A0A3Q0KNE3_SCHMA Loading...

Venom allergen-like (VAL) 24 protein

AlphaFold DB , UniProt , Accession A0A3Q0KNE3, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 195 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
1M40.7Very low55.7Low248 Ų248139.3 Ų139.3100%1.22274%0.743SS**  095.80-68173.4176.400108.3
2T52Low55.9Low147 Ų147144.1 Ų144.190%0.90274%0.743SS**  trans-126.781.3179.143.70000108.8
3A53.7Low55.9Low97 Ų97141 Ų14180%0.80273%0.725SS**  trans-140.168.8175.500000109.3
4S60Low56Low107 Ų107138.3 Ų138.375%0.74871%0.71SS**  trans-155.133.9174.8-155.30000114
5S57.2Low55.9Low96 Ų96137.5 Ų137.567%0.67171%0.707SS**SBendtrans-114.6-26.8173.3-173.60000112.6T8S5-T8 PolarHBondContact O-OG1 3.17Å
6T57.2Low55.9Low100 Ų100135.5 Ų135.561%0.61370%0.703SS**Hα-helixtrans-74.3-38.4-179.244.80000113.2T8 R9 Y10T6-T8 VanDerWaalsContact C-N 3.34Å; T6-T8 PolarHBondContact O-N 3.17Å; T6-R9 PolarHBondContact O-N 3.3Å; T6-Y10 VanDerWaalsContact O-CD2 3.23Å; T6-Y10 WeakPolarHBondContact O-CD2 3.47Å
7K56.6Low56Low166 Ų166135.1 Ų135.172%0.72270%0.701SS**Hα-helixtrans-59.5-39.9-179.5-94.7-178.2175.1179.90113.3R9 Y10 Q11K7-R9 VanDerWaalsContact C-N 3.35Å; K7-R9 PolarHBondContact O-N 3.29Å; K7-Y10 PolarHBondContact O-N 3.12Å; K7-Q11 PolarHBondContact O-N 3.19Å
8T60.6Low56.2Low80 Ų80134.6 Ų134.649%0.49170%0.699SS.*Hα-helixtrans-68.8-30.1-178.420.60000113.3S5 T6 R12S5-T8 PolarHBondContact O-OG1 3.17Å; T6-T8 VanDerWaalsContact C-N 3.34Å; T6-T8 PolarHBondContact O-N 3.17Å; T8-R12 PolarHBondContact O-N 3.35Å; T8-R12 VanDerWaalsContact O-N 3.12Å
9R59.8Low56.4Low192 Ų192135.8 Ų135.873%0.72571%0.706SS**Hα-helixtrans-70.5-44.5177.2-171.4178.3173.5176.1-2.1111.9T6 K7 Q11 R12 M13T6-R9 PolarHBondContact O-N 3.3Å; K7-R9 VanDerWaalsContact C-N 3.35Å; K7-R9 PolarHBondContact O-N 3.29Å; R9-Q11 VanDerWaalsContact C-N 3.3Å; R9-Q11 PolarHBondContact O-N 3.49Å; R9-R12 PolarHBondContact O-N 3.43Å; R9-M13 WeakPolarHBondContact O-CB 3.48Å; R9-M13 PolarHBondContact O-N 3.13Å
10Y58.1Low56.6Low159 Ų159132.4 Ų132.462%0.62471%0.705SS**Hα-helixtrans-64.1-37.9176.4-71.6-75.9000111.8T6 K7 R12 M13 M14T6-Y10 VanDerWaalsContact O-CD2 3.23Å; T6-Y10 WeakPolarHBondContact O-CD2 3.47Å; K7-Y10 PolarHBondContact O-N 3.12Å; Y10-R12 PolarHBondContact O-N 3.46Å; Y10-M13 PolarHBondContact O-N 3.25Å; Y10-M14 VanDerWaalsContact O-CB 3.31Å; Y10-M14 WeakPolarHBondContact O-CB 3.41Å; Y10-M14 VanDerWaalsContact O-CG 3.25Å; Y10-M14 WeakPolarHBondContact O-CG 3.23Å; Y10-M14 PolarHBondContact O-N 3.46Å
11Q56.9Low56.9Low140 Ų140132.1 Ų132.165%0.65470%0.702SS**Hα-helixtrans-67.7-36.2179.3-152.2159.6-1500112.2K7 R9 L15K7-Q11 PolarHBondContact O-N 3.19Å; R9-Q11 VanDerWaalsContact C-N 3.3Å; R9-Q11 PolarHBondContact O-N 3.49Å; Q11-L15 WeakPolarHBondContact O-CB 3.45Å; Q11-L15 PolarHBondContact O-N 2.94Å; Q11-L15 VanDerWaalsContact O-N 3.17Å
12R58Low58Low197 Ų197125.5 Ų125.574%0.74368%0.679SS**Hα-helixtrans-71.4-40172-76.5-176.7174.1-177.4-2112.9T8 R9 Y10 L15 T16T8-R12 PolarHBondContact O-N 3.35Å; T8-R12 VanDerWaalsContact O-N 3.12Å; R9-R12 PolarHBondContact O-N 3.43Å; Y10-R12 PolarHBondContact O-N 3.46Å; R12-L15 PolarHBondContact O-N 3.49Å; R12-T16 PolarHBondContact O-N 3.36Å; R12-T16 VanDerWaalsContact O-N 3.13Å; R12-T16 PolarHBondContact O-OG1 3.49Å
13M56.6Low58.2Low104 Ų104127.4 Ų127.451%0.51268%0.675SS.*Hα-helixtrans-69.4-36.5-179.9-158.2171.1102.700112.2R9 Y10 T16 L17R9-M13 WeakPolarHBondContact O-CB 3.48Å; R9-M13 PolarHBondContact O-N 3.13Å; Y10-M13 PolarHBondContact O-N 3.25Å; M13-T16 WeakPolarHBondContact CA-OG1 3.31Å; M13-T16 PolarHBondContact O-N 2.87Å; M13-T16 PolarHBondContact O-OG1 3.42Å; M13-L17 PolarHBondContact O-N 3.3Å; M13-L17 VanDerWaalsContact O-N 3.12Å
14M57.3Low58.4Low103 Ų103129 Ų12951%0.50768%0.675SS.*Hα-helixtrans-67.1-37.3171.8-74.1-77.2114.200111.9Y10 T16 L17 L18Y10-M14 VanDerWaalsContact O-CB 3.31Å; Y10-M14 WeakPolarHBondContact O-CB 3.41Å; Y10-M14 VanDerWaalsContact O-CG 3.25Å; Y10-M14 WeakPolarHBondContact O-CG 3.23Å; Y10-M14 PolarHBondContact O-N 3.46Å; M14-T16 VanDerWaalsContact C-N 3.32Å; M14-T16 PolarHBondContact O-N 2.89Å; M14-L17 HydrophobicContact CE-CD2 4.26Å; M14-L17 PolarHBondContact O-N 3.33Å; M14-L18 WeakPolarHBondContact O-CG 3.25Å; M14-L18 PolarHBondContact O-N 3.45Å
15L54.1Low58.1Low127 Ų127126 Ų12667%0.66566%0.662SS**Hα-helixtrans-66.3-33.6176.8-137.577000112.4Q11 R12Q11-L15 WeakPolarHBondContact O-CB 3.45Å; Q11-L15 PolarHBondContact O-N 2.94Å; Q11-L15 VanDerWaalsContact O-N 3.17Å; R12-L15 PolarHBondContact O-N 3.49Å
16T55.7Low58.1Low105 Ų105124.8 Ų124.864%0.64466%0.657SS**Hα-helixtrans-77.9-26.5175.147.80000113.5R12 M13 M14 L18R12-T16 PolarHBondContact O-N 3.36Å; R12-T16 VanDerWaalsContact O-N 3.13Å; R12-T16 PolarHBondContact O-OG1 3.49Å; M13-T16 WeakPolarHBondContact CA-OG1 3.31Å; M13-T16 PolarHBondContact O-N 2.87Å; M13-T16 PolarHBondContact O-OG1 3.42Å; M14-T16 VanDerWaalsContact C-N 3.32Å; M14-T16 PolarHBondContact O-N 2.89Å; T16-L18 VanDerWaalsContact C-N 3.3Å; T16-L18 PolarHBondContact O-N 3.12Å
17L58.2Low58.1Low129 Ų129125.6 Ų125.668%0.67566%0.661SS**Hα-helixtrans-75.3-19.8179.6-149.481.8000112.8M13 M14M13-L17 PolarHBondContact O-N 3.3Å; M13-L17 VanDerWaalsContact O-N 3.12Å; M14-L17 HydrophobicContact CE-CD2 4.26Å; M14-L17 PolarHBondContact O-N 3.33Å
18L58.8Low59Low125 Ų125125.6 Ų125.665%0.65466%0.662SS**THydrogen-bonded Turntrans-85-3.1-174.4-77.1165.2000115.3M14 T16M14-L18 WeakPolarHBondContact O-CG 3.25Å; M14-L18 PolarHBondContact O-N 3.45Å; T16-L18 VanDerWaalsContact C-N 3.3Å; T16-L18 PolarHBondContact O-N 3.12Å
19L60.4Low60.4Low159 Ų159122.7 Ų122.783%0.83265%0.648SS**THydrogen-bonded Turntrans-93.46.2-179.7-88148.6000114.5
20G60.2Low62.1Low67 Ų67114.5 Ų114.569%0.69162%0.618SS**  trans-9720.3-178.600000115.6C22G20-C22 PolarHBondContact O-N 2.9Å
21I63.2Low63.9Low126 Ų126110 Ų11065%0.64661%0.605SS**  trans-75.387.8170.2-55.6176000106.6F23I21-F23 HydrophobicContact CG2-CD2 3.95Å; I21-F23 HydrophobicContact CG2-CE2 4.1Å; I21-F23 PolarHBondContact O-N 2.94Å
22C62.6Low65.8Low110 Ų110108.4 Ų108.474%0.74361%0.607SS**  trans-56.3100.5152.1-90.80000105.6G20 V24G20-C22 PolarHBondContact O-N 2.9Å; C22-V24 HydrophobicContact CB-CG2 4.25Å; C22-V24 PolarHBondContact O-N 2.93Å
23F58.1Low67.7Low186 Ų186106.5 Ų106.582%0.81661%0.606SS**  trans-59.488.5150.8-87.2-94000105.1I21 G25I21-F23 HydrophobicContact CG2-CD2 3.95Å; I21-F23 HydrophobicContact CG2-CE2 4.1Å; I21-F23 PolarHBondContact O-N 2.94Å; F23-G25 PolarHBondContact O-N 3.06Å
24V55.9Low69.7Low130 Ų130103.6 Ų103.679%0.78859%0.592SS**  trans-6586.5153.8-172.50000102.4C22 A26C22-V24 HydrophobicContact CB-CG2 4.25Å; C22-V24 PolarHBondContact O-N 2.93Å; V24-A26 PolarHBondContact O-N 3.03Å
25G55.1Low71.6Confident46 Ų4699.3 Ų99.347%0.47457%0.572SS.*  trans-50.9131.6167.400000105.8F23 V27F23-G25 PolarHBondContact O-N 3.06Å; G25-V27 PolarHBondContact O-N 2.84Å
26A56.2Low73.7Confident69 Ų6998.4 Ų98.457%0.5757%0.565SS**  trans-49.5115.6164.600000105.8V24 F28V24-A26 PolarHBondContact O-N 3.03Å; A26-F28 VanDerWaalsContact C-N 3.26Å; A26-F28 HydrophobicContact CB-CE2 4.41Å; A26-F28 HydrophobicContact CB-CZ 4.36Å; A26-F28 WeakPolarHBondContact O-CD2 3.43Å; A26-F28 PolarHBondContact O-N 3.25Å
27V57.2Low75.8Confident117 Ų11796.8 Ų96.871%0.70955%0.551SS**  trans-68.299.1171.6178.90000103.7G25 G29G25-V27 PolarHBondContact O-N 2.84Å; V27-G29 PolarHBondContact O-N 2.78Å
28F76.9Confident77.7Confident166 Ų16690.6 Ų90.673%0.72852%0.519SS*.  trans-67.6129.1173.9-69.4-77.6000107.8A26A26-F28 VanDerWaalsContact C-N 3.26Å; A26-F28 HydrophobicContact CB-CE2 4.41Å; A26-F28 HydrophobicContact CB-CZ 4.36Å; A26-F28 WeakPolarHBondContact O-CD2 3.43Å; A26-F28 PolarHBondContact O-N 3.25Å
29G89.3Confident79.6Confident19 Ų1985.7 Ų85.720%0.19649%0.494CS..SBendtrans101.8-154-176.200000114.3V27V27-G29 PolarHBondContact O-N 2.78Å
30L96.2Very high81.4Confident21 Ų2185.4 Ų85.411%0.1148%0.481CS..  trans-73.7135.1-170.3-75.467.5000110.4E34 A35 M38 W69 C154 Y156L30-E34 WeakPolarHBondContact CA-OE2 3.44Å; L30-E34 HydrophobicContact CB-CB 3.88Å; L30-E34 HydrophobicContact CD2-CB 4.28Å; L30-E34 HydrophobicContact CG-CB 4.02Å; L30-A35 HydrophobicContact CB-CB 4.35Å; L30-M38 HydrophobicContact CD2-CB 4.34Å; L30-M38 HydrophobicContact CD2-CG 3.64Å; L30-W69 HydrophobicContact CD2-CH2 4.14Å; L30-C154 WeakPolarHBondContact CD1-O 3.38Å; L30-C154 HydrophobicContact CD2-CB 4.1Å; L30-Y156 HydrophobicContact CD1-CD1 3.59Å; L30-Y156 HydrophobicContact CD1-CE1 4.24Å; L30-Y156 HydrophobicContact CG-CD1 4.01Å; L30-Y156 HydrophobicContact CG-CE1 4.29Å
31D95.9Very high83.3Confident64 Ų6483.3 Ų83.334%0.34246%0.455SS..  trans-69.6166.3165.883.537.9000111.1Q33 E34 A35D31-Q33 VanDerWaalsContact C-N 3.26Å; D31-Q33 PolarHBondContact O-N 3.29Å; D31-Q33 WeakPolarHBondContact OD1-CA 3.21Å; D31-Q33 VanDerWaalsContact OD1-CB 3.3Å; D31-Q33 WeakPolarHBondContact OD1-CB 3.42Å; D31-Q33 PolarHBondContact OD1-N 3.4Å; D31-E34 PolarHBondContact N-OE2 2.71Å; D31-E34 PolarHBondContact O-N 3.24Å; D31-E34 VanDerWaalsContact O-N 3.16Å; D31-E34 PolarHBondContact OD1-N 2.98Å; D31-A35 WeakPolarHBondContact O-CB 3.21Å; D31-A35 PolarHBondContact O-N 2.94Å
32P96.3Very high85Confident107 Ų10777.3 Ų77.370%0.69542%0.424SS*.Hα-helixtrans-58.8-31.3-178.1-27.436.3000114.9Q36P32-Q36 WeakPolarHBondContact O-CB 3.4Å; P32-Q36 WeakPolarHBondContact O-CG 3.32Å; P32-Q36 PolarHBondContact O-N 3.44Å; P32-Q36 VanDerWaalsContact O-N 3.1Å
33Q97.6Very high86.7Confident157 Ų15773.4 Ų73.473%0.73440%0.396SS*.Hα-helixtrans-74.9-40.6176.9-64.2175.191.400111D31 Q36 L37D31-Q33 VanDerWaalsContact C-N 3.26Å; D31-Q33 PolarHBondContact O-N 3.29Å; D31-Q33 WeakPolarHBondContact OD1-CA 3.21Å; D31-Q33 VanDerWaalsContact OD1-CB 3.3Å; D31-Q33 WeakPolarHBondContact OD1-CB 3.42Å; D31-Q33 PolarHBondContact OD1-N 3.4Å; Q33-Q36 PolarHBondContact O-N 3.32Å; Q33-L37 WeakPolarHBondContact O-CB 3.41Å; Q33-L37 PolarHBondContact O-N 2.99Å
34E97.9Very high88.6Confident43 Ų4369.1 Ų69.120%0.20138%0.381CS..Hα-helixtrans-62.8-44.5174.1-69.3176.8142.100111.4L30 D31 Q36 L37 M38 L111 Y156L30-E34 WeakPolarHBondContact CA-OE2 3.44Å; L30-E34 HydrophobicContact CB-CB 3.88Å; L30-E34 HydrophobicContact CD2-CB 4.28Å; L30-E34 HydrophobicContact CG-CB 4.02Å; D31-E34 PolarHBondContact N-OE2 2.71Å; D31-E34 PolarHBondContact O-N 3.24Å; D31-E34 VanDerWaalsContact O-N 3.16Å; D31-E34 PolarHBondContact OD1-N 2.98Å; E34-Q36 PolarHBondContact O-N 3.47Å; E34-L37 WeakPolarHBondContact O-CB 3.47Å; E34-L37 PolarHBondContact O-N 3.16Å; E34-M38 WeakPolarHBondContact O-CG 3.4Å; E34-M38 PolarHBondContact O-N 3Å; E34-L111 HydrophobicContact CB-CD1 3.69Å; E34-L111 HydrophobicContact CG-CD1 3.74Å; E34-Y156 PolarHBondContact OE1-OH 2.8Å
35A98.5Very high90.7Very high12 Ų1265.5 Ų65.510%0.09936%0.356CS..Hα-helixtrans-61.3-43.5175.200000111.8L30 D31 M38 L39 W69L30-A35 HydrophobicContact CB-CB 4.35Å; D31-A35 WeakPolarHBondContact O-CB 3.21Å; D31-A35 PolarHBondContact O-N 2.94Å; A35-M38 PolarHBondContact O-N 3.42Å; A35-L39 WeakPolarHBondContact O-CB 3.43Å; A35-L39 PolarHBondContact O-N 2.94Å; A35-W69 HydrophobicContact CB-CD2 4.48Å; A35-W69 HydrophobicContact CB-CH2 3.81Å; A35-W69 HydrophobicContact CB-CZ2 3.64Å; A35-W69 HydrophobicContact CB-CZ3 4.32Å
36Q98.5Very high92.7Very high109 Ų10963.5 Ų63.551%0.50933%0.334SS..Hα-helixtrans-66.1-36175.3-73.5-65.3-40.800112.7P32 Q33 E34 R40P32-Q36 WeakPolarHBondContact O-CB 3.4Å; P32-Q36 WeakPolarHBondContact O-CG 3.32Å; P32-Q36 PolarHBondContact O-N 3.44Å; P32-Q36 VanDerWaalsContact O-N 3.1Å; Q33-Q36 PolarHBondContact O-N 3.32Å; E34-Q36 PolarHBondContact O-N 3.47Å; Q36-R40 WeakPolarHBondContact O-CB 3.49Å; Q36-R40 PolarHBondContact O-N 2.93Å
37L98.7Very high94.8Very high70 Ų7062 Ų6237%0.36632%0.322SS..Hα-helixtrans-61.1-51.2172.5172.864.1000110Q33 E34 L39 R40 V41 A112Q33-L37 WeakPolarHBondContact O-CB 3.41Å; Q33-L37 PolarHBondContact O-N 2.99Å; E34-L37 WeakPolarHBondContact O-CB 3.47Å; E34-L37 PolarHBondContact O-N 3.16Å; L37-L39 PolarHBondContact O-N 2.99Å; L37-R40 PolarHBondContact O-N 2.89Å; L37-V41 HydrophobicContact CD1-CG1 3.96Å; L37-V41 WeakPolarHBondContact O-CG2 3.26Å; L37-V41 PolarHBondContact O-N 2.9Å; L37-A112 HydrophobicContact CD2-CB 4.47Å
38M98.8Very high96.7Very high0 Ų059.6 Ų59.60%030%0.301CS..Hα-helixtrans-59.3-46.8-179.9-71.8-57.4-78.600112L30 E34 A35 R40 V41 H42 W69 L111 V115 C154 I170 C172L30-M38 HydrophobicContact CD2-CB 4.34Å; L30-M38 HydrophobicContact CD2-CG 3.64Å; E34-M38 WeakPolarHBondContact O-CG 3.4Å; E34-M38 PolarHBondContact O-N 3Å; A35-M38 PolarHBondContact O-N 3.42Å; M38-R40 VanDerWaalsContact C-N 3.34Å; M38-R40 PolarHBondContact O-N 3.48Å; M38-V41 VanDerWaalsContact O-CG2 3.29Å; M38-V41 WeakPolarHBondContact O-CG2 3.27Å; M38-H42 PolarHBondContact O-N 3.47Å; M38-H42 PolarHBondContact O-ND1 3.46Å; M38-W69 HydrophobicContact CB-CZ3 4.18Å; M38-L111 HydrophobicContact CG-CB 4.45Å; M38-L111 HydrophobicContact SD-CB 3.68Å; M38-L111 HydrophobicContact SD-CD2 4.48Å; M38-V115 HydrophobicContact CE-CG2 3.54Å; M38-V115 HydrophobicContact SD-CG2 4Å; M38-C154 HydrophobicContact CE-CB 4.1Å; M38-C154 HydrophobicContact CG-CB 4.41Å; M38-I170 HydrophobicContact CE-CG2 4.35Å; M38-C172 WeakPolarHBondContact CE-SG 3.33Å
39L98.9Very high97.7Very high22 Ų2252.1 Ų52.112%0.11527%0.268CS..Hα-helixtrans-60.3-44.7176.5-174.664.3000111.9A35 L37 H42 N43 L67 W69 V152A35-L39 WeakPolarHBondContact O-CB 3.43Å; A35-L39 PolarHBondContact O-N 2.94Å; L37-L39 PolarHBondContact O-N 2.99Å; L39-H42 PolarHBondContact O-N 3.27Å; L39-N43 WeakPolarHBondContact O-CB 3.27Å; L39-N43 PolarHBondContact O-N 2.89Å; L39-N43 PolarHBondContact O-ND2 2.92Å; L39-L67 HydrophobicContact CD1-CB 4.28Å; L39-L67 WeakPolarHBondContact CD1-O 3.26Å; L39-W69 HydrophobicContact CB-CE3 4.25Å; L39-W69 HydrophobicContact CD2-CB 4.2Å; L39-V152 HydrophobicContact CD1-CG1 3.73Å
40R98.8Very high98.1Very high153 Ų15356.1 Ų56.158%0.57728%0.28SS*.Hα-helixtrans-61-51.2-179.4-175.9-170.7-51-1480111.6Q36 L37 M38 H42 N43 D44Q36-R40 WeakPolarHBondContact O-CB 3.49Å; Q36-R40 PolarHBondContact O-N 2.93Å; L37-R40 PolarHBondContact O-N 2.89Å; M38-R40 VanDerWaalsContact C-N 3.34Å; M38-R40 PolarHBondContact O-N 3.48Å; R40-H42 VanDerWaalsContact C-N 3.29Å; R40-H42 PolarHBondContact O-N 3.14Å; R40-N43 CarbonylContact O-C 3.58Å; R40-N43 PolarHBondContact O-N 3Å; R40-D44 VanDerWaalsContact O-CG 3.26Å; R40-D44 PolarHBondContact O-N 3.17Å
41V98.8Very high98.1Very high22 Ų2258.1 Ų58.113%0.13329%0.29CS..Hα-helixtrans-63.8-35.5-176.7-61.50000112.3L37 M38 H45 A112 V115L37-V41 HydrophobicContact CD1-CG1 3.96Å; L37-V41 WeakPolarHBondContact O-CG2 3.26Å; L37-V41 PolarHBondContact O-N 2.9Å; M38-V41 VanDerWaalsContact O-CG2 3.29Å; M38-V41 WeakPolarHBondContact O-CG2 3.27Å; V41-H45 PolarHBondContact O-CD2 3.1Å; V41-H45 PolarHBondContact O-N 3.28Å; V41-A112 HydrophobicContact CG1-CB 4.17Å; V41-V115 HydrophobicContact CG2-CB 3.9Å; V41-V115 HydrophobicContact CG2-CG1 3.96Å; V41-V115 HydrophobicContact CG2-CG2 3.69Å
42H98.8Very high98.2Very high0 Ų056.8 Ų56.80%029%0.286CS..Hα-helixtrans-61.6-47.7172-77.278.9000111.2M38 L39 R40 H45 R46 L67 Y174M38-H42 PolarHBondContact O-N 3.47Å; M38-H42 PolarHBondContact O-ND1 3.46Å; L39-H42 PolarHBondContact O-N 3.27Å; R40-H42 VanDerWaalsContact C-N 3.29Å; R40-H42 PolarHBondContact O-N 3.14Å; H42-H45 PolarHBondContact O-N 3.02Å; H42-R46 WeakPolarHBondContact O-CG 3.38Å; H42-R46 PolarHBondContact O-N 2.68Å; H42-L67 HydrophobicContact CB-CD1 4.19Å; H42-Y174 AromaticContact CD2-CE1 3.72Å; H42-Y174 AromaticContact NE2-CE1 3.55Å; H42-Y174 AromaticContact NE2-CZ 3.59Å; H42-Y174 PolarHBondContact NE2-OH 2.96Å
43N98.9Very high98.1Very high28 Ų2855.5 Ų55.515%0.1529%0.292CS..Hα-helixtrans-70.1-31.8-177.3-73.8-19.8000112.8L39 R40 R46 A47 P66 L67L39-N43 WeakPolarHBondContact O-CB 3.27Å; L39-N43 PolarHBondContact O-N 2.89Å; L39-N43 PolarHBondContact O-ND2 2.92Å; R40-N43 CarbonylContact O-C 3.58Å; R40-N43 PolarHBondContact O-N 3Å; N43-R46 PolarHBondContact O-N 2.98Å; N43-A47 WeakPolarHBondContact O-CB 3.35Å; N43-A47 PolarHBondContact O-N 3.05Å; N43-P66 HydrophobicContact CB-CB 4.42Å; N43-P66 WeakPolarHBondContact OD1-CA 3.38Å; N43-L67 PolarHBondContact ND2-O 2.85Å; N43-L67 VanDerWaalsContact ND2-O 3.12Å; N43-L67 PolarHBondContact OD1-N 2.81Å
44D98.7Very high98Very high96 Ų9652 Ų5251%0.51328%0.275SS..Hα-helixtrans-63-45172.8-69.9-16.6000110.5R40 A47 Y48R40-D44 VanDerWaalsContact O-CG 3.26Å; R40-D44 PolarHBondContact O-N 3.17Å; D44-A47 PolarHBondContact O-N 3.25Å; D44-Y48 PolarHBondContact O-N 3.41Å
45H98.4Very high97.7Very high55 Ų5559.6 Ų59.626%0.25531%0.311SS..Hα-helixtrans-65.7-38.2175.8-77-60.8000113.5V41 H42 Y48 M119 I144V41-H45 PolarHBondContact O-CD2 3.1Å; V41-H45 PolarHBondContact O-N 3.28Å; H42-H45 PolarHBondContact O-N 3.02Å; H45-Y48 PolarHBondContact O-N 2.69Å; H45-M119 HydrophobicContact CB-CE 3.94Å; H45-M119 HydrophobicContact CB-CG 4.34Å; H45-M119 HydrophobicContact CB-SD 4.05Å; H45-I144 HydrophobicContact CB-CG2 4.41Å
46R98.6Very high97.4Very high3 Ų363.3 Ų63.31%0.01133%0.329CS..Hα-helixtrans-65.6-45.1173.9-70.617470.482.8-5111.4H42 N43 Y48 R49 L64 Q65 I144 E146 T149H42-R46 WeakPolarHBondContact O-CG 3.38Å; H42-R46 PolarHBondContact O-N 2.68Å; N43-R46 PolarHBondContact O-N 2.98Å; R46-Y48 VanDerWaalsContact C-N 3.27Å; R46-Y48 PolarHBondContact O-N 3.31Å; R46-R49 PolarHBondContact O-N 3.19Å; R46-L64 HydrophobicContact CB-CB 4.09Å; R46-L64 HydrophobicContact CB-CD1 4.3Å; R46-L64 HydrophobicContact CG-CD1 4.47Å; R46-Q65 VanDerWaalsContact CZ-O 3.27Å; R46-Q65 PolarHBondContact NE-O 3.2Å; R46-Q65 PolarHBondContact NH2-O 3.31Å; R46-I144 WeakPolarHBondContact CD-O 3.35Å; R46-I144 VanDerWaalsContact CG-O 3.24Å; R46-I144 WeakPolarHBondContact CG-O 3.48Å; R46-I144 PolarHBondContact NH1-O 3.29Å; R46-E146 PolarHBondContact NH1-O 3.04Å; R46-E146 PolarHBondContact NH2-O 3.37Å; R46-T149 PolarHBondContact NH2-O 3.29Å
47A98.5Very high97.3Very high39 Ų3958.8 Ų58.832%0.32231%0.308SS..Hα-helixtrans-64.3-31.7178.500000112.4N43 D44 R49 K50N43-A47 WeakPolarHBondContact O-CB 3.35Å; N43-A47 PolarHBondContact O-N 3.05Å; D44-A47 PolarHBondContact O-N 3.25Å; A47-R49 PolarHBondContact O-N 2.87Å; A47-K50 WeakPolarHBondContact O-CD 3.35Å; A47-K50 WeakPolarHBondContact O-CG 3.46Å; A47-K50 PolarHBondContact O-N 2.73Å
48Y98.2Very high97.3Very high66 Ų6657.3 Ų57.326%0.25930%0.302SS..Hα-helixtrans-59.7-31.7177.8-172.4-138.7000112.6D44 H45 R46 K50 L51 E54 D56 I57D44-Y48 PolarHBondContact O-N 3.41Å; H45-Y48 PolarHBondContact O-N 2.69Å; R46-Y48 VanDerWaalsContact C-N 3.27Å; R46-Y48 PolarHBondContact O-N 3.31Å; Y48-K50 PolarHBondContact O-N 3.37Å; Y48-L51 HydrophobicContact CD2-CD1 3.59Å; Y48-L51 HydrophobicContact CD2-CG 4.13Å; Y48-L51 HydrophobicContact CE2-CD1 3.5Å; Y48-L51 HydrophobicContact CE2-CG 4.37Å; Y48-L51 PolarHBondContact O-N 2.95Å; Y48-E54 HydrophobicContact CE2-CG 4.16Å; Y48-E54 PolarHBondContact OH-OE2 3.21Å; Y48-D56 PolarHBondContact OH-OD1 2.97Å; Y48-D56 PolarHBondContact OH-OD2 3.04Å; Y48-I57 HydrophobicContact CD1-CD1 4.31Å; Y48-I57 HydrophobicContact CD1-CG2 3.63Å; Y48-I57 HydrophobicContact CE1-CD1 4.32Å; Y48-I57 HydrophobicContact CE1-CG1 4.45Å; Y48-I57 HydrophobicContact CE1-CG2 3.4Å; Y48-I57 VanDerWaalsContact CE1-CG2 3.4Å; Y48-I57 HydrophobicContact CG-CD1 4.43Å; Y48-I57 VanDerWaalsContact O-CD1 3.25Å; Y48-I57 WeakPolarHBondContact O-CD1 3.17Å
49R97.9Very high97.2Very high8 Ų857.9 Ų57.93%0.0331%0.305CS..THydrogen-bonded Turntrans-64.4-5.8178.4-57.6-60.3170.2163-17114.8R46 A47 I57 P59 A60 L64 Y141 V145 Y184R46-R49 PolarHBondContact O-N 3.19Å; A47-R49 PolarHBondContact O-N 2.87Å; R49-I57 VanDerWaalsContact NH1-CB 3.31Å; R49-P59 CarbonylContact O-C 3.5Å; R49-P59 WeakPolarHBondContact O-CA 3.37Å; R49-A60 HydrophobicContact CB-CB 4.14Å; R49-A60 PolarHBondContact O-N 2.86Å; R49-L64 HydrophobicContact CB-CD1 3.95Å; R49-L64 HydrophobicContact CB-CG 4.47Å; R49-L64 HydrophobicContact CG-CD1 3.94Å; R49-Y141 PolarHBondContact NH1-OH 3.46Å; R49-V145 HydrophobicContact CG-CG1 4.33Å; R49-Y184 HydrophobicContact CG-CE1 4.36Å; R49-Y184 PolarHBondContact NH1-OH 3.31Å
50K97.2Very high97.2Very high103 Ų10356.8 Ų56.845%0.44830%0.3SS..THydrogen-bonded Turntrans-79.7-17.2171.381.8-167.1175.5175.90114A47 Y48 I63 R191A47-K50 WeakPolarHBondContact O-CD 3.35Å; A47-K50 WeakPolarHBondContact O-CG 3.46Å; A47-K50 PolarHBondContact O-N 2.73Å; Y48-K50 PolarHBondContact O-N 3.37Å; K50-I63 HydrophobicContact CB-CD1 3.46Å; K50-I63 VanDerWaalsContact CB-CD1 3.46Å; K50-R191 VanDerWaalsContact C-NH2 3.31Å; K50-R191 PolarHBondContact O-NH1 3.49Å; K50-R191 PolarHBondContact O-NH2 2.83Å
51L97.3Very high97.1Very high64 Ų6452.9 Ų52.934%0.33529%0.288SS..  trans-74.4144-175.5-59.3-170.5000110.5Y48 E54 I57 P59Y48-L51 HydrophobicContact CD2-CD1 3.59Å; Y48-L51 HydrophobicContact CD2-CG 4.13Å; Y48-L51 HydrophobicContact CE2-CD1 3.5Å; Y48-L51 HydrophobicContact CE2-CG 4.37Å; Y48-L51 PolarHBondContact O-N 2.95Å; L51-E54 HydrophobicContact CB-CG 3.62Å; L51-E54 HydrophobicContact CD1-CG 4.14Å; L51-I57 HydrophobicContact CB-CD1 4.4Å; L51-P59 WeakPolarHBondContact O-CB 3.34Å
52C96.4Very high97Very high36 Ų3659.5 Ų59.524%0.24332%0.318CS..SBendtrans-106.1143.6175.8-60.90000109.2E54 R191 C192C52-E54 VanDerWaalsContact C-N 3.34Å; C52-R191 PolarHBondContact SG-NH1 2.96Å; C52-C192 VanDerWaalsContact CA-SG 3.56Å; C52-C192 HydrophobicContact CB-CB 3.67Å; C52-C192 WeakPolarHBondContact CB-SG 3.47Å; C52-C192 WeakPolarHBondContact SG-CA 3.05Å; C52-C192 WeakPolarHBondContact SG-CB 3.05Å; C52-C192 CovalentContact SG-SG 2.03Å; C52-C192 PolarHBondContact SG-SG 3.11Å
53G94.4Very high97Very high80 Ų8063.5 Ų63.583%0.82534%0.338SS*.SBendtrans81.74.2176.900000115.9
54E95Very high96.9Very high82 Ų8262.8 Ų62.838%0.38333%0.334SS..  trans-75.8138.3170.3-59-66.8137.900110.1Y48 L51 C52 I57Y48-E54 HydrophobicContact CE2-CG 4.16Å; Y48-E54 PolarHBondContact OH-OE2 3.21Å; L51-E54 HydrophobicContact CB-CG 3.62Å; L51-E54 HydrophobicContact CD1-CG 4.14Å; C52-E54 VanDerWaalsContact C-N 3.34Å; E54-I57 HydrophobicContact CB-CD1 3.97Å; E54-I57 HydrophobicContact CB-CG1 3.5Å; E54-I57 VanDerWaalsContact CB-CG1 3.5Å; E54-I57 HydrophobicContact CG-CD1 4.14Å; E54-I57 HydrophobicContact CG-CG1 4.22Å
55E92.3Very high96.9Very high203 Ų20364.3 Ų64.395%0.94934%0.338SS*.SBendtrans-87.1-20.6-174.8-65.4-174.9168.800113.8
56D93.5Very high96.9Very high90 Ų9065.6 Ų65.648%0.48135%0.351SS..SBendtrans-95.71.2-175.869.5-31.1000113.2Y48Y48-D56 PolarHBondContact OH-OD1 2.97Å; Y48-D56 PolarHBondContact OH-OD2 3.04Å
57I96.1Very high96.9Very high15 Ų1565.7 Ų65.78%0.07735%0.352CS..  trans-135.6149.6178.763161000112.7Y48 R49 L51 E54Y48-I57 HydrophobicContact CD1-CD1 4.31Å; Y48-I57 HydrophobicContact CD1-CG2 3.63Å; Y48-I57 HydrophobicContact CE1-CD1 4.32Å; Y48-I57 HydrophobicContact CE1-CG1 4.45Å; Y48-I57 HydrophobicContact CE1-CG2 3.4Å; Y48-I57 VanDerWaalsContact CE1-CG2 3.4Å; Y48-I57 HydrophobicContact CG-CD1 4.43Å; Y48-I57 VanDerWaalsContact O-CD1 3.25Å; Y48-I57 WeakPolarHBondContact O-CD1 3.17Å; R49-I57 VanDerWaalsContact NH1-CB 3.31Å; L51-I57 HydrophobicContact CB-CD1 4.4Å; E54-I57 HydrophobicContact CB-CD1 3.97Å; E54-I57 HydrophobicContact CB-CG1 3.5Å; E54-I57 VanDerWaalsContact CB-CG1 3.5Å; E54-I57 HydrophobicContact CG-CD1 4.14Å; E54-I57 HydrophobicContact CG-CG1 4.22Å
58V97.1Very high97Very high38 Ų3869.4 Ų69.423%0.2336%0.363CS..PPolyproline II helixtrans-86.5125.9157.3179.90000107.6H127 Y184 D186V58-H127 HydrophobicContact CB-CB 4.22Å; V58-H127 HydrophobicContact CG1-CB 4.3Å; V58-H127 HydrophobicContact CG2-CB 3.7Å; V58-Y184 HydrophobicContact CB-CE2 4.47Å; V58-Y184 HydrophobicContact CG1-CE2 4.37Å; V58-Y184 WeakPolarHBondContact O-CE2 3.34Å; V58-Y184 PolarHBondContact O-OH 3.16Å; V58-D186 HydrophobicContact CG1-CB 3.96Å; V58-D186 VanDerWaalsContact CG1-OD1 3.3Å; V58-D186 WeakPolarHBondContact CG1-OD1 3.45Å
59P97.6Very high97Very high12 Ų1269 Ų698%0.07836%0.361CS..PPolyproline II helixtrans-67.3143.6175.727.4-34.2000110.5R49 L51 G187 T188 C192R49-P59 CarbonylContact O-C 3.5Å; R49-P59 WeakPolarHBondContact O-CA 3.37Å; L51-P59 WeakPolarHBondContact O-CB 3.34Å; P59-G187 PolarHBondContact O-N 2.75Å; P59-T188 WeakPolarHBondContact CD-OG1 3.33Å; P59-T188 WeakPolarHBondContact CG-OG1 3.25Å; P59-C192 WeakPolarHBondContact CB-SG 3.49Å; P59-C192 HydrophobicContact CG-CB 4.36Å
60A98Very high97Very high0 Ų069.7 Ų69.70%037%0.365CS..BIsolated β-bridgetrans-81.8139170.100000110.6R49 E62 L64 Y184 R191R49-A60 HydrophobicContact CB-CB 4.14Å; R49-A60 PolarHBondContact O-N 2.86Å; A60-E62 WeakPolarHBondContact CB-O 3.49Å; A60-L64 HydrophobicContact CB-CD2 4.17Å; A60-L64 HydrophobicContact CB-CG 4.18Å; A60-Y184 HydrophobicContact CB-CD2 3.53Å; A60-Y184 HydrophobicContact CB-CE2 4Å; A60-Y184 HydrophobicContact CB-CG 4.07Å; A60-R191 PolarHBondContact O-NE 3.4Å; A60-R191 PolarHBondContact O-NH2 2.96Å
61E97.5Very high97Very high70 Ų7070.6 Ų70.633%0.32738%0.375SS..SBendtrans-62.9-52.4172.8179.160.4-166.700110.2T185 G187 G190 R191E61-T185 HydrophobicContact CB-CG2 3.89Å; E61-T185 HydrophobicContact CG-CG2 4.37Å; E61-T185 PolarHBondContact N-O 3.38Å; E61-G187 VanDerWaalsContact OE2-CA 3.23Å; E61-G187 WeakPolarHBondContact OE2-CA 3.41Å; E61-G190 VanDerWaalsContact OE2-CA 3.24Å; E61-G190 WeakPolarHBondContact OE2-CA 3.44Å; E61-R191 WeakPolarHBondContact O-CD 3.37Å; E61-R191 PolarHBondContact OE2-N 3.34Å
62E97.3Very high97Very high162 Ų16273.5 Ų73.576%0.75739%0.385SS*.SBendtrans-97.3142.8172.1-65.7-172.6-174.700111A60 L64A60-E62 WeakPolarHBondContact CB-O 3.49Å; E62-L64 PolarHBondContact O-N 2.96Å; E62-L64 VanDerWaalsContact O-N 3.16Å
63I97.3Very high97.1Very high84 Ų8471.8 Ų71.843%0.43137%0.373SS..PPolyproline II helixtrans-64.6118.6176.2-54.4-61.4000109.2K50 Q65K50-I63 HydrophobicContact CB-CD1 3.46Å; K50-I63 VanDerWaalsContact CB-CD1 3.46Å; I63-Q65 PolarHBondContact O-N 2.93Å; I63-Q65 VanDerWaalsContact O-N 3.15Å; I63-Q65 PolarHBondContact O-NE2 2.96Å
64L98.5Very high97.3Very high12 Ų1268.6 Ų68.66%0.06334%0.339CS..PPolyproline II helixtrans-60.2118.9175-55.8-174.6000109.5R46 R49 A60 E62 V145 A147 Y184R46-L64 HydrophobicContact CB-CB 4.09Å; R46-L64 HydrophobicContact CB-CD1 4.3Å; R46-L64 HydrophobicContact CG-CD1 4.47Å; R49-L64 HydrophobicContact CB-CD1 3.95Å; R49-L64 HydrophobicContact CB-CG 4.47Å; R49-L64 HydrophobicContact CG-CD1 3.94Å; A60-L64 HydrophobicContact CB-CD2 4.17Å; A60-L64 HydrophobicContact CB-CG 4.18Å; E62-L64 PolarHBondContact O-N 2.96Å; E62-L64 VanDerWaalsContact O-N 3.16Å; L64-V145 HydrophobicContact CD1-CB 4.14Å; L64-V145 WeakPolarHBondContact CD1-O 3.34Å; L64-A147 HydrophobicContact CD2-CB 3.94Å; L64-Y184 HydrophobicContact CD1-CD1 4.17Å; L64-Y184 HydrophobicContact CD2-CD1 4.39Å; L64-Y184 HydrophobicContact CD2-CG 4.18Å
65Q98.4Very high97.4Very high129 Ų12967.6 Ų67.660%0.60335%0.345SS*.PPolyproline II helixtrans-65.9142.8179-62.1-54-65.400110R46 I63R46-Q65 VanDerWaalsContact CZ-O 3.27Å; R46-Q65 PolarHBondContact NE-O 3.2Å; R46-Q65 PolarHBondContact NH2-O 3.31Å; I63-Q65 PolarHBondContact O-N 2.93Å; I63-Q65 VanDerWaalsContact O-N 3.15Å; I63-Q65 PolarHBondContact O-NE2 2.96Å
66P98.7Very high97.7Very high81 Ų8159.1 Ų59.153%0.52631%0.309SS..PPolyproline II helixtrans-61.3140.7174.527.5-34.1000109.7N43N43-P66 HydrophobicContact CB-CB 4.42Å; N43-P66 WeakPolarHBondContact OD1-CA 3.38Å
67L98.9Very high97.9Very high5 Ų554.8 Ų54.83%0.02629%0.287CS..PPolyproline II helixtrans-67.5148.8171.2-53.9-178.6000109.8L39 H42 N43 T149 A150 V152L39-L67 HydrophobicContact CD1-CB 4.28Å; L39-L67 WeakPolarHBondContact CD1-O 3.26Å; H42-L67 HydrophobicContact CB-CD1 4.19Å; N43-L67 PolarHBondContact ND2-O 2.85Å; N43-L67 VanDerWaalsContact ND2-O 3.12Å; N43-L67 PolarHBondContact OD1-N 2.81Å; L67-T149 HydrophobicContact CD2-CG2 3.86Å; L67-T149 WeakPolarHBondContact CD2-O 3.49Å; L67-A150 WeakPolarHBondContact CA-O 3.03Å; L67-V152 HydrophobicContact CB-CG1 3.86Å; L67-V152 HydrophobicContact CD1-CB 3.94Å; L67-V152 HydrophobicContact CD1-CG1 3.86Å
68E98.8Very high98Very high118 Ų11854.8 Ų54.855%0.55129%0.286SS*.EExtended strand (participates in β ladder)trans-99146.7167.6-67.3-178.6-170.200110.1A150 Y151 V152E68-A150 PolarHBondContact N-O 3.07Å; E68-Y151 HydrophobicContact CB-CD1 3.83Å; E68-Y151 HydrophobicContact CB-CE1 3.83Å; E68-Y151 VanDerWaalsContact O-CA 3.32Å; E68-Y151 WeakPolarHBondContact O-CA 3.09Å; E68-Y151 WeakPolarHBondContact OE2-CE1 3.26Å; E68-V152 PolarHBondContact O-N 3.19Å
69W98.8Very high98Very high57 Ų5756.3 Ų56.322%0.21630%0.298CS..EExtended strand (participates in β ladder)trans-76.1135.8174.3-172.5-95.5000110.9L30 A35 M38 L39 D71 A74 V152 C154L30-W69 HydrophobicContact CD2-CH2 4.14Å; A35-W69 HydrophobicContact CB-CD2 4.48Å; A35-W69 HydrophobicContact CB-CH2 3.81Å; A35-W69 HydrophobicContact CB-CZ2 3.64Å; A35-W69 HydrophobicContact CB-CZ3 4.32Å; M38-W69 HydrophobicContact CB-CZ3 4.18Å; L39-W69 HydrophobicContact CB-CE3 4.25Å; L39-W69 HydrophobicContact CD2-CB 4.2Å; W69-D71 VanDerWaalsContact CD1-OD1 3.28Å; W69-D71 PolarHBondContact NE1-OD1 3.15Å; W69-D71 VanDerWaalsContact NE1-OD1 3.14Å; W69-A74 HydrophobicContact CH2-CB 4.36Å; W69-A74 HydrophobicContact CZ2-CB 3.5Å; W69-A74 VanDerWaalsContact CZ2-CB 3.5Å; W69-V152 CarbonylContact C-O 3.59Å; W69-V152 VanDerWaalsContact CA-O 3.31Å; W69-V152 WeakPolarHBondContact CA-O 3.4Å; W69-C154 HydrophobicContact CH2-CB 3.97Å; W69-C154 HydrophobicContact CZ3-CB 4.33Å
70D98.6Very high97.9Very high22 Ų2256.1 Ų56.112%0.11830%0.296CS..  trans-123.7118.2172.7-176.3-76.3000111.3K72 L73 A74 W98 Y151 V152D70-K72 VanDerWaalsContact C-N 3.26Å; D70-K72 PolarHBondContact O-N 3.34Å; D70-K72 WeakPolarHBondContact OD1-CA 3.49Å; D70-K72 WeakPolarHBondContact OD1-CB 3.42Å; D70-K72 PolarHBondContact OD1-N 3.48Å; D70-L73 HydrophobicContact CB-CB 4.18Å; D70-L73 HydrophobicContact CB-CD1 3.93Å; D70-L73 HydrophobicContact CB-CG 3.97Å; D70-L73 PolarHBondContact O-N 3.05Å; D70-L73 PolarHBondContact OD1-N 2.99Å; D70-A74 PolarHBondContact O-N 3.06Å; D70-W98 VanDerWaalsContact CG-NE1 3.26Å; D70-W98 PolarHBondContact OD1-NE1 3.49Å; D70-W98 WeakPolarHBondContact OD2-CZ2 3.35Å; D70-W98 PolarHBondContact OD2-NE1 3.07Å; D70-Y151 HydrophobicContact CB-CD1 4.37Å; D70-V152 PolarHBondContact N-O 3.06Å
71D97.3Very high97.9Very high123 Ų12356.1 Ų56.166%0.65830%0.296SS*.Hα-helixtrans-66-25.7-176.2-66.1-34.4000113.5W69 A75W69-D71 VanDerWaalsContact CD1-OD1 3.28Å; W69-D71 PolarHBondContact NE1-OD1 3.15Å; W69-D71 VanDerWaalsContact NE1-OD1 3.14Å; D71-A75 WeakPolarHBondContact O-CB 3.37Å; D71-A75 PolarHBondContact O-N 2.98Å
72K97.7Very high97.8Very high124 Ų12457 Ų5754%0.53930%0.3SS..Hα-helixtrans-77.5-39177.7-62.8-176.1-179.3177.50110.8D70 A74 A75 A76 V95D70-K72 VanDerWaalsContact C-N 3.26Å; D70-K72 PolarHBondContact O-N 3.34Å; D70-K72 WeakPolarHBondContact OD1-CA 3.49Å; D70-K72 WeakPolarHBondContact OD1-CB 3.42Å; D70-K72 PolarHBondContact OD1-N 3.48Å; K72-A74 VanDerWaalsContact C-N 3.31Å; K72-A75 PolarHBondContact O-N 2.95Å; K72-A76 WeakPolarHBondContact O-CB 3.31Å; K72-A76 PolarHBondContact O-N 3.16Å; K72-V95 HydrophobicContact CB-CG1 4.17Å; K72-V95 VanDerWaalsContact O-CG1 3.27Å; K72-V95 WeakPolarHBondContact O-CG1 3.26Å
73L98.5Very high97.7Very high0 Ų053.9 Ų53.90%028%0.284CS..Hα-helixtrans-60.4-43.4169.7-65.1-178.4000110.5D70 A76 A77 V95 W98 V101D70-L73 HydrophobicContact CB-CB 4.18Å; D70-L73 HydrophobicContact CB-CD1 3.93Å; D70-L73 HydrophobicContact CB-CG 3.97Å; D70-L73 PolarHBondContact O-N 3.05Å; D70-L73 PolarHBondContact OD1-N 2.99Å; L73-A76 PolarHBondContact O-N 3.2Å; L73-A77 WeakPolarHBondContact O-CB 3.41Å; L73-A77 PolarHBondContact O-N 3.12Å; L73-V95 HydrophobicContact CD2-CB 3.96Å; L73-V95 HydrophobicContact CD2-CG1 3.91Å; L73-W98 HydrophobicContact CD2-CG 4.32Å; L73-V101 HydrophobicContact CD2-CG1 3.95Å; L73-V101 HydrophobicContact CD2-CG2 4.2Å
74A98.5Very high97.7Very high13 Ų1351 Ų5111%0.10727%0.271CS..Hα-helixtrans-62.7-46.1177.300000112.3W69 D70 K72 A76 A77 Q78W69-A74 HydrophobicContact CH2-CB 4.36Å; W69-A74 HydrophobicContact CZ2-CB 3.5Å; W69-A74 VanDerWaalsContact CZ2-CB 3.5Å; D70-A74 PolarHBondContact O-N 3.06Å; K72-A74 VanDerWaalsContact C-N 3.31Å; A74-A76 VanDerWaalsContact C-N 3.33Å; A74-A76 PolarHBondContact O-N 2.87Å; A74-A77 PolarHBondContact O-N 3.1Å; A74-Q78 WeakPolarHBondContact O-CB 3.26Å; A74-Q78 PolarHBondContact O-N 3.09Å
75A97.2Very high97.5Very high62 Ų6253.7 Ų53.751%0.51229%0.286SS..Hα-helixtrans-62.4-38.6176.400000112.6D71 K72 Q78 S79D71-A75 WeakPolarHBondContact O-CB 3.37Å; D71-A75 PolarHBondContact O-N 2.98Å; K72-A75 PolarHBondContact O-N 2.95Å; A75-Q78 PolarHBondContact O-N 2.93Å; A75-S79 WeakPolarHBondContact O-CB 3.49Å; A75-S79 PolarHBondContact O-N 3.23Å
76A97.3Very high97.2Very high24 Ų2448.9 Ų48.920%0.19827%0.265CS..Hα-helixtrans-67.9-43.4175.400000112.1K72 L73 A74 Q78 S79 W80 V95 Y173K72-A76 WeakPolarHBondContact O-CB 3.31Å; K72-A76 PolarHBondContact O-N 3.16Å; L73-A76 PolarHBondContact O-N 3.2Å; A74-A76 VanDerWaalsContact C-N 3.33Å; A74-A76 PolarHBondContact O-N 2.87Å; A76-Q78 VanDerWaalsContact C-N 3.29Å; A76-Q78 PolarHBondContact O-N 2.85Å; A76-S79 PolarHBondContact O-N 2.87Å; A76-W80 WeakPolarHBondContact O-CB 3.35Å; A76-W80 PolarHBondContact O-N 3.24Å; A76-V95 HydrophobicContact CB-CB 4.45Å; A76-V95 HydrophobicContact CB-CG1 3.64Å; A76-V95 HydrophobicContact CB-CG2 3.88Å; A76-Y173 HydrophobicContact CB-CD2 3.97Å; A76-Y173 HydrophobicContact CB-CE2 4.06Å
77A98.2Very high96.9Very high0 Ų052.8 Ų52.80%028%0.275CS..Hα-helixtrans-60.7-40.4174.600000111.7L73 A74 W80 S81 A171 Y173L73-A77 WeakPolarHBondContact O-CB 3.41Å; L73-A77 PolarHBondContact O-N 3.12Å; A74-A77 PolarHBondContact O-N 3.1Å; A77-W80 PolarHBondContact O-N 2.04Å; A77-S81 PolarHBondContact O-N 3.19Å; A77-A171 HydrophobicContact CB-CB 4.4Å; A77-Y173 HydrophobicContact CB-CD1 3.56Å; A77-Y173 HydrophobicContact CB-CE1 4.11Å; A77-Y173 HydrophobicContact CB-CG 4.07Å
78Q97.9Very high96.5Very high15 Ų1553.7 Ų53.77%0.0728%0.279CS..Hα-helixtrans-61.6-55.2175.7-17855.436.800111.1A74 A75 A76 W80 S81 E82 Y156 T157A74-Q78 WeakPolarHBondContact O-CB 3.26Å; A74-Q78 PolarHBondContact O-N 3.09Å; A75-Q78 PolarHBondContact O-N 2.93Å; A76-Q78 VanDerWaalsContact C-N 3.29Å; A76-Q78 PolarHBondContact O-N 2.85Å; Q78-W80 PolarHBondContact O-N 2.85Å; Q78-S81 PolarHBondContact O-N 3.44Å; Q78-S81 PolarHBondContact O-OG 2.91Å; Q78-E82 WeakPolarHBondContact CG-OE1 3.32Å; Q78-E82 PolarHBondContact NE2-OE1 2.99Å; Q78-E82 VanDerWaalsContact NE2-OE1 3.16Å; Q78-E82 WeakPolarHBondContact O-CG 3.21Å; Q78-E82 PolarHBondContact O-N 2.97Å; Q78-Y156 PolarHBondContact NE2-O 3.23Å; Q78-Y156 PolarHBondContact OE1-O 3.32Å; Q78-T157 PolarHBondContact NE2-OG1 3.25Å
79S96.5Very high96.1Very high69 Ų6956.4 Ų56.448%0.48329%0.292SS..Hα-helixtrans-58.2-34178.6-178.20000112.7A75 A76A75-S79 WeakPolarHBondContact O-CB 3.49Å; A75-S79 PolarHBondContact O-N 3.23Å; A76-S79 PolarHBondContact O-N 2.87Å
80W97.2Very high95.6Very high8 Ų859.2 Ų59.23%0.0331%0.308CS..Hα-helixtrans-68.5-45.6174.2-175.484.9000112.1A76 A77 Q78 E82 K83 D88 R103 S105 L169 A171 Y173A76-W80 WeakPolarHBondContact O-CB 3.35Å; A76-W80 PolarHBondContact O-N 3.24Å; A77-W80 PolarHBondContact O-N 2.04Å; Q78-W80 PolarHBondContact O-N 2.85Å; W80-E82 PolarHBondContact O-N 3.33Å; W80-K83 WeakPolarHBondContact O-CB 3.31Å; W80-K83 PolarHBondContact O-N 2.85Å; W80-D88 HydrophobicContact CZ2-CB 4.21Å; W80-D88 PolarHBondContact NE1-OD2 3.39Å; W80-D88 VanDerWaalsContact NE1-OD2 3.17Å; W80-R103 VanDerWaalsContact CE2-CZ 3.5Å; W80-S105 VanDerWaalsContact CH2-CB 3.48Å; W80-S105 VanDerWaalsContact CZ3-CB 3.5Å; W80-L169 HydrophobicContact CH2-CD1 4.28Å; W80-L169 HydrophobicContact CH2-CD2 4.36Å; W80-L169 HydrophobicContact CZ3-CD1 3.92Å; W80-L169 HydrophobicContact CZ3-CD2 3.93Å; W80-L169 HydrophobicContact CZ3-CG 3.98Å; W80-A171 HydrophobicContact CE3-CB 3.55Å; W80-A171 HydrophobicContact CZ3-CB 3.8Å; W80-Y173 HydrophobicContact CB-CE1 4.13Å; W80-Y173 VanDerWaalsContact CB-OH 3.26Å; W80-Y173 WeakPolarHBondContact CB-OH 3.46Å; W80-Y173 VanDerWaalsContact CD1-OH 3.26Å; W80-Y173 HydrophobicContact CG-CE1 4.31Å
81S96.9Very high95.2Very high0 Ų063.6 Ų63.60%034%0.337CS..Hα-helixtrans-62.4-31178.571.60000113.1A77 Q78 K83 C84 Y156 T157 L169A77-S81 PolarHBondContact O-N 3.19Å; Q78-S81 PolarHBondContact O-N 3.44Å; Q78-S81 PolarHBondContact O-OG 2.91Å; S81-K83 PolarHBondContact O-N 3.02Å; S81-C84 PolarHBondContact O-N 3.49Å; S81-Y156 WeakPolarHBondContact OG-CA 3.13Å; S81-T157 WeakPolarHBondContact O-CB 3.36Å; S81-T157 PolarHBondContact OG-N 2.93Å; S81-T157 PolarHBondContact OG-OG1 2.91Å; S81-L169 WeakPolarHBondContact CB-O 3.4Å
82E96Very high95Very high90 Ų9060.2 Ų60.242%0.42132%0.319SS..THydrogen-bonded Turntrans-63.9-19.9178.8-75.3168.6-177.700113.4Q78 W80 C84 T157Q78-E82 WeakPolarHBondContact CG-OE1 3.32Å; Q78-E82 PolarHBondContact NE2-OE1 2.99Å; Q78-E82 VanDerWaalsContact NE2-OE1 3.16Å; Q78-E82 WeakPolarHBondContact O-CG 3.21Å; Q78-E82 PolarHBondContact O-N 2.97Å; W80-E82 PolarHBondContact O-N 3.33Å; E82-C84 PolarHBondContact O-N 3.28Å; E82-T157 WeakPolarHBondContact CA-OG1 3.22Å; E82-T157 WeakPolarHBondContact CG-OG1 3.33Å; E82-T157 PolarHBondContact N-OG1 2.89Å
83K95.7Very high94.8Very high96 Ų9656.5 Ų56.542%0.41732%0.316SS..THydrogen-bonded Turntrans-67.4-17.7172.8-62.6175.1171.1178.60112.5W80 S81 N85 D88 E90W80-K83 WeakPolarHBondContact O-CB 3.31Å; W80-K83 PolarHBondContact O-N 2.85Å; S81-K83 PolarHBondContact O-N 3.02Å; K83-N85 PolarHBondContact O-N 2.95Å; K83-N85 VanDerWaalsContact O-N 3.1Å; K83-D88 WeakPolarHBondContact CD-OD2 3.36Å; K83-D88 IonicContact NZ-OD2 2.68Å; K83-D88 PolarHBondContact NZ-OD2 2.77Å; K83-E90 IonicContact NZ-OE2 3.74Å; K83-E90 PolarHBondContact NZ-OE2 2.88Å
84C95.4Very high94.6Very high24 Ų2462.2 Ų62.216%0.16235%0.346CS..  trans50.533.7-176.6-74.30000114.2S81 E82 C159 Y162S81-C84 PolarHBondContact O-N 3.49Å; E82-C84 PolarHBondContact O-N 3.28Å; C84-C159 WeakPolarHBondContact CA-SG 3.5Å; C84-C159 HydrophobicContact CB-CB 3.66Å; C84-C159 WeakPolarHBondContact CB-SG 3.33Å; C84-C159 VanDerWaalsContact SG-CA 3.52Å; C84-C159 WeakPolarHBondContact SG-CB 3.43Å; C84-C159 CovalentContact SG-SG 2.04Å; C84-C159 PolarHBondContact SG-SG 3.27Å; C84-Y162 PolarHBondContact O-OH 2.8Å
85N95.4Very high94.6Very high67 Ų6762.2 Ų62.236%0.35835%0.345SS..  trans-130.498178.6179.113000110K83 F87 D88K83-N85 PolarHBondContact O-N 2.95Å; K83-N85 VanDerWaalsContact O-N 3.1Å; N85-F87 PolarHBondContact O-N 2.05Å; N85-F87 PolarHBondContact OD1-N 3.28Å; N85-F87 VanDerWaalsContact OD1-N 3.09Å; N85-D88 HydrophobicContact CB-CB 4.39Å; N85-D88 WeakPolarHBondContact O-CB 3.39Å; N85-D88 PolarHBondContact O-N 3.31Å
86P92.1Very high94.4Very high28 Ų2861.9 Ų61.918%0.18235%0.348CS..THydrogen-bonded Turntrans-67.7-16.9179.731.4-38.8000112.7D88 I107 Y162 L169P86-D88 VanDerWaalsContact C-N 3.32Å; P86-I107 HydrophobicContact CB-CD1 4.45Å; P86-I107 HydrophobicContact CG-CD1 4Å; P86-Y162 WeakPolarHBondContact CD-OH 3.1Å; P86-Y162 WeakPolarHBondContact CG-OH 3.38Å; P86-L169 HydrophobicContact CB-CD1 3.88Å
87F92.1Very high94.4Very high164 Ų16467.6 Ų67.672%0.71937%0.368SS*.THydrogen-bonded Turntrans-93.210.6178.6-49.3-71.2000112.4N85 E89N85-F87 PolarHBondContact O-N 2.05Å; N85-F87 PolarHBondContact OD1-N 3.28Å; N85-F87 VanDerWaalsContact OD1-N 3.09Å; F87-E89 PolarHBondContact O-N 2.91Å
88D91.4Very high94.4Very high23 Ų2369 Ų6912%0.12337%0.374CS..  trans-68.2100.2175.1178.221.7000111W80 K83 N85 P86 E90 R103W80-D88 HydrophobicContact CZ2-CB 4.21Å; W80-D88 PolarHBondContact NE1-OD2 3.39Å; W80-D88 VanDerWaalsContact NE1-OD2 3.17Å; K83-D88 WeakPolarHBondContact CD-OD2 3.36Å; K83-D88 IonicContact NZ-OD2 2.68Å; K83-D88 PolarHBondContact NZ-OD2 2.77Å; N85-D88 HydrophobicContact CB-CB 4.39Å; N85-D88 WeakPolarHBondContact O-CB 3.39Å; N85-D88 PolarHBondContact O-N 3.31Å; P86-D88 VanDerWaalsContact C-N 3.32Å; D88-E90 VanDerWaalsContact C-N 3.28Å; D88-E90 PolarHBondContact O-N 3.24Å; D88-E90 WeakPolarHBondContact OD1-CB 3.12Å; D88-E90 PolarHBondContact OD1-N 3.48Å; D88-R103 PolarHBondContact O-NH2 3.28Å
89E88.7Confident94.3Very high175 Ų17574.4 Ų74.482%0.81840%0.403SS*.  trans-8712.7178.1-65.7179.9-18000113.4F87F87-E89 PolarHBondContact O-N 2.91Å
90E89.6Confident94.3Very high116 Ų11672.8 Ų72.854%0.54239%0.392SS..  trans-52.2128.1175.2-173.7176.4-161.900110.4K83 D88 I92K83-E90 IonicContact NZ-OE2 3.74Å; K83-E90 PolarHBondContact NZ-OE2 2.88Å; D88-E90 VanDerWaalsContact C-N 3.28Å; D88-E90 PolarHBondContact O-N 3.24Å; D88-E90 WeakPolarHBondContact OD1-CB 3.12Å; D88-E90 PolarHBondContact OD1-N 3.48Å; E90-I92 PolarHBondContact O-N 2.75Å
91P90.3Very high94.3Very high115 Ų11573 Ų7375%0.74739%0.394SS*.  trans-57.3128.8176.1-24.533.7000110.9G93P91-G93 PolarHBondContact O-N 2.81Å
92I93.2Very high94.4Very high51 Ų5173.3 Ų73.326%0.26240%0.397SS..  trans-60.1-35.6-177-62.4166.7000112E90 V95 V101 R103 Y173E90-I92 PolarHBondContact O-N 2.75Å; I92-V95 HydrophobicContact CG2-CG2 3.89Å; I92-V101 HydrophobicContact CD1-CG1 4.44Å; I92-V101 WeakPolarHBondContact CD1-O 3.21Å; I92-V101 HydrophobicContact CG2-CB 3.79Å; I92-V101 HydrophobicContact CG2-CG1 3.77Å; I92-R103 HydrophobicContact CD1-CB 3.62Å; I92-Y173 HydrophobicContact CB-CE2 4.43Å; I92-Y173 HydrophobicContact CD1-CE2 4.25Å; I92-Y173 HydrophobicContact CG1-CE2 4.1Å; I92-Y173 HydrophobicContact CG2-CD2 4.02Å; I92-Y173 HydrophobicContact CG2-CE2 3.53Å
93G91.9Very high94.4Very high47 Ų4772.1 Ų72.149%0.48539%0.389SS..  trans63.3-145.9-171.900000111.7P91P91-G93 PolarHBondContact O-N 2.81Å
94N96Very high94.5Very high119 Ų11967.8 Ų67.864%0.63637%0.37SS*.  trans-92.8138.8-179.8-62.5-3.7000110.6W98 D99N94-W98 CarbonylContact C-O 3.56Å; N94-W98 WeakPolarHBondContact CA-O 2.83Å; N94-W98 WeakPolarHBondContact CB-O 2.98Å; N94-D99 WeakPolarHBondContact OD1-CA 3.39Å
95V96.9Very high94.6Very high14 Ų1468.3 Ų68.39%0.08537%0.374CS..BIsolated β-bridgetrans-114.8103.4171.8-178.80000109.3K72 L73 A76 I92 K97 W98 V101 Y173K72-V95 HydrophobicContact CB-CG1 4.17Å; K72-V95 VanDerWaalsContact O-CG1 3.27Å; K72-V95 WeakPolarHBondContact O-CG1 3.26Å; L73-V95 HydrophobicContact CD2-CB 3.96Å; L73-V95 HydrophobicContact CD2-CG1 3.91Å; A76-V95 HydrophobicContact CB-CB 4.45Å; A76-V95 HydrophobicContact CB-CG1 3.64Å; A76-V95 HydrophobicContact CB-CG2 3.88Å; I92-V95 HydrophobicContact CG2-CG2 3.89Å; V95-K97 PolarHBondContact O-N 3.45Å; V95-W98 PolarHBondContact N-O 2.96Å; V95-W98 WeakPolarHBondContact O-CB 2.98Å; V95-W98 PolarHBondContact O-N 3.2Å; V95-V101 HydrophobicContact CB-CG2 4.09Å; V95-V101 HydrophobicContact CG2-CB 4.5Å; V95-V101 HydrophobicContact CG2-CG1 4.21Å; V95-V101 HydrophobicContact CG2-CG2 4.09Å; V95-Y173 HydrophobicContact CG2-CD2 4.21Å; V95-Y173 HydrophobicContact CG2-CE2 4.46Å
96G94.8Very high94.6Very high55 Ų5565.6 Ų65.657%0.56736%0.361SS*.THydrogen-bonded Turntrans63.5-110.6-176.500000112.1
97K96.7Very high94.8Very high143 Ų14366.6 Ų66.662%0.62236%0.364SS*.THydrogen-bonded Turntrans-95.4-6.1178.170.1179.6-176.4177.30113.2V95V95-K97 PolarHBondContact O-N 3.45Å
98W97.5Very high95Very high31 Ų3160.6 Ų60.612%0.11734%0.338CS..BIsolated β-bridgetrans-91.1125-175.2-49.1120000110D70 L73 N94 V95 V101 Y151 S175D70-W98 VanDerWaalsContact CG-NE1 3.26Å; D70-W98 PolarHBondContact OD1-NE1 3.49Å; D70-W98 WeakPolarHBondContact OD2-CZ2 3.35Å; D70-W98 PolarHBondContact OD2-NE1 3.07Å; L73-W98 HydrophobicContact CD2-CG 4.32Å; N94-W98 CarbonylContact C-O 3.56Å; N94-W98 WeakPolarHBondContact CA-O 2.83Å; N94-W98 WeakPolarHBondContact CB-O 2.98Å; V95-W98 PolarHBondContact N-O 2.96Å; V95-W98 WeakPolarHBondContact O-CB 2.98Å; V95-W98 PolarHBondContact O-N 3.2Å; W98-V101 HydrophobicContact CB-CG2 3.7Å; W98-Y151 HydrophobicContact CH2-CD1 4.14Å; W98-Y151 AromaticContact CH2-CD2 3.17Å; W98-Y151 HydrophobicContact CH2-CD2 3.17Å; W98-Y151 HydrophobicContact CH2-CE1 4.07Å; W98-Y151 AromaticContact CH2-CE2 3.08Å; W98-Y151 HydrophobicContact CH2-CE2 3.08Å; W98-Y151 AromaticContact CH2-CG 3.73Å; W98-Y151 HydrophobicContact CH2-CG 3.73Å; W98-Y151 AromaticContact CH2-CZ 3.57Å; W98-Y151 AromaticContact CZ2-CD1 3.85Å; W98-Y151 HydrophobicContact CZ2-CD1 3.85Å; W98-Y151 AromaticContact CZ2-CD2 3.52Å; W98-Y151 HydrophobicContact CZ2-CD2 3.52Å; W98-Y151 HydrophobicContact CZ2-CE1 4.1Å; W98-Y151 AromaticContact CZ2-CE2 3.81Å; W98-Y151 HydrophobicContact CZ2-CE2 3.81Å; W98-Y151 AromaticContact CZ2-CG 3.55Å; W98-Y151 HydrophobicContact CZ2-CG 3.55Å; W98-Y151 AromaticContact CZ3-CD2 3.77Å; W98-Y151 HydrophobicContact CZ3-CD2 3.77Å; W98-Y151 AromaticContact CZ3-CE2 3.78Å; W98-Y151 HydrophobicContact CZ3-CE2 3.78Å; W98-S175 VanDerWaalsContact CE3-OG 3.23Å
99D95.7Very high95.1Very high127 Ų12761 Ų6168%0.67934%0.343SS*.SBendtrans-106-9-17961.6-7.6000113.7N94N94-D99 WeakPolarHBondContact OD1-CA 3.39Å
100S96.5Very high95.4Very high36 Ų3658.1 Ų58.125%0.25233%0.33SS..SBendtrans-127.888178-173.80000109.2P176 K177S100-P176 CarbonylContact O-C 3.52Å; S100-P176 VanDerWaalsContact O-CA 3.26Å; S100-P176 WeakPolarHBondContact O-CA 3.2Å; S100-K177 PolarHBondContact O-N 3.43Å; S100-K177 WeakPolarHBondContact OG-CG 3.24Å
101V98.2Very high95.8Very high12 Ų1253 Ų537%0.07331%0.305CS..  trans-112.8129.9-173.8-176.30000110.8L73 I92 V95 W98 Y173 Y174L73-V101 HydrophobicContact CD2-CG1 3.95Å; L73-V101 HydrophobicContact CD2-CG2 4.2Å; I92-V101 HydrophobicContact CD1-CG1 4.44Å; I92-V101 WeakPolarHBondContact CD1-O 3.21Å; I92-V101 HydrophobicContact CG2-CB 3.79Å; I92-V101 HydrophobicContact CG2-CG1 3.77Å; V95-V101 HydrophobicContact CB-CG2 4.09Å; V95-V101 HydrophobicContact CG2-CB 4.5Å; V95-V101 HydrophobicContact CG2-CG1 4.21Å; V95-V101 HydrophobicContact CG2-CG2 4.09Å; W98-V101 HydrophobicContact CB-CG2 3.7Å; V101-Y173 HydrophobicContact CG1-CD2 3.62Å; V101-Y173 HydrophobicContact CG1-CE2 4.45Å; V101-Y173 HydrophobicContact CG1-CG 4.18Å; V101-Y174 CarbonylContact C-O 3.45Å; V101-Y174 VanDerWaalsContact CA-O 3.27Å; V101-Y174 WeakPolarHBondContact CA-O 3.37Å
102G97.5Very high96.2Very high7 Ų749.2 Ų49.27%0.07228%0.284CS..EExtended strand (participates in β ladder)trans-101.9159.5174.200000110.8Y173 Y174 K177G102-Y173 CarbonylContact O-C 3.56Å; G102-Y173 VanDerWaalsContact O-CA 3.26Å; G102-Y173 WeakPolarHBondContact O-CA 3.3Å; G102-Y174 PolarHBondContact N-O 2.94Å; G102-Y174 PolarHBondContact O-N 3.33Å; G102-K177 VanDerWaalsContact N-CB 3.3Å
103R97.6Very high96.3Very high64 Ų6451.4 Ų51.424%0.24229%0.293CS..EExtended strand (participates in β ladder)trans-134.7128.8176.9177.5177.573.2-145.34.4110.5W80 D88 I92 C172 Y173W80-R103 VanDerWaalsContact CE2-CZ 3.5Å; D88-R103 PolarHBondContact O-NH2 3.28Å; I92-R103 HydrophobicContact CD1-CB 3.62Å; R103-C172 WeakPolarHBondContact CA-O 3.2Å; R103-Y173 HydrophobicContact CB-CD1 4.16Å; R103-Y173 HydrophobicContact CB-CE1 3.96Å; R103-Y173 HydrophobicContact CG-CD1 3.94Å; R103-Y173 HydrophobicContact CG-CE1 3.5Å
104N97.9Very high96.6Very high5 Ų549.1 Ų49.13%0.02727%0.27CS..EExtended strand (participates in β ladder)trans-104.7143.8159-67-4.4000108.4W118 T140 A171 C172 Y174N104-W118 HydrophobicContact CB-CD2 3.78Å; N104-W118 HydrophobicContact CB-CE3 3.91Å; N104-W118 HydrophobicContact CB-CG 4.46Å; N104-W118 HydrophobicContact CB-CH2 3.81Å; N104-W118 HydrophobicContact CB-CZ2 3.67Å; N104-W118 HydrophobicContact CB-CZ3 3.92Å; N104-T140 HydrophobicContact CB-CG2 4.32Å; N104-T140 PolarHBondContact ND2-O 3.38Å; N104-T140 WeakPolarHBondContact OD1-CA 3.49Å; N104-A171 CarbonylContact O-C 3.6Å; N104-A171 VanDerWaalsContact O-CA 3.26Å; N104-A171 WeakPolarHBondContact O-CA 3.21Å; N104-C172 PolarHBondContact N-O 3.45Å; N104-C172 PolarHBondContact O-N 2.94Å; N104-Y174 HydrophobicContact CB-CE2 3.77Å; N104-Y174 PolarHBondContact ND2-OH 2.9Å
105S97.1Very high96.7Very high35 Ų3543.5 Ų43.525%0.24524%0.24CC..EExtended strand (participates in β ladder)trans-147.5147.9175.154.90000111.1W80 W118 I170W80-S105 VanDerWaalsContact CH2-CB 3.48Å; W80-S105 VanDerWaalsContact CZ3-CB 3.5Å; S105-W118 PolarHBondContact O-NE1 2.92Å; S105-I170 CarbonylContact C-O 3.52Å; S105-I170 WeakPolarHBondContact CA-O 3.39Å
106A95.9Very high96.8Very high10 Ų1044.6 Ų44.68%0.08325%0.251CS..EExtended strand (participates in β ladder)trans-156156.7172.200000110.5Y117 W118 I170A106-Y117 HydrophobicContact CB-CD1 4.01Å; A106-Y117 HydrophobicContact CB-CE1 4.22Å; A106-W118 HydrophobicContact CB-CZ2 4.23Å; A106-I170 PolarHBondContact N-O 3.48Å; A106-I170 PolarHBondContact O-N 2.77Å
107I95.9Very high96.9Very high50 Ų5047.4 Ų47.426%0.25625%0.245SC..EExtended strand (participates in β ladder)trans-96.4117.9167.8-61.1166.8000107.7P86 Y162 S166 M168 L169P86-I107 HydrophobicContact CB-CD1 4.45Å; P86-I107 HydrophobicContact CG-CD1 4Å; I107-Y162 HydrophobicContact CD1-CD1 3.68Å; I107-Y162 HydrophobicContact CD1-CD2 3.68Å; I107-Y162 HydrophobicContact CD1-CE1 3.47Å; I107-Y162 VanDerWaalsContact CD1-CE1 3.47Å; I107-Y162 HydrophobicContact CD1-CE2 3.49Å; I107-Y162 VanDerWaalsContact CD1-CE2 3.49Å; I107-Y162 HydrophobicContact CD1-CG 3.84Å; I107-Y162 VanDerWaalsContact CD1-CZ 3.41Å; I107-Y162 HydrophobicContact CG1-CD2 4.13Å; I107-Y162 HydrophobicContact CG1-CE2 4.1Å; I107-Y162 HydrophobicContact CG2-CD2 4.23Å; I107-Y162 HydrophobicContact CG2-CG 4.21Å; I107-S166 WeakPolarHBondContact CG2-O 3.33Å; I107-M168 VanDerWaalsContact CA-O 3.29Å; I107-M168 WeakPolarHBondContact CA-O 3.39Å; I107-L169 HydrophobicContact CG1-CD1 4.11Å
108H95.7Very high97Very high37 Ų3740.6 Ų40.617%0.17122%0.215CC..EExtended strand (participates in β ladder)trans-145.6171.1-178.9-94.9-73.7000111.7A114 Y117 M168 I170H108-A114 HydrophobicContact CB-CB 4.22Å; H108-Y117 VanDerWaalsContact NE2-CB 3.28Å; H108-Y117 WeakPolarHBondContact NE2-CB 3.09Å; H108-Y117 AromaticContact NE2-CD1 3.81Å; H108-Y117 AromaticContact NE2-CD2 3.56Å; H108-Y117 AromaticContact NE2-CG 3.25Å; H108-M168 PolarHBondContact N-O 2.81Å; H108-M168 VanDerWaalsContact O-CB 3.31Å; H108-M168 WeakPolarHBondContact O-CB 3.27Å; H108-M168 PolarHBondContact O-N 3Å; H108-M168 VanDerWaalsContact O-N 3.11Å; H108-I170 HydrophobicContact CB-CD1 4.06Å
109S93.2Very high97Very high31 Ų3139.7 Ų39.722%0.21721%0.212CC..SBendtrans-83.1-33.3174.4310000113.3E113 P165 M168S109-E113 PolarHBondContact OG-OE2 2.73Å; S109-P165 WeakPolarHBondContact CA-O 3.34Å; S109-P165 WeakPolarHBondContact CB-O 3.32Å; S109-M168 VanDerWaalsContact O-SD 3.32Å
110E95.7Very high97.1Very high116 Ų11640 Ų4054%0.54221%0.208SC..SBendtrans-134.6144.5-170.5-66.9-66.2163.200111.2A112 E113 A114E110-A112 PolarHBondContact O-N 3.28Å; E110-E113 HydrophobicContact CB-CB 4.09Å; E110-E113 HydrophobicContact CB-CG 3.82Å; E110-E113 PolarHBondContact O-N 3.34Å; E110-A114 PolarHBondContact O-N 2.93Å
111L97.7Very high97.1Very high7 Ų739.1 Ų39.14%0.03720%0.2CC..Hα-helixtrans-59.6-49.9-176.4-71.2175.9000112.8E34 M38 E113 A114 Y156 M168 I170E34-L111 HydrophobicContact CB-CD1 3.69Å; E34-L111 HydrophobicContact CG-CD1 3.74Å; M38-L111 HydrophobicContact CG-CB 4.45Å; M38-L111 HydrophobicContact SD-CB 3.68Å; M38-L111 HydrophobicContact SD-CD2 4.48Å; L111-E113 VanDerWaalsContact C-N 3.3Å; L111-E113 PolarHBondContact O-N 2.83Å; L111-A114 PolarHBondContact O-N 3.38Å; L111-Y156 HydrophobicContact CD1-CE1 4.49Å; L111-Y156 HydrophobicContact CD2-CD1 3.79Å; L111-Y156 HydrophobicContact CD2-CE1 4.44Å; L111-Y156 HydrophobicContact CD2-CG 4.18Å; L111-M168 HydrophobicContact CD2-CE 3.85Å; L111-M168 HydrophobicContact CG-CE 4.06Å; L111-I170 HydrophobicContact CD2-CD1 4.11Å; L111-I170 HydrophobicContact CD2-CG1 4.04Å; L111-I170 HydrophobicContact CD2-CG2 4.19Å
112A97.7Very high97.1Very high36 Ų3639.7 Ų39.730%0.29820%0.204SC..Hα-helixtrans-68.6-29.8-179.700000112.6L37 V41 E110 A114 V115 A116L37-A112 HydrophobicContact CD2-CB 4.47Å; V41-A112 HydrophobicContact CG1-CB 4.17Å; E110-A112 PolarHBondContact O-N 3.28Å; A112-A114 VanDerWaalsContact C-N 3.33Å; A112-A114 PolarHBondContact O-N 3.15Å; A112-V115 PolarHBondContact O-N 3.15Å; A112-A116 PolarHBondContact O-N 3.19Å
113E96.9Very high97.1Very high97 Ų9744.4 Ų44.445%0.45323%0.228SC..Hα-helixtrans-67.8-33177.1-69.2-176.5163.600112S109 E110 L111 V115 A116 Y117S109-E113 PolarHBondContact OG-OE2 2.73Å; E110-E113 HydrophobicContact CB-CB 4.09Å; E110-E113 HydrophobicContact CB-CG 3.82Å; E110-E113 PolarHBondContact O-N 3.34Å; L111-E113 VanDerWaalsContact C-N 3.3Å; L111-E113 PolarHBondContact O-N 2.83Å; E113-V115 VanDerWaalsContact C-N 3.34Å; E113-A116 PolarHBondContact O-N 2.92Å; E113-Y117 WeakPolarHBondContact O-CB 3.37Å; E113-Y117 PolarHBondContact O-N 3.38Å
114A97.7Very high97.1Very high0 Ų045.4 Ų45.40%023%0.232CC..Hα-helixtrans-62.4-41.2173.100000111.9H108 E110 L111 A112 Y117 W118 I170H108-A114 HydrophobicContact CB-CB 4.22Å; E110-A114 PolarHBondContact O-N 2.93Å; L111-A114 PolarHBondContact O-N 3.38Å; A112-A114 VanDerWaalsContact C-N 3.33Å; A112-A114 PolarHBondContact O-N 3.15Å; A114-Y117 WeakPolarHBondContact O-CB 3.47Å; A114-Y117 PolarHBondContact O-N 2.63Å; A114-W118 HydrophobicContact CB-CZ2 4.47Å; A114-W118 VanDerWaalsContact O-CD2 3.29Å; A114-W118 PolarHBondContact O-N 3.25Å; A114-W118 VanDerWaalsContact O-N 3.07Å; A114-I170 HydrophobicContact CB-CB 4.22Å; A114-I170 HydrophobicContact CB-CD1 3.79Å; A114-I170 HydrophobicContact CB-CG2 4.06Å
115V98.5Very high97.1Very high0 Ų046.2 Ų46.20%024%0.235CC..Hα-helixtrans-66.6-44.2175.7-174.80000110.7M38 V41 A112 E113 Y117 W118 M119 I144M38-V115 HydrophobicContact CE-CG2 3.54Å; M38-V115 HydrophobicContact SD-CG2 4Å; V41-V115 HydrophobicContact CG2-CB 3.9Å; V41-V115 HydrophobicContact CG2-CG1 3.96Å; V41-V115 HydrophobicContact CG2-CG2 3.69Å; A112-V115 PolarHBondContact O-N 3.15Å; E113-V115 VanDerWaalsContact C-N 3.34Å; V115-Y117 VanDerWaalsContact C-N 3.26Å; V115-Y117 PolarHBondContact O-N 3.42Å; V115-W118 HydrophobicContact CB-CE3 4.48Å; V115-W118 HydrophobicContact CG2-CE3 4.29Å; V115-W118 HydrophobicContact CG2-CZ3 4.11Å; V115-W118 PolarHBondContact O-N 3.02Å; V115-M119 VanDerWaalsContact O-CG 3.31Å; V115-M119 WeakPolarHBondContact O-CG 3.42Å; V115-M119 PolarHBondContact O-N 2.68Å; V115-I144 HydrophobicContact CG1-CD1 4.17Å
116A97.7Very high97.1Very high38 Ų3848.1 Ų48.131%0.31424%0.242SC..Hα-helixtrans-61.5-35.9175.400000112.2A112 E113 M119 K120A112-A116 PolarHBondContact O-N 3.19Å; E113-A116 PolarHBondContact O-N 2.92Å; A116-M119 PolarHBondContact O-N 2.86Å; A116-K120 WeakPolarHBondContact O-CG 3.09Å; A116-K120 PolarHBondContact O-N 3.05Å
117Y97.4Very high97.1Very high113 Ų11348 Ų4844%0.44324%0.24SC..Hα-helixtrans-62.3-49.6174.7170-98.6000111.8A106 H108 E113 A114 V115 M119 K120A106-Y117 HydrophobicContact CB-CD1 4.01Å; A106-Y117 HydrophobicContact CB-CE1 4.22Å; H108-Y117 VanDerWaalsContact NE2-CB 3.28Å; H108-Y117 WeakPolarHBondContact NE2-CB 3.09Å; H108-Y117 AromaticContact NE2-CD1 3.81Å; H108-Y117 AromaticContact NE2-CD2 3.56Å; H108-Y117 AromaticContact NE2-CG 3.25Å; E113-Y117 WeakPolarHBondContact O-CB 3.37Å; E113-Y117 PolarHBondContact O-N 3.38Å; A114-Y117 WeakPolarHBondContact O-CB 3.47Å; A114-Y117 PolarHBondContact O-N 2.63Å; V115-Y117 VanDerWaalsContact C-N 3.26Å; V115-Y117 PolarHBondContact O-N 3.42Å; Y117-M119 VanDerWaalsContact C-N 3.27Å; Y117-M119 PolarHBondContact O-N 2.94Å; Y117-K120 WeakPolarHBondContact O-CB 3.25Å; Y117-K120 PolarHBondContact O-N 2.93Å
118W98.2Very high97Very high0 Ų052 Ų520%026%0.262CS..Hα-helixtrans-59.6-39.6174.4-62.1-35.2000111.9N104 S105 A106 A114 V115 K120 E121 T140 Y141 I144 I170 C172N104-W118 HydrophobicContact CB-CD2 3.78Å; N104-W118 HydrophobicContact CB-CE3 3.91Å; N104-W118 HydrophobicContact CB-CG 4.46Å; N104-W118 HydrophobicContact CB-CH2 3.81Å; N104-W118 HydrophobicContact CB-CZ2 3.67Å; N104-W118 HydrophobicContact CB-CZ3 3.92Å; S105-W118 PolarHBondContact O-NE1 2.92Å; A106-W118 HydrophobicContact CB-CZ2 4.23Å; A114-W118 HydrophobicContact CB-CZ2 4.47Å; A114-W118 VanDerWaalsContact O-CD2 3.29Å; A114-W118 PolarHBondContact O-N 3.25Å; A114-W118 VanDerWaalsContact O-N 3.07Å; V115-W118 HydrophobicContact CB-CE3 4.48Å; V115-W118 HydrophobicContact CG2-CE3 4.29Å; V115-W118 HydrophobicContact CG2-CZ3 4.11Å; V115-W118 PolarHBondContact O-N 3.02Å; W118-K120 VanDerWaalsContact C-N 3.31Å; W118-K120 PolarHBondContact O-N 3.11Å; W118-E121 VanDerWaalsContact O-CB 3.27Å; W118-E121 WeakPolarHBondContact O-CB 3.32Å; W118-E121 WeakPolarHBondContact O-CG 3.41Å; W118-E121 PolarHBondContact O-N 2.73Å; W118-E121 VanDerWaalsContact O-N 3.15Å; W118-T140 WeakPolarHBondContact CA-OG1 3.47Å; W118-T140 VanDerWaalsContact CB-OG1 3.24Å; W118-T140 WeakPolarHBondContact CB-OG1 3.33Å; W118-Y141 WeakPolarHBondContact O-CB 3.46Å; W118-I144 HydrophobicContact CB-CD1 3.72Å; W118-I144 HydrophobicContact CE3-CD1 4.06Å; W118-I170 HydrophobicContact CH2-CG2 4.42Å; W118-C172 HydrophobicContact CH2-CB 4.18Å; W118-C172 HydrophobicContact CZ3-CB 4.16Å
119M98.2Very high97Very high12 Ų1252.8 Ų52.86%0.05927%0.272CS..Hα-helixtrans-67-29178.8-71.8-58.6-54.300113.6H45 V115 A116 Y117 E121 S122 Y141 I144 V145H45-M119 HydrophobicContact CB-CE 3.94Å; H45-M119 HydrophobicContact CB-CG 4.34Å; H45-M119 HydrophobicContact CB-SD 4.05Å; V115-M119 VanDerWaalsContact O-CG 3.31Å; V115-M119 WeakPolarHBondContact O-CG 3.42Å; V115-M119 PolarHBondContact O-N 2.68Å; A116-M119 PolarHBondContact O-N 2.86Å; Y117-M119 VanDerWaalsContact C-N 3.27Å; Y117-M119 PolarHBondContact O-N 2.94Å; M119-E121 PolarHBondContact O-N 3.44Å; M119-S122 WeakPolarHBondContact O-CB 3.25Å; M119-S122 PolarHBondContact O-N 3.49Å; M119-S122 VanDerWaalsContact O-N 3.08Å; M119-S122 PolarHBondContact O-OG 2.9Å; M119-S122 VanDerWaalsContact O-OG 3.04Å; M119-Y141 HydrophobicContact CE-CD2 3.74Å; M119-Y141 HydrophobicContact CE-CE2 3.87Å; M119-Y141 HydrophobicContact SD-CD2 4.04Å; M119-I144 HydrophobicContact CG-CD1 3.99Å; M119-I144 HydrophobicContact SD-CB 3.88Å; M119-I144 HydrophobicContact SD-CD1 3.67Å; M119-I144 HydrophobicContact SD-CG1 4.4Å; M119-I144 HydrophobicContact SD-CG2 3.65Å; M119-V145 HydrophobicContact CE-CG1 3.98Å; M119-V145 HydrophobicContact SD-CG1 4.36Å
120K97.6Very high97.2Very high133 Ų13353.5 Ų53.558%0.57827%0.273SS*.G310 helixtrans-63-18.3174.1-74.9172-176.3177.30113.1A116 Y117 W118 S122 N123A116-K120 WeakPolarHBondContact O-CG 3.09Å; A116-K120 PolarHBondContact O-N 3.05Å; Y117-K120 WeakPolarHBondContact O-CB 3.25Å; Y117-K120 PolarHBondContact O-N 2.93Å; W118-K120 VanDerWaalsContact C-N 3.31Å; W118-K120 PolarHBondContact O-N 3.11Å; K120-S122 PolarHBondContact O-N 2.93Å; K120-N123 WeakPolarHBondContact O-CB 3.33Å; K120-N123 PolarHBondContact O-N 3.29Å; K120-N123 PolarHBondContact O-ND2 3.21Å
121E97.7Very high97.3Very high19 Ų1953.3 Ų53.39%0.08928%0.275CS..G310 helixtrans-61.9-19.4173.4-63-175.8168.700112.5W118 M119 N123 Y124 H137 C138 T140 Y141W118-E121 VanDerWaalsContact O-CB 3.27Å; W118-E121 WeakPolarHBondContact O-CB 3.32Å; W118-E121 WeakPolarHBondContact O-CG 3.41Å; W118-E121 PolarHBondContact O-N 2.73Å; W118-E121 VanDerWaalsContact O-N 3.15Å; M119-E121 PolarHBondContact O-N 3.44Å; E121-N123 PolarHBondContact O-N 3.43Å; E121-N123 VanDerWaalsContact O-N 3.15Å; E121-Y124 PolarHBondContact O-N 3.33Å; E121-H137 VanDerWaalsContact CB-O 3.31Å; E121-H137 WeakPolarHBondContact CB-O 3.45Å; E121-H137 WeakPolarHBondContact CG-O 3.42Å; E121-H137 VanDerWaalsContact OE2-O 3.14Å; E121-C138 VanDerWaalsContact OE2-C 3.25Å; E121-C138 VanDerWaalsContact OE2-CA 3.26Å; E121-C138 WeakPolarHBondContact OE2-CA 3.24Å; E121-T140 PolarHBondContact OE1-OG1 3.26Å; E121-T140 WeakPolarHBondContact OE2-CB 3.31Å; E121-T140 PolarHBondContact OE2-N 2.96Å; E121-T140 PolarHBondContact OE2-OG1 3.37Å; E121-Y141 PolarHBondContact OE2-N 3.41Å; E121-Y141 VanDerWaalsContact OE2-N 3.13Å
122S97.3Very high97.3Very high24 Ų2455.3 Ų55.317%0.16829%0.289CS..G310 helixtrans-58.4-26.7174.6700000113.3M119 K120 Y124 Y125M119-S122 WeakPolarHBondContact O-CB 3.25Å; M119-S122 PolarHBondContact O-N 3.49Å; M119-S122 VanDerWaalsContact O-N 3.08Å; M119-S122 PolarHBondContact O-OG 2.9Å; M119-S122 VanDerWaalsContact O-OG 3.04Å; K120-S122 PolarHBondContact O-N 2.93Å; S122-Y124 PolarHBondContact O-N 2.97Å; S122-Y125 PolarHBondContact O-N 3.28Å
123N97.1Very high97.3Very high105 Ų10558.4 Ų58.456%0.56130%0.297SS*.G310 helixtrans-66.3-19178.6-64.7-30.3000113.2K120 E121K120-N123 WeakPolarHBondContact O-CB 3.33Å; K120-N123 PolarHBondContact O-N 3.29Å; K120-N123 PolarHBondContact O-ND2 3.21Å; E121-N123 PolarHBondContact O-N 3.43Å; E121-N123 VanDerWaalsContact O-N 3.15Å
124Y97.6Very high97.3Very high86 Ų8659.2 Ų59.234%0.33731%0.311SS..G310 helixtrans-111.36.3-177.8-49.3-67.4000112E121 S122 C132 E133 H136 C138E121-Y124 PolarHBondContact O-N 3.33Å; S122-Y124 PolarHBondContact O-N 2.97Å; Y124-C132 CarbonylContact O-C 3.54Å; Y124-C132 WeakPolarHBondContact O-CA 3.32Å; Y124-E133 PolarHBondContact O-N 3.37Å; Y124-H136 AromaticContact CD1-CD2 3.83Å; Y124-H136 AromaticContact CD1-CE1 3.51Å; Y124-H136 AromaticContact CD1-CG 3.83Å; Y124-H136 AromaticContact CD1-ND1 3.63Å; Y124-H136 AromaticContact CD1-NE2 3.67Å; Y124-H136 HydrophobicContact CD2-CB 4.28Å; Y124-H136 AromaticContact CD2-CE1 3.85Å; Y124-H136 AromaticContact CD2-CG 3.83Å; Y124-H136 AromaticContact CD2-ND1 3.28Å; Y124-H136 VanDerWaalsContact CD2-ND1 3.28Å; Y124-H136 WeakPolarHBondContact CD2-ND1 3.12Å; Y124-H136 AromaticContact CE1-CE1 3.27Å; Y124-H136 WeakPolarHBondContact CE1-CE1 3.22Å; Y124-H136 AromaticContact CE1-ND1 3.75Å; Y124-H136 AromaticContact CE1-NE2 3.68Å; Y124-H136 AromaticContact CE2-CE1 3.65Å; Y124-H136 AromaticContact CE2-ND1 3.42Å; Y124-H136 WeakPolarHBondContact CE2-ND1 3.41Å; Y124-H136 HydrophobicContact CG-CB 4.04Å; Y124-H136 AromaticContact CG-CE1 3.78Å; Y124-H136 AromaticContact CG-CG 3.53Å; Y124-H136 AromaticContact CG-ND1 3.39Å; Y124-H136 AromaticContact CZ-CE1 3.34Å; Y124-H136 AromaticContact CZ-ND1 3.65Å; Y124-C138 PolarHBondContact O-SG 3.21Å
125Y98Very high97Very high21 Ų2165.1 Ų65.18%0.08235%0.353CS..EExtended strand (participates in β ladder)trans-111.3120.7-176.5178-103000110.6S122 H127 D130 C138 Y141 K142 P182 P183S122-Y125 PolarHBondContact O-N 3.28Å; Y125-H127 HydrophobicContact CD1-CB 4.49Å; Y125-H127 VanDerWaalsContact CE1-CA 3.47Å; Y125-H127 HydrophobicContact CE1-CB 3.95Å; Y125-H127 AromaticContact CE1-ND1 3.86Å; Y125-D130 WeakPolarHBondContact CE2-OD1 3.4Å; Y125-D130 PolarHBondContact OH-OD1 3.29Å; Y125-C138 HydrophobicContact CD2-CB 3.86Å; Y125-C138 HydrophobicContact CG-CB 4.25Å; Y125-Y141 HydrophobicContact CD1-CD1 4.13Å; Y125-Y141 AromaticContact CD1-CE1 3.48Å; Y125-Y141 HydrophobicContact CD1-CE1 3.48Å; Y125-Y141 VanDerWaalsContact CD1-CE1 3.48Å; Y125-Y141 HydrophobicContact CE1-CE1 4.04Å; Y125-Y141 HydrophobicContact CG-CD1 4.2Å; Y125-Y141 HydrophobicContact CG-CE1 4.01Å; Y125-K142 HydrophobicContact CD2-CD 4.2Å; Y125-K142 HydrophobicContact CD2-CG 4.42Å; Y125-K142 HydrophobicContact CE2-CD 3.67Å; Y125-K142 HydrophobicContact CE2-CG 4.15Å; Y125-P182 WeakPolarHBondContact OH-CA 3.41Å; Y125-P183 HydrophobicContact CE1-CG 4.5Å; Y125-P183 WeakPolarHBondContact OH-CD 3.42Å
126D96.9Very high96.9Very high75 Ų7568.6 Ų68.640%0.40137%0.369SS..EExtended strand (participates in β ladder)trans-91.4111.9170.8177.7-7.7000109.8N128 S129 D130 L131D126-N128 VanDerWaalsContact C-N 3.33Å; D126-N128 PolarHBondContact O-N 3.18Å; D126-N128 WeakPolarHBondContact OD1-CB 3.43Å; D126-N128 PolarHBondContact OD1-N 2.74Å; D126-S129 WeakPolarHBondContact CB-OG 3.49Å; D126-S129 PolarHBondContact OD1-N 2.79Å; D126-S129 PolarHBondContact OD2-OG 3.24Å; D126-D130 WeakPolarHBondContact O-CA 3.18Å; D126-D130 PolarHBondContact O-N 3.25Å; D126-L131 PolarHBondContact N-O 3.01Å; D126-L131 PolarHBondContact O-N 3.3Å
127H96.7Very high96.7Very high8 Ų873.8 Ų73.84%0.03739%0.386CS..THydrogen-bonded Turntrans-66.4-32.3-178.4-162.698.9000113.7V58 Y125 Y184V58-H127 HydrophobicContact CB-CB 4.22Å; V58-H127 HydrophobicContact CG1-CB 4.3Å; V58-H127 HydrophobicContact CG2-CB 3.7Å; Y125-H127 HydrophobicContact CD1-CB 4.49Å; Y125-H127 VanDerWaalsContact CE1-CA 3.47Å; Y125-H127 HydrophobicContact CE1-CB 3.95Å; Y125-H127 AromaticContact CE1-ND1 3.86Å; H127-Y184 AromaticContact CE1-CD2 3.53Å; H127-Y184 AromaticContact CE1-CE1 3.93Å; H127-Y184 AromaticContact CE1-CE2 3.31Å; H127-Y184 WeakPolarHBondContact CE1-CE2 3.43Å; H127-Y184 AromaticContact CE1-CG 3.95Å; H127-Y184 AromaticContact CE1-CZ 3.51Å; H127-Y184 PolarHBondContact CE1-O 3.15Å; H127-Y184 VanDerWaalsContact CE1-O 3.28Å; H127-Y184 AromaticContact ND1-CE2 3.97Å; H127-Y184 AromaticContact ND1-CZ 3.82Å; H127-Y184 AromaticContact NE2-CE2 3.98Å; H127-Y184 PolarHBondContact NE2-O 2.76Å
128N94.1Very high96.7Very high133 Ų13368.6 Ų68.671%0.71137%0.366SS*.THydrogen-bonded Turntrans-75.3-40.4-177.1-74.1-46.2000111.7D126D126-N128 VanDerWaalsContact C-N 3.33Å; D126-N128 PolarHBondContact O-N 3.18Å; D126-N128 WeakPolarHBondContact OD1-CB 3.43Å; D126-N128 PolarHBondContact OD1-N 2.74Å
129S96.2Very high96.6Very high54 Ų5473.4 Ų73.438%0.37839%0.392SS..THydrogen-bonded Turntrans-90.1-11.3179.463.70000113.7D126 L131D126-S129 WeakPolarHBondContact CB-OG 3.49Å; D126-S129 PolarHBondContact OD1-N 2.79Å; D126-S129 PolarHBondContact OD2-OG 3.24Å; S129-L131 PolarHBondContact O-N 2.88Å; S129-L131 WeakPolarHBondContact OG-CB 3.3Å
130D96.6Very high96.6Very high47 Ų4774 Ų7425%0.25140%0.396SS..THydrogen-bonded Turntrans54.535.5-169.8-172.836.9000112.2Y125 D126 K142 G181 P182Y125-D130 WeakPolarHBondContact CE2-OD1 3.4Å; Y125-D130 PolarHBondContact OH-OD1 3.29Å; D126-D130 WeakPolarHBondContact O-CA 3.18Å; D126-D130 PolarHBondContact O-N 3.25Å; D130-K142 IonicContact OD1-NZ 2.69Å; D130-K142 PolarHBondContact OD1-NZ 3.33Å; D130-K142 IonicContact OD2-NZ 2.71Å; D130-G181 VanDerWaalsContact OD2-C 3.23Å; D130-G181 WeakPolarHBondContact OD2-CA 3.47Å; D130-G181 PolarHBondContact OD2-N 2.95Å; D130-P182 HydrophobicContact CB-CG 4.25Å
131L97Very high96.6Very high112 Ų11267.8 Ų67.859%0.58637%0.369SS*.EExtended strand (participates in β ladder)trans-109.8139.8180-63.2179000110.9D126 S129D126-L131 PolarHBondContact N-O 3.01Å; D126-L131 PolarHBondContact O-N 3.3Å; S129-L131 PolarHBondContact O-N 2.88Å; S129-L131 WeakPolarHBondContact OG-CB 3.3Å
132C97.5Very high96.6Very high48 Ų4867.4 Ų67.432%0.32437%0.367SS..EExtended strand (participates in β ladder)trans-96.9139.8166.9-166.20000108.7Y124 H136 C138Y124-C132 CarbonylContact O-C 3.54Å; Y124-C132 WeakPolarHBondContact O-CA 3.32Å; C132-H136 VanDerWaalsContact SG-C 3.59Å; C132-H136 PolarHBondContact SG-O 2.8Å; C132-C138 VanDerWaalsContact CA-SG 3.58Å; C132-C138 HydrophobicContact CB-CB 3.68Å; C132-C138 WeakPolarHBondContact CB-SG 3.31Å; C132-C138 WeakPolarHBondContact SG-CB 3.29Å; C132-C138 PolarHBondContact SG-N 2.74Å; C132-C138 CovalentContact SG-SG 2.04Å; C132-C138 PolarHBondContact SG-SG 3.33Å
133E97.9Very high96.7Very high101 Ų10166.3 Ų66.347%0.47236%0.36SS..PPolyproline II helixtrans-56.2146.5176.1-70.6-175.3-16600111.5Y124 S135 H136Y124-E133 PolarHBondContact O-N 3.37Å; E133-S135 PolarHBondContact O-N 2.85Å; E133-H136 WeakPolarHBondContact O-CB 3.5Å; E133-H136 PolarHBondContact O-N 3.41Å; E133-H136 VanDerWaalsContact O-N 3.09Å
134P96.6Very high96.8Very high115 Ų11561.3 Ų61.375%0.74733%0.333SS*.THydrogen-bonded Turntrans-55136.8179.5-25.334.1000112.5H136P134-H136 PolarHBondContact O-N 3.02Å
135S93.4Very high96.8Very high124 Ų12457.2 Ų57.287%0.86732%0.317SS*.THydrogen-bonded Turntrans72.62-177.9-33.20000115.7E133E133-S135 PolarHBondContact O-N 2.85Å
136H94.8Very high96.8Very high72 Ų7256.7 Ų56.733%0.33332%0.315SS..  trans-100.8158.8171.7-69.2-86000111.5Y124 C132 E133 P134Y124-H136 AromaticContact CD1-CD2 3.83Å; Y124-H136 AromaticContact CD1-CE1 3.51Å; Y124-H136 AromaticContact CD1-CG 3.83Å; Y124-H136 AromaticContact CD1-ND1 3.63Å; Y124-H136 AromaticContact CD1-NE2 3.67Å; Y124-H136 HydrophobicContact CD2-CB 4.28Å; Y124-H136 AromaticContact CD2-CE1 3.85Å; Y124-H136 AromaticContact CD2-CG 3.83Å; Y124-H136 AromaticContact CD2-ND1 3.28Å; Y124-H136 VanDerWaalsContact CD2-ND1 3.28Å; Y124-H136 WeakPolarHBondContact CD2-ND1 3.12Å; Y124-H136 AromaticContact CE1-CE1 3.27Å; Y124-H136 WeakPolarHBondContact CE1-CE1 3.22Å; Y124-H136 AromaticContact CE1-ND1 3.75Å; Y124-H136 AromaticContact CE1-NE2 3.68Å; Y124-H136 AromaticContact CE2-CE1 3.65Å; Y124-H136 AromaticContact CE2-ND1 3.42Å; Y124-H136 WeakPolarHBondContact CE2-ND1 3.41Å; Y124-H136 HydrophobicContact CG-CB 4.04Å; Y124-H136 AromaticContact CG-CE1 3.78Å; Y124-H136 AromaticContact CG-CG 3.53Å; Y124-H136 AromaticContact CG-ND1 3.39Å; Y124-H136 AromaticContact CZ-CE1 3.34Å; Y124-H136 AromaticContact CZ-ND1 3.65Å; C132-H136 VanDerWaalsContact SG-C 3.59Å; C132-H136 PolarHBondContact SG-O 2.8Å; E133-H136 WeakPolarHBondContact O-CB 3.5Å; E133-H136 PolarHBondContact O-N 3.41Å; E133-H136 VanDerWaalsContact O-N 3.09Å; P134-H136 PolarHBondContact O-N 3.02Å
137H93.4Very high96.9Very high147 Ų14755.5 Ų55.568%0.68132%0.316SS*.  trans-110.4138167.8-56.394.2000106.8E121E121-H137 VanDerWaalsContact CB-O 3.31Å; E121-H137 WeakPolarHBondContact CB-O 3.45Å; E121-H137 WeakPolarHBondContact CG-O 3.42Å; E121-H137 VanDerWaalsContact OE2-O 3.14Å
138C97.5Very high97Very high4 Ų460.9 Ų60.93%0.02734%0.341CS..  trans-126.5-5.2179.2-610000112.6E121 Y124 Y125 C132 T140 Y141 K142E121-C138 VanDerWaalsContact OE2-C 3.25Å; E121-C138 VanDerWaalsContact OE2-CA 3.26Å; E121-C138 WeakPolarHBondContact OE2-CA 3.24Å; Y124-C138 PolarHBondContact O-SG 3.21Å; Y125-C138 HydrophobicContact CD2-CB 3.86Å; Y125-C138 HydrophobicContact CG-CB 4.25Å; C132-C138 VanDerWaalsContact CA-SG 3.58Å; C132-C138 HydrophobicContact CB-CB 3.68Å; C132-C138 WeakPolarHBondContact CB-SG 3.31Å; C132-C138 WeakPolarHBondContact SG-CB 3.29Å; C132-C138 PolarHBondContact SG-N 2.74Å; C132-C138 CovalentContact SG-SG 2.04Å; C132-C138 PolarHBondContact SG-SG 3.33Å; C138-T140 VanDerWaalsContact C-N 3.27Å; C138-T140 PolarHBondContact O-N 3.16Å; C138-Y141 PolarHBondContact O-N 3.07Å; C138-K142 WeakPolarHBondContact O-CG 3.49Å; C138-K142 PolarHBondContact O-N 3.32Å
139N96.7Very high97.2Very high102 Ų10254.7 Ų54.755%0.54531%0.308SS..Hα-helixtrans-69.7-25.3-176.2-75.5-20.4000112.3Q143N139-Q143 WeakPolarHBondContact O-CB 3.47Å; N139-Q143 PolarHBondContact O-N 3.38Å
140T97.6Very high97.3Very high23 Ų2354 Ų5414%0.14131%0.305CS..Hα-helixtrans-74.4-41.1178.275.90000110.8N104 W118 E121 C138 Q143 I144N104-T140 HydrophobicContact CB-CG2 4.32Å; N104-T140 PolarHBondContact ND2-O 3.38Å; N104-T140 WeakPolarHBondContact OD1-CA 3.49Å; W118-T140 WeakPolarHBondContact CA-OG1 3.47Å; W118-T140 VanDerWaalsContact CB-OG1 3.24Å; W118-T140 WeakPolarHBondContact CB-OG1 3.33Å; E121-T140 PolarHBondContact OE1-OG1 3.26Å; E121-T140 WeakPolarHBondContact OE2-CB 3.31Å; E121-T140 PolarHBondContact OE2-N 2.96Å; E121-T140 PolarHBondContact OE2-OG1 3.37Å; C138-T140 VanDerWaalsContact C-N 3.27Å; C138-T140 PolarHBondContact O-N 3.16Å; T140-Q143 PolarHBondContact O-N 2.04Å; T140-I144 WeakPolarHBondContact O-CG1 2.97Å; T140-I144 PolarHBondContact O-N 2.85Å
141Y98.4Very high97.4Very high4 Ų454.5 Ų54.52%0.01630%0.304CS..Hα-helixtrans-55.3-57.4166157.2-108.8000111.1R49 W118 M119 E121 Y125 C138 Q143 I144 V145 Y184R49-Y141 PolarHBondContact NH1-OH 3.46Å; W118-Y141 WeakPolarHBondContact O-CB 3.46Å; M119-Y141 HydrophobicContact CE-CD2 3.74Å; M119-Y141 HydrophobicContact CE-CE2 3.87Å; M119-Y141 HydrophobicContact SD-CD2 4.04Å; E121-Y141 PolarHBondContact OE2-N 3.41Å; E121-Y141 VanDerWaalsContact OE2-N 3.13Å; Y125-Y141 HydrophobicContact CD1-CD1 4.13Å; Y125-Y141 AromaticContact CD1-CE1 3.48Å; Y125-Y141 HydrophobicContact CD1-CE1 3.48Å; Y125-Y141 VanDerWaalsContact CD1-CE1 3.48Å; Y125-Y141 HydrophobicContact CE1-CE1 4.04Å; Y125-Y141 HydrophobicContact CG-CD1 4.2Å; Y125-Y141 HydrophobicContact CG-CE1 4.01Å; C138-Y141 PolarHBondContact O-N 3.07Å; Y141-Q143 PolarHBondContact O-N 3.43Å; Y141-I144 PolarHBondContact O-N 2.94Å; Y141-V145 HydrophobicContact CD2-CG1 4.42Å; Y141-V145 HydrophobicContact CD2-CG2 4.09Å; Y141-V145 HydrophobicContact CE1-CG2 4.1Å; Y141-V145 HydrophobicContact CE2-CB 4.37Å; Y141-V145 HydrophobicContact CE2-CG1 3.9Å; Y141-V145 HydrophobicContact CE2-CG2 3.55Å; Y141-V145 WeakPolarHBondContact O-CG2 3.37Å; Y141-V145 PolarHBondContact O-N 3.44Å; Y141-Y184 PolarHBondContact OH-OH 3.32Å
142K98.4Very high97.5Very high10 Ų1049.2 Ų49.24%0.04328%0.276CS..Hα-helixtrans-55.2-42.1-176.4-71.4178.765.9167.20111.3Y125 D130 C138 I144 V145 E146 V178 G181 P183Y125-K142 HydrophobicContact CD2-CD 4.2Å; Y125-K142 HydrophobicContact CD2-CG 4.42Å; Y125-K142 HydrophobicContact CE2-CD 3.67Å; Y125-K142 HydrophobicContact CE2-CG 4.15Å; D130-K142 IonicContact OD1-NZ 2.69Å; D130-K142 PolarHBondContact OD1-NZ 3.33Å; D130-K142 IonicContact OD2-NZ 2.71Å; C138-K142 WeakPolarHBondContact O-CG 3.49Å; C138-K142 PolarHBondContact O-N 3.32Å; K142-I144 VanDerWaalsContact C-N 3.29Å; K142-I144 PolarHBondContact O-N 3.16Å; K142-V145 CarbonylContact O-C 3.37Å; K142-V145 PolarHBondContact O-N 2.87Å; K142-E146 WeakPolarHBondContact O-CA 3.29Å; K142-E146 VanDerWaalsContact O-CB 3.25Å; K142-E146 WeakPolarHBondContact O-CB 3.4Å; K142-E146 PolarHBondContact O-N 3.17Å; K142-V178 HydrophobicContact CB-CG2 3.63Å; K142-G181 VanDerWaalsContact CE-O 3.31Å; K142-G181 WeakPolarHBondContact CE-O 3.27Å; K142-G181 PolarHBondContact NZ-O 3.3Å; K142-P183 HydrophobicContact CB-CB 4.12Å; K142-P183 HydrophobicContact CB-CG 4.38Å; K142-P183 HydrophobicContact CG-CB 4.35Å; K142-P183 HydrophobicContact CG-CG 4.11Å
143Q98.6Very high97.6Very high2 Ų246.9 Ų46.91%0.00926%0.261CS..Hα-helixtrans-58.6-35.9178.6-177.963.385.400113.8N139 T140 Y141 T149 Y174 P176 V178N139-Q143 WeakPolarHBondContact O-CB 3.47Å; N139-Q143 PolarHBondContact O-N 3.38Å; T140-Q143 PolarHBondContact O-N 2.04Å; Y141-Q143 PolarHBondContact O-N 3.43Å; Q143-T149 PolarHBondContact NE2-OG1 3.31Å; Q143-Y174 HydrophobicContact CG-CD1 4.05Å; Q143-Y174 HydrophobicContact CG-CD2 3.3Å; Q143-Y174 HydrophobicContact CG-CE1 4.36Å; Q143-Y174 HydrophobicContact CG-CE2 3.67Å; Q143-Y174 HydrophobicContact CG-CG 3.51Å; Q143-P176 PolarHBondContact NE2-O 3.13Å; Q143-V178 HydrophobicContact CB-CB 4.22Å; Q143-V178 HydrophobicContact CB-CG1 4.34Å
144I98.8Very high97.6Very high0 Ų042.2 Ų42.20%024%0.239CC..Hα-helixtrans-71.9-42.2179.2-64.6165.1000110.8H45 R46 V115 W118 M119 T140 Y141 K142H45-I144 HydrophobicContact CB-CG2 4.41Å; R46-I144 WeakPolarHBondContact CD-O 3.35Å; R46-I144 VanDerWaalsContact CG-O 3.24Å; R46-I144 WeakPolarHBondContact CG-O 3.48Å; R46-I144 PolarHBondContact NH1-O 3.29Å; V115-I144 HydrophobicContact CG1-CD1 4.17Å; W118-I144 HydrophobicContact CB-CD1 3.72Å; W118-I144 HydrophobicContact CE3-CD1 4.06Å; M119-I144 HydrophobicContact CG-CD1 3.99Å; M119-I144 HydrophobicContact SD-CB 3.88Å; M119-I144 HydrophobicContact SD-CD1 3.67Å; M119-I144 HydrophobicContact SD-CG1 4.4Å; M119-I144 HydrophobicContact SD-CG2 3.65Å; T140-I144 WeakPolarHBondContact O-CG1 2.97Å; T140-I144 PolarHBondContact O-N 2.85Å; Y141-I144 PolarHBondContact O-N 2.94Å; K142-I144 VanDerWaalsContact C-N 3.29Å; K142-I144 PolarHBondContact O-N 3.16Å
145V98.5Very high97.7Very high0 Ų036.8 Ų36.80%020%0.203CC..Hα-helixtrans-95.42.4-176-60.90000113.9R49 L64 M119 Y141 K142 A147 P183 Y184R49-V145 HydrophobicContact CG-CG1 4.33Å; L64-V145 HydrophobicContact CD1-CB 4.14Å; L64-V145 WeakPolarHBondContact CD1-O 3.34Å; M119-V145 HydrophobicContact CE-CG1 3.98Å; M119-V145 HydrophobicContact SD-CG1 4.36Å; Y141-V145 HydrophobicContact CD2-CG1 4.42Å; Y141-V145 HydrophobicContact CD2-CG2 4.09Å; Y141-V145 HydrophobicContact CE1-CG2 4.1Å; Y141-V145 HydrophobicContact CE2-CB 4.37Å; Y141-V145 HydrophobicContact CE2-CG1 3.9Å; Y141-V145 HydrophobicContact CE2-CG2 3.55Å; Y141-V145 WeakPolarHBondContact O-CG2 3.37Å; Y141-V145 PolarHBondContact O-N 3.44Å; K142-V145 CarbonylContact O-C 3.37Å; K142-V145 PolarHBondContact O-N 2.87Å; V145-A147 PolarHBondContact O-N 3.08Å; V145-P183 HydrophobicContact CG2-CB 3.93Å; V145-P183 HydrophobicContact CG2-CG 3.81Å; V145-Y184 HydrophobicContact CB-CD1 4.11Å; V145-Y184 HydrophobicContact CB-CE1 3.82Å; V145-Y184 HydrophobicContact CG2-CD1 4.1Å; V145-Y184 HydrophobicContact CG2-CE1 3.66Å; V145-Y184 WeakPolarHBondContact O-CD1 3.24Å
146E98.5Very high97.9Very high10 Ų1032.2 Ų32.25%0.04717%0.167CC..  trans-59.2120.2178.4173.759.7-123.300110.9R46 K142 Q148 T149 P183R46-E146 PolarHBondContact NH1-O 3.04Å; R46-E146 PolarHBondContact NH2-O 3.37Å; K142-E146 WeakPolarHBondContact O-CA 3.29Å; K142-E146 VanDerWaalsContact O-CB 3.25Å; K142-E146 WeakPolarHBondContact O-CB 3.4Å; K142-E146 PolarHBondContact O-N 3.17Å; E146-Q148 HydrophobicContact CG-CB 4.49Å; E146-Q148 PolarHBondContact O-N 3.37Å; E146-Q148 PolarHBondContact OE1-N 2.95Å; E146-T149 WeakPolarHBondContact CB-OG1 3.46Å; E146-T149 VanDerWaalsContact CG-OG1 3.25Å; E146-T149 WeakPolarHBondContact CG-OG1 3.2Å; E146-T149 PolarHBondContact O-N 3.15Å; E146-T149 VanDerWaalsContact O-N 3.15Å; E146-P183 CarbonylContact C-O 3.58Å; E146-P183 VanDerWaalsContact CA-O 3.32Å; E146-P183 WeakPolarHBondContact CA-O 3.47Å; E146-P183 HydrophobicContact CB-CB 4.48Å; E146-P183 WeakPolarHBondContact OE2-CA 3.21Å
147A98.3Very high98Very high50 Ų5030 Ų3041%0.41316%0.159SC..THydrogen-bonded Turntrans-60.3-36.7-175.100000111.8L64 V145 P183L64-A147 HydrophobicContact CD2-CB 3.94Å; V145-A147 PolarHBondContact O-N 3.08Å; A147-P183 WeakPolarHBondContact CB-O 3.42Å; A147-P183 PolarHBondContact N-O 3.42Å
148Q97.9Very high98Very high121 Ų12130.2 Ų30.257%0.56515%0.154SC*.THydrogen-bonded Turntrans-80.6-19.1-178.6-60.3-171.34.200113.6E146 A150 P176 M179E146-Q148 HydrophobicContact CG-CB 4.49Å; E146-Q148 PolarHBondContact O-N 3.37Å; E146-Q148 PolarHBondContact OE1-N 2.95Å; Q148-A150 PolarHBondContact O-N 3.38Å; Q148-P176 HydrophobicContact CB-CG 4.09Å; Q148-P176 WeakPolarHBondContact O-CD 3.13Å; Q148-P176 VanDerWaalsContact O-CG 3.22Å; Q148-P176 WeakPolarHBondContact O-CG 3.36Å; Q148-M179 PolarHBondContact OE1-SD 3.28Å; Q148-M179 VanDerWaalsContact OE1-SD 3.34Å
149T98.7Very high97.9Very high3 Ų330.1 Ų30.12%0.01815%0.153CC..  trans-65.8126.9177.1-61.60000109.2R46 L67 Q143 E146 Y174 P176R46-T149 PolarHBondContact NH2-O 3.29Å; L67-T149 HydrophobicContact CD2-CG2 3.86Å; L67-T149 WeakPolarHBondContact CD2-O 3.49Å; Q143-T149 PolarHBondContact NE2-OG1 3.31Å; E146-T149 WeakPolarHBondContact CB-OG1 3.46Å; E146-T149 VanDerWaalsContact CG-OG1 3.25Å; E146-T149 WeakPolarHBondContact CG-OG1 3.2Å; E146-T149 PolarHBondContact O-N 3.15Å; E146-T149 VanDerWaalsContact O-N 3.15Å; T149-Y174 HydrophobicContact CG2-CD1 4.16Å; T149-P176 PolarHBondContact OG1-O 3.2Å; T149-P176 VanDerWaalsContact OG1-O 3.05Å
150A98.6Very high97.5Very high38 Ų3834.7 Ų34.731%0.31417%0.171SC..  trans-120.7-26.1-175.100000113L67 E68 Q148 S175L67-A150 WeakPolarHBondContact CA-O 3.03Å; E68-A150 PolarHBondContact N-O 3.07Å; Q148-A150 PolarHBondContact O-N 3.38Å; A150-S175 PolarHBondContact N-O 3.03Å
151Y98.9Very high97.1Very high59 Ų5941.2 Ų41.223%0.23120%0.2CC..EExtended strand (participates in β ladder)trans-125.8142.6-175-60.1-84.4000111.5E68 D70 W98 Y174 S175E68-Y151 HydrophobicContact CB-CD1 3.83Å; E68-Y151 HydrophobicContact CB-CE1 3.83Å; E68-Y151 VanDerWaalsContact O-CA 3.32Å; E68-Y151 WeakPolarHBondContact O-CA 3.09Å; E68-Y151 WeakPolarHBondContact OE2-CE1 3.26Å; D70-Y151 HydrophobicContact CB-CD1 4.37Å; W98-Y151 HydrophobicContact CH2-CD1 4.14Å; W98-Y151 AromaticContact CH2-CD2 3.17Å; W98-Y151 HydrophobicContact CH2-CD2 3.17Å; W98-Y151 HydrophobicContact CH2-CE1 4.07Å; W98-Y151 AromaticContact CH2-CE2 3.08Å; W98-Y151 HydrophobicContact CH2-CE2 3.08Å; W98-Y151 AromaticContact CH2-CG 3.73Å; W98-Y151 HydrophobicContact CH2-CG 3.73Å; W98-Y151 AromaticContact CH2-CZ 3.57Å; W98-Y151 AromaticContact CZ2-CD1 3.85Å; W98-Y151 HydrophobicContact CZ2-CD1 3.85Å; W98-Y151 AromaticContact CZ2-CD2 3.52Å; W98-Y151 HydrophobicContact CZ2-CD2 3.52Å; W98-Y151 HydrophobicContact CZ2-CE1 4.1Å; W98-Y151 AromaticContact CZ2-CE2 3.81Å; W98-Y151 HydrophobicContact CZ2-CE2 3.81Å; W98-Y151 AromaticContact CZ2-CG 3.55Å; W98-Y151 HydrophobicContact CZ2-CG 3.55Å; W98-Y151 AromaticContact CZ3-CD2 3.77Å; W98-Y151 HydrophobicContact CZ3-CD2 3.77Å; W98-Y151 AromaticContact CZ3-CE2 3.78Å; W98-Y151 HydrophobicContact CZ3-CE2 3.78Å; Y151-Y174 VanDerWaalsContact O-CA 3.31Å; Y151-Y174 WeakPolarHBondContact O-CA 3.24Å; Y151-S175 PolarHBondContact N-O 2.97Å; Y151-S175 PolarHBondContact O-N 2.8Å
152V98.9Very high96.6Very high0 Ų043.4 Ų43.40%021%0.209CC..EExtended strand (participates in β ladder)trans-137.5145.7172.963.50000110.5L39 L67 E68 W69 D70 C172 Y173 Y174L39-V152 HydrophobicContact CD1-CG1 3.73Å; L67-V152 HydrophobicContact CB-CG1 3.86Å; L67-V152 HydrophobicContact CD1-CB 3.94Å; L67-V152 HydrophobicContact CD1-CG1 3.86Å; E68-V152 PolarHBondContact O-N 3.19Å; W69-V152 CarbonylContact C-O 3.59Å; W69-V152 VanDerWaalsContact CA-O 3.31Å; W69-V152 WeakPolarHBondContact CA-O 3.4Å; D70-V152 PolarHBondContact N-O 3.06Å; V152-C172 HydrophobicContact CG2-CB 4.24Å; V152-Y173 WeakPolarHBondContact CA-O 3.13Å; V152-Y174 HydrophobicContact CB-CD1 3.96Å; V152-Y174 HydrophobicContact CB-CE1 4.14Å; V152-Y174 HydrophobicContact CG2-CD1 3.66Å; V152-Y174 HydrophobicContact CG2-CE1 3.43Å; V152-Y174 VanDerWaalsContact CG2-CE1 3.43Å
153G98.7Very high96Very high0 Ų051.3 Ų51.30%025%0.246CC..EExtended strand (participates in β ladder)trans-147.5137.8165.200000109.6C172 Y173G153-C172 WeakPolarHBondContact O-CA 3.11Å; G153-Y173 PolarHBondContact N-O 3.34Å; G153-Y173 PolarHBondContact O-N 2.94Å
154C98.8Very high95Very high3 Ų360.7 Ų60.72%0.0228%0.282CS..EExtended strand (participates in β ladder)trans-120.7158.2-174.1-53.60000112L30 M38 W69 A171 C172L30-C154 WeakPolarHBondContact CD1-O 3.38Å; L30-C154 HydrophobicContact CD2-CB 4.1Å; M38-C154 HydrophobicContact CE-CB 4.1Å; M38-C154 HydrophobicContact CG-CB 4.41Å; W69-C154 HydrophobicContact CH2-CB 3.97Å; W69-C154 HydrophobicContact CZ3-CB 4.33Å; C154-A171 CarbonylContact C-O 3.49Å; C154-A171 WeakPolarHBondContact CA-O 3.31Å; C154-A171 WeakPolarHBondContact CB-O 3.31Å; C154-C172 HydrophobicContact CB-CB 4.1Å; C154-C172 WeakPolarHBondContact CB-SG 3.31Å; C154-C172 WeakPolarHBondContact SG-CB 3.44Å; C154-C172 CovalentContact SG-SG 2.05Å; C154-C172 PolarHBondContact SG-SG 2.78Å
155G98.2Very high94.1Very high0 Ų064 Ų640%030%0.304CS..EExtended strand (participates in β ladder)trans-143.8158.3179.700000110.2A171G155-A171 PolarHBondContact N-O 3.36Å; G155-A171 PolarHBondContact O-N 3.16Å; G155-A171 VanDerWaalsContact O-O 3.1Å
156Y97.6Very high93.5Very high28 Ų2866.2 Ų66.211%0.1132%0.32CS..EExtended strand (participates in β ladder)trans-149.2156.1168.979.6-92.1000112.2L30 E34 Q78 S81 L111 R158 M168 L169L30-Y156 HydrophobicContact CD1-CD1 3.59Å; L30-Y156 HydrophobicContact CD1-CE1 4.24Å; L30-Y156 HydrophobicContact CG-CD1 4.01Å; L30-Y156 HydrophobicContact CG-CE1 4.29Å; E34-Y156 PolarHBondContact OE1-OH 2.8Å; Q78-Y156 PolarHBondContact NE2-O 3.23Å; Q78-Y156 PolarHBondContact OE1-O 3.32Å; S81-Y156 WeakPolarHBondContact OG-CA 3.13Å; L111-Y156 HydrophobicContact CD1-CE1 4.49Å; L111-Y156 HydrophobicContact CD2-CD1 3.79Å; L111-Y156 HydrophobicContact CD2-CE1 4.44Å; L111-Y156 HydrophobicContact CD2-CG 4.18Å; Y156-R158 HydrophobicContact CE2-CG 4.48Å; Y156-M168 HydrophobicContact CD1-CE 4.18Å; Y156-M168 HydrophobicContact CD2-CB 4.45Å; Y156-M168 HydrophobicContact CD2-CE 3.41Å; Y156-M168 VanDerWaalsContact CD2-CE 3.41Å; Y156-M168 HydrophobicContact CD2-CG 4.15Å; Y156-M168 HydrophobicContact CD2-SD 4.39Å; Y156-M168 HydrophobicContact CE1-CE 4.37Å; Y156-M168 HydrophobicContact CE2-CE 3.64Å; Y156-M168 HydrophobicContact CE2-SD 4.41Å; Y156-M168 HydrophobicContact CG-CE 3.7Å; Y156-L169 VanDerWaalsContact CA-O 3.24Å; Y156-L169 WeakPolarHBondContact CA-O 3.45Å
157T96.3Very high93.2Very high26 Ų2667.4 Ų67.416%0.1633%0.326CS..EExtended strand (participates in β ladder)trans-137.5134.1170.5-64.10000109.6Q78 S81 E82 C159 M168 L169Q78-T157 PolarHBondContact NE2-OG1 3.25Å; S81-T157 WeakPolarHBondContact O-CB 3.36Å; S81-T157 PolarHBondContact OG-N 2.93Å; S81-T157 PolarHBondContact OG-OG1 2.91Å; E82-T157 WeakPolarHBondContact CA-OG1 3.22Å; E82-T157 WeakPolarHBondContact CG-OG1 3.33Å; E82-T157 PolarHBondContact N-OG1 2.89Å; T157-C159 PolarHBondContact O-N 3.35Å; T157-M168 CarbonylContact O-C 3.57Å; T157-M168 WeakPolarHBondContact O-CA 3.28Å; T157-L169 PolarHBondContact N-O 2.62Å; T157-L169 PolarHBondContact O-N 3.5Å
158R94.6Very high93.1Very high152 Ų15265.4 Ų65.457%0.57431%0.309SS*.EExtended strand (participates in β ladder)trans-76.5116166.9-71.5-177.2-174.394.96.3108.1Y156 N167 M168Y156-R158 HydrophobicContact CE2-CG 4.48Å; R158-N167 CarbonylContact C-O 3.54Å; R158-N167 WeakPolarHBondContact CA-O 3.43Å; R158-M168 HydrophobicContact CG-CG 3.62Å
159C94.6Very high93Very high1 Ų159.7 Ų59.71%0.00728%0.282CS..  trans-105.5121-175.9-61.90000109.5C84 T157 E161 Y162 N167C84-C159 WeakPolarHBondContact CA-SG 3.5Å; C84-C159 HydrophobicContact CB-CB 3.66Å; C84-C159 WeakPolarHBondContact CB-SG 3.33Å; C84-C159 VanDerWaalsContact SG-CA 3.52Å; C84-C159 WeakPolarHBondContact SG-CB 3.43Å; C84-C159 CovalentContact SG-SG 2.04Å; C84-C159 PolarHBondContact SG-SG 3.27Å; T157-C159 PolarHBondContact O-N 3.35Å; C159-E161 PolarHBondContact O-N 3.49Å; C159-Y162 HydrophobicContact CB-CD2 3.55Å; C159-Y162 HydrophobicContact CB-CE2 3.84Å; C159-Y162 PolarHBondContact O-N 3.2Å; C159-Y162 VanDerWaalsContact O-N 3.15Å; C159-N167 PolarHBondContact N-O 2.99Å
160E89.9Confident93Very high199 Ų19959.5 Ų59.593%0.9328%0.281SS*.THydrogen-bonded Turntrans-64.1-21.4-176.5-62.1-177.9173.700113.3Y162E160-Y162 PolarHBondContact O-N 3.14Å
161E88.5Confident93Very high159 Ų15957.7 Ų57.774%0.74327%0.266SS*.THydrogen-bonded Turntrans-73.2-14.7178.4-59.6-180-166.500113.3C159C159-E161 PolarHBondContact O-N 3.49Å
162Y88Confident93Very high50 Ų5054.9 Ų54.920%0.19626%0.255CS..SBendtrans-103.9136177.4-59.9-50.4000111.3C84 P86 I107 C159 E160 N167C84-Y162 PolarHBondContact O-OH 2.8Å; P86-Y162 WeakPolarHBondContact CD-OH 3.1Å; P86-Y162 WeakPolarHBondContact CG-OH 3.38Å; I107-Y162 HydrophobicContact CD1-CD1 3.68Å; I107-Y162 HydrophobicContact CD1-CD2 3.68Å; I107-Y162 HydrophobicContact CD1-CE1 3.47Å; I107-Y162 VanDerWaalsContact CD1-CE1 3.47Å; I107-Y162 HydrophobicContact CD1-CE2 3.49Å; I107-Y162 VanDerWaalsContact CD1-CE2 3.49Å; I107-Y162 HydrophobicContact CD1-CG 3.84Å; I107-Y162 VanDerWaalsContact CD1-CZ 3.41Å; I107-Y162 HydrophobicContact CG1-CD2 4.13Å; I107-Y162 HydrophobicContact CG1-CE2 4.1Å; I107-Y162 HydrophobicContact CG2-CD2 4.23Å; I107-Y162 HydrophobicContact CG2-CG 4.21Å; C159-Y162 HydrophobicContact CB-CD2 3.55Å; C159-Y162 HydrophobicContact CB-CE2 3.84Å; C159-Y162 PolarHBondContact O-N 3.2Å; C159-Y162 VanDerWaalsContact O-N 3.15Å; E160-Y162 PolarHBondContact O-N 3.14Å; Y162-N167 VanDerWaalsContact O-CB 3.22Å; Y162-N167 WeakPolarHBondContact O-CB 3.42Å
163E84.5Confident93Very high176 Ų17655.4 Ų55.482%0.82226%0.257SS*.PPolyproline II helixtrans-73.9135.7-176.6-66.5-172.617200112.1S166E163-S166 CarbonylContact O-C 3.55Å; E163-S166 PolarHBondContact O-N 3.03Å; E163-S166 VanDerWaalsContact O-N 3.16Å
164Y78.8Confident93Very high199 Ų19955.4 Ų55.478%0.7826%0.257SS*.THydrogen-bonded Turntrans-58139.1168.6-178.6-86.5000110.3
165P79.8Confident93Very high71 Ų7155.5 Ų55.546%0.46126%0.257SS..THydrogen-bonded Turncis-87.6-13.812.433.4-35.4000116S109 N167S109-P165 WeakPolarHBondContact CA-O 3.34Å; S109-P165 WeakPolarHBondContact CB-O 3.32Å; P165-N167 PolarHBondContact O-N 3.1Å
166S86.1Confident93Very high46 Ų4657.2 Ų57.232%0.32227%0.268SS..SBendtrans-96.579.8-175.7-63.50000110.8I107 E163I107-S166 WeakPolarHBondContact CG2-O 3.33Å; E163-S166 CarbonylContact O-C 3.55Å; E163-S166 PolarHBondContact O-N 3.03Å; E163-S166 VanDerWaalsContact O-N 3.16Å
167N92.6Very high93Very high34 Ų3461 Ų6118%0.18229%0.285CS..  trans-125.67.3-177.373.8-23.7000114.8R158 C159 Y162 P165R158-N167 CarbonylContact C-O 3.54Å; R158-N167 WeakPolarHBondContact CA-O 3.43Å; C159-N167 PolarHBondContact N-O 2.99Å; Y162-N167 VanDerWaalsContact O-CB 3.22Å; Y162-N167 WeakPolarHBondContact O-CB 3.42Å; P165-N167 PolarHBondContact O-N 3.1Å
168M95.3Very high92.9Very high9 Ų961 Ų614%0.04429%0.286CS..EExtended strand (participates in β ladder)trans-93.9117.5172.2-65.3164.454.600109.7I107 H108 S109 L111 Y156 T157 R158 I170I107-M168 VanDerWaalsContact CA-O 3.29Å; I107-M168 WeakPolarHBondContact CA-O 3.39Å; H108-M168 PolarHBondContact N-O 2.81Å; H108-M168 VanDerWaalsContact O-CB 3.31Å; H108-M168 WeakPolarHBondContact O-CB 3.27Å; H108-M168 PolarHBondContact O-N 3Å; H108-M168 VanDerWaalsContact O-N 3.11Å; S109-M168 VanDerWaalsContact O-SD 3.32Å; L111-M168 HydrophobicContact CD2-CE 3.85Å; L111-M168 HydrophobicContact CG-CE 4.06Å; Y156-M168 HydrophobicContact CD1-CE 4.18Å; Y156-M168 HydrophobicContact CD2-CB 4.45Å; Y156-M168 HydrophobicContact CD2-CE 3.41Å; Y156-M168 VanDerWaalsContact CD2-CE 3.41Å; Y156-M168 HydrophobicContact CD2-CG 4.15Å; Y156-M168 HydrophobicContact CD2-SD 4.39Å; Y156-M168 HydrophobicContact CE1-CE 4.37Å; Y156-M168 HydrophobicContact CE2-CE 3.64Å; Y156-M168 HydrophobicContact CE2-SD 4.41Å; Y156-M168 HydrophobicContact CG-CE 3.7Å; T157-M168 CarbonylContact O-C 3.57Å; T157-M168 WeakPolarHBondContact O-CA 3.28Å; R158-M168 HydrophobicContact CG-CG 3.62Å; M168-I170 HydrophobicContact CB-CD1 4.13Å; M168-I170 HydrophobicContact CB-CG1 3.93Å; M168-I170 HydrophobicContact CE-CD1 4.18Å; M168-I170 HydrophobicContact CE-CG1 4.25Å; M168-I170 PolarHBondContact O-N 3.01Å
169L96.8Very high92.7Very high0 Ų058.8 Ų58.80%028%0.283CS..EExtended strand (participates in β ladder)trans-77.6107.6162179.955.9000107.8W80 S81 P86 I107 Y156 T157W80-L169 HydrophobicContact CH2-CD1 4.28Å; W80-L169 HydrophobicContact CH2-CD2 4.36Å; W80-L169 HydrophobicContact CZ3-CD1 3.92Å; W80-L169 HydrophobicContact CZ3-CD2 3.93Å; W80-L169 HydrophobicContact CZ3-CG 3.98Å; S81-L169 WeakPolarHBondContact CB-O 3.4Å; P86-L169 HydrophobicContact CB-CD1 3.88Å; I107-L169 HydrophobicContact CG1-CD1 4.11Å; Y156-L169 VanDerWaalsContact CA-O 3.24Å; Y156-L169 WeakPolarHBondContact CA-O 3.45Å; T157-L169 PolarHBondContact N-O 2.62Å; T157-L169 PolarHBondContact O-N 3.5Å
170I97.9Very high92.5Very high0 Ų064.3 Ų64.30%032%0.322CS..EExtended strand (participates in β ladder)trans-104.4134.6-178.6-62.1158.9000107.9M38 S105 A106 H108 L111 A114 W118 M168M38-I170 HydrophobicContact CE-CG2 4.35Å; S105-I170 CarbonylContact C-O 3.52Å; S105-I170 WeakPolarHBondContact CA-O 3.39Å; A106-I170 PolarHBondContact N-O 3.48Å; A106-I170 PolarHBondContact O-N 2.77Å; H108-I170 HydrophobicContact CB-CD1 4.06Å; L111-I170 HydrophobicContact CD2-CD1 4.11Å; L111-I170 HydrophobicContact CD2-CG1 4.04Å; L111-I170 HydrophobicContact CD2-CG2 4.19Å; A114-I170 HydrophobicContact CB-CB 4.22Å; A114-I170 HydrophobicContact CB-CD1 3.79Å; A114-I170 HydrophobicContact CB-CG2 4.06Å; W118-I170 HydrophobicContact CH2-CG2 4.42Å; M168-I170 HydrophobicContact CB-CD1 4.13Å; M168-I170 HydrophobicContact CB-CG1 3.93Å; M168-I170 HydrophobicContact CE-CD1 4.18Å; M168-I170 HydrophobicContact CE-CG1 4.25Å; M168-I170 PolarHBondContact O-N 3.01Å
171A98.1Very high92.8Very high0 Ų055.8 Ų55.80%029%0.288CS..EExtended strand (participates in β ladder)trans-135.9145.2177.200000111.4A77 W80 N104 C154 G155A77-A171 HydrophobicContact CB-CB 4.4Å; W80-A171 HydrophobicContact CE3-CB 3.55Å; W80-A171 HydrophobicContact CZ3-CB 3.8Å; N104-A171 CarbonylContact O-C 3.6Å; N104-A171 VanDerWaalsContact O-CA 3.26Å; N104-A171 WeakPolarHBondContact O-CA 3.21Å; C154-A171 CarbonylContact C-O 3.49Å; C154-A171 WeakPolarHBondContact CA-O 3.31Å; C154-A171 WeakPolarHBondContact CB-O 3.31Å; G155-A171 PolarHBondContact N-O 3.36Å; G155-A171 PolarHBondContact O-N 3.16Å; G155-A171 VanDerWaalsContact O-O 3.1Å
172C98.7Very high93.2Very high0 Ų051.1 Ų51.10%027%0.271CS..EExtended strand (participates in β ladder)trans-128.1135169.6-67.90000109.2M38 R103 N104 W118 V152 G153 C154 Y174M38-C172 WeakPolarHBondContact CE-SG 3.33Å; R103-C172 WeakPolarHBondContact CA-O 3.2Å; N104-C172 PolarHBondContact N-O 3.45Å; N104-C172 PolarHBondContact O-N 2.94Å; W118-C172 HydrophobicContact CH2-CB 4.18Å; W118-C172 HydrophobicContact CZ3-CB 4.16Å; V152-C172 HydrophobicContact CG2-CB 4.24Å; G153-C172 WeakPolarHBondContact O-CA 3.11Å; C154-C172 HydrophobicContact CB-CB 4.1Å; C154-C172 WeakPolarHBondContact CB-SG 3.31Å; C154-C172 WeakPolarHBondContact SG-CB 3.44Å; C154-C172 CovalentContact SG-SG 2.05Å; C154-C172 PolarHBondContact SG-SG 2.78Å; C172-Y174 HydrophobicContact CB-CE1 4.31Å; C172-Y174 HydrophobicContact CB-CE2 3.61Å; C172-Y174 VanDerWaalsContact CB-CZ 3.47Å; C172-Y174 WeakPolarHBondContact CB-OH 3.37Å; C172-Y174 WeakPolarHBondContact O-CD2 3.23Å; C172-Y174 WeakPolarHBondContact O-CE2 3.48Å
173Y98.7Very high93.7Very high10 Ų1048.8 Ų48.84%0.03926%0.262CS..EExtended strand (participates in β ladder)trans-107.8139.4176.1-8242.5000108.5A76 A77 W80 I92 V95 V101 G102 R103 V152 G153A76-Y173 HydrophobicContact CB-CD2 3.97Å; A76-Y173 HydrophobicContact CB-CE2 4.06Å; A77-Y173 HydrophobicContact CB-CD1 3.56Å; A77-Y173 HydrophobicContact CB-CE1 4.11Å; A77-Y173 HydrophobicContact CB-CG 4.07Å; W80-Y173 HydrophobicContact CB-CE1 4.13Å; W80-Y173 VanDerWaalsContact CB-OH 3.26Å; W80-Y173 WeakPolarHBondContact CB-OH 3.46Å; W80-Y173 VanDerWaalsContact CD1-OH 3.26Å; W80-Y173 HydrophobicContact CG-CE1 4.31Å; I92-Y173 HydrophobicContact CB-CE2 4.43Å; I92-Y173 HydrophobicContact CD1-CE2 4.25Å; I92-Y173 HydrophobicContact CG1-CE2 4.1Å; I92-Y173 HydrophobicContact CG2-CD2 4.02Å; I92-Y173 HydrophobicContact CG2-CE2 3.53Å; V95-Y173 HydrophobicContact CG2-CD2 4.21Å; V95-Y173 HydrophobicContact CG2-CE2 4.46Å; V101-Y173 HydrophobicContact CG1-CD2 3.62Å; V101-Y173 HydrophobicContact CG1-CE2 4.45Å; V101-Y173 HydrophobicContact CG1-CG 4.18Å; G102-Y173 CarbonylContact O-C 3.56Å; G102-Y173 VanDerWaalsContact O-CA 3.26Å; G102-Y173 WeakPolarHBondContact O-CA 3.3Å; R103-Y173 HydrophobicContact CB-CD1 4.16Å; R103-Y173 HydrophobicContact CB-CE1 3.96Å; R103-Y173 HydrophobicContact CG-CD1 3.94Å; R103-Y173 HydrophobicContact CG-CE1 3.5Å; V152-Y173 WeakPolarHBondContact CA-O 3.13Å; G153-Y173 PolarHBondContact N-O 3.34Å; G153-Y173 PolarHBondContact O-N 2.94Å
174Y98.7Very high94.4Very high0 Ų040.9 Ų40.90%023%0.225CC..EExtended strand (participates in β ladder)trans-129.3146.5-171.1-55.1-93.6000110.6H42 V101 G102 N104 Q143 T149 Y151 V152 C172H42-Y174 AromaticContact CD2-CE1 3.72Å; H42-Y174 AromaticContact NE2-CE1 3.55Å; H42-Y174 AromaticContact NE2-CZ 3.59Å; H42-Y174 PolarHBondContact NE2-OH 2.96Å; V101-Y174 CarbonylContact C-O 3.45Å; V101-Y174 VanDerWaalsContact CA-O 3.27Å; V101-Y174 WeakPolarHBondContact CA-O 3.37Å; G102-Y174 PolarHBondContact N-O 2.94Å; G102-Y174 PolarHBondContact O-N 3.33Å; N104-Y174 HydrophobicContact CB-CE2 3.77Å; N104-Y174 PolarHBondContact ND2-OH 2.9Å; Q143-Y174 HydrophobicContact CG-CD1 4.05Å; Q143-Y174 HydrophobicContact CG-CD2 3.3Å; Q143-Y174 HydrophobicContact CG-CE1 4.36Å; Q143-Y174 HydrophobicContact CG-CE2 3.67Å; Q143-Y174 HydrophobicContact CG-CG 3.51Å; T149-Y174 HydrophobicContact CG2-CD1 4.16Å; Y151-Y174 VanDerWaalsContact O-CA 3.31Å; Y151-Y174 WeakPolarHBondContact O-CA 3.24Å; V152-Y174 HydrophobicContact CB-CD1 3.96Å; V152-Y174 HydrophobicContact CB-CE1 4.14Å; V152-Y174 HydrophobicContact CG2-CD1 3.66Å; V152-Y174 HydrophobicContact CG2-CE1 3.43Å; V152-Y174 VanDerWaalsContact CG2-CE1 3.43Å; C172-Y174 HydrophobicContact CB-CE1 4.31Å; C172-Y174 HydrophobicContact CB-CE2 3.61Å; C172-Y174 VanDerWaalsContact CB-CZ 3.47Å; C172-Y174 WeakPolarHBondContact CB-OH 3.37Å; C172-Y174 WeakPolarHBondContact O-CD2 3.23Å; C172-Y174 WeakPolarHBondContact O-CE2 3.48Å
175S98.6Very high95.2Very high5 Ų536.2 Ų36.24%0.03522%0.217CC..EExtended strand (participates in β ladder)trans-139.5132.9171.7-179.30000112W98 A150 Y151W98-S175 VanDerWaalsContact CE3-OG 3.23Å; A150-S175 PolarHBondContact N-O 3.03Å; Y151-S175 PolarHBondContact N-O 2.97Å; Y151-S175 PolarHBondContact O-N 2.8Å
176P98.2Very high96.1Very high36 Ų3634.7 Ų34.723%0.23421%0.205CC..SBendcis-62.1163.2-14.727.9-37.4000112.7S100 Q143 Q148 T149S100-P176 CarbonylContact O-C 3.52Å; S100-P176 VanDerWaalsContact O-CA 3.26Å; S100-P176 WeakPolarHBondContact O-CA 3.2Å; Q143-P176 PolarHBondContact NE2-O 3.13Å; Q148-P176 HydrophobicContact CB-CG 4.09Å; Q148-P176 WeakPolarHBondContact O-CD 3.13Å; Q148-P176 VanDerWaalsContact O-CG 3.22Å; Q148-P176 WeakPolarHBondContact O-CG 3.36Å; T149-P176 PolarHBondContact OG1-O 3.2Å; T149-P176 VanDerWaalsContact OG1-O 3.05Å
177K97.5Very high96.6Very high107 Ų10732.5 Ų32.547%0.46519%0.19SC..PPolyproline II helixtrans-67.8157.2169.180.3-172.3-179.8173.60111.6S100 G102S100-K177 PolarHBondContact O-N 3.43Å; S100-K177 WeakPolarHBondContact OG-CG 3.24Å; G102-K177 VanDerWaalsContact N-CB 3.3Å
178V95.6Very high96.8Very high28 Ų2833.9 Ų33.917%0.1720%0.199CC..PPolyproline II helixtrans-53.7136.1171.264.20000111.8K142 Q143K142-V178 HydrophobicContact CB-CG2 3.63Å; Q143-V178 HydrophobicContact CB-CB 4.22Å; Q143-V178 HydrophobicContact CB-CG1 4.34Å
179M89.1Confident96.8Very high104 Ų10440.9 Ų40.951%0.51224%0.237SC..PPolyproline II helixtrans-100.6172.3179.4-66.9-17462.800111.6Q148Q148-M179 PolarHBondContact OE1-SD 3.28Å; Q148-M179 VanDerWaalsContact OE1-SD 3.34Å
180S91.7Very high96.6Very high117 Ų11742.2 Ų42.282%0.81825%0.251SS*.SBendtrans-66149.9166.756.90000110.5
181G96Very high96.5Very high21 Ų2144.9 Ų44.922%0.21626%0.261CS..SBendtrans95.4171.5-174.800000112D130 K142D130-G181 VanDerWaalsContact OD2-C 3.23Å; D130-G181 WeakPolarHBondContact OD2-CA 3.47Å; D130-G181 PolarHBondContact OD2-N 2.95Å; K142-G181 VanDerWaalsContact CE-O 3.31Å; K142-G181 WeakPolarHBondContact CE-O 3.27Å; K142-G181 PolarHBondContact NZ-O 3.3Å
182P97.5Very high96.4Very high61 Ų6145.9 Ų45.940%0.39627%0.267SS..  trans-57.2142.2176.1-24.734.6000112.2Y125 D130 Y184Y125-P182 WeakPolarHBondContact OH-CA 3.41Å; D130-P182 HydrophobicContact CB-CG 4.25Å; P182-Y184 WeakPolarHBondContact CB-O 3.28Å; P182-Y184 PolarHBondContact O-N 2.95Å
183P97.9Very high95.9Very high1 Ų148.3 Ų48.31%0.00629%0.293CS..SBendtrans-67.4-18.4-17627.9-34.8000113Y125 K142 V145 E146 A147Y125-P183 HydrophobicContact CE1-CG 4.5Å; Y125-P183 WeakPolarHBondContact OH-CD 3.42Å; K142-P183 HydrophobicContact CB-CB 4.12Å; K142-P183 HydrophobicContact CB-CG 4.38Å; K142-P183 HydrophobicContact CG-CB 4.35Å; K142-P183 HydrophobicContact CG-CG 4.11Å; V145-P183 HydrophobicContact CG2-CB 3.93Å; V145-P183 HydrophobicContact CG2-CG 3.81Å; E146-P183 CarbonylContact C-O 3.58Å; E146-P183 VanDerWaalsContact CA-O 3.32Å; E146-P183 WeakPolarHBondContact CA-O 3.47Å; E146-P183 HydrophobicContact CB-CB 4.48Å; E146-P183 WeakPolarHBondContact OE2-CA 3.21Å; A147-P183 WeakPolarHBondContact CB-O 3.42Å; A147-P183 PolarHBondContact N-O 3.42Å
184Y98Very high94.9Very high10 Ų1052.9 Ų52.94%0.03933%0.326CS..SBendtrans-153.8168.1173.350.4-90.9000108.5R49 V58 A60 L64 H127 Y141 V145 P182R49-Y184 HydrophobicContact CG-CE1 4.36Å; R49-Y184 PolarHBondContact NH1-OH 3.31Å; V58-Y184 HydrophobicContact CB-CE2 4.47Å; V58-Y184 HydrophobicContact CG1-CE2 4.37Å; V58-Y184 WeakPolarHBondContact O-CE2 3.34Å; V58-Y184 PolarHBondContact O-OH 3.16Å; A60-Y184 HydrophobicContact CB-CD2 3.53Å; A60-Y184 HydrophobicContact CB-CE2 4Å; A60-Y184 HydrophobicContact CB-CG 4.07Å; L64-Y184 HydrophobicContact CD1-CD1 4.17Å; L64-Y184 HydrophobicContact CD2-CD1 4.39Å; L64-Y184 HydrophobicContact CD2-CG 4.18Å; H127-Y184 AromaticContact CE1-CD2 3.53Å; H127-Y184 AromaticContact CE1-CE1 3.93Å; H127-Y184 AromaticContact CE1-CE2 3.31Å; H127-Y184 WeakPolarHBondContact CE1-CE2 3.43Å; H127-Y184 AromaticContact CE1-CG 3.95Å; H127-Y184 AromaticContact CE1-CZ 3.51Å; H127-Y184 PolarHBondContact CE1-O 3.15Å; H127-Y184 VanDerWaalsContact CE1-O 3.28Å; H127-Y184 AromaticContact ND1-CE2 3.97Å; H127-Y184 AromaticContact ND1-CZ 3.82Å; H127-Y184 AromaticContact NE2-CE2 3.98Å; H127-Y184 PolarHBondContact NE2-O 2.76Å; Y141-Y184 PolarHBondContact OH-OH 3.32Å; V145-Y184 HydrophobicContact CB-CD1 4.11Å; V145-Y184 HydrophobicContact CB-CE1 3.82Å; V145-Y184 HydrophobicContact CG2-CD1 4.1Å; V145-Y184 HydrophobicContact CG2-CE1 3.66Å; V145-Y184 WeakPolarHBondContact O-CD1 3.24Å; P182-Y184 WeakPolarHBondContact CB-O 3.28Å; P182-Y184 PolarHBondContact O-N 2.95Å
185T97.4Very high93Very high101 Ų10162.1 Ų62.162%0.6237%0.369SS*.  trans-78.5130.6175.1-59.70000109.8E61 G187E61-T185 HydrophobicContact CB-CG2 3.89Å; E61-T185 HydrophobicContact CG-CG2 4.37Å; E61-T185 PolarHBondContact N-O 3.38Å; T185-G187 PolarHBondContact O-N 3.09Å
186D97.2Very high92.7Very high38 Ų3865 Ų6520%0.20339%0.386CS..BIsolated β-bridgetrans-63.3121.3175.1-173.5-13.4000111.1V58 T188V58-D186 HydrophobicContact CG1-CB 3.96Å; V58-D186 VanDerWaalsContact CG1-OD1 3.3Å; V58-D186 WeakPolarHBondContact CG1-OD1 3.45Å; D186-T188 WeakPolarHBondContact OD1-CB 3.43Å; D186-T188 PolarHBondContact OD1-N 3.39Å; D186-T188 PolarHBondContact OD1-OG1 2.81Å
187G97.3Very high92.4Very high0 Ų066.5 Ų66.50%039%0.394CS..  trans-93.43.5179.700000115.2P59 E61 T185 N189 G190 R191 C192P59-G187 PolarHBondContact O-N 2.75Å; E61-G187 VanDerWaalsContact OE2-CA 3.23Å; E61-G187 WeakPolarHBondContact OE2-CA 3.41Å; T185-G187 PolarHBondContact O-N 3.09Å; G187-N189 VanDerWaalsContact C-N 3.3Å; G187-N189 PolarHBondContact O-N 2.86Å; G187-G190 CarbonylContact O-C 3.57Å; G187-G190 PolarHBondContact O-N 3.15Å; G187-G190 VanDerWaalsContact O-N 3.16Å; G187-R191 PolarHBondContact O-N 3.29Å; G187-C192 WeakPolarHBondContact O-CB 3.44Å; G187-C192 PolarHBondContact O-N 3.24Å
188T96.4Very high92.1Very high63 Ų6364.3 Ų64.339%0.38739%0.39SS..THydrogen-bonded Turntrans-58-43.3-176-58.90000111.5P59 D186 G193P59-T188 WeakPolarHBondContact CD-OG1 3.33Å; P59-T188 WeakPolarHBondContact CG-OG1 3.25Å; D186-T188 WeakPolarHBondContact OD1-CB 3.43Å; D186-T188 PolarHBondContact OD1-N 3.39Å; D186-T188 PolarHBondContact OD1-OG1 2.81Å; T188-G193 WeakPolarHBondContact O-CA 3.44Å; T188-G193 PolarHBondContact O-N 3.05Å; T188-G193 VanDerWaalsContact O-N 3.11Å
189N94.6Very high91.9Very high156 Ų15666.4 Ų66.483%0.83440%0.403SS*.THydrogen-bonded Turntrans-96.6-2.4178.9-64.7-53.2000113.6G187G187-N189 VanDerWaalsContact C-N 3.3Å; G187-N189 PolarHBondContact O-N 2.86Å
190G94.7Very high92.1Very high28 Ų2864.1 Ų64.129%0.28940%0.396SS..THydrogen-bonded Turntrans-107.4-107.1176.900000110.2E61 G187 C192 G193 S194E61-G190 VanDerWaalsContact OE2-CA 3.24Å; E61-G190 WeakPolarHBondContact OE2-CA 3.44Å; G187-G190 CarbonylContact O-C 3.57Å; G187-G190 PolarHBondContact O-N 3.15Å; G187-G190 VanDerWaalsContact O-N 3.16Å; G190-C192 VanDerWaalsContact C-N 3.26Å; G190-C192 PolarHBondContact O-N 3.19Å; G190-C192 VanDerWaalsContact O-N 3.15Å; G190-G193 PolarHBondContact O-N 3.19Å; G190-S194 PolarHBondContact O-N 3.3Å
191R94.9Very high92.1Very high56 Ų5660.5 Ų60.521%0.21137%0.368CS..THydrogen-bonded Turntrans-47.7-43.7-177.7-174.9-17961.375.62.4113.8K50 C52 A60 E61 G187 S194K50-R191 VanDerWaalsContact C-NH2 3.31Å; K50-R191 PolarHBondContact O-NH1 3.49Å; K50-R191 PolarHBondContact O-NH2 2.83Å; C52-R191 PolarHBondContact SG-NH1 2.96Å; A60-R191 PolarHBondContact O-NE 3.4Å; A60-R191 PolarHBondContact O-NH2 2.96Å; E61-R191 WeakPolarHBondContact O-CD 3.37Å; E61-R191 PolarHBondContact OE2-N 3.34Å; G187-R191 PolarHBondContact O-N 3.29Å; R191-S194 PolarHBondContact O-OG 2.03Å
192C95.2Very high91.8Very high21 Ų2163.4 Ų63.414%0.14238%0.379CS..THydrogen-bonded Turntrans-88-15.3-179.3-63.70000113.9C52 P59 G187 G190 S194C52-C192 VanDerWaalsContact CA-SG 3.56Å; C52-C192 HydrophobicContact CB-CB 3.67Å; C52-C192 WeakPolarHBondContact CB-SG 3.47Å; C52-C192 WeakPolarHBondContact SG-CA 3.05Å; C52-C192 WeakPolarHBondContact SG-CB 3.05Å; C52-C192 CovalentContact SG-SG 2.03Å; C52-C192 PolarHBondContact SG-SG 3.11Å; P59-C192 WeakPolarHBondContact CB-SG 3.49Å; P59-C192 HydrophobicContact CG-CB 4.36Å; G187-C192 WeakPolarHBondContact O-CB 3.44Å; G187-C192 PolarHBondContact O-N 3.24Å; G190-C192 VanDerWaalsContact C-N 3.26Å; G190-C192 PolarHBondContact O-N 3.19Å; G190-C192 VanDerWaalsContact O-N 3.15Å; C192-S194 VanDerWaalsContact C-N 3.34Å
193G89.8Confident91.4Very high52 Ų5263.5 Ų63.554%0.53638%0.378SS..THydrogen-bonded Turntrans-83.1-12-179.400000113.7T188 G190T188-G193 WeakPolarHBondContact O-CA 3.44Å; T188-G193 PolarHBondContact O-N 3.05Å; T188-G193 VanDerWaalsContact O-N 3.11Å; G190-G193 PolarHBondContact O-N 3.19Å
194S76.7Confident90.8Very high105 Ų10568.8 Ų68.873%0.73441%0.409SS*.THydrogen-bonded Turntrans-95.7-4.6177.359.60000115G190 R191 C192G190-S194 PolarHBondContact O-N 3.3Å; R191-S194 PolarHBondContact O-OG 2.03Å; C192-S194 VanDerWaalsContact C-N 3.34Å
195E57.9Low90.2Very high195 Ų19574.1 Ų74.191%0.91144%0.442SS*.  trans-83.40176.9-62.4-169.8151.900111.8

Retrieved 195 of 195 residues in 70.6 ms (Link to these results)

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