X6RH03_HUMAN Loading...

FAM20B glycosaminoglycan xylosylkinase

AlphaFold DB , UniProt , Accession X6RH03, Species HUMAN (Homo sapiens, Human), Gene FAM20B, Length 138 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
1M65.4Low85.7Confident129 Ų129118.4 Ų118.464%0.63559%0.59SS**  0129.10-105.8170.88200109.6Q5 R6 L9M1-Q5 VanDerWaalsContact CE-C 3.49Å; M1-Q5 HydrophobicContact CE-CB 3.72Å; M1-Q5 HydrophobicContact CG-CB 4.19Å; M1-R6 HydrophobicContact CB-CG 4.17Å; M1-R6 HydrophobicContact CE-CB 4.27Å; M1-R6 HydrophobicContact CE-CG 3.66Å; M1-L9 HydrophobicContact CE-CD1 3.8Å
2K84.8Confident86.3Confident170 Ų170116.3 Ų116.374%0.73958%0.581SS**  trans-68.4147.7174.2-69.2178.6177.9176.10109.3K4 Q5 R6K2-K4 PolarHBondContact O-N 3.17Å; K2-K4 VanDerWaalsContact O-N 3.09Å; K2-Q5 WeakPolarHBondContact O-CB 3.18Å; K2-Q5 PolarHBondContact O-N 3.39Å; K2-R6 PolarHBondContact O-N 3.32Å
3L85.3Confident86.8Confident132 Ų132115.2 Ų115.269%0.69158%0.577SS**Hα-helixtrans-49.5-40.5-177.4-17565.2000112.5Q5 R6 V7L3-Q5 VanDerWaalsContact C-N 3.32Å; L3-Q5 PolarHBondContact O-N 3.28Å; L3-R6 PolarHBondContact O-N 3.13Å; L3-R6 VanDerWaalsContact O-N 3.09Å; L3-V7 WeakPolarHBondContact O-CG2 3.16Å; L3-V7 PolarHBondContact O-N 2.71Å; L3-V7 VanDerWaalsContact O-N 3.1Å
4K82Confident87.1Confident179 Ų179114.5 Ų114.578%0.77858%0.576SS**Hα-helixtrans-57.6-39.2176.4-63.3-175.5178-173.80113.3K2 V8K2-K4 PolarHBondContact O-N 3.17Å; K2-K4 VanDerWaalsContact O-N 3.09Å; K4-V8 WeakPolarHBondContact O-CG2 3.41Å; K4-V8 PolarHBondContact O-N 2.87Å
5Q86.9Confident87.4Confident111 Ų111111.8 Ų111.852%0.51957%0.567SS.*Hα-helixtrans-69.7-34.4176.8-72.7174.7-48.700112.1M1 K2 L3 L9M1-Q5 VanDerWaalsContact CE-C 3.49Å; M1-Q5 HydrophobicContact CE-CB 3.72Å; M1-Q5 HydrophobicContact CG-CB 4.19Å; K2-Q5 WeakPolarHBondContact O-CB 3.18Å; K2-Q5 PolarHBondContact O-N 3.39Å; L3-Q5 VanDerWaalsContact C-N 3.32Å; L3-Q5 PolarHBondContact O-N 3.28Å; Q5-L9 WeakPolarHBondContact O-CB 3.08Å; Q5-L9 PolarHBondContact O-N 2.86Å; Q5-L9 VanDerWaalsContact O-N 3.1Å
6R87.3Confident87.6Confident145 Ų145110.6 Ų110.655%0.54756%0.561SS.*Hα-helixtrans-68-40.4177.6-66.4-179.5175.2168.7-1.8111.4M1 K2 L3 L9 L10M1-R6 HydrophobicContact CB-CG 4.17Å; M1-R6 HydrophobicContact CE-CB 4.27Å; M1-R6 HydrophobicContact CE-CG 3.66Å; K2-R6 PolarHBondContact O-N 3.32Å; L3-R6 PolarHBondContact O-N 3.13Å; L3-R6 VanDerWaalsContact O-N 3.09Å; R6-L9 PolarHBondContact O-N 2.83Å; R6-L10 WeakPolarHBondContact O-CB 3.36Å; R6-L10 PolarHBondContact O-N 2.86Å
7V88.6Confident87.6Confident90 Ų90111.5 Ų111.555%0.54556%0.561SS.*Hα-helixtrans-64.5-43.3177.2175.50000111.3L3 L9 L10 A11L3-V7 WeakPolarHBondContact O-CG2 3.16Å; L3-V7 PolarHBondContact O-N 2.71Å; L3-V7 VanDerWaalsContact O-N 3.1Å; V7-L9 PolarHBondContact O-N 2.94Å; V7-L10 PolarHBondContact O-N 2.84Å; V7-A11 PolarHBondContact O-N 2.87Å
8V90.1Very high87.5Confident86 Ų86110.2 Ų110.252%0.52156%0.555SS.*Hα-helixtrans-63.1-42.7176.8171.50000111.5K4 L10 A11 I12K4-V8 WeakPolarHBondContact O-CG2 3.41Å; K4-V8 PolarHBondContact O-N 2.87Å; V8-L10 PolarHBondContact O-N 3.35Å; V8-A11 PolarHBondContact O-N 2.8Å; V8-I12 HydrophobicContact CG1-CD1 3.88Å; V8-I12 WeakPolarHBondContact O-CG1 2.94Å; V8-I12 PolarHBondContact O-N 3.36Å
9L90.9Very high87.3Confident91 Ų91111.9 Ų111.948%0.47656%0.559SS.*Hα-helixtrans-65.7-39.6179.5-135.9147.3000111.7M1 Q5 R6 V7 I12 L13M1-L9 HydrophobicContact CE-CD1 3.8Å; Q5-L9 WeakPolarHBondContact O-CB 3.08Å; Q5-L9 PolarHBondContact O-N 2.86Å; Q5-L9 VanDerWaalsContact O-N 3.1Å; R6-L9 PolarHBondContact O-N 2.83Å; V7-L9 PolarHBondContact O-N 2.94Å; L9-I12 PolarHBondContact O-N 3.41Å; L9-L13 HydrophobicContact CD2-CD1 3.94Å; L9-L13 HydrophobicContact CD2-CG 4.34Å; L9-L13 WeakPolarHBondContact O-CG 3.39Å; L9-L13 PolarHBondContact O-N 3.41Å
10L90.8Very high87Confident117 Ų117109.4 Ų109.461%0.61355%0.549SS*.Hα-helixtrans-62.4-42.9172.7-102.5150.4000112.4R6 V7 V8 L13 L14R6-L10 WeakPolarHBondContact O-CB 3.36Å; R6-L10 PolarHBondContact O-N 2.86Å; V7-L10 PolarHBondContact O-N 2.84Å; V8-L10 PolarHBondContact O-N 3.35Å; L10-L13 PolarHBondContact O-N 2.9Å; L10-L14 WeakPolarHBondContact O-CB 3.2Å; L10-L14 PolarHBondContact O-N 3.36Å
11A90.9Very high86.5Confident52 Ų52109 Ų10943%0.4355%0.545SS..Hα-helixtrans-63.5-42.9177.800000111.7V7 V8 L14 V15V7-A11 PolarHBondContact O-N 2.87Å; V8-A11 PolarHBondContact O-N 2.8Å; A11-L14 PolarHBondContact O-N 2.81Å; A11-V15 VanDerWaalsContact O-CG2 3.25Å; A11-V15 WeakPolarHBondContact O-CG2 3.4Å; A11-V15 PolarHBondContact O-N 2.89Å
12I92.9Very high87Confident94 Ų94106.6 Ų106.648%0.48254%0.536SS..Hα-helixtrans-63.6-45176.9-67.4167.1000110.7V8 L9 L14 V15 I16V8-I12 HydrophobicContact CG1-CD1 3.88Å; V8-I12 WeakPolarHBondContact O-CG1 2.94Å; V8-I12 PolarHBondContact O-N 3.36Å; L9-I12 PolarHBondContact O-N 3.41Å; I12-L14 VanDerWaalsContact C-N 3.32Å; I12-L14 PolarHBondContact O-N 3.22Å; I12-V15 PolarHBondContact O-N 3.3Å; I12-I16 HydrophobicContact CG2-CD1 3.84Å; I12-I16 VanDerWaalsContact O-CG1 3.31Å; I12-I16 WeakPolarHBondContact O-CG1 3.37Å; I12-I16 PolarHBondContact O-N 3.43Å
13L92.3Very high86.4Confident101 Ų101105.7 Ų105.753%0.52953%0.533SS..Hα-helixtrans-63.5-38177.6-73.2172.9000112.3L9 L10 I16 F17L9-L13 HydrophobicContact CD2-CD1 3.94Å; L9-L13 HydrophobicContact CD2-CG 4.34Å; L9-L13 WeakPolarHBondContact O-CG 3.39Å; L9-L13 PolarHBondContact O-N 3.41Å; L10-L13 PolarHBondContact O-N 2.9Å; L13-I16 PolarHBondContact O-N 2.81Å; L13-F17 WeakPolarHBondContact O-CB 3.39Å; L13-F17 PolarHBondContact O-N 2.83Å
14L91.8Very high85.4Confident106 Ų106104.9 Ų104.956%0.55553%0.529SS*.Hα-helixtrans-65.2-43176.8-161.3105.7000111.4L10 A11 I12 F17 I18L10-L14 WeakPolarHBondContact O-CB 3.2Å; L10-L14 PolarHBondContact O-N 3.36Å; A11-L14 PolarHBondContact O-N 2.81Å; I12-L14 VanDerWaalsContact C-N 3.32Å; I12-L14 PolarHBondContact O-N 3.22Å; L14-F17 PolarHBondContact O-N 3.21Å; L14-I18 HydrophobicContact CD2-CD1 3.89Å; L14-I18 HydrophobicContact CG-CD1 4.26Å; L14-I18 VanDerWaalsContact O-CG1 3.27Å; L14-I18 WeakPolarHBondContact O-CG1 3.41Å; L14-I18 PolarHBondContact O-N 3.27Å
15V90.9Very high84.4Confident74 Ų7499.3 Ų99.345%0.44851%0.507SS..Hα-helixtrans-62.2-47.3176.1171.80000110.4A11 I12 F17 I18 F19A11-V15 VanDerWaalsContact O-CG2 3.25Å; A11-V15 WeakPolarHBondContact O-CG2 3.4Å; A11-V15 PolarHBondContact O-N 2.89Å; I12-V15 PolarHBondContact O-N 3.3Å; V15-F17 VanDerWaalsContact C-N 3.29Å; V15-F17 PolarHBondContact O-N 3.07Å; V15-I18 PolarHBondContact O-N 3.08Å; V15-F19 HydrophobicContact CG1-CD2 3.7Å; V15-F19 HydrophobicContact CG1-CE2 3.83Å; V15-F19 WeakPolarHBondContact O-CD2 3.22Å; V15-F19 PolarHBondContact O-N 3.5Å
16I90.5Very high83.1Confident92 Ų9298.7 Ų98.747%0.47251%0.507SS..Hα-helixtrans-59.3-43.1176.1-67.5167.2000110.5I12 L13 I18 F19 T20I12-I16 HydrophobicContact CG2-CD1 3.84Å; I12-I16 VanDerWaalsContact O-CG1 3.31Å; I12-I16 WeakPolarHBondContact O-CG1 3.37Å; I12-I16 PolarHBondContact O-N 3.43Å; L13-I16 PolarHBondContact O-N 2.81Å; I16-I18 PolarHBondContact O-N 3.47Å; I16-F19 PolarHBondContact O-N 2.96Å; I16-T20 HydrophobicContact CG2-CG2 4.3Å; I16-T20 WeakPolarHBondContact O-CG2 3.4Å; I16-T20 PolarHBondContact O-N 3.4Å; I16-T20 PolarHBondContact O-OG1 2.87Å; I16-T20 VanDerWaalsContact O-OG1 3.09Å
17F88Confident81.7Confident126 Ų12696.3 Ų96.355%0.55351%0.505SS*.Hα-helixtrans-64.2-39178.5-175.9-98.1000112.9L13 L14 V15 T20 K21L13-F17 WeakPolarHBondContact O-CB 3.39Å; L13-F17 PolarHBondContact O-N 2.83Å; L14-F17 PolarHBondContact O-N 3.21Å; V15-F17 VanDerWaalsContact C-N 3.29Å; V15-F17 PolarHBondContact O-N 3.07Å; F17-T20 WeakPolarHBondContact CA-OG1 3.42Å; F17-T20 PolarHBondContact O-OG1 3.03Å; F17-K21 HydrophobicContact CD1-CG 4.31Å; F17-K21 HydrophobicContact CE1-CG 3.9Å; F17-K21 HydrophobicContact CZ-CG 4.05Å; F17-K21 VanDerWaalsContact O-CB 3.27Å; F17-K21 WeakPolarHBondContact O-CB 3.36Å; F17-K21 WeakPolarHBondContact O-CG 3.49Å; F17-K21 PolarHBondContact O-N 3.39Å
18I85.6Confident80Confident89 Ų8998.3 Ų98.346%0.45651%0.512SS..Hα-helixtrans-66-46.1175-68.4164.2000110L14 V15 I16 T20 K21 V22L14-I18 HydrophobicContact CD2-CD1 3.89Å; L14-I18 HydrophobicContact CG-CD1 4.26Å; L14-I18 VanDerWaalsContact O-CG1 3.27Å; L14-I18 WeakPolarHBondContact O-CG1 3.41Å; L14-I18 PolarHBondContact O-N 3.27Å; V15-I18 PolarHBondContact O-N 3.08Å; I16-I18 PolarHBondContact O-N 3.47Å; I18-T20 PolarHBondContact O-N 3.26Å; I18-K21 PolarHBondContact O-N 3.08Å; I18-V22 HydrophobicContact CG2-CG2 4.34Å; I18-V22 WeakPolarHBondContact O-CG2 3.12Å; I18-V22 PolarHBondContact O-N 3.27Å
19F83.6Confident78.2Confident142 Ų14299.8 Ų99.862%0.62352%0.517SS*.Hα-helixtrans-63.2-41.2178-90.9-77.6000112.4V15 I16 F23V15-F19 HydrophobicContact CG1-CD2 3.7Å; V15-F19 HydrophobicContact CG1-CE2 3.83Å; V15-F19 WeakPolarHBondContact O-CD2 3.22Å; V15-F19 PolarHBondContact O-N 3.5Å; I16-F19 PolarHBondContact O-N 2.96Å; F19-F23 WeakPolarHBondContact O-CB 3.43Å; F19-F23 PolarHBondContact O-N 3.45Å
20T80.5Confident76.6Confident61 Ų6198.7 Ų98.737%0.37451%0.514SS..Hα-helixtrans-67.4-39.9175.554.70000111.3I16 F17 I18 L24I16-T20 HydrophobicContact CG2-CG2 4.3Å; I16-T20 WeakPolarHBondContact O-CG2 3.4Å; I16-T20 PolarHBondContact O-N 3.4Å; I16-T20 PolarHBondContact O-OG1 2.87Å; I16-T20 VanDerWaalsContact O-OG1 3.09Å; F17-T20 WeakPolarHBondContact CA-OG1 3.42Å; F17-T20 PolarHBondContact O-OG1 3.03Å; I18-T20 PolarHBondContact O-N 3.26Å; T20-L24 HydrophobicContact CG2-CD1 4.46Å; T20-L24 WeakPolarHBondContact O-CB 3.41Å; T20-L24 PolarHBondContact O-N 3.33Å
21K78.3Confident75.2Confident103 Ų10395.5 Ų95.545%0.44850%0.502SS..Hα-helixtrans-59-52.8174.2-89.3-83171.7172.70112.2F17 I18 I25F17-K21 HydrophobicContact CD1-CG 4.31Å; F17-K21 HydrophobicContact CE1-CG 3.9Å; F17-K21 HydrophobicContact CZ-CG 4.05Å; F17-K21 VanDerWaalsContact O-CB 3.27Å; F17-K21 WeakPolarHBondContact O-CB 3.36Å; F17-K21 WeakPolarHBondContact O-CG 3.49Å; F17-K21 PolarHBondContact O-N 3.39Å; I18-K21 PolarHBondContact O-N 3.08Å; K21-I25 HydrophobicContact CD-CD1 3.43Å; K21-I25 VanDerWaalsContact CD-CD1 3.43Å; K21-I25 HydrophobicContact CD-CG1 4.22Å; K21-I25 WeakPolarHBondContact O-CB 3.48Å; K21-I25 WeakPolarHBondContact O-CG1 3.28Å; K21-I25 PolarHBondContact O-N 3.4Å
22V75.4Confident73.8Confident77 Ų7796.4 Ų96.447%0.46751%0.509SS..Hα-helixtrans-62.6-46.8179.7173.80000110.6I18 D26I18-V22 HydrophobicContact CG2-CG2 4.34Å; I18-V22 WeakPolarHBondContact O-CG2 3.12Å; I18-V22 PolarHBondContact O-N 3.27Å; V22-D26 VanDerWaalsContact O-CB 3.23Å; V22-D26 WeakPolarHBondContact O-CB 3.41Å; V22-D26 PolarHBondContact O-N 3.41Å
23F70.9Confident72.3Confident152 Ų15294.7 Ų94.767%0.66751%0.509SS*.Hα-helixtrans-79.5-31.5-172-151.6-90.4000114.3F19 N27F19-F23 WeakPolarHBondContact O-CB 3.43Å; F19-F23 PolarHBondContact O-N 3.45Å; F23-N27 PolarHBondContact O-ND2 3.39Å; F23-N27 VanDerWaalsContact O-ND2 3.16Å
24L64.9Low71.2Confident114 Ų11493.5 Ų93.560%0.59750%0.503SS*.Hα-helixtrans-88.5-36.8178.1-81.5137.8000113.3T20 L28T20-L24 HydrophobicContact CG2-CD1 4.46Å; T20-L24 WeakPolarHBondContact O-CB 3.41Å; T20-L24 PolarHBondContact O-N 3.33Å; L24-L28 WeakPolarHBondContact O-CB 3.22Å; L24-L28 PolarHBondContact O-N 3.11Å
25I60.6Low70.2Confident62 Ų6295 Ų9532%0.31850%0.501SS..Hα-helixtrans-87.8-41.2-173.6-54.9-162.2000111.7K21 N27 L28 D29K21-I25 HydrophobicContact CD-CD1 3.43Å; K21-I25 VanDerWaalsContact CD-CD1 3.43Å; K21-I25 HydrophobicContact CD-CG1 4.22Å; K21-I25 WeakPolarHBondContact O-CB 3.48Å; K21-I25 WeakPolarHBondContact O-CG1 3.28Å; K21-I25 PolarHBondContact O-N 3.4Å; I25-N27 PolarHBondContact O-N 3.45Å; I25-L28 WeakPolarHBondContact O-CA 3.34Å; I25-L28 WeakPolarHBondContact O-CB 2.86Å; I25-L28 PolarHBondContact O-N 2.99Å; I25-D29 PolarHBondContact O-N 3.45Å
26D59.7Low69.5Low98 Ų9897.5 Ų97.552%0.52451%0.508SS..THydrogen-bonded Turntrans-67.1-26.8178.6-62.5-17.4000111.9V22V22-D26 VanDerWaalsContact O-CB 3.23Å; V22-D26 WeakPolarHBondContact O-CB 3.41Å; V22-D26 PolarHBondContact O-N 3.41Å
27N57.9Low69Low96 Ų9698.4 Ų98.451%0.51351%0.514SS..THydrogen-bonded Turntrans-79.1-17.7170.7-88.8-35.8000113.9F23 I25F23-N27 PolarHBondContact O-ND2 3.39Å; F23-N27 VanDerWaalsContact O-ND2 3.16Å; I25-N27 PolarHBondContact O-N 3.45Å
28L54.1Low68.7Low131 Ų13197.7 Ų97.769%0.68651%0.513SS*.THydrogen-bonded Turntrans-85-29.8176.8-139.876.2000111.8L24 I25 T30 S31L24-L28 WeakPolarHBondContact O-CB 3.22Å; L24-L28 PolarHBondContact O-N 3.11Å; I25-L28 WeakPolarHBondContact O-CA 3.34Å; I25-L28 WeakPolarHBondContact O-CB 2.86Å; I25-L28 PolarHBondContact O-N 2.99Å; L28-T30 CarbonylContact O-C 3.51Å; L28-T30 PolarHBondContact O-N 3.48Å; L28-S31 PolarHBondContact O-N 2.91Å
29D52.4Low68.6Low118 Ų118101.4 Ų101.463%0.63152%0.521SS*.  trans-69.3-6.3177.7-74.9-21.1000113.4I25 S31I25-D29 PolarHBondContact O-N 3.45Å; D29-S31 PolarHBondContact O-N 2.95Å
30T55.7Low68.6Low67 Ų6796.8 Ų96.841%0.41151%0.509SS..SBendtrans-73.369.1153.4-37.30000108.5L28 R35L28-T30 CarbonylContact O-C 3.51Å; L28-T30 PolarHBondContact O-N 3.48Å; T30-R35 PolarHBondContact O-NE 2.67Å
31S61.8Low68.8Low50 Ų5099.4 Ų99.435%0.3552%0.515SS..  trans-51.4148.2-163.573.60000113.3L28 D29 A33 N34 R35L28-S31 PolarHBondContact O-N 2.91Å; D29-S31 PolarHBondContact O-N 2.95Å; S31-A33 PolarHBondContact O-N 2.91Å; S31-N34 WeakPolarHBondContact O-CB 3.11Å; S31-N34 PolarHBondContact O-N 3.17Å; S31-N34 WeakPolarHBondContact OG-CB 3.15Å; S31-N34 PolarHBondContact OG-N 3.28Å; S31-N34 VanDerWaalsContact OG-N 3.1Å; S31-R35 PolarHBondContact O-N 3.25Å; S31-R35 VanDerWaalsContact O-N 3.14Å
32A61.1Low69Low72 Ų7299.8 Ų99.860%0.59552%0.518SS*.Hα-helixtrans-53.7-35.1172.700000111.9R35 E36A32-R35 PolarHBondContact O-N 3.03Å; A32-E36 WeakPolarHBondContact O-CG 3.32Å; A32-E36 PolarHBondContact O-N 2.91Å
33A61.8Low69.4Low57 Ų57104.9 Ų104.947%0.47153%0.529SS..Hα-helixtrans-60.5-45.4173.700000112.5S31 R35 E36 D37S31-A33 PolarHBondContact O-N 2.91Å; A33-R35 VanDerWaalsContact C-N 3.3Å; A33-R35 PolarHBondContact O-N 3.36Å; A33-E36 PolarHBondContact O-N 2.91Å; A33-D37 WeakPolarHBondContact O-CB 3.4Å; A33-D37 PolarHBondContact O-N 3.28Å
34N70.4Confident69.9Low76 Ų76102.4 Ų102.441%0.40652%0.521SS..Hα-helixtrans-63.2-37.5176.2-168.40.6000111.5S31 Q38S31-N34 WeakPolarHBondContact O-CB 3.11Å; S31-N34 PolarHBondContact O-N 3.17Å; S31-N34 WeakPolarHBondContact OG-CB 3.15Å; S31-N34 PolarHBondContact OG-N 3.28Å; S31-N34 VanDerWaalsContact OG-N 3.1Å; N34-Q38 WeakPolarHBondContact O-CB 3.32Å; N34-Q38 WeakPolarHBondContact O-CG 2.99Å; N34-Q38 PolarHBondContact O-N 2.99Å
35R71.1Confident70.7Confident137 Ų137101.3 Ų101.352%0.51751%0.514SS..Hα-helixtrans-68.4-38.5175-63.4-179.3-172.1-174.40.2112.5T30 S31 A32 A33 R39T30-R35 PolarHBondContact O-NE 2.67Å; S31-R35 PolarHBondContact O-N 3.25Å; S31-R35 VanDerWaalsContact O-N 3.14Å; A32-R35 PolarHBondContact O-N 3.03Å; A33-R35 VanDerWaalsContact C-N 3.3Å; A33-R35 PolarHBondContact O-N 3.36Å; R35-R39 VanDerWaalsContact O-CG 3.26Å; R35-R39 WeakPolarHBondContact O-CG 3.39Å; R35-R39 PolarHBondContact O-N 2.94Å
36E74.7Confident71.7Confident128 Ų128103.2 Ų103.260%0.59853%0.529SS*.Hα-helixtrans-67.3-43.8175.3-77.2-173.3172.700111.8A32 A33 Q38 R39 A40A32-E36 WeakPolarHBondContact O-CG 3.32Å; A32-E36 PolarHBondContact O-N 2.91Å; A33-E36 PolarHBondContact O-N 2.91Å; E36-Q38 VanDerWaalsContact C-N 3.34Å; E36-Q38 PolarHBondContact O-N 3.43Å; E36-R39 CarbonylContact O-C 3.56Å; E36-R39 PolarHBondContact O-N 2.88Å; E36-R39 VanDerWaalsContact O-N 3.14Å; E36-A40 WeakPolarHBondContact O-CB 3.35Å; E36-A40 PolarHBondContact O-N 3.49Å
37D80.4Confident72.3Confident110 Ų110101.9 Ų101.959%0.58854%0.538SS*.Hα-helixtrans-60.2-44.4174.3-76.1-15000111A33 R39 A40 F41A33-D37 WeakPolarHBondContact O-CB 3.4Å; A33-D37 PolarHBondContact O-N 3.28Å; D37-R39 PolarHBondContact O-N 3.39Å; D37-A40 PolarHBondContact O-N 2.57Å; D37-F41 VanDerWaalsContact O-CB 3.28Å; D37-F41 WeakPolarHBondContact O-CB 3.37Å; D37-F41 PolarHBondContact O-N 3.37Å
38Q81.4Confident73.1Confident112 Ų112102.5 Ų102.552%0.52354%0.541SS..Hα-helixtrans-62.2-41.6174.1-73.9-151.6-10.500112.1N34 E36 F41 H42N34-Q38 WeakPolarHBondContact O-CB 3.32Å; N34-Q38 WeakPolarHBondContact O-CG 2.99Å; N34-Q38 PolarHBondContact O-N 2.99Å; E36-Q38 VanDerWaalsContact C-N 3.34Å; E36-Q38 PolarHBondContact O-N 3.43Å; Q38-F41 PolarHBondContact O-N 3.45Å; Q38-H42 WeakPolarHBondContact O-CB 3.2Å; Q38-H42 PolarHBondContact O-N 3.02Å; Q38-H42 PolarHBondContact O-ND1 3.37Å
39R84.6Confident74.4Confident166 Ų166106.6 Ų106.663%0.62655%0.547SS*.Hα-helixtrans-66.5-39.5176.4-73.6170.2-177.9-178.40.2112.2R35 E36 D37 H42 R43R35-R39 VanDerWaalsContact O-CG 3.26Å; R35-R39 WeakPolarHBondContact O-CG 3.39Å; R35-R39 PolarHBondContact O-N 2.94Å; E36-R39 CarbonylContact O-C 3.56Å; E36-R39 PolarHBondContact O-N 2.88Å; E36-R39 VanDerWaalsContact O-N 3.14Å; D37-R39 PolarHBondContact O-N 3.39Å; R39-H42 PolarHBondContact O-N 3.23Å; R39-R43 WeakPolarHBondContact O-CB 3.45Å; R39-R43 WeakPolarHBondContact O-CG 3.44Å; R39-R43 PolarHBondContact O-N 3.11Å
40A83.8Confident75.7Confident45 Ų45104 Ų10437%0.37254%0.535SS..Hα-helixtrans-63.1-45.8175.100000110.5E36 D37 R43 M44E36-A40 WeakPolarHBondContact O-CB 3.35Å; E36-A40 PolarHBondContact O-N 3.49Å; D37-A40 PolarHBondContact O-N 2.57Å; A40-R43 PolarHBondContact O-N 3.16Å; A40-M44 WeakPolarHBondContact O-CB 3.22Å; A40-M44 PolarHBondContact O-N 2.94Å
41F82.8Confident77Confident117 Ų117108.3 Ų108.351%0.51355%0.551SS.*Hα-helixtrans-59.6-47.4174-179.5-99.8000111.9D37 Q38 R43 M44 M45D37-F41 VanDerWaalsContact O-CB 3.28Å; D37-F41 WeakPolarHBondContact O-CB 3.37Å; D37-F41 PolarHBondContact O-N 3.37Å; Q38-F41 PolarHBondContact O-N 3.45Å; F41-R43 PolarHBondContact O-N 3.24Å; F41-M44 HydrophobicContact CD2-CE 3.69Å; F41-M44 HydrophobicContact CE2-CE 3.76Å; F41-M44 WeakPolarHBondContact O-CB 3.14Å; F41-M44 PolarHBondContact O-N 2.85Å; F41-M45 HydrophobicContact CD1-CG 3.99Å; F41-M45 HydrophobicContact CD2-CG 4.35Å; F41-M45 HydrophobicContact CE1-CG 3.58Å; F41-M45 HydrophobicContact CE1-SD 4.45Å; F41-M45 HydrophobicContact CE2-CG 3.97Å; F41-M45 HydrophobicContact CE2-SD 4.14Å; F41-M45 HydrophobicContact CG-CG 4.36Å; F41-M45 HydrophobicContact CZ-CG 3.57Å; F41-M45 HydrophobicContact CZ-SD 3.86Å; F41-M45 WeakPolarHBondContact O-CB 3.22Å; F41-M45 VanDerWaalsContact O-CG 3.26Å; F41-M45 WeakPolarHBondContact O-CG 3.5Å; F41-M45 PolarHBondContact O-N 3.38Å
42H83.5Confident78Confident111 Ų111110.3 Ų110.351%0.51456%0.557SS.*Hα-helixtrans-63.3-40.1177.3-78.382000112.2Q38 R39 M45 T46Q38-H42 WeakPolarHBondContact O-CB 3.2Å; Q38-H42 PolarHBondContact O-N 3.02Å; Q38-H42 PolarHBondContact O-ND1 3.37Å; R39-H42 PolarHBondContact O-N 3.23Å; H42-M45 PolarHBondContact O-N 2.88Å; H42-T46 WeakPolarHBondContact O-CB 3.43Å; H42-T46 PolarHBondContact O-N 2.99Å; H42-T46 PolarHBondContact O-OG1 3.25Å
43R83.5Confident78.9Confident183 Ų183108.3 Ų108.369%0.69154%0.54SS*.Hα-helixtrans-62.2-46.9174.2-78.8-173.9-70.7-176.8-0.2111.5R39 A40 F41 T46 G47R39-R43 WeakPolarHBondContact O-CB 3.45Å; R39-R43 WeakPolarHBondContact O-CG 3.44Å; R39-R43 PolarHBondContact O-N 3.11Å; A40-R43 PolarHBondContact O-N 3.16Å; F41-R43 PolarHBondContact O-N 3.24Å; R43-T46 WeakPolarHBondContact O-CB 3.33Å; R43-T46 PolarHBondContact O-N 3.42Å; R43-G47 PolarHBondContact O-N 3.37Å
44M81.6Confident79.2Confident100 Ų100109.9 Ų109.949%0.49355%0.546SS..Hα-helixtrans-57.4-52174.2-179.1-163.474.300110.9A40 F41 T46 G47 L48A40-M44 WeakPolarHBondContact O-CB 3.22Å; A40-M44 PolarHBondContact O-N 2.94Å; F41-M44 HydrophobicContact CD2-CE 3.69Å; F41-M44 HydrophobicContact CE2-CE 3.76Å; F41-M44 WeakPolarHBondContact O-CB 3.14Å; F41-M44 PolarHBondContact O-N 2.85Å; M44-T46 PolarHBondContact O-N 3.45Å; M44-G47 PolarHBondContact O-N 3.42Å; M44-L48 HydrophobicContact CE-CD1 4.27Å; M44-L48 HydrophobicContact CG-CD1 4.17Å; M44-L48 WeakPolarHBondContact O-CG 3.46Å; M44-L48 PolarHBondContact O-N 3.06Å
45M82.1Confident79.2Confident92 Ų92113 Ų11345%0.45356%0.556SS.*Hα-helixtrans-60.4-32.4178.8-72.5-57.4-59.800113F41 H42 L48F41-M45 HydrophobicContact CD1-CG 3.99Å; F41-M45 HydrophobicContact CD2-CG 4.35Å; F41-M45 HydrophobicContact CE1-CG 3.58Å; F41-M45 HydrophobicContact CE1-SD 4.45Å; F41-M45 HydrophobicContact CE2-CG 3.97Å; F41-M45 HydrophobicContact CE2-SD 4.14Å; F41-M45 HydrophobicContact CG-CG 4.36Å; F41-M45 HydrophobicContact CZ-CG 3.57Å; F41-M45 HydrophobicContact CZ-SD 3.86Å; F41-M45 WeakPolarHBondContact O-CB 3.22Å; F41-M45 VanDerWaalsContact O-CG 3.26Å; F41-M45 WeakPolarHBondContact O-CG 3.5Å; F41-M45 PolarHBondContact O-N 3.38Å; H42-M45 PolarHBondContact O-N 2.88Å; M45-L48 PolarHBondContact O-N 3.25Å; M45-L48 HydrophobicContact SD-CD1 4.04Å
46T80.7Confident79.3Confident102 Ų102108.2 Ų108.263%0.62654%0.54SS*.Hα-helixtrans-69.8-41.9175.1-56.50000110.8H42 R43 M44 L48 R49H42-T46 WeakPolarHBondContact O-CB 3.43Å; H42-T46 PolarHBondContact O-N 2.99Å; H42-T46 PolarHBondContact O-OG1 3.25Å; R43-T46 WeakPolarHBondContact O-CB 3.33Å; R43-T46 PolarHBondContact O-N 3.42Å; M44-T46 PolarHBondContact O-N 3.45Å; T46-L48 PolarHBondContact O-N 3.14Å; T46-R49 WeakPolarHBondContact O-CB 3.44Å; T46-R49 PolarHBondContact O-N 3.49Å
47G72.5Confident78.8Confident70 Ų70106.6 Ų106.672%0.72254%0.536SS*.Hα-helixtrans-65.6-24.2173.700000113.9R43 M44 R49R43-G47 PolarHBondContact O-N 3.37Å; M44-G47 PolarHBondContact O-N 3.42Å; G47-R49 VanDerWaalsContact C-N 3.3Å; G47-R49 PolarHBondContact O-N 3.21Å
48L76.2Confident77.7Confident109 Ų109110.5 Ų110.557%0.57155%0.55SS**THydrogen-bonded Turntrans-81.6-5.6176.2-66.9171.8000113.7M44 M45 T46 V50M44-L48 HydrophobicContact CE-CD1 4.27Å; M44-L48 HydrophobicContact CG-CD1 4.17Å; M44-L48 WeakPolarHBondContact O-CG 3.46Å; M44-L48 PolarHBondContact O-N 3.06Å; M45-L48 PolarHBondContact O-N 3.25Å; M45-L48 HydrophobicContact SD-CD1 4.04Å; T46-L48 PolarHBondContact O-N 3.14Å; L48-V50 PolarHBondContact O-N 3.15Å; L48-V50 VanDerWaalsContact O-N 3.14Å
49R80.1Confident76.9Confident217 Ų217107.8 Ų107.882%0.81954%0.541SS*.  trans-79102.7-176.4-171.2177.2179172.9-2.1110.3T46 G47T46-R49 WeakPolarHBondContact O-CB 3.44Å; T46-R49 PolarHBondContact O-N 3.49Å; G47-R49 VanDerWaalsContact C-N 3.3Å; G47-R49 PolarHBondContact O-N 3.21Å
50V80.6Confident76.1Confident63 Ų63108.8 Ų108.838%0.38256%0.558SS.*  trans-91.9125.9171.4-177.30000109.6L48 L84 M88L48-V50 PolarHBondContact O-N 3.15Å; L48-V50 VanDerWaalsContact O-N 3.14Å; V50-L84 HydrophobicContact CG1-CG 4.42Å; V50-L84 HydrophobicContact CG2-CD2 4.13Å; V50-M88 HydrophobicContact CB-SD 4.41Å; V50-M88 HydrophobicContact CG1-SD 4.1Å
51E83.2Confident75.9Confident158 Ų158110.9 Ų110.974%0.73856%0.56SS**  trans-78.2124.3171.2-169.9175.9170.200109.9A53 G85E51-A53 HydrophobicContact CG-CB 4.18Å; E51-A53 PolarHBondContact O-N 3.02Å; E51-G85 WeakPolarHBondContact O-CA 3.45Å
52L81.4Confident76.1Confident91 Ų91107.1 Ų107.148%0.47655%0.548SS..  trans-79.652.6178.9-60.6179.5000111.7M88 H89L52-M88 HydrophobicContact CD2-CB 3.33Å; L52-M88 HydrophobicContact CD2-CE 3.96Å; L52-M88 HydrophobicContact CD2-CG 4.26Å; L52-M88 HydrophobicContact CD2-SD 4Å; L52-H89 PolarHBondContact O-ND1 2.93Å
53A80.8Confident76.5Confident30 Ų30103.1 Ų103.125%0.24853%0.532CS..  trans-86.2139.2178.400000110.5E51 K55 G85 A86E51-A53 HydrophobicContact CG-CB 4.18Å; E51-A53 PolarHBondContact O-N 3.02Å; A53-K55 PolarHBondContact O-N 2.7Å; A53-K55 VanDerWaalsContact O-N 3.15Å; A53-G85 CarbonylContact O-C 3.42Å; A53-A86 VanDerWaalsContact O-CA 3.22Å; A53-A86 WeakPolarHBondContact O-CA 3.47Å; A53-A86 PolarHBondContact O-N 3.19Å
54P68.3Low76.9Confident90 Ų9095.8 Ų95.858%0.58450%0.504SS*.  trans-73.60.5177.830.7-35.8000113.7L56P54-L56 PolarHBondContact O-N 3.44Å; P54-L56 VanDerWaalsContact O-N 3.16Å
55K69.9Low77.4Confident142 Ų14296 Ų9662%0.61750%0.504SS*.  trans-79.2106.3-163.2-155.1-176.5-176.2-123.40110.4A53 D57A53-K55 PolarHBondContact O-N 2.7Å; A53-K55 VanDerWaalsContact O-N 3.15Å; K55-D57 WeakPolarHBondContact CD-OD1 3.26Å; K55-D57 WeakPolarHBondContact CE-OD1 3.28Å; K55-D57 WeakPolarHBondContact CG-OD1 2.98Å; K55-D57 VanDerWaalsContact NZ-CG 3.29Å; K55-D57 IonicContact NZ-OD1 2.7Å; K55-D57 PolarHBondContact NZ-OD1 2.81Å; K55-D57 IonicContact NZ-OD2 3.02Å; K55-D57 PolarHBondContact NZ-OD2 3.45Å
56L73.1Confident77.8Confident36 Ų3692.2 Ų92.219%0.18849%0.486CS..  trans-97.1107.7162-68.3174.5000106.7P54 H58 T59 P63 I66 E83 A86P54-L56 PolarHBondContact O-N 3.44Å; P54-L56 VanDerWaalsContact O-N 3.16Å; L56-H58 PolarHBondContact O-N 2.91Å; L56-T59 HydrophobicContact CB-CG2 4.47Å; L56-P63 HydrophobicContact CD1-CB 4.28Å; L56-P63 HydrophobicContact CD1-CG 3.77Å; L56-I66 HydrophobicContact CD1-CD1 3.77Å; L56-I66 HydrophobicContact CD2-CD1 3.57Å; L56-I66 HydrophobicContact CG-CD1 4.21Å; L56-E83 HydrophobicContact CD2-CB 3.78Å; L56-E83 HydrophobicContact CD2-CG 3.87Å; L56-A86 HydrophobicContact CD2-CB 3.62Å; L56-A86 HydrophobicContact CG-CB 3.81Å
57D63.8Low78.4Confident94 Ų9488.4 Ų88.450%0.50347%0.465SS..THydrogen-bonded Turntrans-74.6124179.3-80.2-22.1000109.3K55 T59K55-D57 WeakPolarHBondContact CD-OD1 3.26Å; K55-D57 WeakPolarHBondContact CE-OD1 3.28Å; K55-D57 WeakPolarHBondContact CG-OD1 2.98Å; K55-D57 VanDerWaalsContact NZ-CG 3.29Å; K55-D57 IonicContact NZ-OD1 2.7Å; K55-D57 PolarHBondContact NZ-OD1 2.81Å; K55-D57 IonicContact NZ-OD2 3.02Å; K55-D57 PolarHBondContact NZ-OD2 3.45Å; D57-T59 WeakPolarHBondContact O-CG2 3.45Å; D57-T59 PolarHBondContact O-N 3.31Å
58H57.8Low79.3Confident193 Ų19388.5 Ų88.589%0.89446%0.458SS*.THydrogen-bonded Turntrans6533.5168.9-50.4-68.5000117.7L56L56-H58 PolarHBondContact O-N 2.91Å
59T64.3Low80.1Confident54 Ų5489.2 Ų89.233%0.33146%0.459SS..  trans-137.4137.6175.5125.20000112L56 D57 Q61 I66L56-T59 HydrophobicContact CB-CG2 4.47Å; D57-T59 WeakPolarHBondContact O-CG2 3.45Å; D57-T59 PolarHBondContact O-N 3.31Å; T59-Q61 WeakPolarHBondContact OG1-CA 3.38Å; T59-Q61 VanDerWaalsContact OG1-CB 3.28Å; T59-Q61 WeakPolarHBondContact OG1-CB 3.34Å; T59-Q61 PolarHBondContact OG1-N 3.29Å; T59-I66 HydrophobicContact CG2-CD1 4.27Å
60L68.6Low80.8Confident188 Ų18880.6 Ų80.698%0.98443%0.427SS*.  trans-84.71.3165.7-67.3174.4000111.8
61Q78.9Confident81.5Confident88 Ų8882 Ų8241%0.41144%0.435SS..SBendtrans-76.5145.6-176.6-60.1178.9-33.100110.1T59 I66T59-Q61 WeakPolarHBondContact OG1-CA 3.38Å; T59-Q61 VanDerWaalsContact OG1-CB 3.28Å; T59-Q61 WeakPolarHBondContact OG1-CB 3.34Å; T59-Q61 PolarHBondContact OG1-N 3.29Å; Q61-I66 HydrophobicContact CB-CD1 4.47Å; Q61-I66 HydrophobicContact CB-CG1 4.14Å
62S87.9Confident82.1Confident39 Ų3977.7 Ų77.727%0.27342%0.419SS..  trans-66.514917267.70000110.5W64 E65 I66S62-W64 PolarHBondContact O-N 3.29Å; S62-E65 PolarHBondContact N-OE2 3.44Å; S62-E65 PolarHBondContact O-N 2.98Å; S62-E65 VanDerWaalsContact OG-CD 3.22Å; S62-E65 VanDerWaalsContact OG-CG 3.22Å; S62-E65 WeakPolarHBondContact OG-CG 3.41Å; S62-E65 PolarHBondContact OG-N 2.86Å; S62-E65 PolarHBondContact OG-OE2 2.68Å; S62-I66 PolarHBondContact O-N 2.85Å
63P90.8Very high82.8Confident26 Ų2679.9 Ų79.917%0.16944%0.439CS..Hα-helixtrans-53.3-28.9172.9-2227.6000113L56 A67 V87 A90L56-P63 HydrophobicContact CD1-CB 4.28Å; L56-P63 HydrophobicContact CD1-CG 3.77Å; P63-A67 WeakPolarHBondContact O-CB 3.38Å; P63-A67 PolarHBondContact O-N 3.46Å; P63-V87 HydrophobicContact CB-CG2 3.94Å; P63-V87 WeakPolarHBondContact O-CG2 3.23Å; P63-A90 HydrophobicContact CB-CB 4.43Å; P63-A90 HydrophobicContact CG-CB 4.16Å
64W92.1Very high83.6Confident29 Ų2990 Ų9011%0.1147%0.471CS..Hα-helixtrans-71.3-39.8179.7-43.8133.7000113.1S62 A67 A68 V87 A90 M91 K94 L114 Q118S62-W64 PolarHBondContact O-N 3.29Å; W64-A67 PolarHBondContact O-N 2.8Å; W64-A68 WeakPolarHBondContact O-CB 3.5Å; W64-A68 PolarHBondContact O-N 3.42Å; W64-V87 HydrophobicContact CE3-CG1 4.23Å; W64-V87 HydrophobicContact CZ3-CG1 3.83Å; W64-A90 HydrophobicContact CH2-CB 3.44Å; W64-A90 VanDerWaalsContact CH2-CB 3.44Å; W64-A90 HydrophobicContact CZ2-CB 3.61Å; W64-A90 HydrophobicContact CZ3-CB 4.2Å; W64-M91 HydrophobicContact CH2-CB 4.49Å; W64-M91 HydrophobicContact CH2-CG 3.72Å; W64-M91 HydrophobicContact CZ3-CG 3.8Å; W64-K94 HydrophobicContact CZ2-CG 4.3Å; W64-L114 HydrophobicContact CH2-CD1 4.19Å; W64-L114 HydrophobicContact CZ2-CD1 4.07Å; W64-Q118 HydrophobicContact CD2-CB 3.79Å; W64-Q118 HydrophobicContact CD2-CG 3.62Å; W64-Q118 HydrophobicContact CE3-CG 3.89Å; W64-Q118 HydrophobicContact CG-CB 3.85Å; W64-Q118 HydrophobicContact CG-CG 4.02Å; W64-Q118 HydrophobicContact CH2-CG 4.29Å; W64-Q118 HydrophobicContact CZ2-CB 4.09Å; W64-Q118 HydrophobicContact CZ2-CG 4.06Å; W64-Q118 HydrophobicContact CZ3-CG 4.22Å
65E91.7Very high84.8Confident104 Ų10490.1 Ų90.149%0.48646%0.463SS..Hα-helixtrans-68.1-38.2177-74.6160.5152.400111.3S62 A68 Q69S62-E65 PolarHBondContact N-OE2 3.44Å; S62-E65 PolarHBondContact O-N 2.98Å; S62-E65 VanDerWaalsContact OG-CD 3.22Å; S62-E65 VanDerWaalsContact OG-CG 3.22Å; S62-E65 WeakPolarHBondContact OG-CG 3.41Å; S62-E65 PolarHBondContact OG-N 2.86Å; S62-E65 PolarHBondContact OG-OE2 2.68Å; E65-A68 PolarHBondContact O-N 3.38Å; E65-Q69 WeakPolarHBondContact O-CG 3.49Å; E65-Q69 PolarHBondContact O-N 3.25Å; E65-Q69 PolarHBondContact O-NE2 3.23Å
66I90.8Very high86Confident13 Ų1388.2 Ų88.27%0.06746%0.463CS..Hα-helixtrans-62.1-50.2173.1-61.5172.1000109.3L56 T59 Q61 S62 A68 Q69 W70 E83L56-I66 HydrophobicContact CD1-CD1 3.77Å; L56-I66 HydrophobicContact CD2-CD1 3.57Å; L56-I66 HydrophobicContact CG-CD1 4.21Å; T59-I66 HydrophobicContact CG2-CD1 4.27Å; Q61-I66 HydrophobicContact CB-CD1 4.47Å; Q61-I66 HydrophobicContact CB-CG1 4.14Å; S62-I66 PolarHBondContact O-N 2.85Å; I66-A68 VanDerWaalsContact C-N 3.28Å; I66-A68 PolarHBondContact O-N 3.14Å; I66-Q69 WeakPolarHBondContact O-CB 3.42Å; I66-Q69 PolarHBondContact O-N 3.01Å; I66-Q69 VanDerWaalsContact O-N 3.08Å; I66-W70 HydrophobicContact CG2-CZ2 3.83Å; I66-W70 PolarHBondContact O-NE1 2.87Å; I66-E83 HydrophobicContact CG2-CB 4.15Å; I66-E83 HydrophobicContact CG2-CG 4.22Å
67A92.8Very high86.8Confident23 Ų2392.4 Ų92.419%0.1948%0.478CS..Hα-helixtrans-59.4-36.7179.400000113.5P63 W64 Q69 W70 V87P63-A67 WeakPolarHBondContact O-CB 3.38Å; P63-A67 PolarHBondContact O-N 3.46Å; W64-A67 PolarHBondContact O-N 2.8Å; A67-Q69 VanDerWaalsContact C-N 3.27Å; A67-Q69 PolarHBondContact O-N 3.1Å; A67-W70 HydrophobicContact CB-CD2 4.4Å; A67-W70 HydrophobicContact CB-CE3 3.92Å; A67-W70 HydrophobicContact CB-CH2 4.04Å; A67-W70 HydrophobicContact CB-CZ2 4.48Å; A67-W70 HydrophobicContact CB-CZ3 3.73Å; A67-W70 WeakPolarHBondContact O-CB 3.48Å; A67-W70 PolarHBondContact O-N 2.85Å; A67-V87 HydrophobicContact CB-CG1 4.48Å; A67-V87 HydrophobicContact CB-CG2 4.11Å
68A93Very high88Confident71 Ų7190 Ų9059%0.58747%0.467SS*.Hα-helixtrans-66.7-27.4178.900000113.1W64 E65 I66 W70W64-A68 WeakPolarHBondContact O-CB 3.5Å; W64-A68 PolarHBondContact O-N 3.42Å; E65-A68 PolarHBondContact O-N 3.38Å; I66-A68 VanDerWaalsContact C-N 3.28Å; I66-A68 PolarHBondContact O-N 3.14Å; A68-W70 VanDerWaalsContact C-N 3.29Å
69Q92.6Very high89.3Confident125 Ų12589.6 Ų89.658%0.58447%0.465SS*.Hα-helixtrans-76.7-16.5179.4-68.2167.626.100113.2E65 I66 A67 V71E65-Q69 WeakPolarHBondContact O-CG 3.49Å; E65-Q69 PolarHBondContact O-N 3.25Å; E65-Q69 PolarHBondContact O-NE2 3.23Å; I66-Q69 WeakPolarHBondContact O-CB 3.42Å; I66-Q69 PolarHBondContact O-N 3.01Å; I66-Q69 VanDerWaalsContact O-N 3.08Å; A67-Q69 VanDerWaalsContact C-N 3.27Å; A67-Q69 PolarHBondContact O-N 3.1Å; Q69-V71 VanDerWaalsContact C-N 3.31Å; Q69-V71 PolarHBondContact O-N 2.99Å
70W94.4Very high90.2Very high36 Ų3694.8 Ų94.814%0.13649%0.486CS..THydrogen-bonded Turntrans-72.7-22.7-178.8-62.8-19.6000114.4I66 A67 A68 V72 T81 E83 L84 V87I66-W70 HydrophobicContact CG2-CZ2 3.83Å; I66-W70 PolarHBondContact O-NE1 2.87Å; A67-W70 HydrophobicContact CB-CD2 4.4Å; A67-W70 HydrophobicContact CB-CE3 3.92Å; A67-W70 HydrophobicContact CB-CH2 4.04Å; A67-W70 HydrophobicContact CB-CZ2 4.48Å; A67-W70 HydrophobicContact CB-CZ3 3.73Å; A67-W70 WeakPolarHBondContact O-CB 3.48Å; A67-W70 PolarHBondContact O-N 2.85Å; A68-W70 VanDerWaalsContact C-N 3.29Å; W70-V72 PolarHBondContact O-N 3.21Å; W70-T81 HydrophobicContact CD2-CG2 4.09Å; W70-T81 HydrophobicContact CE3-CG2 4.27Å; W70-T81 HydrophobicContact CH2-CG2 3.53Å; W70-T81 HydrophobicContact CZ2-CG2 3.32Å; W70-T81 HydrophobicContact CZ3-CG2 4.01Å; W70-E83 HydrophobicContact CZ2-CB 4.1Å; W70-L84 HydrophobicContact CH2-CD1 4.4Å; W70-L84 HydrophobicContact CZ3-CD1 4.24Å; W70-V87 HydrophobicContact CH2-CB 4.4Å; W70-V87 HydrophobicContact CH2-CG2 3.61Å; W70-V87 HydrophobicContact CZ2-CG2 4.35Å; W70-V87 HydrophobicContact CZ3-CG2 4.33Å
71V95.3Very high91Very high91 Ų9186.7 Ų86.755%0.55245%0.445SS*.  trans-76.3115.2-171.3-176.80000110Q69Q69-V71 VanDerWaalsContact C-N 3.31Å; Q69-V71 PolarHBondContact O-N 2.99Å
72V94.8Very high91.2Very high69 Ų6987.6 Ų87.642%0.41846%0.458SS..BIsolated β-bridgetrans-125.4173.5169.9-57.80000109.5W70 R74 E75W70-V72 PolarHBondContact O-N 3.21Å; V72-R74 PolarHBondContact O-N 2.94Å; V72-E75 HydrophobicContact CG2-CG 3.44Å; V72-E75 VanDerWaalsContact CG2-CG 3.44Å; V72-E75 WeakPolarHBondContact CG2-OE1 3.32Å; V72-E75 PolarHBondContact N-O 3.47Å; V72-E75 VanDerWaalsContact N-O 3.08Å; V72-E75 PolarHBondContact O-N 3.14Å
73P97.3Very high91.3Very high137 Ų13789 Ų8989%0.8946%0.46SS*.THydrogen-bonded Turntrans-58.6-18.2-169.6-29.537.2000116.5
74R96.7Very high91.3Very high243 Ų24389.7 Ų89.792%0.91746%0.462SS*.THydrogen-bonded Turntrans-123.4-2-173.5-68.5-169.160.2-172.6-5.9115V72V72-R74 PolarHBondContact O-N 2.94Å
75E94.1Very high91.2Very high91 Ų9188.4 Ų88.443%0.42546%0.458SS..BIsolated β-bridgetrans-150149.4178.476.2-155155.800110.4V72V72-E75 HydrophobicContact CG2-CG 3.44Å; V72-E75 VanDerWaalsContact CG2-CG 3.44Å; V72-E75 WeakPolarHBondContact CG2-OE1 3.32Å; V72-E75 PolarHBondContact N-O 3.47Å; V72-E75 VanDerWaalsContact N-O 3.08Å; V72-E75 PolarHBondContact O-N 3.14Å
76V94.5Very high91.2Very high102 Ų10283.7 Ų83.762%0.61844%0.437SS*.SBendtrans-100.4-20176.8-71.90000112.2
77Y91.5Very high91.3Very high125 Ų12583.7 Ų83.749%0.4944%0.438SS..SBendtrans-154.6148.9167.662.9-86.4000109.6
78P88.4Confident91.3Very high42 Ų4286.5 Ų86.527%0.27345%0.448SS..  trans-61.8154.8174.9-22.631.6000112.9E80 T81P78-E80 VanDerWaalsContact C-N 3.28Å; P78-E80 PolarHBondContact O-N 2.72Å; P78-T81 WeakPolarHBondContact CD-OG1 3.46Å; P78-T81 PolarHBondContact O-OG1 2.78Å
79E84.3Confident91.3Very high185 Ų18585.7 Ų85.786%0.86443%0.432SS*.SBendtrans-57.1-44.3173.6-173.8170.6-166.200111.7
80E83.6Confident91.4Very high164 Ų16480 Ų8077%0.76641%0.406SS*.SBendtrans-97.296.3174.6-63.7-62.616000110.1P78P78-E80 VanDerWaalsContact C-N 3.28Å; P78-E80 PolarHBondContact O-N 2.72Å
81T86.3Confident91.4Very high18 Ų1883.4 Ų83.411%0.1143%0.425CS..  trans-124.780.8-179.1-55.20000111.1W70 P78 E83 L84W70-T81 HydrophobicContact CD2-CG2 4.09Å; W70-T81 HydrophobicContact CE3-CG2 4.27Å; W70-T81 HydrophobicContact CH2-CG2 3.53Å; W70-T81 HydrophobicContact CZ2-CG2 3.32Å; W70-T81 HydrophobicContact CZ3-CG2 4.01Å; P78-T81 WeakPolarHBondContact CD-OG1 3.46Å; P78-T81 PolarHBondContact O-OG1 2.78Å; T81-E83 PolarHBondContact O-N 2.89Å; T81-L84 HydrophobicContact CG2-CB 3.84Å; T81-L84 WeakPolarHBondContact O-CB 3.26Å; T81-L84 PolarHBondContact O-N 3.17Å; T81-L84 VanDerWaalsContact O-N 3.11Å
82P83.4Confident91.4Very high107 Ų10782.9 Ų82.970%0.69543%0.43SS*.THydrogen-bonded Turntrans-62.3-28.2-177.623.3-31000113.1L84P82-L84 VanDerWaalsContact C-N 3.25Å; P82-L84 PolarHBondContact O-N 2.84Å
83E88.6Confident91.4Very high67 Ų6783.7 Ų83.731%0.31344%0.435SS..THydrogen-bonded Turntrans-77.9-7.7179.5-52.983177.300113.1L56 I66 W70 T81 G85 A86 V87L56-E83 HydrophobicContact CD2-CB 3.78Å; L56-E83 HydrophobicContact CD2-CG 3.87Å; I66-E83 HydrophobicContact CG2-CB 4.15Å; I66-E83 HydrophobicContact CG2-CG 4.22Å; W70-E83 HydrophobicContact CZ2-CB 4.1Å; T81-E83 PolarHBondContact O-N 2.89Å; E83-G85 PolarHBondContact O-N 3.43Å; E83-A86 WeakPolarHBondContact O-CB 3.36Å; E83-A86 PolarHBondContact O-N 3.31Å; E83-V87 PolarHBondContact O-N 3.25Å; E83-V87 VanDerWaalsContact O-N 3.17Å
84L90.2Very high91.3Very high41 Ų4181 Ų8122%0.21541%0.409CS..Hα-helixtrans-58-37178.3-178.659.4000111.5V50 W70 T81 P82 A86 V87 M88V50-L84 HydrophobicContact CG1-CG 4.42Å; V50-L84 HydrophobicContact CG2-CD2 4.13Å; W70-L84 HydrophobicContact CH2-CD1 4.4Å; W70-L84 HydrophobicContact CZ3-CD1 4.24Å; T81-L84 HydrophobicContact CG2-CB 3.84Å; T81-L84 WeakPolarHBondContact O-CB 3.26Å; T81-L84 PolarHBondContact O-N 3.17Å; T81-L84 VanDerWaalsContact O-N 3.11Å; P82-L84 VanDerWaalsContact C-N 3.25Å; P82-L84 PolarHBondContact O-N 2.84Å; L84-A86 VanDerWaalsContact C-N 3.29Å; L84-A86 PolarHBondContact O-N 3.49Å; L84-V87 PolarHBondContact O-N 3.04Å; L84-M88 HydrophobicContact CD1-CG 4.24Å; L84-M88 HydrophobicContact CG-CG 4.35Å; L84-M88 HydrophobicContact CG-SD 4.14Å; L84-M88 WeakPolarHBondContact O-CG 3.38Å; L84-M88 PolarHBondContact O-N 3.46Å
85G90.7Very high91.3Very high3 Ų376.5 Ų76.53%0.03140%0.397CS..Hα-helixtrans-56.7-41.9174.700000113E51 A53 E83 H89E51-G85 WeakPolarHBondContact O-CA 3.45Å; A53-G85 CarbonylContact O-C 3.42Å; E83-G85 PolarHBondContact O-N 3.43Å; G85-H89 WeakPolarHBondContact O-CB 3.46Å; G85-H89 PolarHBondContact O-N 2.91Å
86A91.4Very high91.5Very high5 Ų576.5 Ų76.54%0.04140%0.399CS..Hα-helixtrans-70.8-38.4178.700000112.1A53 L56 E83 L84 H89 A90A53-A86 VanDerWaalsContact O-CA 3.22Å; A53-A86 WeakPolarHBondContact O-CA 3.47Å; A53-A86 PolarHBondContact O-N 3.19Å; L56-A86 HydrophobicContact CD2-CB 3.62Å; L56-A86 HydrophobicContact CG-CB 3.81Å; E83-A86 WeakPolarHBondContact O-CB 3.36Å; E83-A86 PolarHBondContact O-N 3.31Å; L84-A86 VanDerWaalsContact C-N 3.29Å; L84-A86 PolarHBondContact O-N 3.49Å; A86-H89 PolarHBondContact O-N 2.9Å; A86-A90 WeakPolarHBondContact O-CB 3.45Å; A86-A90 PolarHBondContact O-N 2.89Å
87V92.7Very high91.7Very high13 Ų1375.9 Ų75.98%0.07939%0.391CS..Hα-helixtrans-62.8-48.5174.2176.60000110.6P63 W64 A67 W70 E83 L84 A90 M91P63-V87 HydrophobicContact CB-CG2 3.94Å; P63-V87 WeakPolarHBondContact O-CG2 3.23Å; W64-V87 HydrophobicContact CE3-CG1 4.23Å; W64-V87 HydrophobicContact CZ3-CG1 3.83Å; A67-V87 HydrophobicContact CB-CG1 4.48Å; A67-V87 HydrophobicContact CB-CG2 4.11Å; W70-V87 HydrophobicContact CH2-CB 4.4Å; W70-V87 HydrophobicContact CH2-CG2 3.61Å; W70-V87 HydrophobicContact CZ2-CG2 4.35Å; W70-V87 HydrophobicContact CZ3-CG2 4.33Å; E83-V87 PolarHBondContact O-N 3.25Å; E83-V87 VanDerWaalsContact O-N 3.17Å; L84-V87 PolarHBondContact O-N 3.04Å; V87-A90 PolarHBondContact O-N 2.9Å; V87-M91 WeakPolarHBondContact O-CG 3.27Å; V87-M91 PolarHBondContact O-N 3.49Å
88M93.5Very high92Very high81 Ų8176.6 Ų76.640%0.39940%0.397SS..Hα-helixtrans-64.8-40177.7-68.1-179.174.600111.9V50 L52 L84 M91 A92V50-M88 HydrophobicContact CB-SD 4.41Å; V50-M88 HydrophobicContact CG1-SD 4.1Å; L52-M88 HydrophobicContact CD2-CB 3.33Å; L52-M88 HydrophobicContact CD2-CE 3.96Å; L52-M88 HydrophobicContact CD2-CG 4.26Å; L52-M88 HydrophobicContact CD2-SD 4Å; L84-M88 HydrophobicContact CD1-CG 4.24Å; L84-M88 HydrophobicContact CG-CG 4.35Å; L84-M88 HydrophobicContact CG-SD 4.14Å; L84-M88 WeakPolarHBondContact O-CG 3.38Å; L84-M88 PolarHBondContact O-N 3.46Å; M88-M91 PolarHBondContact O-N 3.23Å; M88-A92 WeakPolarHBondContact O-CB 3.43Å; M88-A92 PolarHBondContact O-N 2.91Å
89H93.4Very high92.3Very high54 Ų5478.2 Ų78.225%0.2541%0.414CS..Hα-helixtrans-59.4-47.5173.8-176.491000110.8L52 G85 A86 M91 A92 T93L52-H89 PolarHBondContact O-ND1 2.93Å; G85-H89 WeakPolarHBondContact O-CB 3.46Å; G85-H89 PolarHBondContact O-N 2.91Å; A86-H89 PolarHBondContact O-N 2.9Å; H89-M91 VanDerWaalsContact C-N 3.34Å; H89-M91 PolarHBondContact O-N 2.98Å; H89-A92 PolarHBondContact O-N 3.01Å; H89-A92 VanDerWaalsContact O-N 3.11Å; H89-T93 PolarHBondContact O-N 3.28Å; H89-T93 PolarHBondContact O-OG1 3.27Å
90A93.8Very high92.7Very high6 Ų673.1 Ų73.15%0.0539%0.392CS..Hα-helixtrans-62.1-39.5176.900000112P63 W64 A86 V87 A92 T93 K94P63-A90 HydrophobicContact CB-CB 4.43Å; P63-A90 HydrophobicContact CG-CB 4.16Å; W64-A90 HydrophobicContact CH2-CB 3.44Å; W64-A90 VanDerWaalsContact CH2-CB 3.44Å; W64-A90 HydrophobicContact CZ2-CB 3.61Å; W64-A90 HydrophobicContact CZ3-CB 4.2Å; A86-A90 WeakPolarHBondContact O-CB 3.45Å; A86-A90 PolarHBondContact O-N 2.89Å; V87-A90 PolarHBondContact O-N 2.9Å; A90-A92 VanDerWaalsContact C-N 3.26Å; A90-A92 PolarHBondContact O-N 3.38Å; A90-T93 PolarHBondContact O-N 3.47Å; A90-K94 HydrophobicContact CB-CG 4.09Å; A90-K94 WeakPolarHBondContact O-CB 3.32Å; A90-K94 WeakPolarHBondContact O-CG 3.41Å; A90-K94 PolarHBondContact O-N 3.16Å
91M94.7Very high92.8Very high108 Ų10869.6 Ų69.653%0.53238%0.382SS..Hα-helixtrans-62.8-34.7174.5-72.3179.96700112.2W64 V87 M88 H89 V120W64-M91 HydrophobicContact CH2-CB 4.49Å; W64-M91 HydrophobicContact CH2-CG 3.72Å; W64-M91 HydrophobicContact CZ3-CG 3.8Å; V87-M91 WeakPolarHBondContact O-CG 3.27Å; V87-M91 PolarHBondContact O-N 3.49Å; M88-M91 PolarHBondContact O-N 3.23Å; H89-M91 VanDerWaalsContact C-N 3.34Å; H89-M91 PolarHBondContact O-N 2.98Å; M91-V120 HydrophobicContact CE-CG1 4.43Å
92A94.8Very high92.3Very high79 Ų7970 Ų7065%0.65339%0.389SS*.Hα-helixtrans-78.9-29.4-178.400000113.6M88 H89 A90M88-A92 WeakPolarHBondContact O-CB 3.43Å; M88-A92 PolarHBondContact O-N 2.91Å; H89-A92 PolarHBondContact O-N 3.01Å; H89-A92 VanDerWaalsContact O-N 3.11Å; A90-A92 VanDerWaalsContact C-N 3.26Å; A90-A92 PolarHBondContact O-N 3.38Å
93T94.6Very high91.6Very high86 Ų8674 Ų7453%0.52839%0.392SS..Hα-helixtrans-117.7-21.5-168.563.30000115H89 A90 K95H89-T93 PolarHBondContact O-N 3.28Å; H89-T93 PolarHBondContact O-OG1 3.27Å; A90-T93 PolarHBondContact O-N 3.47Å; T93-K95 PolarHBondContact O-N 2.89Å
94K95.6Very high91.1Very high80 Ų8079.4 Ų79.435%0.34842%0.415SS..SBendtrans-64.1138.6-177.4-77.4-80.7174.1-1800111.5W64 A90 I96 L114 E115W64-K94 HydrophobicContact CZ2-CG 4.3Å; A90-K94 HydrophobicContact CB-CG 4.09Å; A90-K94 WeakPolarHBondContact O-CB 3.32Å; A90-K94 WeakPolarHBondContact O-CG 3.41Å; A90-K94 PolarHBondContact O-N 3.16Å; K94-I96 PolarHBondContact O-N 2.84Å; K94-L114 HydrophobicContact CB-CB 4.08Å; K94-L114 HydrophobicContact CB-CD1 4.27Å; K94-E115 HydrophobicContact CD-CB 4.19Å; K94-E115 IonicContact NZ-OE2 2.91Å; K94-E115 PolarHBondContact NZ-OE2 3.44Å
95K97.7Very high90.8Very high150 Ų15080.7 Ų80.765%0.65244%0.437SS*.PPolyproline II helixtrans-62132.8177.9-177.7175.7179.8-179.30110.5T93 I97 L114 E115T93-K95 PolarHBondContact O-N 2.89Å; K95-I97 PolarHBondContact O-N 3.33Å; K95-L114 CarbonylContact O-C 3.58Å; K95-L114 WeakPolarHBondContact O-CA 3.21Å; K95-E115 HydrophobicContact CB-CB 4.47Å; K95-E115 PolarHBondContact O-N 3.09Å
96I98.1Very high90.7Very high91 Ų9187.5 Ų87.547%0.46748%0.479SS..EExtended strand (participates in β ladder)trans-75.5122.6168.8-59.2162000108.1K94 K98 L112 L114K94-I96 PolarHBondContact O-N 2.84Å; I96-K98 WeakPolarHBondContact CG2-O 3.2Å; I96-L112 HydrophobicContact CD1-CD1 3.78Å; I96-L112 HydrophobicContact CG1-CD1 4.21Å; I96-L112 HydrophobicContact CG2-CB 4.31Å; I96-L112 HydrophobicContact CG2-CD2 4.23Å; I96-L114 HydrophobicContact CG1-CD2 3.9Å
97I98.1Very high90.7Very high89 Ų8993 Ų9346%0.45650%0.504SS..EExtended strand (participates in β ladder)trans-103.2-24.3179.860.8166.7000113K95 I113 E115K95-I97 PolarHBondContact O-N 3.33Å; I97-I113 HydrophobicContact CD1-CG2 3.98Å; I97-I113 HydrophobicContact CG1-CB 4.15Å; I97-I113 HydrophobicContact CG1-CG2 3.94Å; I97-I113 WeakPolarHBondContact CG1-O 3.2Å; I97-I113 PolarHBondContact N-O 3.39Å; I97-E115 HydrophobicContact CG2-CB 4.3Å
98K97.6Very high90.6Very high140 Ų14099 Ų9961%0.60953%0.534SS*.EExtended strand (participates in β ladder)trans-147.8152.8174.1-60.5-178.9176177.40110.5I96 I113I96-K98 WeakPolarHBondContact CG2-O 3.2Å; K98-I113 HydrophobicContact CB-CB 4.03Å; K98-I113 HydrophobicContact CB-CD1 4.08Å; K98-I113 HydrophobicContact CB-CG1 4.1Å; K98-I113 HydrophobicContact CD-CD1 4.11Å; K98-I113 PolarHBondContact N-O 3.49Å; K98-I113 PolarHBondContact O-N 2.91Å
99A95.9Very high90.7Very high76 Ų7698 Ų9863%0.62853%0.528SS*.EExtended strand (participates in β ladder)trans-135.2141.2171.600000109.5L111 L112A99-L111 CarbonylContact C-O 3.39Å; A99-L111 WeakPolarHBondContact CA-O 3.35Å; A99-L112 HydrophobicContact CB-CD2 3.78Å
100D92.8Very high90.7Very high78 Ų7896.8 Ų96.842%0.41753%0.527SS..EExtended strand (participates in β ladder)trans-142166177.1-161.4-4.5000109.7Y103 A110 L111D100-Y103 PolarHBondContact OD1-OH 3.38Å; D100-A110 CarbonylContact O-C 3.59Å; D100-A110 WeakPolarHBondContact O-CA 3.34Å; D100-L111 HydrophobicContact CB-CB 4.39Å; D100-L111 PolarHBondContact N-O 3.34Å; D100-L111 PolarHBondContact O-N 3.01Å
101V84.9Confident90.8Very high89 Ų8999 Ų9954%0.53954%0.537SS..EExtended strand (participates in β ladder)trans-88.4134.7176.3-176.40000109.5Y103V101-Y103 WeakPolarHBondContact O-CD2 3.27Å; V101-Y103 WeakPolarHBondContact O-CE2 3.33Å; V101-Y103 PolarHBondContact O-N 3.44Å; V101-Y103 VanDerWaalsContact O-N 3.17Å
102G75.1Confident90.9Very high27 Ų2794.8 Ų94.828%0.27852%0.517SS..  trans-75.5101.7174.600000111.6K104 K109G102-K104 PolarHBondContact O-N 3Å; G102-K104 VanDerWaalsContact O-N 3.13Å; G102-K109 PolarHBondContact N-O 2.92Å
103Y68.9Low91Very high192 Ų19292.6 Ų92.675%0.75349%0.494SS*.  trans-69.4-5.3-175-60.9-84.9000116.3D100 V101D100-Y103 PolarHBondContact OD1-OH 3.38Å; V101-Y103 WeakPolarHBondContact O-CD2 3.27Å; V101-Y103 WeakPolarHBondContact O-CE2 3.33Å; V101-Y103 PolarHBondContact O-N 3.44Å; V101-Y103 VanDerWaalsContact O-N 3.17Å
104K78.6Confident91.1Very high180 Ų18088.7 Ų88.778%0.78347%0.47SS*.SBendtrans-120.2134.6-178.1-68.2-170.5177.5-174.80112.2G102 K109G102-K104 PolarHBondContact O-N 3Å; G102-K104 VanDerWaalsContact O-N 3.13Å; K104-K109 WeakPolarHBondContact O-CE 3.41Å; K104-K109 PolarHBondContact O-NZ 2.96Å
105G83.9Confident91Very high67 Ų6789.3 Ų89.369%0.69147%0.474SS*.SBendtrans104.6169.4-178.600000112.4
106T89.2Confident90.6Very high147 Ų14785.6 Ų85.690%0.90248%0.478SS*.SBendtrans-93.9-23.4-17452.90000113.8
107Q90.8Very high90.4Very high121 Ų12183.3 Ų83.357%0.56548%0.477SS*.SBendtrans-90.5144.3-176.7-64.1177.8-5.900111.8K109 K123Q107-K109 PolarHBondContact O-N 3.44Å; Q107-K123 VanDerWaalsContact OE1-NZ 3.16Å
108L91.6Very high90.2Very high137 Ų13782.1 Ų82.172%0.71747%0.47SS*.  trans-59.7128.2171.2179.765.1000110.9P124L108-P124 HydrophobicContact CD2-CG 3.95Å; L108-P124 HydrophobicContact CG-CG 4.2Å
109K94.6Very high90.1Very high62 Ų6281.7 Ų81.727%0.2747%0.468SS..  trans-158.5151174.759.3-170168.5-177.50110.5G102 K104 Q107 V121 F122 K123G102-K109 PolarHBondContact N-O 2.92Å; K104-K109 WeakPolarHBondContact O-CE 3.41Å; K104-K109 PolarHBondContact O-NZ 2.96Å; Q107-K109 PolarHBondContact O-N 3.44Å; K109-V121 HydrophobicContact CB-CG1 4.1Å; K109-V121 HydrophobicContact CD-CG1 4.08Å; K109-F122 WeakPolarHBondContact CA-O 3.38Å; K109-K123 HydrophobicContact CB-CG 4.46Å
110A94.1Very high90.1Very high27 Ų2779.2 Ų79.222%0.22345%0.445CS..EExtended strand (participates in β ladder)trans-107.9148.3172.200000110.4D100 L112 F122D100-A110 CarbonylContact O-C 3.59Å; D100-A110 WeakPolarHBondContact O-CA 3.34Å; A110-L112 HydrophobicContact CB-CD2 4.26Å; A110-F122 HydrophobicContact CB-CB 4.38Å; A110-F122 HydrophobicContact CB-CD1 4.48Å; A110-F122 PolarHBondContact N-O 3.4Å; A110-F122 PolarHBondContact O-N 3.32Å
111L95.4Very high90.2Very high52 Ų5280.1 Ų80.127%0.27245%0.453SS..EExtended strand (participates in β ladder)trans-92.9119.2162.7178.967.3000107.5A99 D100 K119A99-L111 CarbonylContact C-O 3.39Å; A99-L111 WeakPolarHBondContact CA-O 3.35Å; D100-L111 HydrophobicContact CB-CB 4.39Å; D100-L111 PolarHBondContact N-O 3.34Å; D100-L111 PolarHBondContact O-N 3.01Å; L111-K119 HydrophobicContact CD1-CB 4.03Å; L111-K119 HydrophobicContact CD1-CG 4.47Å
112L96Very high90.7Very high21 Ų2181 Ų8111%0.1145%0.45CS..EExtended strand (participates in β ladder)trans-105.2142.5172.5-52.1179.6000109.2I96 A99 A110 K119 V120 F122I96-L112 HydrophobicContact CD1-CD1 3.78Å; I96-L112 HydrophobicContact CG1-CD1 4.21Å; I96-L112 HydrophobicContact CG2-CB 4.31Å; I96-L112 HydrophobicContact CG2-CD2 4.23Å; A99-L112 HydrophobicContact CB-CD2 3.78Å; A110-L112 HydrophobicContact CB-CD2 4.26Å; L112-K119 CarbonylContact O-C 3.59Å; L112-K119 WeakPolarHBondContact O-CA 3.47Å; L112-V120 HydrophobicContact CB-CG2 3.76Å; L112-V120 HydrophobicContact CD1-CG2 4.46Å; L112-V120 PolarHBondContact N-O 3.18Å; L112-V120 PolarHBondContact O-N 3Å; L112-F122 HydrophobicContact CD1-CB 3.61Å; L112-F122 HydrophobicContact CD1-CD2 4.29Å; L112-F122 HydrophobicContact CD1-CG 4.03Å; L112-F122 HydrophobicContact CG-CB 3.85Å
113I96.8Very high91.7Very high33 Ų3385.9 Ų85.917%0.16946%0.463CS..EExtended strand (participates in β ladder)trans-110.2119.5169.3-50-172.9000106.9I97 K98 Q118 K119I97-I113 HydrophobicContact CD1-CG2 3.98Å; I97-I113 HydrophobicContact CG1-CB 4.15Å; I97-I113 HydrophobicContact CG1-CG2 3.94Å; I97-I113 WeakPolarHBondContact CG1-O 3.2Å; I97-I113 PolarHBondContact N-O 3.39Å; K98-I113 HydrophobicContact CB-CB 4.03Å; K98-I113 HydrophobicContact CB-CD1 4.08Å; K98-I113 HydrophobicContact CB-CG1 4.1Å; K98-I113 HydrophobicContact CD-CD1 4.11Å; K98-I113 PolarHBondContact N-O 3.49Å; K98-I113 PolarHBondContact O-N 2.91Å; I113-Q118 CarbonylContact C-O 3.56Å; I113-Q118 WeakPolarHBondContact CA-O 3.25Å; I113-K119 HydrophobicContact CG1-CG 4.28Å
114L97.1Very high92.9Very high4 Ų479.2 Ų79.22%0.02144%0.443CS..EExtended strand (participates in β ladder)trans-86.7157.6177.5-52.9-177.8000110W64 K94 K95 I96 G116 G117 Q118 V120W64-L114 HydrophobicContact CH2-CD1 4.19Å; W64-L114 HydrophobicContact CZ2-CD1 4.07Å; K94-L114 HydrophobicContact CB-CB 4.08Å; K94-L114 HydrophobicContact CB-CD1 4.27Å; K95-L114 CarbonylContact O-C 3.58Å; K95-L114 WeakPolarHBondContact O-CA 3.21Å; I96-L114 HydrophobicContact CG1-CD2 3.9Å; L114-G116 PolarHBondContact O-N 2.97Å; L114-G117 PolarHBondContact O-N 3.01Å; L114-Q118 HydrophobicContact CB-CB 4.42Å; L114-Q118 PolarHBondContact N-O 3.27Å; L114-V120 HydrophobicContact CD1-CG1 3.87Å; L114-V120 HydrophobicContact CD1-CG2 4.19Å; L114-V120 HydrophobicContact CD2-CG2 4.18Å; L114-V120 HydrophobicContact CG-CG1 4.36Å; L114-V120 HydrophobicContact CG-CG2 4.08Å
115E94.2Very high93.8Very high93 Ų9378.8 Ų78.844%0.43544%0.442SS..THydrogen-bonded Turntrans-50132.6168.8-177.8-171.3-119.300110.5K94 K95 I97K94-E115 HydrophobicContact CD-CB 4.19Å; K94-E115 IonicContact NZ-OE2 2.91Å; K94-E115 PolarHBondContact NZ-OE2 3.44Å; K95-E115 HydrophobicContact CB-CB 4.47Å; K95-E115 PolarHBondContact O-N 3.09Å; I97-E115 HydrophobicContact CG2-CB 4.3Å
116G89.4Confident94.3Very high71 Ų7184.9 Ų84.973%0.73244%0.444SS*.THydrogen-bonded Turntrans91.51.7-167.800000114.1L114 Q118L114-G116 PolarHBondContact O-N 2.97Å; G116-Q118 VanDerWaalsContact C-N 3.31Å; G116-Q118 PolarHBondContact O-N 3.49Å
117G92.8Very high94.6Very high44 Ų4482.4 Ų82.445%0.45442%0.419SS..SBendtrans83.21172.300000115.1L114 K119L114-G117 PolarHBondContact O-N 3.01Å; G117-K119 PolarHBondContact O-N 3.1Å
118Q95.6Very high95Very high63 Ų6379.3 Ų79.329%0.29441%0.41SS..  trans-63.3129.8178.4178.759.141.300111.2W64 I113 L114 G116 V120W64-Q118 HydrophobicContact CD2-CB 3.79Å; W64-Q118 HydrophobicContact CD2-CG 3.62Å; W64-Q118 HydrophobicContact CE3-CG 3.89Å; W64-Q118 HydrophobicContact CG-CB 3.85Å; W64-Q118 HydrophobicContact CG-CG 4.02Å; W64-Q118 HydrophobicContact CH2-CG 4.29Å; W64-Q118 HydrophobicContact CZ2-CB 4.09Å; W64-Q118 HydrophobicContact CZ2-CG 4.06Å; W64-Q118 HydrophobicContact CZ3-CG 4.22Å; I113-Q118 CarbonylContact C-O 3.56Å; I113-Q118 WeakPolarHBondContact CA-O 3.25Å; L114-Q118 HydrophobicContact CB-CB 4.42Å; L114-Q118 PolarHBondContact N-O 3.27Å; G116-Q118 VanDerWaalsContact C-N 3.31Å; G116-Q118 PolarHBondContact O-N 3.49Å; Q118-V120 HydrophobicContact CG-CG1 4.11Å
119K95.2Very high95.2Very high132 Ų13284.8 Ų84.857%0.57442%0.422SS*.EExtended strand (participates in β ladder)trans-93.7132.3175.6-68.5-179.5-174.5175.80110.1L111 L112 I113 G117L111-K119 HydrophobicContact CD1-CB 4.03Å; L111-K119 HydrophobicContact CD1-CG 4.47Å; L112-K119 CarbonylContact O-C 3.59Å; L112-K119 WeakPolarHBondContact O-CA 3.47Å; I113-K119 HydrophobicContact CG1-CG 4.28Å; G117-K119 PolarHBondContact O-N 3.1Å
120V95.2Very high95.4Very high24 Ų2488.2 Ų88.215%0.14544%0.443CS..EExtended strand (participates in β ladder)trans-132.9146.1175.7-59.40000110.8M91 L112 L114 Q118M91-V120 HydrophobicContact CE-CG1 4.43Å; L112-V120 HydrophobicContact CB-CG2 3.76Å; L112-V120 HydrophobicContact CD1-CG2 4.46Å; L112-V120 PolarHBondContact N-O 3.18Å; L112-V120 PolarHBondContact O-N 3Å; L114-V120 HydrophobicContact CD1-CG1 3.87Å; L114-V120 HydrophobicContact CD1-CG2 4.19Å; L114-V120 HydrophobicContact CD2-CG2 4.18Å; L114-V120 HydrophobicContact CG-CG1 4.36Å; L114-V120 HydrophobicContact CG-CG2 4.08Å; Q118-V120 HydrophobicContact CG-CG1 4.11Å
121V95.1Very high95.5Very high97 Ų9791.1 Ų91.159%0.58845%0.452SS*.EExtended strand (participates in β ladder)trans-90121.3173.1176.10000108.6K109 K123K109-V121 HydrophobicContact CB-CG1 4.1Å; K109-V121 HydrophobicContact CD-CG1 4.08Å; V121-K123 HydrophobicContact CG1-CG 4.46Å
122F95.3Very high95.6Very high107 Ų10793.6 Ų93.647%0.46947%0.469SS..EExtended strand (participates in β ladder)trans-100.9119.8174.3177.9-100.4000110.3K109 A110 L112 P124K109-F122 WeakPolarHBondContact CA-O 3.38Å; A110-F122 HydrophobicContact CB-CB 4.38Å; A110-F122 HydrophobicContact CB-CD1 4.48Å; A110-F122 PolarHBondContact N-O 3.4Å; A110-F122 PolarHBondContact O-N 3.32Å; L112-F122 HydrophobicContact CD1-CB 3.61Å; L112-F122 HydrophobicContact CD1-CD2 4.29Å; L112-F122 HydrophobicContact CD1-CG 4.03Å; L112-F122 HydrophobicContact CG-CB 3.85Å; F122-P124 HydrophobicContact CE1-CB 4.08Å
123K95.5Very high95.5Very high129 Ų12997.4 Ų97.456%0.56149%0.493SS*.  trans-102.7115.5171.6-70.2-164.5176.4-166.50109.2Q107 K109 V121Q107-K123 VanDerWaalsContact OE1-NZ 3.16Å; K109-K123 HydrophobicContact CB-CG 4.46Å; V121-K123 HydrophobicContact CG1-CG 4.46Å
124P94.9Very high95.5Very high52 Ų52103.9 Ų103.934%0.33852%0.522SS..  trans-66.6146.9175.528.1-33000110.4L108 F122 R126L108-P124 HydrophobicContact CD2-CG 3.95Å; L108-P124 HydrophobicContact CG-CG 4.2Å; F122-P124 HydrophobicContact CE1-CB 4.08Å; P124-R126 PolarHBondContact O-N 3.1Å
125K96.4Very high95.4Very high171 Ų171107 Ų10774%0.74356%0.556SS**  trans-58.1122.2171.7177.2-174.6173.6-172.50109.1Y127K125-Y127 WeakPolarHBondContact CE-O 3.46Å; K125-Y127 WeakPolarHBondContact CG-O 3.31Å
126R95.1Very high95.4Very high195 Ų195110.2 Ų110.274%0.73657%0.57SS**  trans-94.2-36.2176.7-168.7173.6-174.4-1450.9113.1P124P124-R126 PolarHBondContact O-N 3.1Å
127Y96.6Very high95.5Very high96 Ų96113 Ų11338%0.37658%0.576SS.*SBendtrans-131158.1-173.4-57.3-67.6000111.6K125 H131K125-Y127 WeakPolarHBondContact CE-O 3.46Å; K125-Y127 WeakPolarHBondContact CG-O 3.31Å; Y127-H131 AromaticContact CD1-CD2 3.34Å; Y127-H131 WeakPolarHBondContact CD1-CD2 3.44Å; Y127-H131 AromaticContact CD1-CE1 3.94Å; Y127-H131 AromaticContact CD1-CG 3.81Å; Y127-H131 AromaticContact CD1-NE2 3.41Å; Y127-H131 WeakPolarHBondContact CD1-NE2 3.34Å; Y127-H131 AromaticContact CD2-CD2 3.93Å; Y127-H131 AromaticContact CE1-CD2 3.83Å; Y127-H131 AromaticContact CE1-NE2 3.42Å; Y127-H131 WeakPolarHBondContact CE1-NE2 3.34Å; Y127-H131 HydrophobicContact CG-CB 4.42Å; Y127-H131 AromaticContact CG-CD2 3.38Å; Y127-H131 AromaticContact CG-CG 3.95Å; Y127-H131 AromaticContact CG-NE2 3.9Å; Y127-H131 AromaticContact CZ-NE2 3.93Å
128S97.5Very high94.9Very high56 Ų56122.9 Ų122.939%0.39260%0.601SS.*  trans-69.1166.8168.9610000111.2D130 H131S128-D130 WeakPolarHBondContact CB-OD1 3.33Å; S128-D130 PolarHBondContact O-N 3.09Å; S128-D130 PolarHBondContact OG-OD1 3.33Å; S128-H131 PolarHBondContact O-N 2.88Å
129R96.6Very high94.9Very high252 Ų252125.9 Ų125.995%0.95162%0.616SS**THydrogen-bonded Turntrans-70.7-21.2-176.1-70.9-175.8177.4-862.8113
130D97.7Very high94.8Very high134 Ų134125.6 Ų125.672%0.71762%0.619SS**THydrogen-bonded Turntrans-97.20-178.959.2-35.2000113.2S128 V132S128-D130 WeakPolarHBondContact CB-OD1 3.33Å; S128-D130 PolarHBondContact O-N 3.09Å; S128-D130 PolarHBondContact OG-OD1 3.33Å; D130-V132 PolarHBondContact O-N 3.09Å
131H97.3Very high94.8Very high88 Ų88131.2 Ų131.241%0.40765%0.645SS.*PPolyproline II helixtrans-70.7130.7179.2-178.469.8000111.6Y127 S128Y127-H131 AromaticContact CD1-CD2 3.34Å; Y127-H131 WeakPolarHBondContact CD1-CD2 3.44Å; Y127-H131 AromaticContact CD1-CE1 3.94Å; Y127-H131 AromaticContact CD1-CG 3.81Å; Y127-H131 AromaticContact CD1-NE2 3.41Å; Y127-H131 WeakPolarHBondContact CD1-NE2 3.34Å; Y127-H131 AromaticContact CD2-CD2 3.93Å; Y127-H131 AromaticContact CE1-CD2 3.83Å; Y127-H131 AromaticContact CE1-NE2 3.42Å; Y127-H131 WeakPolarHBondContact CE1-NE2 3.34Å; Y127-H131 HydrophobicContact CG-CB 4.42Å; Y127-H131 AromaticContact CG-CD2 3.38Å; Y127-H131 AromaticContact CG-CG 3.95Å; Y127-H131 AromaticContact CG-NE2 3.9Å; Y127-H131 AromaticContact CZ-NE2 3.93Å; S128-H131 PolarHBondContact O-N 2.88Å
132V96.6Very high94.8Very high104 Ų104133.2 Ų133.263%0.6365%0.648SS**PPolyproline II helixtrans-96125.5172.8-1790000108.8D130 E134D130-V132 PolarHBondContact O-N 3.09Å; V132-E134 HydrophobicContact CG1-CG 4.43Å
133V95.6Very high94.8Very high101 Ų101134.9 Ų134.961%0.61266%0.659SS**PPolyproline II helixtrans-83118.6173.6-178.60000108.2
134E95.8Very high94.7Very high169 Ų169135.3 Ų135.379%0.7967%0.666SS**  trans-104.6159.8179.4-61.6180170.900111.3V132V132-E134 HydrophobicContact CG1-CG 4.43Å
135G94.8Very high94.7Very high70 Ų70141.2 Ų141.272%0.72269%0.689SS**SBendtrans105.2-160.7178.100000113.7
136E93.8Very high94.6Very high160 Ų160138.9 Ų138.975%0.74869%0.685SS**SBendtrans-65.5137.8-179.5-64.3-60.9143.600111.6Y138E136-Y138 WeakPolarHBondContact O-CD1 3.44Å; E136-Y138 PolarHBondContact O-N 3.4Å
137P92.3Very high94.5Very high130 Ų130134.3 Ų134.384%0.84468%0.681SS**  trans-66.7118.2172.9-19.732.4000111.9
138Y80.1Confident94.4Very high251 Ų251137.7 Ų137.798%0.98471%0.709SS**  trans-144.70174.363-99.1000113E136E136-Y138 WeakPolarHBondContact O-CD1 3.44Å; E136-Y138 PolarHBondContact O-N 3.4Å

Retrieved 138 of 138 residues in 30.7 ms (Link to these results)