794-S806 VanDerWaalsContact O-CB 3.23Å; T794-S806 WeakPolarHBondContact O-CB 3.45Å; T794-S806 PolarHBondContact O-OG 2.8Å; S806-T808 PolarHBondContact O-N 3.34Å
807G68.1Low71.4Confident43 Ų4393.1 Ų93.144%0.44351%0.514SS..  trans-71.3115.8168.900000112.3K745 R809K745-G807 PolarHBondContact O-N 2.93Å; K745-G807 VanDerWaalsContact O-N 3.08Å; G807-R809 PolarHBondContact O-N 3.39Å
808T59.8Low69.6Low107 Ų10792.6 Ų92.666%0.65652%0.516SS*.  trans-55.7132.3178-39.10000111.9S806S806-T808 PolarHBondContact O-N 3.34Å
809R55.8Low67.7Low236 Ų23698.6 Ų98.689%0.89156%0.557SS**  trans-109.687.7174.9-69.3-178.467177.4-0.4110.6G807 S811G807-R809 PolarHBondContact O-N 3.39Å; R809-S811 PolarHBondContact O-N 2.94Å
810S56.7Low66.2Low55 Ų5597.5 Ų97.539%0.38554%0.541SS..  trans-69.8115.8164.127.90000109.9E814S810-E814 WeakPolarHBondContact CB-OE1 3.44Å; S810-E814 PolarHBondContact OG-OE1 2.96Å
811S54.6Low64.8Low129 Ų12996 Ų9690%0.90254%0.541SS*.  trans-89.4-18.2173.254.80000112.8R809R809-S811 PolarHBondContact O-N 2.94Å
812H51.6Low63.6Low149 Ų14998.5 Ų98.569%0.6955%0.549SS*.SBendtrans-127.7162-175.6-157.885.7000110.4E814H812-E814 PolarHBondContact O-N 3.06Å
813W53.4Low62.6Low124 Ų12498.1 Ų98.147%0.4755%0.551SS.*  trans-63119.1179.2-61.976.4000109.9G815 M825 K831W813-G815 VanDerWaalsContact C-N 3.32Å; W813-G815 PolarHBondContact O-N 3.25Å; W813-M825 HydrophobicContact CH2-CE 4.49Å; W813-M825 HydrophobicContact CZ2-CE 4.25Å; W813-K831 HydrophobicContact CH2-CB 4.2Å; W813-K831 HydrophobicContact CH2-CD 4.04Å; W813-K831 HydrophobicContact CZ2-CB 3.84Å; W813-K831 HydrophobicContact CZ2-CD 3.35Å; W813-K831 HydrophobicContact CZ2-CG 4.23Å
814E49.2Very low61.2Low103 Ų10396.7 Ų96.748%0.48155%0.551SS.*  trans-72.580-174.5-59.3168.8175.700111.2S810 H812 G816 K817 G818S810-E814 WeakPolarHBondContact CB-OE1 3.44Å; S810-E814 PolarHBondContact OG-OE1 2.96Å; H812-E814 PolarHBondContact O-N 3.06Å; E814-G816 PolarHBondContact O-N 2.69Å; E814-K817 PolarHBondContact O-N 3.49Å; E814-G818 PolarHBondContact O-N 2.88Å; E814-G818 WeakPolarHBondContact OE2-CA 3.41Å
815G47.5Very low60.1Low77 Ų7793.6 Ų93.679%0.79454%0.536SS*.THydrogen-bonded Turntrans54.425.9167.800000115.9W813 K817W813-G815 VanDerWaalsContact C-N 3.32Å; W813-G815 PolarHBondContact O-N 3.25Å; G815-K817 VanDerWaalsContact C-N 3.33Å; G815-K817 PolarHBondContact O-N 2.78Å
816G44.3Very low59Low82 Ų8296.9 Ų96.985%0.84556%0.559SS**THydrogen-bonded Turntrans77.16.6-174.800000116.1E814E814-G816 PolarHBondContact O-N 2.69Å
817K52.1Low58.7Low201 Ų201106 Ų10687%0.87459%0.59SS**THydrogen-bonded Turntrans-118.2-20.4-177.9-64.7-175.4179.8179.80115.2E814 G815E814-K817 PolarHBondContact O-N 3.49Å; G815-K817 VanDerWaalsContact C-N 3.33Å; G815-K817 PolarHBondContact O-N 2.78Å
818G53.9Low59.2Low30 Ų30113.7 Ų113.731%0.30961%0.611SS.*  trans-67.6134-178.600000114.9E814E814-G818 PolarHBondContact O-N 2.88Å; E814-G818 WeakPolarHBondContact OE2-CA 3.41Å
819C53.2Low59.9Low127 Ų127111 Ų11186%0.85859%0.592SS**  trans-79.2139-179.4-164.30000112.3N821C819-N821 VanDerWaalsContact C-N 3.34Å; C819-N821 PolarHBondContact O-N 2.88Å
820R60.4Low61Low85 Ų85104.7 Ų104.732%0.32159%0.585SS.*  trans-72.673.8-168.1-167-167.3-157.5135.1-4.3113.4Q822 M825 K831 S834R820-Q822 PolarHBondContact O-N 2.95Å; R820-Q822 VanDerWaalsContact O-N 3.09Å; R820-M825 HydrophobicContact CG-SD 3.79Å; R820-K831 VanDerWaalsContact CZ-O 3.3Å; R820-K831 PolarHBondContact NE-O 2.73Å; R820-K831 PolarHBondContact NH2-O 2.83Å; R820-S834 VanDerWaalsContact CZ-O 3.29Å; R820-S834 PolarHBondContact NH2-O 3.08Å; R820-S834 PolarHBondContact NH2-OG 2.95Å
821N61.9Low61.8Low81 Ų81106.9 Ų106.943%0.43359%0.587SS.*  trans-75.399.6-175-167.1-27.2000112.5C819 V823 T824 M825C819-N821 VanDerWaalsContact C-N 3.34Å; C819-N821 PolarHBondContact O-N 2.88Å; N821-V823 PolarHBondContact O-N 3.07Å; N821-V823 VanDerWaalsContact OD1-CB 3.32Å; N821-V823 WeakPolarHBondContact OD1-CB 3.38Å; N821-V823 PolarHBondContact OD1-N 2.66Å; N821-T824 PolarHBondContact O-N 2.79Å; N821-T824 PolarHBondContact O-OG1 2.97Å; N821-T824 VanDerWaalsContact O-OG1 3.05Å; N821-M825 WeakPolarHBondContact O-CG 3.26Å; N821-M825 PolarHBondContact O-N 3.43Å
822Q67.3Low62.9Low90 Ų90101.8 Ų101.842%0.42155%0.549SS..THydrogen-bonded Turntrans-57.7-21.3179.5-62.9-175.319.900113.7R820 K832R820-Q822 PolarHBondContact O-N 2.95Å; R820-Q822 VanDerWaalsContact O-N 3.09Å; Q822-K832 WeakPolarHBondContact O-CE 3.38Å; Q822-K832 PolarHBondContact O-NZ 2.96Å
823V70.2Confident64.2Low116 Ų116100.8 Ų100.870%0.70354%0.54SS*.THydrogen-bonded Turntrans-74.7-30.2179-172.40000111.8N821N821-V823 PolarHBondContact O-N 3.07Å; N821-V823 VanDerWaalsContact OD1-CB 3.32Å; N821-V823 WeakPolarHBondContact OD1-CB 3.38Å; N821-V823 PolarHBondContact OD1-N 2.66Å
824T61.7Low64.9Low75 Ų7597.1 Ų97.146%0.4653%0.533SS..THydrogen-bonded Turntrans-92.3-27.7178.956.60000113.3N821N821-T824 PolarHBondContact O-N 2.79Å; N821-T824 PolarHBondContact O-OG1 2.97Å; N821-T824 VanDerWaalsContact O-OG1 3.05Å
825M65.3Low65.8Low29 Ų2997.2 Ų97.214%0.14353%0.534CS..SBendtrans-62.3139.4179.6-66.8-177.278.300112.7W813 R820 N821 D829 K831 K832W813-M825 HydrophobicContact CH2-CE 4.49Å; W813-M825 HydrophobicContact CZ2-CE 4.25Å; R820-M825 HydrophobicContact CG-SD 3.79Å; N821-M825 WeakPolarHBondContact O-CG 3.26Å; N821-M825 PolarHBondContact O-N 3.43Å; M825-D829 HydrophobicContact CE-CB 4.46Å; M825-D829 WeakPolarHBondContact CE-OD2 3.42Å; M825-K831 HydrophobicContact CE-CB 4.03Å; M825-K832 HydrophobicContact CB-CB 4.17Å; M825-K832 HydrophobicContact CB-CD 4.14Å; M825-K832 HydrophobicContact CB-CG 4.06Å; M825-K832 HydrophobicContact CE-CB 4.36Å; M825-K832 PolarHBondContact O-NZ 3.19Å
826S68.7Low66.6Low70 Ų7097.8 Ų97.849%0.4952%0.518SS..  trans-58.5142.3176.8178.20000112K828 D829 K832S826-K828 PolarHBondContact O-N 3.1Å; S826-K828 PolarHBondContact OG-N 2.87Å; S826-K828 VanDerWaalsContact OG-N 3.14Å; S826-D829 WeakPolarHBondContact O-CB 3.28Å; S826-D829 PolarHBondContact O-N 2.75Å; S826-D829 VanDerWaalsContact O-N 3.08Å; S826-K832 VanDerWaalsContact O-CD 3.24Å; S826-K832 WeakPolarHBondContact O-CD 3.28Å
827R77.5Confident67.5Low218 Ų218101.2 Ų101.282%0.82352%0.516SS*.THydrogen-bonded Turntrans-61.1-19.5170-91.6-179.3161.6160.4-6.2113.2
828K78.5Confident68Low203 Ų20398.3 Ų98.388%0.88350%0.504SS*.THydrogen-bonded Turntrans-90.8-2.8175.6-61.3-171.7177.7-173.60114S826S826-K828 PolarHBondContact O-N 3.1Å; S826-K828 PolarHBondContact OG-N 2.87Å; S826-K828 VanDerWaalsContact OG-N 3.14Å
829D73.6Confident68.4Low50 Ų50103.8 Ų103.827%0.26753%0.531SS..  trans-82.5115.9178.8-174.9-14.7000110.6M825 S826 K831 K832M825-D829 HydrophobicContact CE-CB 4.46Å; M825-D829 WeakPolarHBondContact CE-OD2 3.42Å; S826-D829 WeakPolarHBondContact O-CB 3.28Å; S826-D829 PolarHBondContact O-N 2.75Å; S826-D829 VanDerWaalsContact O-N 3.08Å; D829-K831 PolarHBondContact O-N 3.2Å; D829-K831 VanDerWaalsContact O-N 3.16Å; D829-K831 WeakPolarHBondContact OD1-CA 3.31Å; D829-K831 VanDerWaalsContact OD1-CB 3.32Å; D829-K831 WeakPolarHBondContact OD1-CB 3.09Å; D829-K831 PolarHBondContact OD1-N 2.65Å; D829-K832 HydrophobicContact CB-CB 4.45Å; D829-K832 WeakPolarHBondContact O-CB 3.46Å; D829-K832 PolarHBondContact O-N 3.38Å
830S78.5Confident68.7Low105 Ų105103.6 Ų103.673%0.73452%0.52SS*.THydrogen-bonded Turntrans-60.4-22.8177.961.60000113.3K832S830-K832 VanDerWaalsContact C-N 3.34Å
831K73.6Confident68.9Low100 Ų100103.1 Ų103.144%0.43553%0.53SS..THydrogen-bonded Turntrans-83.5-4.2174.6-61.2178.5-178.5176.70112.9W813 R820 M825 D829W813-K831 HydrophobicContact CH2-CB 4.2Å; W813-K831 HydrophobicContact CH2-CD 4.04Å; W813-K831 HydrophobicContact CZ2-CB 3.84Å; W813-K831 HydrophobicContact CZ2-CD 3.35Å; W813-K831 HydrophobicContact CZ2-CG 4.23Å; R820-K831 VanDerWaalsContact CZ-O 3.3Å; R820-K831 PolarHBondContact NE-O 2.73Å; R820-K831 PolarHBondContact NH2-O 2.83Å; M825-K831 HydrophobicContact CE-CB 4.03Å; D829-K831 PolarHBondContact O-N 3.2Å; D829-K831 VanDerWaalsContact O-N 3.16Å; D829-K831 WeakPolarHBondContact OD1-CA 3.31Å; D829-K831 VanDerWaalsContact OD1-CB 3.32Å; D829-K831 WeakPolarHBondContact OD1-CB 3.09Å; D829-K831 PolarHBondContact OD1-N 2.65Å
832K78.5Confident69.2Low23 Ų23108.2 Ų108.210%0.155%0.548CS..THydrogen-bonded Turntrans-63.5-43.6176.2-179.4168.9174.4122.70112.6Q822 M825 S826 D829 S830Q822-K832 WeakPolarHBondContact O-CE 3.38Å; Q822-K832 PolarHBondContact O-NZ 2.96Å; M825-K832 HydrophobicContact CB-CB 4.17Å; M825-K832 HydrophobicContact CB-CD 4.14Å; M825-K832 HydrophobicContact CB-CG 4.06Å; M825-K832 HydrophobicContact CE-CB 4.36Å; M825-K832 PolarHBondContact O-NZ 3.19Å; S826-K832 VanDerWaalsContact O-CD 3.24Å; S826-K832 WeakPolarHBondContact O-CD 3.28Å; D829-K832 HydrophobicContact CB-CB 4.45Å; D829-K832 WeakPolarHBondContact O-CB 3.46Å; D829-K832 PolarHBondContact O-N 3.38Å; S830-K832 VanDerWaalsContact C-N 3.34Å
833Y78.7Confident69.2Low127 Ų127113 Ų11350%0.49857%0.568SS.*THydrogen-bonded Turntrans-105.5-15.2-176.4-53.8-69.5000113.8I836Y833-I836 HydrophobicContact CD1-CD1 4.13Å; Y833-I836 WeakPolarHBondContact O-CG1 3.01Å; Y833-I836 PolarHBondContact O-N 2.58Å
834S68.6Low69Low47 Ų47114.6 Ų114.633%0.32957%0.565SS.*THydrogen-bonded Turntrans-65.5143.2177.390.40000111.3R820R820-S834 VanDerWaalsContact CZ-O 3.29Å; R820-S834 PolarHBondContact NH2-O 3.08Å; R820-S834 PolarHBondContact NH2-OG 2.95Å
835H67.2Low69.3Low106 Ų106115.2 Ų115.249%0.49157%0.569SS.*THydrogen-bonded Turntrans79.7-4-175.2-57.462.4000117.3N837 K838H835-N837 VanDerWaalsContact C-N 3.28Å; H835-N837 PolarHBondContact O-N 3.35Å; H835-K838 VanDerWaalsContact CD2-CD 3.46Å; H835-K838 WeakPolarHBondContact CD2-CD 3.49Å; H835-K838 PolarHBondContact NE2-NZ 2.81Å; H835-K838 VanDerWaalsContact NE2-NZ 3.12Å; H835-K838 PolarHBondContact O-N 2.91Å
836I65.9Low69.3Low89 Ų89122.9 Ų122.946%0.45660%0.601SS.*THydrogen-bonded Turntrans-58.4-41.1174.4-65.1174.9000111.4Y833Y833-I836 HydrophobicContact CD1-CD1 4.13Å; Y833-I836 WeakPolarHBondContact O-CG1 3.01Å; Y833-I836 PolarHBondContact O-N 2.58Å
837N63.1Low69.3Low153 Ų153129.9 Ų129.982%0.81862%0.617SS**THydrogen-bonded Turntrans-93.112.7-176.7-61.17.1000114.1H835 V839H835-N837 VanDerWaalsContact C-N 3.28Å; H835-N837 PolarHBondContact O-N 3.35Å; N837-V839 PolarHBondContact O-N 2.88Å
838K62.5Low68.5Low141 Ų141126.4 Ų126.461%0.61362%0.615SS**  trans-85.595.9-179.8-103.6179.81791780111H835 I840H835-K838 VanDerWaalsContact CD2-CD 3.46Å; H835-K838 WeakPolarHBondContact CD2-CD 3.49Å; H835-K838 PolarHBondContact NE2-NZ 2.81Å; H835-K838 VanDerWaalsContact NE2-NZ 3.12Å; H835-K838 PolarHBondContact O-N 2.91Å; K838-I840 PolarHBondContact O-N 2.84Å; K838-I840 VanDerWaalsContact O-N 3.14Å
839V62.2Low67.4Low144 Ų144128.7 Ų128.787%0.87363%0.625SS**  trans-55.4115.8171.7-175.30000109.8N837 S841N837-V839 PolarHBondContact O-N 2.88Å; V839-S841 PolarHBondContact O-N 3.35Å
840I58.6Low67Low124 Ų124132.7 Ų132.764%0.63664%0.643SS**  trans-77.2121.1176-58.7175.7000108K838 K844K838-I840 PolarHBondContact O-N 2.84Å; K838-I840 VanDerWaalsContact O-N 3.14Å; I840-K844 HydrophobicContact CG2-CB 4.42Å
841S65.1Low66.4Low75 Ų75134.1 Ų134.152%0.52464%0.638SS.*  trans-66.1137.6179.8670000111.3V839 K843 K844V839-S841 PolarHBondContact O-N 3.35Å; S841-K843 PolarHBondContact O-N 3.14Å; S841-K844 PolarHBondContact O-N 2.75Å
842K67.3Low66Low188 Ų188136 Ų13682%0.81765%0.649SS**Hα-helixtrans-54.8-22.7-179.4-66.8-177.9178.4178.60113.5K844 T845 K846K842-K844 VanDerWaalsContact C-N 3.29Å; K842-K844 PolarHBondContact O-N 2.63Å; K842-T845 PolarHBondContact O-OG1 2.91Å; K842-K846 PolarHBondContact O-N 3.25Å
843K68.5Low65.3Low191 Ų191142.6 Ų142.683%0.8368%0.682SS**Hα-helixtrans-70.4-20.6176.8-150.5171.6-171.5176.50113.2S841S841-K843 PolarHBondContact O-N 3.14Å
844K66.2Low64.5Low148 Ų148143.6 Ų143.664%0.64369%0.693SS**Hα-helixtrans-92.2-33.8178.2-158.7169.7-172.6175.50113.2I840 S841 K842 K846 R847I840-K844 HydrophobicContact CG2-CB 4.42Å; S841-K844 PolarHBondContact O-N 2.75Å; K842-K844 VanDerWaalsContact C-N 3.29Å; K842-K844 PolarHBondContact O-N 2.63Å; K844-K846 VanDerWaalsContact C-N 3.31Å; K844-K846 PolarHBondContact O-N 3.23Å; K844-R847 PolarHBondContact O-N 3.38Å
845T66.6Low64.2Low89 Ų89150.1 Ų150.155%0.54672%0.717SS.*Hα-helixtrans-66.2-31.4172.428.50000112.7K842 R847 N848K842-T845 PolarHBondContact O-OG1 2.91Å; T845-R847 PolarHBondContact O-N 3.44Å; T845-R847 VanDerWaalsContact O-N 3.14Å; T845-N848 PolarHBondContact O-N 3.44Å
846K66.5Low64Low189 Ų189153.2 Ų153.282%0.82273%0.733SS**THydrogen-bonded Turntrans-75.39.6177.5-139.8-173.9-174.9-171.40115.1K842 K844K842-K846 PolarHBondContact O-N 3.25Å; K844-K846 VanDerWaalsContact C-N 3.31Å; K844-K846 PolarHBondContact O-N 3.23Å
847R68.4Low63.9Low218 Ų218158.2 Ų158.282%0.82376%0.755SS**THydrogen-bonded Turntrans-126.45.4177.8-150.7178.2-174-1791.6113.4K844 T845K844-R847 PolarHBondContact O-N 3.38Å; T845-R847 PolarHBondContact O-N 3.44Å; T845-R847 VanDerWaalsContact O-N 3.14Å
848N60.6Low63.9Low144 Ų144158.6 Ų158.677%0.7775%0.749SS**  trans-124.113.2176.3-77.847.4000111.6T845T845-N848 PolarHBondContact O-N 3.44Å
849K54.6Low64Low252 Ų252160.2 Ų160.2100%1.09676%0.762SS**  trans-1080151.7-89.2-164.5170.4-165.60106.4

Retrieved 849 of 849 residues in 1110.7 ms (Link to these results)

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