Q7JP84_SCHMA Loading...

Y-box binding protein

AlphaFold DB (Q27277), UniProt , Accession Q7JP84, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 217 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
1M50.9Low58.9Low244 Ų244163.2 Ų163.2100%1.20286%0.858SS**  096.80-71.9141.3170.700108
2A63.8Low58.2Low93 Ų93165.3 Ų165.377%0.76986%0.86SS**  trans-148.686.6167.500000105.9T4A2-T4 PolarHBondContact O-N 3.44Å; A2-T4 VanDerWaalsContact O-N 3.09Å
3D66.1Low57.5Low163 Ų163165.4 Ų165.487%0.87285%0.854SS**  trans-65.6103.9175.1-81.4-74.1000109.4R5D3-R5 PolarHBondContact O-N 3.32Å
4T64.3Low57Low132 Ų132167.6 Ų167.681%0.8185%0.854SS**  trans-67.1112.5164.640.40000109.2A2 P6A2-T4 PolarHBondContact O-N 3.44Å; A2-T4 VanDerWaalsContact O-N 3.09Å; T4-P6 WeakPolarHBondContact O-CD 3.28Å
5R67.3Low56.8Low243 Ų243165.8 Ų165.892%0.91784%0.841SS**PPolyproline II helixtrans-61.6123.4167.3-83.3174.4150-171.5-8.2109.9D3D3-R5 PolarHBondContact O-N 3.32Å
6P61.9Low56.5Low125 Ų125165.3 Ų165.381%0.81284%0.841SS**PPolyproline II helixtrans-78.6157174.331.3-30.4000111.6T4T4-P6 WeakPolarHBondContact O-CD 3.28Å
7A57Low56.7Low88 Ų88159.5 Ų159.573%0.72782%0.824SS**PPolyproline II helixtrans-71135.6-167.700000114.7
8E58Low56.9Low197 Ų197158.1 Ų158.192%0.92183%0.826SS**  trans-104.566178.2-161.8179.7108.200109.7
9K51.6Low57.5Low186 Ų186153.8 Ų153.881%0.80980%0.798SS**  trans-138.918.9-174.7-75.2-164.3178.3-175.30116.9
10D54Low58.5Low132 Ų132153.8 Ų153.871%0.70679%0.791SS**  trans-107.76.7-172.6-78.8-60.8000117.1
11E53.1Low59.7Low192 Ų192150.2 Ų150.290%0.89778%0.776SS**SBendtrans-89.5-10.3-179.4-74-169.7110.900115.4
12Q50Low61.3Low189 Ų189142.9 Ų142.988%0.88374%0.74SS**SBendtrans-91.1-1.8-175.6-78.4175.25.500115.2
13Q49.3Very low62.4Low166 Ų166142 Ų14278%0.77672%0.72SS**SBendtrans-100.6-3.5-176.6-79.8-179.222.400116Q15Q13-Q15 PolarHBondContact O-N 3.35Å
14K50.7Low63.5Low197 Ų197140.2 Ų140.286%0.85771%0.707SS**G310 helixtrans-79.5-8.9-178.2-88.4-173.8174.8-172.90116.2N16K14-N16 PolarHBondContact O-N 2.99Å
15Q53.9Low64.7Low140 Ų140141.5 Ų141.565%0.65470%0.697SS**G310 helixtrans-87.2-1.2-174.9-68-177-0.700115Q13Q13-Q15 PolarHBondContact O-N 3.35Å
16N52.4Low65.9Low158 Ų158130.8 Ų130.885%0.84566%0.658SS**G310 helixtrans-108.117.6-171.7-129.211.9000114.3K14K14-N16 PolarHBondContact O-N 2.99Å
17A59.2Low67.4Low67 Ų67129.5 Ų129.555%0.55464%0.64SS**SBendtrans-66.7142167.900000109.3R19A17-R19 PolarHBondContact O-N 3.25Å
18P61.6Low69.3Low133 Ų133125.3 Ų125.386%0.86461%0.605SS**  trans-62.3100.9175.926.6-33.2000108.5
19R67.5Low71Confident78 Ų78118.2 Ų118.229%0.29458%0.575SS.*  trans-69.3134.5178.3-65.9-179.4174.7174.5-14.8108.4A17 V21 V81 D84 E88A17-R19 PolarHBondContact O-N 3.25Å; R19-V21 PolarHBondContact O-N 3.22Å; R19-V21 VanDerWaalsContact O-N 3.16Å; R19-V81 HydrophobicContact CB-CB 4.04Å; R19-V81 HydrophobicContact CB-CG1 4.5Å; R19-V81 HydrophobicContact CB-CG2 4.37Å; R19-D84 IonicContact NH2-OD2 3.91Å; R19-E88 IonicContact CZ-OE1 3.83Å; R19-E88 IonicContact CZ-OE2 3.8Å; R19-E88 VanDerWaalsContact CZ-OE2 3.31Å; R19-E88 IonicContact NH1-OE1 2.85Å; R19-E88 PolarHBondContact NH1-OE1 3.5Å; R19-E88 IonicContact NH1-OE2 2.8Å; R19-E88 PolarHBondContact NH1-OE2 2.88Å; R19-E88 IonicContact NH2-OE2 2.68Å; R19-E88 PolarHBondContact NH2-OE2 3.07Å
20K78.5Confident73.2Confident152 Ų152109.4 Ų109.466%0.66154%0.537SS*.  trans-66.5115.3178.4-171.7177.9179.1-173.40108.3M22 V81 E82K20-M22 PolarHBondContact O-N 2.8Å; K20-V81 WeakPolarHBondContact O-CA 3.49Å; K20-E82 PolarHBondContact O-N 3.16Å
21V81.9Confident75.1Confident79 Ų79108 Ų10848%0.47953%0.525SS..EExtended strand (participates in β ladder)trans-69.3118.3169.9-177.80000107.3R19 Y79 V81R19-V21 PolarHBondContact O-N 3.22Å; R19-V21 VanDerWaalsContact O-N 3.16Å; V21-Y79 HydrophobicContact CG1-CD1 4.09Å; V21-V81 HydrophobicContact CG2-CG1 4.03Å
22M85.3Confident77.1Confident90 Ų90103.1 Ų103.144%0.44350%0.498SS..EExtended strand (participates in β ladder)trans-86.4-45.2176.8-69.4176.516000110.3K20 V80 E82K20-M22 PolarHBondContact O-N 2.8Å; M22-V80 HydrophobicContact CB-CG1 4.42Å; M22-V80 PolarHBondContact N-O 2.97Å; M22-E82 HydrophobicContact CE-CB 3.63Å; M22-E82 HydrophobicContact CE-CG 3.67Å; M22-E82 HydrophobicContact SD-CB 4.29Å
23E87.8Confident79.3Confident74 Ų7495.1 Ų95.135%0.34646%0.46SS..EExtended strand (participates in β ladder)trans-139.7141.5-178.4-61.8174.7-148.100111.1V26 R44 Y79 V80E23-V26 HydrophobicContact CB-CG2 3.61Å; E23-V26 WeakPolarHBondContact OE2-CG2 3.36Å; E23-R44 IonicContact OE1-CZ 3.31Å; E23-R44 IonicContact OE1-NH1 3.89Å; E23-R44 PolarHBondContact OE1-NH1 3.31Å; E23-R44 IonicContact OE2-CZ 3.29Å; E23-R44 IonicContact OE2-NH1 3.99Å; E23-R44 PolarHBondContact OE2-NH1 3.32Å; E23-Y79 CarbonylContact O-C 3.55Å; E23-Y79 WeakPolarHBondContact O-CA 3.28Å; E23-V80 HydrophobicContact CB-CB 4.05Å; E23-V80 HydrophobicContact CB-CG2 4.14Å; E23-V80 PolarHBondContact N-O 3.1Å; E23-V80 PolarHBondContact O-N 3.12Å
24E88.7Confident81.4Confident127 Ų12790.4 Ų90.459%0.59344%0.441SS*.EExtended strand (participates in β ladder)trans-103.4134.6-178.4165.8162-163.100111.3V26 Y79E24-V26 PolarHBondContact O-N 3.27Å; E24-Y79 HydrophobicContact CB-CD1 3.88Å; E24-Y79 HydrophobicContact CB-CE1 3.87Å; E24-Y79 HydrophobicContact CG-CD1 3.89Å; E24-Y79 HydrophobicContact CG-CE1 3.36Å
25R88.4Confident83.4Confident159 Ų15981.9 Ų81.960%0.641%0.405SS*.EExtended strand (participates in β ladder)trans5149.5172.1-65.9179.5-171.5-158.11.3114.7F78 Y79R25-F78 CarbonylContact C-O 3.57Å; R25-F78 WeakPolarHBondContact CA-O 3.41Å; R25-F78 PolarHBondContact N-O 3.49Å; R25-Y79 HydrophobicContact CG-CE1 4.4Å; R25-Y79 HydrophobicContact CG-CE2 4.36Å; R25-Y79 PolarHBondContact NE-OH 3.14Å
26V93.6Very high85.2Confident17 Ų1784.8 Ų84.810%0.10342%0.416CS..EExtended strand (participates in β ladder)trans-73.8139172.8179.20000110E23 E24 R44 E77 F78 V80E23-V26 HydrophobicContact CB-CG2 3.61Å; E23-V26 WeakPolarHBondContact OE2-CG2 3.36Å; E24-V26 PolarHBondContact O-N 3.27Å; V26-R44 HydrophobicContact CG1-CG 3.62Å; V26-E77 WeakPolarHBondContact O-CA 3.38Å; V26-F78 HydrophobicContact CB-CE2 4.33Å; V26-F78 HydrophobicContact CB-CZ 4.29Å; V26-F78 HydrophobicContact CG1-CE1 4.42Å; V26-F78 HydrophobicContact CG1-CE2 4.39Å; V26-F78 HydrophobicContact CG1-CZ 3.99Å; V26-F78 PolarHBondContact N-O 2.99Å; V26-F78 WeakPolarHBondContact O-CD1 3.38Å; V26-F78 PolarHBondContact O-N 3.09Å; V26-V80 HydrophobicContact CB-CG2 4.29Å; V26-V80 HydrophobicContact CG2-CG2 3.87Å
27K94Very high87.2Confident99 Ų9979.4 Ų79.443%0.4339%0.393SS..EExtended strand (participates in β ladder)trans-91.9139.3173.8-66.9-174176-159.60111.5Q45 V76 E77K27-Q45 PolarHBondContact O-N 3.44Å; K27-V76 WeakPolarHBondContact CA-O 3.38Å; K27-E77 VanDerWaalsContact CE-OE1 3.28Å; K27-E77 WeakPolarHBondContact CE-OE1 3.46Å; K27-E77 HydrophobicContact CG-CG 3.94Å; K27-E77 IonicContact NZ-OE1 2.7Å
28G95.2Very high88.8Confident0 Ų076.3 Ų76.30%037%0.367CS..EExtended strand (participates in β ladder)trans-155.2169.1175.200000113N43 E75 V76G28-N43 CarbonylContact C-O 3.54Å; G28-N43 WeakPolarHBondContact CA-O 3.02Å; G28-E75 WeakPolarHBondContact O-CA 3.38Å; G28-V76 PolarHBondContact N-O 3.39Å; G28-V76 PolarHBondContact O-N 2.71Å
29V95.5Very high90.4Very high47 Ų4774.5 Ų74.529%0.28534%0.344SS..EExtended strand (participates in β ladder)trans-110.9129.3177.7-177.40000108.7K31 N43 Q45 E74V29-K31 PolarHBondContact O-N 2.85Å; V29-K31 VanDerWaalsContact O-N 3.13Å; V29-N43 PolarHBondContact N-O 2.88Å; V29-N43 PolarHBondContact O-N 2.78Å; V29-Q45 HydrophobicContact CG2-CG 4.23Å; V29-E74 WeakPolarHBondContact CA-O 3.24Å
30V95.7Very high91.8Very high2 Ų270.8 Ų70.81%0.01233%0.33CS..EExtended strand (participates in β ladder)trans-65.7114.7178.5-179.80000109.3F33 I42 L70 Q71 G73 E74 V76V30-F33 HydrophobicContact CG1-CB 4.43Å; V30-I42 HydrophobicContact CG2-CG1 4.25Å; V30-L70 HydrophobicContact CG1-CB 3.96Å; V30-L70 HydrophobicContact CG1-CD1 4.5Å; V30-L70 HydrophobicContact CG2-CB 3.99Å; V30-L70 HydrophobicContact CG2-CD1 4Å; V30-L70 HydrophobicContact CG2-CG 4.47Å; V30-Q71 VanDerWaalsContact CB-O 3.26Å; V30-Q71 WeakPolarHBondContact CB-O 3.45Å; V30-Q71 WeakPolarHBondContact CG1-O 3.14Å; V30-G73 PolarHBondContact O-N 2.97Å; V30-E74 HydrophobicContact CG2-CB 4.26Å; V30-E74 WeakPolarHBondContact CG2-O 3.14Å; V30-E74 PolarHBondContact N-O 3.11Å; V30-V76 HydrophobicContact CG2-CG1 3.88Å; V30-V76 HydrophobicContact CG2-CG2 3.92Å
31K94.9Very high92.6Very high101 Ų10166.4 Ų66.444%0.43931%0.311SS..EExtended strand (participates in β ladder)trans-73.3-44.8179.7-169.7-179.9179.71620111V29 F41 D50 E72V29-K31 PolarHBondContact O-N 2.85Å; V29-K31 VanDerWaalsContact O-N 3.13Å; K31-F41 WeakPolarHBondContact CB-O 3.37Å; K31-F41 PolarHBondContact N-O 2.97Å; K31-D50 IonicContact NZ-OD1 3.55Å; K31-D50 IonicContact NZ-OD2 2.68Å; K31-D50 PolarHBondContact NZ-OD2 2.83Å; K31-E72 WeakPolarHBondContact O-CG 3.44Å
32W95.2Very high93.2Very high90 Ų9062.7 Ų62.734%0.34129%0.288SS..EExtended strand (participates in β ladder)trans-167.7157.7172.657.3-95.2000110.1N34 Y39 G40 F41W32-N34 HydrophobicContact CZ3-CB 4.14Å; W32-Y39 AromaticContact CH2-CD2 3.9Å; W32-Y39 HydrophobicContact CH2-CD2 3.9Å; W32-Y39 AromaticContact CH2-CE2 3.6Å; W32-Y39 HydrophobicContact CH2-CE2 3.6Å; W32-Y39 HydrophobicContact CZ3-CD2 4.08Å; W32-Y39 HydrophobicContact CZ3-CE2 4.01Å; W32-G40 VanDerWaalsContact O-CA 3.22Å; W32-G40 WeakPolarHBondContact O-CA 3.38Å; W32-F41 AromaticContact CE2-CD2 3.6Å; W32-F41 AromaticContact CH2-CD2 3.7Å; W32-F41 HydrophobicContact CH2-CD2 3.7Å; W32-F41 AromaticContact CH2-CE2 3.83Å; W32-F41 HydrophobicContact CH2-CE2 3.83Å; W32-F41 AromaticContact CZ2-CD2 3.15Å; W32-F41 HydrophobicContact CZ2-CD2 3.15Å; W32-F41 AromaticContact CZ2-CE2 3.47Å; W32-F41 HydrophobicContact CZ2-CE2 3.47Å; W32-F41 VanDerWaalsContact CZ2-CE2 3.47Å; W32-F41 HydrophobicContact CZ2-CG 4.31Å; W32-F41 PolarHBondContact N-O 2.84Å; W32-F41 AromaticContact NE1-CD2 4Å; W32-F41 PolarHBondContact O-N 2.83Å
33F95.4Very high93.7Very high21 Ų2160.6 Ų60.69%0.09228%0.279CS..EExtended strand (participates in β ladder)trans-142.4125.9174.7-171.3-90000111.1V30 V35 V53 Q55 I58 S69 L70V30-F33 HydrophobicContact CG1-CB 4.43Å; F33-V35 HydrophobicContact CD1-CG2 4.08Å; F33-V35 HydrophobicContact CE1-CG2 4.36Å; F33-V53 HydrophobicContact CD2-CG1 4.47Å; F33-Q55 HydrophobicContact CZ-CB 4.22Å; F33-I58 HydrophobicContact CE2-CD1 4.23Å; F33-I58 HydrophobicContact CZ-CD1 4.26Å; F33-S69 VanDerWaalsContact CE1-CA 3.48Å; F33-L70 HydrophobicContact CB-CB 4.14Å; F33-L70 HydrophobicContact CD2-CB 4.09Å; F33-L70 HydrophobicContact CD2-CD1 4.14Å; F33-L70 HydrophobicContact CD2-CG 4.16Å; F33-L70 HydrophobicContact CE2-CG 4.46Å; F33-L70 HydrophobicContact CG-CB 4.11Å
34N94.9Very high94Very high68 Ų6858 Ų5836%0.36427%0.266SS..EExtended strand (participates in β ladder)trans-94102.5176.4-173.4-25.7000110.1W32 K36 A37 G38 Y39W32-N34 HydrophobicContact CZ3-CB 4.14Å; N34-K36 VanDerWaalsContact C-N 3.26Å; N34-K36 PolarHBondContact O-N 2.68Å; N34-K36 WeakPolarHBondContact OD1-CB 3.48Å; N34-K36 PolarHBondContact OD1-N 2.64Å; N34-A37 HydrophobicContact CB-CB 4.17Å; N34-A37 PolarHBondContact O-N 2.79Å; N34-A37 PolarHBondContact OD1-N 3.32Å; N34-A37 VanDerWaalsContact OD1-N 3.16Å; N34-G38 PolarHBondContact O-N 3.41Å; N34-Y39 PolarHBondContact N-O 3.31Å
35V92.4Very high93.8Very high18 Ų1857 Ų5711%0.10926%0.261CS..THydrogen-bonded Turntrans-60.5-33.8-179.5-175.80000112.9F33 S103 A106F33-V35 HydrophobicContact CD1-CG2 4.08Å; F33-V35 HydrophobicContact CE1-CG2 4.36Å; V35-S103 WeakPolarHBondContact CG2-OG 3.18Å; V35-A106 HydrophobicContact CG1-CB 4.04Å
36K91.9Very high93.7Very high201 Ų20156 Ų5687%0.87427%0.268SS*.THydrogen-bonded Turntrans-70.7-40.2-179.4-176178.6179.3-178.40111.4N34N34-K36 VanDerWaalsContact C-N 3.26Å; N34-K36 PolarHBondContact O-N 2.68Å; N34-K36 WeakPolarHBondContact OD1-CB 3.48Å; N34-K36 PolarHBondContact OD1-N 2.64Å
37A93.9Very high93.4Very high44 Ų4458.1 Ų58.136%0.36428%0.281SS..THydrogen-bonded Turntrans-88.9-20-178.200000113.2N34 Y39N34-A37 HydrophobicContact CB-CB 4.17Å; N34-A37 PolarHBondContact O-N 2.79Å; N34-A37 PolarHBondContact OD1-N 3.32Å; N34-A37 VanDerWaalsContact OD1-N 3.16Å; A37-Y39 HydrophobicContact CB-CD1 3.51Å; A37-Y39 HydrophobicContact CB-CE1 3.25Å
38G93.5Very high93.1Very high2 Ų257.6 Ų57.62%0.02129%0.29CS..THydrogen-bonded Turntrans77.523.3178.200000114.1N34 H54 Q55N34-G38 PolarHBondContact O-N 3.41Å; G38-H54 PolarHBondContact O-CD2 2.81Å; G38-Q55 VanDerWaalsContact O-CB 3.31Å; G38-Q55 WeakPolarHBondContact O-CB 3.34Å; G38-Q55 WeakPolarHBondContact O-CG 3.3Å; G38-Q55 PolarHBondContact O-N 2.78Å
39Y94.9Very high92.9Very high96 Ų9660.2 Ų60.238%0.37631%0.306SS..EExtended strand (participates in β ladder)trans-141.7162.5177.569.7-93.8000112.3W32 N34 A37 F52 V53W32-Y39 AromaticContact CH2-CD2 3.9Å; W32-Y39 HydrophobicContact CH2-CD2 3.9Å; W32-Y39 AromaticContact CH2-CE2 3.6Å; W32-Y39 HydrophobicContact CH2-CE2 3.6Å; W32-Y39 HydrophobicContact CZ3-CD2 4.08Å; W32-Y39 HydrophobicContact CZ3-CE2 4.01Å; N34-Y39 PolarHBondContact N-O 3.31Å; A37-Y39 HydrophobicContact CB-CD1 3.51Å; A37-Y39 HydrophobicContact CB-CE1 3.25Å; Y39-F52 HydrophobicContact CD2-CE2 4.05Å; Y39-F52 HydrophobicContact CG-CE2 4.2Å; Y39-V53 CarbonylContact C-O 3.5Å; Y39-V53 VanDerWaalsContact CA-O 3.25Å; Y39-V53 WeakPolarHBondContact CA-O 3.44Å; Y39-V53 WeakPolarHBondContact CB-O 3.47Å
40G95.5Very high92.9Very high0 Ų061.2 Ų61.20%031%0.31CS..EExtended strand (participates in β ladder)trans-162.5-168.2-179.700000112.2W32 V53W32-G40 VanDerWaalsContact O-CA 3.22Å; W32-G40 WeakPolarHBondContact O-CA 3.38Å; G40-V53 PolarHBondContact N-O 3.34Å; G40-V53 WeakPolarHBondContact O-CG1 3.26Å; G40-V53 PolarHBondContact O-N 3.09Å
41F96.1Very high92.8Very high60 Ų6061.1 Ų61.126%0.26331%0.309SS..EExtended strand (participates in β ladder)trans-134142.2174.6-73.6-98.7000110.7K31 W32 D50 I51 F52K31-F41 WeakPolarHBondContact CB-O 3.37Å; K31-F41 PolarHBondContact N-O 2.97Å; W32-F41 AromaticContact CE2-CD2 3.6Å; W32-F41 AromaticContact CH2-CD2 3.7Å; W32-F41 HydrophobicContact CH2-CD2 3.7Å; W32-F41 AromaticContact CH2-CE2 3.83Å; W32-F41 HydrophobicContact CH2-CE2 3.83Å; W32-F41 AromaticContact CZ2-CD2 3.15Å; W32-F41 HydrophobicContact CZ2-CD2 3.15Å; W32-F41 AromaticContact CZ2-CE2 3.47Å; W32-F41 HydrophobicContact CZ2-CE2 3.47Å; W32-F41 VanDerWaalsContact CZ2-CE2 3.47Å; W32-F41 HydrophobicContact CZ2-CG 4.31Å; W32-F41 PolarHBondContact N-O 2.84Å; W32-F41 AromaticContact NE1-CD2 4Å; W32-F41 PolarHBondContact O-N 2.83Å; F41-D50 HydrophobicContact CD1-CB 4.08Å; F41-I51 VanDerWaalsContact CA-O 3.31Å; F41-I51 WeakPolarHBondContact CA-O 3.33Å; F41-F52 HydrophobicContact CE1-CB 4.26Å; F41-F52 HydrophobicContact CE1-CD2 4.43Å; F41-F52 HydrophobicContact CE2-CD2 4.39Å; F41-F52 HydrophobicContact CZ-CD2 4.11Å
42I95.6Very high92.8Very high0 Ų058.6 Ų58.60%030%0.298CS..EExtended strand (participates in β ladder)trans-113.9129.2175.3-59.4163.7000107.4V30 I51 V53 L70 V76 F78 A89 V92V30-I42 HydrophobicContact CG2-CG1 4.25Å; I42-I51 PolarHBondContact N-O 2.7Å; I42-I51 PolarHBondContact O-N 3.16Å; I42-V53 HydrophobicContact CD1-CB 3.89Å; I42-V53 HydrophobicContact CD1-CG1 3.98Å; I42-V53 HydrophobicContact CD1-CG2 4.14Å; I42-V53 HydrophobicContact CG1-CB 4.29Å; I42-V53 HydrophobicContact CG1-CG1 3.88Å; I42-L70 HydrophobicContact CD1-CD1 4.29Å; I42-V76 HydrophobicContact CD1-CG2 3.83Å; I42-V76 HydrophobicContact CG1-CG2 4.19Å; I42-V76 HydrophobicContact CG2-CG2 3.86Å; I42-F78 HydrophobicContact CB-CE1 4.38Å; I42-F78 HydrophobicContact CD1-CD1 4.19Å; I42-F78 HydrophobicContact CD1-CE1 4.43Å; I42-F78 HydrophobicContact CG2-CD1 4.27Å; I42-F78 HydrophobicContact CG2-CE1 3.56Å; I42-F78 HydrophobicContact CG2-CZ 4.04Å; I42-A89 HydrophobicContact CD1-CB 4.19Å; I42-V92 HydrophobicContact CD1-CG1 4.27Å; I42-V92 HydrophobicContact CD1-CG2 4.43Å
43N95.3Very high92.8Very high46 Ų4654.3 Ų54.325%0.24628%0.282CS..EExtended strand (participates in β ladder)trans-87.4120.1173.1-169.2-93.1000109.3G28 V29 S48 D50G28-N43 CarbonylContact C-O 3.54Å; G28-N43 WeakPolarHBondContact CA-O 3.02Å; V29-N43 PolarHBondContact N-O 2.88Å; V29-N43 PolarHBondContact O-N 2.78Å; N43-S48 PolarHBondContact ND2-O 3.37Å; N43-D50 PolarHBondContact ND2-OD1 2.88Å
44R92.5Very high92.8Very high19 Ų1955.9 Ų55.97%0.07229%0.289CS..EExtended strand (participates in β ladder)trans-72.3127.5176.3179.2166.769.1176.1-6.1109.7E23 V26 D46 T47 S48 T49E23-R44 IonicContact OE1-CZ 3.31Å; E23-R44 IonicContact OE1-NH1 3.89Å; E23-R44 PolarHBondContact OE1-NH1 3.31Å; E23-R44 IonicContact OE2-CZ 3.29Å; E23-R44 IonicContact OE2-NH1 3.99Å; E23-R44 PolarHBondContact OE2-NH1 3.32Å; V26-R44 HydrophobicContact CG1-CG 3.62Å; R44-D46 VanDerWaalsContact C-N 3.28Å; R44-D46 HydrophobicContact CG-CB 4.08Å; R44-D46 PolarHBondContact O-N 3.49Å; R44-T47 VanDerWaalsContact CZ-CG2 3.45Å; R44-T47 PolarHBondContact NE-OG1 3.45Å; R44-T47 PolarHBondContact NH2-OG1 3.47Å; R44-S48 WeakPolarHBondContact O-CA 3.38Å; R44-S48 PolarHBondContact O-N 2.72Å; R44-T49 PolarHBondContact N-O 3.3Å; R44-T49 PolarHBondContact NE-OG1 2.78Å; R44-T49 PolarHBondContact NH2-OG1 2.8Å
45Q86.3Confident92.7Very high107 Ų10756 Ų5650%0.529%0.288SS..THydrogen-bonded Turntrans-68.5-27.4-179.5-72.5-173.3-11.800113.2K27 V29K27-Q45 PolarHBondContact O-N 3.44Å; V29-Q45 HydrophobicContact CG2-CG 4.23Å
46D86.5Confident92.7Very high137 Ų13758.5 Ų58.573%0.73331%0.306SS*.THydrogen-bonded Turntrans-73.2-54.5-175.8-166.739.6000112.8R44R44-D46 VanDerWaalsContact C-N 3.28Å; R44-D46 HydrophobicContact CG-CB 4.08Å; R44-D46 PolarHBondContact O-N 3.49Å
47T86.3Confident92.7Very high63 Ų6349.5 Ų49.539%0.38727%0.269SS..THydrogen-bonded Turntrans-108.82.8-177.472.60000114.3R44 T49R44-T47 VanDerWaalsContact CZ-CG2 3.45Å; R44-T47 PolarHBondContact NE-OG1 3.45Å; R44-T47 PolarHBondContact NH2-OG1 3.47Å; T47-T49 PolarHBondContact O-N 2.83Å; T47-T49 VanDerWaalsContact O-N 3.1Å; T47-T49 WeakPolarHBondContact OG1-CG2 3.38Å; T47-T49 PolarHBondContact OG1-N 2.98Å; T47-T49 PolarHBondContact OG1-OG1 3.39Å
48S87.8Confident92.7Very high88 Ų8847.4 Ų47.462%0.61525%0.252SS*.  trans55.623.7-175-59.80000114.8N43 R44N43-S48 PolarHBondContact ND2-O 3.37Å; R44-S48 WeakPolarHBondContact O-CA 3.38Å; R44-S48 PolarHBondContact O-N 2.72Å
49T91.7Very high92.5Very high54 Ų5450 Ų5033%0.33127%0.27SS..PPolyproline II helixtrans-85.1147175.548.50000111.1R44 T47R44-T49 PolarHBondContact N-O 3.3Å; R44-T49 PolarHBondContact NE-OG1 2.78Å; R44-T49 PolarHBondContact NH2-OG1 2.8Å; T47-T49 PolarHBondContact O-N 2.83Å; T47-T49 VanDerWaalsContact O-N 3.1Å; T47-T49 WeakPolarHBondContact OG1-CG2 3.38Å; T47-T49 PolarHBondContact OG1-N 2.98Å; T47-T49 PolarHBondContact OG1-OG1 3.39Å
50D94.1Very high92.1Very high68 Ų6852.2 Ų52.236%0.36428%0.278SS..EExtended strand (participates in β ladder)trans-88.7119.3175.8-72.6-16.7000109.4K31 F41 N43K31-D50 IonicContact NZ-OD1 3.55Å; K31-D50 IonicContact NZ-OD2 2.68Å; K31-D50 PolarHBondContact NZ-OD2 2.83Å; F41-D50 HydrophobicContact CD1-CB 4.08Å; N43-D50 PolarHBondContact ND2-OD1 2.88Å
51I94.3Very high91.8Very high0 Ų053.7 Ų53.70%029%0.286CS..EExtended strand (participates in β ladder)trans-101.1133179.8-53-61.9000109.1F41 I42 F78 D87 A89F41-I51 VanDerWaalsContact CA-O 3.31Å; F41-I51 WeakPolarHBondContact CA-O 3.33Å; I42-I51 PolarHBondContact N-O 2.7Å; I42-I51 PolarHBondContact O-N 3.16Å; I51-F78 HydrophobicContact CB-CE2 4.17Å; I51-F78 HydrophobicContact CB-CZ 4.43Å; I51-F78 HydrophobicContact CG1-CE2 3.99Å; I51-F78 HydrophobicContact CG1-CZ 4.11Å; I51-F78 HydrophobicContact CG2-CE2 3.94Å; I51-D87 HydrophobicContact CD1-CB 3.61Å; I51-A89 HydrophobicContact CG2-CB 3.89Å
52F95.3Very high91.4Very high48 Ų4852.1 Ų52.121%0.21128%0.28CS..EExtended strand (participates in β ladder)trans-71.8134.7177.1175-108.3000110.6Y39 F41 H54 D87 E88 A89Y39-F52 HydrophobicContact CD2-CE2 4.05Å; Y39-F52 HydrophobicContact CG-CE2 4.2Å; F41-F52 HydrophobicContact CE1-CB 4.26Å; F41-F52 HydrophobicContact CE1-CD2 4.43Å; F41-F52 HydrophobicContact CE2-CD2 4.39Å; F41-F52 HydrophobicContact CZ-CD2 4.11Å; F52-H54 HydrophobicContact CE1-CB 4.09Å; F52-H54 HydrophobicContact CZ-CB 4.27Å; F52-D87 PolarHBondContact N-O 3.21Å; F52-E88 HydrophobicContact CD1-CB 4.31Å; F52-E88 HydrophobicContact CD1-CG 3.82Å; F52-E88 HydrophobicContact CE1-CG 4.47Å; F52-E88 CarbonylContact O-C 3.47Å; F52-E88 WeakPolarHBondContact O-CA 3.49Å; F52-A89 PolarHBondContact O-N 3.47Å
53V94.9Very high90.9Very high0 Ų056.5 Ų56.50%031%0.308CS..EExtended strand (participates in β ladder)trans-127.7131.7174.258.20000111.1F33 Y39 G40 I42 L70 A89 V92F33-V53 HydrophobicContact CD2-CG1 4.47Å; Y39-V53 CarbonylContact C-O 3.5Å; Y39-V53 VanDerWaalsContact CA-O 3.25Å; Y39-V53 WeakPolarHBondContact CA-O 3.44Å; Y39-V53 WeakPolarHBondContact CB-O 3.47Å; G40-V53 PolarHBondContact N-O 3.34Å; G40-V53 WeakPolarHBondContact O-CG1 3.26Å; G40-V53 PolarHBondContact O-N 3.09Å; I42-V53 HydrophobicContact CD1-CB 3.89Å; I42-V53 HydrophobicContact CD1-CG1 3.98Å; I42-V53 HydrophobicContact CD1-CG2 4.14Å; I42-V53 HydrophobicContact CG1-CB 4.29Å; I42-V53 HydrophobicContact CG1-CG1 3.88Å; V53-L70 HydrophobicContact CG1-CD1 4.06Å; V53-L70 HydrophobicContact CG2-CD1 4Å; V53-A89 HydrophobicContact CB-CB 4.14Å; V53-A89 HydrophobicContact CG2-CB 4.35Å; V53-V92 HydrophobicContact CG2-CG2 3.85Å
54H94.8Very high90.3Very high54 Ų5460.4 Ų60.425%0.2533%0.325CS..EExtended strand (participates in β ladder)trans-107.6151.1171.7-172.5-118.3000110.9G38 F52 S56 A57G38-H54 PolarHBondContact O-CD2 2.81Å; F52-H54 HydrophobicContact CE1-CB 4.09Å; F52-H54 HydrophobicContact CZ-CB 4.27Å; H54-S56 WeakPolarHBondContact ND1-CB 3.04Å; H54-S56 PolarHBondContact ND1-N 3.23Å; H54-S56 PolarHBondContact ND1-OG 2.74Å; H54-S56 PolarHBondContact O-N 3.02Å; H54-S56 VanDerWaalsContact O-N 3.09Å; H54-A57 WeakPolarHBondContact O-CB 3.41Å; H54-A57 PolarHBondContact O-N 2.89Å
55Q93.2Very high90Very high70 Ų7060.6 Ų60.633%0.32733%0.326SS..G310 helixtrans-56.9-27.5179.162.6175.7-16.500113.1F33 G38 A57 I58 R68F33-Q55 HydrophobicContact CZ-CB 4.22Å; G38-Q55 VanDerWaalsContact O-CB 3.31Å; G38-Q55 WeakPolarHBondContact O-CB 3.34Å; G38-Q55 WeakPolarHBondContact O-CG 3.3Å; G38-Q55 PolarHBondContact O-N 2.78Å; Q55-A57 VanDerWaalsContact C-N 3.29Å; Q55-A57 PolarHBondContact O-N 2.78Å; Q55-I58 PolarHBondContact O-N 2.93Å; Q55-R68 HydrophobicContact CB-CB 4.24Å; Q55-R68 WeakPolarHBondContact O-CD 3.46Å
56S92.2Very high89.8Confident72 Ų7260.6 Ų60.650%0.50333%0.329SS..G310 helixtrans-68.6-28.4176.762.30000112.7H54 I58H54-S56 WeakPolarHBondContact ND1-CB 3.04Å; H54-S56 PolarHBondContact ND1-N 3.23Å; H54-S56 PolarHBondContact ND1-OG 2.74Å; H54-S56 PolarHBondContact O-N 3.02Å; H54-S56 VanDerWaalsContact O-N 3.09Å; S56-I58 VanDerWaalsContact C-N 3.25Å; S56-I58 PolarHBondContact O-N 3.47Å
57A92.8Very high89.8Confident11 Ų1157.6 Ų57.69%0.09131%0.311CS..G310 helixtrans-74.8-14.817900000113.1H54 Q55 S59 A89 E91 V92H54-A57 WeakPolarHBondContact O-CB 3.41Å; H54-A57 PolarHBondContact O-N 2.89Å; Q55-A57 VanDerWaalsContact C-N 3.29Å; Q55-A57 PolarHBondContact O-N 2.78Å; A57-S59 PolarHBondContact O-N 3.13Å; A57-S59 VanDerWaalsContact O-N 3.09Å; A57-A89 WeakPolarHBondContact CB-O 3.32Å; A57-E91 CarbonylContact O-C 3.54Å; A57-E91 VanDerWaalsContact O-CA 3.3Å; A57-E91 WeakPolarHBondContact O-CA 3.43Å; A57-E91 PolarHBondContact O-N 2.68Å; A57-V92 HydrophobicContact CB-CG2 4.28Å; A57-V92 PolarHBondContact O-N 2.85Å
58I93Very high90Very high0 Ų060 Ų600%031%0.313CS..BIsolated β-bridgetrans-74.9101.1178.9-56.8171.5000108.8F33 Q55 S56 R68 L70 V92 V100F33-I58 HydrophobicContact CE2-CD1 4.23Å; F33-I58 HydrophobicContact CZ-CD1 4.26Å; Q55-I58 PolarHBondContact O-N 2.93Å; S56-I58 VanDerWaalsContact C-N 3.25Å; S56-I58 PolarHBondContact O-N 3.47Å; I58-R68 HydrophobicContact CB-CB 4.22Å; I58-R68 HydrophobicContact CD1-CB 4.02Å; I58-R68 HydrophobicContact CG2-CB 4.48Å; I58-R68 PolarHBondContact O-NH1 3.43Å; I58-L70 HydrophobicContact CD1-CD1 4.43Å; I58-L70 HydrophobicContact CD1-CD2 4Å; I58-L70 HydrophobicContact CD1-CG 3.82Å; I58-L70 HydrophobicContact CG1-CD2 4.26Å; I58-L70 HydrophobicContact CG1-CG 4.39Å; I58-V92 HydrophobicContact CG1-CB 4.45Å; I58-V100 HydrophobicContact CG2-CG2 3.99Å
59S89Confident90.3Very high58 Ų5855.8 Ų55.841%0.40628%0.284SS..  trans-73.2-46-178.6-73.50000112.2A57 E91 V92A57-S59 PolarHBondContact O-N 3.13Å; A57-S59 VanDerWaalsContact O-N 3.09Å; S59-E91 WeakPolarHBondContact OG-CA 3.44Å; S59-V92 PolarHBondContact N-O 2.79Å; S59-V92 VanDerWaalsContact N-O 3.16Å
60R86.9Confident90.4Very high141 Ų14153.2 Ų53.253%0.53227%0.268SS..SBendtrans-110.884.7-175.3-64.7-175.6-177.8-160.91.6111.6T93 G97 P99 V100R60-T93 HydrophobicContact CB-CG2 4.08Å; R60-T93 HydrophobicContact CG-CG2 3.83Å; R60-G97 WeakPolarHBondContact CD-O 3.31Å; R60-G97 PolarHBondContact NE-O 2.93Å; R60-G97 PolarHBondContact NH1-O 3.07Å; R60-P99 WeakPolarHBondContact O-CA 3.25Å; R60-V100 PolarHBondContact O-N 2.87Å
61N89.3Confident90.4Very high31 Ų3153.4 Ų53.417%0.16627%0.266CS..  trans-75.7149.9175.7177.360.4000112.8K65 Q67 R68N61-K65 PolarHBondContact ND2-O 3.29Å; N61-K65 VanDerWaalsContact ND2-O 3.12Å; N61-Q67 PolarHBondContact OD1-O 2.94Å; N61-R68 HydrophobicContact CB-CG 4.07Å; N61-R68 WeakPolarHBondContact OD1-CA 3.46Å
62N88.4Confident90.4Very high27 Ų2760.1 Ų60.114%0.14430%0.298CS..  trans-56.6121.4170.8-167-27.8000110.9E64 K65 V100 K101N62-E64 PolarHBondContact O-N 3.1Å; N62-E64 VanDerWaalsContact O-N 3.1Å; N62-E64 WeakPolarHBondContact OD1-CB 3.26Å; N62-E64 PolarHBondContact OD1-N 3.38Å; N62-K65 HydrophobicContact CB-CB 4.08Å; N62-K65 HydrophobicContact CB-CG 3.85Å; N62-K65 PolarHBondContact O-N 3.5Å; N62-V100 VanDerWaalsContact CB-O 3.26Å; N62-V100 WeakPolarHBondContact CB-O 3.22Å; N62-K101 PolarHBondContact ND2-O 2.79Å
63P85.1Confident90.3Very high92 Ų9260.4 Ų60.460%0.59732%0.315SS*.THydrogen-bonded Turntrans-61-19.9177.725.8-35.9000113.4R109P63-R109 WeakPolarHBondContact O-CD 3.11Å
64E82.1Confident90.3Very high128 Ų12860.9 Ų60.960%0.59832%0.317SS*.THydrogen-bonded Turntrans-82.8-11.5176.4-56.9-166143.600113.3N62 L108 R109N62-E64 PolarHBondContact O-N 3.1Å; N62-E64 VanDerWaalsContact O-N 3.1Å; N62-E64 WeakPolarHBondContact OD1-CB 3.26Å; N62-E64 PolarHBondContact OD1-N 3.38Å; E64-L108 CarbonylContact O-C 3.41Å; E64-L108 VanDerWaalsContact O-CA 3.22Å; E64-L108 WeakPolarHBondContact O-CA 3.43Å; E64-R109 PolarHBondContact O-N 3.14Å
65K85.1Confident90.3Very high23 Ų2361.9 Ų61.910%0.132%0.322CS..BIsolated β-bridgetrans-108.3134.6-176.9-63.4-76.8178.51610110.8N61 N62 S103 A106 A107 L108 R109N61-K65 PolarHBondContact ND2-O 3.29Å; N61-K65 VanDerWaalsContact ND2-O 3.12Å; N62-K65 HydrophobicContact CB-CB 4.08Å; N62-K65 HydrophobicContact CB-CG 3.85Å; N62-K65 PolarHBondContact O-N 3.5Å; K65-S103 PolarHBondContact NZ-O 2.94Å; K65-A106 HydrophobicContact CD-CB 3.99Å; K65-A106 WeakPolarHBondContact CD-O 3.38Å; K65-A106 PolarHBondContact NZ-O 3.22Å; K65-A107 WeakPolarHBondContact CA-O 3.49Å; K65-L108 HydrophobicContact CD-CD2 3.87Å; K65-R109 WeakPolarHBondContact O-CG 3.35Å; K65-R109 PolarHBondContact O-NE 3.3Å; K65-R109 VanDerWaalsContact O-NE 3.14Å
66L82.4Confident90.4Very high107 Ų10758.6 Ų58.656%0.5631%0.306SS*.SBendtrans-71.9-37.1-179.5-171.269.5000110.8A107 R109L66-A107 HydrophobicContact CB-CB 4.43Å; L66-A107 PolarHBondContact N-O 2.95Å; L66-R109 HydrophobicContact CB-CG 4.05Å; L66-R109 HydrophobicContact CD1-CG 4Å
67Q86.5Confident90.5Very high75 Ų7556.4 Ų56.435%0.3529%0.288SS..SBendtrans-106.6141.3-175-61.3175.6-74.700111N61 S69 A106N61-Q67 PolarHBondContact OD1-O 2.94Å; Q67-S69 PolarHBondContact O-N 2.76Å; Q67-A106 HydrophobicContact CB-CB 4.47Å
68R92.2Very high90.6Very high112 Ų11255.9 Ų55.942%0.42328%0.284SS..  trans-69.6117.4171.3-57.1-172.9-177.8-158.96.2108.5Q55 I58 N61Q55-R68 HydrophobicContact CB-CB 4.24Å; Q55-R68 WeakPolarHBondContact O-CD 3.46Å; I58-R68 HydrophobicContact CB-CB 4.22Å; I58-R68 HydrophobicContact CD1-CB 4.02Å; I58-R68 HydrophobicContact CG2-CB 4.48Å; I58-R68 PolarHBondContact O-NH1 3.43Å; N61-R68 HydrophobicContact CB-CG 4.07Å; N61-R68 WeakPolarHBondContact OD1-CA 3.46Å
69S93Very high90.6Very high0 Ų058 Ų580%029%0.292CS..  trans-151.4164.2-177.958.90000110.1F33 Q67 V100 G102 S103 A106F33-S69 VanDerWaalsContact CE1-CA 3.48Å; Q67-S69 PolarHBondContact O-N 2.76Å; S69-V100 WeakPolarHBondContact O-CG2 3.22Å; S69-G102 VanDerWaalsContact O-CA 3.28Å; S69-G102 WeakPolarHBondContact O-CA 3.45Å; S69-S103 PolarHBondContact OG-N 3.5Å; S69-A106 WeakPolarHBondContact OG-CB 3.41Å
70L94.2Very high90.8Very high0 Ų055.3 Ų55.30%027%0.273CS..  trans-119.3148.4176-60.9175.4000109.5V30 F33 I42 V53 I58 V76 V92 V100 S103V30-L70 HydrophobicContact CG1-CB 3.96Å; V30-L70 HydrophobicContact CG1-CD1 4.5Å; V30-L70 HydrophobicContact CG2-CB 3.99Å; V30-L70 HydrophobicContact CG2-CD1 4Å; V30-L70 HydrophobicContact CG2-CG 4.47Å; F33-L70 HydrophobicContact CB-CB 4.14Å; F33-L70 HydrophobicContact CD2-CB 4.09Å; F33-L70 HydrophobicContact CD2-CD1 4.14Å; F33-L70 HydrophobicContact CD2-CG 4.16Å; F33-L70 HydrophobicContact CE2-CG 4.46Å; F33-L70 HydrophobicContact CG-CB 4.11Å; I42-L70 HydrophobicContact CD1-CD1 4.29Å; V53-L70 HydrophobicContact CG1-CD1 4.06Å; V53-L70 HydrophobicContact CG2-CD1 4Å; I58-L70 HydrophobicContact CD1-CD1 4.43Å; I58-L70 HydrophobicContact CD1-CD2 4Å; I58-L70 HydrophobicContact CD1-CG 3.82Å; I58-L70 HydrophobicContact CG1-CD2 4.26Å; I58-L70 HydrophobicContact CG1-CG 4.39Å; L70-V76 HydrophobicContact CD2-CG1 4.37Å; L70-V92 HydrophobicContact CD1-CG1 4.34Å; L70-V92 HydrophobicContact CD2-CG1 4.19Å; L70-V100 HydrophobicContact CD2-CB 3.98Å; L70-V100 HydrophobicContact CD2-CG1 3.73Å; L70-V100 HydrophobicContact CD2-CG2 4.09Å; L70-S103 WeakPolarHBondContact O-CB 3.36Å
71Q93.7Very high91.1Very high72 Ų7248.8 Ų48.834%0.33625%0.249SC..  trans-84.8139171.5179.3177.4-17.600109.7V30 G73 E74V30-Q71 VanDerWaalsContact CB-O 3.26Å; V30-Q71 WeakPolarHBondContact CB-O 3.45Å; V30-Q71 WeakPolarHBondContact CG1-O 3.14Å; Q71-G73 PolarHBondContact O-N 2.8Å; Q71-E74 HydrophobicContact CB-CB 4.03Å; Q71-E74 VanDerWaalsContact CB-OE2 3.32Å; Q71-E74 WeakPolarHBondContact CB-OE2 3.33Å; Q71-E74 PolarHBondContact N-OE2 3.22Å; Q71-E74 WeakPolarHBondContact O-CB 3.15Å; Q71-E74 PolarHBondContact O-N 2.85Å
72E94.2Very high91.1Very high142 Ų14252.6 Ų52.666%0.66427%0.265SS*.THydrogen-bonded Turntrans-63.6134.1172.6-175178.3162.700110.5K31 E74K31-E72 WeakPolarHBondContact O-CG 3.44Å; E72-E74 VanDerWaalsContact C-N 3.25Å; E72-E74 PolarHBondContact O-N 3.34Å
73G94.1Very high91.1Very high54 Ų5451.9 Ų51.956%0.55727%0.265SS*.THydrogen-bonded Turntrans75.37.4-175.200000114.8V30 Q71V30-G73 PolarHBondContact O-N 2.97Å; Q71-G73 PolarHBondContact O-N 2.8Å
74E94.1Very high91.1Very high10 Ų1054.5 Ų54.55%0.04727%0.274CS..  trans-75.3135.6175-170.8177.1178.500111V29 V30 Q71 E72 V76 V100 K101V29-E74 WeakPolarHBondContact CA-O 3.24Å; V30-E74 HydrophobicContact CG2-CB 4.26Å; V30-E74 WeakPolarHBondContact CG2-O 3.14Å; V30-E74 PolarHBondContact N-O 3.11Å; Q71-E74 HydrophobicContact CB-CB 4.03Å; Q71-E74 VanDerWaalsContact CB-OE2 3.32Å; Q71-E74 WeakPolarHBondContact CB-OE2 3.33Å; Q71-E74 PolarHBondContact N-OE2 3.22Å; Q71-E74 WeakPolarHBondContact O-CB 3.15Å; Q71-E74 PolarHBondContact O-N 2.85Å; E72-E74 VanDerWaalsContact C-N 3.25Å; E72-E74 PolarHBondContact O-N 3.34Å; E74-V76 HydrophobicContact CG-CG1 4.2Å; E74-V100 WeakPolarHBondContact OE1-CA 3.5Å; E74-K101 HydrophobicContact CG-CD 4.45Å; E74-K101 PolarHBondContact OE1-N 3.06Å
75E94.9Very high91.2Very high75 Ų7557.7 Ų57.735%0.3529%0.286SS..EExtended strand (participates in β ladder)trans-78.4130.5169.2-173.2174.512700109.4G28 P95G28-E75 WeakPolarHBondContact O-CA 3.38Å; E75-P95 WeakPolarHBondContact O-CD 3.43Å
76V95.1Very high91.4Very high0 Ų058.4 Ų58.40%030%0.3CS..EExtended strand (participates in β ladder)trans-136.7151.9-176.6-660000111.3K27 G28 V30 I42 L70 E74 F78 V92 T93K27-V76 WeakPolarHBondContact CA-O 3.38Å; G28-V76 PolarHBondContact N-O 3.39Å; G28-V76 PolarHBondContact O-N 2.71Å; V30-V76 HydrophobicContact CG2-CG1 3.88Å; V30-V76 HydrophobicContact CG2-CG2 3.92Å; I42-V76 HydrophobicContact CD1-CG2 3.83Å; I42-V76 HydrophobicContact CG1-CG2 4.19Å; I42-V76 HydrophobicContact CG2-CG2 3.86Å; L70-V76 HydrophobicContact CD2-CG1 4.37Å; E74-V76 HydrophobicContact CG-CG1 4.2Å; V76-F78 HydrophobicContact CG2-CD1 4.22Å; V76-V92 HydrophobicContact CB-CG1 4.05Å; V76-V92 HydrophobicContact CG1-CG1 4.35Å; V76-V92 HydrophobicContact CG2-CG1 4.32Å; V76-T93 CarbonylContact C-O 3.49Å; V76-T93 WeakPolarHBondContact CA-O 3.26Å; V76-T93 WeakPolarHBondContact CB-O 3.15Å
77E95.1Very high91.8Very high26 Ų2656.3 Ų56.312%0.12129%0.289CS..EExtended strand (participates in β ladder)trans-110.9130.7173.4-73.5175.6-172.800109.5V26 K27 T93 G96V26-E77 WeakPolarHBondContact O-CA 3.38Å; K27-E77 VanDerWaalsContact CE-OE1 3.28Å; K27-E77 WeakPolarHBondContact CE-OE1 3.46Å; K27-E77 HydrophobicContact CG-CG 3.94Å; K27-E77 IonicContact NZ-OE1 2.7Å; E77-T93 PolarHBondContact N-O 3.42Å; E77-T93 PolarHBondContact O-N 3.49Å; E77-T93 PolarHBondContact O-OG1 2.77Å; E77-G96 VanDerWaalsContact CD-N 3.32Å; E77-G96 PolarHBondContact OE1-N 2.88Å; E77-G96 VanDerWaalsContact OE1-N 3.07Å; E77-G96 PolarHBondContact OE2-N 2.94Å
78F94.4Very high92.2Very high1 Ų153.6 Ų53.60%0.00428%0.276CS..EExtended strand (participates in β ladder)trans-150166-175.861.2-83.5000112R25 V26 I42 I51 V76 V80 A89 V92R25-F78 CarbonylContact C-O 3.57Å; R25-F78 WeakPolarHBondContact CA-O 3.41Å; R25-F78 PolarHBondContact N-O 3.49Å; V26-F78 HydrophobicContact CB-CE2 4.33Å; V26-F78 HydrophobicContact CB-CZ 4.29Å; V26-F78 HydrophobicContact CG1-CE1 4.42Å; V26-F78 HydrophobicContact CG1-CE2 4.39Å; V26-F78 HydrophobicContact CG1-CZ 3.99Å; V26-F78 PolarHBondContact N-O 2.99Å; V26-F78 WeakPolarHBondContact O-CD1 3.38Å; V26-F78 PolarHBondContact O-N 3.09Å; I42-F78 HydrophobicContact CB-CE1 4.38Å; I42-F78 HydrophobicContact CD1-CD1 4.19Å; I42-F78 HydrophobicContact CD1-CE1 4.43Å; I42-F78 HydrophobicContact CG2-CD1 4.27Å; I42-F78 HydrophobicContact CG2-CE1 3.56Å; I42-F78 HydrophobicContact CG2-CZ 4.04Å; I51-F78 HydrophobicContact CB-CE2 4.17Å; I51-F78 HydrophobicContact CB-CZ 4.43Å; I51-F78 HydrophobicContact CG1-CE2 3.99Å; I51-F78 HydrophobicContact CG1-CZ 4.11Å; I51-F78 HydrophobicContact CG2-CE2 3.94Å; V76-F78 HydrophobicContact CG2-CD1 4.22Å; F78-V80 HydrophobicContact CD2-CG2 4.28Å; F78-V80 HydrophobicContact CE2-CG2 3.79Å; F78-A89 HydrophobicContact CB-CB 4.15Å; F78-A89 HydrophobicContact CD2-CB 3.61Å; F78-A89 HydrophobicContact CE2-CB 4.27Å; F78-A89 HydrophobicContact CG-CB 4.02Å; F78-V92 HydrophobicContact CB-CB 4.38Å; F78-V92 HydrophobicContact CB-CG1 4.47Å; F78-V92 HydrophobicContact CB-CG2 3.89Å
79Y93.6Very high92.3Very high45 Ų4548.2 Ų48.218%0.17626%0.256CS..EExtended strand (participates in β ladder)trans-99.2136.8172.4-62.4-107.3000108.6V21 E23 E24 R25 A89 S90 E91V21-Y79 HydrophobicContact CG1-CD1 4.09Å; E23-Y79 CarbonylContact O-C 3.55Å; E23-Y79 WeakPolarHBondContact O-CA 3.28Å; E24-Y79 HydrophobicContact CB-CD1 3.88Å; E24-Y79 HydrophobicContact CB-CE1 3.87Å; E24-Y79 HydrophobicContact CG-CD1 3.89Å; E24-Y79 HydrophobicContact CG-CE1 3.36Å; R25-Y79 HydrophobicContact CG-CE1 4.4Å; R25-Y79 HydrophobicContact CG-CE2 4.36Å; R25-Y79 PolarHBondContact NE-OH 3.14Å; Y79-A89 CarbonylContact O-C 3.5Å; Y79-A89 WeakPolarHBondContact O-CA 3.37Å; Y79-S90 PolarHBondContact N-O 3.07Å; Y79-S90 PolarHBondContact O-N 2.88Å; Y79-E91 HydrophobicContact CD2-CB 3.69Å; Y79-E91 HydrophobicContact CE2-CB 3.89Å
80V93.5Very high92.3Very high1 Ų150.2 Ų50.21%0.00627%0.27CS..EExtended strand (participates in β ladder)trans-88121.5173.9-176.30000107.7M22 E23 V26 F78 D87M22-V80 HydrophobicContact CB-CG1 4.42Å; M22-V80 PolarHBondContact N-O 2.97Å; E23-V80 HydrophobicContact CB-CB 4.05Å; E23-V80 HydrophobicContact CB-CG2 4.14Å; E23-V80 PolarHBondContact N-O 3.1Å; E23-V80 PolarHBondContact O-N 3.12Å; V26-V80 HydrophobicContact CB-CG2 4.29Å; V26-V80 HydrophobicContact CG2-CG2 3.87Å; F78-V80 HydrophobicContact CD2-CG2 4.28Å; F78-V80 HydrophobicContact CE2-CG2 3.79Å; V80-D87 HydrophobicContact CG1-CB 4.02Å
81V92.3Very high92.2Very high4 Ų455 Ų552%0.02429%0.292CS..EExtended strand (participates in β ladder)trans-120.8149.6175.7-60.40000110.3R19 K20 V21 G83 E88R19-V81 HydrophobicContact CB-CB 4.04Å; R19-V81 HydrophobicContact CB-CG1 4.5Å; R19-V81 HydrophobicContact CB-CG2 4.37Å; K20-V81 WeakPolarHBondContact O-CA 3.49Å; V21-V81 HydrophobicContact CG2-CG1 4.03Å; V81-G83 PolarHBondContact O-N 3.24Å; V81-E88 HydrophobicContact CG2-CB 4.07Å; V81-E88 HydrophobicContact CG2-CG 4.42Å; V81-E88 VanDerWaalsContact CG2-O 3.26Å; V81-E88 WeakPolarHBondContact CG2-O 3.35Å; V81-E88 PolarHBondContact N-O 2.92Å; V81-E88 PolarHBondContact O-N 3.3Å
82E90.2Very high92.3Very high110 Ų11051.6 Ų51.651%0.51428%0.276SS..EExtended strand (participates in β ladder)trans-70.5116.9172-162174.217100109.9K20 M22K20-E82 PolarHBondContact O-N 3.16Å; M22-E82 HydrophobicContact CE-CB 3.63Å; M22-E82 HydrophobicContact CE-CG 3.67Å; M22-E82 HydrophobicContact SD-CB 4.29Å
83G86.9Confident92.3Very high13 Ų1345.8 Ų45.813%0.13425%0.25CS..EExtended strand (participates in β ladder)trans-109168.8175.700000112.5V81 K85 G86V81-G83 PolarHBondContact O-N 3.24Å; G83-K85 PolarHBondContact O-N 2.94Å; G83-K85 VanDerWaalsContact O-N 3.11Å; G83-G86 CarbonylContact C-O 3.56Å; G83-G86 VanDerWaalsContact CA-O 3.24Å; G83-G86 WeakPolarHBondContact CA-O 3.31Å; G83-G86 PolarHBondContact N-O 2.86Å; G83-G86 PolarHBondContact O-N 2.8Å
84D84.8Confident92.2Very high147 Ų14743.2 Ų43.279%0.78622%0.224SC*.THydrogen-bonded Turntrans-62.5-22.3-178.8-56.6-67.2000113.4R19R19-D84 IonicContact NH2-OD2 3.91Å
85K84.8Confident92.1Very high195 Ų19545.2 Ų45.285%0.84824%0.238SC*.THydrogen-bonded Turntrans-11317.9-176.3-62.6-178.4-178.81790112.8G83G83-K85 PolarHBondContact O-N 2.94Å; G83-K85 VanDerWaalsContact O-N 3.11Å
86G88.7Confident91.9Very high38 Ų3845 Ų4539%0.39226%0.256SS..EExtended strand (participates in β ladder)trans103.1-159.8-171.100000112G83 E88G83-G86 CarbonylContact C-O 3.56Å; G83-G86 VanDerWaalsContact CA-O 3.24Å; G83-G86 WeakPolarHBondContact CA-O 3.31Å; G83-G86 PolarHBondContact N-O 2.86Å; G83-G86 PolarHBondContact O-N 2.8Å; G86-E88 PolarHBondContact O-N 3.01Å
87D92.3Very high91.6Very high63 Ų6345.6 Ų45.634%0.33726%0.262SS..EExtended strand (participates in β ladder)trans-63.8124.7-172.9-57.3-17.5000111.9I51 F52 V80I51-D87 HydrophobicContact CD1-CB 3.61Å; F52-D87 PolarHBondContact N-O 3.21Å; V80-D87 HydrophobicContact CG1-CB 4.02Å
88E94.1Very high91.4Very high17 Ų1750.4 Ų50.48%0.07928%0.284CS..EExtended strand (participates in β ladder)trans-118.2142.1179.7-179.9171167.100110.3R19 F52 V81 G86R19-E88 IonicContact CZ-OE1 3.83Å; R19-E88 IonicContact CZ-OE2 3.8Å; R19-E88 VanDerWaalsContact CZ-OE2 3.31Å; R19-E88 IonicContact NH1-OE1 2.85Å; R19-E88 PolarHBondContact NH1-OE1 3.5Å; R19-E88 IonicContact NH1-OE2 2.8Å; R19-E88 PolarHBondContact NH1-OE2 2.88Å; R19-E88 IonicContact NH2-OE2 2.68Å; R19-E88 PolarHBondContact NH2-OE2 3.07Å; F52-E88 HydrophobicContact CD1-CB 4.31Å; F52-E88 HydrophobicContact CD1-CG 3.82Å; F52-E88 HydrophobicContact CE1-CG 4.47Å; F52-E88 CarbonylContact O-C 3.47Å; F52-E88 WeakPolarHBondContact O-CA 3.49Å; V81-E88 HydrophobicContact CG2-CB 4.07Å; V81-E88 HydrophobicContact CG2-CG 4.42Å; V81-E88 VanDerWaalsContact CG2-O 3.26Å; V81-E88 WeakPolarHBondContact CG2-O 3.35Å; V81-E88 PolarHBondContact N-O 2.92Å; V81-E88 PolarHBondContact O-N 3.3Å; G86-E88 PolarHBondContact O-N 3.01Å
89A93.9Very high91.3Very high0 Ų053.8 Ų53.80%031%0.307CS..EExtended strand (participates in β ladder)trans-81.7131174.300000109.8I42 I51 F52 V53 A57 F78 Y79 V92I42-A89 HydrophobicContact CD1-CB 4.19Å; I51-A89 HydrophobicContact CG2-CB 3.89Å; F52-A89 PolarHBondContact O-N 3.47Å; V53-A89 HydrophobicContact CB-CB 4.14Å; V53-A89 HydrophobicContact CG2-CB 4.35Å; A57-A89 WeakPolarHBondContact CB-O 3.32Å; F78-A89 HydrophobicContact CB-CB 4.15Å; F78-A89 HydrophobicContact CD2-CB 3.61Å; F78-A89 HydrophobicContact CE2-CB 4.27Å; F78-A89 HydrophobicContact CG-CB 4.02Å; Y79-A89 CarbonylContact O-C 3.5Å; Y79-A89 WeakPolarHBondContact O-CA 3.37Å; A89-V92 HydrophobicContact CB-CG2 3.85Å
90S93.4Very high91.3Very high41 Ų4151.7 Ų51.729%0.28730%0.299SS..EExtended strand (participates in β ladder)trans-117.8152.9171.4-170.10000110.5Y79 V92Y79-S90 PolarHBondContact N-O 3.07Å; Y79-S90 PolarHBondContact O-N 2.88Å; S90-V92 PolarHBondContact O-N 3.44Å
91E92.8Very high91.2Very high102 Ų10257.9 Ų57.948%0.47733%0.325SS..EExtended strand (participates in β ladder)trans4555-179.7-63.6-158.5-130.400115A57 S59 Y79 T93A57-E91 CarbonylContact O-C 3.54Å; A57-E91 VanDerWaalsContact O-CA 3.3Å; A57-E91 WeakPolarHBondContact O-CA 3.43Å; A57-E91 PolarHBondContact O-N 2.68Å; S59-E91 WeakPolarHBondContact OG-CA 3.44Å; Y79-E91 HydrophobicContact CD2-CB 3.69Å; Y79-E91 HydrophobicContact CE2-CB 3.89Å; E91-T93 PolarHBondContact O-N 3.43Å
92V94.5Very high91.1Very high0 Ų057.9 Ų57.90%033%0.326CS..EExtended strand (participates in β ladder)trans-70.2128.1-179.3-171.80000110.7I42 V53 A57 I58 S59 L70 V76 F78 A89 S90I42-V92 HydrophobicContact CD1-CG1 4.27Å; I42-V92 HydrophobicContact CD1-CG2 4.43Å; V53-V92 HydrophobicContact CG2-CG2 3.85Å; A57-V92 HydrophobicContact CB-CG2 4.28Å; A57-V92 PolarHBondContact O-N 2.85Å; I58-V92 HydrophobicContact CG1-CB 4.45Å; S59-V92 PolarHBondContact N-O 2.79Å; S59-V92 VanDerWaalsContact N-O 3.16Å; L70-V92 HydrophobicContact CD1-CG1 4.34Å; L70-V92 HydrophobicContact CD2-CG1 4.19Å; V76-V92 HydrophobicContact CB-CG1 4.05Å; V76-V92 HydrophobicContact CG1-CG1 4.35Å; V76-V92 HydrophobicContact CG2-CG1 4.32Å; F78-V92 HydrophobicContact CB-CB 4.38Å; F78-V92 HydrophobicContact CB-CG1 4.47Å; F78-V92 HydrophobicContact CB-CG2 3.89Å; A89-V92 HydrophobicContact CB-CG2 3.85Å; S90-V92 PolarHBondContact O-N 3.44Å
93T94.7Very high91.1Very high19 Ų1953 Ų5312%0.11730%0.304CS..EExtended strand (participates in β ladder)trans-136.7165.6178.359.90000111R60 V76 E77 E91R60-T93 HydrophobicContact CB-CG2 4.08Å; R60-T93 HydrophobicContact CG-CG2 3.83Å; V76-T93 CarbonylContact C-O 3.49Å; V76-T93 WeakPolarHBondContact CA-O 3.26Å; V76-T93 WeakPolarHBondContact CB-O 3.15Å; E77-T93 PolarHBondContact N-O 3.42Å; E77-T93 PolarHBondContact O-N 3.49Å; E77-T93 PolarHBondContact O-OG1 2.77Å; E91-T93 PolarHBondContact O-N 3.43Å
94G93.1Very high91.1Very high0 Ų057.4 Ų57.40%033%0.328CS..  trans-71.5176.4169.300000112G96 G97 E98G94-G96 PolarHBondContact O-N 3.17Å; G94-G97 WeakPolarHBondContact O-CA 3.42Å; G94-G97 PolarHBondContact O-N 2.84Å; G94-E98 WeakPolarHBondContact CA-O 3.48Å; G94-E98 PolarHBondContact N-O 2.81Å
95P91.7Very high91.3Very high53 Ų5359.7 Ų59.734%0.34433%0.327SS..G310 helixtrans-58.7134.4179.826.6-34.4000110.6E75 G97 E98E75-P95 WeakPolarHBondContact O-CD 3.43Å; P95-G97 PolarHBondContact O-N 2.75Å; P95-E98 PolarHBondContact O-N 2.72Å
96G89.6Confident91.4Very high70 Ų7050.6 Ų50.672%0.72229%0.288SS*.G310 helixtrans66.317.2-176.100000114.6E77 G94E77-G96 VanDerWaalsContact CD-N 3.32Å; E77-G96 PolarHBondContact OE1-N 2.88Å; E77-G96 VanDerWaalsContact OE1-N 3.07Å; E77-G96 PolarHBondContact OE2-N 2.94Å; G94-G96 PolarHBondContact O-N 3.17Å
97G89.2Confident91.3Very high13 Ų1351 Ų5113%0.13429%0.288CS..G310 helixtrans79.315.2-177.200000114.4R60 G94 P95R60-G97 WeakPolarHBondContact CD-O 3.31Å; R60-G97 PolarHBondContact NE-O 2.93Å; R60-G97 PolarHBondContact NH1-O 3.07Å; G94-G97 WeakPolarHBondContact O-CA 3.42Å; G94-G97 PolarHBondContact O-N 2.84Å; P95-G97 PolarHBondContact O-N 2.75Å
98E91.5Very high90.8Very high126 Ų12653.6 Ų53.659%0.58930%0.301SS*.PPolyproline II helixtrans-60.9156.6173.6-72.6-164.7154.400112.1G94 P95G94-E98 WeakPolarHBondContact CA-O 3.48Å; G94-E98 PolarHBondContact N-O 2.81Å; P95-E98 PolarHBondContact O-N 2.72Å
99P92Very high89.9Confident73 Ų7359 Ų5947%0.47432%0.321SS..PPolyproline II helixtrans-61.8138.4168.227.4-33.8000110.1R60R60-P99 WeakPolarHBondContact O-CA 3.25Å
100V93.6Very high88.6Confident1 Ų162.8 Ų62.81%0.00636%0.36CS..PPolyproline II helixtrans-61.9147.5176.7-58.10000110.2I58 R60 N62 S69 L70 E74 G102I58-V100 HydrophobicContact CG2-CG2 3.99Å; R60-V100 PolarHBondContact O-N 2.87Å; N62-V100 VanDerWaalsContact CB-O 3.26Å; N62-V100 WeakPolarHBondContact CB-O 3.22Å; S69-V100 WeakPolarHBondContact O-CG2 3.22Å; L70-V100 HydrophobicContact CD2-CB 3.98Å; L70-V100 HydrophobicContact CD2-CG1 3.73Å; L70-V100 HydrophobicContact CD2-CG2 4.09Å; E74-V100 WeakPolarHBondContact OE1-CA 3.5Å; V100-G102 VanDerWaalsContact C-N 3.29Å; V100-G102 PolarHBondContact O-N 2.86Å
101K90.6Very high87Confident130 Ų13072.3 Ų72.357%0.56539%0.39SS*.  trans-63.4-40.5176.9-65.4175.4-177.7172.70110.8N62 E74N62-K101 PolarHBondContact ND2-O 2.79Å; E74-K101 HydrophobicContact CG-CD 4.45Å; E74-K101 PolarHBondContact OE1-N 3.06Å
102G89.8Confident85Confident4 Ų471 Ų714%0.04140%0.404CS..  trans78.3160.5-179.200000113.4S69 V100S69-G102 VanDerWaalsContact O-CA 3.28Å; S69-G102 WeakPolarHBondContact O-CA 3.45Å; V100-G102 VanDerWaalsContact C-N 3.29Å; V100-G102 PolarHBondContact O-N 2.86Å
103S90.6Very high83.1Confident8 Ų882.3 Ų82.36%0.05645%0.446CS..  trans-65.2144.3-172.8-173.50000112.2V35 K65 S69 L70 Y105 A106V35-S103 WeakPolarHBondContact CG2-OG 3.18Å; K65-S103 PolarHBondContact NZ-O 2.94Å; S69-S103 PolarHBondContact OG-N 3.5Å; L70-S103 WeakPolarHBondContact O-CB 3.36Å; S103-Y105 PolarHBondContact O-N 3.11Å; S103-Y105 PolarHBondContact OG-N 2.93Å; S103-A106 PolarHBondContact O-N 3.21Å; S103-A106 VanDerWaalsContact O-N 3.11Å
104V87.5Confident80.9Confident105 Ų10586.8 Ų86.864%0.63648%0.479SS*.THydrogen-bonded Turntrans-58.4-27.2168.5-63.60000111.9
105Y88.6Confident78.6Confident195 Ų19592.2 Ų92.277%0.76551%0.514SS*.THydrogen-bonded Turntrans-83.6-11.5179.6-57.6-69.2000114S103S103-Y105 PolarHBondContact O-N 3.11Å; S103-Y105 PolarHBondContact OG-N 2.93Å
106A88Confident76.4Confident4 Ų499.5 Ų99.53%0.03353%0.534CS..SBendtrans-77.5135.2178.400000111.7V35 K65 Q67 S69 S103 L108V35-A106 HydrophobicContact CG1-CB 4.04Å; K65-A106 HydrophobicContact CD-CB 3.99Å; K65-A106 WeakPolarHBondContact CD-O 3.38Å; K65-A106 PolarHBondContact NZ-O 3.22Å; Q67-A106 HydrophobicContact CB-CB 4.47Å; S69-A106 WeakPolarHBondContact OG-CB 3.41Å; S103-A106 PolarHBondContact O-N 3.21Å; S103-A106 VanDerWaalsContact O-N 3.11Å; A106-L108 PolarHBondContact O-N 2.94Å
107A86.1Confident74.3Confident48 Ų48103.2 Ų103.240%0.39754%0.542SS..PPolyproline II helixtrans-60.3136.5-179.600000111.3K65 L66K65-A107 WeakPolarHBondContact CA-O 3.49Å; L66-A107 HydrophobicContact CB-CB 4.43Å; L66-A107 PolarHBondContact N-O 2.95Å
108L82.4Confident71.9Confident116 Ų116110.3 Ų110.361%0.60757%0.57SS**BIsolated β-bridgetrans-73.2140.5173.8-64.7167.8000110E64 K65 A106 G110E64-L108 CarbonylContact O-C 3.41Å; E64-L108 VanDerWaalsContact O-CA 3.22Å; E64-L108 WeakPolarHBondContact O-CA 3.43Å; K65-L108 HydrophobicContact CD-CD2 3.87Å; A106-L108 PolarHBondContact O-N 2.94Å; L108-G110 PolarHBondContact O-N 2.79Å; L108-G110 VanDerWaalsContact O-N 3.07Å
109R75.1Confident69.7Low132 Ų132111.6 Ų111.650%0.49858%0.581SS.*  trans-65.8107.6166.9-71.2-164.5-179.4-155-9107.4P63 E64 K65 L66 R111P63-R109 WeakPolarHBondContact O-CD 3.11Å; E64-R109 PolarHBondContact O-N 3.14Å; K65-R109 WeakPolarHBondContact O-CG 3.35Å; K65-R109 PolarHBondContact O-NE 3.3Å; K65-R109 VanDerWaalsContact O-NE 3.14Å; L66-R109 HydrophobicContact CB-CG 4.05Å; L66-R109 HydrophobicContact CD1-CG 4Å; R109-R111 VanDerWaalsContact C-N 3.28Å; R109-R111 PolarHBondContact O-N 3.01Å
110G65.9Low67.3Low79 Ų79116 Ų11681%0.81460%0.597SS**  trans-60.587.1174.300000111.3L108 G112L108-G110 PolarHBondContact O-N 2.79Å; L108-G110 VanDerWaalsContact O-N 3.07Å; G110-G112 PolarHBondContact O-N 3.28Å
111R59.6Low64.9Low240 Ų240126.2 Ų126.291%0.90664%0.636SS**  trans-68.672.5164.4-88.9-104.6-123.9-172.9-1.8108.8R109 R113R109-R111 VanDerWaalsContact C-N 3.28Å; R109-R111 PolarHBondContact O-N 3.01Å; R111-R113 VanDerWaalsContact C-N 3.27Å; R111-R113 PolarHBondContact O-N 3.16Å
112G51.5Low62.4Low75 Ų75124.1 Ų124.177%0.77365%0.65SS**SBendtrans46.229.6150.500000119.8G110G110-G112 PolarHBondContact O-N 3.28Å
113R54Low60.2Low238 Ų238135.1 Ų135.190%0.89869%0.691SS**  trans-146.384.5173.6-85.8-175.8173.1171.9-2.3108.1R111R111-R113 VanDerWaalsContact C-N 3.27Å; R111-R113 PolarHBondContact O-N 3.16Å
114S48.3Very low57.9Low113 Ų113137.6 Ų137.679%0.7972%0.717SS**SBend-122.414780-68.50000112.4R116S114-R116 PolarHBondContact O-N 3.25Å
115P46.3Very low55.8Low114 Ų114144.6 Ų144.674%0.7473%0.732SS**  trans-59.4139.6-162-17.129.8000109.9V117P115-V117 PolarHBondContact O-N 3.45Å
116R44.1Very low53.4Low206 Ų206138.7 Ų138.778%0.77773%0.731SS**  trans-41.4115.2153.9-63-174-165.1150.62.7107.6S114 F118S114-R116 PolarHBondContact O-N 3.25Å; R116-F118 HydrophobicContact CB-CB 3.88Å; R116-F118 HydrophobicContact CB-CD2 3.93Å; R116-F118 HydrophobicContact CB-CG 4.38Å; R116-F118 HydrophobicContact CG-CD2 4.32Å; R116-F118 PolarHBondContact O-N 3.49Å
117V45.4Very low51.4Low147 Ų147147.8 Ų147.889%0.89178%0.775SS**SBendtrans-72.656.4149.9-157.60000106.5P115P115-V117 PolarHBondContact O-N 3.45Å
118F40.1Very low49.3Very low163 Ų163149 Ų14972%0.71579%0.793SS**  trans-11664.8159.1-74.6-99.2000104.2R116 M120R116-F118 HydrophobicContact CB-CB 3.88Å; R116-F118 HydrophobicContact CB-CD2 3.93Å; R116-F118 HydrophobicContact CB-CG 4.38Å; R116-F118 HydrophobicContact CG-CD2 4.32Å; R116-F118 PolarHBondContact O-N 3.49Å; F118-M120 PolarHBondContact O-N 3.14Å
119N44.3Very low47.5Very low152 Ų152150 Ų15081%0.81381%0.806SS**  trans-62.593.1139.5-86.315000103.7
120M42.1Very low45.7Very low165 Ų165147.6 Ų147.681%0.81382%0.822SS**SBend52.8115.994.1-70.4-67.3-177.600109.6F118F118-M120 PolarHBondContact O-N 3.14Å
121R42Very low44.5Very low217 Ų217147.6 Ų147.682%0.81982%0.822SS**  trans104.435.3153.5-134.3174.2-153.1174.43.6118R123R121-R123 PolarHBondContact O-N 2.99Å
122G38.8Very low43.6Very low85 Ų85145.2 Ų145.288%0.87682%0.818SS**SBendtrans-71.572.1135.800000109.8
123R43.8Very low43.3Very low235 Ų235147 Ų14789%0.88782%0.819SS**SBendtrans168.292.3169.1-93.6-91.7-151.4-131.92.9107.5R121R121-R123 PolarHBondContact O-N 2.99Å
124G42.2Very low43.1Very low60 Ų60140.8 Ų140.862%0.61981%0.812SS**  trans158.187.8173.200000112.8
125R44.4Very low42.8Very low252 Ų252143.1 Ų143.195%0.95182%0.816SS**  trans26.5106.6143.5-80.2178.5175.2175.7-1.6116.7
126G37.1Very low42.7Very low71 Ų71146.9 Ų146.973%0.73282%0.823SS**  trans46.7108.3132.100000118.3
127M47Very low42.4Very low195 Ų195144.1 Ų144.196%0.96182%0.824SS**  trans-159.5103.6138.4-139.677.9163.200109.4
128G42Very low42Very low74 Ų74145.9 Ų145.976%0.76382%0.82SS**  trans62.5124.7147.200000121.4
129P42.9Very low42.3Very low138 Ų138143 Ų14390%0.89682%0.816SS**  trans-85.2143.716635.3-28.6000110.9
130G38Very low42.4Very low80 Ų80140.1 Ų140.183%0.82581%0.805SS**  trans128.792.115800000115.1
131G40.1Very low42.4Very low79 Ų79143 Ų14381%0.81481%0.808SS**  trans17665.317200000110.7
132F41.9Very low42.1Very low190 Ų190143.3 Ų143.383%0.83381%0.812SS**  trans-71.1136.5176.343.8-91.2000111.1
133S44.8Very low42.5Very low112 Ų112141.6 Ų141.678%0.78379%0.794SS**  trans52.4130.5139.7-79.80000119
134S49.8Very low42.8Very low108 Ų108136.6 Ų136.676%0.75579%0.792SS**  cis-168.6141.130.340.20000110.7
135N42.7Very low42.4Very low163 Ų163146 Ų14687%0.87281%0.809SS**  trans64.388.1172.3-77.5-18.2000116.6
136Q44.1Very low42.2Very low192 Ų192137.4 Ų137.490%0.89780%0.798SS**  trans-70.2122.9175.9-67.9161.116.400110.8F138Q136-F138 PolarHBondContact O-N 2.83Å
137D36.4Very low42.3Very low148 Ų148146.6 Ų146.679%0.79181%0.811SS**  trans-44105.7151.5-59.6-77.9000110.8V139D137-V139 HydrophobicContact CB-CG2 4.13Å; D137-V139 PolarHBondContact O-N 2.92Å
138F36.6Very low41.9Very low184 Ų184141 Ų14181%0.80780%0.803SS**  trans-77104.2150.1-179-99.5000106.3Q136 P140Q136-F138 PolarHBondContact O-N 2.83Å; F138-P140 HydrophobicContact CE1-CB 4.44Å; F138-P140 WeakPolarHBondContact O-CD 3.49Å
139V47.3Very low41.7Very low104 Ų104149.9 Ų149.963%0.6381%0.814SS**  trans-84.7106.1174.2-170.50000107.7D137 Y141D137-V139 HydrophobicContact CB-CG2 4.13Å; D137-V139 PolarHBondContact O-N 2.92Å; V139-Y141 PolarHBondContact O-N 3.42Å
140P46.7Very low41.5Very low90 Ų90146.7 Ų146.758%0.58481%0.806SS**  trans-67134.7163.329.9-31.9000107.8F138 Y142F138-P140 HydrophobicContact CE1-CB 4.44Å; F138-P140 WeakPolarHBondContact O-CD 3.49Å; P140-Y142 PolarHBondContact O-N 3.07Å; P140-Y142 VanDerWaalsContact O-N 3.14Å
141Y41.5Very low41.6Very low225 Ų225155.1 Ų155.188%0.88281%0.813SS**  trans-40.6115.5176.8-160-96.7000111.8V139 G143V139-Y141 PolarHBondContact O-N 3.42Å; Y141-G143 PolarHBondContact O-N 3.06Å
142Y36.7Very low41.6Very low225 Ų225155.2 Ų155.288%0.88281%0.813SS**  trans-66.293.7169.1-103.5-95.8000108.6P140P140-Y142 PolarHBondContact O-N 3.07Å; P140-Y142 VanDerWaalsContact O-N 3.14Å
143G46.2Very low41.4Very low49 Ų49150.1 Ų150.151%0.50582%0.815SS.*  trans-102.3151.1164.800000110.7Y141Y141-G143 PolarHBondContact O-N 3.06Å
144P50.9Low41.4Very low129 Ų129150.7 Ų150.784%0.83882%0.819SS**  -83.6147.6-127.529.6-35.3000115.7G146P144-G146 PolarHBondContact O-N 3.09Å; P144-G146 VanDerWaalsContact O-N 3.14Å
145R34.5Very low41.1Very low259 Ų259154.4 Ų154.498%0.97782%0.824SS**  trans-47.5115.6157.8-78.4-178.2-175173.72.5109.5
146G39.4Very low41.3Very low71 Ų71156.2 Ų156.273%0.73283%0.83SS**  trans-145.496.6169.500000110.1P144P144-G146 PolarHBondContact O-N 3.09Å; P144-G146 VanDerWaalsContact O-N 3.14Å
147R39Very low41.3Very low263 Ų263158.2 Ų158.299%0.99283%0.831SS**  trans-58.5132.3164.2-73.8-169.6-164-172.15.4108.6
148G38.3Very low41.7Very low78 Ų78154.9 Ų154.980%0.80483%0.831SS**  trans-171.899.217000000112.6
149R37.9Very low42.1Very low260 Ų260149.7 Ų149.798%0.98183%0.829SS**  trans-43.5149.8169.7-80.4174.5175.1-164.92.3114
150G38.1Very low41.9Very low71 Ų71149.3 Ų149.373%0.73284%0.837SS**  trans126.189.9151.100000111.8
151R41.3Very low41.8Very low258 Ų258155 Ų15597%0.97485%0.849SS**  67104.781.9-158.7-170.2-155.7-149.66.8112.1
152G39.7Very low41.7Very low80 Ų80153.1 Ų153.183%0.82585%0.848SS**  trans137.9112.4150.400000115.8
153G38.8Very low42Very low84 Ų84151.5 Ų151.587%0.86685%0.846SS**  trans99.380.4145.500000117.2
154S44Very low42.1Very low124 Ų124157 Ų15787%0.86786%0.86SS**  trans-12392.8158.264.40000109.5
155E42.8Very low41.6Very low186 Ų186157.9 Ų157.987%0.86986%0.858SS**  trans-120.797.4160.7-73.2169.5141.800105.4
156M47.1Very low42.1Very low201 Ų201157.6 Ų157.699%0.9986%0.857SS**  trans-145129150.5-77-147.7-17600109.9
157Y45.1Very low42Very low234 Ų234158.1 Ų158.192%0.91886%0.862SS**  trans-101.1137.8-162.4-172.6-91.9000109.1
158G44.3Very low42Very low77 Ų77148.3 Ų148.379%0.79484%0.843SS**  trans75.4130.6156.900000116
159G44.2Very low42.4Very low75 Ų75156.9 Ų156.977%0.77385%0.851SS**  cis171.8102.86.300000106.1
160A43.2Very low42.4Very low96 Ų96148 Ų14879%0.79384%0.841SS**  trans-90.7116.7168.800000107.2E162A160-E162 PolarHBondContact O-N 3.35Å
161Y45.9Very low42.9Very low210 Ų210156.1 Ų156.182%0.82485%0.849SS**  trans-67.2114.9176.441.9-85000109.6
162E38.3Very low42.7Very low185 Ų185147 Ų14786%0.86484%0.836SS**  trans-71.7125172.4-68.2-173.9130.200110.6A160A160-E162 PolarHBondContact O-N 3.35Å
163F44.3Very low42.8Very low191 Ų191152.1 Ų152.184%0.83884%0.836SS**  trans-101.292.5161.3-111.6-92.7000109.4
164M47.7Very low43.1Very low164 Ų164159.2 Ų159.281%0.80884%0.837SS**  trans31.799.6138.8-62.2173.1-175.200119
165D40.2Very low42.7Very low149 Ų149157 Ų15780%0.79783%0.834SS**  3997.4115.1-137.1-58.1000118.3
166R43.9Very low42.8Very low252 Ų252159.9 Ų159.995%0.95184%0.836SS**  trans-149.781.2145.7-167.2-172-89.3-173-4.7109.2
167G37.6Very low42.5Very low82 Ų82153.7 Ų153.785%0.84583%0.825SS**SBendtrans-173.323.7-179.500000118.2
168G40Very low42.8Very low58 Ų58154 Ų15460%0.59882%0.824SS**  trans-170108.117300000112.6
169R45.8Very low43.1Very low257 Ų257155.8 Ų155.897%0.9782%0.822SS**  trans156.3113.9137.5-70.6-126.5-158.9-174.46.5109.7
170G38.4Very low42.8Very low74 Ų74164.2 Ų164.276%0.76383%0.83SS**  trans122.8132.8135.600000118.7
171R48.3Very low42.8Very low241 Ų241163.2 Ų163.291%0.90983%0.829SS**  trans87.3100.3153.3-54.9-168.5-169.9-1592.9117.2
172G38.3Very low42.7Very low68 Ų68165.6 Ų165.670%0.70184%0.837SS**  trans-76.4164.7170.400000113.7
173F41.6Very low42.8Very low187 Ų187159.9 Ų159.982%0.8283%0.828SS**  trans-142108.7159.2-88.4-84.4000110
174R45.1Very low42.9Very low232 Ų232161.4 Ų161.488%0.87583%0.834SS**  trans19.3124.4142.3-93178.1-96.4-176.9-7119
175G34.3Very low42.6Very low78 Ų78165.3 Ų165.380%0.80484%0.84SS**  trans-69.9160.7169.900000116.2
176R46.4Very low42.8Very low246 Ų246162 Ų16293%0.92884%0.841SS**  trans-153.1116.4145-85.9-168.4-169.6-1714.2104
177G38.8Very low43.1Very low72 Ų72156.2 Ų156.274%0.74284%0.839SS**  58.9123.292.900000110.8
178R52.1Low43.4Very low239 Ų239155.9 Ų155.990%0.90284%0.836SS**  cis170.7-176.937.4-113.7-175.4171.4-147.9-0.3106.1
179P49.9Very low43.4Very low116 Ų116156.3 Ų156.375%0.75384%0.84SS**  -132.5-170.6-80.134.8-10000114
180R39.5Very low43.5Very low252 Ų252153.7 Ų153.795%0.95184%0.836SS**  trans-39.9149176.1-62.2175.4173.9169-2.8119.6
181G42Very low43.8Very low75 Ų75158.4 Ų158.477%0.77384%0.838SS**  trans-169.1112.2144.300000108.1
182R44.6Very low43.9Very low260 Ų260151.4 Ų151.498%0.98183%0.826SS**  70.8101.960.6-151.2-177.2-152.5-153.66.4114.6
183G39.8Very low44.2Very low65 Ų65159.4 Ų159.467%0.6784%0.835SS**  trans105.3120.6148.100000115.7
184F46Very low44.3Very low223 Ų223154.1 Ų154.198%0.97883%0.833SS**  -171.4117.8117.8-100.2-77000109.2
185R43.2Very low44.6Very low246 Ų246155.2 Ų155.293%0.92884%0.837SS**  trans-108.6128.2173.7-176.6-166.4-86.5-166.4-4.9104.9
186G43.5Very low45.1Very low80 Ų80155.3 Ų155.383%0.82584%0.838SS**  trans-162116179.500000111.2
187S50Low45.3Very low129 Ų129147.3 Ų147.390%0.90283%0.832SS**  trans-106.5150.2-172.9300000111.3
188G43.2Very low46.1Very low75 Ų75150 Ų15077%0.77384%0.836SS**  trans156.2114.8170.300000108.9
189G41.3Very low46Very low67 Ų67150.6 Ų150.669%0.69184%0.839SS**  66.8124.484.700000108.5
190F46.5Very low45.9Very low202 Ų202149 Ų14989%0.88684%0.843SS**  cis-174.5160.949.340.2-94.1000109.4
191E44.8Very low46.6Very low174 Ų174140.4 Ų140.481%0.81383%0.833SS**  trans-65.3167.6-176-68.5145.983.800116.3
192S50.6Low47.3Very low93 Ų93147.8 Ų147.865%0.6584%0.837SS**  trans118.2124.8131-84.90000119.3
193R44.9Very low47.9Very low237 Ų237140.2 Ų140.289%0.89482%0.816SS**  trans79.5104.4142.9-66.2177.1-152.9-172.86.9119.4
194G44.9Very low48.4Very low75 Ų75145.2 Ų145.277%0.77383%0.827SS**  88.6108.6103.900000118.3
195R50.8Low48.9Very low256 Ų256143.9 Ų143.997%0.96682%0.817SS**  trans170.3113141.9-99.5-176.4-172.9-142.84.3105.4
196G45.6Very low49.7Very low79 Ų79140.9 Ų140.981%0.81481%0.813SS**  110.1112.163.400000107.5
197G48.9Very low50.5Low78 Ų78144.5 Ų144.580%0.80481%0.814SS**  trans-73-152-178.900000114.1
198P56.5Low50.9Low128 Ų128140.8 Ų140.883%0.83180%0.796SS**  cis-141.6-178.67.740.6-19.3000117.3
199R49.5Very low51.7Low253 Ų253145.3 Ų145.396%0.95580%0.802SS**  trans-12.6143.8161.8-61.2178.1176.7177.5-1.5122.4
200G48.5Very low52.5Low81 Ų81145.3 Ų145.384%0.83580%0.802SS**  trans167.8128.2149.300000107.7
201G54Low53.3Low72 Ų72141.4 Ų141.474%0.74280%0.8SS**  cis126.7138.928.600000107
202R55.5Low54.5Low231 Ų231139.1 Ų139.187%0.87280%0.8SS**  trans88.4141.9170.8-59.6-170.7-175.8-178.13.4118.4
203D58.3Low55.4Low101 Ų101142.3 Ų142.354%0.5481%0.811SS.*  cis-165135.8-15.1-86.2-36.1000104.8Y205D203-Y205 HydrophobicContact CB-CD2 4.39Å; D203-Y205 HydrophobicContact CB-CE2 3.95Å
204N50.9Low56.5Low169 Ų169139.3 Ų139.390%0.90481%0.809SS**PPolyproline II helixtrans-84.4119.7170.1-77.8-37000108.8
205Y56.6Low57.9Low195 Ų195147.1 Ų147.177%0.76582%0.815SS**PPolyproline II helixtrans-94.7117.5169.5-78.9-88.6000110.9D203D203-Y205 HydrophobicContact CB-CD2 4.39Å; D203-Y205 HydrophobicContact CB-CE2 3.95Å
206H58.4Low58.7Low183 Ų183142.1 Ų142.185%0.84781%0.807SS**PPolyproline II helixtrans-62.3130.6159.2-98.762.5000109.8
207N61.3Low59.8Low157 Ų157147 Ų14784%0.8484%0.839SS**  trans-111.6111.1151.5-61.7-68.4000103.6
208G57.7Low60.3Low51 Ų51150.4 Ų150.453%0.52684%0.841SS.*  80.690.379.600000107.5
209D61Low60.5Low169 Ų169151.6 Ų151.690%0.90484%0.842SS**  65.8133.6102.386.6-87.8000112.4
210G56.8Low61.1Low67 Ų67145.9 Ų145.969%0.69184%0.835SS**  cis-160.6155-8.300000106.5
211S63.9Low61.9Low120 Ų120149.8 Ų149.884%0.83984%0.835SS**  trans-144.5136164.7-760000108.5
212P70.8Confident62.4Low126 Ų126154.6 Ų154.682%0.81884%0.841SS**PPolyproline II helixtrans-83.1129.4-169.532.1-31.9000111.1
213D69.6Low62.8Low161 Ų161149.5 Ų149.586%0.86184%0.839SS**PPolyproline II helixtrans-82127.6165.6-94.5-43.5000109.9
214M67.9Low63.2Low173 Ų173153 Ų15385%0.85286%0.86SS**PPolyproline II helixtrans-60.8136.6167.1-63.2178.1-169.200110
215R73.7Confident64.1Low240 Ų240151.8 Ų151.891%0.90686%0.857SS**  trans-129.3109.5154.1-75.2-172.4177.3173-0.4108.9
216D68.1Low64.7Low151 Ų151148.2 Ų148.281%0.80787%0.865SS**  trans-42.3159.7149.4-75.6-93.7000113.5
217A67.7Low65.3Low180 Ų180145 Ų145100%1.48887%0.866SS**  trans95.20175.600000116.5

Retrieved 217 of 217 residues in 122.8 ms (Link to these results)