A0A087YF37_POEFO Loading...

Zinc finger, AN1-type domain 1

AlphaFold DB , UniProt , Accession A0A087YF37, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 269 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
1M46.4Very low73.6Confident236 Ų236112.7 Ų112.7100%1.16359%0.586SS**  0114.30-67.7171.667.400106.2E3M1-E3 PolarHBondContact O-N 2.84Å
2A51Low75Confident93 Ų93105.4 Ų105.477%0.76955%0.55SS*.  trans-78.6111.2177.400000107.9L4A2-L4 PolarHBondContact O-N 2.85Å; A2-L4 VanDerWaalsContact O-N 3.07Å
3E54.3Low75.7Confident193 Ų193110.5 Ų110.590%0.90258%0.578SS**  trans-68.4102.7169.6-68.4-172.1132.900108M1 D5M1-E3 PolarHBondContact O-N 2.84Å; E3-D5 PolarHBondContact O-N 3.15Å
4L64Low76.6Confident138 Ų138110.2 Ų110.272%0.72359%0.59SS**  trans-78.5100.5172.5-80.4150.6000107.4A2 I6A2-L4 PolarHBondContact O-N 2.85Å; A2-L4 VanDerWaalsContact O-N 3.07Å; L4-I6 HydrophobicContact CB-CD1 3.88Å; L4-I6 HydrophobicContact CB-CG1 3.91Å; L4-I6 PolarHBondContact O-N 2.79Å
5D67.6Low77.3Confident119 Ų119104.9 Ų104.964%0.63656%0.564SS**  trans-73.875.3174.1-170.426.1000110.6E3 K18E3-D5 PolarHBondContact O-N 3.15Å; D5-K18 WeakPolarHBondContact OD1-CE 3.46Å; D5-K18 IonicContact OD1-NZ 2.71Å; D5-K18 PolarHBondContact OD1-NZ 3.04Å
6I81.1Confident77.7Confident98 Ų98105.7 Ų105.750%0.50357%0.568SS.*  trans-94.8130.4179.2-50.8170.7000108.3L4 K18 F20L4-I6 HydrophobicContact CB-CD1 3.88Å; L4-I6 HydrophobicContact CB-CG1 3.91Å; L4-I6 PolarHBondContact O-N 2.79Å; I6-K18 WeakPolarHBondContact O-CE 3.33Å; I6-K18 PolarHBondContact O-NZ 2.91Å; I6-F20 HydrophobicContact CB-CD1 4.21Å; I6-F20 HydrophobicContact CB-CE1 4.19Å; I6-F20 HydrophobicContact CG2-CD1 3.78Å; I6-F20 HydrophobicContact CG2-CE1 4.24Å; I6-F20 VanDerWaalsContact O-CE1 3.25Å; I6-F20 WeakPolarHBondContact O-CE1 3.46Å
7G82.5Confident78.3Confident15 Ų15104.6 Ų104.616%0.15556%0.562CS.*SBendtrans98.5166.8179.700000114.2D19G7-D19 CarbonylContact C-O 3.48Å; G7-D19 WeakPolarHBondContact CA-O 3.44Å
8K87.9Confident78.9Confident123 Ų123102.6 Ų102.654%0.53555%0.547SS..EExtended strand (participates in β ladder)trans-128.4145.8177.5-65.1-66-176.8-173.30110.3D19 P22 V31K8-D19 PolarHBondContact N-O 3.17Å; K8-D19 PolarHBondContact O-N 3.18Å; K8-P22 HydrophobicContact CB-CB 3.95Å; K8-P22 HydrophobicContact CB-CG 4.06Å; K8-P22 HydrophobicContact CG-CB 4.33Å; K8-P22 HydrophobicContact CG-CG 3.98Å; K8-V31 HydrophobicContact CB-CG1 3.88Å
9H92.4Very high79.2Confident97 Ų9798.8 Ų98.845%0.44953%0.527SS..EExtended strand (participates in β ladder)trans-78.7143.5176.8-62.992.8000110.7N16 L17H9-N16 PolarHBondContact CD2-O 3Å; H9-L17 CarbonylContact C-O 3.57Å; H9-L17 WeakPolarHBondContact CA-O 3.43Å
10C91.4Very high79.7Confident6 Ų6100.7 Ų100.74%0.04153%0.53CS..  trans-60.9132.8169.6-1720000110.2V12 C15 L17 C33C10-V12 VanDerWaalsContact C-N 3.25Å; C10-V12 PolarHBondContact O-N 2.85Å; C10-C15 HydrophobicContact CB-CB 4.05Å; C10-L17 PolarHBondContact N-O 3.41Å; C10-C33 HydrophobicContact CB-CB 4.14Å
11Q90.8Very high80.1Confident122 Ų122102 Ų10257%0.5754%0.537SS*.SBendtrans-81.6-1-178.9-163.1165.215.100113.6D13 V31 Y32Q11-D13 PolarHBondContact O-N 3.2Å; Q11-V31 VanDerWaalsContact CB-O 3.3Å; Q11-V31 WeakPolarHBondContact CB-O 3.23Å; Q11-V31 PolarHBondContact N-O 3.28Å; Q11-Y32 HydrophobicContact CB-CD1 4.37Å; Q11-Y32 HydrophobicContact CB-CE1 3.95Å
12V90.1Very high81.9Confident25 Ų2593.1 Ų93.115%0.15250%0.497CS..SBendtrans-74.5120.5168.4175.30000108.5C10 S14 C15 N16 Y32 H36 H42C10-V12 VanDerWaalsContact C-N 3.25Å; C10-V12 PolarHBondContact O-N 2.85Å; V12-S14 VanDerWaalsContact CG1-OG 3.28Å; V12-S14 WeakPolarHBondContact CG1-OG 3.35Å; V12-S14 PolarHBondContact O-N 3.29Å; V12-C15 HydrophobicContact CB-CB 3.98Å; V12-C15 HydrophobicContact CG1-CB 4.2Å; V12-C15 PolarHBondContact O-N 3.26Å; V12-N16 PolarHBondContact O-N 3.22Å; V12-Y32 HydrophobicContact CG2-CD1 3.84Å; V12-Y32 HydrophobicContact CG2-CE1 3.88Å; V12-H36 HydrophobicContact CG2-CB 3.96Å; V12-H42 HydrophobicContact CG2-CB 3.59Å
13D85.2Confident83.8Confident171 Ų17191.9 Ų91.991%0.91448%0.475SS*.THydrogen-bonded Turntrans-54.6-31.2-174.6-64.8-57.1000113.4Q11Q11-D13 PolarHBondContact O-N 3.2Å
14S88.1Confident85.5Confident107 Ų10787 Ų8775%0.74846%0.458SS*.THydrogen-bonded Turntrans-83.8-15.3179.159.80000114.5V12V12-S14 VanDerWaalsContact CG1-OG 3.28Å; V12-S14 WeakPolarHBondContact CG1-OG 3.35Å; V12-S14 PolarHBondContact O-N 3.29Å
15C86.5Confident86.8Confident30 Ų3081 Ų8120%0.20343%0.427CS..THydrogen-bonded Turntrans-97.5-43-169.4-176.90000113.2C10 V12 L17 C33 H36C10-C15 HydrophobicContact CB-CB 4.05Å; V12-C15 HydrophobicContact CB-CB 3.98Å; V12-C15 HydrophobicContact CG1-CB 4.2Å; V12-C15 PolarHBondContact O-N 3.26Å; C15-L17 PolarHBondContact O-N 3.29Å; C15-C33 PolarHBondContact SG-SG 3.42Å; C15-H36 WeakPolarHBondContact CB-CE1 3.1Å; C15-H36 WeakPolarHBondContact CB-ND1 3.33Å; C15-H36 PolarHBondContact SG-CE1 3.24Å; C15-H36 PolarHBondContact SG-ND1 3.4Å
16N84.4Confident87.6Confident118 Ų11881.3 Ų81.363%0.63143%0.429SS*.  trans34.924.2-178.6-153.618.6000116.9H9 V12H9-N16 PolarHBondContact CD2-O 3Å; V12-N16 PolarHBondContact O-N 3.22Å
17L88.3Confident87.8Confident87 Ų8778.2 Ų78.246%0.45542%0.416SS..  trans-80.7129-175-177.470.2000108.3H9 C10 C15 D19 C33H9-L17 CarbonylContact C-O 3.57Å; H9-L17 WeakPolarHBondContact CA-O 3.43Å; C10-L17 PolarHBondContact N-O 3.41Å; C15-L17 PolarHBondContact O-N 3.29Å; L17-D19 PolarHBondContact O-N 3.15Å; L17-C33 HydrophobicContact CB-CB 4.44Å; L17-C33 HydrophobicContact CD2-CB 3.92Å
18K88.6Confident88.1Confident68 Ų6879.2 Ų79.230%0.29642%0.42SS..EExtended strand (participates in β ladder)trans-82108.7173.1-159.4-178.9-166.9-172.20109.7D5 I6D5-K18 WeakPolarHBondContact OD1-CE 3.46Å; D5-K18 IonicContact OD1-NZ 2.71Å; D5-K18 PolarHBondContact OD1-NZ 3.04Å; I6-K18 WeakPolarHBondContact O-CE 3.33Å; I6-K18 PolarHBondContact O-NZ 2.91Å
19D84.6Confident88.1Confident31 Ų3177.5 Ų77.517%0.16642%0.424CS..EExtended strand (participates in β ladder)trans-99135.8176.1-154.6-41.9000109.8G7 K8 L17 L21 C33 L34G7-D19 CarbonylContact C-O 3.48Å; G7-D19 WeakPolarHBondContact CA-O 3.44Å; K8-D19 PolarHBondContact N-O 3.17Å; K8-D19 PolarHBondContact O-N 3.18Å; L17-D19 PolarHBondContact O-N 3.15Å; D19-L21 VanDerWaalsContact C-N 3.32Å; D19-L21 PolarHBondContact OD1-N 3.03Å; D19-C33 HydrophobicContact CB-CB 4.06Å; D19-C33 WeakPolarHBondContact OD2-CA 3.31Å; D19-L34 PolarHBondContact OD2-N 3.46Å
20F88.7Confident88Confident136 Ų13673.1 Ų73.160%0.59640%0.404SS*.SBendtrans-81.6-16.7177.6-63.6-78.6000111.8I6 P22I6-F20 HydrophobicContact CB-CD1 4.21Å; I6-F20 HydrophobicContact CB-CE1 4.19Å; I6-F20 HydrophobicContact CG2-CD1 3.78Å; I6-F20 HydrophobicContact CG2-CE1 4.24Å; I6-F20 VanDerWaalsContact O-CE1 3.25Å; I6-F20 WeakPolarHBondContact O-CE1 3.46Å; F20-P22 WeakPolarHBondContact O-CD 3.1Å
21L87.8Confident88Confident128 Ų12874.7 Ų74.767%0.6741%0.414SS*.SBendtrans-121.176.9171.1-82.980000109.7D19 F23D19-L21 VanDerWaalsContact C-N 3.32Å; D19-L21 PolarHBondContact OD1-N 3.03Å; L21-F23 WeakPolarHBondContact O-CE2 3.38Å; L21-F23 PolarHBondContact O-N 2.66Å
22P85.8Confident88.1Confident50 Ų5069.8 Ų69.833%0.32539%0.39SS..PPolyproline II helixtrans-61.4135.5179.220.8-30000112.9K8 F20 V31K8-P22 HydrophobicContact CB-CB 3.95Å; K8-P22 HydrophobicContact CB-CG 4.06Å; K8-P22 HydrophobicContact CG-CB 4.33Å; K8-P22 HydrophobicContact CG-CG 3.98Å; F20-P22 WeakPolarHBondContact O-CD 3.1Å; P22-V31 HydrophobicContact CB-CG1 3.36Å
23F89.9Confident88.1Confident68 Ų6868.6 Ų68.630%0.29838%0.383SS..EExtended strand (participates in β ladder)trans-93.7129.3171.9-62.4-86.7000109.5L21 V31 Y32 L34 R37L21-F23 WeakPolarHBondContact O-CE2 3.38Å; L21-F23 PolarHBondContact O-N 2.66Å; F23-V31 CarbonylContact O-C 3.59Å; F23-V31 WeakPolarHBondContact O-CA 3.31Å; F23-Y32 PolarHBondContact N-O 3.12Å; F23-Y32 PolarHBondContact O-N 3.07Å; F23-L34 HydrophobicContact CE2-CB 4.04Å; F23-L34 HydrophobicContact CE2-CD1 3.78Å; F23-L34 HydrophobicContact CZ-CD1 3.69Å; F23-R37 HydrophobicContact CB-CB 3.9Å; F23-R37 HydrophobicContact CD1-CB 4.33Å; F23-R37 HydrophobicContact CD2-CB 4.07Å; F23-R37 HydrophobicContact CG-CB 3.83Å
24V91.1Very high88.4Confident91 Ų9165.5 Ų65.555%0.55237%0.366SS*.EExtended strand (participates in β ladder)trans-99.8127175.4-175.30000108.6G30 V31V24-G30 WeakPolarHBondContact CA-O 3.36Å; V24-V31 HydrophobicContact CG2-CG2 4.39Å
25C89.4Confident88.5Confident11 Ų1167.4 Ų67.47%0.07436%0.363CS..PPolyproline II helixtrans-75.2125176.4179.90000110.7S27 C28 S29 G30 Y32C25-S27 PolarHBondContact O-N 2.66Å; C25-C28 WeakPolarHBondContact CB-SG 3.39Å; C25-S29 WeakPolarHBondContact O-CA 3.21Å; C25-S29 PolarHBondContact O-N 3.2Å; C25-G30 PolarHBondContact N-O 3.07Å; C25-Y32 HydrophobicContact CB-CD2 4.1Å; C25-Y32 HydrophobicContact CB-CE2 3.75Å
26D85.9Confident88.7Confident125 Ų12567.5 Ų67.567%0.66836%0.36SS*.THydrogen-bonded Turntrans-64.4-13.1-179.1-64.1-39.3000114.7
27S85Confident89Confident34 Ų3469 Ų6924%0.23836%0.357CS..THydrogen-bonded Turntrans-97.7-64.9-180-62.40000111.7C25 R39C25-S27 PolarHBondContact O-N 2.66Å; S27-R39 PolarHBondContact OG-NE 3.04Å; S27-R39 PolarHBondContact OG-NH2 3.16Å
28C88.2Confident89Confident35 Ų3566.8 Ų66.824%0.23635%0.349CS..THydrogen-bonded Turntrans-87.4-4.7-176.964.50000113.6C25 G30 Y32 P45 E46C25-C28 WeakPolarHBondContact CB-SG 3.39Å; C28-G30 PolarHBondContact O-N 3.4Å; C28-Y32 PolarHBondContact SG-OH 3.39Å; C28-Y32 VanDerWaalsContact SG-OH 3.39Å; C28-P45 HydrophobicContact CB-CG 3.98Å; C28-E46 HydrophobicContact CB-CG 4.48Å
29S88.9Confident88.9Confident88 Ų8867.9 Ų67.962%0.61535%0.351SS*.  trans57.312.8-175-55.80000114.9C25C25-S29 WeakPolarHBondContact O-CA 3.21Å; C25-S29 PolarHBondContact O-N 3.2Å
30G88.9Confident89Confident4 Ų474.4 Ų74.44%0.04138%0.381CS..  trans-71.7154177.200000112.7V24 C25 C28 Y32V24-G30 WeakPolarHBondContact CA-O 3.36Å; C25-G30 PolarHBondContact N-O 3.07Å; C28-G30 PolarHBondContact O-N 3.4Å; G30-Y32 WeakPolarHBondContact O-CD2 3.36Å; G30-Y32 WeakPolarHBondContact O-CE2 3.49Å
31V91.9Very high88.9Confident39 Ų3969.8 Ų69.824%0.23637%0.367CS..EExtended strand (participates in β ladder)trans-102.2124.6-179.2177.70000110.6K8 Q11 P22 F23 V24K8-V31 HydrophobicContact CB-CG1 3.88Å; Q11-V31 VanDerWaalsContact CB-O 3.3Å; Q11-V31 WeakPolarHBondContact CB-O 3.23Å; Q11-V31 PolarHBondContact N-O 3.28Å; P22-V31 HydrophobicContact CB-CG1 3.36Å; F23-V31 CarbonylContact O-C 3.59Å; F23-V31 WeakPolarHBondContact O-CA 3.31Å; V24-V31 HydrophobicContact CG2-CG2 4.39Å
32Y91.9Very high88.9Confident19 Ų1964.3 Ų64.38%0.07534%0.339CS..EExtended strand (participates in β ladder)trans-133.7153.6-172.9-54.9-70.6000111.8Q11 V12 F23 C25 C28 G30 H36 H42Q11-Y32 HydrophobicContact CB-CD1 4.37Å; Q11-Y32 HydrophobicContact CB-CE1 3.95Å; V12-Y32 HydrophobicContact CG2-CD1 3.84Å; V12-Y32 HydrophobicContact CG2-CE1 3.88Å; F23-Y32 PolarHBondContact N-O 3.12Å; F23-Y32 PolarHBondContact O-N 3.07Å; C25-Y32 HydrophobicContact CB-CD2 4.1Å; C25-Y32 HydrophobicContact CB-CE2 3.75Å; C28-Y32 PolarHBondContact SG-OH 3.39Å; C28-Y32 VanDerWaalsContact SG-OH 3.39Å; G30-Y32 WeakPolarHBondContact O-CD2 3.36Å; G30-Y32 WeakPolarHBondContact O-CE2 3.49Å; Y32-H36 WeakPolarHBondContact CB-O 3.32Å; Y32-H36 HydrophobicContact CD1-CB 4.29Å; Y32-H36 HydrophobicContact CG-CB 4.45Å; Y32-H42 HydrophobicContact CD1-CB 3.71Å; Y32-H42 HydrophobicContact CD2-CB 4.49Å; Y32-H42 AromaticContact CD2-CE1 3.96Å; Y32-H42 AromaticContact CD2-ND1 3.74Å; Y32-H42 HydrophobicContact CE1-CB 3.47Å; Y32-H42 VanDerWaalsContact CE1-CB 3.47Å; Y32-H42 AromaticContact CE1-CG 3.78Å; Y32-H42 HydrophobicContact CE2-CB 4.29Å; Y32-H42 AromaticContact CE2-CD2 3.61Å; Y32-H42 AromaticContact CE2-CE1 3.73Å; Y32-H42 AromaticContact CE2-CG 3.67Å; Y32-H42 AromaticContact CE2-ND1 3.74Å; Y32-H42 AromaticContact CE2-NE2 3.67Å; Y32-H42 HydrophobicContact CG-CB 4.21Å; Y32-H42 AromaticContact CZ-CD2 3.45Å; Y32-H42 VanDerWaalsContact CZ-CD2 3.45Å; Y32-H42 AromaticContact CZ-CG 3.54Å; Y32-H42 PolarHBondContact OH-CD2 3.43Å
33C91.6Very high88.9Confident0 Ų066.9 Ų66.90%036%0.358CS..  trans-78.1175.9171.967.90000111.4C10 C15 L17 D19 E35 H36 R37C10-C33 HydrophobicContact CB-CB 4.14Å; C15-C33 PolarHBondContact SG-SG 3.42Å; L17-C33 HydrophobicContact CB-CB 4.44Å; L17-C33 HydrophobicContact CD2-CB 3.92Å; D19-C33 HydrophobicContact CB-CB 4.06Å; D19-C33 WeakPolarHBondContact OD2-CA 3.31Å; C33-E35 VanDerWaalsContact C-N 3.25Å; C33-E35 PolarHBondContact O-N 3Å; C33-H36 CarbonylContact O-C 3.57Å; C33-H36 PolarHBondContact O-N 3.3Å; C33-H36 PolarHBondContact SG-ND1 3.47Å; C33-R37 PolarHBondContact O-N 3.29Å
34L90.6Very high88.7Confident106 Ų10664.6 Ų64.656%0.55535%0.35SS*.G310 helixtrans-51.4-39.8179.1-172.868.5000114.3D19 F23 R37D19-L34 PolarHBondContact OD2-N 3.46Å; F23-L34 HydrophobicContact CE2-CB 4.04Å; F23-L34 HydrophobicContact CE2-CD1 3.78Å; F23-L34 HydrophobicContact CZ-CD1 3.69Å; L34-R37 WeakPolarHBondContact O-CG 3.49Å
35E90.3Very high88.3Confident147 Ų14764.9 Ų64.969%0.68735%0.353SS*.G310 helixtrans-74.1-28.8-179.3-67.4-169.4108.400113.1C33 A41C33-E35 VanDerWaalsContact C-N 3.25Å; C33-E35 PolarHBondContact O-N 3Å; E35-A41 VanDerWaalsContact O-CB 3.26Å; E35-A41 WeakPolarHBondContact O-CB 3.43Å
36H90.4Very high87.6Confident33 Ų3369.8 Ų69.815%0.15338%0.375CS..G310 helixtrans-103.59-176.8-64.797000113.5V12 C15 Y32 C33 S38 A41 H42V12-H36 HydrophobicContact CG2-CB 3.96Å; C15-H36 WeakPolarHBondContact CB-CE1 3.1Å; C15-H36 WeakPolarHBondContact CB-ND1 3.33Å; C15-H36 PolarHBondContact SG-CE1 3.24Å; C15-H36 PolarHBondContact SG-ND1 3.4Å; Y32-H36 WeakPolarHBondContact CB-O 3.32Å; Y32-H36 HydrophobicContact CD1-CB 4.29Å; Y32-H36 HydrophobicContact CG-CB 4.45Å; C33-H36 CarbonylContact O-C 3.57Å; C33-H36 PolarHBondContact O-N 3.3Å; C33-H36 PolarHBondContact SG-ND1 3.47Å; H36-S38 VanDerWaalsContact C-N 3.28Å; H36-S38 PolarHBondContact O-N 3.16Å; H36-A41 PolarHBondContact CD2-O 2.94Å; H36-H42 HydrophobicContact CB-CB 4.42Å; H36-H42 PolarHBondContact O-ND1 3.07Å
37R90.9Very high86.6Confident149 Ų14972 Ų7256%0.56238%0.382SS*.  trans-66.4-25.5-17777.4-179-135.51792.8114F23 C33 L34F23-R37 HydrophobicContact CB-CB 3.9Å; F23-R37 HydrophobicContact CD1-CB 4.33Å; F23-R37 HydrophobicContact CD2-CB 4.07Å; F23-R37 HydrophobicContact CG-CB 3.83Å; C33-R37 PolarHBondContact O-N 3.29Å; L34-R37 WeakPolarHBondContact O-CG 3.49Å
38S88.9Confident85.5Confident40 Ų4076.6 Ų76.628%0.2840%0.404SS..SBendtrans-83.2148179.763.70000110.6H36 E40 A41 H42H36-S38 VanDerWaalsContact C-N 3.28Å; H36-S38 PolarHBondContact O-N 3.16Å; S38-E40 PolarHBondContact O-N 2.99Å; S38-E40 WeakPolarHBondContact OG-CG 3.34Å; S38-A41 PolarHBondContact O-N 2.79Å; S38-A41 WeakPolarHBondContact OG-CB 3.18Å; S38-A41 PolarHBondContact OG-N 3.29Å; S38-H42 PolarHBondContact O-CE1 3.49Å; S38-H42 PolarHBondContact O-N 3.46Å; S38-H42 PolarHBondContact O-ND1 3.35Å
39R85.9Confident84.1Confident91 Ų9180 Ų8034%0.34342%0.423SS..THydrogen-bonded Turntrans-57.9-35.4-178.7-69.9-178.8-177.4178.71.2113.1S27 S43 C44S27-R39 PolarHBondContact OG-NE 3.04Å; S27-R39 PolarHBondContact OG-NH2 3.16Å; R39-S43 PolarHBondContact O-N 3.03Å; R39-C44 HydrophobicContact CB-CB 3.87Å; R39-C44 HydrophobicContact CG-CB 4.1Å; R39-C44 PolarHBondContact O-N 2.99Å
40E86.2Confident82.5Confident168 Ų16881.9 Ų81.979%0.78543%0.431SS*.THydrogen-bonded Turntrans-68.2-40.3175.756.8-169.8150.700112.1S38 H42 S43S38-E40 PolarHBondContact O-N 2.99Å; S38-E40 WeakPolarHBondContact OG-CG 3.34Å; E40-H42 PolarHBondContact O-N 3.49Å; E40-S43 PolarHBondContact O-N 2.89Å
41A87.4Confident80.9Confident39 Ų3989.8 Ų89.832%0.32246%0.46SS..THydrogen-bonded Turntrans-70.2-35.6-17600000112.6E35 H36 S38E35-A41 VanDerWaalsContact O-CB 3.26Å; E35-A41 WeakPolarHBondContact O-CB 3.43Å; H36-A41 PolarHBondContact CD2-O 2.94Å; S38-A41 PolarHBondContact O-N 2.79Å; S38-A41 WeakPolarHBondContact OG-CB 3.18Å; S38-A41 PolarHBondContact OG-N 3.29Å
42H87.9Confident79Confident14 Ų1496.4 Ų96.47%0.06549%0.488CS..THydrogen-bonded Turntrans-98.19.7176.465.9-100000114.7V12 Y32 H36 S38 E40 C44V12-H42 HydrophobicContact CG2-CB 3.59Å; Y32-H42 HydrophobicContact CD1-CB 3.71Å; Y32-H42 HydrophobicContact CD2-CB 4.49Å; Y32-H42 AromaticContact CD2-CE1 3.96Å; Y32-H42 AromaticContact CD2-ND1 3.74Å; Y32-H42 HydrophobicContact CE1-CB 3.47Å; Y32-H42 VanDerWaalsContact CE1-CB 3.47Å; Y32-H42 AromaticContact CE1-CG 3.78Å; Y32-H42 HydrophobicContact CE2-CB 4.29Å; Y32-H42 AromaticContact CE2-CD2 3.61Å; Y32-H42 AromaticContact CE2-CE1 3.73Å; Y32-H42 AromaticContact CE2-CG 3.67Å; Y32-H42 AromaticContact CE2-ND1 3.74Å; Y32-H42 AromaticContact CE2-NE2 3.67Å; Y32-H42 HydrophobicContact CG-CB 4.21Å; Y32-H42 AromaticContact CZ-CD2 3.45Å; Y32-H42 VanDerWaalsContact CZ-CD2 3.45Å; Y32-H42 AromaticContact CZ-CG 3.54Å; Y32-H42 PolarHBondContact OH-CD2 3.43Å; H36-H42 HydrophobicContact CB-CB 4.42Å; H36-H42 PolarHBondContact O-ND1 3.07Å; S38-H42 PolarHBondContact O-CE1 3.49Å; S38-H42 PolarHBondContact O-N 3.46Å; S38-H42 PolarHBondContact O-ND1 3.35Å; E40-H42 PolarHBondContact O-N 3.49Å; H42-C44 VanDerWaalsContact NE2-CB 3.33Å; H42-C44 WeakPolarHBondContact NE2-CB 3Å; H42-C44 PolarHBondContact O-N 3.4Å
43S86.2Confident77.1Confident104 Ų104101.5 Ų101.573%0.72752%0.521SS*.THydrogen-bonded Turntrans49.457.8-177.4-59.30000112.2R39 E40R39-S43 PolarHBondContact O-N 3.03Å; E40-S43 PolarHBondContact O-N 2.89Å
44C85.7Confident75.2Confident20 Ų20110.5 Ų110.514%0.13556%0.56CS.*  trans-51.4125.1-174.7-172.10000111.7R39 H42 E46R39-C44 HydrophobicContact CB-CB 3.87Å; R39-C44 HydrophobicContact CG-CB 4.1Å; R39-C44 PolarHBondContact O-N 2.99Å; H42-C44 VanDerWaalsContact NE2-CB 3.33Å; H42-C44 WeakPolarHBondContact NE2-CB 3Å; H42-C44 PolarHBondContact O-N 3.4Å; C44-E46 PolarHBondContact O-N 3.33Å
45P81.8Confident73.2Confident96 Ų96112 Ų11262%0.62357%0.574SS**SBendtrans-71.8-14.5-177.926.6-33.9000113.9C28C28-P45 HydrophobicContact CB-CG 3.98Å
46E74.8Confident71.4Confident114 Ų114109.8 Ų109.853%0.53358%0.581SS.*SBendtrans-96.1112.9-178.8-65.7-68.6116.500110.5C28 C44C28-E46 HydrophobicContact CB-CG 4.48Å; C44-E46 PolarHBondContact O-N 3.33Å
47E65.7Low69.5Low171 Ų171111.3 Ų111.380%0.79961%0.606SS**  trans-62.6156178.9-74.8-75.8132.700113.2V49E47-V49 PolarHBondContact O-N 3.26Å
48N61.9Low67.8Low132 Ų132107.7 Ų107.771%0.70661%0.614SS**  trans-53.595-169.9-100.6-43.9000114.6T50N48-T50 PolarHBondContact O-N 2.97Å
49V57.3Low66.6Low106 Ų106110 Ų11064%0.64263%0.63SS**  trans-77.6100.1156.3-172.30000107.4E47 R51E47-V49 PolarHBondContact O-N 3.26Å; V49-R51 HydrophobicContact CG1-CG 4.4Å; V49-R51 PolarHBondContact O-N 3.01Å
50T55.7Low66.2Low127 Ų127110 Ų11078%0.77964%0.641SS**  trans-58.989.5164.4-34.10000107.1N48 E52N48-T50 PolarHBondContact O-N 2.97Å; T50-E52 PolarHBondContact O-N 3.42Å
51R56.2Low66.3Low171 Ų171104.7 Ų104.765%0.64562%0.622SS**  trans-68106.3172.4-78.5-174.3177.3172.72.6106.3V49 T53V49-R51 HydrophobicContact CG1-CG 4.4Å; V49-R51 PolarHBondContact O-N 3.01Å; R51-T53 PolarHBondContact O-N 3.38Å
52E52.4Low66.5Low177 Ų177106 Ų10683%0.82762%0.619SS**  trans-50.1111.6162.3-65.2-164.2133.500107.2T50 K54T50-E52 PolarHBondContact O-N 3.42Å; E52-K54 PolarHBondContact O-N 3.02Å
53T50.7Low66.8Low126 Ų126109.4 Ų109.477%0.77364%0.642SS**  trans-63.789.5174.728.10000107.2R51 T55R51-T53 PolarHBondContact O-N 3.38Å; T53-T55 VanDerWaalsContact C-N 3.26Å; T53-T55 PolarHBondContact O-N 3.4Å
54K52.1Low67.2Low190 Ų190105.1 Ų105.183%0.82661%0.612SS**  trans-58.2100.4159.6-69.8-175.8-179.2178.80105.9E52 A56E52-K54 PolarHBondContact O-N 3.02Å; K54-A56 PolarHBondContact O-N 3.45Å
55T48.7Very low67.6Low138 Ų138107.1 Ų107.185%0.84763%0.627SS**  trans-67.663171.241.40000109.5T53 G57T53-T55 VanDerWaalsContact C-N 3.26Å; T53-T55 PolarHBondContact O-N 3.4Å; T55-G57 PolarHBondContact O-N 2.98Å
56A53.8Low68.1Low100 Ų100104.6 Ų104.683%0.82661%0.606SS**  trans-95.459.2163.100000107.9K54K54-A56 PolarHBondContact O-N 3.45Å
57G49.4Very low68.8Low65 Ų65107 Ų10767%0.6762%0.617SS**  trans-131.852.3179.400000109.7T55 S59T55-G57 PolarHBondContact O-N 2.98Å; G57-S59 VanDerWaalsContact C-N 3.31Å; G57-S59 PolarHBondContact O-N 3.17Å
58G56.1Low69.8Low72 Ų72107 Ų10774%0.74262%0.623SS**  trans-59.6103.7161.800000106.4T60G58-T60 VanDerWaalsContact C-N 3.34Å; G58-T60 PolarHBondContact O-N 3.18Å
59S63.6Low71.2Confident89 Ų89102.1 Ų102.162%0.62260%0.599SS**  trans-62.3101.5175.753.20000107G57 S61G57-S59 VanDerWaalsContact C-N 3.31Å; G57-S59 PolarHBondContact O-N 3.17Å; S59-S61 VanDerWaalsContact C-N 3.31Å; S59-S61 PolarHBondContact O-N 3.27Å
60T76.6Confident72.8Confident92 Ų92107 Ų10756%0.56461%0.611SS**  trans-64.898.7172.649.40000106.5G58G58-T60 VanDerWaalsContact C-N 3.34Å; G58-T60 PolarHBondContact O-N 3.18Å
61S87.8Confident74.5Confident55 Ų55102.1 Ų102.139%0.38559%0.586SS.*  trans-95.1127.7176.370.20000109.7S59 P63 E73S59-S61 VanDerWaalsContact C-N 3.31Å; S59-S61 PolarHBondContact O-N 3.27Å; S61-P63 WeakPolarHBondContact O-CD 3.49Å; S61-E73 CarbonylContact C-O 3.46Å; S61-E73 WeakPolarHBondContact CA-O 3.39Å
62Y92.6Very high76.2Confident66 Ų66100.9 Ų100.926%0.25959%0.585SS.*EExtended strand (participates in β ladder)trans-95.9108.5177.4-59.8-88.7000108.9K72 E73 P76 H85Y62-K72 CarbonylContact O-C 3.55Å; Y62-K72 VanDerWaalsContact O-CA 3.3Å; Y62-K72 WeakPolarHBondContact O-CA 3.48Å; Y62-E73 PolarHBondContact N-O 2.87Å; Y62-E73 PolarHBondContact O-N 3.42Å; Y62-P76 HydrophobicContact CD1-CB 4.05Å; Y62-P76 HydrophobicContact CD2-CB 4.34Å; Y62-P76 HydrophobicContact CE1-CB 3.91Å; Y62-P76 HydrophobicContact CE2-CB 4.23Å; Y62-P76 HydrophobicContact CE2-CG 4.37Å; Y62-P76 HydrophobicContact CG-CB 4.26Å; Y62-H85 AromaticContact CD1-CE1 3.42Å; Y62-H85 VanDerWaalsContact CD1-CE1 3.42Å; Y62-H85 WeakPolarHBondContact CD1-CE1 3.48Å; Y62-H85 AromaticContact CD1-ND1 3.71Å; Y62-H85 AromaticContact CD1-NE2 3.76Å; Y62-H85 AromaticContact CE1-CE1 3.92Å
63P93.8Very high78.1Confident86 Ų8694.7 Ų94.756%0.55856%0.556SS**EExtended strand (participates in β ladder)trans-71.2150.6179.129.7-34.3000111.5S61 H85S61-P63 WeakPolarHBondContact O-CD 3.49Å; P63-H85 WeakPolarHBondContact O-CB 3.32Å
64C94.4Very high80Confident14 Ų1494.4 Ų94.410%0.09555%0.549CS..  trans-71.2133.5172.7-170.90000110.7F66 C69 G71 H85 C87C64-F66 VanDerWaalsContact C-N 3.34Å; C64-C69 HydrophobicContact CB-CB 4.01Å; C64-C69 VanDerWaalsContact SG-SG 3.6Å; C64-G71 WeakPolarHBondContact CB-O 3.17Å; C64-G71 PolarHBondContact N-O 2.93Å; C64-H85 CarbonylContact C-O 3.56Å; C64-C87 HydrophobicContact CB-CB 4.04Å; C64-C87 PolarHBondContact SG-N 3.09Å; C64-C87 VanDerWaalsContact SG-N 3.4Å
65S94Very high81.8Confident63 Ų6391.5 Ų91.544%0.44154%0.542SS..  trans-91.86.3179-49.80000113H85S65-H85 WeakPolarHBondContact CB-O 3.16Å; S65-H85 PolarHBondContact N-O 2.81Å; S65-H85 PolarHBondContact OG-N 2.86Å; S65-H85 PolarHBondContact OG-O 2.96Å
66F92.9Very high83.8Confident42 Ų4288.1 Ų88.118%0.18452%0.523CS..SBendtrans-82.8141.6176.7-174.4-118.2000111.3C64 C69 F86 H90 D95 H96 K97C64-F66 VanDerWaalsContact C-N 3.34Å; F66-C69 HydrophobicContact CB-CB 4.19Å; F66-C69 HydrophobicContact CD1-CB 4.35Å; F66-C69 WeakPolarHBondContact O-CB 2.98Å; F66-C69 PolarHBondContact O-N 3.09Å; F66-C69 VanDerWaalsContact O-N 3.15Å; F66-F86 HydrophobicContact CB-CD1 4.11Å; F66-F86 HydrophobicContact CB-CE1 4.21Å; F66-H90 HydrophobicContact CB-CB 4.3Å; F66-H90 AromaticContact CD1-CD2 3.63Å; F66-H90 AromaticContact CD1-CE1 3.53Å; F66-H90 AromaticContact CD1-CG 3.87Å; F66-H90 AromaticContact CD1-ND1 3.8Å; F66-H90 AromaticContact CD1-NE2 3.43Å; F66-H90 WeakPolarHBondContact CD1-NE2 3.32Å; F66-H90 AromaticContact CE1-CD2 3.95Å; F66-H90 AromaticContact CE1-NE2 3.63Å; F66-D95 WeakPolarHBondContact CZ-O 3.49Å; F66-H96 HydrophobicContact CB-CB 4.16Å; F66-H96 VanDerWaalsContact CD2-C 3.5Å; F66-H96 HydrophobicContact CD2-CB 3.76Å; F66-H96 VanDerWaalsContact CD2-O 3.27Å; F66-H96 WeakPolarHBondContact CD2-O 3.21Å; F66-H96 VanDerWaalsContact CE2-C 3.41Å; F66-H96 HydrophobicContact CE2-CB 4.45Å; F66-H96 WeakPolarHBondContact CE2-O 3.48Å; F66-H96 HydrophobicContact CG-CB 4.15Å; F66-K97 HydrophobicContact CE2-CB 4.25Å; F66-K97 HydrophobicContact CE2-CD 4.15Å; F66-K97 HydrophobicContact CE2-CG 4.05Å; F66-K97 HydrophobicContact CZ-CD 4.35Å; F66-K97 HydrophobicContact CZ-CG 4.42Å
67E89.7Confident85.7Confident166 Ų16684.9 Ų84.978%0.77649%0.492SS*.THydrogen-bonded Turntrans-57139.1-177.8-56.4-137.9133.200111.5C69E67-C69 PolarHBondContact O-N 2.81Å
68D86.3Confident87.8Confident170 Ų17086.5 Ų86.591%0.90949%0.485SS*.THydrogen-bonded Turntrans57.811.1-176.8-62.5-46.4000116.4
69C91.1Very high89.5Confident30 Ų3083.1 Ų83.120%0.20345%0.45CS..  trans-92.7121.2176.2-168.90000112.4C64 F66 E67 G71 C87 H90C64-C69 HydrophobicContact CB-CB 4.01Å; C64-C69 VanDerWaalsContact SG-SG 3.6Å; F66-C69 HydrophobicContact CB-CB 4.19Å; F66-C69 HydrophobicContact CD1-CB 4.35Å; F66-C69 WeakPolarHBondContact O-CB 2.98Å; F66-C69 PolarHBondContact O-N 3.09Å; F66-C69 VanDerWaalsContact O-N 3.15Å; E67-C69 PolarHBondContact O-N 2.81Å; C69-G71 PolarHBondContact SG-N 3.48Å; C69-G71 VanDerWaalsContact SG-N 3.39Å; C69-C87 VanDerWaalsContact SG-SG 3.62Å; C69-H90 PolarHBondContact SG-CE1 2.89Å; C69-H90 PolarHBondContact SG-ND1 3.43Å
70K91.8Very high90.8Very high208 Ų20883.7 Ų83.790%0.90445%0.452SS*.  trans-94.210.1173.2-59.6-178.1-177.6-178.20113.5
71G89.7Confident91.5Very high24 Ų2483.3 Ų83.325%0.24744%0.444CS..  trans-67.5144.9-178.700000111.8C64 C69C64-G71 WeakPolarHBondContact CB-O 3.17Å; C64-G71 PolarHBondContact N-O 2.93Å; C69-G71 PolarHBondContact SG-N 3.48Å; C69-G71 VanDerWaalsContact SG-N 3.39Å
72K92.8Very high91.6Very high146 Ų14681.3 Ų81.364%0.63543%0.43SS*.EExtended strand (participates in β ladder)trans-144.2140.4175.960.6-174.2178-176.40109.6Y62Y62-K72 CarbonylContact O-C 3.55Å; Y62-K72 VanDerWaalsContact O-CA 3.3Å; Y62-K72 WeakPolarHBondContact O-CA 3.48Å
73E92.9Very high91.6Very high46 Ų4685.2 Ų85.222%0.21545%0.45CS..EExtended strand (participates in β ladder)trans-116.9149.7-177.7-59.7-60.7162.400110.4S61 Y62 L75 V77 C87 L88S61-E73 CarbonylContact C-O 3.46Å; S61-E73 WeakPolarHBondContact CA-O 3.39Å; Y62-E73 PolarHBondContact N-O 2.87Å; Y62-E73 PolarHBondContact O-N 3.42Å; E73-L75 WeakPolarHBondContact CB-O 3.36Å; E73-L75 PolarHBondContact O-N 2.98Å; E73-V77 HydrophobicContact CG-CG2 4.32Å; E73-C87 HydrophobicContact CG-CB 4.17Å; E73-C87 WeakPolarHBondContact OE1-CA 3.46Å; E73-C87 WeakPolarHBondContact OE1-CB 3.46Å; E73-L88 HydrophobicContact CG-CG 4.47Å; E73-L88 PolarHBondContact OE1-N 3.27Å
74L91.1Very high91.5Very high120 Ų12085 Ų8563%0.62844%0.441SS*.SBendtrans-77.2-12.9174.6-62177.2000112.4
75L88.1Confident91.5Very high130 Ų13086.9 Ų86.968%0.68145%0.448SS*.SBendtrans-120.5146.6179.1-65.2175.4000110.3E73 V77E73-L75 WeakPolarHBondContact CB-O 3.36Å; E73-L75 PolarHBondContact O-N 2.98Å; L75-V77 PolarHBondContact O-N 2.89Å
76P90.6Very high91.6Very high67 Ų6784.1 Ų84.144%0.43543%0.428SS..  trans-70.2116.1177.227.9-32.8000110.5Y62 H85Y62-P76 HydrophobicContact CD1-CB 4.05Å; Y62-P76 HydrophobicContact CD2-CB 4.34Å; Y62-P76 HydrophobicContact CE1-CB 3.91Å; Y62-P76 HydrophobicContact CE2-CB 4.23Å; Y62-P76 HydrophobicContact CE2-CG 4.37Å; Y62-P76 HydrophobicContact CG-CB 4.26Å; P76-H85 VanDerWaalsContact CB-CE1 3.46Å; P76-H85 WeakPolarHBondContact CB-CE1 3.3Å
77V93.6Very high91.7Very high31 Ų3182.4 Ų82.419%0.18842%0.421CS..  trans-106.993.5172.4-178.60000108.4E73 L75 H85 F86 L88 R91E73-V77 HydrophobicContact CG-CG2 4.32Å; L75-V77 PolarHBondContact O-N 2.89Å; V77-H85 CarbonylContact O-C 3.53Å; V77-H85 WeakPolarHBondContact O-CA 3.44Å; V77-F86 WeakPolarHBondContact CB-O 3.47Å; V77-F86 PolarHBondContact O-N 2.75Å; V77-L88 HydrophobicContact CG2-CD2 4.33Å; V77-R91 HydrophobicContact CG1-CB 3.63Å
78L94.6Very high91.8Very high99 Ų9979.1 Ų79.152%0.51841%0.408SS..BIsolated β-bridgetrans-93.4134-178-69.4169.2000111E83 K84 H85L78-E83 WeakPolarHBondContact CD2-O 3.47Å; L78-K84 WeakPolarHBondContact CA-O 3.18Å; L78-H85 VanDerWaalsContact CD2-CE1 3.41Å; L78-H85 WeakPolarHBondContact CD2-CE1 3.23Å
79C92.7Very high92.2Very high1 Ų174.3 Ų74.31%0.00739%0.392CS..  trans-74.7127.6167.4177.20000109.7Q81 C82 E83 K84 F86 H96C79-Q81 PolarHBondContact O-N 3.14Å; C79-Q81 PolarHBondContact SG-N 2.98Å; C79-C82 WeakPolarHBondContact CB-SG 3.48Å; C79-C82 VanDerWaalsContact SG-SG 3.64Å; C79-E83 WeakPolarHBondContact O-CA 3.45Å; C79-E83 PolarHBondContact O-N 3.22Å; C79-K84 PolarHBondContact N-O 2.84Å; C79-K84 VanDerWaalsContact N-O 3.1Å; C79-F86 HydrophobicContact CB-CD2 3.96Å; C79-F86 HydrophobicContact CB-CE2 3.61Å; C79-H96 PolarHBondContact SG-CE1 2.75Å
80P90.4Very high92.3Very high102 Ų10274.8 Ų74.866%0.66239%0.391SS*.THydrogen-bonded Turntrans-67.2-9.7-179.427.2-35.3000113.9
81Q89.8Confident92.4Very high83 Ų8370.9 Ų70.939%0.38837%0.371SS..THydrogen-bonded Turntrans-100.6-57.9-178.5-62-61.3-46.600111.3C79 K100C79-Q81 PolarHBondContact O-N 3.14Å; C79-Q81 PolarHBondContact SG-N 2.98Å; Q81-K100 HydrophobicContact CB-CB 3.97Å; Q81-K100 WeakPolarHBondContact O-CD 3.47Å; Q81-K100 WeakPolarHBondContact O-CE 3.43Å; Q81-K100 PolarHBondContact O-NZ 2.87Å
82C91Very high92.5Very high14 Ų1474 Ų7410%0.09538%0.379CS..THydrogen-bonded Turntrans-92.5-6.1-178.365.80000114.3C79 K84 H96 C98C79-C82 WeakPolarHBondContact CB-SG 3.48Å; C79-C82 VanDerWaalsContact SG-SG 3.64Å; C82-K84 PolarHBondContact O-N 2.82Å; C82-H96 PolarHBondContact SG-NE2 2.91Å; C82-C98 VanDerWaalsContact SG-SG 3.65Å
83E92.1Very high92.4Very high148 Ų14870 Ų7069%0.69236%0.363SS*.  trans58.218.4175.8-58.2174.5143.500114.4L78 C79L78-E83 WeakPolarHBondContact CD2-O 3.47Å; C79-E83 WeakPolarHBondContact O-CA 3.45Å; C79-E83 PolarHBondContact O-N 3.22Å
84K92.8Very high92.2Very high81 Ų8173.9 Ų73.935%0.35239%0.385SS..  trans-92.5156175.5-64.8176.9-172.2-1800111.2L78 C79 C82 F86 E99L78-K84 WeakPolarHBondContact CA-O 3.18Å; C79-K84 PolarHBondContact N-O 2.84Å; C79-K84 VanDerWaalsContact N-O 3.1Å; C82-K84 PolarHBondContact O-N 2.82Å; K84-F86 HydrophobicContact CB-CE2 3.7Å; K84-F86 HydrophobicContact CB-CZ 3.68Å; K84-F86 VanDerWaalsContact O-CD2 3.26Å; K84-F86 WeakPolarHBondContact O-CD2 3.19Å; K84-F86 VanDerWaalsContact O-CE2 3.23Å; K84-F86 WeakPolarHBondContact O-CE2 3.39Å; K84-E99 IonicContact NZ-OE1 2.98Å; K84-E99 PolarHBondContact NZ-OE1 2.78Å; K84-E99 IonicContact NZ-OE2 2.65Å; K84-E99 PolarHBondContact NZ-OE2 3.46Å
85H94.6Very high92.1Very high53 Ų5371.5 Ų71.525%0.24537%0.373CS..BIsolated β-bridgetrans-83137.8176.1-73.8-75.8000111.8Y62 P63 C64 S65 P76 V77 L78Y62-H85 AromaticContact CD1-CE1 3.42Å; Y62-H85 VanDerWaalsContact CD1-CE1 3.42Å; Y62-H85 WeakPolarHBondContact CD1-CE1 3.48Å; Y62-H85 AromaticContact CD1-ND1 3.71Å; Y62-H85 AromaticContact CD1-NE2 3.76Å; Y62-H85 AromaticContact CE1-CE1 3.92Å; P63-H85 WeakPolarHBondContact O-CB 3.32Å; C64-H85 CarbonylContact C-O 3.56Å; S65-H85 WeakPolarHBondContact CB-O 3.16Å; S65-H85 PolarHBondContact N-O 2.81Å; S65-H85 PolarHBondContact OG-N 2.86Å; S65-H85 PolarHBondContact OG-O 2.96Å; P76-H85 VanDerWaalsContact CB-CE1 3.46Å; P76-H85 WeakPolarHBondContact CB-CE1 3.3Å; V77-H85 CarbonylContact O-C 3.53Å; V77-H85 WeakPolarHBondContact O-CA 3.44Å; L78-H85 VanDerWaalsContact CD2-CE1 3.41Å; L78-H85 WeakPolarHBondContact CD2-CE1 3.23Å
86F95.2Very high92.2Very high6 Ų665.8 Ų65.83%0.02634%0.343CS..  trans-131.4164.1176.7-61.6-77000111.6F66 V77 C79 K84 H90 H96F66-F86 HydrophobicContact CB-CD1 4.11Å; F66-F86 HydrophobicContact CB-CE1 4.21Å; V77-F86 WeakPolarHBondContact CB-O 3.47Å; V77-F86 PolarHBondContact O-N 2.75Å; C79-F86 HydrophobicContact CB-CD2 3.96Å; C79-F86 HydrophobicContact CB-CE2 3.61Å; K84-F86 HydrophobicContact CB-CE2 3.7Å; K84-F86 HydrophobicContact CB-CZ 3.68Å; K84-F86 VanDerWaalsContact O-CD2 3.26Å; K84-F86 WeakPolarHBondContact O-CD2 3.19Å; K84-F86 VanDerWaalsContact O-CE2 3.23Å; K84-F86 WeakPolarHBondContact O-CE2 3.39Å; F86-H90 HydrophobicContact CB-CB 4.22Å; F86-H90 VanDerWaalsContact CB-O 3.28Å; F86-H90 WeakPolarHBondContact CB-O 3.5Å; F86-H90 HydrophobicContact CD1-CB 4.33Å; F86-H90 WeakPolarHBondContact CG-O 3.42Å; F86-H96 HydrophobicContact CD1-CB 3.52Å; F86-H96 AromaticContact CD1-CG 3.78Å; F86-H96 AromaticContact CD2-CE1 3.95Å; F86-H96 AromaticContact CD2-ND1 3.86Å; F86-H96 HydrophobicContact CE1-CB 3.36Å; F86-H96 AromaticContact CE1-CD2 3.62Å; F86-H96 AromaticContact CE1-CG 3.46Å; F86-H96 VanDerWaalsContact CE1-CG 3.46Å; F86-H96 AromaticContact CE2-CD2 3.67Å; F86-H96 AromaticContact CE2-CE1 3.67Å; F86-H96 AromaticContact CE2-CG 3.85Å; F86-H96 AromaticContact CE2-ND1 3.85Å; F86-H96 AromaticContact CE2-NE2 3.57Å; F86-H96 HydrophobicContact CG-CB 4.23Å; F86-H96 HydrophobicContact CZ-CB 3.95Å; F86-H96 AromaticContact CZ-CD2 3.21Å; F86-H96 WeakPolarHBondContact CZ-CD2 3.4Å; F86-H96 AromaticContact CZ-CG 3.49Å; F86-H96 VanDerWaalsContact CZ-CG 3.49Å; F86-H96 AromaticContact CZ-ND1 3.98Å; F86-H96 AromaticContact CZ-NE2 3.61Å
87C94.3Very high92.1Very high6 Ų670.5 Ų70.54%0.04136%0.356CS..  trans-82170.416865.10000111.2C64 C69 E73 A89 H90 R91C64-C87 HydrophobicContact CB-CB 4.04Å; C64-C87 PolarHBondContact SG-N 3.09Å; C64-C87 VanDerWaalsContact SG-N 3.4Å; C69-C87 VanDerWaalsContact SG-SG 3.62Å; E73-C87 HydrophobicContact CG-CB 4.17Å; E73-C87 WeakPolarHBondContact OE1-CA 3.46Å; E73-C87 WeakPolarHBondContact OE1-CB 3.46Å; C87-A89 PolarHBondContact O-N 2.49Å; C87-A89 VanDerWaalsContact O-N 3.13Å; C87-H90 CarbonylContact O-C 3.58Å; C87-H90 PolarHBondContact O-N 3.43Å; C87-H90 PolarHBondContact SG-ND1 3.39Å; C87-H90 VanDerWaalsContact SG-ND1 3.35Å; C87-R91 PolarHBondContact O-N 3.39Å
88L93.3Very high91.9Very high96 Ų9669.4 Ų69.450%0.50335%0.35SS..G310 helixtrans-58.9-28.2178.7-67.9175.7000113.2E73 V77E73-L88 HydrophobicContact CG-CG 4.47Å; E73-L88 PolarHBondContact OE1-N 3.27Å; V77-L88 HydrophobicContact CG2-CD2 4.33Å
89A93.4Very high91.5Very high69 Ų6971.7 Ų71.757%0.5736%0.358SS*.G310 helixtrans-74.6-22.9175.900000113.6C87C87-A89 PolarHBondContact O-N 2.49Å; C87-A89 VanDerWaalsContact O-N 3.13Å
90H93.9Very high91Very high40 Ų4077.1 Ų77.119%0.18538%0.381CS..G310 helixtrans-118.619.5-178-63.1125.1000112.7F66 C69 F86 C87 H92 D95 H96F66-H90 HydrophobicContact CB-CB 4.3Å; F66-H90 AromaticContact CD1-CD2 3.63Å; F66-H90 AromaticContact CD1-CE1 3.53Å; F66-H90 AromaticContact CD1-CG 3.87Å; F66-H90 AromaticContact CD1-ND1 3.8Å; F66-H90 AromaticContact CD1-NE2 3.43Å; F66-H90 WeakPolarHBondContact CD1-NE2 3.32Å; F66-H90 AromaticContact CE1-CD2 3.95Å; F66-H90 AromaticContact CE1-NE2 3.63Å; C69-H90 PolarHBondContact SG-CE1 2.89Å; C69-H90 PolarHBondContact SG-ND1 3.43Å; F86-H90 HydrophobicContact CB-CB 4.22Å; F86-H90 VanDerWaalsContact CB-O 3.28Å; F86-H90 WeakPolarHBondContact CB-O 3.5Å; F86-H90 HydrophobicContact CD1-CB 4.33Å; F86-H90 WeakPolarHBondContact CG-O 3.42Å; C87-H90 CarbonylContact O-C 3.58Å; C87-H90 PolarHBondContact O-N 3.43Å; C87-H90 PolarHBondContact SG-ND1 3.39Å; C87-H90 VanDerWaalsContact SG-ND1 3.35Å; H90-H92 VanDerWaalsContact C-N 3.35Å; H90-H92 PolarHBondContact O-N 2.91Å; H90-D95 PolarHBondContact CD2-O 3.03Å; H90-H96 HydrophobicContact CB-CB 4.19Å; H90-H96 PolarHBondContact O-ND1 3.5Å
91R93.6Very high90.4Very high126 Ų12674.4 Ų74.448%0.47536%0.361SS..  trans-68.9-31.2-175.575.2-177.7-170.8-146.3-1.9113.3V77 C87V77-R91 HydrophobicContact CG1-CB 3.63Å; C87-R91 PolarHBondContact O-N 3.39Å
92H91.9Very high89.5Confident91 Ų9179 Ų7942%0.42138%0.382SS..SBendtrans-84.1155.3179.4-48.2101000110.4H90 D94 D95 H96H90-H92 VanDerWaalsContact C-N 3.35Å; H90-H92 PolarHBondContact O-N 2.91Å; H92-D94 VanDerWaalsContact C-N 3.33Å; H92-D94 PolarHBondContact O-N 3.22Å; H92-D95 WeakPolarHBondContact CB-OD2 3.44Å; H92-D95 IonicContact CG-OD2 3.91Å; H92-D95 IonicContact ND1-OD2 3.74Å; H92-D95 PolarHBondContact ND1-OD2 3.3Å; H92-D95 PolarHBondContact O-N 3.24Å; H92-H96 PolarHBondContact O-CE1 3Å; H92-H96 PolarHBondContact O-N 2.89Å; H92-H96 PolarHBondContact O-ND1 2.87Å
93Q90.3Very high88.3Confident62 Ų6283.9 Ų83.929%0.2941%0.412SS..THydrogen-bonded Turntrans-61.8-41-173.4-60.9171.5-6.700112.3D95 K97 C98 L101Q93-D95 VanDerWaalsContact C-N 3.35Å; Q93-K97 PolarHBondContact O-N 3.25Å; Q93-K97 VanDerWaalsContact O-N 3.15Å; Q93-C98 HydrophobicContact CB-CB 3.96Å; Q93-C98 HydrophobicContact CG-CB 4.44Å; Q93-C98 PolarHBondContact O-N 3.23Å; Q93-L101 HydrophobicContact CB-CD1 3.5Å; Q93-L101 VanDerWaalsContact CB-CD1 3.5Å; Q93-L101 HydrophobicContact CB-CD2 3.93Å; Q93-L101 HydrophobicContact CB-CG 3.65Å; Q93-L101 WeakPolarHBondContact O-CD1 3.31Å
94D89.4Confident86.7Confident127 Ų12785.4 Ų85.468%0.67942%0.419SS*.THydrogen-bonded Turntrans-64.9-39.3178.6-62.4-71.4000111.9H92 H96 K97H92-D94 VanDerWaalsContact C-N 3.33Å; H92-D94 PolarHBondContact O-N 3.22Å; D94-H96 PolarHBondContact O-N 3.07Å; D94-K97 PolarHBondContact O-N 3.25Å
95D89.4Confident84.9Confident70 Ų7090.8 Ų90.837%0.37444%0.442SS..THydrogen-bonded Turntrans-67.1-37-175.7-61.7-39.4000111.7F66 H90 H92 Q93F66-D95 WeakPolarHBondContact CZ-O 3.49Å; H90-D95 PolarHBondContact CD2-O 3.03Å; H92-D95 WeakPolarHBondContact CB-OD2 3.44Å; H92-D95 IonicContact CG-OD2 3.91Å; H92-D95 IonicContact ND1-OD2 3.74Å; H92-D95 PolarHBondContact ND1-OD2 3.3Å; H92-D95 PolarHBondContact O-N 3.24Å; Q93-D95 VanDerWaalsContact C-N 3.35Å
96H90.3Very high83Confident10 Ų1092.7 Ų92.75%0.04646%0.459CS..THydrogen-bonded Turntrans-9910.9176.970.2-99.3000114.7F66 C79 C82 F86 H90 H92 D94 C98F66-H96 HydrophobicContact CB-CB 4.16Å; F66-H96 VanDerWaalsContact CD2-C 3.5Å; F66-H96 HydrophobicContact CD2-CB 3.76Å; F66-H96 VanDerWaalsContact CD2-O 3.27Å; F66-H96 WeakPolarHBondContact CD2-O 3.21Å; F66-H96 VanDerWaalsContact CE2-C 3.41Å; F66-H96 HydrophobicContact CE2-CB 4.45Å; F66-H96 WeakPolarHBondContact CE2-O 3.48Å; F66-H96 HydrophobicContact CG-CB 4.15Å; C79-H96 PolarHBondContact SG-CE1 2.75Å; C82-H96 PolarHBondContact SG-NE2 2.91Å; F86-H96 HydrophobicContact CD1-CB 3.52Å; F86-H96 AromaticContact CD1-CG 3.78Å; F86-H96 AromaticContact CD2-CE1 3.95Å; F86-H96 AromaticContact CD2-ND1 3.86Å; F86-H96 HydrophobicContact CE1-CB 3.36Å; F86-H96 AromaticContact CE1-CD2 3.62Å; F86-H96 AromaticContact CE1-CG 3.46Å; F86-H96 VanDerWaalsContact CE1-CG 3.46Å; F86-H96 AromaticContact CE2-CD2 3.67Å; F86-H96 AromaticContact CE2-CE1 3.67Å; F86-H96 AromaticContact CE2-CG 3.85Å; F86-H96 AromaticContact CE2-ND1 3.85Å; F86-H96 AromaticContact CE2-NE2 3.57Å; F86-H96 HydrophobicContact CG-CB 4.23Å; F86-H96 HydrophobicContact CZ-CB 3.95Å; F86-H96 AromaticContact CZ-CD2 3.21Å; F86-H96 WeakPolarHBondContact CZ-CD2 3.4Å; F86-H96 AromaticContact CZ-CG 3.49Å; F86-H96 VanDerWaalsContact CZ-CG 3.49Å; F86-H96 AromaticContact CZ-ND1 3.98Å; F86-H96 AromaticContact CZ-NE2 3.61Å; H90-H96 HydrophobicContact CB-CB 4.19Å; H90-H96 PolarHBondContact O-ND1 3.5Å; H92-H96 PolarHBondContact O-CE1 3Å; H92-H96 PolarHBondContact O-N 2.89Å; H92-H96 PolarHBondContact O-ND1 2.87Å; D94-H96 PolarHBondContact O-N 3.07Å; H96-C98 WeakPolarHBondContact NE2-CB 3.32Å; H96-C98 PolarHBondContact NE2-SG 2.85Å; H96-C98 VanDerWaalsContact NE2-SG 3.39Å; H96-C98 PolarHBondContact O-N 3.14Å
97K88.6Confident81.2Confident165 Ų165103.2 Ų103.272%0.71750%0.499SS*.THydrogen-bonded Turntrans47.656.8-177.3-57.9175.9-176.5171.40111.7F66 Q93 D94 E99F66-K97 HydrophobicContact CE2-CB 4.25Å; F66-K97 HydrophobicContact CE2-CD 4.15Å; F66-K97 HydrophobicContact CE2-CG 4.05Å; F66-K97 HydrophobicContact CZ-CD 4.35Å; F66-K97 HydrophobicContact CZ-CG 4.42Å; Q93-K97 PolarHBondContact O-N 3.25Å; Q93-K97 VanDerWaalsContact O-N 3.15Å; D94-K97 PolarHBondContact O-N 3.25Å; K97-E99 PolarHBondContact O-N 3.2Å
98C89.3Confident79.5Confident9 Ų9110.1 Ų110.16%0.06153%0.532CS..  trans-50128-173.8-164.90000112.7C82 Q93 H96 K100 L101C82-C98 VanDerWaalsContact SG-SG 3.65Å; Q93-C98 HydrophobicContact CB-CB 3.96Å; Q93-C98 HydrophobicContact CG-CB 4.44Å; Q93-C98 PolarHBondContact O-N 3.23Å; H96-C98 WeakPolarHBondContact NE2-CB 3.32Å; H96-C98 PolarHBondContact NE2-SG 2.85Å; H96-C98 VanDerWaalsContact NE2-SG 3.39Å; H96-C98 PolarHBondContact O-N 3.14Å; C98-K100 PolarHBondContact O-N 3.08Å; C98-K100 VanDerWaalsContact O-N 3.17Å; C98-L101 HydrophobicContact CB-CB 4.19Å; C98-L101 HydrophobicContact CB-CD1 3.68Å; C98-L101 HydrophobicContact CB-CG 3.8Å; C98-L101 WeakPolarHBondContact O-CB 3.37Å; C98-L101 PolarHBondContact O-N 3.26Å
99E86.3Confident77.8Confident146 Ų146108.7 Ų108.768%0.68253%0.534SS*.THydrogen-bonded Turntrans-59.6-28.4178.2-68164.4-161.400113.1K84 K97K84-E99 IonicContact NZ-OE1 2.98Å; K84-E99 PolarHBondContact NZ-OE1 2.78Å; K84-E99 IonicContact NZ-OE2 2.65Å; K84-E99 PolarHBondContact NZ-OE2 3.46Å; K97-E99 PolarHBondContact O-N 3.2Å
100K82.1Confident76Confident115 Ų115108.8 Ų108.850%0.554%0.535SS..THydrogen-bonded Turntrans-101.414.2179.6-60.3-164-154.6160.50113.1Q81 C98 E102Q81-K100 HydrophobicContact CB-CB 3.97Å; Q81-K100 WeakPolarHBondContact O-CD 3.47Å; Q81-K100 WeakPolarHBondContact O-CE 3.43Å; Q81-K100 PolarHBondContact O-NZ 2.87Å; C98-K100 PolarHBondContact O-N 3.08Å; C98-K100 VanDerWaalsContact O-N 3.17Å; K100-E102 PolarHBondContact O-N 3.2Å; K100-E102 VanDerWaalsContact O-N 3.12Å
101L77.3Confident74.5Confident45 Ų45110.1 Ų110.124%0.23655%0.546CS..  trans-66.4111.8167.2-100.8159.2000108.7Q93 C98 V103Q93-L101 HydrophobicContact CB-CD1 3.5Å; Q93-L101 VanDerWaalsContact CB-CD1 3.5Å; Q93-L101 HydrophobicContact CB-CD2 3.93Å; Q93-L101 HydrophobicContact CB-CG 3.65Å; Q93-L101 WeakPolarHBondContact O-CD1 3.31Å; C98-L101 HydrophobicContact CB-CB 4.19Å; C98-L101 HydrophobicContact CB-CD1 3.68Å; C98-L101 HydrophobicContact CB-CG 3.8Å; C98-L101 WeakPolarHBondContact O-CB 3.37Å; C98-L101 PolarHBondContact O-N 3.26Å; L101-V103 PolarHBondContact O-N 3.27Å
102E71.1Confident73.3Confident180 Ų180111.7 Ų111.784%0.84156%0.556SS**  trans-62.596.1156.1-72.4-172.2157.500107.1K100 Q104K100-E102 PolarHBondContact O-N 3.2Å; K100-E102 VanDerWaalsContact O-N 3.12Å; E102-Q104 VanDerWaalsContact C-N 3.35Å; E102-Q104 PolarHBondContact O-N 3.18Å
103V64.6Low72.2Confident117 Ų117114.3 Ų114.371%0.70957%0.569SS**  trans-57.7104.3171.6-179.80000106L101 K105L101-V103 PolarHBondContact O-N 3.27Å; V103-K105 PolarHBondContact O-N 2.93Å
104Q59.2Low71.1Confident180 Ų180116.3 Ų116.384%0.84158%0.581SS**  trans-51.5118.4169.4-67.9-170.212.200106.3E102 P106E102-Q104 VanDerWaalsContact C-N 3.35Å; E102-Q104 PolarHBondContact O-N 3.18Å; Q104-P106 VanDerWaalsContact O-N 3.09Å
105K55.7Low70.4Confident194 Ų194113.8 Ų113.884%0.84357%0.57SS**  trans-43.3124.7-178.9-78179.3178.5175.50108.1V103 R107V103-K105 PolarHBondContact O-N 2.93Å; K105-R107 PolarHBondContact O-N 3.09Å
106P53.3Low69.6Low92 Ų92115.7 Ų115.760%0.59758%0.576SS**  trans-60.4104.8-176.922.1-31.5000108.1Q104 M108 A109Q104-P106 VanDerWaalsContact O-N 3.09Å; P106-M108 PolarHBondContact O-N 3.28Å; P106-A109 PolarHBondContact O-N 3.25Å
107R58.1Low68.9Low228 Ų228122 Ų12286%0.8660%0.604SS**THydrogen-bonded Turntrans-56-12.1-179.7-175.9177.5156.1140.6-2.2112.8K105 T111K105-R107 PolarHBondContact O-N 3.09Å; R107-T111 PolarHBondContact O-OG1 2.88Å
108M58.5Low68Low151 Ų151119 Ų11974%0.74460%0.595SS**THydrogen-bonded Turntrans-87.1-27.7-176.4-76.5-86168.700114.9P106 T111 K112P106-M108 PolarHBondContact O-N 3.28Å; M108-T111 WeakPolarHBondContact O-CB 3.44Å; M108-T111 PolarHBondContact O-N 2.83Å; M108-T111 VanDerWaalsContact O-N 3.14Å; M108-K112 PolarHBondContact O-N 2.88Å
109A57.3Low67.2Low65 Ų65124.3 Ų124.354%0.53762%0.622SS.*Hα-helixtrans-66.7-44.9-175.100000112P106 T111 K112P106-A109 PolarHBondContact O-N 3.25Å; A109-T111 PolarHBondContact O-N 2.83Å; A109-K112 PolarHBondContact O-N 3.37Å
110A56.5Low66.3Low71 Ų71123.7 Ų123.759%0.58762%0.619SS**Hα-helixtrans-65.2-22.3174.600000113.2L114A110-L114 WeakPolarHBondContact O-CB 3.45Å; A110-L114 PolarHBondContact O-N 3.27Å
111T61.5Low65.4Low68 Ų68123 Ų12342%0.41763%0.628SS.*Hα-helixtrans-78-33.7178.8-50.40000111R107 M108 A109 V115R107-T111 PolarHBondContact O-OG1 2.88Å; M108-T111 WeakPolarHBondContact O-CB 3.44Å; M108-T111 PolarHBondContact O-N 2.83Å; M108-T111 VanDerWaalsContact O-N 3.14Å; A109-T111 PolarHBondContact O-N 2.83Å; T111-V115 HydrophobicContact CG2-CG2 4.5Å; T111-V115 WeakPolarHBondContact O-CB 3.19Å; T111-V115 WeakPolarHBondContact O-CG2 3.47Å; T111-V115 PolarHBondContact O-N 3.08Å
112K69Low64.7Low159 Ų159129.4 Ų129.469%0.69165%0.654SS**Hα-helixtrans-70.7-43.7-179.7-163.8177.7179.2-175.30112.3M108 A109 V115 Q116M108-K112 PolarHBondContact O-N 2.88Å; A109-K112 PolarHBondContact O-N 3.37Å; K112-V115 PolarHBondContact O-N 3.48Å; K112-Q116 WeakPolarHBondContact O-CB 3.47Å; K112-Q116 PolarHBondContact O-N 2.88Å
113E68.5Low63.8Low147 Ų147128.6 Ų128.669%0.68766%0.656SS**Hα-helixtrans-64.2-39174.8-79.6-171.4126.800112.5Q116 K117E113-Q116 PolarHBondContact O-N 2.82Å; E113-K117 PolarHBondContact O-N 2.91Å
114L67.4Low63.4Low104 Ų104126.1 Ų126.155%0.54565%0.654SS.*Hα-helixtrans-66.3-41.9177.2-174.765.4000111.5A110 Q116 K117 I118A110-L114 WeakPolarHBondContact O-CB 3.45Å; A110-L114 PolarHBondContact O-N 3.27Å; L114-Q116 VanDerWaalsContact C-N 3.35Å; L114-K117 PolarHBondContact O-N 2.92Å; L114-I118 HydrophobicContact CD1-CD1 4.48Å; L114-I118 HydrophobicContact CG-CD1 4.04Å; L114-I118 WeakPolarHBondContact O-CD1 3.35Å; L114-I118 WeakPolarHBondContact O-CG1 3.46Å; L114-I118 PolarHBondContact O-N 2.97Å
115V73.9Confident62.5Low74 Ų74122.5 Ų122.545%0.44865%0.649SS.*Hα-helixtrans-62.9-42.7175.5169.10000110.8T111 K112 I118 L119T111-V115 HydrophobicContact CG2-CG2 4.5Å; T111-V115 WeakPolarHBondContact O-CB 3.19Å; T111-V115 WeakPolarHBondContact O-CG2 3.47Å; T111-V115 PolarHBondContact O-N 3.08Å; K112-V115 PolarHBondContact O-N 3.48Å; V115-I118 PolarHBondContact O-N 3.29Å; V115-L119 HydrophobicContact CG1-CD1 3.8Å; V115-L119 HydrophobicContact CG1-CG 4.36Å; V115-L119 VanDerWaalsContact O-CG 3.23Å; V115-L119 WeakPolarHBondContact O-CG 3.22Å; V115-L119 PolarHBondContact O-N 3.27Å
116Q74.1Confident62.4Low109 Ų109124 Ų12451%0.50966%0.655SS.*Hα-helixtrans-61.7-46.8178.3-165165.5-14.700111.5K112 E113 L114 I118 L119 E120K112-Q116 WeakPolarHBondContact O-CB 3.47Å; K112-Q116 PolarHBondContact O-N 2.88Å; E113-Q116 PolarHBondContact O-N 2.82Å; L114-Q116 VanDerWaalsContact C-N 3.35Å; Q116-I118 VanDerWaalsContact C-N 3.3Å; Q116-I118 PolarHBondContact O-N 2.85Å; Q116-L119 PolarHBondContact O-N 3.01Å; Q116-L119 VanDerWaalsContact O-N 3.16Å; Q116-E120 VanDerWaalsContact O-CG 3.31Å; Q116-E120 WeakPolarHBondContact O-CG 3.44Å; Q116-E120 PolarHBondContact O-N 3.22Å
117K74.1Confident62.1Low143 Ų143124.3 Ų124.362%0.62266%0.66SS**Hα-helixtrans-57.8-37.7173.5-98.4176.7-176.6168.40113.8E113 L114 S121E113-K117 PolarHBondContact O-N 2.91Å; L114-K117 PolarHBondContact O-N 2.92Å; K117-S121 WeakPolarHBondContact O-CB 3.37Å; K117-S121 PolarHBondContact O-N 3.46Å; K117-S121 VanDerWaalsContact O-N 3.12Å; K117-S121 PolarHBondContact O-OG 2.81Å
118I71.3Confident61.3Low103 Ų103123.2 Ų123.253%0.52866%0.661SS.*Hα-helixtrans-70.3-37.8179.7-69.2163.5000111.2L114 V115 Q116 S121L114-I118 HydrophobicContact CD1-CD1 4.48Å; L114-I118 HydrophobicContact CG-CD1 4.04Å; L114-I118 WeakPolarHBondContact O-CD1 3.35Å; L114-I118 WeakPolarHBondContact O-CG1 3.46Å; L114-I118 PolarHBondContact O-N 2.97Å; V115-I118 PolarHBondContact O-N 3.29Å; Q116-I118 VanDerWaalsContact C-N 3.3Å; Q116-I118 PolarHBondContact O-N 2.85Å; I118-S121 PolarHBondContact O-N 3.35Å
119L70.8Confident61.1Low120 Ų120119.9 Ų119.963%0.62867%0.666SS**Hα-helixtrans-68.5-40.8177.7-64.9165.3000111V115 Q116 S121 K122V115-L119 HydrophobicContact CG1-CD1 3.8Å; V115-L119 HydrophobicContact CG1-CG 4.36Å; V115-L119 VanDerWaalsContact O-CG 3.23Å; V115-L119 WeakPolarHBondContact O-CG 3.22Å; V115-L119 PolarHBondContact O-N 3.27Å; Q116-L119 PolarHBondContact O-N 3.01Å; Q116-L119 VanDerWaalsContact O-N 3.16Å; L119-S121 VanDerWaalsContact C-N 3.25Å; L119-S121 PolarHBondContact O-N 3.36Å; L119-K122 PolarHBondContact O-N 2.77Å
120E68.6Low60.5Low132 Ų132127.8 Ų127.862%0.61768%0.682SS**Hα-helixtrans-68-24.6176.6-68.1167.5136.700112.6Q116 K122Q116-E120 VanDerWaalsContact O-CG 3.31Å; Q116-E120 WeakPolarHBondContact O-CG 3.44Å; Q116-E120 PolarHBondContact O-N 3.22Å; E120-K122 VanDerWaalsContact C-N 3.3Å; E120-K122 PolarHBondContact O-N 2.87Å
121S62.8Low60.3Low100 Ų100136.8 Ų136.870%0.69970%0.7SS**THydrogen-bonded Turntrans-820.2177.6-55.40000114.2K117 I118 L119K117-S121 WeakPolarHBondContact O-CB 3.37Å; K117-S121 PolarHBondContact O-N 3.46Å; K117-S121 VanDerWaalsContact O-N 3.12Å; K117-S121 PolarHBondContact O-OG 2.81Å; I118-S121 PolarHBondContact O-N 3.35Å; L119-S121 VanDerWaalsContact C-N 3.25Å; L119-S121 PolarHBondContact O-N 3.36Å
122K62.5Low59.5Low180 Ų180135.2 Ų135.278%0.78370%0.697SS**THydrogen-bonded Turntrans-103.89.7-170.9-149.4-177.1173-177.60114.8L119 E120L119-K122 PolarHBondContact O-N 2.77Å; E120-K122 VanDerWaalsContact C-N 3.3Å; E120-K122 PolarHBondContact O-N 2.87Å
123D53.2Low59Low163 Ų163133 Ų13387%0.87271%0.709SS**SBendtrans-100.7105.9171.5-138.5-84.3000109.8
124G54.4Low58.3Low66 Ų66133.3 Ų133.368%0.6871%0.708SS**SBendtrans105.770.9171.800000116.1
125S40.8Very low57.9Low104 Ų104134.1 Ų134.173%0.72771%0.713SS**  trans178.6110.9133.338.30000112S127S125-S127 PolarHBondContact O-N 2.94Å; S125-S127 VanDerWaalsContact O-N 3.15Å
126K54.7Low57.5Low224 Ų224134.7 Ų134.797%0.97473%0.726SS**  trans-61.6108.7150.4-71.1-179.5179.6175.20106.6
127S46.5Very low57.2Low100 Ų100132.7 Ų132.770%0.69973%0.727SS**  trans-130.7134.5167.561.90000111.8S125S125-S127 PolarHBondContact O-N 2.94Å; S125-S127 VanDerWaalsContact O-N 3.15Å
128K41.8Very low57.1Low205 Ų205129.7 Ų129.789%0.89172%0.721SS**  trans-50.1153.1173.9-77.9170.6171170.90111.3
129G54.3Low57.1Low81 Ų81127.7 Ų127.784%0.83572%0.72SS**  trans-43.3138.2-170.200000115.5
130R43.6Very low57.2Low231 Ų231124.9 Ų124.987%0.87271%0.714SS**  trans-117.187.5159.6-156.5166.3-179160.60.3106.9G132R130-G132 PolarHBondContact O-N 3.5Å
131R52.4Low57.5Low259 Ų259125.7 Ų125.798%0.97772%0.715SS**  trans-5890.8160-81.7-179.7165.7-177.6-5.5106.7
132G44.8Very low58.4Low35 Ų35124.2 Ų124.236%0.36170%0.702SS.*  trans-101.1109.216700000106.7R130 K134R130-G132 PolarHBondContact O-N 3.5Å; G132-K134 WeakPolarHBondContact O-CG 3.26Å; G132-K134 PolarHBondContact O-N 3.02Å
133A59.4Low59.1Low112 Ų112118.3 Ų118.393%0.92669%0.687SS**  trans-54.297.5156.700000106.8
134K52.6Low60.5Low154 Ų154112.9 Ų112.967%0.6766%0.658SS**  trans-127.297-169.6-77.9178.1178.8-176.70108.2G132G132-K134 WeakPolarHBondContact O-CG 3.26Å; G132-K134 PolarHBondContact O-N 3.02Å
135N60.1Low61.9Low121 Ų121116.4 Ų116.465%0.64766%0.658SS**  trans38.387.7169.3-59.8-6.8000113.8A137 T138 A139N135-A137 PolarHBondContact O-N 2.74Å; N135-T138 WeakPolarHBondContact O-CA 3.45Å; N135-T138 WeakPolarHBondContact O-CB 3.4Å; N135-T138 PolarHBondContact O-N 3.19Å; N135-A139 PolarHBondContact O-N 3.09Å
136A65.3Low64.1Low87 Ų87118 Ų11872%0.71965%0.652SS**Hα-helixtrans-47.2-36.1174.800000112.5T138 A139 A140A136-T138 PolarHBondContact O-N 3.05Å; A136-A139 PolarHBondContact O-N 3.24Å; A136-A140 WeakPolarHBondContact O-CB 3.47Å; A136-A140 PolarHBondContact O-N 3.13Å
137A68.3Low65.7Low66 Ų66108.2 Ų108.255%0.54561%0.61SS.*Hα-helixtrans-60.8-37.3174.300000114N135 K141N135-A137 PolarHBondContact O-N 2.74Å; A137-K141 WeakPolarHBondContact O-CG 3.42Å; A137-K141 PolarHBondContact O-N 2.87Å
138T71.1Confident67.7Low80 Ų80108 Ų10849%0.49160%0.597SS.*Hα-helixtrans-73.9-40.8176.2-52.70000110.8N135 A136 K141 V142N135-T138 WeakPolarHBondContact O-CA 3.45Å; N135-T138 WeakPolarHBondContact O-CB 3.4Å; N135-T138 PolarHBondContact O-N 3.19Å; A136-T138 PolarHBondContact O-N 3.05Å; T138-K141 PolarHBondContact O-N 2.96Å; T138-V142 WeakPolarHBondContact O-CG2 3.46Å; T138-V142 PolarHBondContact O-N 3.4Å; T138-V142 VanDerWaalsContact O-N 3.07Å
139A71.2Confident69.8Low61 Ų61104.7 Ų104.750%0.50459%0.588SS.*Hα-helixtrans-62.4-43.6175.500000111.9N135 A136 K141 V142 A143N135-A139 PolarHBondContact O-N 3.09Å; A136-A139 PolarHBondContact O-N 3.24Å; A139-K141 PolarHBondContact O-N 3.27Å; A139-V142 PolarHBondContact O-N 2.85Å; A139-A143 WeakPolarHBondContact O-CB 3.17Å; A139-A143 PolarHBondContact O-N 3.03Å
140A72.8Confident71.4Confident61 Ų61107.1 Ų107.150%0.50458%0.578SS.*Hα-helixtrans-62.1-42.2176.600000112.4A136 V142 A143 L144A136-A140 WeakPolarHBondContact O-CB 3.47Å; A136-A140 PolarHBondContact O-N 3.13Å; A140-V142 PolarHBondContact O-N 3.01Å; A140-A143 PolarHBondContact O-N 3.23Å; A140-L144 WeakPolarHBondContact O-CB 3.46Å; A140-L144 PolarHBondContact O-N 2.75Å
141K75.9Confident73.8Confident149 Ų14996.9 Ų96.965%0.64854%0.542SS*.Hα-helixtrans-62.5-42.2174.8-77176.3-178.3178.50112.2A137 T138 A139 L144 M145A137-K141 WeakPolarHBondContact O-CG 3.42Å; A137-K141 PolarHBondContact O-N 2.87Å; T138-K141 PolarHBondContact O-N 2.96Å; A139-K141 PolarHBondContact O-N 3.27Å; K141-L144 PolarHBondContact O-N 3.3Å; K141-M145 WeakPolarHBondContact O-CG 3.48Å; K141-M145 PolarHBondContact O-N 3.41Å
142V80.5Confident75.7Confident69 Ų6985.7 Ų85.742%0.41851%0.505SS..Hα-helixtrans-67.1-40177.5173.30000111.2T138 A139 A140 M145 K146T138-V142 WeakPolarHBondContact O-CG2 3.46Å; T138-V142 PolarHBondContact O-N 3.4Å; T138-V142 VanDerWaalsContact O-N 3.07Å; A139-V142 PolarHBondContact O-N 2.85Å; A140-V142 PolarHBondContact O-N 3.01Å; V142-M145 PolarHBondContact O-N 3.09Å; V142-K146 HydrophobicContact CG1-CD 4.45Å; V142-K146 WeakPolarHBondContact O-CG 3.24Å; V142-K146 PolarHBondContact O-N 2.88Å
143A77.3Confident77.9Confident57 Ų5784.8 Ų84.847%0.47150%0.496SS..Hα-helixtrans-60.3-48.1174.800000111.2A139 A140 M145 K146 L147A139-A143 WeakPolarHBondContact O-CB 3.17Å; A139-A143 PolarHBondContact O-N 3.03Å; A140-A143 PolarHBondContact O-N 3.23Å; A143-M145 VanDerWaalsContact C-N 3.34Å; A143-M145 PolarHBondContact O-N 3.1Å; A143-K146 PolarHBondContact O-N 3.4Å; A143-L147 VanDerWaalsContact O-CB 3.31Å; A143-L147 WeakPolarHBondContact O-CB 3.14Å; A143-L147 PolarHBondContact O-N 2.85Å
144L82.1Confident79.4Confident48 Ų4882.6 Ų82.625%0.25147%0.468SS..Hα-helixtrans-60-41.9176-173.274.4000112A140 K141 L147 K148 G244A140-L144 WeakPolarHBondContact O-CB 3.46Å; A140-L144 PolarHBondContact O-N 2.75Å; K141-L144 PolarHBondContact O-N 3.3Å; L144-L147 PolarHBondContact O-N 3.18Å; L144-K148 HydrophobicContact CG-CD 4.34Å; L144-K148 WeakPolarHBondContact O-CB 3.25Å; L144-K148 VanDerWaalsContact O-CG 3.25Å; L144-K148 WeakPolarHBondContact O-CG 3.35Å; L144-K148 PolarHBondContact O-N 3.2Å; L144-G244 VanDerWaalsContact CD1-CA 3.44Å
145M84.8Confident81.1Confident141 Ų14184.3 Ų84.370%0.69548%0.476SS*.Hα-helixtrans-63.5-44.4177.4-76.4-177.772.700112.5K141 V142 A143 L147 K148 L149K141-M145 WeakPolarHBondContact O-CG 3.48Å; K141-M145 PolarHBondContact O-N 3.41Å; V142-M145 PolarHBondContact O-N 3.09Å; A143-M145 VanDerWaalsContact C-N 3.34Å; A143-M145 PolarHBondContact O-N 3.1Å; M145-L147 VanDerWaalsContact C-N 3.33Å; M145-K148 PolarHBondContact O-N 3.38Å; M145-L149 WeakPolarHBondContact O-CB 3.22Å; M145-L149 PolarHBondContact O-N 3.49Å
146K86.2Confident82.5Confident138 Ų13881.7 Ų81.760%0.648%0.478SS*.Hα-helixtrans-62.6-42.6176-74.3180178.8-178.10111.4V142 A143 L149 H150V142-K146 HydrophobicContact CG1-CD 4.45Å; V142-K146 WeakPolarHBondContact O-CG 3.24Å; V142-K146 PolarHBondContact O-N 2.88Å; A143-K146 PolarHBondContact O-N 3.4Å; K146-L149 WeakPolarHBondContact O-CB 3.48Å; K146-L149 PolarHBondContact O-N 3.01Å; K146-H150 PolarHBondContact O-CD2 2.82Å; K146-H150 VanDerWaalsContact O-CD2 3.3Å; K146-H150 PolarHBondContact O-N 3.4Å
147L88.2Confident83.8Confident18 Ų1878.5 Ų78.59%0.09445%0.448CS..Hα-helixtrans-62.5-47.6178.8-166.6147.4000110.5A143 L144 M145 L149 H150 A151 Y164 Q166 P179A143-L147 VanDerWaalsContact O-CB 3.31Å; A143-L147 WeakPolarHBondContact O-CB 3.14Å; A143-L147 PolarHBondContact O-N 2.85Å; L144-L147 PolarHBondContact O-N 3.18Å; M145-L147 VanDerWaalsContact C-N 3.33Å; L147-L149 VanDerWaalsContact C-N 3.27Å; L147-L149 PolarHBondContact O-N 3.39Å; L147-H150 PolarHBondContact O-N 3.38Å; L147-A151 WeakPolarHBondContact O-CA 3.15Å; L147-A151 WeakPolarHBondContact O-CB 3.32Å; L147-A151 PolarHBondContact O-N 3.02Å; L147-Y164 HydrophobicContact CD2-CD1 4.24Å; L147-Y164 HydrophobicContact CD2-CG 4.25Å; L147-Q166 HydrophobicContact CD1-CB 3.9Å; L147-P179 HydrophobicContact CG-CB 4.02Å
148K88.8Confident84.8Confident94 Ų9478.2 Ų78.241%0.40944%0.441SS..Hα-helixtrans-60-33174.9-72.1-175.4177-169.30113.7L144 M145 Y164L144-K148 HydrophobicContact CG-CD 4.34Å; L144-K148 WeakPolarHBondContact O-CB 3.25Å; L144-K148 VanDerWaalsContact O-CG 3.25Å; L144-K148 WeakPolarHBondContact O-CG 3.35Å; L144-K148 PolarHBondContact O-N 3.2Å; M145-K148 PolarHBondContact O-N 3.38Å; K148-Y164 HydrophobicContact CB-CD1 4.36Å; K148-Y164 HydrophobicContact CB-CE1 4.07Å; K148-Y164 HydrophobicContact CD-CD2 4.37Å; K148-Y164 HydrophobicContact CD-CE1 4.44Å; K148-Y164 HydrophobicContact CD-CE2 4.05Å; K148-Y164 VanDerWaalsContact CE-CE2 3.48Å; K148-Y164 HydrophobicContact CG-CD1 3.69Å; K148-Y164 HydrophobicContact CG-CD2 4.04Å; K148-Y164 HydrophobicContact CG-CE1 3.61Å; K148-Y164 HydrophobicContact CG-CE2 3.97Å; K148-Y164 HydrophobicContact CG-CG 3.91Å
149L86.7Confident85.6Confident136 Ų13682.1 Ų82.171%0.71245%0.454SS*.Hα-helixtrans-69-37.5-179.9-174.767.7000112.2M145 K146 L147M145-L149 WeakPolarHBondContact O-CB 3.22Å; M145-L149 PolarHBondContact O-N 3.49Å; K146-L149 WeakPolarHBondContact O-CB 3.48Å; K146-L149 PolarHBondContact O-N 3.01Å; L147-L149 VanDerWaalsContact C-N 3.27Å; L147-L149 PolarHBondContact O-N 3.39Å
150H88.3Confident86.4Confident133 Ų13385.5 Ų85.562%0.61647%0.469SS*.Hα-helixtrans-102.1-9.8-176-65.3-67000113.8K146 L147 A152 P179K146-H150 PolarHBondContact O-CD2 2.82Å; K146-H150 VanDerWaalsContact O-CD2 3.3Å; K146-H150 PolarHBondContact O-N 3.4Å; L147-H150 PolarHBondContact O-N 3.38Å; H150-A152 PolarHBondContact O-N 2.82Å; H150-P179 HydrophobicContact CB-CG 3.71Å
151A92.3Very high87.3Confident16 Ų1684.6 Ų84.613%0.13245%0.454CS..  trans-63.8126.9-174.400000112.8L147 Y164 P179 F181L147-A151 WeakPolarHBondContact O-CA 3.15Å; L147-A151 WeakPolarHBondContact O-CB 3.32Å; L147-A151 PolarHBondContact O-N 3.02Å; A151-Y164 HydrophobicContact CB-CD1 3.87Å; A151-Y164 HydrophobicContact CB-CE1 4.25Å; A151-P179 VanDerWaalsContact CA-O 3.32Å; A151-P179 WeakPolarHBondContact CA-O 3.49Å; A151-P179 HydrophobicContact CB-CB 4.16Å; A151-F181 HydrophobicContact CB-CB 4.47Å; A151-F181 HydrophobicContact CB-CD1 3.9Å
152A92.3Very high88.1Confident23 Ų2380 Ų8019%0.1943%0.432CS..BIsolated β-bridgetrans-90141.117300000110.8H150 P179 M180 F181H150-A152 PolarHBondContact O-N 2.82Å; A152-P179 PolarHBondContact N-O 3.12Å; A152-M180 CarbonylContact O-C 3.59Å; A152-M180 VanDerWaalsContact O-CA 3.22Å; A152-M180 WeakPolarHBondContact O-CA 3.25Å; A152-F181 PolarHBondContact O-N 3.23Å
153G92.3Very high88.7Confident16 Ų1676.9 Ų76.917%0.16541%0.413CS..  trans173.4-173.5177.600000112.5K155 F181G153-K155 PolarHBondContact O-N 3.46Å; G153-F181 VanDerWaalsContact CA-CE1 3.42Å; G153-F181 VanDerWaalsContact CA-CZ 3.42Å; G153-F181 VanDerWaalsContact N-CE1 3.28Å; G153-F181 WeakPolarHBondContact O-CZ 3.44Å
154D90.7Very high89.5Confident66 Ų6675 Ų7535%0.35340%0.395SS..  trans-72.6112.3-176.2-177.72.7000111.4G156 L157 F181 Y194D154-G156 PolarHBondContact O-N 2.91Å; D154-G156 PolarHBondContact OD1-N 2.86Å; D154-L157 HydrophobicContact CB-CD1 4Å; D154-L157 HydrophobicContact CB-CG 4.02Å; D154-L157 PolarHBondContact O-N 2.95Å; D154-F181 WeakPolarHBondContact O-CE2 3.46Å; D154-F181 WeakPolarHBondContact O-CZ 3.48Å; D154-Y194 WeakPolarHBondContact CA-OH 3.5Å; D154-Y194 PolarHBondContact N-OH 3.24Å
155K88.2Confident90.1Very high190 Ų19072.9 Ų72.983%0.82638%0.383SS*.THydrogen-bonded Turntrans-64.6-20.2-179.6-63.2-178.7-176.5177.70112.7G153 L157 R162G153-K155 PolarHBondContact O-N 3.46Å; K155-L157 VanDerWaalsContact C-N 3.33Å; K155-R162 PolarHBondContact O-NH2 3.33Å
156G89.9Confident90.5Very high67 Ų6768 Ų6869%0.69136%0.359SS*.THydrogen-bonded Turntrans-74.5-17.2176.900000114.4D154D154-G156 PolarHBondContact O-N 2.91Å; D154-G156 PolarHBondContact OD1-N 2.86Å
157L91Very high90.9Very high19 Ų1961.5 Ų61.510%0.09933%0.33CS..SBendtrans-70.6132.7179.8-71.9173.4000111.5D154 K155 R162 F181 W186D154-L157 HydrophobicContact CB-CD1 4Å; D154-L157 HydrophobicContact CB-CG 4.02Å; D154-L157 PolarHBondContact O-N 2.95Å; K155-L157 VanDerWaalsContact C-N 3.33Å; L157-R162 HydrophobicContact CB-CG 4.21Å; L157-R162 PolarHBondContact O-NE 2.87Å; L157-R162 PolarHBondContact O-NH2 2.68Å; L157-F181 HydrophobicContact CD1-CE2 4.45Å; L157-W186 HydrophobicContact CD1-CH2 4.08Å; L157-W186 HydrophobicContact CD1-CZ2 3.9Å; L157-W186 HydrophobicContact CD2-CZ2 4.3Å
158P91.2Very high91.1Very high61 Ų6162.5 Ų62.540%0.39633%0.333SS..  trans-65144.1176.327.5-33.9000111T160 E161 R162P158-T160 PolarHBondContact O-N 3.44Å; P158-T160 VanDerWaalsContact O-N 3.1Å; P158-E161 HydrophobicContact CG-CB 4.09Å; P158-E161 HydrophobicContact CG-CG 3.81Å; P158-E161 PolarHBondContact O-N 3.31Å; P158-R162 WeakPolarHBondContact O-CG 3.24Å; P158-R162 PolarHBondContact O-N 2.87Å
159Q86.6Confident91.2Very high161 Ų16158.3 Ų58.375%0.75232%0.315SS*.THydrogen-bonded Turntrans-57.6-30.5-174.6-67.9-174.527.900113.6E161 R162Q159-E161 VanDerWaalsContact C-N 3.26Å; Q159-E161 PolarHBondContact O-N 3.05Å; Q159-R162 PolarHBondContact O-N 2.83Å
160T89.2Confident91.3Very high133 Ų13352 Ų5282%0.81628%0.282SS*.THydrogen-bonded Turntrans-66.2-26.5178.847.80000113.3P158P158-T160 PolarHBondContact O-N 3.44Å; P158-T160 VanDerWaalsContact O-N 3.1Å
161E90.6Very high91Very high42 Ų4251.5 Ų51.520%0.19628%0.278CS..THydrogen-bonded Turntrans-94.8-12.4-179.4-65.7-174-176.700113P158 Q159 T163 S183 S184 K185P158-E161 HydrophobicContact CG-CB 4.09Å; P158-E161 HydrophobicContact CG-CG 3.81Å; P158-E161 PolarHBondContact O-N 3.31Å; Q159-E161 VanDerWaalsContact C-N 3.26Å; Q159-E161 PolarHBondContact O-N 3.05Å; E161-T163 PolarHBondContact O-N 3.43Å; E161-S183 WeakPolarHBondContact O-CA 3.19Å; E161-S183 PolarHBondContact OE2-OG 3.34Å; E161-S184 PolarHBondContact O-N 3.03Å; E161-S184 PolarHBondContact O-OG 2.97Å; E161-K185 WeakPolarHBondContact OE1-CE 3.44Å; E161-K185 IonicContact OE1-NZ 3.86Å; E161-K185 PolarHBondContact OE1-NZ 3.05Å
162R93.4Very high90.3Very high51 Ų5157.8 Ų57.819%0.19231%0.305CS..EExtended strand (participates in β ladder)trans-72116.2-175.7-65.3-178.8-171.5-172.11.8111.1K155 L157 P158 Q159 Y164 F181 F182K155-R162 PolarHBondContact O-NH2 3.33Å; L157-R162 HydrophobicContact CB-CG 4.21Å; L157-R162 PolarHBondContact O-NE 2.87Å; L157-R162 PolarHBondContact O-NH2 2.68Å; P158-R162 WeakPolarHBondContact O-CG 3.24Å; P158-R162 PolarHBondContact O-N 2.87Å; Q159-R162 PolarHBondContact O-N 2.83Å; R162-Y164 HydrophobicContact CB-CD2 4.37Å; R162-Y164 HydrophobicContact CB-CE2 3.6Å; R162-Y164 WeakPolarHBondContact CD-OH 3.47Å; R162-Y164 WeakPolarHBondContact O-CE2 3.45Å; R162-F181 HydrophobicContact CB-CD2 4.21Å; R162-F181 HydrophobicContact CG-CD2 3.77Å; R162-F181 HydrophobicContact CG-CE2 4.04Å; R162-F182 WeakPolarHBondContact CA-O 3.47Å
163T93.2Very high89.7Confident4 Ų458 Ų583%0.02531%0.307CS..EExtended strand (participates in β ladder)trans-103.6128.8168.3-48.60000108.2E161 F165 F181 F182 L234 N243E161-T163 PolarHBondContact O-N 3.43Å; T163-F165 HydrophobicContact CG2-CD2 4.24Å; T163-F165 HydrophobicContact CG2-CE1 4.39Å; T163-F165 HydrophobicContact CG2-CE2 3.38Å; T163-F165 HydrophobicContact CG2-CZ 3.47Å; T163-F165 VanDerWaalsContact CG2-CZ 3.47Å; T163-F181 CarbonylContact O-C 3.59Å; T163-F181 VanDerWaalsContact O-CA 3.24Å; T163-F181 WeakPolarHBondContact O-CA 2.94Å; T163-F182 PolarHBondContact N-O 3.39Å; T163-F182 PolarHBondContact O-N 2.99Å; T163-L234 HydrophobicContact CG2-CD1 3.78Å; T163-L234 HydrophobicContact CG2-CD2 4.03Å; T163-L234 HydrophobicContact CG2-CG 4.43Å; T163-N243 HydrophobicContact CG2-CB 4.19Å
164Y94Very high89Confident19 Ų1967.4 Ų67.48%0.07534%0.343CS..EExtended strand (participates in β ladder)trans-108.1138.9-172.7-62.9-97.6000110.3L147 K148 A151 R162 F181 N243 G244L147-Y164 HydrophobicContact CD2-CD1 4.24Å; L147-Y164 HydrophobicContact CD2-CG 4.25Å; K148-Y164 HydrophobicContact CB-CD1 4.36Å; K148-Y164 HydrophobicContact CB-CE1 4.07Å; K148-Y164 HydrophobicContact CD-CD2 4.37Å; K148-Y164 HydrophobicContact CD-CE1 4.44Å; K148-Y164 HydrophobicContact CD-CE2 4.05Å; K148-Y164 VanDerWaalsContact CE-CE2 3.48Å; K148-Y164 HydrophobicContact CG-CD1 3.69Å; K148-Y164 HydrophobicContact CG-CD2 4.04Å; K148-Y164 HydrophobicContact CG-CE1 3.61Å; K148-Y164 HydrophobicContact CG-CE2 3.97Å; K148-Y164 HydrophobicContact CG-CG 3.91Å; A151-Y164 HydrophobicContact CB-CD1 3.87Å; A151-Y164 HydrophobicContact CB-CE1 4.25Å; R162-Y164 HydrophobicContact CB-CD2 4.37Å; R162-Y164 HydrophobicContact CB-CE2 3.6Å; R162-Y164 WeakPolarHBondContact CD-OH 3.47Å; R162-Y164 WeakPolarHBondContact O-CE2 3.45Å; Y164-F181 HydrophobicContact CD1-CB 3.49Å; Y164-F181 VanDerWaalsContact CD1-CB 3.49Å; Y164-F181 HydrophobicContact CD1-CD1 4.5Å; Y164-F181 HydrophobicContact CD1-CG 4.28Å; Y164-F181 HydrophobicContact CE1-CB 3.71Å; Y164-F181 HydrophobicContact CE1-CD1 4.12Å; Y164-F181 HydrophobicContact CE1-CG 4.02Å; Y164-F181 HydrophobicContact CG-CB 4.02Å; Y164-N243 WeakPolarHBondContact CB-OD1 3.3Å; Y164-N243 PolarHBondContact N-OD1 3.32Å; Y164-G244 WeakPolarHBondContact O-CA 3.16Å; Y164-G244 PolarHBondContact O-N 3.26Å
165F94.3Very high88.5Confident2 Ų269 Ų691%0.00935%0.348CS..EExtended strand (participates in β ladder)trans-141.4150.2176.4-63.5-75.7000111.6T163 V167 M180 F182 L230 L234 L241 H242 G245 V247T163-F165 HydrophobicContact CG2-CD2 4.24Å; T163-F165 HydrophobicContact CG2-CE1 4.39Å; T163-F165 HydrophobicContact CG2-CE2 3.38Å; T163-F165 HydrophobicContact CG2-CZ 3.47Å; T163-F165 VanDerWaalsContact CG2-CZ 3.47Å; F165-V167 HydrophobicContact CB-CG2 4.43Å; F165-M180 PolarHBondContact N-O 2.99Å; F165-M180 PolarHBondContact O-N 2.74Å; F165-M180 VanDerWaalsContact O-O 3.12Å; F165-F182 AromaticContact CD2-CD2 3.97Å; F165-F182 HydrophobicContact CD2-CD2 3.97Å; F165-F182 HydrophobicContact CD2-CE2 4.23Å; F165-L230 HydrophobicContact CE2-CD1 4.28Å; F165-L230 HydrophobicContact CE2-CD2 4.08Å; F165-L230 HydrophobicContact CZ-CD2 4.42Å; F165-L234 HydrophobicContact CZ-CD2 4.1Å; F165-L241 HydrophobicContact CE1-CB 4.18Å; F165-L241 HydrophobicContact CZ-CB 4.32Å; F165-L241 HydrophobicContact CZ-CD1 4.38Å; F165-H242 WeakPolarHBondContact CE1-O 3.42Å; F165-G245 CarbonylContact C-O 3.42Å; F165-G245 VanDerWaalsContact CA-O 3.32Å; F165-G245 WeakPolarHBondContact CA-O 3.38Å; F165-V247 HydrophobicContact CB-CG1 4.41Å; F165-V247 HydrophobicContact CB-CG2 3.84Å; F165-V247 HydrophobicContact CD1-CG1 3.78Å; F165-V247 HydrophobicContact CE1-CG1 4.15Å; F165-V247 HydrophobicContact CG-CG1 4.05Å; F165-V247 HydrophobicContact CG-CG2 4.27Å
166Q93.1Very high88.3Confident40 Ų4065.1 Ų65.119%0.18734%0.344CS..EExtended strand (participates in β ladder)trans-85.5107.6162.3-173.769.5-600107.4L147 Y168 S177 P179 G245 N246 V247L147-Q166 HydrophobicContact CD1-CB 3.9Å; Q166-Y168 HydrophobicContact CB-CE2 4.38Å; Q166-Y168 HydrophobicContact CG-CD2 4.43Å; Q166-Y168 HydrophobicContact CG-CE2 3.85Å; Q166-S177 PolarHBondContact NE2-OG 2.86Å; Q166-P179 VanDerWaalsContact OE1-CA 3.31Å; Q166-G245 PolarHBondContact N-O 3.46Å; Q166-N246 WeakPolarHBondContact CB-OD1 3.41Å; Q166-N246 WeakPolarHBondContact O-CA 3.5Å; Q166-V247 PolarHBondContact O-N 3.04Å
167V94.3Very high88.3Confident0 Ų063.8 Ų63.80%032%0.324CS..EExtended strand (participates in β ladder)trans-90.7112.2-177.9-173.80000108.5F165 L169 S177 R178 M180 F182 V247 L249F165-V167 HydrophobicContact CB-CG2 4.43Å; V167-L169 HydrophobicContact CG1-CD2 4.13Å; V167-S177 CarbonylContact O-C 3.58Å; V167-S177 WeakPolarHBondContact O-CA 3.39Å; V167-R178 WeakPolarHBondContact CB-O 3.48Å; V167-R178 PolarHBondContact N-O 3.17Å; V167-R178 PolarHBondContact O-N 3.05Å; V167-M180 HydrophobicContact CB-CG 4.44Å; V167-M180 HydrophobicContact CB-SD 4.29Å; V167-M180 HydrophobicContact CG2-CB 3.83Å; V167-M180 HydrophobicContact CG2-CG 3.93Å; V167-M180 HydrophobicContact CG2-SD 3.96Å; V167-F182 HydrophobicContact CG2-CE2 4.1Å; V167-F182 HydrophobicContact CG2-CZ 4.12Å; V167-V247 WeakPolarHBondContact CA-O 3.3Å; V167-V247 HydrophobicContact CB-CG2 4.26Å; V167-V247 HydrophobicContact CG1-CG2 4.32Å; V167-V247 HydrophobicContact CG2-CG2 3.79Å; V167-L249 HydrophobicContact CG1-CB 3.95Å; V167-L249 HydrophobicContact CG1-CD2 4.46Å
168Y92.8Very high88.3Confident40 Ų4066.6 Ų66.616%0.15733%0.333CS..EExtended strand (participates in β ladder)trans-79.1130.4170.4-71-95.6000108.7Q166 C176 N246 V247 L249 Y265 I266Q166-Y168 HydrophobicContact CB-CE2 4.38Å; Q166-Y168 HydrophobicContact CG-CD2 4.43Å; Q166-Y168 HydrophobicContact CG-CE2 3.85Å; Y168-C176 WeakPolarHBondContact CA-O 3.4Å; Y168-N246 HydrophobicContact CD2-CB 4.34Å; Y168-N246 HydrophobicContact CE2-CB 3.9Å; Y168-V247 PolarHBondContact N-O 3.06Å; Y168-L249 WeakPolarHBondContact O-CB 3.37Å; Y168-L249 PolarHBondContact O-N 2.77Å; Y168-Y265 WeakPolarHBondContact CD1-O 3.14Å; Y168-Y265 WeakPolarHBondContact CE1-O 3.2Å; Y168-I266 HydrophobicContact CD2-CG1 4.2Å; Y168-I266 HydrophobicContact CE1-CG1 4.37Å; Y168-I266 HydrophobicContact CE2-CD1 4.33Å; Y168-I266 HydrophobicContact CE2-CG1 3.95Å
169L91.9Very high88.5Confident5 Ų564.8 Ų64.83%0.02632%0.321CS..PPolyproline II helixtrans-95.9163.7-174.5-60.1179.6000110.3V167 A173 E175 C176 A199 L201 L249V167-L169 HydrophobicContact CG1-CD2 4.13Å; L169-A173 HydrophobicContact CB-CB 3.78Å; L169-A173 HydrophobicContact CD1-CB 4.38Å; L169-E175 WeakPolarHBondContact CB-O 3.46Å; L169-E175 HydrophobicContact CD1-CB 4.2Å; L169-E175 WeakPolarHBondContact CD1-O 3.19Å; L169-C176 PolarHBondContact N-O 2.68Å; L169-C176 VanDerWaalsContact N-O 3.09Å; L169-A199 HydrophobicContact CD1-CB 3.91Å; L169-A199 HydrophobicContact CD2-CB 3.63Å; L169-A199 HydrophobicContact CG-CB 4.45Å; L169-L201 HydrophobicContact CD2-CD1 4.18Å; L169-L249 CarbonylContact C-O 3.42Å; L169-L249 HydrophobicContact CD2-CD2 4.27Å
170P88.6Confident88.9Confident3 Ų357.1 Ų57.12%0.01929%0.286CS..PPolyproline II helixtrans-54.2152.2177.4-2836.1000112.7E172 A173 L201 L213 L249 E250 Y251P170-E172 PolarHBondContact O-N 3.43Å; P170-A173 WeakPolarHBondContact O-CB 3.23Å; P170-A173 PolarHBondContact O-N 2.81Å; P170-L201 HydrophobicContact CG-CD1 3.98Å; P170-L201 HydrophobicContact CG-CD2 4.44Å; P170-L213 HydrophobicContact CG-CD1 4.4Å; P170-L249 WeakPolarHBondContact CD-O 3.39Å; P170-L249 WeakPolarHBondContact CG-O 3.37Å; P170-E250 WeakPolarHBondContact CA-OE2 3.1Å; P170-E250 WeakPolarHBondContact CB-OE1 3.5Å; P170-Y251 HydrophobicContact CB-CD2 4.04Å; P170-Y251 HydrophobicContact CB-CE2 4.15Å; P170-Y251 HydrophobicContact CG-CD2 3.88Å; P170-Y251 HydrophobicContact CG-CE2 3.76Å
171K81.6Confident89.2Confident124 Ų12451.3 Ų51.354%0.53925%0.249SC..THydrogen-bonded Turntrans-57.8-25.5179.5-69.8176.6179.2177.10113.4A173 E250 D264 Y265K171-A173 VanDerWaalsContact C-N 3.29Å; K171-A173 PolarHBondContact O-N 3.05Å; K171-E250 PolarHBondContact N-OE2 2.88Å; K171-D264 IonicContact NZ-OD2 3.96Å; K171-D264 PolarHBondContact NZ-OD2 3.01Å; K171-Y265 WeakPolarHBondContact CE-OH 3.49Å; K171-Y265 HydrophobicContact CG-CE1 4.06Å
172E78.1Confident89.4Confident148 Ų14849.4 Ų49.469%0.69224%0.24SC*.THydrogen-bonded Turntrans-80-6.9176.6-50.391.1-137.100114P170P170-E172 PolarHBondContact O-N 3.43Å
173A80Confident89.5Confident27 Ų2747.1 Ų47.122%0.22323%0.232CC..SBendtrans-78.1150.4-178.500000112.1L169 P170 K171 E175 L201L169-A173 HydrophobicContact CB-CB 3.78Å; L169-A173 HydrophobicContact CD1-CB 4.38Å; P170-A173 WeakPolarHBondContact O-CB 3.23Å; P170-A173 PolarHBondContact O-N 2.81Å; K171-A173 VanDerWaalsContact C-N 3.29Å; K171-A173 PolarHBondContact O-N 3.05Å; A173-E175 VanDerWaalsContact C-N 3.26Å; A173-E175 PolarHBondContact O-N 2.8Å; A173-L201 HydrophobicContact CB-CD2 4.33Å
174K76.5Confident89.4Confident214 Ų21447.8 Ų47.893%0.9324%0.237SC*.SBendtrans-67.6-25.2178.7-170.6178179.7-176.80113.3
175E81.3Confident89.3Confident100 Ų10053.6 Ų53.647%0.46726%0.262SS..SBendtrans-117.3132.5-179.9-59.7-173.5131.900109L169 A173 R178L169-E175 WeakPolarHBondContact CB-O 3.46Å; L169-E175 HydrophobicContact CD1-CB 4.2Å; L169-E175 WeakPolarHBondContact CD1-O 3.19Å; A173-E175 VanDerWaalsContact C-N 3.26Å; A173-E175 PolarHBondContact O-N 2.8Å; E175-R178 IonicContact OE2-NH1 2.66Å
176C83.5Confident89.3Confident108 Ų10854.8 Ų54.873%0.7327%0.267SS*.SBendtrans-73.2-30.9-178.9-59.10000113.1Y168 L169Y168-C176 WeakPolarHBondContact CA-O 3.4Å; L169-C176 PolarHBondContact N-O 2.68Å; L169-C176 VanDerWaalsContact N-O 3.09Å
177S89.8Confident89.5Confident39 Ų3955 Ų5527%0.27327%0.273SS..EExtended strand (participates in β ladder)trans-157.3153.2176.763.10000111.5Q166 V167Q166-S177 PolarHBondContact NE2-OG 2.86Å; V167-S177 CarbonylContact O-C 3.58Å; V167-S177 WeakPolarHBondContact O-CA 3.39Å
178R91.7Very high89.4Confident77 Ų7755 Ų5529%0.29127%0.273SS..EExtended strand (participates in β ladder)trans-142.4131.8178.7-173164.8174.4-174.8-9.2110.9V167 E175 M180 L198V167-R178 WeakPolarHBondContact CB-O 3.48Å; V167-R178 PolarHBondContact N-O 3.17Å; V167-R178 PolarHBondContact O-N 3.05Å; E175-R178 IonicContact OE2-NH1 2.66Å; R178-M180 HydrophobicContact CB-CE 4.15Å; R178-M180 HydrophobicContact CG-CE 4.14Å; R178-M180 PolarHBondContact O-N 3Å; R178-L198 PolarHBondContact NH1-O 2.92Å
179P93.9Very high89.5Confident23 Ų2353.6 Ų53.615%0.14927%0.271CS..EExtended strand (participates in β ladder)trans-70.3130.7174.528.5-34.1000109.6L147 H150 A151 A152 Q166L147-P179 HydrophobicContact CG-CB 4.02Å; H150-P179 HydrophobicContact CB-CG 3.71Å; A151-P179 VanDerWaalsContact CA-O 3.32Å; A151-P179 WeakPolarHBondContact CA-O 3.49Å; A151-P179 HydrophobicContact CB-CB 4.16Å; A152-P179 PolarHBondContact N-O 3.12Å; Q166-P179 VanDerWaalsContact OE1-CA 3.31Å
180M95.4Very high89.6Confident0 Ų058.4 Ų58.40%029%0.291CS..EExtended strand (participates in β ladder)trans-137.2159.4178.6-58.9-173178.300111.2A152 F165 V167 R178 F182 A195 L198 A199A152-M180 CarbonylContact O-C 3.59Å; A152-M180 VanDerWaalsContact O-CA 3.22Å; A152-M180 WeakPolarHBondContact O-CA 3.25Å; F165-M180 PolarHBondContact N-O 2.99Å; F165-M180 PolarHBondContact O-N 2.74Å; F165-M180 VanDerWaalsContact O-O 3.12Å; V167-M180 HydrophobicContact CB-CG 4.44Å; V167-M180 HydrophobicContact CB-SD 4.29Å; V167-M180 HydrophobicContact CG2-CB 3.83Å; V167-M180 HydrophobicContact CG2-CG 3.93Å; V167-M180 HydrophobicContact CG2-SD 3.96Å; R178-M180 HydrophobicContact CB-CE 4.15Å; R178-M180 HydrophobicContact CG-CE 4.14Å; R178-M180 PolarHBondContact O-N 3Å; M180-F182 HydrophobicContact CB-CE1 4.39Å; M180-F182 HydrophobicContact CB-CE2 3.84Å; M180-F182 HydrophobicContact CB-CZ 3.59Å; M180-F182 HydrophobicContact CG-CZ 4.43Å; M180-F182 HydrophobicContact SD-CZ 4.02Å; M180-A195 HydrophobicContact SD-CB 3.98Å; M180-L198 HydrophobicContact CE-CB 3.66Å; M180-L198 HydrophobicContact CE-CD1 4.4Å; M180-L198 HydrophobicContact CG-CD1 4.21Å; M180-L198 HydrophobicContact SD-CB 4.05Å; M180-L198 HydrophobicContact SD-CD1 3.79Å; M180-A199 HydrophobicContact CE-CB 4.06Å
181F95.3Very high89.9Confident11 Ų1158.3 Ų58.35%0.04829%0.291CS..EExtended strand (participates in β ladder)trans-133.3146.7171.872-95.5000112.2A151 A152 G153 D154 L157 R162 T163 Y164A151-F181 HydrophobicContact CB-CB 4.47Å; A151-F181 HydrophobicContact CB-CD1 3.9Å; A152-F181 PolarHBondContact O-N 3.23Å; G153-F181 VanDerWaalsContact CA-CE1 3.42Å; G153-F181 VanDerWaalsContact CA-CZ 3.42Å; G153-F181 VanDerWaalsContact N-CE1 3.28Å; G153-F181 WeakPolarHBondContact O-CZ 3.44Å; D154-F181 WeakPolarHBondContact O-CE2 3.46Å; D154-F181 WeakPolarHBondContact O-CZ 3.48Å; L157-F181 HydrophobicContact CD1-CE2 4.45Å; R162-F181 HydrophobicContact CB-CD2 4.21Å; R162-F181 HydrophobicContact CG-CD2 3.77Å; R162-F181 HydrophobicContact CG-CE2 4.04Å; T163-F181 CarbonylContact O-C 3.59Å; T163-F181 VanDerWaalsContact O-CA 3.24Å; T163-F181 WeakPolarHBondContact O-CA 2.94Å; Y164-F181 HydrophobicContact CD1-CB 3.49Å; Y164-F181 VanDerWaalsContact CD1-CB 3.49Å; Y164-F181 HydrophobicContact CD1-CD1 4.5Å; Y164-F181 HydrophobicContact CD1-CG 4.28Å; Y164-F181 HydrophobicContact CE1-CB 3.71Å; Y164-F181 HydrophobicContact CE1-CD1 4.12Å; Y164-F181 HydrophobicContact CE1-CG 4.02Å; Y164-F181 HydrophobicContact CG-CB 4.02Å
182F95.4Very high90.5Very high2 Ų252.4 Ų52.41%0.00927%0.265CS..EExtended strand (participates in β ladder)trans-135.2164.2-174.1-48.4-82.3000110.1R162 T163 F165 V167 M180 W186 V191 Y194 A195 L230R162-F182 WeakPolarHBondContact CA-O 3.47Å; T163-F182 PolarHBondContact N-O 3.39Å; T163-F182 PolarHBondContact O-N 2.99Å; F165-F182 AromaticContact CD2-CD2 3.97Å; F165-F182 HydrophobicContact CD2-CD2 3.97Å; F165-F182 HydrophobicContact CD2-CE2 4.23Å; V167-F182 HydrophobicContact CG2-CE2 4.1Å; V167-F182 HydrophobicContact CG2-CZ 4.12Å; M180-F182 HydrophobicContact CB-CE1 4.39Å; M180-F182 HydrophobicContact CB-CE2 3.84Å; M180-F182 HydrophobicContact CB-CZ 3.59Å; M180-F182 HydrophobicContact CG-CZ 4.43Å; M180-F182 HydrophobicContact SD-CZ 4.02Å; F182-W186 HydrophobicContact CB-CE3 4.02Å; F182-W186 HydrophobicContact CB-CZ3 4.28Å; F182-W186 HydrophobicContact CD1-CE3 4.25Å; F182-W186 HydrophobicContact CD1-CZ3 4.03Å; F182-V191 HydrophobicContact CB-CG2 4.24Å; F182-V191 HydrophobicContact CD1-CB 4.43Å; F182-V191 HydrophobicContact CD1-CG1 3.87Å; F182-V191 HydrophobicContact CD1-CG2 4.4Å; F182-V191 HydrophobicContact CD2-CG1 4.07Å; F182-V191 HydrophobicContact CE1-CG1 3.88Å; F182-V191 HydrophobicContact CE2-CG1 4.08Å; F182-V191 HydrophobicContact CG-CG1 3.96Å; F182-V191 HydrophobicContact CG-CG2 4.29Å; F182-V191 HydrophobicContact CZ-CG1 3.98Å; F182-Y194 AromaticContact CD1-CD1 3.98Å; F182-Y194 HydrophobicContact CD1-CD1 3.98Å; F182-Y194 AromaticContact CE1-CD1 3.97Å; F182-Y194 HydrophobicContact CE1-CD1 3.97Å; F182-A195 HydrophobicContact CE1-CB 4.04Å; F182-A195 HydrophobicContact CZ-CB 3.99Å; F182-L230 HydrophobicContact CB-CD1 3.74Å; F182-L230 HydrophobicContact CG-CD1 4.44Å
183S94.5Very high91.3Very high3 Ų349.3 Ų49.32%0.02125%0.253CS..EExtended strand (participates in β ladder)trans-75.9133.6169.3179.20000109.7E161 K185 W186E161-S183 WeakPolarHBondContact O-CA 3.19Å; E161-S183 PolarHBondContact OE2-OG 3.34Å; S183-K185 PolarHBondContact O-N 3.26Å; S183-K185 VanDerWaalsContact O-N 3.09Å; S183-K185 PolarHBondContact OG-N 3.43Å; S183-W186 VanDerWaalsContact CB-CD1 3.49Å; S183-W186 WeakPolarHBondContact O-CB 3.34Å; S183-W186 PolarHBondContact O-N 3.19Å
184S91.8Very high91.9Very high19 Ų1951 Ų5113%0.13325%0.254CS..THydrogen-bonded Turntrans-54.9-23.7170.445.20000113.3E161 L231E161-S184 PolarHBondContact O-N 3.03Å; E161-S184 PolarHBondContact O-OG 2.97Å; S184-L231 WeakPolarHBondContact O-CB 3.19Å; S184-L231 PolarHBondContact O-N 2.88Å
185K92Very high92.8Very high140 Ų14040.9 Ų40.961%0.60921%0.21SC*.THydrogen-bonded Turntrans-83.4-8179.7-63.2174.8176.1168.70114E161 S183E161-K185 WeakPolarHBondContact OE1-CE 3.44Å; E161-K185 IonicContact OE1-NZ 3.86Å; E161-K185 PolarHBondContact OE1-NZ 3.05Å; S183-K185 PolarHBondContact O-N 3.26Å; S183-K185 VanDerWaalsContact O-N 3.09Å; S183-K185 PolarHBondContact OG-N 3.43Å
186W94.8Very high93.4Very high27 Ų2736.2 Ų36.210%0.10219%0.189CC..SBendtrans-76.9146.8-177.7-69.6-1.8000111.7L157 F182 S183 K190 V191 Y194 S229 L230L157-W186 HydrophobicContact CD1-CH2 4.08Å; L157-W186 HydrophobicContact CD1-CZ2 3.9Å; L157-W186 HydrophobicContact CD2-CZ2 4.3Å; F182-W186 HydrophobicContact CB-CE3 4.02Å; F182-W186 HydrophobicContact CB-CZ3 4.28Å; F182-W186 HydrophobicContact CD1-CE3 4.25Å; F182-W186 HydrophobicContact CD1-CZ3 4.03Å; S183-W186 VanDerWaalsContact CB-CD1 3.49Å; S183-W186 WeakPolarHBondContact O-CB 3.34Å; S183-W186 PolarHBondContact O-N 3.19Å; W186-K190 HydrophobicContact CB-CB 4.34Å; W186-K190 HydrophobicContact CB-CD 4.24Å; W186-K190 HydrophobicContact CB-CG 4.38Å; W186-K190 HydrophobicContact CD2-CD 3.88Å; W186-K190 HydrophobicContact CD2-CG 4.03Å; W186-K190 HydrophobicContact CE3-CD 4.47Å; W186-K190 HydrophobicContact CE3-CG 4.13Å; W186-K190 HydrophobicContact CG-CD 3.74Å; W186-K190 HydrophobicContact CG-CG 4.14Å; W186-V191 HydrophobicContact CB-CG2 4.03Å; W186-V191 HydrophobicContact CE3-CG2 4.38Å; W186-Y194 HydrophobicContact CH2-CD1 4.16Å; W186-Y194 HydrophobicContact CH2-CD2 4.33Å; W186-Y194 HydrophobicContact CH2-CE1 4.32Å; W186-Y194 HydrophobicContact CH2-CG 4.16Å; W186-Y194 AromaticContact CZ3-CD1 3.74Å; W186-Y194 HydrophobicContact CZ3-CD1 3.74Å; W186-Y194 HydrophobicContact CZ3-CD2 4.38Å; W186-Y194 HydrophobicContact CZ3-CE1 4.3Å; W186-Y194 AromaticContact CZ3-CG 3.78Å; W186-Y194 HydrophobicContact CZ3-CG 3.78Å; W186-S229 WeakPolarHBondContact O-CA 3.46Å; W186-L230 PolarHBondContact O-N 2.86Å
187S95.6Very high93.8Very high46 Ų4635.4 Ų35.432%0.32219%0.185SC..BIsolated β-bridgetrans-70.4154.2166.460.80000110.7G189 K190 V191 D228S187-G189 PolarHBondContact O-N 2.87Å; S187-K190 PolarHBondContact O-N 3.17Å; S187-K190 VanDerWaalsContact O-N 3.09Å; S187-K190 PolarHBondContact OG-N 3.29Å; S187-V191 WeakPolarHBondContact O-CG2 3.17Å; S187-V191 PolarHBondContact O-N 3.49Å; S187-D228 CarbonylContact C-O 3.49Å; S187-D228 VanDerWaalsContact CA-O 3.24Å; S187-D228 WeakPolarHBondContact CA-O 3.38Å
188V94.2Very high93.9Very high0 Ų035.2 Ų35.20%018%0.181CC..Hα-helixtrans-55-39.5175.3170.90000110.7K190 V191 V192 L215 L224 Q225 M226 D228 L233V188-K190 PolarHBondContact O-N 3.06Å; V188-V191 WeakPolarHBondContact O-CB 3.47Å; V188-V191 PolarHBondContact O-N 3.48Å; V188-V191 VanDerWaalsContact O-N 3.13Å; V188-V192 HydrophobicContact CG1-CG2 4.26Å; V188-V192 WeakPolarHBondContact O-CG2 3.48Å; V188-V192 PolarHBondContact O-N 3.49Å; V188-L215 HydrophobicContact CG1-CB 4Å; V188-L215 HydrophobicContact CG1-CD2 4.39Å; V188-L224 HydrophobicContact CG1-CB 4.1Å; V188-L224 HydrophobicContact CG2-CB 4.15Å; V188-Q225 VanDerWaalsContact CB-O 3.26Å; V188-Q225 WeakPolarHBondContact CB-O 3.49Å; V188-Q225 WeakPolarHBondContact CG2-O 3.43Å; V188-M226 HydrophobicContact CG1-SD 4.15Å; V188-M226 PolarHBondContact N-O 3.41Å; V188-D228 HydrophobicContact CG2-CB 4.32Å; V188-D228 WeakPolarHBondContact CG2-O 3.26Å; V188-D228 PolarHBondContact N-O 2.86Å; V188-L233 HydrophobicContact CG2-CD1 3.47Å; V188-L233 VanDerWaalsContact CG2-CD1 3.47Å
189G93.8Very high93.8Very high10 Ų1032.4 Ų32.410%0.10317%0.173CC..Hα-helixtrans-57.7-46.6175.900000113.2S187 V191 V192 D193 M226S187-G189 PolarHBondContact O-N 2.87Å; G189-V191 VanDerWaalsContact C-N 3.3Å; G189-V191 PolarHBondContact O-N 3.49Å; G189-V192 PolarHBondContact O-N 3.03Å; G189-D193 PolarHBondContact O-N 3.39Å; G189-M226 PolarHBondContact N-O 2.92Å
190K94.1Very high93.6Very high105 Ų10536.6 Ų36.646%0.45720%0.203SC..Hα-helixtrans-64.8-35.2176.2-176.8169.4-177.9169.80112.3W186 S187 V188 Y194W186-K190 HydrophobicContact CB-CB 4.34Å; W186-K190 HydrophobicContact CB-CD 4.24Å; W186-K190 HydrophobicContact CB-CG 4.38Å; W186-K190 HydrophobicContact CD2-CD 3.88Å; W186-K190 HydrophobicContact CD2-CG 4.03Å; W186-K190 HydrophobicContact CE3-CD 4.47Å; W186-K190 HydrophobicContact CE3-CG 4.13Å; W186-K190 HydrophobicContact CG-CD 3.74Å; W186-K190 HydrophobicContact CG-CG 4.14Å; S187-K190 PolarHBondContact O-N 3.17Å; S187-K190 VanDerWaalsContact O-N 3.09Å; S187-K190 PolarHBondContact OG-N 3.29Å; V188-K190 PolarHBondContact O-N 3.06Å; K190-Y194 VanDerWaalsContact O-CB 3.26Å; K190-Y194 WeakPolarHBondContact O-CB 3.48Å; K190-Y194 PolarHBondContact O-N 2.84Å
191V94.7Very high93.3Very high2 Ų238 Ų381%0.01221%0.211CC..Hα-helixtrans-64.4-45.4174.6173.40000110.7F182 W186 S187 V188 G189 Y194 A195 L215 L230F182-V191 HydrophobicContact CB-CG2 4.24Å; F182-V191 HydrophobicContact CD1-CB 4.43Å; F182-V191 HydrophobicContact CD1-CG1 3.87Å; F182-V191 HydrophobicContact CD1-CG2 4.4Å; F182-V191 HydrophobicContact CD2-CG1 4.07Å; F182-V191 HydrophobicContact CE1-CG1 3.88Å; F182-V191 HydrophobicContact CE2-CG1 4.08Å; F182-V191 HydrophobicContact CG-CG1 3.96Å; F182-V191 HydrophobicContact CG-CG2 4.29Å; F182-V191 HydrophobicContact CZ-CG1 3.98Å; W186-V191 HydrophobicContact CB-CG2 4.03Å; W186-V191 HydrophobicContact CE3-CG2 4.38Å; S187-V191 WeakPolarHBondContact O-CG2 3.17Å; S187-V191 PolarHBondContact O-N 3.49Å; V188-V191 WeakPolarHBondContact O-CB 3.47Å; V188-V191 PolarHBondContact O-N 3.48Å; V188-V191 VanDerWaalsContact O-N 3.13Å; G189-V191 VanDerWaalsContact C-N 3.3Å; G189-V191 PolarHBondContact O-N 3.49Å; V191-Y194 PolarHBondContact O-N 2.87Å; V191-A195 WeakPolarHBondContact O-CB 3.19Å; V191-A195 PolarHBondContact O-N 3.43Å; V191-L215 HydrophobicContact CG1-CD2 4.07Å; V191-L230 HydrophobicContact CG2-CD1 3.47Å; V191-L230 VanDerWaalsContact CG2-CD1 3.47Å; V191-L230 HydrophobicContact CG2-CD2 4.36Å; V191-L230 HydrophobicContact CG2-CG 3.79Å
192V94.7Very high92.9Very high0 Ų045.3 Ų45.30%024%0.243CC..Hα-helixtrans-61-48.5177.1169.20000111V188 G189 Y194 A195 A196 L213 L215 M226 L249V188-V192 HydrophobicContact CG1-CG2 4.26Å; V188-V192 WeakPolarHBondContact O-CG2 3.48Å; V188-V192 PolarHBondContact O-N 3.49Å; G189-V192 PolarHBondContact O-N 3.03Å; V192-Y194 VanDerWaalsContact C-N 3.31Å; V192-Y194 PolarHBondContact O-N 2.65Å; V192-A195 PolarHBondContact O-N 3.37Å; V192-A196 VanDerWaalsContact O-CB 3.25Å; V192-A196 WeakPolarHBondContact O-CB 3.43Å; V192-A196 PolarHBondContact O-N 2.97Å; V192-L213 HydrophobicContact CG1-CB 4.18Å; V192-L213 HydrophobicContact CG1-CD2 3.96Å; V192-L213 HydrophobicContact CG1-CG 3.94Å; V192-L215 HydrophobicContact CG2-CB 3.85Å; V192-M226 HydrophobicContact CB-CE 4.4Å; V192-M226 HydrophobicContact CG2-SD 4.32Å; V192-L249 HydrophobicContact CG1-CD1 4.23Å; V192-L249 HydrophobicContact CG2-CD1 4.21Å
193D93.6Very high92.7Very high83 Ų8347.1 Ų47.144%0.44425%0.252SS..Hα-helixtrans-58.8-44.1178.4-71.3-29.7000112.1G189 S197 N203G189-D193 PolarHBondContact O-N 3.39Å; D193-S197 WeakPolarHBondContact O-CB 3.43Å; D193-S197 PolarHBondContact O-N 3.15Å; D193-S197 PolarHBondContact O-OG 3.28Å; D193-N203 PolarHBondContact OD1-ND2 2.98Å
194Y94.5Very high92.3Very high62 Ų6250.9 Ų50.924%0.24327%0.272CS..Hα-helixtrans-71.7-42.7-178.9-166.1-104.6000111.9D154 F182 W186 K190 V191 V192 A196 S197 L198D154-Y194 WeakPolarHBondContact CA-OH 3.5Å; D154-Y194 PolarHBondContact N-OH 3.24Å; F182-Y194 AromaticContact CD1-CD1 3.98Å; F182-Y194 HydrophobicContact CD1-CD1 3.98Å; F182-Y194 AromaticContact CE1-CD1 3.97Å; F182-Y194 HydrophobicContact CE1-CD1 3.97Å; W186-Y194 HydrophobicContact CH2-CD1 4.16Å; W186-Y194 HydrophobicContact CH2-CD2 4.33Å; W186-Y194 HydrophobicContact CH2-CE1 4.32Å; W186-Y194 HydrophobicContact CH2-CG 4.16Å; W186-Y194 AromaticContact CZ3-CD1 3.74Å; W186-Y194 HydrophobicContact CZ3-CD1 3.74Å; W186-Y194 HydrophobicContact CZ3-CD2 4.38Å; W186-Y194 HydrophobicContact CZ3-CE1 4.3Å; W186-Y194 AromaticContact CZ3-CG 3.78Å; W186-Y194 HydrophobicContact CZ3-CG 3.78Å; K190-Y194 VanDerWaalsContact O-CB 3.26Å; K190-Y194 WeakPolarHBondContact O-CB 3.48Å; K190-Y194 PolarHBondContact O-N 2.84Å; V191-Y194 PolarHBondContact O-N 2.87Å; V192-Y194 VanDerWaalsContact C-N 3.31Å; V192-Y194 PolarHBondContact O-N 2.65Å; Y194-A196 VanDerWaalsContact C-N 3.35Å; Y194-S197 WeakPolarHBondContact O-CB 3.2Å; Y194-S197 PolarHBondContact O-N 3.05Å; Y194-L198 HydrophobicContact CD1-CD1 3.81Å; Y194-L198 HydrophobicContact CD1-CG 4.28Å; Y194-L198 HydrophobicContact CE1-CD1 3.53Å; Y194-L198 HydrophobicContact CE1-CD2 4.46Å; Y194-L198 HydrophobicContact CE1-CG 4.03Å; Y194-L198 WeakPolarHBondContact O-CG 3.2Å; Y194-L198 PolarHBondContact O-N 3.49Å
195A94Very high92Very high1 Ų151.8 Ų51.81%0.00828%0.275CS..Hα-helixtrans-62.6-41.9175.600000111.6M180 F182 V191 V192 S197 L198 A199 L249M180-A195 HydrophobicContact SD-CB 3.98Å; F182-A195 HydrophobicContact CE1-CB 4.04Å; F182-A195 HydrophobicContact CZ-CB 3.99Å; V191-A195 WeakPolarHBondContact O-CB 3.19Å; V191-A195 PolarHBondContact O-N 3.43Å; V192-A195 PolarHBondContact O-N 3.37Å; A195-S197 VanDerWaalsContact C-N 3.33Å; A195-S197 PolarHBondContact O-N 3.34Å; A195-L198 PolarHBondContact O-N 3.45Å; A195-A199 WeakPolarHBondContact O-CB 3.39Å; A195-A199 PolarHBondContact O-N 3.39Å; A195-L249 HydrophobicContact CB-CD2 4Å
196A93.3Very high91.7Very high3 Ų352.7 Ų52.73%0.02529%0.287CS..Hα-helixtrans-59.6-45174.500000111.3V192 Y194 L198 A199 S200 L201 N203 L213V192-A196 VanDerWaalsContact O-CB 3.25Å; V192-A196 WeakPolarHBondContact O-CB 3.43Å; V192-A196 PolarHBondContact O-N 2.97Å; Y194-A196 VanDerWaalsContact C-N 3.35Å; A196-L198 VanDerWaalsContact C-N 3.34Å; A196-L198 PolarHBondContact O-N 3.22Å; A196-A199 CarbonylContact O-C 3.53Å; A196-A199 PolarHBondContact O-N 3.38Å; A196-S200 PolarHBondContact O-N 3.07Å; A196-L201 HydrophobicContact CB-CB 4.2Å; A196-L201 PolarHBondContact O-N 3.1Å; A196-N203 HydrophobicContact CB-CB 4.11Å; A196-L213 HydrophobicContact CB-CD2 3.6Å
197S92.7Very high91.3Very high90 Ų9054.6 Ų54.663%0.62930%0.301SS*.Hα-helixtrans-62.2-39.5176.9-58.20000112.4D193 Y194 A195D193-S197 WeakPolarHBondContact O-CB 3.43Å; D193-S197 PolarHBondContact O-N 3.15Å; D193-S197 PolarHBondContact O-OG 3.28Å; Y194-S197 WeakPolarHBondContact O-CB 3.2Å; Y194-S197 PolarHBondContact O-N 3.05Å; A195-S197 VanDerWaalsContact C-N 3.33Å; A195-S197 PolarHBondContact O-N 3.34Å
198L91.1Very high90.3Very high36 Ų3659 Ų5919%0.18832%0.321CS..Hα-helixtrans-71.3-34.1177.6-73.8177.4000113.4R178 M180 Y194 A195 A196R178-L198 PolarHBondContact NH1-O 2.92Å; M180-L198 HydrophobicContact CE-CB 3.66Å; M180-L198 HydrophobicContact CE-CD1 4.4Å; M180-L198 HydrophobicContact CG-CD1 4.21Å; M180-L198 HydrophobicContact SD-CB 4.05Å; M180-L198 HydrophobicContact SD-CD1 3.79Å; Y194-L198 HydrophobicContact CD1-CD1 3.81Å; Y194-L198 HydrophobicContact CD1-CG 4.28Å; Y194-L198 HydrophobicContact CE1-CD1 3.53Å; Y194-L198 HydrophobicContact CE1-CD2 4.46Å; Y194-L198 HydrophobicContact CE1-CG 4.03Å; Y194-L198 WeakPolarHBondContact O-CG 3.2Å; Y194-L198 PolarHBondContact O-N 3.49Å; A195-L198 PolarHBondContact O-N 3.45Å; A196-L198 VanDerWaalsContact C-N 3.34Å; A196-L198 PolarHBondContact O-N 3.22Å
199A90.1Very high89.6Confident17 Ų1765.7 Ų65.714%0.1436%0.362CS..Hα-helixtrans-90.31.7179.300000113.4L169 M180 A195 A196 L201L169-A199 HydrophobicContact CD1-CB 3.91Å; L169-A199 HydrophobicContact CD2-CB 3.63Å; L169-A199 HydrophobicContact CG-CB 4.45Å; M180-A199 HydrophobicContact CE-CB 4.06Å; A195-A199 WeakPolarHBondContact O-CB 3.39Å; A195-A199 PolarHBondContact O-N 3.39Å; A196-A199 CarbonylContact O-C 3.53Å; A196-A199 PolarHBondContact O-N 3.38Å; A199-L201 HydrophobicContact CB-CD1 3.87Å; A199-L201 HydrophobicContact CB-CG 3.82Å; A199-L201 PolarHBondContact O-N 3.46Å
200S89.4Confident89Confident111 Ų11166.5 Ų66.578%0.77637%0.367SS*.THydrogen-bonded Turntrans55.735.6-174.7-56.70000113.5A196A196-S200 PolarHBondContact O-N 3.07Å
201L89.7Confident88.7Confident31 Ų3166.9 Ų66.916%0.16237%0.369CS..  trans-91.5148176.7-62.2173.8000110.7L169 P170 A173 A196 A199 N203 L249L169-L201 HydrophobicContact CD2-CD1 4.18Å; P170-L201 HydrophobicContact CG-CD1 3.98Å; P170-L201 HydrophobicContact CG-CD2 4.44Å; A173-L201 HydrophobicContact CB-CD2 4.33Å; A196-L201 HydrophobicContact CB-CB 4.2Å; A196-L201 PolarHBondContact O-N 3.1Å; A199-L201 HydrophobicContact CB-CD1 3.87Å; A199-L201 HydrophobicContact CB-CG 3.82Å; A199-L201 PolarHBondContact O-N 3.46Å; L201-N203 PolarHBondContact O-N 3.01Å; L201-L249 HydrophobicContact CD1-CD2 3.75Å
202K87.6Confident88.4Confident164 Ų16469.4 Ų69.471%0.71338%0.38SS*.  trans-87.9104.7177.7-70.7-176.21801790110.4N204 Y251K202-N204 PolarHBondContact O-N 3.39Å; K202-Y251 PolarHBondContact N-OH 3.39Å; K202-Y251 WeakPolarHBondContact O-CE1 3.33Å; K202-Y251 PolarHBondContact O-OH 3.39Å; K202-Y251 VanDerWaalsContact O-OH 3.05Å
203N89.8Confident88.3Confident40 Ų4069.4 Ų69.421%0.21438%0.38CS..  trans-85.2107.1171-171.3-3.7000111.1D193 A196 L201 N205 L213D193-N203 PolarHBondContact OD1-ND2 2.98Å; A196-N203 HydrophobicContact CB-CB 4.11Å; L201-N203 PolarHBondContact O-N 3.01Å; N203-N205 VanDerWaalsContact OD1-CB 3.23Å; N203-N205 WeakPolarHBondContact OD1-CB 3.48Å; N203-N205 PolarHBondContact OD1-N 3.24Å; N203-N205 PolarHBondContact OD1-ND2 2.87Å; N203-N205 PolarHBondContact OD1-OD1 3.25Å; N203-L213 HydrophobicContact CB-CD2 4.19Å
204N87.9Confident88.2Confident82 Ų8267.5 Ų67.544%0.43937%0.366SS..  trans-11032.1176.3-67.1-36.6000112.3K202 N206 V207 A210K202-N204 PolarHBondContact O-N 3.39Å; N204-N206 PolarHBondContact O-N 2.76Å; N204-V207 HydrophobicContact CB-CB 4.48Å; N204-V207 HydrophobicContact CB-CG2 4.27Å; N204-V207 WeakPolarHBondContact O-CB 3.35Å; N204-V207 PolarHBondContact O-N 2.91Å; N204-A210 HydrophobicContact CB-CB 4.05Å
205N85.3Confident88.1Confident37 Ų3764.7 Ų64.720%0.19836%0.355CS..THydrogen-bonded Turntrans-58.8-17.3-176.9-77-0.7000115N203 V207 K212 L213N203-N205 VanDerWaalsContact OD1-CB 3.23Å; N203-N205 WeakPolarHBondContact OD1-CB 3.48Å; N203-N205 PolarHBondContact OD1-N 3.24Å; N203-N205 PolarHBondContact OD1-ND2 2.87Å; N203-N205 PolarHBondContact OD1-OD1 3.25Å; N205-V207 VanDerWaalsContact C-N 3.34Å; N205-K212 WeakPolarHBondContact OD1-CA 3.24Å; N205-L213 PolarHBondContact ND2-O 3.35Å; N205-L213 PolarHBondContact OD1-N 2.75Å
206N84.8Confident88Confident160 Ų16064.6 Ų64.686%0.85636%0.355SS*.THydrogen-bonded Turntrans-79-14.2173.9-169.137.1000113.5N204N204-N206 PolarHBondContact O-N 2.76Å
207V86.2Confident87.9Confident66 Ų6664.9 Ų64.940%0.436%0.356SS..  trans-93.7116.2-178.9-178.10000109.3N204 N205 T209 A210N204-V207 HydrophobicContact CB-CB 4.48Å; N204-V207 HydrophobicContact CB-CG2 4.27Å; N204-V207 WeakPolarHBondContact O-CB 3.35Å; N204-V207 PolarHBondContact O-N 2.91Å; N205-V207 VanDerWaalsContact C-N 3.34Å; V207-T209 PolarHBondContact O-N 2.94Å; V207-A210 HydrophobicContact CB-CB 3.88Å; V207-A210 HydrophobicContact CG1-CB 4.02Å; V207-A210 PolarHBondContact O-N 3.13Å
208L75.1Confident87.5Confident140 Ų14061.6 Ų61.673%0.73333%0.332SS*.THydrogen-bonded Turntrans-60.4-30.4-175.2-66.3172.1000114N254L208-N254 PolarHBondContact O-ND2 3.28Å
209T78.3Confident87.2Confident140 Ų14067.4 Ų67.486%0.85936%0.359SS*.THydrogen-bonded Turntrans-92.9-5.4-177.253.70000113.8V207V207-T209 PolarHBondContact O-N 2.94Å
210A83Confident86.9Confident26 Ų2670 Ų7022%0.21537%0.372CS..SBendtrans-89.5153.3179.500000111N204 V207N204-A210 HydrophobicContact CB-CB 4.05Å; V207-A210 HydrophobicContact CB-CB 3.88Å; V207-A210 HydrophobicContact CG1-CB 4.02Å; V207-A210 PolarHBondContact O-N 3.13Å
211K86.4Confident86.7Confident113 Ų11364.7 Ų64.749%0.49134%0.335SS..PPolyproline II helixtrans-62.2138.1166.7-61.3-165.3175.7-159.20109.7Y251 D253K211-Y251 HydrophobicContact CB-CD1 4.4Å; K211-D253 WeakPolarHBondContact CE-OD1 3.42Å; K211-D253 WeakPolarHBondContact CG-OD1 3.35Å; K211-D253 IonicContact NZ-OD1 3.43Å; K211-D253 IonicContact NZ-OD2 3.56Å
212K89.3Confident86.7Confident55 Ų5568.7 Ų68.724%0.23935%0.353CS..EExtended strand (participates in β ladder)trans-91.4126.2-178.9-71.7-179.2175.2158.30110.3N205 R214 Y251 L252 N254N205-K212 WeakPolarHBondContact OD1-CA 3.24Å; K212-R214 HydrophobicContact CB-CG 4.29Å; K212-R214 PolarHBondContact O-N 3.4Å; K212-Y251 WeakPolarHBondContact O-CA 3.21Å; K212-L252 PolarHBondContact N-O 3.5Å; K212-L252 PolarHBondContact O-N 2.84Å; K212-N254 WeakPolarHBondContact CD-OD1 3.29Å; K212-N254 WeakPolarHBondContact CE-OD1 3.5Å; K212-N254 PolarHBondContact NZ-OD1 3.39Å
213L91.9Very high86.8Confident0 Ų061 Ų610%032%0.321CS..EExtended strand (participates in β ladder)trans-71.6118.9170-168.363.8000108.7P170 V192 A196 N203 N205 L249 Y251P170-L213 HydrophobicContact CG-CD1 4.4Å; V192-L213 HydrophobicContact CG1-CB 4.18Å; V192-L213 HydrophobicContact CG1-CD2 3.96Å; V192-L213 HydrophobicContact CG1-CG 3.94Å; A196-L213 HydrophobicContact CB-CD2 3.6Å; N203-L213 HydrophobicContact CB-CD2 4.19Å; N205-L213 PolarHBondContact ND2-O 3.35Å; N205-L213 PolarHBondContact OD1-N 2.75Å; L213-L249 HydrophobicContact CD1-CD1 4.06Å; L213-L249 HydrophobicContact CD1-CD2 4.48Å; L213-L249 HydrophobicContact CD1-CG 3.82Å; L213-L249 HydrophobicContact CD2-CD1 4.21Å; L213-L249 HydrophobicContact CD2-CD2 4.32Å; L213-L249 HydrophobicContact CD2-CG 4.34Å; L213-L249 HydrophobicContact CG-CD1 3.83Å; L213-L249 HydrophobicContact CG-CG 4.09Å; L213-Y251 HydrophobicContact CB-CD1 4.12Å; L213-Y251 HydrophobicContact CB-CE1 3.99Å; L213-Y251 HydrophobicContact CD1-CD1 4Å; L213-Y251 HydrophobicContact CD1-CD2 4.19Å; L213-Y251 HydrophobicContact CD1-CE1 3.85Å; L213-Y251 HydrophobicContact CD1-CE2 4.05Å; L213-Y251 HydrophobicContact CD1-CG 4.16Å; L213-Y251 HydrophobicContact CG-CE1 4.39Å
214R91.7Very high86.8Confident43 Ų4360 Ų6016%0.16232%0.315CS..EExtended strand (participates in β ladder)trans-129.8150.8-177.1-65.6-171.4-177.5-128.314.5110.9K212 A223 E250 L252K212-R214 HydrophobicContact CB-CG 4.29Å; K212-R214 PolarHBondContact O-N 3.4Å; R214-A223 HydrophobicContact CB-CB 4.29Å; R214-E250 PolarHBondContact N-O 3.45Å; R214-E250 PolarHBondContact O-N 3.41Å; R214-E250 VanDerWaalsContact O-N 3.08Å; R214-L252 HydrophobicContact CB-CD1 4.14Å
215L92.8Very high86.9Confident3 Ų361.4 Ų61.42%0.01632%0.319CS..EExtended strand (participates in β ladder)trans-92.1125.6172.4-163.470000108.8V188 V191 V192 L224 V247 I248 L249V188-L215 HydrophobicContact CG1-CB 4Å; V188-L215 HydrophobicContact CG1-CD2 4.39Å; V191-L215 HydrophobicContact CG1-CD2 4.07Å; V192-L215 HydrophobicContact CG2-CB 3.85Å; L215-L224 HydrophobicContact CB-CD1 4.21Å; L215-L224 HydrophobicContact CD2-CD1 3.78Å; L215-L224 HydrophobicContact CG-CD1 3.93Å; L215-L224 WeakPolarHBondContact O-CB 3.32Å; L215-L224 WeakPolarHBondContact O-CG 3.28Å; L215-L224 PolarHBondContact O-N 3.39Å; L215-V247 HydrophobicContact CD1-CB 3.91Å; L215-V247 HydrophobicContact CD1-CG2 3.84Å; L215-V247 HydrophobicContact CG-CB 4.3Å; L215-I248 CarbonylContact C-O 3.53Å; L215-I248 WeakPolarHBondContact CA-O 3.27Å; L215-L249 HydrophobicContact CD1-CD1 4.28Å
216C91.7Very high87.1Confident0 Ų062.1 Ų62.10%032%0.322CS..EExtended strand (participates in β ladder)trans-115.6146.9-176.1-550000111.2Q222 I248 L259C216-Q222 CarbonylContact C-O 3.6Å; C216-Q222 VanDerWaalsContact CA-O 3.3Å; C216-Q222 WeakPolarHBondContact CA-O 3.47Å; C216-I248 HydrophobicContact CB-CB 4.34Å; C216-I248 PolarHBondContact N-O 3.26Å; C216-I248 PolarHBondContact O-N 3.18Å; C216-I248 VanDerWaalsContact O-N 3.14Å; C216-L259 HydrophobicContact CB-CD1 4.13Å
217H90.3Very high87.4Confident9 Ų961.7 Ų61.74%0.04232%0.32CS..  trans-70.7135.2176-168.6-90.5000110.6E219 T220 G221 Q222 V239H217-E219 VanDerWaalsContact C-N 3.29Å; H217-E219 PolarHBondContact ND1-N 2.71Å; H217-E219 PolarHBondContact O-N 3.49Å; H217-T220 WeakPolarHBondContact CB-OG1 3.23Å; H217-T220 PolarHBondContact ND1-N 3.02Å; H217-G221 WeakPolarHBondContact O-CA 3.42Å; H217-G221 PolarHBondContact O-N 3.15Å; H217-Q222 PolarHBondContact N-O 3.02Å; H217-V239 WeakPolarHBondContact CE1-CG1 3.25Å; H217-V239 WeakPolarHBondContact NE2-CG1 3.48Å
218P85.7Confident87.6Confident21 Ų2161.6 Ų61.614%0.13632%0.317CS..THydrogen-bonded Turntrans-69.7-18.7-173.530.8-41.6000115N246 V262 I266P218-N246 HydrophobicContact CB-CB 3.93Å; P218-N246 WeakPolarHBondContact CD-O 3.49Å; P218-N246 HydrophobicContact CG-CB 4.35Å; P218-N246 WeakPolarHBondContact CG-O 3.46Å; P218-V262 WeakPolarHBondContact O-CG1 3.41Å; P218-I266 HydrophobicContact CB-CD1 3.36Å
219E83.6Confident88.5Confident158 Ų15856.8 Ų56.874%0.73830%0.295SS*.THydrogen-bonded Turntrans-105.3-35.6-177.6-62.9179.3175.300112.6H217H217-E219 VanDerWaalsContact C-N 3.29Å; H217-E219 PolarHBondContact ND1-N 2.71Å; H217-E219 PolarHBondContact O-N 3.49Å
220T84.8Confident89.1Confident70 Ų7050.1 Ų50.143%0.42925%0.254SS..THydrogen-bonded Turntrans-99.6-14.3-175.162.70000112.2H217 Q222 V239H217-T220 WeakPolarHBondContact CB-OG1 3.23Å; H217-T220 PolarHBondContact ND1-N 3.02Å; T220-Q222 PolarHBondContact O-N 2.92Å; T220-Q222 PolarHBondContact OG1-N 3.47Å; T220-V239 HydrophobicContact CG2-CG1 3.91Å
221G84.6Confident89.4Confident0 Ų053.7 Ų53.70%027%0.269CS..  trans68.8-5.6-173.400000113.9H217 G258 L259H217-G221 WeakPolarHBondContact O-CA 3.42Å; H217-G221 PolarHBondContact O-N 3.15Å; G221-G258 CarbonylContact O-C 3.56Å; G221-G258 WeakPolarHBondContact O-CA 3.26Å; G221-L259 PolarHBondContact O-N 2.76Å
222Q88.9Confident89.6Confident115 Ų11550.8 Ų50.854%0.53726%0.263SS..BIsolated β-bridgetrans-67.6135.6-174.1-168.7175.620.100111.3C216 H217 T220 L224C216-Q222 CarbonylContact C-O 3.6Å; C216-Q222 VanDerWaalsContact CA-O 3.3Å; C216-Q222 WeakPolarHBondContact CA-O 3.47Å; H217-Q222 PolarHBondContact N-O 3.02Å; T220-Q222 PolarHBondContact O-N 2.92Å; T220-Q222 PolarHBondContact OG1-N 3.47Å; Q222-L224 PolarHBondContact O-N 2.86Å
223A90.3Very high89.5Confident4 Ų448.9 Ų48.93%0.03326%0.255CS..BIsolated β-bridgetrans-71.5127173.700000110.5R214 L252 T257R214-A223 HydrophobicContact CB-CB 4.29Å; A223-L252 HydrophobicContact CB-CD1 3.86Å; A223-T257 VanDerWaalsContact CB-O 3.32Å; A223-T257 WeakPolarHBondContact CB-O 3.26Å; A223-T257 PolarHBondContact N-O 3.25Å
224L90.9Very high89.3Confident19 Ų1951 Ų5110%0.09927%0.266CS..PPolyproline II helixtrans-70.4143.5176.7-59.6168.6000109.8V188 L215 Q222 L233 L241V188-L224 HydrophobicContact CG1-CB 4.1Å; V188-L224 HydrophobicContact CG2-CB 4.15Å; L215-L224 HydrophobicContact CB-CD1 4.21Å; L215-L224 HydrophobicContact CD2-CD1 3.78Å; L215-L224 HydrophobicContact CG-CD1 3.93Å; L215-L224 WeakPolarHBondContact O-CB 3.32Å; L215-L224 WeakPolarHBondContact O-CG 3.28Å; L215-L224 PolarHBondContact O-N 3.39Å; Q222-L224 PolarHBondContact O-N 2.86Å; L224-L233 HydrophobicContact CB-CD1 4.44Å; L224-L233 HydrophobicContact CD1-CD1 4.02Å; L224-L233 HydrophobicContact CD2-CD1 4.16Å; L224-L233 HydrophobicContact CD2-CD2 3.97Å; L224-L233 HydrophobicContact CG-CD1 4.43Å; L224-L241 HydrophobicContact CD1-CD1 4.01Å
225Q89.6Confident89.1Confident110 Ų11052.7 Ų52.751%0.51429%0.289SS..PPolyproline II helixtrans-70.3137.6178.8-58.3-61.8-50.700109.8V188 D227 D228V188-Q225 VanDerWaalsContact CB-O 3.26Å; V188-Q225 WeakPolarHBondContact CB-O 3.49Å; V188-Q225 WeakPolarHBondContact CG2-O 3.43Å; Q225-D227 PolarHBondContact O-N 3.5Å; Q225-D228 WeakPolarHBondContact CB-OD2 3.42Å; Q225-D228 PolarHBondContact O-N 2.86Å
226M89.1Confident88.4Confident53 Ų5356.7 Ų56.726%0.26131%0.308SS..THydrogen-bonded Turntrans-66.9-25.7-172.8-65.4-66.9-85.100113.1V188 G189 V192V188-M226 HydrophobicContact CG1-SD 4.15Å; V188-M226 PolarHBondContact N-O 3.41Å; G189-M226 PolarHBondContact N-O 2.92Å; V192-M226 HydrophobicContact CB-CE 4.4Å; V192-M226 HydrophobicContact CG2-SD 4.32Å
227D90.9Very high87.5Confident151 Ų15161.9 Ų61.981%0.80734%0.341SS*.THydrogen-bonded Turntrans-86.3-15.7-177.4-60.2-38.7000113.1Q225Q225-D227 PolarHBondContact O-N 3.5Å
228D90.7Very high86.5Confident64 Ų6467.7 Ų67.734%0.34237%0.373SS..  trans-68.7145.7179.2-72.7-22.8000111.1S187 V188 Q225 L233S187-D228 CarbonylContact C-O 3.49Å; S187-D228 VanDerWaalsContact CA-O 3.24Å; S187-D228 WeakPolarHBondContact CA-O 3.38Å; V188-D228 HydrophobicContact CG2-CB 4.32Å; V188-D228 WeakPolarHBondContact CG2-O 3.26Å; V188-D228 PolarHBondContact N-O 2.86Å; Q225-D228 WeakPolarHBondContact CB-OD2 3.42Å; Q225-D228 PolarHBondContact O-N 2.86Å; D228-L233 HydrophobicContact CB-CD1 4.39Å; D228-L233 HydrophobicContact CB-CD2 4.28Å; D228-L233 HydrophobicContact CB-CG 4.25Å
229S93.1Very high85.8Confident38 Ų3869.2 Ų69.227%0.26638%0.382SS..BIsolated β-bridgetrans-85.4149.8173.273.10000111.3W186 L231 S232 L233W186-S229 WeakPolarHBondContact O-CA 3.46Å; S229-L231 PolarHBondContact O-N 2.67Å; S229-S232 PolarHBondContact N-OG 3.22Å; S229-S232 PolarHBondContact O-N 2.84Å; S229-S232 PolarHBondContact O-OG 2.92Å; S229-S232 WeakPolarHBondContact OG-CB 3.48Å; S229-S232 PolarHBondContact OG-N 2.93Å; S229-S232 VanDerWaalsContact OG-N 3.08Å; S229-S232 PolarHBondContact OG-OG 2.86Å; S229-L233 WeakPolarHBondContact O-CG 3.49Å; S229-L233 PolarHBondContact O-N 3.02Å
230L90.9Very high85.5Confident0 Ų063.5 Ų63.50%036%0.358CS..Hα-helixtrans-58.1-36.3171.8-80.1-179.7000111.9F165 F182 W186 V191 S232 L233 L234F165-L230 HydrophobicContact CE2-CD1 4.28Å; F165-L230 HydrophobicContact CE2-CD2 4.08Å; F165-L230 HydrophobicContact CZ-CD2 4.42Å; F182-L230 HydrophobicContact CB-CD1 3.74Å; F182-L230 HydrophobicContact CG-CD1 4.44Å; W186-L230 PolarHBondContact O-N 2.86Å; V191-L230 HydrophobicContact CG2-CD1 3.47Å; V191-L230 VanDerWaalsContact CG2-CD1 3.47Å; V191-L230 HydrophobicContact CG2-CD2 4.36Å; V191-L230 HydrophobicContact CG2-CG 3.79Å; L230-S232 PolarHBondContact O-N 3.46Å; L230-L233 PolarHBondContact O-N 2.87Å; L230-L234 VanDerWaalsContact O-CG 3.22Å; L230-L234 WeakPolarHBondContact O-CG 3.32Å; L230-L234 PolarHBondContact O-N 3.42Å
231L91.1Very high85.5Confident102 Ų10260.5 Ų60.553%0.53434%0.339SS..Hα-helixtrans-60.1-43.7177.7-173.666.4000112.4S184 S229 L233 L234 A235S184-L231 WeakPolarHBondContact O-CB 3.19Å; S184-L231 PolarHBondContact O-N 2.88Å; S229-L231 PolarHBondContact O-N 2.67Å; L231-L233 VanDerWaalsContact C-N 3.34Å; L231-L234 PolarHBondContact O-N 3.46Å; L231-A235 WeakPolarHBondContact O-CB 3.33Å; L231-A235 PolarHBondContact O-N 3.07Å
232S89.2Confident85.6Confident52 Ų5266 Ų6636%0.36437%0.365SS..Hα-helixtrans-66.5-37.2177.548.80000112S229 L230 A235 H236S229-S232 PolarHBondContact N-OG 3.22Å; S229-S232 PolarHBondContact O-N 2.84Å; S229-S232 PolarHBondContact O-OG 2.92Å; S229-S232 WeakPolarHBondContact OG-CB 3.48Å; S229-S232 PolarHBondContact OG-N 2.93Å; S229-S232 VanDerWaalsContact OG-N 3.08Å; S229-S232 PolarHBondContact OG-OG 2.86Å; L230-S232 PolarHBondContact O-N 3.46Å; S232-A235 PolarHBondContact O-N 3.49Å; S232-H236 PolarHBondContact O-N 2.9Å
233L87.6Confident85.5Confident14 Ų1464.1 Ų64.17%0.07336%0.359CS..Hα-helixtrans-70.5-33.6177.4-64.6173.8000113.1V188 L224 D228 S229 L230 L231 A235 L241V188-L233 HydrophobicContact CG2-CD1 3.47Å; V188-L233 VanDerWaalsContact CG2-CD1 3.47Å; L224-L233 HydrophobicContact CB-CD1 4.44Å; L224-L233 HydrophobicContact CD1-CD1 4.02Å; L224-L233 HydrophobicContact CD2-CD1 4.16Å; L224-L233 HydrophobicContact CD2-CD2 3.97Å; L224-L233 HydrophobicContact CG-CD1 4.43Å; D228-L233 HydrophobicContact CB-CD1 4.39Å; D228-L233 HydrophobicContact CB-CD2 4.28Å; D228-L233 HydrophobicContact CB-CG 4.25Å; S229-L233 WeakPolarHBondContact O-CG 3.49Å; S229-L233 PolarHBondContact O-N 3.02Å; L230-L233 PolarHBondContact O-N 2.87Å; L231-L233 VanDerWaalsContact C-N 3.34Å; L233-A235 VanDerWaalsContact C-N 3.27Å; L233-L241 HydrophobicContact CB-CD1 3.89Å; L233-L241 HydrophobicContact CB-CG 4.43Å; L233-L241 HydrophobicContact CD1-CD1 4.1Å; L233-L241 PolarHBondContact O-N 3.39Å; L233-L241 VanDerWaalsContact O-N 3.09Å
234L87.8Confident85.3Confident46 Ų4665.2 Ų65.224%0.24137%0.37CS..Hα-helixtrans-69.9-26.1173.1-68.9169.8000112.5T163 F165 L230 L231 L241T163-L234 HydrophobicContact CG2-CD1 3.78Å; T163-L234 HydrophobicContact CG2-CD2 4.03Å; T163-L234 HydrophobicContact CG2-CG 4.43Å; F165-L234 HydrophobicContact CZ-CD2 4.1Å; L230-L234 VanDerWaalsContact O-CG 3.22Å; L230-L234 WeakPolarHBondContact O-CG 3.32Å; L230-L234 PolarHBondContact O-N 3.42Å; L231-L234 PolarHBondContact O-N 3.46Å; L234-L241 WeakPolarHBondContact CA-O 3.35Å; L234-L241 HydrophobicContact CD2-CB 3.99Å; L234-L241 WeakPolarHBondContact CD2-O 3.36Å
235A86.8Confident85.2Confident78 Ų7865.1 Ų65.165%0.64537%0.374SS*.THydrogen-bonded Turntrans-95.4-0.5-178.500000113.5L231 S232 L233L231-A235 WeakPolarHBondContact O-CB 3.33Å; L231-A235 PolarHBondContact O-N 3.07Å; S232-A235 PolarHBondContact O-N 3.49Å; L233-A235 VanDerWaalsContact C-N 3.27Å
236H80.2Confident85.2Confident86 Ų8662.4 Ų62.440%0.39836%0.363SS..  trans-68.5129.9-175.2-158.6-71000111S232 D238 P240S232-H236 PolarHBondContact O-N 2.9Å; H236-D238 IonicContact CE1-OD2 2.68Å; H236-D238 PolarHBondContact ND1-N 3.41Å; H236-P240 WeakPolarHBondContact O-CA 3.5Å; H236-P240 VanDerWaalsContact O-CB 3.23Å; H236-P240 WeakPolarHBondContact O-CB 3.16Å; H236-P240 WeakPolarHBondContact O-CD 3.04Å
237P70.8Confident85.4Confident109 Ų10959.9 Ų59.971%0.70835%0.351SS*.SBendtrans-70.9-37.2-172.724.4-33.3000114
238D69.6Low85.5Confident131 Ų13152.7 Ų52.770%0.70131%0.312SS*.SBendtrans-92-30.3-170.6-54.6-51.7000114.3H236H236-D238 IonicContact CE1-OD2 2.68Å; H236-D238 PolarHBondContact ND1-N 3.41Å
239V71.8Confident85.6Confident53 Ų5349.7 Ų49.732%0.32130%0.296SS..SBendtrans-143.761.2-176.6-1630000109.9H217 T220 L241H217-V239 WeakPolarHBondContact CE1-CG1 3.25Å; H217-V239 WeakPolarHBondContact NE2-CG1 3.48Å; T220-V239 HydrophobicContact CG2-CG1 3.91Å; V239-L241 PolarHBondContact O-N 3.05Å
240P76.9Confident85.6Confident39 Ų3948.4 Ų48.425%0.25329%0.286SS..  trans-68.3132.4-17722.3-28.1000111.5H236 H242H236-P240 WeakPolarHBondContact O-CA 3.5Å; H236-P240 VanDerWaalsContact O-CB 3.23Å; H236-P240 WeakPolarHBondContact O-CB 3.16Å; H236-P240 WeakPolarHBondContact O-CD 3.04Å; P240-H242 PolarHBondContact O-CE1 2.9Å; P240-H242 PolarHBondContact O-ND1 2.94Å; P240-H242 VanDerWaalsContact O-ND1 3.07Å
241L85Confident85.5Confident6 Ų650.7 Ų50.73%0.03130%0.295CS..  trans-68.9147.1158-74.7177000109.3F165 L224 L233 L234 V239 V247F165-L241 HydrophobicContact CE1-CB 4.18Å; F165-L241 HydrophobicContact CZ-CB 4.32Å; F165-L241 HydrophobicContact CZ-CD1 4.38Å; L224-L241 HydrophobicContact CD1-CD1 4.01Å; L233-L241 HydrophobicContact CB-CD1 3.89Å; L233-L241 HydrophobicContact CB-CG 4.43Å; L233-L241 HydrophobicContact CD1-CD1 4.1Å; L233-L241 PolarHBondContact O-N 3.39Å; L233-L241 VanDerWaalsContact O-N 3.09Å; L234-L241 WeakPolarHBondContact CA-O 3.35Å; L234-L241 HydrophobicContact CD2-CB 3.99Å; L234-L241 WeakPolarHBondContact CD2-O 3.36Å; V239-L241 PolarHBondContact O-N 3.05Å; L241-V247 HydrophobicContact CD1-CG1 4.46Å; L241-V247 HydrophobicContact CD2-CG1 3.92Å
242H85.7Confident85.3Confident117 Ų11746.3 Ų46.354%0.54227%0.272SS..  trans-116138.8179.9-6187000110.5F165 P240 G244 G245F165-H242 WeakPolarHBondContact CE1-O 3.42Å; P240-H242 PolarHBondContact O-CE1 2.9Å; P240-H242 PolarHBondContact O-ND1 2.94Å; P240-H242 VanDerWaalsContact O-ND1 3.07Å; H242-G244 PolarHBondContact O-N 3.3Å; H242-G245 WeakPolarHBondContact O-CA 3.36Å; H242-G245 PolarHBondContact O-N 3.15Å
243N87.5Confident85.1Confident75 Ų7547.9 Ų47.940%0.40128%0.276SS..THydrogen-bonded Turntrans-66.9118.8171.1-170.5-7.2000109.8T163 Y164T163-N243 HydrophobicContact CG2-CB 4.19Å; Y164-N243 WeakPolarHBondContact CB-OD1 3.3Å; Y164-N243 PolarHBondContact N-OD1 3.32Å
244G86.1Confident84.4Confident26 Ų2650.5 Ų50.527%0.26829%0.29SS..THydrogen-bonded Turntrans90.95.9-168.400000114.4L144 Y164 H242L144-G244 VanDerWaalsContact CD1-CA 3.44Å; Y164-G244 WeakPolarHBondContact O-CA 3.16Å; Y164-G244 PolarHBondContact O-N 3.26Å; H242-G244 PolarHBondContact O-N 3.3Å
245G88.1Confident83.7Confident18 Ų1857.6 Ų57.619%0.18632%0.322CS..EExtended strand (participates in β ladder)trans-81.7-171.3174.800000113.2F165 Q166 H242F165-G245 CarbonylContact C-O 3.42Å; F165-G245 VanDerWaalsContact CA-O 3.32Å; F165-G245 WeakPolarHBondContact CA-O 3.38Å; Q166-G245 PolarHBondContact N-O 3.46Å; H242-G245 WeakPolarHBondContact O-CA 3.36Å; H242-G245 PolarHBondContact O-N 3.15Å
246N91.4Very high83.1Confident52 Ų5256 Ų5628%0.27831%0.306SS..EExtended strand (participates in β ladder)trans-104.7149.7-178.2-59.7-22.8000110.2Q166 Y168 P218 I266Q166-N246 WeakPolarHBondContact CB-OD1 3.41Å; Q166-N246 WeakPolarHBondContact O-CA 3.5Å; Y168-N246 HydrophobicContact CD2-CB 4.34Å; Y168-N246 HydrophobicContact CE2-CB 3.9Å; P218-N246 HydrophobicContact CB-CB 3.93Å; P218-N246 WeakPolarHBondContact CD-O 3.49Å; P218-N246 HydrophobicContact CG-CB 4.35Å; P218-N246 WeakPolarHBondContact CG-O 3.46Å; N246-I266 HydrophobicContact CB-CD1 3.99Å
247V92.9Very high82.9Confident1 Ų157.3 Ų57.31%0.00632%0.32CS..EExtended strand (participates in β ladder)trans-142.6152.1168.3-65.10000108.7F165 Q166 V167 Y168 L215 L241F165-V247 HydrophobicContact CB-CG1 4.41Å; F165-V247 HydrophobicContact CB-CG2 3.84Å; F165-V247 HydrophobicContact CD1-CG1 3.78Å; F165-V247 HydrophobicContact CE1-CG1 4.15Å; F165-V247 HydrophobicContact CG-CG1 4.05Å; F165-V247 HydrophobicContact CG-CG2 4.27Å; Q166-V247 PolarHBondContact O-N 3.04Å; V167-V247 WeakPolarHBondContact CA-O 3.3Å; V167-V247 HydrophobicContact CB-CG2 4.26Å; V167-V247 HydrophobicContact CG1-CG2 4.32Å; V167-V247 HydrophobicContact CG2-CG2 3.79Å; Y168-V247 PolarHBondContact N-O 3.06Å; L215-V247 HydrophobicContact CD1-CB 3.91Å; L215-V247 HydrophobicContact CD1-CG2 3.84Å; L215-V247 HydrophobicContact CG-CB 4.3Å; L241-V247 HydrophobicContact CD1-CG1 4.46Å; L241-V247 HydrophobicContact CD2-CG1 3.92Å
248I93Very high83.4Confident0 Ų052.6 Ų52.60%029%0.292CS..EExtended strand (participates in β ladder)trans-115.6130.5-177.4-57.8165.9000108.7L215 C216 E250 L259 V262 Y265 I266L215-I248 CarbonylContact C-O 3.53Å; L215-I248 WeakPolarHBondContact CA-O 3.27Å; C216-I248 HydrophobicContact CB-CB 4.34Å; C216-I248 PolarHBondContact N-O 3.26Å; C216-I248 PolarHBondContact O-N 3.18Å; C216-I248 VanDerWaalsContact O-N 3.14Å; I248-E250 HydrophobicContact CG2-CB 4.44Å; I248-L259 HydrophobicContact CB-CD1 4.35Å; I248-L259 HydrophobicContact CD1-CD1 4.44Å; I248-L259 HydrophobicContact CG2-CD1 3.66Å; I248-V262 HydrophobicContact CD1-CB 4.48Å; I248-V262 HydrophobicContact CD1-CG1 3.24Å; I248-Y265 HydrophobicContact CD1-CG 4.34Å; I248-Y265 HydrophobicContact CG2-CD1 3.89Å; I248-Y265 HydrophobicContact CG2-CD2 4.41Å; I248-Y265 HydrophobicContact CG2-CE1 4.17Å; I248-Y265 HydrophobicContact CG2-CG 4.02Å; I248-I266 HydrophobicContact CD1-CD1 4.08Å; I248-I266 HydrophobicContact CD1-CG1 4.42Å; I248-I266 HydrophobicContact CG1-CD1 4.38Å
249L93.2Very high83.8Confident0 Ų047.7 Ų47.70%027%0.265CS..EExtended strand (participates in β ladder)trans-108.2115.8176.1-171.766.8000107.7V167 Y168 L169 P170 V192 A195 L201 L213 L215V167-L249 HydrophobicContact CG1-CB 3.95Å; V167-L249 HydrophobicContact CG1-CD2 4.46Å; Y168-L249 WeakPolarHBondContact O-CB 3.37Å; Y168-L249 PolarHBondContact O-N 2.77Å; L169-L249 CarbonylContact C-O 3.42Å; L169-L249 HydrophobicContact CD2-CD2 4.27Å; P170-L249 WeakPolarHBondContact CD-O 3.39Å; P170-L249 WeakPolarHBondContact CG-O 3.37Å; V192-L249 HydrophobicContact CG1-CD1 4.23Å; V192-L249 HydrophobicContact CG2-CD1 4.21Å; A195-L249 HydrophobicContact CB-CD2 4Å; L201-L249 HydrophobicContact CD1-CD2 3.75Å; L213-L249 HydrophobicContact CD1-CD1 4.06Å; L213-L249 HydrophobicContact CD1-CD2 4.48Å; L213-L249 HydrophobicContact CD1-CG 3.82Å; L213-L249 HydrophobicContact CD2-CD1 4.21Å; L213-L249 HydrophobicContact CD2-CD2 4.32Å; L213-L249 HydrophobicContact CD2-CG 4.34Å; L213-L249 HydrophobicContact CG-CD1 3.83Å; L213-L249 HydrophobicContact CG-CG 4.09Å; L215-L249 HydrophobicContact CD1-CD1 4.28Å
250E91.8Very high83.7Confident11 Ų1154.7 Ų54.75%0.05129%0.294CS..EExtended strand (participates in β ladder)trans-145.2152.5-175.3-169.351.7-86.600112.4P170 K171 R214 I248 L252 L259 Y265P170-E250 WeakPolarHBondContact CA-OE2 3.1Å; P170-E250 WeakPolarHBondContact CB-OE1 3.5Å; K171-E250 PolarHBondContact N-OE2 2.88Å; R214-E250 PolarHBondContact N-O 3.45Å; R214-E250 PolarHBondContact O-N 3.41Å; R214-E250 VanDerWaalsContact O-N 3.08Å; I248-E250 HydrophobicContact CG2-CB 4.44Å; E250-L252 PolarHBondContact O-N 2.86Å; E250-L259 HydrophobicContact CB-CD1 4.22Å; E250-L259 HydrophobicContact CB-CD2 4.07Å; E250-L259 HydrophobicContact CG-CD2 3.65Å; E250-Y265 WeakPolarHBondContact OE2-CE1 3.35Å; E250-Y265 VanDerWaalsContact OE2-CZ 3.28Å; E250-Y265 PolarHBondContact OE2-OH 2.8Å
251Y90.1Very high83.5Confident48 Ų4856.5 Ų56.519%0.18830%0.302CS..EExtended strand (participates in β ladder)trans-82.9107.2173.3-66.8-80.4000110.4P170 K202 K211 K212 L213P170-Y251 HydrophobicContact CB-CD2 4.04Å; P170-Y251 HydrophobicContact CB-CE2 4.15Å; P170-Y251 HydrophobicContact CG-CD2 3.88Å; P170-Y251 HydrophobicContact CG-CE2 3.76Å; K202-Y251 PolarHBondContact N-OH 3.39Å; K202-Y251 WeakPolarHBondContact O-CE1 3.33Å; K202-Y251 PolarHBondContact O-OH 3.39Å; K202-Y251 VanDerWaalsContact O-OH 3.05Å; K211-Y251 HydrophobicContact CB-CD1 4.4Å; K212-Y251 WeakPolarHBondContact O-CA 3.21Å; L213-Y251 HydrophobicContact CB-CD1 4.12Å; L213-Y251 HydrophobicContact CB-CE1 3.99Å; L213-Y251 HydrophobicContact CD1-CD1 4Å; L213-Y251 HydrophobicContact CD1-CD2 4.19Å; L213-Y251 HydrophobicContact CD1-CE1 3.85Å; L213-Y251 HydrophobicContact CD1-CE2 4.05Å; L213-Y251 HydrophobicContact CD1-CG 4.16Å; L213-Y251 HydrophobicContact CG-CE1 4.39Å
252L86.6Confident83.2Confident10 Ų1057.2 Ų57.25%0.05231%0.306CS..EExtended strand (participates in β ladder)trans-100.7142.9176.3-66.8179.7000110.9K212 R214 A223 E250 C256 G258 L259K212-L252 PolarHBondContact N-O 3.5Å; K212-L252 PolarHBondContact O-N 2.84Å; R214-L252 HydrophobicContact CB-CD1 4.14Å; A223-L252 HydrophobicContact CB-CD1 3.86Å; E250-L252 PolarHBondContact O-N 2.86Å; L252-C256 HydrophobicContact CB-CB 4.34Å; L252-C256 HydrophobicContact CD2-CB 4.5Å; L252-G258 WeakPolarHBondContact CD2-O 3.5Å; L252-L259 HydrophobicContact CD2-CD2 3.67Å; L252-L259 HydrophobicContact CD2-CG 4.33Å
253D83.7Confident82.5Confident85 Ų8555.2 Ų55.246%0.45531%0.305SS..  trans-64.1155.3168.9-63.9-53.4000110.2K211 E255 C256K211-D253 WeakPolarHBondContact CE-OD1 3.42Å; K211-D253 WeakPolarHBondContact CG-OD1 3.35Å; K211-D253 IonicContact NZ-OD1 3.43Å; K211-D253 IonicContact NZ-OD2 3.56Å; D253-E255 PolarHBondContact O-N 3.4Å; D253-E255 VanDerWaalsContact O-N 3.09Å; D253-C256 HydrophobicContact CB-CB 4.47Å; D253-C256 WeakPolarHBondContact O-CB 3.33Å; D253-C256 PolarHBondContact O-N 3.05Å
254N74.6Confident81.6Confident69 Ų6956.5 Ų56.537%0.36931%0.313SS..THydrogen-bonded Turntrans-57.7-30.7-172.7-86.4-29.6000114.1L208 K212L208-N254 PolarHBondContact O-ND2 3.28Å; K212-N254 WeakPolarHBondContact CD-OD1 3.29Å; K212-N254 WeakPolarHBondContact CE-OD1 3.5Å; K212-N254 PolarHBondContact NZ-OD1 3.39Å
255E71.6Confident81Confident195 Ų19556.8 Ų56.891%0.91131%0.306SS*.THydrogen-bonded Turntrans-88.7-9.5-177.6-55.4-171.2106.700112.4D253D253-E255 PolarHBondContact O-N 3.4Å; D253-E255 VanDerWaalsContact O-N 3.09Å
256C75.5Confident80.2Confident44 Ų4457.6 Ų57.630%0.29731%0.305SS..  trans-88.5126.4-175.1-145.30000111.2L252 D253 G258L252-C256 HydrophobicContact CB-CB 4.34Å; L252-C256 HydrophobicContact CD2-CB 4.5Å; D253-C256 HydrophobicContact CB-CB 4.47Å; D253-C256 WeakPolarHBondContact O-CB 3.33Å; D253-C256 PolarHBondContact O-N 3.05Å; C256-G258 PolarHBondContact SG-O 2.78Å
257T75.9Confident78.4Confident114 Ų11458.7 Ų58.770%0.69932%0.322SS*.  trans-92-1.3-178.153.20000113.7A223A223-T257 VanDerWaalsContact CB-O 3.32Å; A223-T257 WeakPolarHBondContact CB-O 3.26Å; A223-T257 PolarHBondContact N-O 3.25Å
258G80.3Confident76.2Confident11 Ų1164.5 Ų64.511%0.11336%0.359CS..BIsolated β-bridgetrans173.1-171.9-177.700000113G221 L252 C256G221-G258 CarbonylContact O-C 3.56Å; G221-G258 WeakPolarHBondContact O-CA 3.26Å; L252-G258 WeakPolarHBondContact CD2-O 3.5Å; C256-G258 PolarHBondContact SG-O 2.78Å
259L78.4Confident73.7Confident27 Ų2774.6 Ų74.614%0.14142%0.421CS..  trans-94.2133.7173.5-64169.5000110.1C216 G221 I248 E250 L252 V262 Y265C216-L259 HydrophobicContact CB-CD1 4.13Å; G221-L259 PolarHBondContact O-N 2.76Å; I248-L259 HydrophobicContact CB-CD1 4.35Å; I248-L259 HydrophobicContact CD1-CD1 4.44Å; I248-L259 HydrophobicContact CG2-CD1 3.66Å; E250-L259 HydrophobicContact CB-CD1 4.22Å; E250-L259 HydrophobicContact CB-CD2 4.07Å; E250-L259 HydrophobicContact CG-CD2 3.65Å; L252-L259 HydrophobicContact CD2-CD2 3.67Å; L252-L259 HydrophobicContact CD2-CG 4.33Å; L259-V262 HydrophobicContact CB-CG2 4.46Å; L259-Y265 HydrophobicContact CD1-CD2 4.47Å; L259-Y265 HydrophobicContact CD1-CE2 4.13Å
260E69.2Low72.7Confident201 Ų20178.3 Ų78.394%0.93944%0.442SS*.SBendtrans-77.4-31.7177.2-63.9-177.111900112.3
261D73.5Confident71.7Confident77 Ų7781.8 Ų81.841%0.41246%0.463SS..  trans-128.8109.6176.2-160.6-64000111.4S263 D264D261-S263 WeakPolarHBondContact OD1-CA 3.28Å; D261-S263 WeakPolarHBondContact OD1-CB 3.33Å; D261-S263 PolarHBondContact OD1-N 3.28Å; D261-S263 PolarHBondContact OD1-OG 2.95Å; D261-D264 PolarHBondContact OD1-N 3.23Å
262V77.7Confident70.7Confident20 Ų2083.7 Ų83.712%0.12148%0.478CS..  trans-89.5-18.4179-1720000112.1P218 I248 L259 D264 Y265 I266P218-V262 WeakPolarHBondContact O-CG1 3.41Å; I248-V262 HydrophobicContact CD1-CB 4.48Å; I248-V262 HydrophobicContact CD1-CG1 3.24Å; L259-V262 HydrophobicContact CB-CG2 4.46Å; V262-D264 PolarHBondContact O-N 3.39Å; V262-Y265 PolarHBondContact O-N 2.95Å; V262-I266 HydrophobicContact CG1-CD1 4.37Å; V262-I266 PolarHBondContact O-N 2.85Å; V262-I266 VanDerWaalsContact O-N 3.15Å
263S70.6Confident69.8Low75 Ų7588.1 Ų88.152%0.52450%0.503SS..THydrogen-bonded Turntrans-63.7-27.8-177.5-28.30000111.9D261 Y265 I266D261-S263 WeakPolarHBondContact OD1-CA 3.28Å; D261-S263 WeakPolarHBondContact OD1-CB 3.33Å; D261-S263 PolarHBondContact OD1-N 3.28Å; D261-S263 PolarHBondContact OD1-OG 2.95Å; S263-Y265 PolarHBondContact O-N 2.89Å; S263-I266 CarbonylContact O-C 3.56Å
264D70.3Confident68.9Low103 Ų10388.3 Ų88.355%0.55151%0.506SS*.THydrogen-bonded Turntrans-61.4-24.8173.8-79.4-22.5000113.8K171 D261 V262K171-D264 IonicContact NZ-OD2 3.96Å; K171-D264 PolarHBondContact NZ-OD2 3.01Å; D261-D264 PolarHBondContact OD1-N 3.23Å; V262-D264 PolarHBondContact O-N 3.39Å
265Y72.2Confident68.5Low31 Ų3189.5 Ų89.512%0.12252%0.515CS..THydrogen-bonded Turntrans-102.2-40.6-178.6-59.8-94000111.1Y168 K171 I248 E250 L259 V262 S263Y168-Y265 WeakPolarHBondContact CD1-O 3.14Å; Y168-Y265 WeakPolarHBondContact CE1-O 3.2Å; K171-Y265 WeakPolarHBondContact CE-OH 3.49Å; K171-Y265 HydrophobicContact CG-CE1 4.06Å; I248-Y265 HydrophobicContact CD1-CG 4.34Å; I248-Y265 HydrophobicContact CG2-CD1 3.89Å; I248-Y265 HydrophobicContact CG2-CD2 4.41Å; I248-Y265 HydrophobicContact CG2-CE1 4.17Å; I248-Y265 HydrophobicContact CG2-CG 4.02Å; E250-Y265 WeakPolarHBondContact OE2-CE1 3.35Å; E250-Y265 VanDerWaalsContact OE2-CZ 3.28Å; E250-Y265 PolarHBondContact OE2-OH 2.8Å; L259-Y265 HydrophobicContact CD1-CD2 4.47Å; L259-Y265 HydrophobicContact CD1-CE2 4.13Å; V262-Y265 PolarHBondContact O-N 2.95Å; S263-Y265 PolarHBondContact O-N 2.89Å
266I71.4Confident68.3Low35 Ų3582 Ų8218%0.17949%0.487CS..SBendtrans-116.499.3-175.5-53.8176.9000107.9Y168 P218 N246 I248 V262 S263Y168-I266 HydrophobicContact CD2-CG1 4.2Å; Y168-I266 HydrophobicContact CE1-CG1 4.37Å; Y168-I266 HydrophobicContact CE2-CD1 4.33Å; Y168-I266 HydrophobicContact CE2-CG1 3.95Å; P218-I266 HydrophobicContact CB-CD1 3.36Å; N246-I266 HydrophobicContact CB-CD1 3.99Å; I248-I266 HydrophobicContact CD1-CD1 4.08Å; I248-I266 HydrophobicContact CD1-CG1 4.42Å; I248-I266 HydrophobicContact CG1-CD1 4.38Å; V262-I266 HydrophobicContact CG1-CD1 4.37Å; V262-I266 PolarHBondContact O-N 2.85Å; V262-I266 VanDerWaalsContact O-N 3.15Å; S263-I266 CarbonylContact O-C 3.56Å
267A54.2Low67.8Low76 Ų7684.9 Ų84.963%0.62850%0.502SS*.  trans-58.9130.8172.800000109.4T269A267-T269 PolarHBondContact O-N 3.18Å
268P45.8Very low67.1Low122 Ų12282.5 Ų82.579%0.79249%0.485SS*.  trans-61.3123.3178.122.7-30.6000109.4
269T41.4Very low65.9Low212 Ų21289 Ų89100%1.30152%0.519SS*.  trans-72.10174.748.40000112.5A267A267-T269 PolarHBondContact O-N 3.18Å

Retrieved 269 of 269 residues in 85.6 ms (Link to these results)

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