A0A077Z2D5_TRITR Loading...

Probable deoxycytidylate deaminase

Supplies the nucleotide substrate for thymidylate synthetase.

AlphaFold DB , UniProt , Accession A0A077Z2D5, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 174 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
1M53.9Low89Confident243 Ų24385.5 Ų85.5100%1.19743%0.426SS*.  0118.30-169177.9-7300106.4
2V72.9Confident89.6Confident124 Ų12480.9 Ų80.975%0.75241%0.409SS*.  trans-95.6115.9179.4-176.10000106.6R149V2-R149 VanDerWaalsContact CG1-NH1 3.32Å
3F86.6Confident90.2Very high151 Ų15177.6 Ų77.666%0.66239%0.393SS*.PPolyproline II helixtrans-74.2147.8173.8179.4-103000109.7R149F3-R149 PolarHBondContact O-NH1 3.23Å; F3-R149 VanDerWaalsContact O-NH1 3.14Å; F3-R149 PolarHBondContact O-NH2 3.14Å
4L89.7Confident90.8Very high40 Ų4072.1 Ų72.121%0.20937%0.365CS..PPolyproline II helixtrans-102.3123.2173.8-168.262.1000107.7D8 F9 V152L4-D8 HydrophobicContact CD1-CB 3.55Å; L4-D8 HydrophobicContact CG-CB 3.94Å; L4-F9 HydrophobicContact CD2-CB 3.78Å; L4-F9 HydrophobicContact CD2-CD2 4.08Å; L4-F9 HydrophobicContact CD2-CG 4.45Å; L4-F9 HydrophobicContact CG-CB 4.01Å; L4-V152 HydrophobicContact CD1-CG2 3.69Å; L4-V152 HydrophobicContact CD2-CG1 4.23Å; L4-V152 HydrophobicContact CD2-CG2 4.35Å
5E94.4Very high91.2Very high108 Ų10868.1 Ų68.151%0.50535%0.348SS..PPolyproline II helixtrans-65.4151.1176.9-62.9-176.817900110.4D7 D8 F9 S148E5-D7 VanDerWaalsContact C-N 3.34Å; E5-D7 PolarHBondContact O-N 2.81Å; E5-D8 WeakPolarHBondContact O-CB 3.36Å; E5-D8 PolarHBondContact O-N 3.11Å; E5-D8 VanDerWaalsContact O-N 3.1Å; E5-F9 WeakPolarHBondContact O-CB 3.2Å; E5-F9 PolarHBondContact O-N 3.49Å; E5-S148 WeakPolarHBondContact OE2-CB 3.25Å
6D96Very high91.6Very high93 Ų9368.6 Ų68.650%0.49735%0.351SS..Hα-helixtrans-54.7-47.2-172.1-69.4-11000112.6D8 F9 F10D6-D8 PolarHBondContact O-N 3.05Å; D6-F9 WeakPolarHBondContact O-CB 3.49Å; D6-F9 PolarHBondContact O-N 2.86Å; D6-F9 VanDerWaalsContact O-N 3.14Å; D6-F10 HydrophobicContact CB-CD2 4.23Å; D6-F10 HydrophobicContact CB-CE2 3.85Å; D6-F10 WeakPolarHBondContact O-CD2 3.49Å; D6-F10 WeakPolarHBondContact O-CG 3.38Å; D6-F10 PolarHBondContact O-N 3.15Å
7D97Very high91.9Very high74 Ų7465.2 Ų65.240%0.39633%0.334SS..Hα-helixtrans-61.6-44.5178.6-77.3-18.5000112.1E5 F9 M11 Y95 F145E5-D7 VanDerWaalsContact C-N 3.34Å; E5-D7 PolarHBondContact O-N 2.81Å; D7-F9 VanDerWaalsContact C-N 3.3Å; D7-F9 PolarHBondContact O-N 3.41Å; D7-M11 WeakPolarHBondContact O-CB 3.31Å; D7-M11 PolarHBondContact O-N 3.19Å; D7-Y95 HydrophobicContact CB-CE1 4.24Å; D7-Y95 VanDerWaalsContact OD1-CE1 3.25Å; D7-Y95 WeakPolarHBondContact OD1-CE1 3.14Å; D7-Y95 VanDerWaalsContact OD1-CZ 3.29Å; D7-Y95 PolarHBondContact OD1-OH 2.88Å; D7-F145 HydrophobicContact CB-CD2 4.4Å; D7-F145 HydrophobicContact CB-CE2 4.01Å; D7-F145 WeakPolarHBondContact O-CE2 3.35Å
8D96Very high92.3Very high3 Ų361.8 Ų61.82%0.01632%0.317CS..Hα-helixtrans-63.2-38.9175.4-78.9-5.6000110.9L4 E5 D6 S12 F145 P147 S148 R149L4-D8 HydrophobicContact CD1-CB 3.55Å; L4-D8 HydrophobicContact CG-CB 3.94Å; E5-D8 WeakPolarHBondContact O-CB 3.36Å; E5-D8 PolarHBondContact O-N 3.11Å; E5-D8 VanDerWaalsContact O-N 3.1Å; D6-D8 PolarHBondContact O-N 3.05Å; D8-S12 WeakPolarHBondContact O-CB 3.47Å; D8-S12 PolarHBondContact O-N 2.89Å; D8-S12 PolarHBondContact O-OG 3.29Å; D8-F145 WeakPolarHBondContact OD1-CZ 3.35Å; D8-P147 VanDerWaalsContact OD1-CA 3.32Å; D8-P147 WeakPolarHBondContact OD1-CA 3.45Å; D8-S148 PolarHBondContact OD1-N 3.29Å; D8-S148 VanDerWaalsContact OD2-CB 3.31Å; D8-S148 WeakPolarHBondContact OD2-CB 3.47Å; D8-S148 PolarHBondContact OD2-N 3.04Å; D8-S148 PolarHBondContact OD2-OG 3.26Å; D8-R149 WeakPolarHBondContact OD2-CG 3.42Å; D8-R149 IonicContact OD2-NE 3.22Å; D8-R149 PolarHBondContact OD2-NE 2.9Å
9F96.2Very high92.5Very high95 Ų9562.3 Ų62.342%0.41732%0.317SS..Hα-helixtrans-65.6-53.6178.9172.3-111.2000111.9L4 E5 D6 D7 S12 L13L4-F9 HydrophobicContact CD2-CB 3.78Å; L4-F9 HydrophobicContact CD2-CD2 4.08Å; L4-F9 HydrophobicContact CD2-CG 4.45Å; L4-F9 HydrophobicContact CG-CB 4.01Å; E5-F9 WeakPolarHBondContact O-CB 3.2Å; E5-F9 PolarHBondContact O-N 3.49Å; D6-F9 WeakPolarHBondContact O-CB 3.49Å; D6-F9 PolarHBondContact O-N 2.86Å; D6-F9 VanDerWaalsContact O-N 3.14Å; D7-F9 VanDerWaalsContact C-N 3.3Å; D7-F9 PolarHBondContact O-N 3.41Å; F9-S12 WeakPolarHBondContact O-CB 3.47Å; F9-S12 PolarHBondContact O-N 3.29Å; F9-L13 PolarHBondContact O-N 3.12Å
10F98.2Very high92.7Very high8 Ų867.6 Ų67.64%0.03533%0.333CS..Hα-helixtrans-68.9-36.9-177.5-62.1-53.9000112.4D6 L13 A14 V33 G37 M39 Y95D6-F10 HydrophobicContact CB-CD2 4.23Å; D6-F10 HydrophobicContact CB-CE2 3.85Å; D6-F10 WeakPolarHBondContact O-CD2 3.49Å; D6-F10 WeakPolarHBondContact O-CG 3.38Å; D6-F10 PolarHBondContact O-N 3.15Å; F10-L13 PolarHBondContact O-N 2.84Å; F10-A14 PolarHBondContact O-N 3.28Å; F10-V33 HydrophobicContact CB-CG2 4.17Å; F10-V33 HydrophobicContact CD1-CG2 3.46Å; F10-V33 VanDerWaalsContact CD1-CG2 3.46Å; F10-V33 HydrophobicContact CD2-CG1 4.34Å; F10-V33 HydrophobicContact CD2-CG2 3.82Å; F10-V33 HydrophobicContact CE1-CG1 3.97Å; F10-V33 HydrophobicContact CE1-CG2 3.69Å; F10-V33 HydrophobicContact CE2-CB 4.5Å; F10-V33 HydrophobicContact CE2-CG1 3.75Å; F10-V33 HydrophobicContact CE2-CG2 4.03Å; F10-V33 HydrophobicContact CG-CG2 3.55Å; F10-V33 HydrophobicContact CZ-CB 4.46Å; F10-V33 HydrophobicContact CZ-CG1 3.56Å; F10-V33 HydrophobicContact CZ-CG2 3.99Å; F10-G37 WeakPolarHBondContact CZ-O 3.46Å; F10-M39 HydrophobicContact CE1-CB 4.38Å; F10-Y95 HydrophobicContact CB-CD1 3.97Å; F10-Y95 HydrophobicContact CB-CD2 3.49Å; F10-Y95 VanDerWaalsContact CB-CD2 3.49Å; F10-Y95 HydrophobicContact CB-CE1 4.13Å; F10-Y95 HydrophobicContact CB-CE2 3.67Å; F10-Y95 HydrophobicContact CB-CG 3.66Å; F10-Y95 HydrophobicContact CD2-CD2 4.39Å; F10-Y95 AromaticContact CD2-CE2 3.72Å; F10-Y95 HydrophobicContact CD2-CE2 3.72Å; F10-Y95 AromaticContact CD2-CZ 3.86Å; F10-Y95 HydrophobicContact CG-CD2 4.17Å; F10-Y95 AromaticContact CG-CE2 3.96Å; F10-Y95 HydrophobicContact CG-CE2 3.96Å
11M98.1Very high92.9Very high1 Ų164.5 Ų64.51%0.00532%0.318CS..Hα-helixtrans-68.9-36.5173.2-171.256.777.600111.8D7 L13 A14 A15 Y95 T117 M119 F145D7-M11 WeakPolarHBondContact O-CB 3.31Å; D7-M11 PolarHBondContact O-N 3.19Å; M11-L13 VanDerWaalsContact C-N 3.32Å; M11-L13 PolarHBondContact O-N 3.46Å; M11-A14 PolarHBondContact O-N 3.36Å; M11-A14 HydrophobicContact SD-CB 4.29Å; M11-A15 WeakPolarHBondContact O-CB 3.01Å; M11-A15 PolarHBondContact O-N 3.28Å; M11-Y95 HydrophobicContact CB-CD1 4.32Å; M11-Y95 HydrophobicContact CE-CD1 4.23Å; M11-T117 HydrophobicContact CE-CG2 4.25Å; M11-T117 WeakPolarHBondContact CE-O 3.44Å; M11-M119 HydrophobicContact CE-CB 4.11Å; M11-M119 HydrophobicContact CG-CE 3.29Å; M11-M119 HydrophobicContact SD-CB 3.99Å; M11-M119 HydrophobicContact SD-CE 3.69Å; M11-F145 HydrophobicContact CB-CD1 4.25Å; M11-F145 HydrophobicContact CB-CD2 4.03Å; M11-F145 HydrophobicContact CB-CE1 4Å; M11-F145 HydrophobicContact CB-CE2 3.81Å; M11-F145 HydrophobicContact CB-CG 4.25Å; M11-F145 HydrophobicContact CB-CZ 3.78Å; M11-F145 HydrophobicContact CE-CB 3.71Å; M11-F145 HydrophobicContact CE-CD1 4.38Å; M11-F145 HydrophobicContact CE-CD2 4.42Å; M11-F145 HydrophobicContact CE-CG 3.93Å; M11-F145 HydrophobicContact CG-CD1 3.61Å; M11-F145 HydrophobicContact CG-CD2 4.2Å; M11-F145 HydrophobicContact CG-CE1 3.64Å; M11-F145 HydrophobicContact CG-CE2 4.25Å; M11-F145 HydrophobicContact CG-CG 3.89Å; M11-F145 HydrophobicContact CG-CZ 3.97Å
12S96.3Very high94.9Very high31 Ų3159 Ų5922%0.21729%0.287CS..Hα-helixtrans-63.2-38.7172-65.40000111.8D8 F9 A15 L16 V152D8-S12 WeakPolarHBondContact O-CB 3.47Å; D8-S12 PolarHBondContact O-N 2.89Å; D8-S12 PolarHBondContact O-OG 3.29Å; F9-S12 WeakPolarHBondContact O-CB 3.47Å; F9-S12 PolarHBondContact O-N 3.29Å; S12-A15 PolarHBondContact O-N 3.22Å; S12-L16 VanDerWaalsContact O-CB 3.3Å; S12-L16 WeakPolarHBondContact O-CB 3.37Å; S12-L16 PolarHBondContact O-N 2.48Å; S12-V152 WeakPolarHBondContact OG-CG2 3.25Å
13L97.4Very high95.9Very high38 Ų3853.3 Ų53.320%0.19925%0.253CS..Hα-helixtrans-65.6-41.4175.5-178.158000111.4F9 F10 M11 T17 M39 V42F9-L13 PolarHBondContact O-N 3.12Å; F10-L13 PolarHBondContact O-N 2.84Å; M11-L13 VanDerWaalsContact C-N 3.32Å; M11-L13 PolarHBondContact O-N 3.46Å; L13-T17 VanDerWaalsContact O-CB 3.22Å; L13-T17 WeakPolarHBondContact O-CB 3.4Å; L13-T17 PolarHBondContact O-N 3.1Å; L13-T17 PolarHBondContact O-OG1 2.86Å; L13-M39 HydrophobicContact CD2-CE 4.38Å; L13-M39 HydrophobicContact CD2-CG 3.77Å; L13-V42 HydrophobicContact CD1-CG1 4.41Å; L13-V42 HydrophobicContact CD2-CG1 3.84Å; L13-V42 HydrophobicContact CG-CG1 3.88Å
14A98.5Very high96.2Very high0 Ų050.8 Ų50.80%025%0.252CS..Hα-helixtrans-61.3-46.3172.600000111.3F10 M11 T17 A18 G29 C31 T97F10-A14 PolarHBondContact O-N 3.28Å; M11-A14 PolarHBondContact O-N 3.36Å; M11-A14 HydrophobicContact SD-CB 4.29Å; A14-T17 PolarHBondContact O-N 3.3Å; A14-A18 PolarHBondContact O-N 3.23Å; A14-G29 WeakPolarHBondContact O-CA 3.46Å; A14-C31 HydrophobicContact CB-CB 4.15Å; A14-T97 HydrophobicContact CB-CG2 4.28Å
15A97.4Very high96.4Very high13 Ų1353 Ų5311%0.10727%0.266CS..Hα-helixtrans-63.7-42.2178.500000113.2M11 S12 A18 T97 M119 I172M11-A15 WeakPolarHBondContact O-CB 3.01Å; M11-A15 PolarHBondContact O-N 3.28Å; S12-A15 PolarHBondContact O-N 3.22Å; A15-A18 WeakPolarHBondContact O-CB 3.31Å; A15-A18 PolarHBondContact O-N 2.87Å; A15-T97 HydrophobicContact CB-CG2 4.19Å; A15-M119 HydrophobicContact CB-CE 4.44Å; A15-I172 HydrophobicContact CB-CG2 4.34Å
16L96.6Very high96.4Very high76 Ų7649.3 Ų49.340%0.39825%0.251SS..Hα-helixtrans-65.2-43.2174.2-178.463000110.9S12 A18 K19 I154 I172S12-L16 VanDerWaalsContact O-CB 3.3Å; S12-L16 WeakPolarHBondContact O-CB 3.37Å; S12-L16 PolarHBondContact O-N 2.48Å; L16-A18 VanDerWaalsContact C-N 3.28Å; L16-A18 PolarHBondContact O-N 3.14Å; L16-K19 WeakPolarHBondContact O-CB 3.43Å; L16-K19 PolarHBondContact O-N 3.36Å; L16-K19 VanDerWaalsContact O-N 3.15Å; L16-I154 HydrophobicContact CD2-CD1 4.09Å; L16-I172 HydrophobicContact CB-CD1 4.27Å; L16-I172 HydrophobicContact CD1-CD1 4.24Å
17T98Very high96.5Very high10 Ų1048.5 Ų48.56%0.06125%0.245CC..Hα-helixtrans-60.1-39.3176.9-59.40000111.5L13 A14 K19 R20 V42 G43 Y44L13-T17 VanDerWaalsContact O-CB 3.22Å; L13-T17 WeakPolarHBondContact O-CB 3.4Å; L13-T17 PolarHBondContact O-N 3.1Å; L13-T17 PolarHBondContact O-OG1 2.86Å; A14-T17 PolarHBondContact O-N 3.3Å; T17-K19 PolarHBondContact O-N 2.95Å; T17-K19 VanDerWaalsContact O-N 3.14Å; T17-R20 WeakPolarHBondContact O-CB 3.31Å; T17-R20 PolarHBondContact O-N 2.84Å; T17-V42 HydrophobicContact CG2-CB 3.98Å; T17-V42 HydrophobicContact CG2-CG2 4.02Å; T17-G43 WeakPolarHBondContact CG2-O 3.29Å; T17-Y44 HydrophobicContact CG2-CD1 3.73Å; T17-Y44 HydrophobicContact CG2-CG 4.37Å; T17-Y44 WeakPolarHBondContact O-CB 3.15Å
18A98Very high96.5Very high5 Ų545.7 Ų45.74%0.04123%0.23CC..Hα-helixtrans-54-35177.100000112.7A14 A15 L16 R20 S21 Q27 V28 G29A14-A18 PolarHBondContact O-N 3.23Å; A15-A18 WeakPolarHBondContact O-CB 3.31Å; A15-A18 PolarHBondContact O-N 2.87Å; L16-A18 VanDerWaalsContact C-N 3.28Å; L16-A18 PolarHBondContact O-N 3.14Å; A18-R20 PolarHBondContact O-N 2.75Å; A18-R20 VanDerWaalsContact O-N 3.1Å; A18-S21 VanDerWaalsContact O-CB 3.22Å; A18-S21 WeakPolarHBondContact O-CB 3.31Å; A18-S21 PolarHBondContact O-N 2.96Å; A18-Q27 HydrophobicContact CB-CB 4.44Å; A18-V28 VanDerWaalsContact CB-C 3.48Å; A18-G29 VanDerWaalsContact CB-N 3.33Å
19K95.5Very high96.7Very high71 Ų7145.5 Ų45.531%0.30923%0.229SC..THydrogen-bonded Turntrans-67.1-9.7-179.3-59.1-58.6-169.7-176.80114.1L16 T17 S21 F170L16-K19 WeakPolarHBondContact O-CB 3.43Å; L16-K19 PolarHBondContact O-N 3.36Å; L16-K19 VanDerWaalsContact O-N 3.15Å; T17-K19 PolarHBondContact O-N 2.95Å; T17-K19 VanDerWaalsContact O-N 3.14Å; K19-S21 VanDerWaalsContact C-N 3.32Å; K19-F170 HydrophobicContact CB-CE1 4.34Å; K19-F170 HydrophobicContact CB-CZ 4.05Å; K19-F170 HydrophobicContact CD-CE1 4.25Å; K19-F170 HydrophobicContact CD-CZ 3.85Å; K19-F170 HydrophobicContact CG-CE1 3.87Å; K19-F170 HydrophobicContact CG-CZ 3.82Å
20R96.6Very high96.8Very high167 Ų16741 Ų4163%0.6321%0.209SC*.THydrogen-bonded Turntrans-77.5-16.7169-65.5-174.857111.82.2113.5T17 A18 Y44T17-R20 WeakPolarHBondContact O-CB 3.31Å; T17-R20 PolarHBondContact O-N 2.84Å; A18-R20 PolarHBondContact O-N 2.75Å; A18-R20 VanDerWaalsContact O-N 3.1Å; R20-Y44 HydrophobicContact CB-CD1 3.74Å; R20-Y44 HydrophobicContact CB-CD2 3.93Å; R20-Y44 HydrophobicContact CB-CE1 3.59Å; R20-Y44 HydrophobicContact CB-CE2 3.78Å; R20-Y44 HydrophobicContact CB-CG 3.89Å; R20-Y44 HydrophobicContact CG-CD1 4.48Å; R20-Y44 HydrophobicContact CG-CE1 4.25Å; R20-Y44 VanDerWaalsContact NE-CE1 3.27Å; R20-Y44 PolarHBondContact NE-OH 2.83Å; R20-Y44 PolarHBondContact NH2-OH 3.14Å; R20-Y44 WeakPolarHBondContact O-CE2 3.31Å
21S96.9Very high96.8Very high4 Ų440.6 Ų40.63%0.02821%0.208CC..  trans-66.4133.6177.7-1790000111A18 K19 D23 Q27 N45A18-S21 VanDerWaalsContact O-CB 3.22Å; A18-S21 WeakPolarHBondContact O-CB 3.31Å; A18-S21 PolarHBondContact O-N 2.96Å; K19-S21 VanDerWaalsContact C-N 3.32Å; S21-D23 VanDerWaalsContact C-N 3.27Å; S21-D23 WeakPolarHBondContact OG-CB 3.32Å; S21-D23 PolarHBondContact OG-N 3.29Å; S21-Q27 PolarHBondContact O-NE2 2.54Å; S21-N45 WeakPolarHBondContact CB-O 3.44Å; S21-N45 VanDerWaalsContact CB-OD1 3.29Å; S21-N45 WeakPolarHBondContact CB-OD1 3.37Å; S21-N45 PolarHBondContact OG-ND2 3.12Å; S21-N45 PolarHBondContact OG-O 2.93Å; S21-N45 PolarHBondContact OG-OD1 3.04Å
22K95.7Very high96.9Very high126 Ų12640.6 Ų40.655%0.54821%0.208SC..  trans-85.62.5173.4-67.4-177.6-177.5175.60113.4P24 D53 W58K22-P24 VanDerWaalsContact O-CD 3.3Å; K22-P24 WeakPolarHBondContact O-CD 3.18Å; K22-D53 HydrophobicContact CD-CB 3.76Å; K22-D53 WeakPolarHBondContact CD-OD2 3.44Å; K22-D53 VanDerWaalsContact CE-OD2 3.28Å; K22-D53 WeakPolarHBondContact CE-OD2 3.41Å; K22-D53 IonicContact NZ-OD2 3.31Å; K22-D53 PolarHBondContact NZ-OD2 3.34Å; K22-W58 HydrophobicContact CB-CH2 4.23Å; K22-W58 HydrophobicContact CB-CZ2 3.87Å
23D95.8Very high97Very high5 Ų539.3 Ų39.33%0.02720%0.199CC..  trans-64.2115.8176-168.5-39.9000110.4S21 V25 T26 Q27 N45 W58 K69S21-D23 VanDerWaalsContact C-N 3.27Å; S21-D23 WeakPolarHBondContact OG-CB 3.32Å; S21-D23 PolarHBondContact OG-N 3.29Å; D23-V25 PolarHBondContact O-N 2.9Å; D23-V25 PolarHBondContact OD1-N 2.61Å; D23-T26 VanDerWaalsContact CB-O 3.26Å; D23-T26 WeakPolarHBondContact CB-O 3.25Å; D23-T26 PolarHBondContact OD1-N 2.9Å; D23-Q27 WeakPolarHBondContact O-CG 3.47Å; D23-N45 WeakPolarHBondContact CB-ND2 3.47Å; D23-N45 PolarHBondContact OD2-ND2 3.42Å; D23-W58 HydrophobicContact CB-CE3 3.94Å; D23-W58 HydrophobicContact CB-CZ3 3.61Å; D23-K69 IonicContact OD1-NZ 2.78Å; D23-K69 PolarHBondContact OD1-NZ 3.47Å; D23-K69 WeakPolarHBondContact OD2-CD 3.09Å; D23-K69 IonicContact OD2-NZ 2.62Å; D23-K69 PolarHBondContact OD2-NZ 3.47Å
24P92.9Very high97Very high99 Ų9939.3 Ų39.364%0.64320%0.199SC*.SBendtrans-73.6-9.5-174.229.2-33.8000113K22 W58K22-P24 VanDerWaalsContact O-CD 3.3Å; K22-P24 WeakPolarHBondContact O-CD 3.18Å; P24-W58 HydrophobicContact CG-CB 4.36Å
25V92.8Very high96.9Very high85 Ų8546.9 Ų46.952%0.51523%0.234SC..SBendtrans-119.4-31.6-173.1-156.80000113D23 K60D23-V25 PolarHBondContact O-N 2.9Å; D23-V25 PolarHBondContact OD1-N 2.61Å; V25-K60 HydrophobicContact CB-CD 4.21Å; V25-K60 HydrophobicContact CG1-CD 3.97Å; V25-K60 HydrophobicContact CG2-CD 4.34Å
26T94.6Very high96.9Very high31 Ų3152.7 Ų52.719%0.1926%0.263CS..  trans-148.4104.4-175.7-54.70000110.5D23 V28 N45 K60D23-T26 VanDerWaalsContact CB-O 3.26Å; D23-T26 WeakPolarHBondContact CB-O 3.25Å; D23-T26 PolarHBondContact OD1-N 2.9Å; T26-V28 HydrophobicContact CG2-CG2 3.97Å; T26-N45 PolarHBondContact O-ND2 3.45Å; T26-K60 PolarHBondContact OG1-NZ 2.97Å
27Q97.1Very high96.9Very high77 Ų7750.9 Ų50.936%0.3626%0.263SS..  trans-98.6122.7175.4-62.5-177.9-42.200109.1A18 S21 D23A18-Q27 HydrophobicContact CB-CB 4.44Å; S21-Q27 PolarHBondContact O-NE2 2.54Å; D23-Q27 WeakPolarHBondContact O-CG 3.47Å
28V98.5Very high96.9Very high14 Ų1455.9 Ų55.99%0.08529%0.286CS..  trans-123.6139.1-179.7-173.70000108.3A18 T26 Y44 N45 A76 V96 T97 L98A18-V28 VanDerWaalsContact CB-C 3.48Å; T26-V28 HydrophobicContact CG2-CG2 3.97Å; V28-Y44 WeakPolarHBondContact O-CA 3.38Å; V28-Y44 WeakPolarHBondContact O-CB 3.4Å; V28-N45 PolarHBondContact N-OD1 3.4Å; V28-N45 PolarHBondContact O-N 3.32Å; V28-N45 VanDerWaalsContact O-N 3.14Å; V28-N45 PolarHBondContact O-OD1 3.21Å; V28-A76 HydrophobicContact CB-CB 4.09Å; V28-A76 HydrophobicContact CG1-CB 3.77Å; V28-A76 WeakPolarHBondContact O-CB 3.41Å; V28-V96 HydrophobicContact CG1-CG2 4.09Å; V28-T97 WeakPolarHBondContact CA-OG1 3.3Å; V28-L98 HydrophobicContact CG1-CB 4.01Å; V28-L98 HydrophobicContact CG2-CB 4.12Å; V28-L98 HydrophobicContact CG2-CD2 4.06Å
29G98.7Very high96.9Very high0 Ų060 Ų600%031%0.305CS..EExtended strand (participates in β ladder)trans-131152.5174.700000111.3A14 A18 G43 V96 T97A14-G29 WeakPolarHBondContact O-CA 3.46Å; A18-G29 VanDerWaalsContact CB-N 3.33Å; G29-G43 CarbonylContact C-O 3.57Å; G29-G43 WeakPolarHBondContact CA-O 3.25Å; G29-V96 WeakPolarHBondContact O-CA 3.39Å; G29-T97 PolarHBondContact N-OG1 2.68Å; G29-T97 VanDerWaalsContact N-OG1 3.07Å; G29-T97 PolarHBondContact O-N 3.48Å
30A98.9Very high97Very high0 Ų058.4 Ų58.40%030%0.301CS..EExtended strand (participates in β ladder)trans-137.2147.2179.900000110.3V42 G43 A76 A80 M94 Y95 V96A30-V42 CarbonylContact O-C 3.56Å; A30-V42 VanDerWaalsContact O-CA 3.25Å; A30-V42 WeakPolarHBondContact O-CA 3.47Å; A30-V42 WeakPolarHBondContact O-CB 3.35Å; A30-G43 PolarHBondContact N-O 3.33Å; A30-G43 PolarHBondContact O-N 3.35Å; A30-A76 HydrophobicContact CB-CB 4.02Å; A30-A80 HydrophobicContact CB-CB 4Å; A30-M94 HydrophobicContact CB-CG 4.41Å; A30-M94 HydrophobicContact CB-SD 4.2Å; A30-Y95 CarbonylContact C-O 3.51Å; A30-Y95 WeakPolarHBondContact CA-O 3.22Å; A30-V96 HydrophobicContact CB-CB 4.45Å; A30-V96 HydrophobicContact CB-CG2 4.22Å
31C98.8Very high97.1Very high0 Ų050.8 Ų50.80%027%0.273CS..EExtended strand (participates in β ladder)trans-134.5128.2175.9176.70000108.4A14 V42 M94 Y95A14-C31 HydrophobicContact CB-CB 4.15Å; C31-V42 HydrophobicContact CB-CG1 4.25Å; C31-M94 CarbonylContact O-C 3.55Å; C31-M94 WeakPolarHBondContact O-CA 3.36Å; C31-Y95 PolarHBondContact N-O 3.35Å; C31-Y95 PolarHBondContact O-N 2.82Å
32I98.9Very high97.2Very high0 Ų052.6 Ų52.60%028%0.284CS..EExtended strand (participates in β ladder)trans-102.5135.4175.5-60.6176.1000109V40 S41 A80 I81 L89 C92 S93 M94 I113I32-V40 HydrophobicContact CB-CB 4.38Å; I32-V40 HydrophobicContact CG2-CB 4.12Å; I32-V40 HydrophobicContact CG2-CG2 4.39Å; I32-V40 PolarHBondContact O-N 2.82Å; I32-S41 PolarHBondContact N-O 2.66Å; I32-A80 HydrophobicContact CD1-CB 3.84Å; I32-A80 HydrophobicContact CG1-CB 4.05Å; I32-I81 HydrophobicContact CD1-CG1 4.04Å; I32-L89 HydrophobicContact CD1-CD2 4.41Å; I32-L89 HydrophobicContact CG2-CD2 4.02Å; I32-C92 HydrophobicContact CG2-CB 3.86Å; I32-S93 WeakPolarHBondContact CA-O 3.44Å; I32-M94 HydrophobicContact CD1-CE 3.68Å; I32-M94 HydrophobicContact CG1-CE 3.58Å; I32-I113 HydrophobicContact CD1-CD1 3.95Å; I32-I113 HydrophobicContact CG1-CD1 4.35Å
33V98.7Very high97.3Very high5 Ų546.6 Ų46.63%0.0326%0.258CS..EExtended strand (participates in β ladder)trans-129.7135.4-177.9-170.20000109F10 Q38 C92 S93 Y95F10-V33 HydrophobicContact CB-CG2 4.17Å; F10-V33 HydrophobicContact CD1-CG2 3.46Å; F10-V33 VanDerWaalsContact CD1-CG2 3.46Å; F10-V33 HydrophobicContact CD2-CG1 4.34Å; F10-V33 HydrophobicContact CD2-CG2 3.82Å; F10-V33 HydrophobicContact CE1-CG1 3.97Å; F10-V33 HydrophobicContact CE1-CG2 3.69Å; F10-V33 HydrophobicContact CE2-CB 4.5Å; F10-V33 HydrophobicContact CE2-CG1 3.75Å; F10-V33 HydrophobicContact CE2-CG2 4.03Å; F10-V33 HydrophobicContact CG-CG2 3.55Å; F10-V33 HydrophobicContact CZ-CB 4.46Å; F10-V33 HydrophobicContact CZ-CG1 3.56Å; F10-V33 HydrophobicContact CZ-CG2 3.99Å; V33-Q38 CarbonylContact C-O 3.6Å; V33-Q38 VanDerWaalsContact CA-O 3.29Å; V33-Q38 WeakPolarHBondContact CA-O 3.48Å; V33-Q38 WeakPolarHBondContact CG1-O 3.25Å; V33-C92 CarbonylContact O-C 3.58Å; V33-C92 VanDerWaalsContact O-CA 3.31Å; V33-C92 WeakPolarHBondContact O-CA 3.38Å; V33-C92 VanDerWaalsContact O-CB 3.31Å; V33-C92 WeakPolarHBondContact O-CB 3.4Å; V33-S93 PolarHBondContact N-O 3.3Å; V33-S93 PolarHBondContact O-N 2.88Å; V33-Y95 HydrophobicContact CB-CE2 4.42Å; V33-Y95 HydrophobicContact CG2-CD2 3.88Å; V33-Y95 HydrophobicContact CG2-CE2 3.81Å
34N98.2Very high97.5Very high37 Ų3749.1 Ų49.120%0.19827%0.268CS..  trans-82176.7176.369.512.8000112.1D36 G37 Q38 V40N34-D36 PolarHBondContact O-N 2.68Å; N34-D36 PolarHBondContact OD1-N 2.87Å; N34-D36 VanDerWaalsContact OD1-N 3.15Å; N34-G37 PolarHBondContact O-N 3.29Å; N34-G37 VanDerWaalsContact O-N 3.12Å; N34-G37 PolarHBondContact OD1-N 2.82Å; N34-Q38 PolarHBondContact N-O 3.01Å; N34-Q38 PolarHBondContact ND2-OE1 2.95Å; N34-Q38 WeakPolarHBondContact OD1-CA 3.49Å; N34-Q38 WeakPolarHBondContact OD1-CB 3.48Å; N34-Q38 PolarHBondContact OD1-N 2.8Å; N34-Q38 PolarHBondContact OD1-O 2.95Å; N34-V40 HydrophobicContact CB-CG2 3.79Å
35E96.8Very high97.7Very high160 Ų16044.8 Ų44.875%0.74824%0.239SC*.THydrogen-bonded Turntrans-66.7-20.5-178.7-64.1-177.1162.200113.2G37 G91E35-G37 PolarHBondContact O-N 2.87Å; E35-G91 WeakPolarHBondContact OE1-CA 3.37Å
36D96.9Very high98Very high134 Ų13441.5 Ų41.572%0.71722%0.221SC*.THydrogen-bonded Turntrans-83.45.4175.3-60.5-47.9000113N34 Q38N34-D36 PolarHBondContact O-N 2.68Å; N34-D36 PolarHBondContact OD1-N 2.87Å; N34-D36 VanDerWaalsContact OD1-N 3.15Å; D36-Q38 VanDerWaalsContact C-N 3.32Å; D36-Q38 HydrophobicContact CB-CG 4.24Å; D36-Q38 PolarHBondContact O-N 2.84Å
37G96.5Very high98.1Very high38 Ų3840.5 Ų40.539%0.39222%0.215SC..SBendtrans72.823.4-179.200000113.6F10 N34 E35F10-G37 WeakPolarHBondContact CZ-O 3.46Å; N34-G37 PolarHBondContact O-N 3.29Å; N34-G37 VanDerWaalsContact O-N 3.12Å; N34-G37 PolarHBondContact OD1-N 2.82Å; E35-G37 PolarHBondContact O-N 2.87Å
38Q97.5Very high98.2Very high115 Ų11539 Ų3954%0.53721%0.212SC..  trans-102.4137.5179.3-54.8173.9-25.900110.7V33 N34 D36 V40V33-Q38 CarbonylContact C-O 3.6Å; V33-Q38 VanDerWaalsContact CA-O 3.29Å; V33-Q38 WeakPolarHBondContact CA-O 3.48Å; V33-Q38 WeakPolarHBondContact CG1-O 3.25Å; N34-Q38 PolarHBondContact N-O 3.01Å; N34-Q38 PolarHBondContact ND2-OE1 2.95Å; N34-Q38 WeakPolarHBondContact OD1-CA 3.49Å; N34-Q38 WeakPolarHBondContact OD1-CB 3.48Å; N34-Q38 PolarHBondContact OD1-N 2.8Å; N34-Q38 PolarHBondContact OD1-O 2.95Å; D36-Q38 VanDerWaalsContact C-N 3.32Å; D36-Q38 HydrophobicContact CB-CG 4.24Å; D36-Q38 PolarHBondContact O-N 2.84Å; Q38-V40 PolarHBondContact O-N 3.31Å
39M98.1Very high98Very high93 Ų9345.9 Ų45.946%0.45825%0.253SS..EExtended strand (participates in β ladder)trans-68.3124.7173-176.1-88.8-64.700109.9F10 L13 V42F10-M39 HydrophobicContact CE1-CB 4.38Å; L13-M39 HydrophobicContact CD2-CE 4.38Å; L13-M39 HydrophobicContact CD2-CG 3.77Å; M39-V42 HydrophobicContact CG-CG1 4.35Å; M39-V42 HydrophobicContact SD-CG1 4.07Å
40V98.4Very high97.9Very high36 Ų3649.8 Ų49.822%0.21829%0.294CS..EExtended strand (participates in β ladder)trans-92.6-52.1179.2179.60000110.2I32 N34 Q38 A84 E87 L89I32-V40 HydrophobicContact CB-CB 4.38Å; I32-V40 HydrophobicContact CG2-CB 4.12Å; I32-V40 HydrophobicContact CG2-CG2 4.39Å; I32-V40 PolarHBondContact O-N 2.82Å; N34-V40 HydrophobicContact CB-CG2 3.79Å; Q38-V40 PolarHBondContact O-N 3.31Å; V40-A84 HydrophobicContact CG1-CB 4.18Å; V40-E87 HydrophobicContact CG1-CB 3.82Å; V40-E87 HydrophobicContact CG1-CG 4.11Å; V40-L89 HydrophobicContact CG1-CD2 4.02Å
41S98.6Very high97.8Very high7 Ų752.1 Ų52.15%0.04931%0.309CS..EExtended strand (participates in β ladder)trans-158.1164.7-177.972.50000111.8I32 A80I32-S41 PolarHBondContact N-O 2.66Å; S41-A80 PolarHBondContact OG-O 3.34Å
42V98.8Very high97.6Very high42 Ų4256.2 Ų56.226%0.25533%0.331SS..EExtended strand (participates in β ladder)trans-130.5156.3172.4-60.30000110.4L13 T17 A30 C31 M39 N83L13-V42 HydrophobicContact CD1-CG1 4.41Å; L13-V42 HydrophobicContact CD2-CG1 3.84Å; L13-V42 HydrophobicContact CG-CG1 3.88Å; T17-V42 HydrophobicContact CG2-CB 3.98Å; T17-V42 HydrophobicContact CG2-CG2 4.02Å; A30-V42 CarbonylContact O-C 3.56Å; A30-V42 VanDerWaalsContact O-CA 3.25Å; A30-V42 WeakPolarHBondContact O-CA 3.47Å; A30-V42 WeakPolarHBondContact O-CB 3.35Å; C31-V42 HydrophobicContact CB-CG1 4.25Å; M39-V42 HydrophobicContact CG-CG1 4.35Å; M39-V42 HydrophobicContact SD-CG1 4.07Å; V42-N83 PolarHBondContact O-ND2 3.02Å
43G98.6Very high97.3Very high0 Ų057.9 Ų57.90%034%0.34CS..EExtended strand (participates in β ladder)trans-147.1152.9176.700000111.4T17 G29 A30T17-G43 WeakPolarHBondContact CG2-O 3.29Å; G29-G43 CarbonylContact C-O 3.57Å; G29-G43 WeakPolarHBondContact CA-O 3.25Å; A30-G43 PolarHBondContact N-O 3.33Å; A30-G43 PolarHBondContact O-N 3.35Å
44Y98.7Very high97.1Very high58 Ų5864.5 Ų64.523%0.22738%0.375CS..EExtended strand (participates in β ladder)trans-135.7158.2170.454.1-84.2000109T17 R20 V28 A46 N79T17-Y44 HydrophobicContact CG2-CD1 3.73Å; T17-Y44 HydrophobicContact CG2-CG 4.37Å; T17-Y44 WeakPolarHBondContact O-CB 3.15Å; R20-Y44 HydrophobicContact CB-CD1 3.74Å; R20-Y44 HydrophobicContact CB-CD2 3.93Å; R20-Y44 HydrophobicContact CB-CE1 3.59Å; R20-Y44 HydrophobicContact CB-CE2 3.78Å; R20-Y44 HydrophobicContact CB-CG 3.89Å; R20-Y44 HydrophobicContact CG-CD1 4.48Å; R20-Y44 HydrophobicContact CG-CE1 4.25Å; R20-Y44 VanDerWaalsContact NE-CE1 3.27Å; R20-Y44 PolarHBondContact NE-OH 2.83Å; R20-Y44 PolarHBondContact NH2-OH 3.14Å; R20-Y44 WeakPolarHBondContact O-CE2 3.31Å; V28-Y44 WeakPolarHBondContact O-CA 3.38Å; V28-Y44 WeakPolarHBondContact O-CB 3.4Å; Y44-A46 HydrophobicContact CD2-CB 4.04Å; Y44-A46 HydrophobicContact CE2-CB 3.83Å; Y44-A46 PolarHBondContact O-N 3.29Å; Y44-N79 PolarHBondContact O-ND2 3.42Å
45N98.6Very high97Very high8 Ų867.6 Ų67.64%0.04340%0.399CS..  trans-69.7129.417764.9-53.4000110.9S21 D23 T26 V28 V73 C74S21-N45 WeakPolarHBondContact CB-O 3.44Å; S21-N45 VanDerWaalsContact CB-OD1 3.29Å; S21-N45 WeakPolarHBondContact CB-OD1 3.37Å; S21-N45 PolarHBondContact OG-ND2 3.12Å; S21-N45 PolarHBondContact OG-O 2.93Å; S21-N45 PolarHBondContact OG-OD1 3.04Å; D23-N45 WeakPolarHBondContact CB-ND2 3.47Å; D23-N45 PolarHBondContact OD2-ND2 3.42Å; T26-N45 PolarHBondContact O-ND2 3.45Å; V28-N45 PolarHBondContact N-OD1 3.4Å; V28-N45 PolarHBondContact O-N 3.32Å; V28-N45 VanDerWaalsContact O-N 3.14Å; V28-N45 PolarHBondContact O-OD1 3.21Å; N45-V73 HydrophobicContact CB-CG1 4.01Å; N45-C74 CarbonylContact C-O 3.59Å; N45-C74 WeakPolarHBondContact CA-O 3.42Å
46A98.2Very high96.9Very high17 Ų1761.8 Ų61.814%0.1437%0.372CS..BIsolated β-bridgetrans-154.3164.3-175.300000110.9Y44 C74Y44-A46 HydrophobicContact CD2-CB 4.04Å; Y44-A46 HydrophobicContact CE2-CB 3.83Å; Y44-A46 PolarHBondContact O-N 3.29Å; A46-C74 PolarHBondContact N-O 3.31Å; A46-C74 PolarHBondContact O-N 2.82Å
47M97.8Very high96.9Very high10 Ų1056.5 Ų56.55%0.04935%0.345CS..PPolyproline II helixtrans-63.9157164.5-66.1-60.8171.500110.4C51 M56 P57 W58 K69 V73M47-C51 HydrophobicContact CB-CB 4.25Å; M47-M56 HydrophobicContact CB-CG 4.43Å; M47-M56 HydrophobicContact CE-CB 3.8Å; M47-M56 HydrophobicContact CG-CB 3.81Å; M47-M56 HydrophobicContact CG-CG 4Å; M47-M56 HydrophobicContact SD-CB 3.8Å; M47-M56 HydrophobicContact SD-CE 3.86Å; M47-M56 HydrophobicContact SD-CG 4.17Å; M47-P57 WeakPolarHBondContact CE-O 3.48Å; M47-W58 HydrophobicContact CE-CD2 3.65Å; M47-W58 HydrophobicContact CE-CE3 3.83Å; M47-W58 HydrophobicContact CE-CG 4.21Å; M47-W58 HydrophobicContact CE-CH2 4.07Å; M47-W58 HydrophobicContact CE-CZ2 3.88Å; M47-W58 HydrophobicContact CE-CZ3 4.02Å; M47-W58 HydrophobicContact CG-CH2 3.94Å; M47-W58 HydrophobicContact CG-CZ2 3.53Å; M47-K69 HydrophobicContact CE-CB 4.32Å; M47-V73 HydrophobicContact CE-CG2 3.6Å; M47-V73 HydrophobicContact SD-CG2 3.83Å
48P97.5Very high96.9Very high46 Ų4656.4 Ų56.430%0.29933%0.333SS..PPolyproline II helixtrans-57.7148.8176.5-22.934.3000111.7G50 C51 Y72P48-G50 PolarHBondContact O-N 3.5Å; P48-C51 WeakPolarHBondContact O-CB 3.25Å; P48-C51 PolarHBondContact O-N 3.28Å; P48-C51 VanDerWaalsContact O-N 3.08Å; P48-Y72 WeakPolarHBondContact CD-O 3.44Å; P48-Y72 WeakPolarHBondContact CG-O 3.35Å
49V95.2Very high96.8Very high157 Ų15755.9 Ų55.995%0.95233%0.334SS*.THydrogen-bonded Turntrans-57.1131.8178176.60000110.2
50G95.7Very high96.5Very high83 Ų8354.7 Ų54.786%0.85633%0.326SS*.THydrogen-bonded Turntrans91.2-10.4-178.500000114.5P48P48-G50 PolarHBondContact O-N 3.5Å
51C96.5Very high96.2Very high49 Ų4958.6 Ų58.633%0.33135%0.351SS..  trans-82.7122.8169-61.10000109.9M47 P48 D53 M56M47-C51 HydrophobicContact CB-CB 4.25Å; P48-C51 WeakPolarHBondContact O-CB 3.25Å; P48-C51 PolarHBondContact O-N 3.28Å; P48-C51 VanDerWaalsContact O-N 3.08Å; C51-D53 PolarHBondContact O-N 3.47Å; C51-M56 HydrophobicContact CB-CG 3.85Å; C51-M56 HydrophobicContact CB-SD 4.04Å
52D95.2Very high96Very high85 Ų8561 Ų6146%0.45537%0.367SS..  trans-68.3121172.8-175.8-9.9000109.8N54 C55 M56D52-N54 PolarHBondContact O-N 3.07Å; D52-N54 VanDerWaalsContact O-N 3.12Å; D52-N54 WeakPolarHBondContact OD1-CB 3.3Å; D52-N54 PolarHBondContact OD1-N 3.31Å; D52-N54 PolarHBondContact OD1-ND2 2.93Å; D52-C55 HydrophobicContact CB-CB 4.21Å; D52-C55 PolarHBondContact O-N 3.48Å; D52-M56 WeakPolarHBondContact O-CG 3.47Å; D52-M56 PolarHBondContact O-N 3.19Å
53D93.7Very high95.8Very high36 Ų3666.4 Ų66.419%0.19340%0.401CS..THydrogen-bonded Turntrans-59.9-22.6180-61.3-64.9000113.4K22 C51 C55 W58K22-D53 HydrophobicContact CD-CB 3.76Å; K22-D53 WeakPolarHBondContact CD-OD2 3.44Å; K22-D53 VanDerWaalsContact CE-OD2 3.28Å; K22-D53 WeakPolarHBondContact CE-OD2 3.41Å; K22-D53 IonicContact NZ-OD2 3.31Å; K22-D53 PolarHBondContact NZ-OD2 3.34Å; C51-D53 PolarHBondContact O-N 3.47Å; D53-C55 VanDerWaalsContact C-N 3.31Å; D53-W58 HydrophobicContact CB-CZ2 4.4Å; D53-W58 PolarHBondContact O-NE1 2.8Å; D53-W58 VanDerWaalsContact O-NE1 3.15Å; D53-W58 WeakPolarHBondContact OD1-CZ2 3.27Å
54N94.2Very high95.6Very high143 Ų14370 Ų7077%0.76542%0.419SS*.THydrogen-bonded Turntrans-78.6-16.2175.6-57.4-58.1000113.1D52D52-N54 PolarHBondContact O-N 3.07Å; D52-N54 VanDerWaalsContact O-N 3.12Å; D52-N54 WeakPolarHBondContact OD1-CB 3.3Å; D52-N54 PolarHBondContact OD1-N 3.31Å; D52-N54 PolarHBondContact OD1-ND2 2.93Å
55C94.8Very high95.4Very high103 Ų10375.6 Ų75.670%0.69644%0.44SS*.THydrogen-bonded Turntrans-102.9-6.2179.4-64.70000112.5D52 D53D52-C55 HydrophobicContact CB-CB 4.21Å; D52-C55 PolarHBondContact O-N 3.48Å; D53-C55 VanDerWaalsContact C-N 3.31Å
56M96.7Very high95.3Very high37 Ų3779.9 Ų79.918%0.18246%0.463CS..SBendtrans-104.1144.4-176.3-65.9-62-68.400111.8M47 C51 D52 W58 Y72M47-M56 HydrophobicContact CB-CG 4.43Å; M47-M56 HydrophobicContact CE-CB 3.8Å; M47-M56 HydrophobicContact CG-CB 3.81Å; M47-M56 HydrophobicContact CG-CG 4Å; M47-M56 HydrophobicContact SD-CB 3.8Å; M47-M56 HydrophobicContact SD-CE 3.86Å; M47-M56 HydrophobicContact SD-CG 4.17Å; C51-M56 HydrophobicContact CB-CG 3.85Å; C51-M56 HydrophobicContact CB-SD 4.04Å; D52-M56 WeakPolarHBondContact O-CG 3.47Å; D52-M56 PolarHBondContact O-N 3.19Å; M56-W58 PolarHBondContact O-N 3.44Å; M56-Y72 HydrophobicContact CE-CD1 3.5Å; M56-Y72 VanDerWaalsContact CE-CD1 3.5Å; M56-Y72 HydrophobicContact CE-CD2 4.06Å; M56-Y72 HydrophobicContact CE-CE1 4.2Å; M56-Y72 HydrophobicContact CE-CG 3.39Å
57P96.1Very high95.3Very high24 Ų2484.3 Ų84.316%0.15648%0.48CS..  trans-76.4124.9179.529.2-33.2000111.5M47 L66 K69 Y72M47-P57 WeakPolarHBondContact CE-O 3.48Å; P57-L66 WeakPolarHBondContact CG-O 3.33Å; P57-K69 WeakPolarHBondContact O-CA 3.26Å; P57-K69 WeakPolarHBondContact O-CB 3.04Å; P57-K69 PolarHBondContact O-N 2.85Å; P57-Y72 HydrophobicContact CG-CD2 3.76Å; P57-Y72 HydrophobicContact CG-CE2 3.55Å
58W95.8Very high95.2Very high35 Ų3584.1 Ų84.113%0.13348%0.48CS..  trans-101.1-7.3176.8-75.899.3000114.1K22 D23 P24 M47 D53 M56 K69 V73K22-W58 HydrophobicContact CB-CH2 4.23Å; K22-W58 HydrophobicContact CB-CZ2 3.87Å; D23-W58 HydrophobicContact CB-CE3 3.94Å; D23-W58 HydrophobicContact CB-CZ3 3.61Å; P24-W58 HydrophobicContact CG-CB 4.36Å; M47-W58 HydrophobicContact CE-CD2 3.65Å; M47-W58 HydrophobicContact CE-CE3 3.83Å; M47-W58 HydrophobicContact CE-CG 4.21Å; M47-W58 HydrophobicContact CE-CH2 4.07Å; M47-W58 HydrophobicContact CE-CZ2 3.88Å; M47-W58 HydrophobicContact CE-CZ3 4.02Å; M47-W58 HydrophobicContact CG-CH2 3.94Å; M47-W58 HydrophobicContact CG-CZ2 3.53Å; D53-W58 HydrophobicContact CB-CZ2 4.4Å; D53-W58 PolarHBondContact O-NE1 2.8Å; D53-W58 VanDerWaalsContact O-NE1 3.15Å; D53-W58 WeakPolarHBondContact OD1-CZ2 3.27Å; M56-W58 PolarHBondContact O-N 3.44Å; W58-K69 WeakPolarHBondContact O-CD 3.28Å; W58-V73 HydrophobicContact CE3-CG2 4.35Å; W58-V73 HydrophobicContact CH2-CG2 4.48Å; W58-V73 HydrophobicContact CZ3-CG2 3.87Å
59D94.8Very high95.1Very high104 Ų10482.4 Ų82.456%0.55647%0.468SS*.  trans-69.8151.5-174.9-77-46.8000113.1T68 K69D59-T68 CarbonylContact O-C 3.55Å; D59-T68 VanDerWaalsContact O-CA 3.25Å; D59-T68 WeakPolarHBondContact O-CA 3.41Å; D59-T68 WeakPolarHBondContact O-CB 3.35Å; D59-K69 PolarHBondContact O-N 2.77Å
60K92.8Very high95.1Very high68 Ų6880.9 Ų80.930%0.29645%0.446SS..SBendtrans-90.7-16.7175.8-77.3-177.8173.6175.70113V25 T26 K69 Y70V25-K60 HydrophobicContact CB-CD 4.21Å; V25-K60 HydrophobicContact CG1-CD 3.97Å; V25-K60 HydrophobicContact CG2-CD 4.34Å; T26-K60 PolarHBondContact OG1-NZ 2.97Å; K60-K69 VanDerWaalsContact CE-NZ 3.34Å; K60-Y70 VanDerWaalsContact O-CE2 3.31Å; K60-Y70 WeakPolarHBondContact O-CE2 3.25Å
61T92.3Very high95.2Very high119 Ų11979.8 Ų79.873%0.7342%0.424SS*.  trans-138.5123-168.852.40000109.4
62S93.1Very high95.2Very high56 Ų5680.8 Ų80.839%0.39242%0.421SS..  trans-157.6156.6168.3175.90000108.1D64 E67S62-D64 WeakPolarHBondContact CB-O 3.32Å; S62-D64 PolarHBondContact OG-N 3.31Å; S62-D64 VanDerWaalsContact OG-N 3.16Å; S62-D64 PolarHBondContact OG-O 2.84Å; S62-E67 WeakPolarHBondContact OG-CB 3.35Å
63T94.7Very high95.3Very high157 Ų15777.8 Ų77.896%0.96341%0.405SS*.SBendtrans-66.8-31.8169.447.60000111.2
64D95.9Very high95.5Very high74 Ų7477.2 Ų77.240%0.39640%0.404SS..SBendtrans-95.3121.6170.7-170-13.9000109.9S62 L66 E67S62-D64 WeakPolarHBondContact CB-O 3.32Å; S62-D64 PolarHBondContact OG-N 3.31Å; S62-D64 VanDerWaalsContact OG-N 3.16Å; S62-D64 PolarHBondContact OG-O 2.84Å; D64-L66 PolarHBondContact O-N 3.38Å; D64-L66 WeakPolarHBondContact OD1-CB 3.18Å; D64-L66 PolarHBondContact OD1-N 2.93Å; D64-E67 HydrophobicContact CB-CB 4.4Å; D64-E67 HydrophobicContact CB-CG 4.03Å; D64-E67 PolarHBondContact O-N 3.03Å
65R94.4Very high95.7Very high177 Ų17774.1 Ų74.167%0.66839%0.385SS*.G310 helixtrans-64.8-26.6178.6-173.3176.4172.6127.5-0.1112.2E67 T68 P71R65-E67 PolarHBondContact O-N 2.91Å; R65-T68 PolarHBondContact O-N 2.88Å; R65-T68 PolarHBondContact O-OG1 3.35Å; R65-P71 HydrophobicContact CG-CG 4.24Å; R65-P71 WeakPolarHBondContact O-CG 3.39Å
66L96.6Very high95.9Very high97 Ų9769.2 Ų69.251%0.50835%0.352SS..G310 helixtrans-67.3-21174.1-62178.8000112.2P57 D64 T68 Y72P57-L66 WeakPolarHBondContact CG-O 3.33Å; D64-L66 PolarHBondContact O-N 3.38Å; D64-L66 WeakPolarHBondContact OD1-CB 3.18Å; D64-L66 PolarHBondContact OD1-N 2.93Å; L66-T68 PolarHBondContact O-N 2.82Å; L66-Y72 WeakPolarHBondContact CD2-OH 3.19Å; L66-Y72 VanDerWaalsContact O-CE2 3.25Å; L66-Y72 WeakPolarHBondContact O-CE2 3.41Å; L66-Y72 PolarHBondContact O-OH 3.15Å
67E96.6Very high96Very high110 Ų11067.7 Ų67.751%0.51434%0.344SS..G310 helixtrans-91.219.9174-61.4-58139.300112.1S62 D64 R65S62-E67 WeakPolarHBondContact OG-CB 3.35Å; D64-E67 HydrophobicContact CB-CB 4.4Å; D64-E67 HydrophobicContact CB-CG 4.03Å; D64-E67 PolarHBondContact O-N 3.03Å; R65-E67 PolarHBondContact O-N 2.91Å
68T96.5Very high96.2Very high6 Ų669.6 Ų69.64%0.03735%0.352CS..SBendtrans-120158.9173.173.40000110.5D59 R65 L66 Y70 P71 Y72D59-T68 CarbonylContact O-C 3.55Å; D59-T68 VanDerWaalsContact O-CA 3.25Å; D59-T68 WeakPolarHBondContact O-CA 3.41Å; D59-T68 WeakPolarHBondContact O-CB 3.35Å; R65-T68 PolarHBondContact O-N 2.88Å; R65-T68 PolarHBondContact O-OG1 3.35Å; L66-T68 PolarHBondContact O-N 2.82Å; T68-Y70 VanDerWaalsContact C-N 3.26Å; T68-Y70 PolarHBondContact O-N 3.48Å; T68-P71 WeakPolarHBondContact O-CD 3.46Å; T68-Y72 WeakPolarHBondContact O-CD2 3.28Å; T68-Y72 WeakPolarHBondContact O-CE2 3.48Å
69K96.4Very high96.3Very high10 Ų1069.3 Ų69.34%0.04335%0.353CS..SBendtrans-69.3-20.1178.572.5177.5168.7-172.90115D23 M47 P57 W58 D59 K60 P71 Y72 V73D23-K69 IonicContact OD1-NZ 2.78Å; D23-K69 PolarHBondContact OD1-NZ 3.47Å; D23-K69 WeakPolarHBondContact OD2-CD 3.09Å; D23-K69 IonicContact OD2-NZ 2.62Å; D23-K69 PolarHBondContact OD2-NZ 3.47Å; M47-K69 HydrophobicContact CE-CB 4.32Å; P57-K69 WeakPolarHBondContact O-CA 3.26Å; P57-K69 WeakPolarHBondContact O-CB 3.04Å; P57-K69 PolarHBondContact O-N 2.85Å; W58-K69 WeakPolarHBondContact O-CD 3.28Å; D59-K69 PolarHBondContact O-N 2.77Å; K60-K69 VanDerWaalsContact CE-NZ 3.34Å; K69-P71 VanDerWaalsContact C-CD 3.45Å; K69-Y72 PolarHBondContact O-N 2.93Å; K69-V73 HydrophobicContact CB-CG2 3.71Å; K69-V73 HydrophobicContact CD-CG2 4.32Å; K69-V73 HydrophobicContact CG-CG2 4.28Å; K69-V73 PolarHBondContact O-N 3.14Å
70Y95.3Very high96.5Very high125 Ų12564.4 Ų64.449%0.4933%0.327SS..THydrogen-bonded Turntrans-61.4-33.7-168-63.3-62.8000115.9K60 T68 Y72K60-Y70 VanDerWaalsContact O-CE2 3.31Å; K60-Y70 WeakPolarHBondContact O-CE2 3.25Å; T68-Y70 VanDerWaalsContact C-N 3.26Å; T68-Y70 PolarHBondContact O-N 3.48Å; Y70-Y72 VanDerWaalsContact C-N 3.28Å
71P95.9Very high96.8Very high61 Ų6162.5 Ų62.540%0.39632%0.319SS..THydrogen-bonded Turntrans-72.4-21.1175.3-17.633.2000113.6R65 T68 K69R65-P71 HydrophobicContact CG-CG 4.24Å; R65-P71 WeakPolarHBondContact O-CG 3.39Å; T68-P71 WeakPolarHBondContact O-CD 3.46Å; K69-P71 VanDerWaalsContact C-CD 3.45Å
72Y97.3Very high97Very high70 Ų7061.5 Ų61.528%0.27531%0.313SS..THydrogen-bonded Turntrans-113.1-40.1-163.6-50.5-72.9000113.8P48 M56 P57 L66 T68 K69 Y70 C74P48-Y72 WeakPolarHBondContact CD-O 3.44Å; P48-Y72 WeakPolarHBondContact CG-O 3.35Å; M56-Y72 HydrophobicContact CE-CD1 3.5Å; M56-Y72 VanDerWaalsContact CE-CD1 3.5Å; M56-Y72 HydrophobicContact CE-CD2 4.06Å; M56-Y72 HydrophobicContact CE-CE1 4.2Å; M56-Y72 HydrophobicContact CE-CG 3.39Å; P57-Y72 HydrophobicContact CG-CD2 3.76Å; P57-Y72 HydrophobicContact CG-CE2 3.55Å; L66-Y72 WeakPolarHBondContact CD2-OH 3.19Å; L66-Y72 VanDerWaalsContact O-CE2 3.25Å; L66-Y72 WeakPolarHBondContact O-CE2 3.41Å; L66-Y72 PolarHBondContact O-OH 3.15Å; T68-Y72 WeakPolarHBondContact O-CD2 3.28Å; T68-Y72 WeakPolarHBondContact O-CE2 3.48Å; K69-Y72 PolarHBondContact O-N 2.93Å; Y70-Y72 VanDerWaalsContact C-N 3.28Å; Y72-C74 PolarHBondContact O-N 3.38Å
73V97.9Very high97.3Very high21 Ų2163.7 Ų63.713%0.12732%0.32CS..PPolyproline II helixtrans-65.1121-171.6170.10000111.1N45 M47 W58 K69N45-V73 HydrophobicContact CB-CG1 4.01Å; M47-V73 HydrophobicContact CE-CG2 3.6Å; M47-V73 HydrophobicContact SD-CG2 3.83Å; W58-V73 HydrophobicContact CE3-CG2 4.35Å; W58-V73 HydrophobicContact CH2-CG2 4.48Å; W58-V73 HydrophobicContact CZ3-CG2 3.87Å; K69-V73 HydrophobicContact CB-CG2 3.71Å; K69-V73 HydrophobicContact CD-CG2 4.32Å; K69-V73 HydrophobicContact CG-CG2 4.28Å; K69-V73 PolarHBondContact O-N 3.14Å
74C98.3Very high97.4Very high25 Ų2556.5 Ų56.517%0.16928%0.277CS..BIsolated β-bridgetrans-75.2128.7166.6-61.90000108.7N45 A46 Y72 M78 N79N45-C74 CarbonylContact C-O 3.59Å; N45-C74 WeakPolarHBondContact CA-O 3.42Å; A46-C74 PolarHBondContact N-O 3.31Å; A46-C74 PolarHBondContact O-N 2.82Å; Y72-C74 PolarHBondContact O-N 3.38Å; C74-M78 HydrophobicContact CB-SD 4.47Å; C74-N79 VanDerWaalsContact CB-OD1 3.28Å; C74-N79 WeakPolarHBondContact CB-OD1 3.49Å
75H98.6Very high97.4Very high78 Ų7855.8 Ų55.836%0.36129%0.287SS..PPolyproline II helixtrans-74.5158178.9-75-158.9000111.9E77 M78 N79 C101 C104H75-E77 VanDerWaalsContact C-N 3.29Å; H75-E77 PolarHBondContact O-N 2.95Å; H75-M78 PolarHBondContact O-N 3.4Å; H75-N79 PolarHBondContact O-N 2.84Å; H75-C101 VanDerWaalsContact CE1-SG 3.52Å; H75-C104 WeakPolarHBondContact CB-SG 3.42Å; H75-C104 PolarHBondContact ND1-SG 3.47Å
76A98.8Very high97.5Very high0 Ų055.8 Ų55.80%030%0.3CS..Hα-helixtrans-58.3-40.3-177.100000112.9V28 A30 N79 A80V28-A76 HydrophobicContact CB-CB 4.09Å; V28-A76 HydrophobicContact CG1-CB 3.77Å; V28-A76 WeakPolarHBondContact O-CB 3.41Å; A30-A76 HydrophobicContact CB-CB 4.02Å; A76-N79 PolarHBondContact O-N 2.92Å; A76-A80 WeakPolarHBondContact O-CB 3.34Å; A76-A80 PolarHBondContact O-N 2.77Å
77E98.8Very high97.5Very high5 Ų557.3 Ų57.32%0.02331%0.305CS..Hα-helixtrans-66.5-41.2-179.6-50.194.7109.300111.4H75 A80 I81 M94 V96 P100 C104H75-E77 VanDerWaalsContact C-N 3.29Å; H75-E77 PolarHBondContact O-N 2.95Å; E77-A80 PolarHBondContact O-N 3.45Å; E77-I81 WeakPolarHBondContact O-CG1 3.39Å; E77-I81 PolarHBondContact O-N 3.02Å; E77-I81 VanDerWaalsContact O-N 3.11Å; E77-M94 HydrophobicContact CB-CE 4.09Å; E77-M94 HydrophobicContact CB-SD 3.69Å; E77-M94 HydrophobicContact CG-SD 3.66Å; E77-V96 HydrophobicContact CG-CG2 3.9Å; E77-P100 HydrophobicContact CG-CB 4.47Å; E77-P100 HydrophobicContact CG-CG 4.36Å; E77-P100 WeakPolarHBondContact OE1-CA 3.47Å; E77-P100 WeakPolarHBondContact OE1-CB 3.46Å; E77-C104 HydrophobicContact CB-CB 3.97Å; E77-C104 HydrophobicContact CG-CB 4.14Å; E77-C104 WeakPolarHBondContact OE1-CB 3.43Å; E77-C104 PolarHBondContact OE1-SG 3.15Å
78M98.5Very high97.5Very high63 Ų6358.1 Ų58.131%0.3131%0.309SS..Hα-helixtrans-63.7-48174.9177.5177.7-73.500110.3C74 H75 A80 I81 V82C74-M78 HydrophobicContact CB-SD 4.47Å; H75-M78 PolarHBondContact O-N 3.4Å; M78-A80 VanDerWaalsContact C-N 3.34Å; M78-A80 PolarHBondContact O-N 3.11Å; M78-I81 PolarHBondContact O-N 3.49Å; M78-V82 HydrophobicContact CG-CG2 4.42Å; M78-V82 WeakPolarHBondContact O-CG2 3.34Å; M78-V82 PolarHBondContact O-N 3.47Å
79N98.7Very high97.6Very high30 Ų3058.5 Ų58.516%0.1631%0.31CS..Hα-helixtrans-63.6-39.7179.1-74.2-20.5000111.7Y44 C74 H75 A76 I81 V82 N83Y44-N79 PolarHBondContact O-ND2 3.42Å; C74-N79 VanDerWaalsContact CB-OD1 3.28Å; C74-N79 WeakPolarHBondContact CB-OD1 3.49Å; H75-N79 PolarHBondContact O-N 2.84Å; A76-N79 PolarHBondContact O-N 2.92Å; N79-I81 VanDerWaalsContact C-N 3.35Å; N79-I81 PolarHBondContact O-N 3.36Å; N79-V82 PolarHBondContact O-N 2.91Å; N79-N83 WeakPolarHBondContact O-CB 3.38Å; N79-N83 PolarHBondContact O-N 3.47Å; N79-N83 PolarHBondContact O-ND2 3.37Å; N79-N83 PolarHBondContact O-OD1 3.45Å
80A98.8Very high97.7Very high0 Ų062.8 Ų62.80%033%0.334CS..Hα-helixtrans-61.1-43.5175.900000111.8A30 I32 S41 A76 E77 M78 A84 M94A30-A80 HydrophobicContact CB-CB 4Å; I32-A80 HydrophobicContact CD1-CB 3.84Å; I32-A80 HydrophobicContact CG1-CB 4.05Å; S41-A80 PolarHBondContact OG-O 3.34Å; A76-A80 WeakPolarHBondContact O-CB 3.34Å; A76-A80 PolarHBondContact O-N 2.77Å; E77-A80 PolarHBondContact O-N 3.45Å; M78-A80 VanDerWaalsContact C-N 3.34Å; M78-A80 PolarHBondContact O-N 3.11Å; A80-A84 PolarHBondContact O-N 2.98Å; A80-M94 HydrophobicContact CB-CE 4.04Å
81I98.6Very high97.8Very high28 Ų2857.7 Ų57.714%0.14432%0.319CS..Hα-helixtrans-64.7-46.9176.8-69.6166.9000111.1I32 E77 M78 N79 N83 A84 L89 M94 V107 L108 I113I32-I81 HydrophobicContact CD1-CG1 4.04Å; E77-I81 WeakPolarHBondContact O-CG1 3.39Å; E77-I81 PolarHBondContact O-N 3.02Å; E77-I81 VanDerWaalsContact O-N 3.11Å; M78-I81 PolarHBondContact O-N 3.49Å; N79-I81 VanDerWaalsContact C-N 3.35Å; N79-I81 PolarHBondContact O-N 3.36Å; I81-N83 PolarHBondContact O-N 2.95Å; I81-A84 WeakPolarHBondContact O-CB 3.47Å; I81-A84 PolarHBondContact O-N 2.92Å; I81-L89 HydrophobicContact CB-CD1 4.36Å; I81-L89 HydrophobicContact CG1-CD1 4.3Å; I81-L89 HydrophobicContact CG2-CD1 3.95Å; I81-M94 HydrophobicContact CG1-CE 4.21Å; I81-V107 HydrophobicContact CD1-CB 4.13Å; I81-V107 HydrophobicContact CD1-CG2 3.84Å; I81-L108 HydrophobicContact CD1-CD2 4.13Å; I81-L108 HydrophobicContact CD1-CG 4.36Å; I81-I113 HydrophobicContact CD1-CD1 4.43Å; I81-I113 HydrophobicContact CG1-CD1 4.18Å
82V98.1Very high97.9Very high99 Ų9954.9 Ų54.960%0.630%0.301SS*.Hα-helixtrans-65.3-40-180173.10000111.2M78 N79 A84 G85M78-V82 HydrophobicContact CG-CG2 4.42Å; M78-V82 WeakPolarHBondContact O-CG2 3.34Å; M78-V82 PolarHBondContact O-N 3.47Å; N79-V82 PolarHBondContact O-N 2.91Å; V82-A84 PolarHBondContact O-N 3.27Å; V82-G85 PolarHBondContact O-N 2.83Å; V82-G85 VanDerWaalsContact O-N 3.07Å
83N98.2Very high98Very high101 Ų10152.6 Ų52.654%0.5430%0.295SS..Hα-helixtrans-66.7-22.3178.5-70.7-14.1000113.3V42 N79 I81 G85V42-N83 PolarHBondContact O-ND2 3.02Å; N79-N83 WeakPolarHBondContact O-CB 3.38Å; N79-N83 PolarHBondContact O-N 3.47Å; N79-N83 PolarHBondContact O-ND2 3.37Å; N79-N83 PolarHBondContact O-OD1 3.45Å; I81-N83 PolarHBondContact O-N 2.95Å; N83-G85 PolarHBondContact O-N 3.46Å
84A98Very high98Very high7 Ų751.6 Ų51.66%0.05829%0.289CS..THydrogen-bonded Turntrans-67.7-16.1173.500000112.4V40 A80 I81 V82 N86 E87 L89V40-A84 HydrophobicContact CG1-CB 4.18Å; A80-A84 PolarHBondContact O-N 2.98Å; I81-A84 WeakPolarHBondContact O-CB 3.47Å; I81-A84 PolarHBondContact O-N 2.92Å; V82-A84 PolarHBondContact O-N 3.27Å; A84-N86 PolarHBondContact O-N 3.29Å; A84-N86 VanDerWaalsContact O-N 3.12Å; A84-E87 HydrophobicContact CB-CB 4.35Å; A84-E87 VanDerWaalsContact O-CB 3.31Å; A84-E87 WeakPolarHBondContact O-CB 3.41Å; A84-E87 VanDerWaalsContact O-CG 3.31Å; A84-E87 WeakPolarHBondContact O-CG 3.49Å; A84-E87 PolarHBondContact O-N 3.31Å; A84-L89 HydrophobicContact CB-CD1 4.08Å; A84-L89 HydrophobicContact CB-CD2 3.8Å; A84-L89 HydrophobicContact CB-CG 4.28Å
85G96Very high98.1Very high59 Ų5951.2 Ų51.261%0.60828%0.284SS*.THydrogen-bonded Turntrans59.9-116.2176.400000112.1V82 N83V82-G85 PolarHBondContact O-N 2.83Å; V82-G85 VanDerWaalsContact O-N 3.07Å; N83-G85 PolarHBondContact O-N 3.46Å
86N96Very high98.1Very high176 Ų17647.5 Ų47.594%0.94127%0.267SS*.THydrogen-bonded Turntrans-95.84-178.7-66.2-32.6000113.6A84A84-N86 PolarHBondContact O-N 3.29Å; A84-N86 VanDerWaalsContact O-N 3.12Å
87E96.7Very high98.1Very high130 Ų13048.2 Ų48.261%0.60727%0.271SS*.SBendtrans-62.7145.1177.7-68.7-61149.800111.6V40 A84 L89V40-E87 HydrophobicContact CG1-CB 3.82Å; V40-E87 HydrophobicContact CG1-CG 4.11Å; A84-E87 HydrophobicContact CB-CB 4.35Å; A84-E87 VanDerWaalsContact O-CB 3.31Å; A84-E87 WeakPolarHBondContact O-CB 3.41Å; A84-E87 VanDerWaalsContact O-CG 3.31Å; A84-E87 WeakPolarHBondContact O-CG 3.49Å; A84-E87 PolarHBondContact O-N 3.31Å; E87-L89 PolarHBondContact O-N 3.46Å
88Q96.4Very high98Very high127 Ų12749.1 Ų49.159%0.59328%0.276SS*.  trans-76.6112.9179.8-178.257.860.500110.2N90Q88-N90 HydrophobicContact CG-CB 4.43Å; Q88-N90 VanDerWaalsContact NE2-N 3.14Å; Q88-N90 PolarHBondContact NE2-OD1 3.15Å
89L98.4Very high98Very high13 Ų1346.3 Ų46.37%0.06826%0.262CS..  trans-95.8-1.5-178-61.3-175.5000114.5I32 V40 I81 A84 E87 G91 C92 S111 G112 I113I32-L89 HydrophobicContact CD1-CD2 4.41Å; I32-L89 HydrophobicContact CG2-CD2 4.02Å; V40-L89 HydrophobicContact CG1-CD2 4.02Å; I81-L89 HydrophobicContact CB-CD1 4.36Å; I81-L89 HydrophobicContact CG1-CD1 4.3Å; I81-L89 HydrophobicContact CG2-CD1 3.95Å; A84-L89 HydrophobicContact CB-CD1 4.08Å; A84-L89 HydrophobicContact CB-CD2 3.8Å; A84-L89 HydrophobicContact CB-CG 4.28Å; E87-L89 PolarHBondContact O-N 3.46Å; L89-G91 PolarHBondContact O-N 2.84Å; L89-C92 WeakPolarHBondContact O-CB 3.22Å; L89-C92 PolarHBondContact O-N 2.82Å; L89-S111 WeakPolarHBondContact CB-O 3.49Å; L89-G112 CarbonylContact O-C 3.57Å; L89-I113 HydrophobicContact CB-CG1 4.31Å; L89-I113 PolarHBondContact O-N 3.06Å
90N97.8Very high98Very high100 Ų10044.9 Ų44.954%0.53526%0.255SS..THydrogen-bonded Turntrans-62.5133.5176.1-73.417.8000110Q88 C92 S111 G112Q88-N90 HydrophobicContact CG-CB 4.43Å; Q88-N90 VanDerWaalsContact NE2-N 3.14Å; Q88-N90 PolarHBondContact NE2-OD1 3.15Å; N90-C92 PolarHBondContact O-N 2.97Å; N90-C92 VanDerWaalsContact O-N 3.14Å; N90-S111 PolarHBondContact OD1-O 3.32Å; N90-G112 WeakPolarHBondContact CA-O 3.33Å
91G97.5Very high98Very high18 Ų1845.4 Ų45.419%0.18626%0.258CS..THydrogen-bonded Turntrans78-14.2178.300000114.4E35 L89 G112E35-G91 WeakPolarHBondContact OE1-CA 3.37Å; L89-G91 PolarHBondContact O-N 2.84Å; G91-G112 PolarHBondContact N-O 2.86Å
92C98.6Very high98Very high2 Ų245.5 Ų45.51%0.01426%0.259CS..  trans-61.5159.4178.1-68.10000112.7I32 V33 L89 N90 I113 R114I32-C92 HydrophobicContact CG2-CB 3.86Å; V33-C92 CarbonylContact O-C 3.58Å; V33-C92 VanDerWaalsContact O-CA 3.31Å; V33-C92 WeakPolarHBondContact O-CA 3.38Å; V33-C92 VanDerWaalsContact O-CB 3.31Å; V33-C92 WeakPolarHBondContact O-CB 3.4Å; L89-C92 WeakPolarHBondContact O-CB 3.22Å; L89-C92 PolarHBondContact O-N 2.82Å; N90-C92 PolarHBondContact O-N 2.97Å; N90-C92 VanDerWaalsContact O-N 3.14Å; C92-I113 HydrophobicContact CB-CG1 4.16Å; C92-I113 WeakPolarHBondContact O-CA 3.39Å; C92-I113 WeakPolarHBondContact O-CG2 3.26Å; C92-R114 PolarHBondContact O-N 2.94Å
93S98.7Very high98Very high22 Ų2245.4 Ų45.415%0.15425%0.253CS..EExtended strand (participates in β ladder)trans-111.1145.3174.7-58.80000110.4I32 V33 R115I32-S93 WeakPolarHBondContact CA-O 3.44Å; V33-S93 PolarHBondContact N-O 3.3Å; V33-S93 PolarHBondContact O-N 2.88Å; S93-R115 CarbonylContact C-O 3.55Å; S93-R115 WeakPolarHBondContact CA-O 3.39Å; S93-R115 WeakPolarHBondContact OG-CB 3.34Å
94M98.9Very high98Very high0 Ų040.6 Ų40.60%023%0.228CC..EExtended strand (participates in β ladder)trans-115.9125.2173.1178.4174.2-75.700111A30 C31 I32 E77 A80 I81 V96 L108 I113 R115 V116 T117A30-M94 HydrophobicContact CB-CG 4.41Å; A30-M94 HydrophobicContact CB-SD 4.2Å; C31-M94 CarbonylContact O-C 3.55Å; C31-M94 WeakPolarHBondContact O-CA 3.36Å; I32-M94 HydrophobicContact CD1-CE 3.68Å; I32-M94 HydrophobicContact CG1-CE 3.58Å; E77-M94 HydrophobicContact CB-CE 4.09Å; E77-M94 HydrophobicContact CB-SD 3.69Å; E77-M94 HydrophobicContact CG-SD 3.66Å; A80-M94 HydrophobicContact CB-CE 4.04Å; I81-M94 HydrophobicContact CG1-CE 4.21Å; M94-V96 HydrophobicContact CG-CB 4.44Å; M94-L108 HydrophobicContact CB-CD2 4.36Å; M94-L108 HydrophobicContact CE-CD2 3.66Å; M94-L108 HydrophobicContact SD-CD2 3.57Å; M94-L108 VanDerWaalsContact SD-CD2 3.57Å; M94-I113 HydrophobicContact CB-CG2 4.36Å; M94-I113 HydrophobicContact CE-CD1 4.13Å; M94-R115 PolarHBondContact N-O 3.1Å; M94-V116 CarbonylContact O-C 3.46Å; M94-V116 VanDerWaalsContact O-CA 3.28Å; M94-V116 WeakPolarHBondContact O-CA 3.41Å; M94-T117 PolarHBondContact O-N 2.65Å
95Y98.9Very high98.1Very high18 Ų1840.3 Ų40.37%0.07123%0.225CC..EExtended strand (participates in β ladder)trans-93.3129.2165.4-64.7-101.4000108.5D7 F10 M11 A30 C31 V33 T117D7-Y95 HydrophobicContact CB-CE1 4.24Å; D7-Y95 VanDerWaalsContact OD1-CE1 3.25Å; D7-Y95 WeakPolarHBondContact OD1-CE1 3.14Å; D7-Y95 VanDerWaalsContact OD1-CZ 3.29Å; D7-Y95 PolarHBondContact OD1-OH 2.88Å; F10-Y95 HydrophobicContact CB-CD1 3.97Å; F10-Y95 HydrophobicContact CB-CD2 3.49Å; F10-Y95 VanDerWaalsContact CB-CD2 3.49Å; F10-Y95 HydrophobicContact CB-CE1 4.13Å; F10-Y95 HydrophobicContact CB-CE2 3.67Å; F10-Y95 HydrophobicContact CB-CG 3.66Å; F10-Y95 HydrophobicContact CD2-CD2 4.39Å; F10-Y95 AromaticContact CD2-CE2 3.72Å; F10-Y95 HydrophobicContact CD2-CE2 3.72Å; F10-Y95 AromaticContact CD2-CZ 3.86Å; F10-Y95 HydrophobicContact CG-CD2 4.17Å; F10-Y95 AromaticContact CG-CE2 3.96Å; F10-Y95 HydrophobicContact CG-CE2 3.96Å; M11-Y95 HydrophobicContact CB-CD1 4.32Å; M11-Y95 HydrophobicContact CE-CD1 4.23Å; A30-Y95 CarbonylContact C-O 3.51Å; A30-Y95 WeakPolarHBondContact CA-O 3.22Å; C31-Y95 PolarHBondContact N-O 3.35Å; C31-Y95 PolarHBondContact O-N 2.82Å; V33-Y95 HydrophobicContact CB-CE2 4.42Å; V33-Y95 HydrophobicContact CG2-CD2 3.88Å; V33-Y95 HydrophobicContact CG2-CE2 3.81Å; Y95-T117 CarbonylContact C-O 3.56Å; Y95-T117 VanDerWaalsContact CA-O 3.3Å; Y95-T117 WeakPolarHBondContact CA-O 3.27Å; Y95-T117 HydrophobicContact CD1-CG2 3.86Å; Y95-T117 HydrophobicContact CE1-CG2 3.91Å
96V98.9Very high98.2Very high0 Ų042.1 Ų42.10%022%0.216CC..EExtended strand (participates in β ladder)trans-140.1140.1-177.4660000111.5V28 G29 A30 E77 M94 L98 P100 V116 T117 Y118 M119V28-V96 HydrophobicContact CG1-CG2 4.09Å; G29-V96 WeakPolarHBondContact O-CA 3.39Å; A30-V96 HydrophobicContact CB-CB 4.45Å; A30-V96 HydrophobicContact CB-CG2 4.22Å; E77-V96 HydrophobicContact CG-CG2 3.9Å; M94-V96 HydrophobicContact CG-CB 4.44Å; V96-L98 VanDerWaalsContact C-N 3.28Å; V96-L98 WeakPolarHBondContact CG1-O 3.17Å; V96-L98 VanDerWaalsContact CG2-O 3.26Å; V96-L98 WeakPolarHBondContact CG2-O 3.29Å; V96-L98 PolarHBondContact O-N 3.07Å; V96-P100 HydrophobicContact CG1-CG 4.26Å; V96-V116 HydrophobicContact CG1-CG1 3.92Å; V96-T117 PolarHBondContact N-O 2.85Å; V96-Y118 VanDerWaalsContact O-CA 3.25Å; V96-Y118 WeakPolarHBondContact O-CA 3.36Å; V96-M119 PolarHBondContact O-N 2.77Å
97T98.5Very high98.3Very high14 Ų1435.9 Ų35.99%0.08619%0.185CC..EExtended strand (participates in β ladder)trans-73-21-177.960.40000113.4A14 A15 V28 G29 E120A14-T97 HydrophobicContact CB-CG2 4.28Å; A15-T97 HydrophobicContact CB-CG2 4.19Å; V28-T97 WeakPolarHBondContact CA-OG1 3.3Å; G29-T97 PolarHBondContact N-OG1 2.68Å; G29-T97 VanDerWaalsContact N-OG1 3.07Å; G29-T97 PolarHBondContact O-N 3.48Å; T97-E120 WeakPolarHBondContact O-CB 3.18Å; T97-E120 PolarHBondContact O-N 3.2Å
98L98.3Very high98.4Very high25 Ų2529.7 Ų29.713%0.13116%0.156CC..EExtended strand (participates in β ladder)trans-136.3134.7178-178.763.5000110.6V28 V96 E120 K122V28-L98 HydrophobicContact CG1-CB 4.01Å; V28-L98 HydrophobicContact CG2-CB 4.12Å; V28-L98 HydrophobicContact CG2-CD2 4.06Å; V96-L98 VanDerWaalsContact C-N 3.28Å; V96-L98 WeakPolarHBondContact CG1-O 3.17Å; V96-L98 VanDerWaalsContact CG2-O 3.26Å; V96-L98 WeakPolarHBondContact CG2-O 3.29Å; V96-L98 PolarHBondContact O-N 3.07Å; L98-E120 HydrophobicContact CD1-CB 4.02Å; L98-K122 HydrophobicContact CD1-CD 4.06Å; L98-K122 HydrophobicContact CD1-CG 4.07Å
99F98.6Very high98.5Very high3 Ų325.6 Ų25.61%0.01314%0.138CC..PPolyproline II helixtrans-51.5134.4-179.2-170.5-89.4000112.5Y118 E120 D121 M128 R132 L135 C142F99-Y118 HydrophobicContact CB-CD2 4.15Å; F99-Y118 HydrophobicContact CB-CG 4.34Å; F99-Y118 AromaticContact CD2-CD1 3.55Å; F99-Y118 HydrophobicContact CD2-CD1 3.55Å; F99-Y118 AromaticContact CD2-CD2 3.89Å; F99-Y118 HydrophobicContact CD2-CD2 3.89Å; F99-Y118 AromaticContact CD2-CE1 3.69Å; F99-Y118 HydrophobicContact CD2-CE1 3.69Å; F99-Y118 HydrophobicContact CD2-CE2 4Å; F99-Y118 AromaticContact CD2-CG 3.66Å; F99-Y118 HydrophobicContact CD2-CG 3.66Å; F99-Y118 AromaticContact CD2-CZ 3.92Å; F99-Y118 AromaticContact CE2-CD1 3.99Å; F99-Y118 HydrophobicContact CE2-CD1 3.99Å; F99-Y118 AromaticContact CE2-CE1 3.87Å; F99-Y118 HydrophobicContact CE2-CE1 3.87Å; F99-E120 PolarHBondContact N-O 3.48Å; F99-D121 HydrophobicContact CB-CB 4.06Å; F99-D121 WeakPolarHBondContact CB-OD1 3.29Å; F99-M128 HydrophobicContact CD1-SD 4.41Å; F99-R132 HydrophobicContact CE1-CG 3.83Å; F99-R132 HydrophobicContact CZ-CG 3.83Å; F99-L135 HydrophobicContact CE1-CD1 4.28Å; F99-L135 HydrophobicContact CZ-CD1 3.83Å; F99-C142 HydrophobicContact CE2-CB 4.29Å
100P98.6Very high98.5Very high0 Ų034 Ų340%017%0.174CC..PPolyproline II helixtrans-64.1137.8-173-23.633.7000114.6E77 V96 C104 L108 V116 S131E77-P100 HydrophobicContact CG-CB 4.47Å; E77-P100 HydrophobicContact CG-CG 4.36Å; E77-P100 WeakPolarHBondContact OE1-CA 3.47Å; E77-P100 WeakPolarHBondContact OE1-CB 3.46Å; V96-P100 HydrophobicContact CG1-CG 4.26Å; P100-C104 HydrophobicContact CB-CB 3.79Å; P100-L108 HydrophobicContact CB-CD1 3.84Å; P100-L108 HydrophobicContact CG-CD1 3.74Å; P100-V116 HydrophobicContact CG-CG1 3.99Å; P100-S131 VanDerWaalsContact O-CB 3.27Å; P100-S131 WeakPolarHBondContact O-CB 3.35Å; P100-S131 PolarHBondContact O-OG 2.65Å
101C98.3Very high98.5Very high11 Ų1130.3 Ų30.37%0.07416%0.155CC..PPolyproline II helixtrans-73.1173.1170.979.50000111.9H75 M103 C104 A105 M128 S131H75-C101 VanDerWaalsContact CE1-SG 3.52Å; C101-M103 VanDerWaalsContact C-N 3.26Å; C101-M103 PolarHBondContact O-N 3.22Å; C101-M103 PolarHBondContact SG-N 2.91Å; C101-C104 PolarHBondContact O-N 3.4Å; C101-A105 WeakPolarHBondContact O-CB 3.36Å; C101-A105 PolarHBondContact O-N 3.4Å; C101-M128 HydrophobicContact CB-CE 3.99Å; C101-M128 HydrophobicContact CB-SD 4.18Å; C101-S131 PolarHBondContact O-OG 3.5Å
102N98.4Very high98.5Very high30 Ų3029.6 Ų29.616%0.1615%0.148CC..Hα-helixtrans-58.5-34.7179.263.4-24.4000113.5K106 E127 A130 M134N102-K106 WeakPolarHBondContact O-CG 3.22Å; N102-K106 PolarHBondContact O-N 2.83Å; N102-E127 WeakPolarHBondContact CB-O 3.47Å; N102-E127 PolarHBondContact N-O 3.32Å; N102-A130 HydrophobicContact CB-CB 3.98Å; N102-M134 HydrophobicContact CB-CE 3.62Å; N102-M134 VanDerWaalsContact O-CE 3.23Å; N102-M134 WeakPolarHBondContact O-CE 3.32Å
103M98.3Very high98.5Very high97 Ų9729.5 Ų29.548%0.47815%0.147SC..Hα-helixtrans-68.8-42.7177.7-65.4-57.8-6800111.5C101 K106 V107C101-M103 VanDerWaalsContact C-N 3.26Å; C101-M103 PolarHBondContact O-N 3.22Å; C101-M103 PolarHBondContact SG-N 2.91Å; M103-K106 WeakPolarHBondContact O-CB 3.28Å; M103-K106 PolarHBondContact O-N 3.21Å; M103-K106 HydrophobicContact SD-CD 4.08Å; M103-K106 PolarHBondContact SD-NZ 3.04Å; M103-V107 PolarHBondContact O-N 2.69Å
104C98.7Very high98.5Very high1 Ų133.8 Ų33.81%0.00716%0.16CC..Hα-helixtrans-65.1-40.8174-620000112H75 E77 P100 C101 K106 V107 L108H75-C104 WeakPolarHBondContact CB-SG 3.42Å; H75-C104 PolarHBondContact ND1-SG 3.47Å; E77-C104 HydrophobicContact CB-CB 3.97Å; E77-C104 HydrophobicContact CG-CB 4.14Å; E77-C104 WeakPolarHBondContact OE1-CB 3.43Å; E77-C104 PolarHBondContact OE1-SG 3.15Å; P100-C104 HydrophobicContact CB-CB 3.79Å; C101-C104 PolarHBondContact O-N 3.4Å; C104-K106 VanDerWaalsContact C-N 3.29Å; C104-K106 PolarHBondContact O-N 3.34Å; C104-V107 WeakPolarHBondContact O-CG2 3.1Å; C104-V107 PolarHBondContact O-N 3.17Å; C104-L108 WeakPolarHBondContact O-CB 3.2Å; C104-L108 VanDerWaalsContact O-CG 3.32Å; C104-L108 WeakPolarHBondContact O-CG 3.41Å; C104-L108 PolarHBondContact O-N 3.42Å
105A98.7Very high98.5Very high0 Ų038.7 Ų38.70%018%0.179CC..Hα-helixtrans-58.7-38.1176.200000112.9C101 L109 S131 M134 L135C101-A105 WeakPolarHBondContact O-CB 3.36Å; C101-A105 PolarHBondContact O-N 3.4Å; A105-L109 WeakPolarHBondContact O-CG 3.28Å; A105-L109 PolarHBondContact O-N 3.28Å; A105-S131 WeakPolarHBondContact CB-OG 3.49Å; A105-M134 HydrophobicContact CB-CE 4.05Å; A105-L135 HydrophobicContact CB-CD1 4.31Å; A105-L135 HydrophobicContact CB-CD2 3.76Å; A105-L135 HydrophobicContact CB-CG 3.88Å
106K98.6Very high98.5Very high97 Ų9737.8 Ų37.842%0.42218%0.175SC..Hα-helixtrans-59.4-48.7175.5-70.8167.9-174177.70111.5N102 M103 C104 K110 M134N102-K106 WeakPolarHBondContact O-CG 3.22Å; N102-K106 PolarHBondContact O-N 2.83Å; M103-K106 WeakPolarHBondContact O-CB 3.28Å; M103-K106 PolarHBondContact O-N 3.21Å; M103-K106 HydrophobicContact SD-CD 4.08Å; M103-K106 PolarHBondContact SD-NZ 3.04Å; C104-K106 VanDerWaalsContact C-N 3.29Å; C104-K106 PolarHBondContact O-N 3.34Å; K106-K110 WeakPolarHBondContact O-CB 3.42Å; K106-K110 WeakPolarHBondContact O-CG 3.44Å; K106-K110 PolarHBondContact O-N 2.9Å; K106-K110 VanDerWaalsContact O-N 3.15Å; K106-M134 HydrophobicContact CG-CE 4.12Å; K106-M134 HydrophobicContact CG-SD 3.98Å
107V98.4Very high98.5Very high46 Ų4638 Ų3828%0.27918%0.177SC..Hα-helixtrans-73.1-35.3-177.4-63.30000111.9I81 M103 C104 K110 S111I81-V107 HydrophobicContact CD1-CB 4.13Å; I81-V107 HydrophobicContact CD1-CG2 3.84Å; M103-V107 PolarHBondContact O-N 2.69Å; C104-V107 WeakPolarHBondContact O-CG2 3.1Å; C104-V107 PolarHBondContact O-N 3.17Å; V107-K110 PolarHBondContact O-N 3.18Å; V107-S111 WeakPolarHBondContact O-CB 3.46Å; V107-S111 PolarHBondContact O-N 3.14Å; V107-S111 PolarHBondContact O-OG 3.18Å
108L98.7Very high98.5Very high0 Ų038.8 Ų38.80%018%0.178CC..Hα-helixtrans-59.3-47.6173.4-77.6164.9000112.3I81 M94 P100 C104 K110 S111 I113 V116 M140I81-L108 HydrophobicContact CD1-CD2 4.13Å; I81-L108 HydrophobicContact CD1-CG 4.36Å; M94-L108 HydrophobicContact CB-CD2 4.36Å; M94-L108 HydrophobicContact CE-CD2 3.66Å; M94-L108 HydrophobicContact SD-CD2 3.57Å; M94-L108 VanDerWaalsContact SD-CD2 3.57Å; P100-L108 HydrophobicContact CB-CD1 3.84Å; P100-L108 HydrophobicContact CG-CD1 3.74Å; C104-L108 WeakPolarHBondContact O-CB 3.2Å; C104-L108 VanDerWaalsContact O-CG 3.32Å; C104-L108 WeakPolarHBondContact O-CG 3.41Å; C104-L108 PolarHBondContact O-N 3.42Å; L108-K110 VanDerWaalsContact C-N 3.32Å; L108-K110 PolarHBondContact O-N 2.79Å; L108-S111 PolarHBondContact O-N 3.3Å; L108-S111 PolarHBondContact O-OG 3.12Å; L108-I113 HydrophobicContact CD2-CB 4.3Å; L108-I113 HydrophobicContact CD2-CD1 3.77Å; L108-I113 HydrophobicContact CD2-CG2 4.03Å; L108-V116 HydrophobicContact CD1-CG2 4.11Å; L108-M140 HydrophobicContact CB-CE 3.92Å
109L98.4Very high98.4Very high41 Ų4140.2 Ų40.222%0.21519%0.185CC..Hα-helixtrans-65.7-38.1178.4-72.5169.2000111.8A105 M134 L135 M140A105-L109 WeakPolarHBondContact O-CG 3.28Å; A105-L109 PolarHBondContact O-N 3.28Å; L109-M134 HydrophobicContact CD1-CB 4.07Å; L109-L135 HydrophobicContact CD1-CD2 4.29Å; L109-L135 HydrophobicContact CD2-CD2 4.35Å; L109-L135 HydrophobicContact CG-CD2 4.07Å; L109-M140 HydrophobicContact CD2-CB 4.38Å; L109-M140 HydrophobicContact CD2-CE 4.07Å; L109-M140 HydrophobicContact CG-CE 4.5Å
110K98Very high98.4Very high190 Ų19044.5 Ų44.583%0.82621%0.205SC*.Hα-helixtrans-74.9-28.5179.6-77.3-63.8-173.6-178.60114K106 V107 L108 G112K106-K110 WeakPolarHBondContact O-CB 3.42Å; K106-K110 WeakPolarHBondContact O-CG 3.44Å; K106-K110 PolarHBondContact O-N 2.9Å; K106-K110 VanDerWaalsContact O-N 3.15Å; V107-K110 PolarHBondContact O-N 3.18Å; L108-K110 VanDerWaalsContact C-N 3.32Å; L108-K110 PolarHBondContact O-N 2.79Å; K110-G112 VanDerWaalsContact C-N 3.25Å; K110-G112 PolarHBondContact O-N 3.37Å
111S97.9Very high98.3Very high21 Ų2146.9 Ų46.915%0.14722%0.218CC..Hα-helixtrans-74.4-16.1176.866.30000113.4L89 N90 V107 L108 I113L89-S111 WeakPolarHBondContact CB-O 3.49Å; N90-S111 PolarHBondContact OD1-O 3.32Å; V107-S111 WeakPolarHBondContact O-CB 3.46Å; V107-S111 PolarHBondContact O-N 3.14Å; V107-S111 PolarHBondContact O-OG 3.18Å; L108-S111 PolarHBondContact O-N 3.3Å; L108-S111 PolarHBondContact O-OG 3.12Å; S111-I113 WeakPolarHBondContact OG-CD1 3.35Å; S111-I113 WeakPolarHBondContact OG-CG1 3.47Å
112G97.9Very high98.1Very high3 Ų350.5 Ų50.53%0.03123%0.232CC..THydrogen-bonded Turntrans92.90.6-179.400000114.6L89 N90 G91 K110 R114L89-G112 CarbonylContact O-C 3.57Å; N90-G112 WeakPolarHBondContact CA-O 3.33Å; G91-G112 PolarHBondContact N-O 2.86Å; K110-G112 VanDerWaalsContact C-N 3.25Å; K110-G112 PolarHBondContact O-N 3.37Å; G112-R114 WeakPolarHBondContact O-CG 3.41Å; G112-R114 PolarHBondContact O-NH1 3.19Å
113I98.7Very high97.7Very high0 Ų051.7 Ų51.70%024%0.242CC..  trans-57.6142.7170.8-69.8170.2000109.3I32 I81 L89 C92 M94 L108 S111 R115 M140I32-I113 HydrophobicContact CD1-CD1 3.95Å; I32-I113 HydrophobicContact CG1-CD1 4.35Å; I81-I113 HydrophobicContact CD1-CD1 4.43Å; I81-I113 HydrophobicContact CG1-CD1 4.18Å; L89-I113 HydrophobicContact CB-CG1 4.31Å; L89-I113 PolarHBondContact O-N 3.06Å; C92-I113 HydrophobicContact CB-CG1 4.16Å; C92-I113 WeakPolarHBondContact O-CA 3.39Å; C92-I113 WeakPolarHBondContact O-CG2 3.26Å; M94-I113 HydrophobicContact CB-CG2 4.36Å; M94-I113 HydrophobicContact CE-CD1 4.13Å; L108-I113 HydrophobicContact CD2-CB 4.3Å; L108-I113 HydrophobicContact CD2-CD1 3.77Å; L108-I113 HydrophobicContact CD2-CG2 4.03Å; S111-I113 WeakPolarHBondContact OG-CD1 3.35Å; S111-I113 WeakPolarHBondContact OG-CG1 3.47Å; I113-R115 WeakPolarHBondContact CG2-O 3.26Å; I113-M140 HydrophobicContact CG2-CE 4.24Å; I113-M140 HydrophobicContact CG2-SD 4.26Å; I113-M140 VanDerWaalsContact O-CE 3.25Å; I113-M140 WeakPolarHBondContact O-CE 3.49Å
114R98.2Very high97.4Very high113 Ų11353.8 Ų53.843%0.42625%0.254SS..  trans-123.3-13.1-174.3-64-61.6174.2-114.94.1115C92 G112 M140 I141C92-R114 PolarHBondContact O-N 2.94Å; G112-R114 WeakPolarHBondContact O-CG 3.41Å; G112-R114 PolarHBondContact O-NH1 3.19Å; R114-M140 VanDerWaalsContact O-SD 3.37Å; R114-I141 PolarHBondContact O-N 3.12Å
115R98.8Very high97.3Very high102 Ų10259.3 Ų59.339%0.38528%0.278SS..EExtended strand (participates in β ladder)trans-133140.3176.8-171-174.1-57.6-140.610.3111.8S93 M94 I113 M140 I141 E143S93-R115 CarbonylContact C-O 3.55Å; S93-R115 WeakPolarHBondContact CA-O 3.39Å; S93-R115 WeakPolarHBondContact OG-CB 3.34Å; M94-R115 PolarHBondContact N-O 3.1Å; I113-R115 WeakPolarHBondContact CG2-O 3.26Å; R115-M140 PolarHBondContact N-SD 2.92Å; R115-M140 VanDerWaalsContact N-SD 3.45Å; R115-I141 CarbonylContact C-O 3.39Å; R115-I141 VanDerWaalsContact CA-O 3.28Å; R115-I141 WeakPolarHBondContact CA-O 3.49Å; R115-I141 HydrophobicContact CB-CB 4.33Å; R115-I141 HydrophobicContact CG-CB 4.14Å; R115-I141 HydrophobicContact CG-CG2 4.06Å; R115-E143 IonicContact NH1-OE2 2.65Å; R115-E143 PolarHBondContact NH1-OE2 2.91Å
116V98.8Very high97.2Very high0 Ų065.2 Ų65.20%031%0.307CS..EExtended strand (participates in β ladder)trans-127.1118.5169.9176.10000109.1M94 V96 P100 L108 M140 I141 C142 E143M94-V116 CarbonylContact O-C 3.46Å; M94-V116 VanDerWaalsContact O-CA 3.28Å; M94-V116 WeakPolarHBondContact O-CA 3.41Å; V96-V116 HydrophobicContact CG1-CG1 3.92Å; P100-V116 HydrophobicContact CG-CG1 3.99Å; L108-V116 HydrophobicContact CD1-CG2 4.11Å; V116-M140 HydrophobicContact CG2-CE 4.47Å; V116-M140 HydrophobicContact CG2-CG 4.14Å; V116-M140 HydrophobicContact CG2-SD 3.91Å; V116-I141 PolarHBondContact N-O 3.12Å; V116-C142 CarbonylContact O-C 3.56Å; V116-C142 WeakPolarHBondContact O-CA 3.21Å; V116-E143 PolarHBondContact O-N 3.34Å
117T98.8Very high97.1Very high5 Ų564.3 Ų64.33%0.03131%0.305CS..EExtended strand (participates in β ladder)trans-103120.5170-59.20000108.6M11 M94 Y95 V96 E143 F145M11-T117 HydrophobicContact CE-CG2 4.25Å; M11-T117 WeakPolarHBondContact CE-O 3.44Å; M94-T117 PolarHBondContact O-N 2.65Å; Y95-T117 CarbonylContact C-O 3.56Å; Y95-T117 VanDerWaalsContact CA-O 3.3Å; Y95-T117 WeakPolarHBondContact CA-O 3.27Å; Y95-T117 HydrophobicContact CD1-CG2 3.86Å; Y95-T117 HydrophobicContact CE1-CG2 3.91Å; V96-T117 PolarHBondContact N-O 2.85Å; T117-E143 CarbonylContact C-O 3.48Å; T117-E143 VanDerWaalsContact CA-O 3.27Å; T117-E143 WeakPolarHBondContact CA-O 3.46Å; T117-F145 HydrophobicContact CG2-CB 3.88Å; T117-F145 HydrophobicContact CG2-CD2 4.33Å
118Y98.7Very high97.1Very high30 Ų3063 Ų6312%0.11830%0.296CS..EExtended strand (participates in β ladder)trans-122.5142.1-173.263.7-85.1000113.5V96 F99 E120 D121 C142 E143 K144 F145V96-Y118 VanDerWaalsContact O-CA 3.25Å; V96-Y118 WeakPolarHBondContact O-CA 3.36Å; F99-Y118 HydrophobicContact CB-CD2 4.15Å; F99-Y118 HydrophobicContact CB-CG 4.34Å; F99-Y118 AromaticContact CD2-CD1 3.55Å; F99-Y118 HydrophobicContact CD2-CD1 3.55Å; F99-Y118 AromaticContact CD2-CD2 3.89Å; F99-Y118 HydrophobicContact CD2-CD2 3.89Å; F99-Y118 AromaticContact CD2-CE1 3.69Å; F99-Y118 HydrophobicContact CD2-CE1 3.69Å; F99-Y118 HydrophobicContact CD2-CE2 4Å; F99-Y118 AromaticContact CD2-CG 3.66Å; F99-Y118 HydrophobicContact CD2-CG 3.66Å; F99-Y118 AromaticContact CD2-CZ 3.92Å; F99-Y118 AromaticContact CE2-CD1 3.99Å; F99-Y118 HydrophobicContact CE2-CD1 3.99Å; F99-Y118 AromaticContact CE2-CE1 3.87Å; F99-Y118 HydrophobicContact CE2-CE1 3.87Å; Y118-E120 WeakPolarHBondContact CD2-O 3.4Å; Y118-D121 HydrophobicContact CD2-CB 4.31Å; Y118-D121 HydrophobicContact CE2-CB 3.99Å; Y118-C142 HydrophobicContact CE1-CB 4.48Å; Y118-E143 WeakPolarHBondContact CD1-O 3.35Å; Y118-E143 VanDerWaalsContact CE1-O 3.26Å; Y118-E143 WeakPolarHBondContact CE1-O 3.22Å; Y118-E143 PolarHBondContact N-O 3.05Å; Y118-K144 HydrophobicContact CE1-CB 4.43Å; Y118-K144 HydrophobicContact CE2-CB 4.04Å; Y118-K144 HydrophobicContact CE2-CG 4.09Å; Y118-K144 CarbonylContact O-C 3.52Å; Y118-K144 WeakPolarHBondContact O-CA 3.11Å; Y118-F145 WeakPolarHBondContact O-CB 3.41Å; Y118-F145 PolarHBondContact O-N 3.22Å
119M97.8Very high97.1Very high54 Ų5469.5 Ų69.527%0.26632%0.324SS..EExtended strand (participates in β ladder)trans-82.6-57.9179.3-173.3-176.2-67.700112.1M11 A15 V96 F145M11-M119 HydrophobicContact CE-CB 4.11Å; M11-M119 HydrophobicContact CG-CE 3.29Å; M11-M119 HydrophobicContact SD-CB 3.99Å; M11-M119 HydrophobicContact SD-CE 3.69Å; A15-M119 HydrophobicContact CB-CE 4.44Å; V96-M119 PolarHBondContact O-N 2.77Å; M119-F145 HydrophobicContact CE-CD1 4.36Å; M119-F145 HydrophobicContact CE-CE1 4.42Å; M119-F145 HydrophobicContact CG-CD1 4.46Å
120E97.2Very high97.1Very high93 Ų9369 Ų6944%0.43533%0.326SS..EExtended strand (participates in β ladder)trans-110.8162.3179.5-66.6-178.7-153.500113.2T97 L98 F99 Y118T97-E120 WeakPolarHBondContact O-CB 3.18Å; T97-E120 PolarHBondContact O-N 3.2Å; L98-E120 HydrophobicContact CD1-CB 4.02Å; F99-E120 PolarHBondContact N-O 3.48Å; Y118-E120 WeakPolarHBondContact CD2-O 3.4Å
121D96.6Very high97.1Very high51 Ų5159.9 Ų59.927%0.27329%0.286SS..  trans-143.9149.3175.9-17829.2000112.4F99 Y118 P123 R132F99-D121 HydrophobicContact CB-CB 4.06Å; F99-D121 WeakPolarHBondContact CB-OD1 3.29Å; Y118-D121 HydrophobicContact CD2-CB 4.31Å; Y118-D121 HydrophobicContact CE2-CB 3.99Å; D121-P123 WeakPolarHBondContact OD2-CB 3.29Å; D121-R132 IonicContact OD1-NH2 3.32Å; D121-R132 PolarHBondContact OD1-NH2 3.03Å; D121-R132 IonicContact OD2-CZ 3.65Å; D121-R132 IonicContact OD2-NH2 2.61Å; D121-R132 PolarHBondContact OD2-NH2 3.33Å
122K93.8Very high97.2Very high87 Ų8762.4 Ų62.438%0.37829%0.293SS..  trans-130.465.8178.2-69.1177.1-175.8168.40110.3L98 N124 M128L98-K122 HydrophobicContact CD1-CD 4.06Å; L98-K122 HydrophobicContact CD1-CG 4.07Å; K122-N124 VanDerWaalsContact C-N 3.32Å; K122-N124 PolarHBondContact O-N 3.08Å; K122-N124 VanDerWaalsContact O-N 3.12Å; K122-M128 VanDerWaalsContact O-CG 3.25Å; K122-M128 WeakPolarHBondContact O-CG 3.43Å
123P90.4Very high97.2Very high55 Ų5571.3 Ų71.336%0.35733%0.325SS..THydrogen-bonded Turntrans-69.7-19.4-157.225.6-35.3000115.8D121 K125D121-P123 WeakPolarHBondContact OD2-CB 3.29Å; P123-K125 VanDerWaalsContact C-N 3.34Å; P123-K125 PolarHBondContact O-N 2.92Å
124N93.4Very high97.2Very high140 Ų14073.9 Ų73.975%0.74934%0.338SS*.THydrogen-bonded Turntrans-77.8-15.8-164.9-67.7-29.4000114.7K122K122-N124 VanDerWaalsContact C-N 3.32Å; K122-N124 PolarHBondContact O-N 3.08Å; K122-N124 VanDerWaalsContact O-N 3.12Å
125K94.7Very high97.2Very high117 Ų11768.6 Ų68.651%0.50932%0.318SS..SBendtrans-74.6149.8-178.8-63-171.7177-172.70111.9P123 E127 M128 K129P123-K125 VanDerWaalsContact C-N 3.34Å; P123-K125 PolarHBondContact O-N 2.92Å; K125-E127 VanDerWaalsContact C-N 3.25Å; K125-E127 WeakPolarHBondContact CB-OE2 3.47Å; K125-E127 PolarHBondContact O-N 2.61Å; K125-M128 HydrophobicContact CB-CG 4.18Å; K125-M128 PolarHBondContact O-N 2.98Å; K125-K129 PolarHBondContact O-N 2.96Å; K125-K129 VanDerWaalsContact O-N 3.1Å
126M97.6Very high97.2Very high124 Ų12468.7 Ų68.761%0.61133%0.33SS*.Hα-helixtrans-56.9-42179.1-177.1-76.7-65.700111.4M128 K129 A130M126-M128 PolarHBondContact O-N 2.95Å; M126-K129 PolarHBondContact O-N 3.17Å; M126-A130 WeakPolarHBondContact O-CB 3.3Å; M126-A130 PolarHBondContact O-N 3.33Å; M126-A130 HydrophobicContact SD-CB 4.35Å
127E97.4Very high97.2Very high79 Ų7974.5 Ų74.537%0.36936%0.36SS..Hα-helixtrans-59.8-35.1178-60.979.9-176.500111.9N102 K125 S131N102-E127 WeakPolarHBondContact CB-O 3.47Å; N102-E127 PolarHBondContact N-O 3.32Å; K125-E127 VanDerWaalsContact C-N 3.25Å; K125-E127 WeakPolarHBondContact CB-OE2 3.47Å; K125-E127 PolarHBondContact O-N 2.61Å; E127-S131 VanDerWaalsContact O-CB 3.29Å; E127-S131 WeakPolarHBondContact O-CB 3.23Å; E127-S131 PolarHBondContact O-N 2.91Å
128M97.9Very high97.1Very high19 Ų1975.6 Ų75.69%0.09437%0.373CS..Hα-helixtrans-77.8-37.3179.3-59.6-54.2179.300111.7F99 C101 K122 K125 M126 S131 R132F99-M128 HydrophobicContact CD1-SD 4.41Å; C101-M128 HydrophobicContact CB-CE 3.99Å; C101-M128 HydrophobicContact CB-SD 4.18Å; K122-M128 VanDerWaalsContact O-CG 3.25Å; K122-M128 WeakPolarHBondContact O-CG 3.43Å; K125-M128 HydrophobicContact CB-CG 4.18Å; K125-M128 PolarHBondContact O-N 2.98Å; M126-M128 PolarHBondContact O-N 2.95Å; M128-S131 WeakPolarHBondContact O-CB 3.16Å; M128-S131 PolarHBondContact O-N 2.82Å; M128-R132 WeakPolarHBondContact O-CG 3.37Å; M128-R132 PolarHBondContact O-N 2.86Å
129K98.4Very high97.1Very high135 Ų13582 Ų8259%0.58740%0.404SS*.Hα-helixtrans-62.4-44.4171.7-64.8179.2-176.9179.70111.4K125 M126 R132 R133K125-K129 PolarHBondContact O-N 2.96Å; K125-K129 VanDerWaalsContact O-N 3.1Å; M126-K129 PolarHBondContact O-N 3.17Å; K129-R132 PolarHBondContact O-N 3.49Å; K129-R133 PolarHBondContact O-N 3.33Å
130A98.6Very high97.2Very high30 Ų3080 Ų8025%0.24839%0.394CS..Hα-helixtrans-64.5-41.2175.500000111.9N102 M126 R133 M134N102-A130 HydrophobicContact CB-CB 3.98Å; M126-A130 WeakPolarHBondContact O-CB 3.3Å; M126-A130 PolarHBondContact O-N 3.33Å; M126-A130 HydrophobicContact SD-CB 4.35Å; A130-R133 PolarHBondContact O-N 2.87Å; A130-M134 WeakPolarHBondContact O-CG 3.46Å; A130-M134 PolarHBondContact O-N 3.06Å
131S98.7Very high97.2Very high0 Ų079.3 Ų79.30%039%0.392CS..Hα-helixtrans-55-56.8173-1770000111.4P100 C101 A105 E127 M128 R133 M134 L135P100-S131 VanDerWaalsContact O-CB 3.27Å; P100-S131 WeakPolarHBondContact O-CB 3.35Å; P100-S131 PolarHBondContact O-OG 2.65Å; C101-S131 PolarHBondContact O-OG 3.5Å; A105-S131 WeakPolarHBondContact CB-OG 3.49Å; E127-S131 VanDerWaalsContact O-CB 3.29Å; E127-S131 WeakPolarHBondContact O-CB 3.23Å; E127-S131 PolarHBondContact O-N 2.91Å; M128-S131 WeakPolarHBondContact O-CB 3.16Å; M128-S131 PolarHBondContact O-N 2.82Å; S131-R133 VanDerWaalsContact C-N 3.32Å; S131-R133 PolarHBondContact O-N 3.4Å; S131-M134 PolarHBondContact O-N 3.02Å; S131-L135 WeakPolarHBondContact O-CG 3.33Å; S131-L135 PolarHBondContact O-N 3.42Å
132R98.4Very high97.3Very high74 Ų7479 Ų7928%0.27939%0.393SS..Hα-helixtrans-56.1-45.4179.3-72.4179.2-179.8-67.5-10.2112.1F99 D121 M128 K129 M134 L135 T136F99-R132 HydrophobicContact CE1-CG 3.83Å; F99-R132 HydrophobicContact CZ-CG 3.83Å; D121-R132 IonicContact OD1-NH2 3.32Å; D121-R132 PolarHBondContact OD1-NH2 3.03Å; D121-R132 IonicContact OD2-CZ 3.65Å; D121-R132 IonicContact OD2-NH2 2.61Å; D121-R132 PolarHBondContact OD2-NH2 3.33Å; M128-R132 WeakPolarHBondContact O-CG 3.37Å; M128-R132 PolarHBondContact O-N 2.86Å; K129-R132 PolarHBondContact O-N 3.49Å; R132-M134 VanDerWaalsContact C-N 3.34Å; R132-M134 PolarHBondContact O-N 3.31Å; R132-L135 PolarHBondContact O-N 3.03Å; R132-T136 WeakPolarHBondContact O-CB 3.47Å; R132-T136 PolarHBondContact O-N 3.09Å; R132-T136 PolarHBondContact O-OG1 3.24Å
133R98.5Very high97.5Very high189 Ų18979 Ų7971%0.71340%0.395SS*.Hα-helixtrans-57.4-46.1176.5-176.5175.5179.3172.10.6112K129 A130 S131 L137K129-R133 PolarHBondContact O-N 3.33Å; A130-R133 PolarHBondContact O-N 2.87Å; S131-R133 VanDerWaalsContact C-N 3.32Å; S131-R133 PolarHBondContact O-N 3.4Å; R133-L137 HydrophobicContact CG-CD1 4.07Å; R133-L137 WeakPolarHBondContact O-CB 3.25Å; R133-L137 VanDerWaalsContact O-CG 3.29Å; R133-L137 WeakPolarHBondContact O-CG 3.35Å; R133-L137 PolarHBondContact O-N 2.62Å; R133-L137 VanDerWaalsContact O-N 3.09Å
134M98.6Very high97.9Very high54 Ų5482.8 Ų82.827%0.26641%0.406SS..Hα-helixtrans-66.2-46.4178.1-73.5-173.2-66.100112.1N102 A105 K106 L109 A130 S131 R132 T136 L137 G138N102-M134 HydrophobicContact CB-CE 3.62Å; N102-M134 VanDerWaalsContact O-CE 3.23Å; N102-M134 WeakPolarHBondContact O-CE 3.32Å; A105-M134 HydrophobicContact CB-CE 4.05Å; K106-M134 HydrophobicContact CG-CE 4.12Å; K106-M134 HydrophobicContact CG-SD 3.98Å; L109-M134 HydrophobicContact CD1-CB 4.07Å; A130-M134 WeakPolarHBondContact O-CG 3.46Å; A130-M134 PolarHBondContact O-N 3.06Å; S131-M134 PolarHBondContact O-N 3.02Å; R132-M134 VanDerWaalsContact C-N 3.34Å; R132-M134 PolarHBondContact O-N 3.31Å; M134-T136 PolarHBondContact O-N 2.78Å; M134-L137 PolarHBondContact O-N 3.19Å; M134-G138 PolarHBondContact O-N 3.47Å
135L98.6Very high98.1Very high2 Ų277.4 Ų77.41%0.0138%0.376CS..Hα-helixtrans-63.9-40.8-179.2-66.7-178000111.7F99 A105 L109 S131 R132 G138 H139 M140F99-L135 HydrophobicContact CE1-CD1 4.28Å; F99-L135 HydrophobicContact CZ-CD1 3.83Å; A105-L135 HydrophobicContact CB-CD1 4.31Å; A105-L135 HydrophobicContact CB-CD2 3.76Å; A105-L135 HydrophobicContact CB-CG 3.88Å; L109-L135 HydrophobicContact CD1-CD2 4.29Å; L109-L135 HydrophobicContact CD2-CD2 4.35Å; L109-L135 HydrophobicContact CG-CD2 4.07Å; S131-L135 WeakPolarHBondContact O-CG 3.33Å; S131-L135 PolarHBondContact O-N 3.42Å; R132-L135 PolarHBondContact O-N 3.03Å; L135-G138 CarbonylContact O-C 3.6Å; L135-G138 PolarHBondContact O-N 3.49Å; L135-H139 PolarHBondContact O-N 2.94Å; L135-M140 HydrophobicContact CB-CB 3.98Å; L135-M140 HydrophobicContact CB-CG 4.46Å; L135-M140 HydrophobicContact CD2-CB 3.96Å; L135-M140 HydrophobicContact CD2-CE 4.09Å; L135-M140 HydrophobicContact CD2-CG 3.97Å; L135-M140 WeakPolarHBondContact O-CB 3.47Å; L135-M140 PolarHBondContact O-N 3.35Å
136T98.4Very high98.3Very high104 Ų10478.6 Ų78.664%0.63839%0.386SS*.Hα-helixtrans-63.2-48.5173.9-60.80000112.1R132 M134 G138 H139R132-T136 WeakPolarHBondContact O-CB 3.47Å; R132-T136 PolarHBondContact O-N 3.09Å; R132-T136 PolarHBondContact O-OG1 3.24Å; M134-T136 PolarHBondContact O-N 2.78Å; T136-G138 VanDerWaalsContact C-N 3.27Å; T136-G138 PolarHBondContact O-N 3.25Å; T136-H139 PolarHBondContact O-N 3.15Å; T136-H139 VanDerWaalsContact O-N 3.15Å
137L98.5Very high98.2Very high122 Ų12276 Ų7664%0.63938%0.379SS*.Hα-helixtrans-66.7-29.6178.3-71.7172.9000112.7R133 M134 H139R133-L137 HydrophobicContact CG-CD1 4.07Å; R133-L137 WeakPolarHBondContact O-CB 3.25Å; R133-L137 VanDerWaalsContact O-CG 3.29Å; R133-L137 WeakPolarHBondContact O-CG 3.35Å; R133-L137 PolarHBondContact O-N 2.62Å; R133-L137 VanDerWaalsContact O-N 3.09Å; M134-L137 PolarHBondContact O-N 3.19Å; L137-H139 PolarHBondContact O-N 2.96Å
138G98.2Very high98Very high29 Ų2974.9 Ų74.930%0.29938%0.379SS..THydrogen-bonded Turntrans-82.86.117500000114.4M134 L135 T136 M140M134-G138 PolarHBondContact O-N 3.47Å; L135-G138 CarbonylContact O-C 3.6Å; L135-G138 PolarHBondContact O-N 3.49Å; T136-G138 VanDerWaalsContact C-N 3.27Å; T136-G138 PolarHBondContact O-N 3.25Å; G138-M140 PolarHBondContact O-N 3.19Å
139H98.1Very high97.7Very high163 Ų16377.4 Ų77.476%0.75539%0.388SS*.THydrogen-bonded Turntrans53.831.5-177.7-53.3-72.9000113.9L135 T136 L137 I141L135-H139 PolarHBondContact O-N 2.94Å; T136-H139 PolarHBondContact O-N 3.15Å; T136-H139 VanDerWaalsContact O-N 3.15Å; L137-H139 PolarHBondContact O-N 2.96Å; H139-I141 PolarHBondContact O-N 3.3Å
140M98.5Very high97.3Very high13 Ų1382.5 Ų82.56%0.06440%0.403CS..  trans-71.7125.9172.7-178.775.769.700109.5L108 L109 I113 R114 R115 V116 L135 G138 C142L108-M140 HydrophobicContact CB-CE 3.92Å; L109-M140 HydrophobicContact CD2-CB 4.38Å; L109-M140 HydrophobicContact CD2-CE 4.07Å; L109-M140 HydrophobicContact CG-CE 4.5Å; I113-M140 HydrophobicContact CG2-CE 4.24Å; I113-M140 HydrophobicContact CG2-SD 4.26Å; I113-M140 VanDerWaalsContact O-CE 3.25Å; I113-M140 WeakPolarHBondContact O-CE 3.49Å; R114-M140 VanDerWaalsContact O-SD 3.37Å; R115-M140 PolarHBondContact N-SD 2.92Å; R115-M140 VanDerWaalsContact N-SD 3.45Å; V116-M140 HydrophobicContact CG2-CE 4.47Å; V116-M140 HydrophobicContact CG2-CG 4.14Å; V116-M140 HydrophobicContact CG2-SD 3.91Å; L135-M140 HydrophobicContact CB-CB 3.98Å; L135-M140 HydrophobicContact CB-CG 4.46Å; L135-M140 HydrophobicContact CD2-CB 3.96Å; L135-M140 HydrophobicContact CD2-CE 4.09Å; L135-M140 HydrophobicContact CD2-CG 3.97Å; L135-M140 WeakPolarHBondContact O-CB 3.47Å; L135-M140 PolarHBondContact O-N 3.35Å; G138-M140 PolarHBondContact O-N 3.19Å; M140-C142 PolarHBondContact O-N 3.35Å
141I98.6Very high96.8Very high79 Ų7986.8 Ų86.841%0.40542%0.418SS..EExtended strand (participates in β ladder)trans-73.4118171.5-59.7170.5000107.6R114 R115 V116 H139 E143R114-I141 PolarHBondContact O-N 3.12Å; R115-I141 CarbonylContact C-O 3.39Å; R115-I141 VanDerWaalsContact CA-O 3.28Å; R115-I141 WeakPolarHBondContact CA-O 3.49Å; R115-I141 HydrophobicContact CB-CB 4.33Å; R115-I141 HydrophobicContact CG-CB 4.14Å; R115-I141 HydrophobicContact CG-CG2 4.06Å; V116-I141 PolarHBondContact N-O 3.12Å; H139-I141 PolarHBondContact O-N 3.3Å; I141-E143 HydrophobicContact CG2-CG 3.94Å
142C98.5Very high96.4Very high43 Ų4389.2 Ų89.229%0.29143%0.433SS..EExtended strand (participates in β ladder)trans-120.7112.5179.7-61.60000109.9F99 V116 Y118 M140F99-C142 HydrophobicContact CE2-CB 4.29Å; V116-C142 CarbonylContact O-C 3.56Å; V116-C142 WeakPolarHBondContact O-CA 3.21Å; Y118-C142 HydrophobicContact CE1-CB 4.48Å; M140-C142 PolarHBondContact O-N 3.35Å
143E98.2Very high95.8Very high88 Ų8891.6 Ų91.641%0.41145%0.451SS..EExtended strand (participates in β ladder)trans-121.9137.5-173.8-68.1173.5147.100110.2R115 V116 T117 Y118 I141R115-E143 IonicContact NH1-OE2 2.65Å; R115-E143 PolarHBondContact NH1-OE2 2.91Å; V116-E143 PolarHBondContact O-N 3.34Å; T117-E143 CarbonylContact C-O 3.48Å; T117-E143 VanDerWaalsContact CA-O 3.27Å; T117-E143 WeakPolarHBondContact CA-O 3.46Å; Y118-E143 WeakPolarHBondContact CD1-O 3.35Å; Y118-E143 VanDerWaalsContact CE1-O 3.26Å; Y118-E143 WeakPolarHBondContact CE1-O 3.22Å; Y118-E143 PolarHBondContact N-O 3.05Å; I141-E143 HydrophobicContact CG2-CG 3.94Å
144K98.4Very high95.1Very high135 Ų13587.4 Ų87.459%0.58744%0.442SS*.EExtended strand (participates in β ladder)trans-76.1133.4171.5-172174.2-178.9179.20108Y118 I146Y118-K144 HydrophobicContact CE1-CB 4.43Å; Y118-K144 HydrophobicContact CE2-CB 4.04Å; Y118-K144 HydrophobicContact CE2-CG 4.09Å; Y118-K144 CarbonylContact O-C 3.52Å; Y118-K144 WeakPolarHBondContact O-CA 3.11Å; K144-I146 PolarHBondContact O-N 3.1Å
145F98.2Very high94.3Very high27 Ų2789.8 Ų89.812%0.11846%0.464CS..  trans-60.8131175.2174.4-120.4000110.9D7 D8 M11 T117 Y118 M119 P147D7-F145 HydrophobicContact CB-CD2 4.4Å; D7-F145 HydrophobicContact CB-CE2 4.01Å; D7-F145 WeakPolarHBondContact O-CE2 3.35Å; D8-F145 WeakPolarHBondContact OD1-CZ 3.35Å; M11-F145 HydrophobicContact CB-CD1 4.25Å; M11-F145 HydrophobicContact CB-CD2 4.03Å; M11-F145 HydrophobicContact CB-CE1 4Å; M11-F145 HydrophobicContact CB-CE2 3.81Å; M11-F145 HydrophobicContact CB-CG 4.25Å; M11-F145 HydrophobicContact CB-CZ 3.78Å; M11-F145 HydrophobicContact CE-CB 3.71Å; M11-F145 HydrophobicContact CE-CD1 4.38Å; M11-F145 HydrophobicContact CE-CD2 4.42Å; M11-F145 HydrophobicContact CE-CG 3.93Å; M11-F145 HydrophobicContact CG-CD1 3.61Å; M11-F145 HydrophobicContact CG-CD2 4.2Å; M11-F145 HydrophobicContact CG-CE1 3.64Å; M11-F145 HydrophobicContact CG-CE2 4.25Å; M11-F145 HydrophobicContact CG-CG 3.89Å; M11-F145 HydrophobicContact CG-CZ 3.97Å; T117-F145 HydrophobicContact CG2-CB 3.88Å; T117-F145 HydrophobicContact CG2-CD2 4.33Å; Y118-F145 WeakPolarHBondContact O-CB 3.41Å; Y118-F145 PolarHBondContact O-N 3.22Å; M119-F145 HydrophobicContact CE-CD1 4.36Å; M119-F145 HydrophobicContact CE-CE1 4.42Å; M119-F145 HydrophobicContact CG-CD1 4.46Å; F145-P147 HydrophobicContact CE1-CB 3.66Å; F145-P147 HydrophobicContact CE1-CG 4.23Å; F145-P147 HydrophobicContact CZ-CB 3.69Å
146I97.4Very high93.6Very high142 Ų14297.4 Ų97.473%0.72850%0.498SS*.  trans-118.1105.2174.5-58.8176.1000106.6K144K144-I146 PolarHBondContact O-N 3.1Å
147P95.5Very high92.3Very high69 Ų6995.4 Ų95.445%0.44850%0.498SS..  trans-70.2140.1-177.125.9-32.8000112.1D8 F145 R149D8-P147 VanDerWaalsContact OD1-CA 3.32Å; D8-P147 WeakPolarHBondContact OD1-CA 3.45Å; F145-P147 HydrophobicContact CE1-CB 3.66Å; F145-P147 HydrophobicContact CE1-CG 4.23Å; F145-P147 HydrophobicContact CZ-CB 3.69Å; P147-R149 WeakPolarHBondContact CB-O 3.31Å; P147-R149 PolarHBondContact O-N 3.31Å
148S94.6Very high91.1Very high55 Ų5597.7 Ų97.739%0.38551%0.51SS..SBendtrans-72.4-22.3171.189.50000111.7E5 D8E5-S148 WeakPolarHBondContact OE2-CB 3.25Å; D8-S148 PolarHBondContact OD1-N 3.29Å; D8-S148 VanDerWaalsContact OD2-CB 3.31Å; D8-S148 WeakPolarHBondContact OD2-CB 3.47Å; D8-S148 PolarHBondContact OD2-N 3.04Å; D8-S148 PolarHBondContact OD2-OG 3.26Å
149R90.5Very high89.9Confident73 Ų7399.6 Ų99.628%0.27552%0.518SS..SBendtrans-145.4152.9-179.468.5-161.764.5-170.8-3112V2 F3 D8 P147 Q151 V152V2-R149 VanDerWaalsContact CG1-NH1 3.32Å; F3-R149 PolarHBondContact O-NH1 3.23Å; F3-R149 VanDerWaalsContact O-NH1 3.14Å; F3-R149 PolarHBondContact O-NH2 3.14Å; D8-R149 WeakPolarHBondContact OD2-CG 3.42Å; D8-R149 IonicContact OD2-NE 3.22Å; D8-R149 PolarHBondContact OD2-NE 2.9Å; P147-R149 WeakPolarHBondContact CB-O 3.31Å; P147-R149 PolarHBondContact O-N 3.31Å; R149-Q151 VanDerWaalsContact C-N 3.33Å; R149-Q151 PolarHBondContact O-N 3.47Å; R149-V152 HydrophobicContact CG-CG2 4.41Å
150R89.7Confident88.5Confident242 Ų24297.7 Ų97.791%0.91352%0.523SS*.SBendtrans-66.6-30.2-177.9-70.6-172.3176.8170.1-0.7114.6
151Q89.7Confident87.2Confident119 Ų119104.8 Ų104.856%0.55656%0.556SS**  trans-150145.9-171.6-65-177.9-1.500111.9R149R149-Q151 VanDerWaalsContact C-N 3.33Å; R149-Q151 PolarHBondContact O-N 3.47Å
152V88.8Confident85.5Confident52 Ų52103.3 Ų103.332%0.31556%0.556SS.*  trans-117.6115167.4179.40000107.6L4 S12 R149L4-V152 HydrophobicContact CD1-CG2 3.69Å; L4-V152 HydrophobicContact CD2-CG1 4.23Å; L4-V152 HydrophobicContact CD2-CG2 4.35Å; S12-V152 WeakPolarHBondContact OG-CG2 3.25Å; R149-V152 HydrophobicContact CG-CG2 4.41Å
153N86.5Confident83.7Confident124 Ų124109.4 Ų109.466%0.66358%0.584SS**  trans-101.6123.7-178.9-68-59.2000110
154I84.5Confident81.8Confident100 Ų100110 Ų11051%0.51359%0.594SS.*  trans-104.6122.8174.9-57.1173.3000107.8L16 F156L16-I154 HydrophobicContact CD2-CD1 4.09Å; I154-F156 HydrophobicContact CG2-CE1 4.45Å; I154-F156 HydrophobicContact CG2-CE2 4.31Å; I154-F156 HydrophobicContact CG2-CZ 4.05Å
155S81.7Confident79.7Confident105 Ų105106 Ų10673%0.73459%0.592SS**  trans-124.2133.9176.6176.90000109.8G157S155-G157 VanDerWaalsContact C-N 3.28Å; S155-G157 PolarHBondContact OG-N 3.45Å
156F82.8Confident77.5Confident162 Ų162114.4 Ų114.471%0.71163%0.631SS**  trans-93.823.8175.3-59.1-77.3000112.2I154 N158 C159I154-F156 HydrophobicContact CG2-CE1 4.45Å; I154-F156 HydrophobicContact CG2-CE2 4.31Å; I154-F156 HydrophobicContact CG2-CZ 4.05Å; F156-N158 PolarHBondContact O-N 3.31Å; F156-C159 WeakPolarHBondContact O-CB 3.39Å; F156-C159 PolarHBondContact O-N 2.91Å
157G71.1Confident75.4Confident62 Ų62114.1 Ų114.164%0.63963%0.63SS**THydrogen-bonded Turntrans-59.5-19.5-172.100000116.2S155 C159S155-G157 VanDerWaalsContact C-N 3.28Å; S155-G157 PolarHBondContact OG-N 3.45Å; G157-C159 VanDerWaalsContact C-N 3.31Å
158N72.8Confident73.4Confident169 Ų169115.6 Ų115.690%0.90464%0.642SS**THydrogen-bonded Turntrans-84.3-3.8174.1-67.2-12.1000113.4F156 S160F156-N158 PolarHBondContact O-N 3.31Å; N158-S160 PolarHBondContact O-N 3.07Å
159C74.1Confident71.6Confident69 Ų69120.6 Ų120.647%0.46666%0.659SS.*  trans-81.598.1176.1-169.30000109F156 G157 E161 A162F156-C159 WeakPolarHBondContact O-CB 3.39Å; F156-C159 PolarHBondContact O-N 2.91Å; G157-C159 VanDerWaalsContact C-N 3.31Å; C159-E161 PolarHBondContact O-N 3.26Å; C159-A162 HydrophobicContact CB-CB 4.32Å; C159-A162 WeakPolarHBondContact O-CB 3.43Å; C159-A162 PolarHBondContact O-N 3.23Å; C159-A162 VanDerWaalsContact O-N 3.11Å
160S69.2Low69.9Low123 Ų123124 Ų12486%0.8668%0.677SS**THydrogen-bonded Turntrans-60.1-24.2179.251.30000113.6N158N158-S160 PolarHBondContact O-N 3.07Å
161E70.6Confident68.3Low163 Ų163117.4 Ų117.476%0.76265%0.654SS**THydrogen-bonded Turntrans-99.116.4179.4-61.7-177.1173.100112.9C159 L163C159-E161 PolarHBondContact O-N 3.26Å; E161-L163 PolarHBondContact O-N 2.73Å
162A61.9Low66.7Low47 Ų47115 Ų11539%0.38865%0.645SS.*  trans-55.7111.7177.800000109.6C159 V164C159-A162 HydrophobicContact CB-CB 4.32Å; C159-A162 WeakPolarHBondContact O-CB 3.43Å; C159-A162 PolarHBondContact O-N 3.23Å; C159-A162 VanDerWaalsContact O-N 3.11Å; A162-V164 HydrophobicContact CB-CG2 3.55Å; A162-V164 PolarHBondContact O-N 3.17Å
163L61.8Low64.9Low171 Ų171117.6 Ų117.690%0.89566%0.656SS**  trans-70.262.9172.8-68167.7000108.9E161 G165E161-L163 PolarHBondContact O-N 2.73Å; L163-G165 PolarHBondContact O-N 3.39Å
164V57.8Low63Low100 Ų100123.1 Ų123.161%0.60668%0.678SS**  trans-83.774.4179.5-158.70000108.2A162 H166A162-V164 HydrophobicContact CB-CG2 3.55Å; A162-V164 PolarHBondContact O-N 3.17Å; V164-H166 PolarHBondContact O-N 3.4Å
165G53.6Low61.9Low53 Ų53124.3 Ų124.355%0.54669%0.686SS.*SBendtrans-55.9128.8141.600000106L163 L167L163-G165 PolarHBondContact O-N 3.39Å; G165-L167 VanDerWaalsContact C-N 3.35Å; G165-L167 WeakPolarHBondContact O-CB 3.42Å; G165-L167 VanDerWaalsContact O-CG 3.25Å; G165-L167 WeakPolarHBondContact O-CG 3.22Å; G165-L167 PolarHBondContact O-N 2.88Å
166H51.8Low60.9Low202 Ų202125.3 Ų125.394%0.93568%0.684SS**SBendtrans-32.687.3-174.9-72.3-83.2000114.3V164V164-H166 PolarHBondContact O-N 3.4Å
167L53.3Low59.7Low136 Ų136123.3 Ų123.371%0.71268%0.682SS**  trans-109.6109.9-180-81.6161.5000106.4G165 Q169G165-L167 VanDerWaalsContact C-N 3.35Å; G165-L167 WeakPolarHBondContact O-CB 3.42Å; G165-L167 VanDerWaalsContact O-CG 3.25Å; G165-L167 WeakPolarHBondContact O-CG 3.22Å; G165-L167 PolarHBondContact O-N 2.88Å; L167-Q169 PolarHBondContact O-N 3.16Å
168S54.8Low59Low101 Ų101126.9 Ų126.971%0.70669%0.685SS**  trans-31.7135.1167.250.60000111.1F170S168-F170 PolarHBondContact O-N 3.03Å
169Q56Low58.1Low159 Ų159124.3 Ų124.374%0.74367%0.671SS**  trans-42.8109.6166.8-77-179.8-11.100108.9L167 K171L167-Q169 PolarHBondContact O-N 3.16Å; Q169-K171 VanDerWaalsContact C-N 3.27Å; Q169-K171 HydrophobicContact CB-CG 4.32Å; Q169-K171 PolarHBondContact O-N 3.16Å
170F56Low57Low146 Ų146127.9 Ų127.964%0.6469%0.685SS**  trans-75.291.3173.5-171.1-89.1000106.4K19 S168 I172K19-F170 HydrophobicContact CB-CE1 4.34Å; K19-F170 HydrophobicContact CB-CZ 4.05Å; K19-F170 HydrophobicContact CD-CE1 4.25Å; K19-F170 HydrophobicContact CD-CZ 3.85Å; K19-F170 HydrophobicContact CG-CE1 3.87Å; K19-F170 HydrophobicContact CG-CZ 3.82Å; S168-F170 PolarHBondContact O-N 3.03Å; F170-I172 HydrophobicContact CE1-CG1 4.36Å
171K55.8Low56.2Low102 Ų102128.3 Ų128.344%0.44367%0.672SS.*  trans-85.1128.3172-67.2-176-176.8178.10107.4Q169 L173Q169-K171 VanDerWaalsContact C-N 3.27Å; Q169-K171 HydrophobicContact CB-CG 4.32Å; Q169-K171 PolarHBondContact O-N 3.16Å; K171-L173 HydrophobicContact CB-CD1 4.01Å; K171-L173 HydrophobicContact CB-CD2 3.81Å; K171-L173 HydrophobicContact CB-CG 3.5Å; K171-L173 VanDerWaalsContact CB-CG 3.5Å; K171-L173 HydrophobicContact CD-CD1 4.28Å; K171-L173 HydrophobicContact CD-CD2 3.93Å; K171-L173 HydrophobicContact CD-CG 4.28Å; K171-L173 PolarHBondContact O-N 3.3Å
172I55.4Low55.1Low69 Ų69125.6 Ų125.635%0.35467%0.666SS.*  trans-69.583.7158.9-55.3174.4000104.8A15 L16 F170A15-I172 HydrophobicContact CB-CG2 4.34Å; L16-I172 HydrophobicContact CB-CD1 4.27Å; L16-I172 HydrophobicContact CD1-CD1 4.24Å; F170-I172 HydrophobicContact CE1-CG1 4.36Å
173L51.5Low54.5Low106 Ų106132.2 Ų132.256%0.55569%0.689SS**  trans-89.1140.1170.7-62.8172.4000108.1K171K171-L173 HydrophobicContact CB-CD1 4.01Å; K171-L173 HydrophobicContact CB-CD2 3.81Å; K171-L173 HydrophobicContact CB-CG 3.5Å; K171-L173 VanDerWaalsContact CB-CG 3.5Å; K171-L173 HydrophobicContact CD-CD1 4.28Å; K171-L173 HydrophobicContact CD-CD2 3.93Å; K171-L173 HydrophobicContact CD-CG 4.28Å; K171-L173 PolarHBondContact O-N 3.3Å
174E46Very low53.8Low241 Ų241128.6 Ų128.6100%1.12667%0.67SS**  trans-56.30166.1-62.9177168.500111.2

Retrieved 174 of 174 residues in 60.9 ms (Link to these results)

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