A0A077Z5J4_TRITR Loading...

Lactoylglutathione lyase

Catalyzes the conversion of hemimercaptal, formed from methylglyoxal and glutathione, to S-lactoylglutathione.

AlphaFold DB , UniProt , Accession A0A077Z5J4, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 177 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M46.8Very low71.9Confident239 Ų239134.9 Ų134.9100%1.17776%0.757SS**  0120.70-65.3-140.9-71.200106.2E3M1-E3 PolarHBondContact O-N 2.86Å
2A61.1Low73.9Confident100 Ų100134.5 Ų134.583%0.82675%0.745SS**  trans-61.5128.8173.800000107.8C4A2-C4 PolarHBondContact O-N 2.79Å
3E59Low75.6Confident179 Ų179135.5 Ų135.584%0.83674%0.741SS**  trans-55.2132.2171.3-76.1178.3152.500108.1M1 I5M1-E3 PolarHBondContact O-N 2.86Å; E3-I5 PolarHBondContact O-N 3.13Å
4C66.2Low77.1Confident88 Ų88130.3 Ų130.360%0.59572%0.715SS**  trans-58.9113175.9-172.70000107.6A2 Q6 C7A2-C4 PolarHBondContact O-N 2.79Å; C4-Q6 PolarHBondContact O-N 2.67Å; C4-Q6 PolarHBondContact SG-O 2.84Å; C4-C7 PolarHBondContact O-SG 2.9Å
5I75.6Confident78.3Confident177 Ų177131.5 Ų131.591%0.90871%0.71SS**SBendtrans-66.8-20.9-176.8-62.7175000110.7E3E3-I5 PolarHBondContact O-N 3.13Å
6Q68.1Low79.4Confident132 Ų132127.3 Ų127.362%0.61771%0.707SS**  trans-132.494.7-177.4-165.1162.5-0.600111.4C4C4-Q6 PolarHBondContact O-N 2.67Å; C4-Q6 PolarHBondContact SG-O 2.84Å
7C68.4Low80.5Confident111 Ų111129.5 Ų129.575%0.7571%0.708SS**  trans-96.6-4.5-177.3-61.60000114.3C4C4-C7 PolarHBondContact O-SG 2.9Å
8H80Confident81.4Confident133 Ų133127.4 Ų127.462%0.61669%0.691SS**SBendtrans-105138.8-177.860.985.5000111.4
9A83.9Confident82.3Confident81 Ų81128.1 Ų128.167%0.66969%0.687SS**PPolyproline II helixtrans-61.7150.2169.700000109.9
10P88.7Confident83.1Confident106 Ų106122.8 Ų122.869%0.68866%0.658SS**PPolyproline II helixtrans-58.1144169.4-21.733000111.3
11E93.4Very high83.8Confident138 Ų138120.4 Ų120.465%0.64564%0.643SS**PPolyproline II helixtrans-72146.7177.2-57.3-138.9-171.400111.3E13 T14E11-E13 PolarHBondContact O-N 2.98Å; E11-T14 PolarHBondContact O-N 2.69Å; E11-T14 PolarHBondContact O-OG1 3.23Å
12E95.5Very high86.3Confident130 Ų130110.8 Ų110.861%0.60760%0.597SS**G310 helixtrans-61.5-29.5-173.8-177.366.9-16900111.7T14 K15E12-T14 PolarHBondContact O-N 3.2Å; E12-K15 VanDerWaalsContact CD-CD 3.48Å; E12-K15 WeakPolarHBondContact O-CB 3.43Å; E12-K15 PolarHBondContact O-N 3.44Å; E12-K15 WeakPolarHBondContact OE1-CD 3.12Å; E12-K15 IonicContact OE1-NZ 2.71Å; E12-K15 PolarHBondContact OE1-NZ 3.05Å; E12-K15 WeakPolarHBondContact OE2-CD 3.24Å; E12-K15 IonicContact OE2-NZ 3.35Å; E12-K15 PolarHBondContact OE2-NZ 2.68Å
13E96.4Very high88.1Confident148 Ų148109.2 Ų109.269%0.69257%0.574SS**G310 helixtrans-63.2-23.2176.6-66.678.2-177.100113E11E11-E13 PolarHBondContact O-N 2.98Å
14T95.9Very high90Very high62 Ų62101.1 Ų101.138%0.3854%0.536SS..G310 helixtrans-91.9-0.9177.367.90000112.7E11 E12 G16 F17E11-T14 PolarHBondContact O-N 2.69Å; E11-T14 PolarHBondContact O-OG1 3.23Å; E12-T14 PolarHBondContact O-N 3.2Å; T14-G16 PolarHBondContact O-N 3.16Å; T14-F17 VanDerWaalsContact O-CB 3.31Å; T14-F17 WeakPolarHBondContact O-CB 3.44Å; T14-F17 PolarHBondContact O-N 3.47Å
15K95.3Very high91.6Very high148 Ų148102.6 Ų102.664%0.64353%0.529SS*.THydrogen-bonded Turntrans-62.4124.8179.3-172173.5-178171.40110.3E12E12-K15 VanDerWaalsContact CD-CD 3.48Å; E12-K15 WeakPolarHBondContact O-CB 3.43Å; E12-K15 PolarHBondContact O-N 3.44Å; E12-K15 WeakPolarHBondContact OE1-CD 3.12Å; E12-K15 IonicContact OE1-NZ 2.71Å; E12-K15 PolarHBondContact OE1-NZ 3.05Å; E12-K15 WeakPolarHBondContact OE2-CD 3.24Å; E12-K15 IonicContact OE2-NZ 3.35Å; E12-K15 PolarHBondContact OE2-NZ 2.68Å
16G95.6Very high92.7Very high64 Ų6494.1 Ų94.166%0.6649%0.486SS*.THydrogen-bonded Turntrans95.4-7.2-176.200000114.1T14 F18T14-G16 PolarHBondContact O-N 3.16Å; G16-F18 WeakPolarHBondContact O-CD1 3.2Å
17F97.8Very high94.2Very high166 Ų16690.1 Ų90.173%0.72847%0.467SS*.  trans-66.8146.1167.6-73.519.1000109.6T14T14-F17 VanDerWaalsContact O-CB 3.31Å; T14-F17 WeakPolarHBondContact O-CB 3.44Å; T14-F17 PolarHBondContact O-N 3.47Å
18F97.4Very high95.6Very high91 Ų9186.6 Ų86.640%0.39944%0.44SS..  trans-149.6154.3174.760.5-85.8000110.9G16 Q20 K83G16-F18 WeakPolarHBondContact O-CD1 3.2Å; F18-Q20 HydrophobicContact CD2-CB 3.97Å; F18-Q20 HydrophobicContact CD2-CG 4.42Å; F18-Q20 HydrophobicContact CE2-CB 3.62Å; F18-Q20 HydrophobicContact CE2-CG 3.6Å; F18-Q20 HydrophobicContact CZ-CB 4.45Å; F18-Q20 HydrophobicContact CZ-CG 4.24Å; F18-Q20 PolarHBondContact O-N 3Å; F18-Q20 VanDerWaalsContact O-N 3.1Å; F18-K83 HydrophobicContact CB-CG 4.31Å; F18-K83 HydrophobicContact CD2-CG 3.73Å; F18-K83 HydrophobicContact CE2-CG 4.41Å; F18-K83 HydrophobicContact CG-CG 4.25Å
19F98.3Very high96.5Very high140 Ų14080.8 Ų80.861%0.61441%0.414SS*.  trans-74.2101.1174.2-170.2-93.4000109.7Q21 T22 A84F19-Q21 WeakPolarHBondContact CZ-O 3.46Å; F19-T22 WeakPolarHBondContact CE1-OG1 3.31Å; F19-T22 WeakPolarHBondContact CZ-OG1 3.44Å; F19-A84 PolarHBondContact O-N 3.36Å
20Q98.6Very high97.2Very high22 Ų2285 Ų8510%0.10341%0.413CS..  trans-87.1-47.8-171.8-167.4-69.5-37.600111.7F18 A79 M80 R82 A84 T85F18-Q20 HydrophobicContact CD2-CB 3.97Å; F18-Q20 HydrophobicContact CD2-CG 4.42Å; F18-Q20 HydrophobicContact CE2-CB 3.62Å; F18-Q20 HydrophobicContact CE2-CG 3.6Å; F18-Q20 HydrophobicContact CZ-CB 4.45Å; F18-Q20 HydrophobicContact CZ-CG 4.24Å; F18-Q20 PolarHBondContact O-N 3Å; F18-Q20 VanDerWaalsContact O-N 3.1Å; Q20-A79 PolarHBondContact NE2-O 3.06Å; Q20-M80 WeakPolarHBondContact CG-O 3.41Å; Q20-R82 WeakPolarHBondContact CG-O 3.37Å; Q20-R82 PolarHBondContact NE2-O 2.96Å; Q20-A84 PolarHBondContact O-N 3.38Å; Q20-T85 PolarHBondContact NE2-OG1 2.86Å; Q20-T85 PolarHBondContact O-N 3.13Å; Q20-T85 PolarHBondContact O-OG1 2.98Å
21Q98.7Very high97.7Very high73 Ų7382 Ų8234%0.34140%0.397SS..EExtended strand (participates in β ladder)trans-141152.5-172.355.4-161.3-64.900114.1F19 T85 E87F19-Q21 WeakPolarHBondContact CZ-O 3.46Å; Q21-T85 VanDerWaalsContact CA-O 3.27Å; Q21-T85 WeakPolarHBondContact CA-O 3.28Å; Q21-T85 WeakPolarHBondContact CB-OG1 3.23Å; Q21-E87 PolarHBondContact OE1-OE2 3.21Å
22T98.9Very high97.9Very high37 Ų3775.4 Ų75.423%0.22737%0.366CS..EExtended strand (participates in β ladder)trans-113.1134.7153.9-61.20000107.8F19 T85 L86 E87 I115F19-T22 WeakPolarHBondContact CE1-OG1 3.31Å; F19-T22 WeakPolarHBondContact CZ-OG1 3.44Å; T22-T85 PolarHBondContact N-O 3.26Å; T22-L86 WeakPolarHBondContact O-CA 3.29Å; T22-L86 WeakPolarHBondContact O-CD1 3.46Å; T22-E87 PolarHBondContact O-N 3.06Å; T22-I115 HydrophobicContact CG2-CG2 4.06Å
23M98.8Very high98.1Very high68 Ų6870.6 Ų70.634%0.33535%0.345SS..EExtended strand (participates in β ladder)trans-104.3131.3179.1-171.4-81.3-122.500111R25 E87 T89M23-R25 HydrophobicContact CE-CG 4.11Å; M23-R25 HydrophobicContact SD-CG 4.13Å; M23-E87 CarbonylContact C-O 3.55Å; M23-E87 VanDerWaalsContact CA-O 3.27Å; M23-E87 WeakPolarHBondContact CA-O 3.36Å; M23-E87 HydrophobicContact CB-CB 4.17Å; M23-E87 HydrophobicContact CB-CG 4.47Å; M23-E87 VanDerWaalsContact CB-OE2 3.26Å; M23-E87 WeakPolarHBondContact CB-OE2 3.38Å; M23-E87 HydrophobicContact CG-CB 4.14Å; M23-E87 HydrophobicContact CG-CG 3.94Å; M23-E87 WeakPolarHBondContact CG-OE2 3.39Å; M23-T89 HydrophobicContact CE-CG2 4.13Å; M23-T89 WeakPolarHBondContact CE-OG1 3.22Å; M23-T89 PolarHBondContact SD-OG1 3.09Å
24L98.9Very high98.2Very high8 Ų866.9 Ų66.94%0.04233%0.331CS..EExtended strand (participates in β ladder)trans-125.6137.4169.5-61.8179000109.5L86 E87 L88 T89 F112 Y157L24-L86 HydrophobicContact CD1-CD1 3.94Å; L24-L86 HydrophobicContact CG-CD1 4.01Å; L24-E87 PolarHBondContact N-O 3.08Å; L24-L88 HydrophobicContact CB-CD2 4.39Å; L24-L88 CarbonylContact O-C 3.55Å; L24-L88 WeakPolarHBondContact O-CA 3.25Å; L24-T89 PolarHBondContact O-N 2.82Å; L24-F112 HydrophobicContact CD2-CD1 4.48Å; L24-F112 HydrophobicContact CD2-CE1 3.96Å; L24-F112 HydrophobicContact CD2-CE2 4.43Å; L24-F112 HydrophobicContact CD2-CZ 3.93Å; L24-Y157 HydrophobicContact CB-CD2 4.47Å; L24-Y157 HydrophobicContact CB-CE2 4.11Å; L24-Y157 HydrophobicContact CD1-CD2 4.02Å; L24-Y157 HydrophobicContact CD1-CE2 4.46Å; L24-Y157 HydrophobicContact CD1-CG 4.04Å; L24-Y157 HydrophobicContact CD2-CD1 4.08Å; L24-Y157 HydrophobicContact CD2-CE1 3.99Å; L24-Y157 HydrophobicContact CD2-CG 4.42Å
25R98.9Very high98.3Very high119 Ų11964.9 Ų64.945%0.44932%0.316SS..EExtended strand (participates in β ladder)trans-80.5135.2169-70.3-179.5175.9731.6109.6M23 T89 Y102 Y157M23-R25 HydrophobicContact CE-CG 4.11Å; M23-R25 HydrophobicContact SD-CG 4.13Å; R25-T89 CarbonylContact C-O 3.51Å; R25-T89 VanDerWaalsContact CA-O 3.31Å; R25-T89 WeakPolarHBondContact CA-O 3.36Å; R25-T89 HydrophobicContact CG-CG2 4.36Å; R25-Y102 HydrophobicContact CB-CD1 3.75Å; R25-Y102 HydrophobicContact CB-CD2 4.09Å; R25-Y102 HydrophobicContact CB-CE1 3.49Å; R25-Y102 VanDerWaalsContact CB-CE1 3.49Å; R25-Y102 HydrophobicContact CB-CE2 3.85Å; R25-Y102 HydrophobicContact CB-CG 4.04Å; R25-Y102 HydrophobicContact CG-CE1 4.14Å; R25-Y102 WeakPolarHBondContact O-CD2 3.21Å; R25-Y157 WeakPolarHBondContact O-CE2 3.42Å; R25-Y157 PolarHBondContact O-OH 3.2Å
26V98.9Very high98.5Very high0 Ų057.8 Ų57.80%029%0.286CS..  trans-122.1140-179-64.40000111.6S32 L88 T89 H90 Y102 D155V26-S32 WeakPolarHBondContact CB-OG 3.33Å; V26-L88 HydrophobicContact CG1-CB 4.01Å; V26-L88 HydrophobicContact CG1-CD1 4.46Å; V26-L88 HydrophobicContact CG1-CD2 3.81Å; V26-L88 HydrophobicContact CG1-CG 4.31Å; V26-L88 HydrophobicContact CG2-CB 3.97Å; V26-T89 PolarHBondContact N-O 3.22Å; V26-H90 HydrophobicContact CG2-CB 4.35Å; V26-Y102 WeakPolarHBondContact O-CE2 3.26Å; V26-D155 WeakPolarHBondContact CA-OD2 3.34Å; V26-D155 WeakPolarHBondContact CB-OD2 3.3Å
27K98.8Very high98.6Very high48 Ų4856.6 Ų56.621%0.20927%0.267CS..SBendtrans-74.8-51.9-176175.5179.918068.40111.9T94 E95 D97 Q100 Y102 D155K27-T94 WeakPolarHBondContact CE-O 3.14Å; K27-T94 WeakPolarHBondContact CG-O 3.43Å; K27-T94 PolarHBondContact NZ-O 2.8Å; K27-T94 CarbonylContact O-C 3.56Å; K27-T94 PolarHBondContact O-OG1 2.81Å; K27-E95 WeakPolarHBondContact O-CA 3.39Å; K27-E95 WeakPolarHBondContact O-CB 3.31Å; K27-E95 PolarHBondContact O-N 3.47Å; K27-E95 VanDerWaalsContact O-N 3.09Å; K27-D97 PolarHBondContact NZ-O 3.12Å; K27-Q100 WeakPolarHBondContact CE-O 3.31Å; K27-Q100 PolarHBondContact NZ-O 3.15Å; K27-Y102 HydrophobicContact CB-CD2 4.37Å; K27-Y102 HydrophobicContact CB-CE2 4.34Å; K27-D155 WeakPolarHBondContact CB-OD1 3.36Å; K27-D155 PolarHBondContact N-OD1 3.38Å; K27-D155 PolarHBondContact N-OD2 3.03Å
28D98.8Very high98.6Very high37 Ų3755 Ų5520%0.19826%0.26CS..  trans-122.2107.8176.5-172.9-26.1000109.3R30 A31 S32 E95D28-R30 PolarHBondContact O-N 3.38Å; D28-R30 VanDerWaalsContact O-N 3.15Å; D28-R30 VanDerWaalsContact OD1-CB 3.27Å; D28-R30 WeakPolarHBondContact OD1-CB 3.4Å; D28-R30 IonicContact OD1-CZ 3.9Å; D28-R30 PolarHBondContact OD1-N 3.41Å; D28-R30 IonicContact OD1-NE 3.12Å; D28-R30 PolarHBondContact OD1-NE 3.18Å; D28-R30 VanDerWaalsContact OD1-NE 3.12Å; D28-R30 IonicContact OD1-NH2 3.75Å; D28-R30 IonicContact OD2-CZ 3.59Å; D28-R30 IonicContact OD2-NE 3.48Å; D28-R30 PolarHBondContact OD2-NE 2.97Å; D28-R30 IonicContact OD2-NH2 2.84Å; D28-R30 PolarHBondContact OD2-NH2 3.42Å; D28-A31 HydrophobicContact CB-CB 4.22Å; D28-A31 PolarHBondContact O-N 3.34Å; D28-A31 VanDerWaalsContact O-N 3.16Å; D28-S32 PolarHBondContact O-N 3.05Å; D28-S32 VanDerWaalsContact O-N 3.11Å; D28-S32 PolarHBondContact O-OG 3.1Å; D28-E95 HydrophobicContact CB-CB 3.78Å
29P98.7Very high98.7Very high10 Ų1051.5 Ų51.57%0.06525%0.246CC..Hα-helixtrans-63.3-24.4-176.727.6-35.8000112.3V33 Y58 H90P29-V33 VanDerWaalsContact O-CB 3.23Å; P29-V33 WeakPolarHBondContact O-CB 3.42Å; P29-V33 WeakPolarHBondContact O-CG2 3.36Å; P29-V33 PolarHBondContact O-N 2.71Å; P29-Y58 HydrophobicContact CB-CD2 4.05Å; P29-Y58 HydrophobicContact CB-CE1 4.43Å; P29-Y58 HydrophobicContact CB-CE2 3.46Å; P29-Y58 VanDerWaalsContact CB-CE2 3.46Å; P29-Y58 HydrophobicContact CG-CE2 4.17Å; P29-H90 HydrophobicContact CB-CB 4.15Å; P29-H90 HydrophobicContact CG-CB 4.15Å
30R98.6Very high98.7Very high169 Ų16945.5 Ų45.564%0.63822%0.22SC*.Hα-helixtrans-68.7-45.8177.4-60.4168.7-65.6-170.51.5110.4D28 D34D28-R30 PolarHBondContact O-N 3.38Å; D28-R30 VanDerWaalsContact O-N 3.15Å; D28-R30 VanDerWaalsContact OD1-CB 3.27Å; D28-R30 WeakPolarHBondContact OD1-CB 3.4Å; D28-R30 IonicContact OD1-CZ 3.9Å; D28-R30 PolarHBondContact OD1-N 3.41Å; D28-R30 IonicContact OD1-NE 3.12Å; D28-R30 PolarHBondContact OD1-NE 3.18Å; D28-R30 VanDerWaalsContact OD1-NE 3.12Å; D28-R30 IonicContact OD1-NH2 3.75Å; D28-R30 IonicContact OD2-CZ 3.59Å; D28-R30 IonicContact OD2-NE 3.48Å; D28-R30 PolarHBondContact OD2-NE 2.97Å; D28-R30 IonicContact OD2-NH2 2.84Å; D28-R30 PolarHBondContact OD2-NH2 3.42Å; R30-D34 WeakPolarHBondContact O-CB 3.41Å; R30-D34 PolarHBondContact O-N 3.43Å
31A98.6Very high98.7Very high43 Ų4346.7 Ų46.736%0.35524%0.238SC..Hα-helixtrans-63-44.817700000110.8D28 F35 P154D28-A31 HydrophobicContact CB-CB 4.22Å; D28-A31 PolarHBondContact O-N 3.34Å; D28-A31 VanDerWaalsContact O-N 3.16Å; A31-F35 WeakPolarHBondContact O-CB 3.42Å; A31-F35 PolarHBondContact O-N 3.31Å; A31-P154 HydrophobicContact CB-CB 4.06Å; A31-P154 HydrophobicContact CB-CG 4.22Å
32S98.9Very high98.7Very high0 Ų044 Ų440%023%0.226CC..Hα-helixtrans-69.9-48.6-177.6-48.10000111.8V26 D28 D34 F35 Y36 D155V26-S32 WeakPolarHBondContact CB-OG 3.33Å; D28-S32 PolarHBondContact O-N 3.05Å; D28-S32 VanDerWaalsContact O-N 3.11Å; D28-S32 PolarHBondContact O-OG 3.1Å; S32-D34 VanDerWaalsContact C-N 3.3Å; S32-D34 PolarHBondContact O-N 3.44Å; S32-F35 PolarHBondContact O-N 3.27Å; S32-Y36 WeakPolarHBondContact O-CD2 3.27Å; S32-Y36 PolarHBondContact O-N 2.89Å; S32-D155 PolarHBondContact OG-OD2 3.07Å
33V98.8Very high98.7Very high29 Ų2943.8 Ų43.818%0.17623%0.226CC..Hα-helixtrans-61-39.4176.2173.10000111.2P29 S37 Y58 M60P29-V33 VanDerWaalsContact O-CB 3.23Å; P29-V33 WeakPolarHBondContact O-CB 3.42Å; P29-V33 WeakPolarHBondContact O-CG2 3.36Å; P29-V33 PolarHBondContact O-N 2.71Å; V33-S37 VanDerWaalsContact O-CB 3.23Å; V33-S37 WeakPolarHBondContact O-CB 3.29Å; V33-S37 PolarHBondContact O-N 2.82Å; V33-S37 PolarHBondContact O-OG 2.87Å; V33-Y58 HydrophobicContact CG2-CD1 3.98Å; V33-Y58 HydrophobicContact CG2-CG 4.16Å; V33-M60 HydrophobicContact CG1-CE 4.32Å; V33-M60 HydrophobicContact CG1-SD 4.41Å; V33-M60 HydrophobicContact CG2-SD 4.29Å
34D98.7Very high98.7Very high71 Ų7143.6 Ų43.638%0.3823%0.226SC..Hα-helixtrans-62.1-46.1175.4-167.178.6000111.8R30 S32 S37 K38R30-D34 WeakPolarHBondContact O-CB 3.41Å; R30-D34 PolarHBondContact O-N 3.43Å; S32-D34 VanDerWaalsContact C-N 3.3Å; S32-D34 PolarHBondContact O-N 3.44Å; D34-S37 PolarHBondContact O-N 2.88Å; D34-S37 PolarHBondContact O-OG 3.27Å; D34-K38 VanDerWaalsContact O-CB 3.31Å; D34-K38 WeakPolarHBondContact O-CB 3.39Å; D34-K38 PolarHBondContact O-N 2.66Å; D34-K38 WeakPolarHBondContact OD1-CD 3.37Å; D34-K38 WeakPolarHBondContact OD1-CE 3.29Å; D34-K38 IonicContact OD1-NZ 2.63Å; D34-K38 PolarHBondContact OD1-NZ 2.74Å; D34-K38 IonicContact OD2-NZ 3.98Å
35F98.9Very high98.6Very high19 Ų1943.2 Ų43.28%0.08322%0.224CC..Iπ-helixtrans-61.2-55.2176.6178.3-92000111.7A31 S32 S37 V39 L40 V134 I151 Q152 D153 P154 I159A31-F35 WeakPolarHBondContact O-CB 3.42Å; A31-F35 PolarHBondContact O-N 3.31Å; S32-F35 PolarHBondContact O-N 3.27Å; F35-S37 PolarHBondContact O-N 2.89Å; F35-V39 HydrophobicContact CD2-CB 4.03Å; F35-V39 HydrophobicContact CD2-CG1 4.36Å; F35-V39 HydrophobicContact CD2-CG2 3.81Å; F35-V39 HydrophobicContact CE2-CB 4.17Å; F35-V39 HydrophobicContact CE2-CG1 4Å; F35-V39 HydrophobicContact CE2-CG2 4.24Å; F35-V39 HydrophobicContact CG-CB 4.41Å; F35-V39 HydrophobicContact CG-CG2 4.41Å; F35-V39 HydrophobicContact CZ-CG1 4.38Å; F35-V39 WeakPolarHBondContact O-CA 3.4Å; F35-V39 WeakPolarHBondContact O-CB 3.46Å; F35-V39 PolarHBondContact O-N 3.1Å; F35-L40 HydrophobicContact CD1-CD1 4.24Å; F35-L40 HydrophobicContact CE1-CD1 3.6Å; F35-L40 HydrophobicContact CE1-CG 4.07Å; F35-L40 HydrophobicContact CZ-CD1 4.35Å; F35-L40 PolarHBondContact O-N 3.47Å; F35-L40 VanDerWaalsContact O-N 3.16Å; F35-V134 HydrophobicContact CE2-CG1 4.19Å; F35-V134 HydrophobicContact CE2-CG2 4.32Å; F35-I151 HydrophobicContact CZ-CD1 4.06Å; F35-Q152 WeakPolarHBondContact CZ-O 3.14Å; F35-D153 HydrophobicContact CD1-CB 3.97Å; F35-D153 HydrophobicContact CE1-CB 3.71Å; F35-D153 HydrophobicContact CZ-CB 4.26Å; F35-P154 HydrophobicContact CB-CG 3.73Å; F35-P154 HydrophobicContact CD2-CG 4.46Å; F35-P154 HydrophobicContact CG-CG 4.1Å; F35-I159 HydrophobicContact CE1-CD1 3.76Å; F35-I159 HydrophobicContact CZ-CD1 4.34Å
36Y98.9Very high98.6Very high0 Ų038 Ų380%021%0.205CC..Iπ-helixtrans-63.3-32.4-177.5-74.8-70.6000112.3S32 L40 G41 M42 L86 L88 I115 D153 I159S32-Y36 WeakPolarHBondContact O-CD2 3.27Å; S32-Y36 PolarHBondContact O-N 2.89Å; Y36-L40 HydrophobicContact CD1-CD1 3.68Å; Y36-L40 HydrophobicContact CE1-CD1 3.9Å; Y36-L40 CarbonylContact O-C 3.59Å; Y36-L40 WeakPolarHBondContact O-CB 3.08Å; Y36-G41 PolarHBondContact O-N 2.82Å; Y36-M42 HydrophobicContact CD1-CE 4.29Å; Y36-M42 HydrophobicContact CD1-SD 3.84Å; Y36-M42 HydrophobicContact CG-SD 4.42Å; Y36-M42 WeakPolarHBondContact O-CB 3.48Å; Y36-M42 PolarHBondContact O-N 2.99Å; Y36-L86 HydrophobicContact CD1-CD2 3.74Å; Y36-L86 HydrophobicContact CD2-CD2 4.33Å; Y36-L86 HydrophobicContact CE1-CD2 3.32Å; Y36-L86 HydrophobicContact CE2-CD2 3.97Å; Y36-L86 HydrophobicContact CG-CD2 4.25Å; Y36-L86 VanDerWaalsContact CZ-CD2 3.44Å; Y36-L88 HydrophobicContact CD2-CD1 3.61Å; Y36-L88 HydrophobicContact CD2-CD2 4.29Å; Y36-L88 HydrophobicContact CE2-CD1 3.95Å; Y36-L88 HydrophobicContact CE2-CD2 3.82Å; Y36-I115 HydrophobicContact CE1-CD1 4.17Å; Y36-D153 HydrophobicContact CE2-CB 4.44Å; Y36-D153 PolarHBondContact OH-OD2 3.31Å; Y36-D153 VanDerWaalsContact OH-OD2 3.09Å; Y36-I159 HydrophobicContact CE1-CD1 3.85Å
37S98.5Very high98.5Very high39 Ų3942.3 Ų42.327%0.27323%0.225SC..Iπ-helixtrans-81.2-60.2176.462.70000113.7V33 D34 F35 G41 M42V33-S37 VanDerWaalsContact O-CB 3.23Å; V33-S37 WeakPolarHBondContact O-CB 3.29Å; V33-S37 PolarHBondContact O-N 2.82Å; V33-S37 PolarHBondContact O-OG 2.87Å; D34-S37 PolarHBondContact O-N 2.88Å; D34-S37 PolarHBondContact O-OG 3.27Å; F35-S37 PolarHBondContact O-N 2.89Å; S37-G41 WeakPolarHBondContact O-CA 3.41Å; S37-G41 PolarHBondContact O-N 2.91Å; S37-M42 VanDerWaalsContact CA-O 3.22Å; S37-M42 WeakPolarHBondContact CA-O 3.37Å; S37-M42 WeakPolarHBondContact CB-O 3.37Å
38K98.1Very high98.4Very high133 Ų13342.4 Ų42.458%0.57823%0.227SC*.Iπ-helixtrans-76.1-39.2-173.4-63.5-174.3-176.31570112.7D34 R128D34-K38 VanDerWaalsContact O-CB 3.31Å; D34-K38 WeakPolarHBondContact O-CB 3.39Å; D34-K38 PolarHBondContact O-N 2.66Å; D34-K38 WeakPolarHBondContact OD1-CD 3.37Å; D34-K38 WeakPolarHBondContact OD1-CE 3.29Å; D34-K38 IonicContact OD1-NZ 2.63Å; D34-K38 PolarHBondContact OD1-NZ 2.74Å; D34-K38 IonicContact OD2-NZ 3.98Å; K38-R128 PolarHBondContact O-NH2 3.39Å
39V98.7Very high98.4Very high17 Ų1743.6 Ų43.610%0.10324%0.238CC..Iπ-helixtrans-81.9-49.4-179.5-176.80000110.1F35 R128 F129 L132 V134F35-V39 HydrophobicContact CD2-CB 4.03Å; F35-V39 HydrophobicContact CD2-CG1 4.36Å; F35-V39 HydrophobicContact CD2-CG2 3.81Å; F35-V39 HydrophobicContact CE2-CB 4.17Å; F35-V39 HydrophobicContact CE2-CG1 4Å; F35-V39 HydrophobicContact CE2-CG2 4.24Å; F35-V39 HydrophobicContact CG-CB 4.41Å; F35-V39 HydrophobicContact CG-CG2 4.41Å; F35-V39 HydrophobicContact CZ-CG1 4.38Å; F35-V39 WeakPolarHBondContact O-CA 3.4Å; F35-V39 WeakPolarHBondContact O-CB 3.46Å; F35-V39 PolarHBondContact O-N 3.1Å; V39-R128 PolarHBondContact O-NH1 2.93Å; V39-F129 HydrophobicContact CG1-CD1 3.73Å; V39-F129 HydrophobicContact CG1-CE1 3.93Å; V39-L132 HydrophobicContact CG1-CD1 4.44Å; V39-L132 HydrophobicContact CG2-CD1 4.37Å; V39-V134 HydrophobicContact CG1-CG2 3.57Å; V39-V134 HydrophobicContact CG2-CG2 4.38Å
40L98.8Very high98.4Very high13 Ų1346 Ų467%0.06825%0.247CC..THydrogen-bonded Turntrans-96.2-10.5-173-67.1178.1000115F35 Y36 M42 Y62 F129 I151 I159F35-L40 HydrophobicContact CD1-CD1 4.24Å; F35-L40 HydrophobicContact CE1-CD1 3.6Å; F35-L40 HydrophobicContact CE1-CG 4.07Å; F35-L40 HydrophobicContact CZ-CD1 4.35Å; F35-L40 PolarHBondContact O-N 3.47Å; F35-L40 VanDerWaalsContact O-N 3.16Å; Y36-L40 HydrophobicContact CD1-CD1 3.68Å; Y36-L40 HydrophobicContact CE1-CD1 3.9Å; Y36-L40 CarbonylContact O-C 3.59Å; Y36-L40 WeakPolarHBondContact O-CB 3.08Å; L40-M42 VanDerWaalsContact C-N 3.33Å; L40-Y62 WeakPolarHBondContact O-CE1 3.31Å; L40-Y62 PolarHBondContact O-OH 3.21Å; L40-F129 HydrophobicContact CD2-CE1 4.06Å; L40-F129 HydrophobicContact CD2-CZ 3.89Å; L40-I151 HydrophobicContact CD2-CD1 4.05Å; L40-I159 HydrophobicContact CD1-CD1 3.7Å
41G98.5Very high98.4Very high47 Ų4742.3 Ų42.349%0.48525%0.245SC..  trans76.718.217700000114.1Y36 S37Y36-G41 PolarHBondContact O-N 2.82Å; S37-G41 WeakPolarHBondContact O-CA 3.41Å; S37-G41 PolarHBondContact O-N 2.91Å
42M98.7Very high98.3Very high17 Ų1749.5 Ų49.58%0.08427%0.272CS..  trans-78156.4172.6-61.1-177.4179.600111.1Y36 S37 L40 M60 Y62 I117Y36-M42 HydrophobicContact CD1-CE 4.29Å; Y36-M42 HydrophobicContact CD1-SD 3.84Å; Y36-M42 HydrophobicContact CG-SD 4.42Å; Y36-M42 WeakPolarHBondContact O-CB 3.48Å; Y36-M42 PolarHBondContact O-N 2.99Å; S37-M42 VanDerWaalsContact CA-O 3.22Å; S37-M42 WeakPolarHBondContact CA-O 3.37Å; S37-M42 WeakPolarHBondContact CB-O 3.37Å; L40-M42 VanDerWaalsContact C-N 3.33Å; M42-M60 HydrophobicContact CB-CB 4.35Å; M42-M60 HydrophobicContact CB-CE 4.21Å; M42-M60 HydrophobicContact SD-CB 4.08Å; M42-Y62 HydrophobicContact CE-CD2 4.47Å; M42-Y62 HydrophobicContact CE-CE2 3.71Å; M42-Y62 HydrophobicContact CG-CD1 4.31Å; M42-Y62 HydrophobicContact CG-CD2 4.39Å; M42-Y62 HydrophobicContact CG-CE1 3.9Å; M42-Y62 HydrophobicContact CG-CE2 4Å; M42-I117 HydrophobicContact CE-CD1 3.55Å
43S98.4Very high98.3Very high32 Ų3255.2 Ų55.222%0.22430%0.3CS..EExtended strand (participates in β ladder)trans-102.9142.6173.7-62.10000110.8L45 M60 G61 E63S43-L45 WeakPolarHBondContact O-CD2 3.46Å; S43-L45 PolarHBondContact O-N 3.01Å; S43-M60 WeakPolarHBondContact O-CA 3.17Å; S43-G61 PolarHBondContact N-O 3.11Å; S43-G61 PolarHBondContact O-N 3.29Å; S43-E63 PolarHBondContact OG-O 2.79Å
44L98.2Very high98.3Very high64 Ų6460.6 Ų60.634%0.33532%0.321SS..EExtended strand (participates in β ladder)trans-74.7104.9166177.763.8000109H46 Y58 M60L44-H46 WeakPolarHBondContact CD1-O 3.47Å; L44-Y58 HydrophobicContact CD1-CD1 4.11Å; L44-M60 HydrophobicContact CB-CE 4.28Å; L44-M60 HydrophobicContact CB-SD 3.85Å; L44-M60 HydrophobicContact CD1-SD 3.61Å; L44-M60 HydrophobicContact CG-SD 4.34Å
45L98.1Very high98.3Very high0 Ų059.1 Ų59.10%031%0.311CS..EExtended strand (participates in β ladder)trans-79-44.8-174.7-50.9-172.1000110.8S43 F59 E63 K68 W78 A79 R82 T85S43-L45 WeakPolarHBondContact O-CD2 3.46Å; S43-L45 PolarHBondContact O-N 3.01Å; L45-F59 HydrophobicContact CB-CB 4.47Å; L45-F59 WeakPolarHBondContact CB-O 3.25Å; L45-F59 PolarHBondContact N-O 2.66Å; L45-E63 HydrophobicContact CD1-CG 4.13Å; L45-E63 HydrophobicContact CD2-CB 3.73Å; L45-E63 HydrophobicContact CD2-CG 4.19Å; L45-K68 WeakPolarHBondContact O-CD 3.46Å; L45-K68 WeakPolarHBondContact O-CE 3.49Å; L45-K68 PolarHBondContact O-NZ 3.19Å; L45-W78 HydrophobicContact CB-CZ3 3.97Å; L45-W78 HydrophobicContact CD2-CH2 4.06Å; L45-W78 HydrophobicContact CD2-CZ3 4.22Å; L45-A79 HydrophobicContact CB-CB 4.25Å; L45-R82 HydrophobicContact CD1-CB 4.47Å; L45-R82 HydrophobicContact CD1-CG 4.18Å; L45-T85 HydrophobicContact CD1-CG2 3.94Å
46H97.5Very high98.3Very high11 Ų1158.5 Ų58.55%0.05131%0.309CS..EExtended strand (participates in β ladder)trans-156.8151.3-179.2-162.154000111L44 M48 F59 T76 A79L44-H46 WeakPolarHBondContact CD1-O 3.47Å; H46-M48 VanDerWaalsContact CD2-CG 3.43Å; H46-M48 WeakPolarHBondContact CD2-CG 3.11Å; H46-F59 HydrophobicContact CB-CB 4.49Å; H46-F59 HydrophobicContact CB-CD2 4.49Å; H46-F59 PolarHBondContact O-N 3.16Å; H46-T76 PolarHBondContact NE2-OG1 2.79Å; H46-A79 HydrophobicContact CB-CB 3.58Å
47Q97.7Very high98.3Very high90 Ų9059.1 Ų59.142%0.42131%0.312SS..EExtended strand (participates in β ladder)trans-126.8131.1173.6178.7-174.9-11.900107.7L57 Y58Q47-L57 CarbonylContact C-O 3.6Å; Q47-L57 VanDerWaalsContact CA-O 3.27Å; Q47-L57 WeakPolarHBondContact CA-O 3.34Å; Q47-Y58 HydrophobicContact CB-CD1 4.31Å; Q47-Y58 VanDerWaalsContact CD-CE1 3.41Å; Q47-Y58 HydrophobicContact CG-CD1 3.87Å; Q47-Y58 HydrophobicContact CG-CE1 3.69Å
48M97.2Very high98.3Very high49 Ų4958.6 Ų58.624%0.24131%0.305CS..EExtended strand (participates in β ladder)trans-122.3143.1176.1-56.7174.274.600108.7H46 F50 S56 L57 F59H46-M48 VanDerWaalsContact CD2-CG 3.43Å; H46-M48 WeakPolarHBondContact CD2-CG 3.11Å; M48-F50 HydrophobicContact CB-CE2 3.75Å; M48-F50 HydrophobicContact CB-CZ 4.25Å; M48-F50 HydrophobicContact CE-CZ 3.89Å; M48-S56 CarbonylContact O-C 3.58Å; M48-S56 WeakPolarHBondContact O-CA 3.44Å; M48-S56 WeakPolarHBondContact O-CB 3.46Å; M48-L57 HydrophobicContact CB-CB 4.31Å; M48-L57 PolarHBondContact N-O 3.41Å; M48-L57 PolarHBondContact O-N 3.47Å; M48-F59 HydrophobicContact CG-CE2 4.37Å; M48-F59 HydrophobicContact SD-CE2 3.75Å; M48-F59 HydrophobicContact SD-CZ 4.48Å
49S97.9Very high98.3Very high62 Ų6252.5 Ų52.543%0.43428%0.278SS..EExtended strand (participates in β ladder)trans-130.1138178.4-63.20000110.1P51 S56S49-P51 WeakPolarHBondContact O-CD 3.33Å; S49-S56 PolarHBondContact OG-OG 2.84Å; S49-S56 VanDerWaalsContact OG-OG 3.05Å
50F98.2Very high98.3Very high61 Ų6151.7 Ų51.727%0.26827%0.273SS..EExtended strand (participates in β ladder)trans-125.684.1-175.8-62-92.9000109.8M48 E52 M53 K54 F55 L57M48-F50 HydrophobicContact CB-CE2 3.75Å; M48-F50 HydrophobicContact CB-CZ 4.25Å; M48-F50 HydrophobicContact CE-CZ 3.89Å; F50-E52 PolarHBondContact O-N 3.21Å; F50-M53 HydrophobicContact CB-CB 4.3Å; F50-M53 HydrophobicContact CB-CE 3.73Å; F50-M53 HydrophobicContact CD1-CE 3.47Å; F50-M53 VanDerWaalsContact CD1-CE 3.47Å; F50-M53 HydrophobicContact CE1-CE 4.31Å; F50-M53 HydrophobicContact CG-CE 3.81Å; F50-M53 CarbonylContact O-C 3.59Å; F50-M53 PolarHBondContact O-N 3.28Å; F50-M53 VanDerWaalsContact O-N 3.13Å; F50-K54 PolarHBondContact O-N 3.28Å; F50-F55 HydrophobicContact CB-CD1 4.22Å; F50-F55 HydrophobicContact CB-CE1 3.93Å; F50-F55 HydrophobicContact CB-CE2 4.24Å; F50-F55 HydrophobicContact CB-CZ 3.92Å; F50-F55 HydrophobicContact CD1-CZ 4.27Å; F50-F55 AromaticContact CD2-CD2 3.79Å; F50-F55 HydrophobicContact CD2-CD2 3.79Å; F50-F55 HydrophobicContact CD2-CE1 4.33Å; F50-F55 AromaticContact CD2-CE2 3.19Å; F50-F55 HydrophobicContact CD2-CE2 3.19Å; F50-F55 AromaticContact CD2-CZ 3.5Å; F50-F55 HydrophobicContact CD2-CZ 3.5Å; F50-F55 HydrophobicContact CE2-CD2 4.46Å; F50-F55 AromaticContact CE2-CE2 3.61Å; F50-F55 HydrophobicContact CE2-CE2 3.61Å; F50-F55 HydrophobicContact CE2-CZ 4.03Å; F50-F55 HydrophobicContact CG-CD2 4.48Å; F50-F55 HydrophobicContact CG-CE1 4.16Å; F50-F55 AromaticContact CG-CE2 3.83Å; F50-F55 HydrophobicContact CG-CE2 3.83Å; F50-F55 AromaticContact CG-CZ 3.64Å; F50-F55 HydrophobicContact CG-CZ 3.64Å; F50-F55 PolarHBondContact N-O 3.45Å; F50-F55 PolarHBondContact O-N 3.49Å; F50-L57 HydrophobicContact CE2-CD1 3.73Å; F50-L57 HydrophobicContact CE2-CG 3.98Å; F50-L57 HydrophobicContact CZ-CD1 4.35Å
51P98.3Very high98.3Very high91 Ų9151.2 Ų51.259%0.59127%0.272SS*.THydrogen-bonded Turntrans-60.9-38.3-170.1-25.734.9000115.5S49 M53 K54 W92S49-P51 WeakPolarHBondContact O-CD 3.33Å; P51-M53 VanDerWaalsContact C-N 3.28Å; P51-M53 PolarHBondContact O-N 3.18Å; P51-K54 PolarHBondContact O-N 3.07Å; P51-W92 VanDerWaalsContact CA-CH2 3.42Å; P51-W92 HydrophobicContact CB-CH2 3.88Å; P51-W92 HydrophobicContact CB-CZ3 4.3Å; P51-W92 HydrophobicContact CG-CH2 4.09Å
52E98Very high98.3Very high195 Ų19554.8 Ų54.891%0.91127%0.271SS*.THydrogen-bonded Turntrans-64.4-35.5178.4-63.9-176.3178.200112F50F50-E52 PolarHBondContact O-N 3.21Å
53M98Very high98.2Very high120 Ų12057.2 Ų57.259%0.59128%0.282SS*.THydrogen-bonded Turntrans-94.2-5.1-179.7-62.9-175.5-73.500113.3F50 P51 F55F50-M53 HydrophobicContact CB-CB 4.3Å; F50-M53 HydrophobicContact CB-CE 3.73Å; F50-M53 HydrophobicContact CD1-CE 3.47Å; F50-M53 VanDerWaalsContact CD1-CE 3.47Å; F50-M53 HydrophobicContact CE1-CE 4.31Å; F50-M53 HydrophobicContact CG-CE 3.81Å; F50-M53 CarbonylContact O-C 3.59Å; F50-M53 PolarHBondContact O-N 3.28Å; F50-M53 VanDerWaalsContact O-N 3.13Å; P51-M53 VanDerWaalsContact C-N 3.28Å; P51-M53 PolarHBondContact O-N 3.18Å; M53-F55 HydrophobicContact CB-CD1 3.53Å; M53-F55 HydrophobicContact CB-CE1 3.4Å; M53-F55 VanDerWaalsContact CB-CE1 3.4Å; M53-F55 HydrophobicContact CE-CE1 3.56Å; M53-F55 HydrophobicContact CE-CZ 3.77Å; M53-F55 HydrophobicContact CG-CE1 4.17Å; M53-F55 PolarHBondContact O-N 3.07Å; M53-F55 HydrophobicContact SD-CE1 3.76Å; M53-F55 HydrophobicContact SD-CZ 4.43Å
54K98.5Very high98.1Very high142 Ų14260.1 Ų60.162%0.61730%0.295SS*.THydrogen-bonded Turntrans54.747.3178-58.7-179.1179.51790114.2F50 P51 W92F50-K54 PolarHBondContact O-N 3.28Å; P51-K54 PolarHBondContact O-N 3.07Å; K54-W92 HydrophobicContact CB-CB 4.3Å; K54-W92 HydrophobicContact CB-CD2 4.15Å; K54-W92 HydrophobicContact CB-CE3 3.85Å; K54-W92 HydrophobicContact CB-CG 4.36Å; K54-W92 HydrophobicContact CG-CE3 4.06Å; K54-W92 WeakPolarHBondContact O-CB 3.15Å; K54-W92 VanDerWaalsContact O-CG 3.26Å; K54-W92 PolarHBondContact O-N 2.98Å
55F98.7Very high97.9Very high39 Ų3960.1 Ų60.117%0.17130%0.298CS..EExtended strand (participates in β ladder)trans-141.6159.2169.373-92.9000112.6F50 M53 L57 H90F50-F55 HydrophobicContact CB-CD1 4.22Å; F50-F55 HydrophobicContact CB-CE1 3.93Å; F50-F55 HydrophobicContact CB-CE2 4.24Å; F50-F55 HydrophobicContact CB-CZ 3.92Å; F50-F55 HydrophobicContact CD1-CZ 4.27Å; F50-F55 AromaticContact CD2-CD2 3.79Å; F50-F55 HydrophobicContact CD2-CD2 3.79Å; F50-F55 HydrophobicContact CD2-CE1 4.33Å; F50-F55 AromaticContact CD2-CE2 3.19Å; F50-F55 HydrophobicContact CD2-CE2 3.19Å; F50-F55 AromaticContact CD2-CZ 3.5Å; F50-F55 HydrophobicContact CD2-CZ 3.5Å; F50-F55 HydrophobicContact CE2-CD2 4.46Å; F50-F55 AromaticContact CE2-CE2 3.61Å; F50-F55 HydrophobicContact CE2-CE2 3.61Å; F50-F55 HydrophobicContact CE2-CZ 4.03Å; F50-F55 HydrophobicContact CG-CD2 4.48Å; F50-F55 HydrophobicContact CG-CE1 4.16Å; F50-F55 AromaticContact CG-CE2 3.83Å; F50-F55 HydrophobicContact CG-CE2 3.83Å; F50-F55 AromaticContact CG-CZ 3.64Å; F50-F55 HydrophobicContact CG-CZ 3.64Å; F50-F55 PolarHBondContact N-O 3.45Å; F50-F55 PolarHBondContact O-N 3.49Å; M53-F55 HydrophobicContact CB-CD1 3.53Å; M53-F55 HydrophobicContact CB-CE1 3.4Å; M53-F55 VanDerWaalsContact CB-CE1 3.4Å; M53-F55 HydrophobicContact CE-CE1 3.56Å; M53-F55 HydrophobicContact CE-CZ 3.77Å; M53-F55 HydrophobicContact CG-CE1 4.17Å; M53-F55 PolarHBondContact O-N 3.07Å; M53-F55 HydrophobicContact SD-CE1 3.76Å; M53-F55 HydrophobicContact SD-CZ 4.43Å; F55-L57 HydrophobicContact CD2-CD2 3.69Å; F55-L57 HydrophobicContact CD2-CG 4.06Å; F55-L57 HydrophobicContact CE2-CD1 4.13Å; F55-L57 HydrophobicContact CE2-CD2 3.67Å; F55-L57 HydrophobicContact CE2-CG 3.8Å; F55-H90 CarbonylContact C-O 3.24Å; F55-H90 WeakPolarHBondContact CA-O 3.36Å; F55-H90 VanDerWaalsContact CB-O 3.27Å; F55-H90 WeakPolarHBondContact CB-O 3.42Å
56S98.9Very high97.8Very high6 Ų667 Ų674%0.04234%0.335CS..EExtended strand (participates in β ladder)trans-127.4148.1172.1-660000110.3M48 S49 H90 W92M48-S56 CarbonylContact O-C 3.58Å; M48-S56 WeakPolarHBondContact O-CA 3.44Å; M48-S56 WeakPolarHBondContact O-CB 3.46Å; S49-S56 PolarHBondContact OG-OG 2.84Å; S49-S56 VanDerWaalsContact OG-OG 3.05Å; S56-H90 PolarHBondContact N-O 3Å; S56-H90 PolarHBondContact O-N 3.32Å; S56-W92 PolarHBondContact OG-NE1 2.78Å
57L98.8Very high97.7Very high13 Ų1369.4 Ų69.47%0.06836%0.356CS..EExtended strand (participates in β ladder)trans-113.8135.4176.8-52.9179.2000109.1Q47 M48 F50 F55 F59 E87 L88 T89Q47-L57 CarbonylContact C-O 3.6Å; Q47-L57 VanDerWaalsContact CA-O 3.27Å; Q47-L57 WeakPolarHBondContact CA-O 3.34Å; M48-L57 HydrophobicContact CB-CB 4.31Å; M48-L57 PolarHBondContact N-O 3.41Å; M48-L57 PolarHBondContact O-N 3.47Å; F50-L57 HydrophobicContact CE2-CD1 3.73Å; F50-L57 HydrophobicContact CE2-CG 3.98Å; F50-L57 HydrophobicContact CZ-CD1 4.35Å; F55-L57 HydrophobicContact CD2-CD2 3.69Å; F55-L57 HydrophobicContact CD2-CG 4.06Å; F55-L57 HydrophobicContact CE2-CD1 4.13Å; F55-L57 HydrophobicContact CE2-CD2 3.67Å; F55-L57 HydrophobicContact CE2-CG 3.8Å; L57-F59 HydrophobicContact CB-CD2 4.35Å; L57-F59 HydrophobicContact CB-CE2 3.7Å; L57-F59 HydrophobicContact CB-CZ 4.34Å; L57-F59 HydrophobicContact CD1-CE2 4.06Å; L57-F59 HydrophobicContact CD1-CZ 4.12Å; L57-E87 VanDerWaalsContact CD1-OE1 3.3Å; L57-E87 WeakPolarHBondContact CD1-OE1 3.29Å; L57-E87 HydrophobicContact CD2-CG 4.35Å; L57-E87 WeakPolarHBondContact CD2-OE1 3.34Å; L57-L88 WeakPolarHBondContact CA-O 3.27Å; L57-T89 HydrophobicContact CD2-CG2 4.04Å; L57-T89 VanDerWaalsContact CD2-OG1 3.29Å; L57-T89 WeakPolarHBondContact CD2-OG1 3.11Å
58Y98.9Very high97.6Very high29 Ų2968.4 Ų68.411%0.11435%0.351CS..EExtended strand (participates in β ladder)trans-123.6109.2175.8-56.8-98.9000108.6P29 V33 L44 Q47 L88 H90P29-Y58 HydrophobicContact CB-CD2 4.05Å; P29-Y58 HydrophobicContact CB-CE1 4.43Å; P29-Y58 HydrophobicContact CB-CE2 3.46Å; P29-Y58 VanDerWaalsContact CB-CE2 3.46Å; P29-Y58 HydrophobicContact CG-CE2 4.17Å; V33-Y58 HydrophobicContact CG2-CD1 3.98Å; V33-Y58 HydrophobicContact CG2-CG 4.16Å; L44-Y58 HydrophobicContact CD1-CD1 4.11Å; Q47-Y58 HydrophobicContact CB-CD1 4.31Å; Q47-Y58 VanDerWaalsContact CD-CE1 3.41Å; Q47-Y58 HydrophobicContact CG-CD1 3.87Å; Q47-Y58 HydrophobicContact CG-CE1 3.69Å; Y58-L88 PolarHBondContact N-O 3.42Å; Y58-L88 PolarHBondContact O-N 3.47Å; Y58-H90 HydrophobicContact CE2-CB 3.93Å
59F98.7Very high97.5Very high4 Ų468 Ų682%0.01835%0.352CS..EExtended strand (participates in β ladder)trans-89.4113.6-179.7-69-90.3000109.5L45 H46 M48 L57 M80 E87L45-F59 HydrophobicContact CB-CB 4.47Å; L45-F59 WeakPolarHBondContact CB-O 3.25Å; L45-F59 PolarHBondContact N-O 2.66Å; H46-F59 HydrophobicContact CB-CB 4.49Å; H46-F59 HydrophobicContact CB-CD2 4.49Å; H46-F59 PolarHBondContact O-N 3.16Å; M48-F59 HydrophobicContact CG-CE2 4.37Å; M48-F59 HydrophobicContact SD-CE2 3.75Å; M48-F59 HydrophobicContact SD-CZ 4.48Å; L57-F59 HydrophobicContact CB-CD2 4.35Å; L57-F59 HydrophobicContact CB-CE2 3.7Å; L57-F59 HydrophobicContact CB-CZ 4.34Å; L57-F59 HydrophobicContact CD1-CE2 4.06Å; L57-F59 HydrophobicContact CD1-CZ 4.12Å; F59-M80 HydrophobicContact CB-CE 4.35Å; F59-M80 HydrophobicContact CD1-CE 3.4Å; F59-M80 HydrophobicContact CD1-SD 4.39Å; F59-M80 HydrophobicContact CD2-CE 3.59Å; F59-M80 HydrophobicContact CE1-CE 3.39Å; F59-M80 HydrophobicContact CE1-SD 3.82Å; F59-M80 HydrophobicContact CE2-CE 3.59Å; F59-M80 HydrophobicContact CE2-SD 4.34Å; F59-M80 HydrophobicContact CG-CE 3.49Å; F59-M80 VanDerWaalsContact CG-CE 3.49Å; F59-M80 HydrophobicContact CZ-CE 3.49Å; F59-M80 VanDerWaalsContact CZ-CE 3.49Å; F59-M80 HydrophobicContact CZ-SD 3.8Å; F59-E87 HydrophobicContact CD1-CB 4.03Å; F59-E87 HydrophobicContact CD1-CG 4.29Å; F59-E87 HydrophobicContact CE1-CB 3.74Å; F59-E87 HydrophobicContact CE1-CG 3.7Å; F59-E87 HydrophobicContact CE2-CG 4.47Å; F59-E87 HydrophobicContact CZ-CB 4.37Å; F59-E87 HydrophobicContact CZ-CG 3.81Å
60M98.7Very high97.4Very high0 Ų075.3 Ų75.30%038%0.376CS..EExtended strand (participates in β ladder)trans-104.3148.9178.5-54.7-59.9-66.700110.5V33 M42 S43 L44 T85 L86 L88V33-M60 HydrophobicContact CG1-CE 4.32Å; V33-M60 HydrophobicContact CG1-SD 4.41Å; V33-M60 HydrophobicContact CG2-SD 4.29Å; M42-M60 HydrophobicContact CB-CB 4.35Å; M42-M60 HydrophobicContact CB-CE 4.21Å; M42-M60 HydrophobicContact SD-CB 4.08Å; S43-M60 WeakPolarHBondContact O-CA 3.17Å; L44-M60 HydrophobicContact CB-CE 4.28Å; L44-M60 HydrophobicContact CB-SD 3.85Å; L44-M60 HydrophobicContact CD1-SD 3.61Å; L44-M60 HydrophobicContact CG-SD 4.34Å; M60-T85 CarbonylContact O-C 3.49Å; M60-T85 WeakPolarHBondContact O-CA 3.48Å; M60-L86 HydrophobicContact CB-CB 4.32Å; M60-L86 PolarHBondContact N-O 3.12Å; M60-L86 PolarHBondContact O-N 2.97Å; M60-L88 HydrophobicContact CG-CD1 3.82Å; M60-L88 HydrophobicContact CG-CG 4.26Å
61G98.4Very high97.3Very high4 Ų476.2 Ų76.24%0.04138%0.383CS..EExtended strand (participates in β ladder)trans-173.7170.217200000113.9S43 E63S43-G61 PolarHBondContact N-O 3.11Å; S43-G61 PolarHBondContact O-N 3.29Å; G61-E63 PolarHBondContact O-N 3.41Å
62Y98.4Very high97Very high121 Ų12178.7 Ų78.748%0.47539%0.387SS..SBendtrans-87.574.6176.2-70.2-69.4000111L40 M42 I117L40-Y62 WeakPolarHBondContact O-CE1 3.31Å; L40-Y62 PolarHBondContact O-OH 3.21Å; M42-Y62 HydrophobicContact CE-CD2 4.47Å; M42-Y62 HydrophobicContact CE-CE2 3.71Å; M42-Y62 HydrophobicContact CG-CD1 4.31Å; M42-Y62 HydrophobicContact CG-CD2 4.39Å; M42-Y62 HydrophobicContact CG-CE1 3.9Å; M42-Y62 HydrophobicContact CG-CE2 4Å; Y62-I117 HydrophobicContact CE2-CD1 4.04Å; Y62-I117 HydrophobicContact CE2-CG2 4.3Å
63E97.8Very high97Very high68 Ų6872.9 Ų72.932%0.31837%0.372SS..  trans-131.1155.9-178.6-66.2-75.3171.800111.1S43 L45 G61 V65 W78 R82S43-E63 PolarHBondContact OG-O 2.79Å; L45-E63 HydrophobicContact CD1-CG 4.13Å; L45-E63 HydrophobicContact CD2-CB 3.73Å; L45-E63 HydrophobicContact CD2-CG 4.19Å; G61-E63 PolarHBondContact O-N 3.41Å; E63-V65 PolarHBondContact O-N 3.5Å; E63-W78 HydrophobicContact CB-CH2 4.07Å; E63-W78 HydrophobicContact CB-CZ2 4.32Å; E63-R82 VanDerWaalsContact CD-CD 3.47Å; E63-R82 HydrophobicContact CG-CB 4.5Å; E63-R82 HydrophobicContact CG-CG 4.01Å; E63-R82 VanDerWaalsContact OE1-CD 3.28Å; E63-R82 WeakPolarHBondContact OE1-CD 3.47Å
64D95.6Very high96.9Very high93 Ų9369.7 Ų69.750%0.49736%0.362SS..  trans-79.2109.1169.2-177.43.4000110N66 A67D64-N66 PolarHBondContact O-N 3.03Å; D64-N66 VanDerWaalsContact OD1-CB 3.3Å; D64-N66 WeakPolarHBondContact OD1-CB 3.36Å; D64-N66 PolarHBondContact OD1-N 3.43Å; D64-N66 PolarHBondContact OD1-ND2 2.89Å; D64-A67 WeakPolarHBondContact O-CB 3.46Å; D64-A67 PolarHBondContact O-N 3.07Å
65V94.3Very high96.9Very high65 Ų6563.1 Ų63.139%0.39433%0.334SS..G310 helixtrans-65.7-16.7179.4-66.90000113.6E63 A67 K68E63-V65 PolarHBondContact O-N 3.5Å; V65-A67 PolarHBondContact O-N 3.37Å; V65-K68 WeakPolarHBondContact O-CB 3.27Å; V65-K68 PolarHBondContact O-N 3.05Å; V65-K68 VanDerWaalsContact O-N 3.15Å
66N95.5Very high96.8Very high144 Ų14463 Ų6377%0.7734%0.337SS*.G310 helixtrans-69.7-20.8173.9-59.3-60.3000112.2D64 K68D64-N66 PolarHBondContact O-N 3.03Å; D64-N66 VanDerWaalsContact OD1-CB 3.3Å; D64-N66 WeakPolarHBondContact OD1-CB 3.36Å; D64-N66 PolarHBondContact OD1-N 3.43Å; D64-N66 PolarHBondContact OD1-ND2 2.89Å; N66-K68 VanDerWaalsContact C-N 3.27Å
67A94.3Very high96.7Very high61 Ų6165.7 Ų65.750%0.50436%0.359SS..G310 helixtrans-80.4-7.3173.800000113.1D64 V65 P69 W78D64-A67 WeakPolarHBondContact O-CB 3.46Å; D64-A67 PolarHBondContact O-N 3.07Å; V65-A67 PolarHBondContact O-N 3.37Å; A67-P69 WeakPolarHBondContact O-CD 3.15Å; A67-W78 HydrophobicContact CB-CZ2 4.44Å
68K96.2Very high96.7Very high69 Ų6966.2 Ų66.230%0.336%0.36SS..SBendtrans-68.6126.8179.7-175.9-178.4171.1176.10110.3L45 V65 N66 A75 W78L45-K68 WeakPolarHBondContact O-CD 3.46Å; L45-K68 WeakPolarHBondContact O-CE 3.49Å; L45-K68 PolarHBondContact O-NZ 3.19Å; V65-K68 WeakPolarHBondContact O-CB 3.27Å; V65-K68 PolarHBondContact O-N 3.05Å; V65-K68 VanDerWaalsContact O-N 3.15Å; N66-K68 VanDerWaalsContact C-N 3.27Å; K68-A75 HydrophobicContact CG-CB 4.32Å; K68-W78 HydrophobicContact CB-CD2 4.49Å; K68-W78 HydrophobicContact CB-CE3 4.11Å; K68-W78 HydrophobicContact CB-CH2 4.18Å; K68-W78 HydrophobicContact CB-CZ3 3.94Å; K68-W78 HydrophobicContact CD-CZ3 4.34Å; K68-W78 HydrophobicContact CG-CE3 3.87Å; K68-W78 HydrophobicContact CG-CZ3 3.96Å
69P96.5Very high96.7Very high40 Ų4064.8 Ų64.826%0.2636%0.355SS..  trans-58151.4171.6-2535.2000112.4A67 A75 W78A67-P69 WeakPolarHBondContact O-CD 3.15Å; P69-A75 WeakPolarHBondContact O-CB 3.44Å; P69-W78 HydrophobicContact CG-CB 3.93Å; P69-W78 HydrophobicContact CG-CG 4.28Å
70K94.1Very high96.6Very high217 Ų21767.2 Ų67.294%0.94337%0.367SS*.SBendtrans-86.6-29.4-176.3-66.6-175.5179.7179.40113.4
71D95.8Very high96.6Very high79 Ų7969.7 Ų69.742%0.42238%0.384SS..SBendtrans-78.6145175.867.9103.4000110.9A73 S74 A75D71-A73 VanDerWaalsContact C-N 3.35Å; D71-A73 PolarHBondContact O-N 2.86Å; D71-S74 VanDerWaalsContact CG-OG 3.27Å; D71-S74 PolarHBondContact O-N 3.21Å; D71-S74 WeakPolarHBondContact OD1-CB 3.19Å; D71-S74 PolarHBondContact OD1-N 3.37Å; D71-S74 PolarHBondContact OD1-OG 2.93Å; D71-S74 WeakPolarHBondContact OD2-CB 3.22Å; D71-S74 PolarHBondContact OD2-OG 3.37Å; D71-S74 VanDerWaalsContact OD2-OG 3.13Å; D71-A75 WeakPolarHBondContact O-CB 3.22Å; D71-A75 PolarHBondContact O-N 2.77Å
72E93.9Very high96.6Very high144 Ų14472.5 Ų72.567%0.67339%0.393SS*.Hα-helixtrans-55.1-47.3-174.3-164.391.5-16100112.6A75 T76E72-A75 PolarHBondContact O-N 3.31Å; E72-T76 WeakPolarHBondContact O-CB 3.31Å; E72-T76 PolarHBondContact O-N 3.28Å; E72-T76 PolarHBondContact O-OG1 2.82Å
73A96.4Very high96.6Very high73 Ų7373.8 Ų73.860%0.60340%0.401SS*.Hα-helixtrans-67.2-48.3-173.500000111.3D71 A75 T76 A77D71-A73 VanDerWaalsContact C-N 3.35Å; D71-A73 PolarHBondContact O-N 2.86Å; A73-A75 VanDerWaalsContact C-N 3.35Å; A73-T76 WeakPolarHBondContact O-CB 3.46Å; A73-T76 PolarHBondContact O-N 2.7Å; A73-A77 PolarHBondContact O-N 3.09Å
74S97.4Very high96.6Very high52 Ų5274.1 Ų74.136%0.36442%0.416SS..Hα-helixtrans-70.2-33.4177.7-51.50000111.7D71 T76 A77 W78D71-S74 VanDerWaalsContact CG-OG 3.27Å; D71-S74 PolarHBondContact O-N 3.21Å; D71-S74 WeakPolarHBondContact OD1-CB 3.19Å; D71-S74 PolarHBondContact OD1-N 3.37Å; D71-S74 PolarHBondContact OD1-OG 2.93Å; D71-S74 WeakPolarHBondContact OD2-CB 3.22Å; D71-S74 PolarHBondContact OD2-OG 3.37Å; D71-S74 VanDerWaalsContact OD2-OG 3.13Å; S74-T76 VanDerWaalsContact C-N 3.34Å; S74-A77 PolarHBondContact O-N 3.1Å; S74-W78 WeakPolarHBondContact O-CB 3.48Å; S74-W78 PolarHBondContact O-N 3.14Å
75A96.8Very high96.7Very high4 Ų469.9 Ų69.93%0.03339%0.393CS..Hα-helixtrans-62.7-41.7173.500000111.8K68 P69 D71 E72 A73 W78 A79K68-A75 HydrophobicContact CG-CB 4.32Å; P69-A75 WeakPolarHBondContact O-CB 3.44Å; D71-A75 WeakPolarHBondContact O-CB 3.22Å; D71-A75 PolarHBondContact O-N 2.77Å; E72-A75 PolarHBondContact O-N 3.31Å; A73-A75 VanDerWaalsContact C-N 3.35Å; A75-W78 PolarHBondContact O-N 2.98Å; A75-A79 WeakPolarHBondContact O-CB 3.37Å; A75-A79 PolarHBondContact O-N 2.83Å
76T97.5Very high97Very high38 Ų3867.1 Ų67.123%0.23338%0.376CS..Hα-helixtrans-62.1-53.5175.2-55.20000110.2H46 E72 A73 S74 W78 A79 M80H46-T76 PolarHBondContact NE2-OG1 2.79Å; E72-T76 WeakPolarHBondContact O-CB 3.31Å; E72-T76 PolarHBondContact O-N 3.28Å; E72-T76 PolarHBondContact O-OG1 2.82Å; A73-T76 WeakPolarHBondContact O-CB 3.46Å; A73-T76 PolarHBondContact O-N 2.7Å; S74-T76 VanDerWaalsContact C-N 3.34Å; T76-W78 VanDerWaalsContact C-N 3.28Å; T76-W78 PolarHBondContact O-N 3.12Å; T76-A79 PolarHBondContact O-N 3.09Å; T76-M80 HydrophobicContact CG2-CG 4.28Å; T76-M80 WeakPolarHBondContact O-CB 3.33Å; T76-M80 VanDerWaalsContact O-CG 3.3Å; T76-M80 WeakPolarHBondContact O-CG 3.47Å; T76-M80 PolarHBondContact O-N 3.29Å
77A97.8Very high97.1Very high62 Ų6261.5 Ų61.551%0.51235%0.345SS..Hα-helixtrans-60.2-37.417900000112.6A73 S74 S81A73-A77 PolarHBondContact O-N 3.09Å; S74-A77 PolarHBondContact O-N 3.1Å; A77-S81 VanDerWaalsContact O-CB 3.3Å; A77-S81 WeakPolarHBondContact O-CB 3.44Å; A77-S81 PolarHBondContact O-N 3.49Å; A77-S81 VanDerWaalsContact O-N 3.14Å; A77-S81 PolarHBondContact O-OG 3.29Å
78W98.1Very high97.3Very high23 Ų2358.7 Ų58.79%0.08732%0.321CS..Hα-helixtrans-63.6-51175.5176.189.6000111.6L45 E63 A67 K68 P69 S74 A75 T76 M80 S81 R82L45-W78 HydrophobicContact CB-CZ3 3.97Å; L45-W78 HydrophobicContact CD2-CH2 4.06Å; L45-W78 HydrophobicContact CD2-CZ3 4.22Å; E63-W78 HydrophobicContact CB-CH2 4.07Å; E63-W78 HydrophobicContact CB-CZ2 4.32Å; A67-W78 HydrophobicContact CB-CZ2 4.44Å; K68-W78 HydrophobicContact CB-CD2 4.49Å; K68-W78 HydrophobicContact CB-CE3 4.11Å; K68-W78 HydrophobicContact CB-CH2 4.18Å; K68-W78 HydrophobicContact CB-CZ3 3.94Å; K68-W78 HydrophobicContact CD-CZ3 4.34Å; K68-W78 HydrophobicContact CG-CE3 3.87Å; K68-W78 HydrophobicContact CG-CZ3 3.96Å; P69-W78 HydrophobicContact CG-CB 3.93Å; P69-W78 HydrophobicContact CG-CG 4.28Å; S74-W78 WeakPolarHBondContact O-CB 3.48Å; S74-W78 PolarHBondContact O-N 3.14Å; A75-W78 PolarHBondContact O-N 2.98Å; T76-W78 VanDerWaalsContact C-N 3.28Å; T76-W78 PolarHBondContact O-N 3.12Å; W78-M80 PolarHBondContact O-N 2.95Å; W78-S81 PolarHBondContact O-N 3Å; W78-S81 PolarHBondContact O-OG 2.97Å; W78-R82 WeakPolarHBondContact O-CG 3.35Å; W78-R82 PolarHBondContact O-N 3.41Å; W78-R82 PolarHBondContact O-NE 3.23Å
79A97.8Very high97.5Very high0 Ų055.7 Ų55.70%031%0.309CS..Hα-helixtrans-63.2-42.818000000111.7Q20 L45 H46 A75 T76 S81 R82Q20-A79 PolarHBondContact NE2-O 3.06Å; L45-A79 HydrophobicContact CB-CB 4.25Å; H46-A79 HydrophobicContact CB-CB 3.58Å; A75-A79 WeakPolarHBondContact O-CB 3.37Å; A75-A79 PolarHBondContact O-N 2.83Å; T76-A79 PolarHBondContact O-N 3.09Å; A79-S81 PolarHBondContact O-N 2.85Å; A79-R82 PolarHBondContact O-N 2.99Å
80M97.9Very high97.6Very high55 Ų5554.3 Ų54.327%0.27130%0.299SS..Hα-helixtrans-72.8-6.8179.2-63.5-54.298.800113.7Q20 F59 T76 W78Q20-M80 WeakPolarHBondContact CG-O 3.41Å; F59-M80 HydrophobicContact CB-CE 4.35Å; F59-M80 HydrophobicContact CD1-CE 3.4Å; F59-M80 HydrophobicContact CD1-SD 4.39Å; F59-M80 HydrophobicContact CD2-CE 3.59Å; F59-M80 HydrophobicContact CE1-CE 3.39Å; F59-M80 HydrophobicContact CE1-SD 3.82Å; F59-M80 HydrophobicContact CE2-CE 3.59Å; F59-M80 HydrophobicContact CE2-SD 4.34Å; F59-M80 HydrophobicContact CG-CE 3.49Å; F59-M80 VanDerWaalsContact CG-CE 3.49Å; F59-M80 HydrophobicContact CZ-CE 3.49Å; F59-M80 VanDerWaalsContact CZ-CE 3.49Å; F59-M80 HydrophobicContact CZ-SD 3.8Å; T76-M80 HydrophobicContact CG2-CG 4.28Å; T76-M80 WeakPolarHBondContact O-CB 3.33Å; T76-M80 VanDerWaalsContact O-CG 3.3Å; T76-M80 WeakPolarHBondContact O-CG 3.47Å; T76-M80 PolarHBondContact O-N 3.29Å; W78-M80 PolarHBondContact O-N 2.95Å
81S97.8Very high97.8Very high51 Ų5146.5 Ų46.536%0.35727%0.268SS..THydrogen-bonded Turntrans-105.64.6175.460.30000114A77 W78 A79A77-S81 VanDerWaalsContact O-CB 3.3Å; A77-S81 WeakPolarHBondContact O-CB 3.44Å; A77-S81 PolarHBondContact O-N 3.49Å; A77-S81 VanDerWaalsContact O-N 3.14Å; A77-S81 PolarHBondContact O-OG 3.29Å; W78-S81 PolarHBondContact O-N 3Å; W78-S81 PolarHBondContact O-OG 2.97Å; A79-S81 PolarHBondContact O-N 2.85Å
82R98.2Very high97.9Very high63 Ų6347.9 Ų47.924%0.23827%0.267CS..  trans-80142.2173-57.9-53.189.71640.2110.5Q20 L45 E63 W78 A79 T85Q20-R82 WeakPolarHBondContact CG-O 3.37Å; Q20-R82 PolarHBondContact NE2-O 2.96Å; L45-R82 HydrophobicContact CD1-CB 4.47Å; L45-R82 HydrophobicContact CD1-CG 4.18Å; E63-R82 VanDerWaalsContact CD-CD 3.47Å; E63-R82 HydrophobicContact CG-CB 4.5Å; E63-R82 HydrophobicContact CG-CG 4.01Å; E63-R82 VanDerWaalsContact OE1-CD 3.28Å; E63-R82 WeakPolarHBondContact OE1-CD 3.47Å; W78-R82 WeakPolarHBondContact O-CG 3.35Å; W78-R82 PolarHBondContact O-N 3.41Å; W78-R82 PolarHBondContact O-NE 3.23Å; A79-R82 PolarHBondContact O-N 2.99Å; R82-T85 HydrophobicContact CB-CG2 3.62Å
83K98.4Very high98.2Very high149 Ų14942.6 Ų42.665%0.64825%0.251SS*.SBendtrans-77.7154.4172.7-63.6-176.8177.3-179.40109.9F18 T85F18-K83 HydrophobicContact CB-CG 4.31Å; F18-K83 HydrophobicContact CD2-CG 3.73Å; F18-K83 HydrophobicContact CE2-CG 4.41Å; F18-K83 HydrophobicContact CG-CG 4.25Å; K83-T85 VanDerWaalsContact C-N 3.28Å; K83-T85 PolarHBondContact O-N 3.36Å
84A98.3Very high98.3Very high75 Ų7540 Ų4062%0.6223%0.228SC*.SBendtrans52.739.8167.900000115.1F19 Q20F19-A84 PolarHBondContact O-N 3.36Å; Q20-A84 PolarHBondContact O-N 3.38Å
85T98.7Very high98.3Very high3 Ų340.1 Ų40.12%0.01822%0.223CC..EExtended strand (participates in β ladder)trans-76.7157.2170.9670000111.4Q20 Q21 T22 L45 M60 R82 K83Q20-T85 PolarHBondContact NE2-OG1 2.86Å; Q20-T85 PolarHBondContact O-N 3.13Å; Q20-T85 PolarHBondContact O-OG1 2.98Å; Q21-T85 VanDerWaalsContact CA-O 3.27Å; Q21-T85 WeakPolarHBondContact CA-O 3.28Å; Q21-T85 WeakPolarHBondContact CB-OG1 3.23Å; T22-T85 PolarHBondContact N-O 3.26Å; L45-T85 HydrophobicContact CD1-CG2 3.94Å; M60-T85 CarbonylContact O-C 3.49Å; M60-T85 WeakPolarHBondContact O-CA 3.48Å; R82-T85 HydrophobicContact CB-CG2 3.62Å; K83-T85 VanDerWaalsContact C-N 3.28Å; K83-T85 PolarHBondContact O-N 3.36Å
86L98.9Very high98.4Very high8 Ų845.7 Ų45.74%0.04225%0.252CS..EExtended strand (participates in β ladder)trans-111.3111.5171.2-178.665000108.4T22 L24 Y36 M60 L88 I115T22-L86 WeakPolarHBondContact O-CA 3.29Å; T22-L86 WeakPolarHBondContact O-CD1 3.46Å; L24-L86 HydrophobicContact CD1-CD1 3.94Å; L24-L86 HydrophobicContact CG-CD1 4.01Å; Y36-L86 HydrophobicContact CD1-CD2 3.74Å; Y36-L86 HydrophobicContact CD2-CD2 4.33Å; Y36-L86 HydrophobicContact CE1-CD2 3.32Å; Y36-L86 HydrophobicContact CE2-CD2 3.97Å; Y36-L86 HydrophobicContact CG-CD2 4.25Å; Y36-L86 VanDerWaalsContact CZ-CD2 3.44Å; M60-L86 HydrophobicContact CB-CB 4.32Å; M60-L86 PolarHBondContact N-O 3.12Å; M60-L86 PolarHBondContact O-N 2.97Å; L86-L88 HydrophobicContact CD1-CD2 4.31Å; L86-L88 HydrophobicContact CD2-CD2 3.71Å; L86-L88 HydrophobicContact CG-CD2 3.66Å; L86-L88 HydrophobicContact CG-CG 4.34Å; L86-I115 HydrophobicContact CD2-CD1 4.09Å
87E98.9Very high98.4Very high26 Ų2647.6 Ų47.612%0.12126%0.261CS..EExtended strand (participates in β ladder)trans-84.9111.9173.1-179.7-166.4-173.500108.8Q21 T22 M23 L24 L57 F59Q21-E87 PolarHBondContact OE1-OE2 3.21Å; T22-E87 PolarHBondContact O-N 3.06Å; M23-E87 CarbonylContact C-O 3.55Å; M23-E87 VanDerWaalsContact CA-O 3.27Å; M23-E87 WeakPolarHBondContact CA-O 3.36Å; M23-E87 HydrophobicContact CB-CB 4.17Å; M23-E87 HydrophobicContact CB-CG 4.47Å; M23-E87 VanDerWaalsContact CB-OE2 3.26Å; M23-E87 WeakPolarHBondContact CB-OE2 3.38Å; M23-E87 HydrophobicContact CG-CB 4.14Å; M23-E87 HydrophobicContact CG-CG 3.94Å; M23-E87 WeakPolarHBondContact CG-OE2 3.39Å; L24-E87 PolarHBondContact N-O 3.08Å; L57-E87 VanDerWaalsContact CD1-OE1 3.3Å; L57-E87 WeakPolarHBondContact CD1-OE1 3.29Å; L57-E87 HydrophobicContact CD2-CG 4.35Å; L57-E87 WeakPolarHBondContact CD2-OE1 3.34Å; F59-E87 HydrophobicContact CD1-CB 4.03Å; F59-E87 HydrophobicContact CD1-CG 4.29Å; F59-E87 HydrophobicContact CE1-CB 3.74Å; F59-E87 HydrophobicContact CE1-CG 3.7Å; F59-E87 HydrophobicContact CE2-CG 4.47Å; F59-E87 HydrophobicContact CZ-CB 4.37Å; F59-E87 HydrophobicContact CZ-CG 3.81Å
88L98.9Very high98.4Very high1 Ų150.9 Ų50.91%0.00528%0.277CS..EExtended strand (participates in β ladder)trans-95.7114173.2-52177.1000109.2L24 V26 Y36 L57 Y58 M60 L86L24-L88 HydrophobicContact CB-CD2 4.39Å; L24-L88 CarbonylContact O-C 3.55Å; L24-L88 WeakPolarHBondContact O-CA 3.25Å; V26-L88 HydrophobicContact CG1-CB 4.01Å; V26-L88 HydrophobicContact CG1-CD1 4.46Å; V26-L88 HydrophobicContact CG1-CD2 3.81Å; V26-L88 HydrophobicContact CG1-CG 4.31Å; V26-L88 HydrophobicContact CG2-CB 3.97Å; Y36-L88 HydrophobicContact CD2-CD1 3.61Å; Y36-L88 HydrophobicContact CD2-CD2 4.29Å; Y36-L88 HydrophobicContact CE2-CD1 3.95Å; Y36-L88 HydrophobicContact CE2-CD2 3.82Å; L57-L88 WeakPolarHBondContact CA-O 3.27Å; Y58-L88 PolarHBondContact N-O 3.42Å; Y58-L88 PolarHBondContact O-N 3.47Å; M60-L88 HydrophobicContact CG-CD1 3.82Å; M60-L88 HydrophobicContact CG-CG 4.26Å; L86-L88 HydrophobicContact CD1-CD2 4.31Å; L86-L88 HydrophobicContact CD2-CD2 3.71Å; L86-L88 HydrophobicContact CG-CD2 3.66Å; L86-L88 HydrophobicContact CG-CG 4.34Å
89T98.9Very high98.3Very high7 Ų753 Ų534%0.04331%0.305CS..EExtended strand (participates in β ladder)trans-94.4117.9177.9-64.20000110.7M23 L24 R25 V26 L57M23-T89 HydrophobicContact CE-CG2 4.13Å; M23-T89 WeakPolarHBondContact CE-OG1 3.22Å; M23-T89 PolarHBondContact SD-OG1 3.09Å; L24-T89 PolarHBondContact O-N 2.82Å; R25-T89 CarbonylContact C-O 3.51Å; R25-T89 VanDerWaalsContact CA-O 3.31Å; R25-T89 WeakPolarHBondContact CA-O 3.36Å; R25-T89 HydrophobicContact CG-CG2 4.36Å; V26-T89 PolarHBondContact N-O 3.22Å; L57-T89 HydrophobicContact CD2-CG2 4.04Å; L57-T89 VanDerWaalsContact CD2-OG1 3.29Å; L57-T89 WeakPolarHBondContact CD2-OG1 3.11Å
90H98.9Very high98.3Very high10 Ų1054.7 Ų54.75%0.04631%0.313CS..EExtended strand (participates in β ladder)trans-102.9113.2172.7171.2-130.8000110V26 P29 F55 S56 Y58 W92 E95V26-H90 HydrophobicContact CG2-CB 4.35Å; P29-H90 HydrophobicContact CB-CB 4.15Å; P29-H90 HydrophobicContact CG-CB 4.15Å; F55-H90 CarbonylContact C-O 3.24Å; F55-H90 WeakPolarHBondContact CA-O 3.36Å; F55-H90 VanDerWaalsContact CB-O 3.27Å; F55-H90 WeakPolarHBondContact CB-O 3.42Å; S56-H90 PolarHBondContact N-O 3Å; S56-H90 PolarHBondContact O-N 3.32Å; Y58-H90 HydrophobicContact CE2-CB 3.93Å; H90-W92 AromaticContact CE1-CD1 3.81Å; H90-W92 AromaticContact ND1-CD1 3.58Å; H90-E95 IonicContact CD2-OE2 3.5Å; H90-E95 IonicContact CE1-OE1 3.92Å; H90-E95 IonicContact CE1-OE2 3.47Å; H90-E95 PolarHBondContact CE1-OE2 3.47Å; H90-E95 IonicContact NE2-OE1 2.66Å; H90-E95 IonicContact NE2-OE2 2.69Å; H90-E95 PolarHBondContact NE2-OE2 3.39Å
91N98.8Very high98.3Very high53 Ų5356.7 Ų56.728%0.28333%0.333SS..EExtended strand (participates in β ladder)trans-82.9124.2167.7-62-67000108.1G93 T94 Y102N91-G93 PolarHBondContact O-N 2.73Å; N91-T94 HydrophobicContact CB-CG2 4.12Å; N91-T94 WeakPolarHBondContact O-CG2 2.96Å; N91-T94 PolarHBondContact O-N 3.09Å; N91-T94 PolarHBondContact O-OG1 3.09Å; N91-Y102 PolarHBondContact ND2-OH 2.84Å
92W98.6Very high98.3Very high108 Ų10856.1 Ų56.141%0.40932%0.323SS..THydrogen-bonded Turntrans-63.5134-167.1-63.3-8.2000112.8P51 K54 S56 H90P51-W92 VanDerWaalsContact CA-CH2 3.42Å; P51-W92 HydrophobicContact CB-CH2 3.88Å; P51-W92 HydrophobicContact CB-CZ3 4.3Å; P51-W92 HydrophobicContact CG-CH2 4.09Å; K54-W92 HydrophobicContact CB-CB 4.3Å; K54-W92 HydrophobicContact CB-CD2 4.15Å; K54-W92 HydrophobicContact CB-CE3 3.85Å; K54-W92 HydrophobicContact CB-CG 4.36Å; K54-W92 HydrophobicContact CG-CE3 4.06Å; K54-W92 WeakPolarHBondContact O-CB 3.15Å; K54-W92 VanDerWaalsContact O-CG 3.26Å; K54-W92 PolarHBondContact O-N 2.98Å; S56-W92 PolarHBondContact OG-NE1 2.78Å; H90-W92 AromaticContact CE1-CD1 3.81Å; H90-W92 AromaticContact ND1-CD1 3.58Å
93G98.4Very high98.3Very high33 Ų3357.5 Ų57.534%0.3433%0.332SS..THydrogen-bonded Turntrans94.2-10.5178.300000114.4N91 E95 N96 D97N91-G93 PolarHBondContact O-N 2.73Å; G93-E95 VanDerWaalsContact C-OE2 3.23Å; G93-E95 WeakPolarHBondContact CA-OE2 3.35Å; G93-E95 PolarHBondContact N-OE2 3.31Å; G93-E95 VanDerWaalsContact N-OE2 3.09Å; G93-E95 PolarHBondContact O-N 2.84Å; G93-N96 PolarHBondContact O-N 3.17Å; G93-D97 PolarHBondContact O-N 2.84Å
94T98.7Very high98.3Very high18 Ų1851.8 Ų51.811%0.1131%0.308CS..G310 helixtrans-60.2-30.9178.151.30000112.7K27 N91 N96 D97 Q100K27-T94 WeakPolarHBondContact CE-O 3.14Å; K27-T94 WeakPolarHBondContact CG-O 3.43Å; K27-T94 PolarHBondContact NZ-O 2.8Å; K27-T94 CarbonylContact O-C 3.56Å; K27-T94 PolarHBondContact O-OG1 2.81Å; N91-T94 HydrophobicContact CB-CG2 4.12Å; N91-T94 WeakPolarHBondContact O-CG2 2.96Å; N91-T94 PolarHBondContact O-N 3.09Å; N91-T94 PolarHBondContact O-OG1 3.09Å; T94-N96 PolarHBondContact O-N 3.22Å; T94-D97 PolarHBondContact O-N 3.48Å; T94-Q100 HydrophobicContact CG2-CG 4.02Å
95E98.6Very high98.3Very high55 Ų5548.6 Ų48.626%0.25728%0.283SS..G310 helixtrans-64.1-23.8176.271.2-78.9-166.600113.3K27 D28 H90 G93K27-E95 WeakPolarHBondContact O-CA 3.39Å; K27-E95 WeakPolarHBondContact O-CB 3.31Å; K27-E95 PolarHBondContact O-N 3.47Å; K27-E95 VanDerWaalsContact O-N 3.09Å; D28-E95 HydrophobicContact CB-CB 3.78Å; H90-E95 IonicContact CD2-OE2 3.5Å; H90-E95 IonicContact CE1-OE1 3.92Å; H90-E95 IonicContact CE1-OE2 3.47Å; H90-E95 PolarHBondContact CE1-OE2 3.47Å; H90-E95 IonicContact NE2-OE1 2.66Å; H90-E95 IonicContact NE2-OE2 2.69Å; H90-E95 PolarHBondContact NE2-OE2 3.39Å; G93-E95 VanDerWaalsContact C-OE2 3.23Å; G93-E95 WeakPolarHBondContact CA-OE2 3.35Å; G93-E95 PolarHBondContact N-OE2 3.31Å; G93-E95 VanDerWaalsContact N-OE2 3.09Å; G93-E95 PolarHBondContact O-N 2.84Å
96N98.4Very high98.2Very high121 Ų12150.4 Ų50.465%0.64729%0.293SS*.G310 helixtrans-101.5-8.1-177.8-59-55.9000113.3G93 T94 P98G93-N96 PolarHBondContact O-N 3.17Å; T94-N96 PolarHBondContact O-N 3.22Å; N96-P98 WeakPolarHBondContact O-CD 3.17Å
97D98.1Very high98.2Very high78 Ų7852.3 Ų52.342%0.41731%0.31SS..  trans-91.7108.5178.2-178-9.7000110.6K27 G93 T94 G99 Q100K27-D97 PolarHBondContact NZ-O 3.12Å; G93-D97 PolarHBondContact O-N 2.84Å; T94-D97 PolarHBondContact O-N 3.48Å; D97-G99 PolarHBondContact O-N 2.87Å; D97-G99 PolarHBondContact OD1-N 3.2Å; D97-Q100 HydrophobicContact CB-CB 3.81Å; D97-Q100 PolarHBondContact O-N 3.11Å; D97-Q100 PolarHBondContact OD1-N 3.16Å
98P96.3Very high98.1Very high132 Ų13256.9 Ų56.986%0.85734%0.335SS*.THydrogen-bonded Turntrans-67.5-20.8-178.828.8-35.5000114N96N96-P98 WeakPolarHBondContact O-CD 3.17Å
99G96.6Very high98Very high66 Ų6661.9 Ų61.968%0.6837%0.368SS*.THydrogen-bonded Turntrans-86.9-14.1178.600000113.6D97D97-G99 PolarHBondContact O-N 2.87Å; D97-G99 PolarHBondContact OD1-N 3.2Å
100Q97.8Very high97.9Very high36 Ų3669.2 Ų69.217%0.16840%0.395CS..  trans-84.2133.9-177.4-167.8-78.4-20.900111.5K27 T94 D97 Y102K27-Q100 WeakPolarHBondContact CE-O 3.31Å; K27-Q100 PolarHBondContact NZ-O 3.15Å; T94-Q100 HydrophobicContact CG2-CG 4.02Å; D97-Q100 HydrophobicContact CB-CB 3.81Å; D97-Q100 PolarHBondContact O-N 3.11Å; D97-Q100 PolarHBondContact OD1-N 3.16Å; Q100-Y102 VanDerWaalsContact NE2-CE2 3.33Å; Q100-Y102 VanDerWaalsContact NE2-CZ 3.25Å
101S97.6Very high97.8Very high97 Ų9772.1 Ų72.168%0.67843%0.427SS*.  trans-148.6155.4165.359.20000109.5
102Y98.5Very high97.8Very high40 Ų4073.1 Ų73.116%0.15743%0.429CS..  trans-91.6150.5170.4-66.2-68.2000110.8R25 V26 K27 N91 Q100R25-Y102 HydrophobicContact CB-CD1 3.75Å; R25-Y102 HydrophobicContact CB-CD2 4.09Å; R25-Y102 HydrophobicContact CB-CE1 3.49Å; R25-Y102 VanDerWaalsContact CB-CE1 3.49Å; R25-Y102 HydrophobicContact CB-CE2 3.85Å; R25-Y102 HydrophobicContact CB-CG 4.04Å; R25-Y102 HydrophobicContact CG-CE1 4.14Å; R25-Y102 WeakPolarHBondContact O-CD2 3.21Å; V26-Y102 WeakPolarHBondContact O-CE2 3.26Å; K27-Y102 HydrophobicContact CB-CD2 4.37Å; K27-Y102 HydrophobicContact CB-CE2 4.34Å; N91-Y102 PolarHBondContact ND2-OH 2.84Å; Q100-Y102 VanDerWaalsContact NE2-CE2 3.33Å; Q100-Y102 VanDerWaalsContact NE2-CZ 3.25Å
103H98.1Very high97.8Very high91 Ų9169.1 Ų69.142%0.42142%0.421SS..  trans-89.8128.8175.9-175.5-100.8000110G105 A107 P109H103-G105 VanDerWaalsContact C-N 3.31Å; H103-G105 VanDerWaalsContact CE1-CA 3.46Å; H103-G105 WeakPolarHBondContact CE1-CA 3.44Å; H103-G105 PolarHBondContact CE1-N 2.87Å; H103-G105 WeakPolarHBondContact ND1-CA 3.35Å; H103-G105 PolarHBondContact ND1-N 3.36Å; H103-G105 VanDerWaalsContact ND1-N 3.11Å; H103-G105 PolarHBondContact O-N 3.2Å; H103-A107 PolarHBondContact CE1-O 3Å; H103-A107 PolarHBondContact NE2-O 2.63Å; H103-P109 PolarHBondContact CE1-O 3.49Å; H103-P109 VanDerWaalsContact CE1-O 3.23Å
104N98.2Very high97.8Very high29 Ų2971.1 Ų71.116%0.15542%0.422CS..  trans-81.3-5-176.169.312.8000115N106 G156 Y157N104-N106 VanDerWaalsContact C-N 3.34Å; N104-N106 PolarHBondContact O-N 3.16Å; N104-N106 PolarHBondContact O-ND2 2.95Å; N104-N106 PolarHBondContact OD1-N 3.26Å; N104-G156 WeakPolarHBondContact CB-O 3.31Å; N104-G156 PolarHBondContact ND2-O 2.93Å; N104-Y157 HydrophobicContact CB-CD1 3.98Å
105G98.3Very high97.8Very high9 Ų971.4 Ų71.49%0.09342%0.422CS..SBendtrans82.1-3.1177.700000116.3H103 R110 G111 F112H103-G105 VanDerWaalsContact C-N 3.31Å; H103-G105 VanDerWaalsContact CE1-CA 3.46Å; H103-G105 WeakPolarHBondContact CE1-CA 3.44Å; H103-G105 PolarHBondContact CE1-N 2.87Å; H103-G105 WeakPolarHBondContact ND1-CA 3.35Å; H103-G105 PolarHBondContact ND1-N 3.36Å; H103-G105 VanDerWaalsContact ND1-N 3.11Å; H103-G105 PolarHBondContact O-N 3.2Å; G105-R110 VanDerWaalsContact O-CA 3.29Å; G105-R110 WeakPolarHBondContact O-CA 3.29Å; G105-G111 PolarHBondContact O-N 2.98Å; G105-F112 CarbonylContact C-O 3.56Å; G105-F112 VanDerWaalsContact C-O 3.24Å; G105-F112 VanDerWaalsContact CA-O 3.27Å; G105-F112 WeakPolarHBondContact CA-O 3.27Å
106N97.8Very high97.8Very high40 Ų4070.7 Ų70.721%0.21443%0.429CS..SBendtrans-93.8-9.3-177.1-68.6-80.3000113.9N104 R110 G113 W158N104-N106 VanDerWaalsContact C-N 3.34Å; N104-N106 PolarHBondContact O-N 3.16Å; N104-N106 PolarHBondContact O-ND2 2.95Å; N104-N106 PolarHBondContact OD1-N 3.26Å; N106-R110 PolarHBondContact O-NE 2.7Å; N106-G113 PolarHBondContact ND2-O 3.22Å; N106-G113 PolarHBondContact OD1-O 2.91Å; N106-W158 HydrophobicContact CB-CD2 4.35Å; N106-W158 HydrophobicContact CB-CH2 4.44Å; N106-W158 HydrophobicContact CB-CZ2 4.08Å
107A97.1Very high97.8Very high48 Ų4865.8 Ų65.840%0.39740%0.403SS..SBendtrans-108.9172.6166.600000110.3H103 P109 R110H103-A107 PolarHBondContact CE1-O 3Å; H103-A107 PolarHBondContact NE2-O 2.63Å; A107-P109 CarbonylContact O-C 3.57Å; A107-R110 WeakPolarHBondContact O-CA 3.36Å; A107-R110 VanDerWaalsContact O-CG 3.23Å; A107-R110 WeakPolarHBondContact O-CG 3.12Å; A107-R110 PolarHBondContact O-N 2.74Å
108D96.7Very high97.9Very high122 Ų12264.9 Ų64.965%0.65241%0.406SS*.SBendtrans-70.8132.1176.8-70-48.8000111.2R110D108-R110 IonicContact OD1-CZ 2.73Å; D108-R110 IonicContact OD1-NH1 3.9Å; D108-R110 PolarHBondContact OD1-NH1 3.27Å; D108-R110 IonicContact OD2-CZ 3.64Å; D108-R110 IonicContact OD2-NH1 3.87Å; D108-R110 PolarHBondContact OD2-NH1 2.78Å
109P97Very high98Very high107 Ų10759.7 Ų59.770%0.69537%0.372SS*.SBendcis-78.41250.331.6-33.7000112.9H103 A107H103-P109 PolarHBondContact CE1-O 3.49Å; H103-P109 VanDerWaalsContact CE1-O 3.23Å; A107-P109 CarbonylContact O-C 3.57Å
110R97.2Very high98Very high161 Ų16162.3 Ų62.361%0.60838%0.377SS*.PPolyproline II helixtrans-77.6151.4-179-68-178.5179.887.20.5112.5G105 N106 A107 D108G105-R110 VanDerWaalsContact O-CA 3.29Å; G105-R110 WeakPolarHBondContact O-CA 3.29Å; N106-R110 PolarHBondContact O-NE 2.7Å; A107-R110 WeakPolarHBondContact O-CA 3.36Å; A107-R110 VanDerWaalsContact O-CG 3.23Å; A107-R110 WeakPolarHBondContact O-CG 3.12Å; A107-R110 PolarHBondContact O-N 2.74Å; D108-R110 IonicContact OD1-CZ 2.73Å; D108-R110 IonicContact OD1-NH1 3.9Å; D108-R110 PolarHBondContact OD1-NH1 3.27Å; D108-R110 IonicContact OD2-CZ 3.64Å; D108-R110 IonicContact OD2-NH1 3.87Å; D108-R110 PolarHBondContact OD2-NH1 2.78Å
111G97.7Very high98Very high70 Ų7063 Ų6372%0.72238%0.382SS*.  trans-168.5-100.9178.300000111.4G105G105-G111 PolarHBondContact O-N 2.98Å
112F98.4Very high98.1Very high75 Ų7558.7 Ų58.733%0.32935%0.351SS..  trans-56.6141.7169171.2-98.9000111.2L24 G105 H114 I115 Y157L24-F112 HydrophobicContact CD2-CD1 4.48Å; L24-F112 HydrophobicContact CD2-CE1 3.96Å; L24-F112 HydrophobicContact CD2-CE2 4.43Å; L24-F112 HydrophobicContact CD2-CZ 3.93Å; G105-F112 CarbonylContact C-O 3.56Å; G105-F112 VanDerWaalsContact C-O 3.24Å; G105-F112 VanDerWaalsContact CA-O 3.27Å; G105-F112 WeakPolarHBondContact CA-O 3.27Å; F112-H114 VanDerWaalsContact CZ-CA 3.47Å; F112-I115 HydrophobicContact CE2-CG2 4.39Å; F112-I115 HydrophobicContact CZ-CG2 4.14Å; F112-Y157 HydrophobicContact CD1-CD1 4.26Å; F112-Y157 AromaticContact CE1-CD1 3.92Å; F112-Y157 HydrophobicContact CE1-CD1 3.92Å
113G98.3Very high98Very high24 Ų2461.9 Ų61.925%0.24736%0.364CS..  trans-105-68.2178.100000112.5N106N106-G113 PolarHBondContact ND2-O 3.22Å; N106-G113 PolarHBondContact OD1-O 2.91Å
114H98.8Very high98.1Very high75 Ų7564.3 Ų64.335%0.34737%0.374SS..EExtended strand (participates in β ladder)trans-161.8163.9-173.949.8-94.2000111.6F112 F150 W158 E160F112-H114 VanDerWaalsContact CZ-CA 3.47Å; H114-F150 HydrophobicContact CB-CE1 4.25Å; H114-F150 AromaticContact CD2-CE1 3.96Å; H114-F150 AromaticContact CE1-CE1 3.79Å; H114-F150 AromaticContact CG-CE1 3.7Å; H114-F150 AromaticContact ND1-CE1 3.6Å; H114-W158 VanDerWaalsContact CA-O 3.22Å; H114-W158 WeakPolarHBondContact CA-O 3.27Å; H114-W158 HydrophobicContact CB-CB 3.83Å; H114-W158 WeakPolarHBondContact CB-O 3.3Å; H114-E160 IonicContact CD2-OE2 3.69Å; H114-E160 IonicContact NE2-OE2 2.68Å
115I98.8Very high98.1Very high23 Ų2363.8 Ų63.812%0.11837%0.373CS..EExtended strand (participates in β ladder)trans-93.8162.6156.857.7169.7000109.3T22 Y36 L86 F112 W158 I159 E160T22-I115 HydrophobicContact CG2-CG2 4.06Å; Y36-I115 HydrophobicContact CE1-CD1 4.17Å; L86-I115 HydrophobicContact CD2-CD1 4.09Å; F112-I115 HydrophobicContact CE2-CG2 4.39Å; F112-I115 HydrophobicContact CZ-CG2 4.14Å; I115-W158 PolarHBondContact N-O 2.99Å; I115-I159 HydrophobicContact CD1-CD1 4.18Å; I115-I159 HydrophobicContact CD1-CG1 4.09Å; I115-I159 HydrophobicContact CD1-CG2 4.47Å; I115-I159 HydrophobicContact CG1-CB 4.33Å; I115-I159 HydrophobicContact CG1-CD1 4.47Å; I115-I159 HydrophobicContact CG1-CG1 3.83Å; I115-I159 HydrophobicContact CG1-CG2 4.16Å; I115-I159 CarbonylContact O-C 3.52Å; I115-I159 WeakPolarHBondContact O-CA 3.49Å; I115-E160 PolarHBondContact O-N 3.27Å
116G98.6Very high98.1Very high40 Ų4063.5 Ų63.541%0.41237%0.37SS..EExtended strand (participates in β ladder)trans-126.1138.9179.200000112.5E160G116-E160 WeakPolarHBondContact CA-O 3.46Å
117I98.8Very high98.1Very high18 Ų1866.3 Ų66.39%0.09238%0.382CS..EExtended strand (participates in β ladder)trans-120.1114.7176.7-51.6-64.5000108.6M42 Y62 V119 I159 E160 I161 F162M42-I117 HydrophobicContact CE-CD1 3.55Å; Y62-I117 HydrophobicContact CE2-CD1 4.04Å; Y62-I117 HydrophobicContact CE2-CG2 4.3Å; I117-V119 HydrophobicContact CG2-CG1 4.09Å; I117-I159 HydrophobicContact CG1-CG2 3.67Å; I117-E160 PolarHBondContact N-O 3.18Å; I117-I161 HydrophobicContact CB-CD1 4.08Å; I117-I161 HydrophobicContact CG1-CD1 4.47Å; I117-F162 PolarHBondContact O-N 3.22Å
118A98.3Very high98.2Very high59 Ų5969.3 Ų69.349%0.48838%0.383SS..EExtended strand (participates in β ladder)trans-74.3129.9171.400000109.9F162 P164A118-F162 CarbonylContact C-O 3.54Å; A118-F162 VanDerWaalsContact CA-O 3.29Å; A118-F162 WeakPolarHBondContact CA-O 3.17Å; A118-F162 HydrophobicContact CB-CE1 4.3Å; A118-F162 HydrophobicContact CB-CE2 4.02Å; A118-F162 HydrophobicContact CB-CZ 3.85Å; A118-P164 HydrophobicContact CB-CG 3.75Å
119V98.5Very high98.3Very high23 Ų2364 Ų6414%0.13935%0.354CS..  trans-131.3151.8179.3-62.10000110.6I117 D121 V122 A125 I161 F162 N163I117-V119 HydrophobicContact CG2-CG1 4.09Å; V119-D121 VanDerWaalsContact C-N 3.33Å; V119-D121 PolarHBondContact O-N 3.46Å; V119-V122 HydrophobicContact CG2-CB 4.43Å; V119-V122 HydrophobicContact CG2-CG2 3.77Å; V119-A125 HydrophobicContact CB-CB 4.46Å; V119-A125 HydrophobicContact CG1-CB 4.44Å; V119-A125 HydrophobicContact CG2-CB 4.19Å; V119-I161 HydrophobicContact CG1-CG2 4.11Å; V119-I161 HydrophobicContact CG2-CG2 3.57Å; V119-F162 PolarHBondContact N-O 3.34Å; V119-N163 WeakPolarHBondContact O-CA 3.49Å; V119-N163 VanDerWaalsContact O-CB 3.28Å; V119-N163 WeakPolarHBondContact O-CB 3.16Å
120P97.9Very high98.4Very high122 Ų12263.1 Ų63.179%0.79234%0.34SS*.SBendtrans-69.8-29.4179.127-35000113N163P120-N163 PolarHBondContact O-ND2 2.98Å
121D98Very high98.4Very high51 Ų5162.8 Ų62.827%0.27334%0.343SS..  trans-146.1105.6-178.9-174.5-28.7000109.8V119 Y123 K124 A125V119-D121 VanDerWaalsContact C-N 3.33Å; V119-D121 PolarHBondContact O-N 3.46Å; D121-Y123 VanDerWaalsContact C-N 3.29Å; D121-Y123 PolarHBondContact O-N 2.85Å; D121-Y123 PolarHBondContact OD1-N 2.89Å; D121-K124 HydrophobicContact CB-CB 4.07Å; D121-K124 HydrophobicContact CB-CD 4.2Å; D121-K124 HydrophobicContact CB-CG 4.32Å; D121-K124 PolarHBondContact OD1-N 2.89Å; D121-K124 WeakPolarHBondContact OD2-CD 3.15Å; D121-K124 WeakPolarHBondContact OD2-CE 3.44Å; D121-K124 VanDerWaalsContact OD2-CG 3.27Å; D121-K124 WeakPolarHBondContact OD2-CG 3.44Å; D121-K124 IonicContact OD2-NZ 3.86Å; D121-A125 VanDerWaalsContact O-CB 3.31Å; D121-A125 WeakPolarHBondContact O-CB 3.21Å; D121-A125 PolarHBondContact O-N 2.96Å
122V98.3Very high98.5Very high5 Ų563.9 Ų63.93%0.0333%0.332CS..Hα-helixtrans-63.6-35.4-178.1176.30000111.4V119 C126 P140 G147 A149 I161 N163V119-V122 HydrophobicContact CG2-CB 4.43Å; V119-V122 HydrophobicContact CG2-CG2 3.77Å; V122-C126 VanDerWaalsContact O-CB 3.29Å; V122-C126 WeakPolarHBondContact O-CB 3.23Å; V122-C126 PolarHBondContact O-N 2.9Å; V122-C126 PolarHBondContact O-SG 2.93Å; V122-P140 HydrophobicContact CG1-CB 4.2Å; V122-P140 HydrophobicContact CG1-CG 3.99Å; V122-G147 WeakPolarHBondContact CG2-O 3.49Å; V122-A149 HydrophobicContact CG1-CB 4.3Å; V122-I161 HydrophobicContact CG1-CG2 4.34Å; V122-N163 HydrophobicContact CG2-CB 4.06Å
123Y98.1Very high98.5Very high108 Ų10863.4 Ų63.442%0.42435%0.348SS..Hα-helixtrans-71.5-46.8-178.4-64.7-80000111.3D121 A125 C126 E127 P140 N141 G147D121-Y123 VanDerWaalsContact C-N 3.29Å; D121-Y123 PolarHBondContact O-N 2.85Å; D121-Y123 PolarHBondContact OD1-N 2.89Å; Y123-A125 PolarHBondContact O-N 2.9Å; Y123-C126 PolarHBondContact O-N 2.84Å; Y123-E127 WeakPolarHBondContact O-CB 3.47Å; Y123-E127 PolarHBondContact O-N 2.85Å; Y123-P140 HydrophobicContact CD1-CB 3.76Å; Y123-P140 HydrophobicContact CD1-CG 4.32Å; Y123-P140 HydrophobicContact CE1-CB 3.58Å; Y123-N141 WeakPolarHBondContact CE1-OD1 3.27Å; Y123-N141 PolarHBondContact OH-OD1 3.05Å; Y123-G147 PolarHBondContact OH-N 3.23Å
124K98.6Very high98.5Very high142 Ų14263.1 Ų63.162%0.61734%0.341SS*.Hα-helixtrans-63.8-40.3175.7-72.6179.4-170.3165.70112.3D121 E127 R128D121-K124 HydrophobicContact CB-CB 4.07Å; D121-K124 HydrophobicContact CB-CD 4.2Å; D121-K124 HydrophobicContact CB-CG 4.32Å; D121-K124 PolarHBondContact OD1-N 2.89Å; D121-K124 WeakPolarHBondContact OD2-CD 3.15Å; D121-K124 WeakPolarHBondContact OD2-CE 3.44Å; D121-K124 VanDerWaalsContact OD2-CG 3.27Å; D121-K124 WeakPolarHBondContact OD2-CG 3.44Å; D121-K124 IonicContact OD2-NZ 3.86Å; K124-E127 PolarHBondContact O-N 3.27Å; K124-R128 PolarHBondContact O-N 2.7Å; K124-R128 VanDerWaalsContact O-N 3.13Å
125A98.7Very high98.5Very high18 Ų1866.7 Ų66.715%0.14936%0.356CS..Hα-helixtrans-59.8-48.2174.800000110.8V119 D121 Y123 R128 F129 I161V119-A125 HydrophobicContact CB-CB 4.46Å; V119-A125 HydrophobicContact CG1-CB 4.44Å; V119-A125 HydrophobicContact CG2-CB 4.19Å; D121-A125 VanDerWaalsContact O-CB 3.31Å; D121-A125 WeakPolarHBondContact O-CB 3.21Å; D121-A125 PolarHBondContact O-N 2.96Å; Y123-A125 PolarHBondContact O-N 2.9Å; A125-R128 WeakPolarHBondContact O-CB 3.19Å; A125-R128 PolarHBondContact O-N 2.65Å; A125-F129 HydrophobicContact CB-CE2 3.99Å; A125-F129 HydrophobicContact CB-CZ 4.21Å; A125-F129 VanDerWaalsContact O-CD2 3.25Å; A125-F129 WeakPolarHBondContact O-CD2 3.14Å; A125-F129 WeakPolarHBondContact O-CG 3.22Å; A125-F129 PolarHBondContact O-N 2.92Å; A125-I161 HydrophobicContact CB-CG2 4.4Å
126C98.6Very high98.5Very high3 Ų367.6 Ų67.62%0.0236%0.359CS..Hα-helixtrans-67.8-36.4180-67.40000113.3V122 Y123 R128 F129 E130 F136 P140 A149V122-C126 VanDerWaalsContact O-CB 3.29Å; V122-C126 WeakPolarHBondContact O-CB 3.23Å; V122-C126 PolarHBondContact O-N 2.9Å; V122-C126 PolarHBondContact O-SG 2.93Å; Y123-C126 PolarHBondContact O-N 2.84Å; C126-R128 VanDerWaalsContact C-N 3.29Å; C126-R128 PolarHBondContact O-N 2.89Å; C126-F129 PolarHBondContact O-N 2.85Å; C126-F129 VanDerWaalsContact O-N 3.16Å; C126-E130 WeakPolarHBondContact O-CG 3.43Å; C126-E130 PolarHBondContact O-N 3.21Å; C126-F136 HydrophobicContact CB-CE1 3.89Å; C126-F136 HydrophobicContact CB-CZ 3.81Å; C126-P140 HydrophobicContact CB-CG 3.58Å; C126-P140 WeakPolarHBondContact SG-CG 3.2Å; C126-A149 VanDerWaalsContact SG-CB 3.57Å
127E98.6Very high98.4Very high99 Ų9968.2 Ų68.246%0.46336%0.355SS..Hα-helixtrans-58.9-42.8172.6-170.7-164.416800111Y123 K124 E130 K131Y123-E127 WeakPolarHBondContact O-CB 3.47Å; Y123-E127 PolarHBondContact O-N 2.85Å; K124-E127 PolarHBondContact O-N 3.27Å; E127-E130 PolarHBondContact O-N 3.24Å; E127-K131 WeakPolarHBondContact O-CG 3.32Å; E127-K131 PolarHBondContact O-N 3.13Å; E127-K131 VanDerWaalsContact O-N 3.07Å; E127-K131 VanDerWaalsContact OE1-CE 3.29Å; E127-K131 WeakPolarHBondContact OE1-CE 3.21Å; E127-K131 IonicContact OE1-NZ 2.86Å; E127-K131 PolarHBondContact OE1-NZ 3.32Å
128R98.7Very high98.4Very high111 Ų11169.1 Ų69.142%0.41936%0.358SS..Hα-helixtrans-63.9-43.4174.2179.6176172.9-80.71.3111.6K38 V39 K124 A125 C126 E130 K131 L132K38-R128 PolarHBondContact O-NH2 3.39Å; V39-R128 PolarHBondContact O-NH1 2.93Å; K124-R128 PolarHBondContact O-N 2.7Å; K124-R128 VanDerWaalsContact O-N 3.13Å; A125-R128 WeakPolarHBondContact O-CB 3.19Å; A125-R128 PolarHBondContact O-N 2.65Å; C126-R128 VanDerWaalsContact C-N 3.29Å; C126-R128 PolarHBondContact O-N 2.89Å; R128-E130 VanDerWaalsContact C-N 3.34Å; R128-E130 PolarHBondContact O-N 3.41Å; R128-K131 PolarHBondContact O-N 2.87Å; R128-L132 HydrophobicContact CG-CD1 4.11Å; R128-L132 WeakPolarHBondContact O-CG 3.23Å; R128-L132 PolarHBondContact O-N 3.46Å; R128-L132 VanDerWaalsContact O-N 3.07Å
129F98.7Very high98.4Very high10 Ų1070.2 Ų70.24%0.04435%0.352CS..Hα-helixtrans-61.6-41.7177.5-60.3-30.1000112V39 L40 A125 C126 L132 G133 V134 F136 I151 I161V39-F129 HydrophobicContact CG1-CD1 3.73Å; V39-F129 HydrophobicContact CG1-CE1 3.93Å; L40-F129 HydrophobicContact CD2-CE1 4.06Å; L40-F129 HydrophobicContact CD2-CZ 3.89Å; A125-F129 HydrophobicContact CB-CE2 3.99Å; A125-F129 HydrophobicContact CB-CZ 4.21Å; A125-F129 VanDerWaalsContact O-CD2 3.25Å; A125-F129 WeakPolarHBondContact O-CD2 3.14Å; A125-F129 WeakPolarHBondContact O-CG 3.22Å; A125-F129 PolarHBondContact O-N 2.92Å; C126-F129 PolarHBondContact O-N 2.85Å; C126-F129 VanDerWaalsContact O-N 3.16Å; F129-L132 CarbonylContact O-C 3.58Å; F129-L132 PolarHBondContact O-N 2.79Å; F129-G133 PolarHBondContact O-N 3Å; F129-V134 HydrophobicContact CB-CB 3.89Å; F129-V134 HydrophobicContact CB-CG1 4.29Å; F129-V134 HydrophobicContact CB-CG2 3.96Å; F129-V134 HydrophobicContact CD1-CG2 4.49Å; F129-V134 WeakPolarHBondContact O-CB 3.3Å; F129-V134 WeakPolarHBondContact O-CG2 3.43Å; F129-V134 PolarHBondContact O-N 2.77Å; F129-F136 HydrophobicContact CB-CE2 4.02Å; F129-F136 HydrophobicContact CB-CZ 3.81Å; F129-F136 HydrophobicContact CD2-CZ 4.4Å; F129-I151 HydrophobicContact CD2-CD1 4.28Å; F129-I151 HydrophobicContact CD2-CG2 4.11Å; F129-I151 HydrophobicContact CE2-CD1 4.2Å; F129-I151 HydrophobicContact CZ-CD1 4.49Å; F129-I161 HydrophobicContact CE2-CD1 3.94Å; F129-I161 HydrophobicContact CE2-CG1 3.95Å; F129-I161 HydrophobicContact CE2-CG2 4.26Å; F129-I161 HydrophobicContact CZ-CD1 4.34Å
130E98.2Very high98.3Very high89 Ų8969.5 Ų69.542%0.41635%0.348SS..Hα-helixtrans-60.9-44.7174.4-73.1-175.2169.200111.8C126 E127 R128 L132 G133 F136 K139C126-E130 WeakPolarHBondContact O-CG 3.43Å; C126-E130 PolarHBondContact O-N 3.21Å; E127-E130 PolarHBondContact O-N 3.24Å; R128-E130 VanDerWaalsContact C-N 3.34Å; R128-E130 PolarHBondContact O-N 3.41Å; E130-L132 PolarHBondContact O-N 2.82Å; E130-G133 PolarHBondContact O-N 3.01Å; E130-F136 HydrophobicContact CG-CD2 4.37Å; E130-F136 HydrophobicContact CG-CE2 3.57Å; E130-F136 HydrophobicContact CG-CZ 4Å; E130-K139 WeakPolarHBondContact OE1-CD 3.36Å; E130-K139 WeakPolarHBondContact OE1-CE 3.45Å; E130-K139 IonicContact OE1-NZ 3.79Å; E130-K139 PolarHBondContact OE1-NZ 3.48Å
131K98.6Very high98.1Very high154 Ų15468.3 Ų68.367%0.6733%0.334SS*.Hα-helixtrans-61.3-30175.9-72.2171.8-174.4168.60113.1E127 R128 G133E127-K131 WeakPolarHBondContact O-CG 3.32Å; E127-K131 PolarHBondContact O-N 3.13Å; E127-K131 VanDerWaalsContact O-N 3.07Å; E127-K131 VanDerWaalsContact OE1-CE 3.29Å; E127-K131 WeakPolarHBondContact OE1-CE 3.21Å; E127-K131 IonicContact OE1-NZ 2.86Å; E127-K131 PolarHBondContact OE1-NZ 3.32Å; R128-K131 PolarHBondContact O-N 2.87Å; K131-G133 VanDerWaalsContact C-N 3.31Å
132L98.5Very high97.9Very high93 Ų9369.5 Ų69.549%0.48734%0.341SS..THydrogen-bonded Turntrans-86.71.9176.8-65.7175000113.2V39 R128 F129 E130 V134V39-L132 HydrophobicContact CG1-CD1 4.44Å; V39-L132 HydrophobicContact CG2-CD1 4.37Å; R128-L132 HydrophobicContact CG-CD1 4.11Å; R128-L132 WeakPolarHBondContact O-CG 3.23Å; R128-L132 PolarHBondContact O-N 3.46Å; R128-L132 VanDerWaalsContact O-N 3.07Å; F129-L132 CarbonylContact O-C 3.58Å; F129-L132 PolarHBondContact O-N 2.79Å; E130-L132 PolarHBondContact O-N 2.82Å; L132-V134 VanDerWaalsContact C-N 3.32Å; L132-V134 HydrophobicContact CB-CG2 4.21Å; L132-V134 PolarHBondContact O-N 3.19Å
133G98.3Very high97.5Very high64 Ų6472 Ų7266%0.6637%0.368SS*.THydrogen-bonded Turntrans72.422.4179.100000114.3F129 E130 K131F129-G133 PolarHBondContact O-N 3Å; E130-G133 PolarHBondContact O-N 3.01Å; K131-G133 VanDerWaalsContact C-N 3.31Å
134V98.7Very high97Very high18 Ų1875.5 Ų75.511%0.10939%0.385CS..PPolyproline II helixtrans-66.3139.1178.5176.40000110.4F35 V39 F129 L132 F136 I151F35-V134 HydrophobicContact CE2-CG1 4.19Å; F35-V134 HydrophobicContact CE2-CG2 4.32Å; V39-V134 HydrophobicContact CG1-CG2 3.57Å; V39-V134 HydrophobicContact CG2-CG2 4.38Å; F129-V134 HydrophobicContact CB-CB 3.89Å; F129-V134 HydrophobicContact CB-CG1 4.29Å; F129-V134 HydrophobicContact CB-CG2 3.96Å; F129-V134 HydrophobicContact CD1-CG2 4.49Å; F129-V134 WeakPolarHBondContact O-CB 3.3Å; F129-V134 WeakPolarHBondContact O-CG2 3.43Å; F129-V134 PolarHBondContact O-N 2.77Å; L132-V134 VanDerWaalsContact C-N 3.32Å; L132-V134 HydrophobicContact CB-CG2 4.21Å; L132-V134 PolarHBondContact O-N 3.19Å; V134-F136 WeakPolarHBondContact O-CD2 3.47Å; V134-I151 HydrophobicContact CG1-CB 3.81Å; V134-I151 HydrophobicContact CG1-CD1 4.13Å; V134-I151 HydrophobicContact CG1-CG1 4.48Å; V134-I151 HydrophobicContact CG1-CG2 3.98Å
135K98.6Very high96.5Very high150 Ų15072.7 Ų72.765%0.65238%0.375SS*.PPolyproline II helixtrans-76.9130.4176-67.2-179.1-177.8175.10110.6I151 Q152K135-I151 CarbonylContact O-C 3.07Å; K135-I151 WeakPolarHBondContact O-CA 3.27Å; K135-Q152 HydrophobicContact CB-CB 4.28Å; K135-Q152 PolarHBondContact O-N 3.23Å
136F98.7Very high96.2Very high43 Ų4375.8 Ų75.819%0.18939%0.385CS..EExtended strand (participates in β ladder)trans-101.8135.6174-77.7-99.6000110.7C126 F129 E130 V134 K139 A149 I151C126-F136 HydrophobicContact CB-CE1 3.89Å; C126-F136 HydrophobicContact CB-CZ 3.81Å; F129-F136 HydrophobicContact CB-CE2 4.02Å; F129-F136 HydrophobicContact CB-CZ 3.81Å; F129-F136 HydrophobicContact CD2-CZ 4.4Å; E130-F136 HydrophobicContact CG-CD2 4.37Å; E130-F136 HydrophobicContact CG-CE2 3.57Å; E130-F136 HydrophobicContact CG-CZ 4Å; V134-F136 WeakPolarHBondContact O-CD2 3.47Å; F136-K139 HydrophobicContact CB-CG 4.07Å; F136-K139 HydrophobicContact CD1-CB 4.48Å; F136-K139 HydrophobicContact CD1-CG 3.93Å; F136-K139 HydrophobicContact CG-CG 3.98Å; F136-A149 HydrophobicContact CE1-CB 4.4Å; F136-I151 HydrophobicContact CD1-CG2 3.77Å; F136-I151 HydrophobicContact CD2-CG2 4.5Å; F136-I151 HydrophobicContact CE1-CG2 3.63Å; F136-I151 HydrophobicContact CE2-CG2 4.37Å; F136-I151 HydrophobicContact CG-CG2 4.23Å; F136-I151 HydrophobicContact CZ-CG2 3.96Å
137V98.2Very high96Very high53 Ų5376 Ų7632%0.32139%0.388SS..EExtended strand (participates in β ladder)trans-83.1-41.3161.8-179.20000109.6F150 Q152 W158V137-F150 HydrophobicContact CB-CB 3.81Å; V137-F150 HydrophobicContact CG1-CB 4.39Å; V137-F150 HydrophobicContact CG2-CB 4.39Å; V137-F150 PolarHBondContact N-O 3.1Å; V137-Q152 HydrophobicContact CG2-CG 3.41Å; V137-Q152 VanDerWaalsContact CG2-CG 3.41Å; V137-W158 HydrophobicContact CB-CD2 4.37Å; V137-W158 HydrophobicContact CB-CZ2 4.38Å; V137-W158 HydrophobicContact CG1-CD2 3.91Å; V137-W158 HydrophobicContact CG1-CE3 3.96Å; V137-W158 HydrophobicContact CG1-CH2 3.38Å; V137-W158 HydrophobicContact CG1-CZ2 3.3Å; V137-W158 HydrophobicContact CG1-CZ3 3.71Å; V137-W158 HydrophobicContact CG2-CD2 3.86Å; V137-W158 HydrophobicContact CG2-CG 3.95Å; V137-W158 HydrophobicContact CG2-CZ2 4.2Å
138K97.7Very high95.9Very high36 Ų3671.7 Ų71.716%0.15737%0.368CS..EExtended strand (participates in β ladder)trans-147.3122.4-179.5-179-166.1175.8-61.30109.4D142 M145 L148 A149 F150K138-D142 WeakPolarHBondContact CE-O 3.33Å; K138-D142 HydrophobicContact CG-CB 3.96Å; K138-D142 PolarHBondContact NZ-O 2.82Å; K138-M145 PolarHBondContact NZ-O 3.32Å; K138-L148 PolarHBondContact NZ-O 2.87Å; K138-A149 VanDerWaalsContact O-CA 3.31Å; K138-A149 WeakPolarHBondContact O-CA 3.45Å; K138-A149 WeakPolarHBondContact O-CB 3.48Å; K138-F150 HydrophobicContact CB-CB 4.24Å; K138-F150 HydrophobicContact CB-CD2 4.36Å; K138-F150 HydrophobicContact CD-CD2 4.23Å; K138-F150 PolarHBondContact N-O 3.03Å; K138-F150 VanDerWaalsContact N-O 3.1Å; K138-F150 PolarHBondContact O-N 3.19Å
139K97.9Very high95.9Very high83 Ų8366.4 Ų66.436%0.36135%0.348SS..  trans-77162.2172.5-61.7-170.3173.9-160.10111.7E130 F136 N141 D142E130-K139 WeakPolarHBondContact OE1-CD 3.36Å; E130-K139 WeakPolarHBondContact OE1-CE 3.45Å; E130-K139 IonicContact OE1-NZ 3.79Å; E130-K139 PolarHBondContact OE1-NZ 3.48Å; F136-K139 HydrophobicContact CB-CG 4.07Å; F136-K139 HydrophobicContact CD1-CB 4.48Å; F136-K139 HydrophobicContact CD1-CG 3.93Å; F136-K139 HydrophobicContact CG-CG 3.98Å; K139-N141 PolarHBondContact O-N 2.81Å; K139-D142 VanDerWaalsContact CB-OD2 3.24Å; K139-D142 WeakPolarHBondContact CB-OD2 3.49Å; K139-D142 PolarHBondContact N-OD2 2.88Å; K139-D142 PolarHBondContact O-N 2.92Å
140P96.3Very high95.9Very high8 Ų867.1 Ų67.15%0.05235%0.351CS..THydrogen-bonded Turntrans-53.2-32.8-179.3-28.535000114.3V122 Y123 C126 K146 G147 L148 A149V122-P140 HydrophobicContact CG1-CB 4.2Å; V122-P140 HydrophobicContact CG1-CG 3.99Å; Y123-P140 HydrophobicContact CD1-CB 3.76Å; Y123-P140 HydrophobicContact CD1-CG 4.32Å; Y123-P140 HydrophobicContact CE1-CB 3.58Å; C126-P140 HydrophobicContact CB-CG 3.58Å; C126-P140 WeakPolarHBondContact SG-CG 3.2Å; P140-K146 CarbonylContact O-C 3.51Å; P140-K146 WeakPolarHBondContact O-CA 3.49Å; P140-G147 PolarHBondContact O-N 2.81Å; P140-L148 WeakPolarHBondContact CA-O 3.43Å; P140-A149 HydrophobicContact CG-CB 4Å
141N94.8Very high95.9Very high96 Ų9662.9 Ų62.951%0.51333%0.332SS..THydrogen-bonded Turntrans-98.82.9-177.9-74-34.6000114.2Y123 K139 K146Y123-N141 WeakPolarHBondContact CE1-OD1 3.27Å; Y123-N141 PolarHBondContact OH-OD1 3.05Å; K139-N141 PolarHBondContact O-N 2.81Å; N141-K146 PolarHBondContact O-NZ 3.05Å
142D93.5Very high95.9Very high77 Ų7758 Ų5841%0.41231%0.311SS..SBendtrans-84.4150.8177.9-63.8-16.8000111.1K138 K139K138-D142 WeakPolarHBondContact CE-O 3.33Å; K138-D142 HydrophobicContact CG-CB 3.96Å; K138-D142 PolarHBondContact NZ-O 2.82Å; K139-D142 VanDerWaalsContact CB-OD2 3.24Å; K139-D142 WeakPolarHBondContact CB-OD2 3.49Å; K139-D142 PolarHBondContact N-OD2 2.88Å; K139-D142 PolarHBondContact O-N 2.92Å
143G89.5Confident95.9Very high57 Ų5754 Ų5459%0.58829%0.29SS*.SBendtrans66.4-161.5176.900000114.4K146G143-K146 WeakPolarHBondContact O-CE 3.35Å; G143-K146 PolarHBondContact O-NZ 2.76Å
144K87Confident95.9Very high181 Ų18154 Ų5479%0.78728%0.279SS*.SBendtrans-81.2-41.9-176.2-67.7-175.3178.3-179.30113.2K146K144-K146 PolarHBondContact O-N 2.85Å; K144-K146 VanDerWaalsContact O-N 3.13Å
145M88.3Confident96Very high83 Ų8354.3 Ų54.341%0.40928%0.28SS..SBendtrans-77.994.1178.9-69.5170.8179.700110K138 L148 I170 C174K138-M145 PolarHBondContact NZ-O 3.32Å; M145-L148 HydrophobicContact CB-CB 4.47Å; M145-L148 HydrophobicContact CB-CD2 4.43Å; M145-L148 HydrophobicContact SD-CD2 4.15Å; M145-I170 HydrophobicContact CB-CG2 3.76Å; M145-I170 HydrophobicContact CG-CG2 3.98Å; M145-C174 HydrophobicContact CE-CB 4.14Å; M145-C174 HydrophobicContact CG-CB 4.46Å; M145-C174 WeakPolarHBondContact CG-SG 3.07Å
146K92.5Very high96Very high83 Ų8347.8 Ų47.836%0.36126%0.255SS..THydrogen-bonded Turntrans-77146174.6-55.7-55.2-172.6-164.90110.1P140 N141 G143 K144 L148 I170P140-K146 CarbonylContact O-C 3.51Å; P140-K146 WeakPolarHBondContact O-CA 3.49Å; N141-K146 PolarHBondContact O-NZ 3.05Å; G143-K146 WeakPolarHBondContact O-CE 3.35Å; G143-K146 PolarHBondContact O-NZ 2.76Å; K144-K146 PolarHBondContact O-N 2.85Å; K144-K146 VanDerWaalsContact O-N 3.13Å; K146-L148 VanDerWaalsContact C-N 3.35Å; K146-I170 VanDerWaalsContact O-CD1 3.22Å; K146-I170 WeakPolarHBondContact O-CD1 3.19Å; K146-I170 VanDerWaalsContact O-CG1 3.25Å; K146-I170 WeakPolarHBondContact O-CG1 3.33Å
147G94.5Very high96Very high8 Ų846.5 Ų46.58%0.08225%0.249CC..THydrogen-bonded Turntrans80.712.9-179.200000114.8V122 Y123 P140V122-G147 WeakPolarHBondContact CG2-O 3.49Å; Y123-G147 PolarHBondContact OH-N 3.23Å; P140-G147 PolarHBondContact O-N 2.81Å
148L96.7Very high96Very high8 Ų847.3 Ų47.34%0.04225%0.247CC..  trans-127137.7175.5-173.574.8000109.8K138 P140 M145 K146 F150 E160 F162K138-L148 PolarHBondContact NZ-O 2.87Å; P140-L148 WeakPolarHBondContact CA-O 3.43Å; M145-L148 HydrophobicContact CB-CB 4.47Å; M145-L148 HydrophobicContact CB-CD2 4.43Å; M145-L148 HydrophobicContact SD-CD2 4.15Å; K146-L148 VanDerWaalsContact C-N 3.35Å; L148-F150 HydrophobicContact CD2-CE2 4.1Å; L148-E160 HydrophobicContact CD1-CG 3.96Å; L148-E160 WeakPolarHBondContact CD1-OE1 3.46Å; L148-F162 HydrophobicContact CD1-CB 3.48Å; L148-F162 VanDerWaalsContact CD1-CB 3.48Å
149A98.2Very high96.1Very high0 Ų045.6 Ų45.60%024%0.239CC..EExtended strand (participates in β ladder)trans-133160.1179.400000113.1V122 C126 F136 K138 P140 I161V122-A149 HydrophobicContact CG1-CB 4.3Å; C126-A149 VanDerWaalsContact SG-CB 3.57Å; F136-A149 HydrophobicContact CE1-CB 4.4Å; K138-A149 VanDerWaalsContact O-CA 3.31Å; K138-A149 WeakPolarHBondContact O-CA 3.45Å; K138-A149 WeakPolarHBondContact O-CB 3.48Å; P140-A149 HydrophobicContact CG-CB 4Å; A149-I161 HydrophobicContact CB-CB 4.33Å; A149-I161 PolarHBondContact N-O 3.14Å; A149-I161 VanDerWaalsContact N-O 3.12Å; A149-I161 PolarHBondContact O-N 3.22Å
150F98.7Very high96.1Very high26 Ų2643.6 Ų43.611%0.11423%0.231CC..EExtended strand (participates in β ladder)trans-130.4125.6170-76-91.8000109.2H114 V137 K138 L148 W158 I159 E160H114-F150 HydrophobicContact CB-CE1 4.25Å; H114-F150 AromaticContact CD2-CE1 3.96Å; H114-F150 AromaticContact CE1-CE1 3.79Å; H114-F150 AromaticContact CG-CE1 3.7Å; H114-F150 AromaticContact ND1-CE1 3.6Å; V137-F150 HydrophobicContact CB-CB 3.81Å; V137-F150 HydrophobicContact CG1-CB 4.39Å; V137-F150 HydrophobicContact CG2-CB 4.39Å; V137-F150 PolarHBondContact N-O 3.1Å; K138-F150 HydrophobicContact CB-CB 4.24Å; K138-F150 HydrophobicContact CB-CD2 4.36Å; K138-F150 HydrophobicContact CD-CD2 4.23Å; K138-F150 PolarHBondContact N-O 3.03Å; K138-F150 VanDerWaalsContact N-O 3.1Å; K138-F150 PolarHBondContact O-N 3.19Å; L148-F150 HydrophobicContact CD2-CE2 4.1Å; F150-W158 HydrophobicContact CD1-CB 4.32Å; F150-W158 HydrophobicContact CD1-CE3 4.13Å; F150-W158 HydrophobicContact CG-CE3 4.49Å; F150-I159 WeakPolarHBondContact CA-O 3.28Å; F150-E160 HydrophobicContact CD1-CB 4.02Å; F150-E160 HydrophobicContact CD1-CG 4.5Å; F150-E160 HydrophobicContact CE1-CB 3.49Å; F150-E160 VanDerWaalsContact CE1-CB 3.49Å; F150-E160 HydrophobicContact CE1-CG 3.85Å; F150-E160 HydrophobicContact CE2-CG 4.15Å; F150-E160 HydrophobicContact CZ-CB 3.84Å; F150-E160 HydrophobicContact CZ-CG 3.63Å
151I98.8Very high96.2Very high0 Ų043.2 Ų43.20%023%0.229CC..EExtended strand (participates in β ladder)trans-109.6169.6172.565.3176.1000110.2F35 L40 F129 V134 K135 F136 W158 I159 I161F35-I151 HydrophobicContact CZ-CD1 4.06Å; L40-I151 HydrophobicContact CD2-CD1 4.05Å; F129-I151 HydrophobicContact CD2-CD1 4.28Å; F129-I151 HydrophobicContact CD2-CG2 4.11Å; F129-I151 HydrophobicContact CE2-CD1 4.2Å; F129-I151 HydrophobicContact CZ-CD1 4.49Å; V134-I151 HydrophobicContact CG1-CB 3.81Å; V134-I151 HydrophobicContact CG1-CD1 4.13Å; V134-I151 HydrophobicContact CG1-CG1 4.48Å; V134-I151 HydrophobicContact CG1-CG2 3.98Å; K135-I151 CarbonylContact O-C 3.07Å; K135-I151 WeakPolarHBondContact O-CA 3.27Å; F136-I151 HydrophobicContact CD1-CG2 3.77Å; F136-I151 HydrophobicContact CD2-CG2 4.5Å; F136-I151 HydrophobicContact CE1-CG2 3.63Å; F136-I151 HydrophobicContact CE2-CG2 4.37Å; F136-I151 HydrophobicContact CG-CG2 4.23Å; F136-I151 HydrophobicContact CZ-CG2 3.96Å; I151-W158 WeakPolarHBondContact O-CA 3.42Å; I151-I159 HydrophobicContact CD1-CB 4.45Å; I151-I159 HydrophobicContact CG1-CB 3.81Å; I151-I159 HydrophobicContact CG1-CG2 4.37Å; I151-I159 PolarHBondContact N-O 3.5Å; I151-I159 PolarHBondContact O-N 3.24Å; I151-I161 HydrophobicContact CD1-CD1 4.06Å; I151-I161 HydrophobicContact CD1-CG1 4.37Å; I151-I161 HydrophobicContact CG1-CD1 4.35Å; I151-I161 HydrophobicContact CG1-CG1 4.33Å; I151-I161 HydrophobicContact CG2-CG1 4.48Å
152Q98.8Very high96.3Very high51 Ų5140.6 Ų40.624%0.23821%0.213CC..EExtended strand (participates in β ladder)trans-113.4142.5171.1-58.7-171.4-76.700111.5F35 K135 V137 G156 Y157F35-Q152 WeakPolarHBondContact CZ-O 3.14Å; K135-Q152 HydrophobicContact CB-CB 4.28Å; K135-Q152 PolarHBondContact O-N 3.23Å; V137-Q152 HydrophobicContact CG2-CG 3.41Å; V137-Q152 VanDerWaalsContact CG2-CG 3.41Å; Q152-G156 PolarHBondContact NE2-O 2.76Å; Q152-G156 VanDerWaalsContact NE2-O 3.1Å; Q152-Y157 WeakPolarHBondContact CA-O 3.43Å
153D98.9Very high96.5Very high8 Ų837.7 Ų37.74%0.04320%0.197CC..  trans-78.3179.316487.8-26.8000111.2F35 Y36 D155 G156 Y157 I159F35-D153 HydrophobicContact CD1-CB 3.97Å; F35-D153 HydrophobicContact CE1-CB 3.71Å; F35-D153 HydrophobicContact CZ-CB 4.26Å; Y36-D153 HydrophobicContact CE2-CB 4.44Å; Y36-D153 PolarHBondContact OH-OD2 3.31Å; Y36-D153 VanDerWaalsContact OH-OD2 3.09Å; D153-D155 PolarHBondContact O-N 3.33Å; D153-D155 PolarHBondContact OD1-N 2.78Å; D153-D155 VanDerWaalsContact OD1-N 3.1Å; D153-G156 PolarHBondContact O-N 3.19Å; D153-G156 VanDerWaalsContact O-N 3.09Å; D153-G156 PolarHBondContact OD1-N 2.86Å; D153-Y157 PolarHBondContact N-O 3.23Å; D153-Y157 VanDerWaalsContact N-O 3.14Å; D153-Y157 PolarHBondContact OD1-N 3.01Å; D153-Y157 WeakPolarHBondContact OD2-CD2 3.3Å; D153-I159 HydrophobicContact CB-CD1 4.1Å
154P98.7Very high96.9Very high66 Ų6638.5 Ų38.543%0.42919%0.192SC..THydrogen-bonded Turntrans-60.1-30.3179.8-26.937.6000114.7A31 F35 G156A31-P154 HydrophobicContact CB-CB 4.06Å; A31-P154 HydrophobicContact CB-CG 4.22Å; F35-P154 HydrophobicContact CB-CG 3.73Å; F35-P154 HydrophobicContact CD2-CG 4.46Å; F35-P154 HydrophobicContact CG-CG 4.1Å; P154-G156 VanDerWaalsContact C-N 3.33Å
155D98.8Very high97.3Very high23 Ų2338.2 Ų38.212%0.12319%0.193CC..THydrogen-bonded Turntrans-86.7-5.3178.5-75-84.9000112.7V26 K27 S32 D153 Y157V26-D155 WeakPolarHBondContact CA-OD2 3.34Å; V26-D155 WeakPolarHBondContact CB-OD2 3.3Å; K27-D155 WeakPolarHBondContact CB-OD1 3.36Å; K27-D155 PolarHBondContact N-OD1 3.38Å; K27-D155 PolarHBondContact N-OD2 3.03Å; S32-D155 PolarHBondContact OG-OD2 3.07Å; D153-D155 PolarHBondContact O-N 3.33Å; D153-D155 PolarHBondContact OD1-N 2.78Å; D153-D155 VanDerWaalsContact OD1-N 3.1Å; D155-Y157 HydrophobicContact CB-CD2 3.72Å; D155-Y157 HydrophobicContact CB-CE2 3.63Å
156G98.6Very high97.5Very high14 Ų1437 Ų3714%0.14419%0.191CC..  trans88.37176.900000114.6N104 Q152 D153 P154N104-G156 WeakPolarHBondContact CB-O 3.31Å; N104-G156 PolarHBondContact ND2-O 2.93Å; Q152-G156 PolarHBondContact NE2-O 2.76Å; Q152-G156 VanDerWaalsContact NE2-O 3.1Å; D153-G156 PolarHBondContact O-N 3.19Å; D153-G156 VanDerWaalsContact O-N 3.09Å; D153-G156 PolarHBondContact OD1-N 2.86Å; P154-G156 VanDerWaalsContact C-N 3.33Å
157Y98.9Very high97.4Very high16 Ų1635.9 Ų35.96%0.06319%0.189CC..  trans-62.5140.5170.8-62.9-73.1000110.4L24 R25 N104 F112 Q152 D153 D155L24-Y157 HydrophobicContact CB-CD2 4.47Å; L24-Y157 HydrophobicContact CB-CE2 4.11Å; L24-Y157 HydrophobicContact CD1-CD2 4.02Å; L24-Y157 HydrophobicContact CD1-CE2 4.46Å; L24-Y157 HydrophobicContact CD1-CG 4.04Å; L24-Y157 HydrophobicContact CD2-CD1 4.08Å; L24-Y157 HydrophobicContact CD2-CE1 3.99Å; L24-Y157 HydrophobicContact CD2-CG 4.42Å; R25-Y157 WeakPolarHBondContact O-CE2 3.42Å; R25-Y157 PolarHBondContact O-OH 3.2Å; N104-Y157 HydrophobicContact CB-CD1 3.98Å; F112-Y157 HydrophobicContact CD1-CD1 4.26Å; F112-Y157 AromaticContact CE1-CD1 3.92Å; F112-Y157 HydrophobicContact CE1-CD1 3.92Å; Q152-Y157 WeakPolarHBondContact CA-O 3.43Å; D153-Y157 PolarHBondContact N-O 3.23Å; D153-Y157 VanDerWaalsContact N-O 3.14Å; D153-Y157 PolarHBondContact OD1-N 3.01Å; D153-Y157 WeakPolarHBondContact OD2-CD2 3.3Å; D155-Y157 HydrophobicContact CB-CD2 3.72Å; D155-Y157 HydrophobicContact CB-CE2 3.63Å
158W98.8Very high97.1Very high70 Ų7039.9 Ų39.927%0.26521%0.208SC..EExtended strand (participates in β ladder)trans-82.7140.1-179.4-70.519000109.9N106 H114 I115 V137 F150 I151N106-W158 HydrophobicContact CB-CD2 4.35Å; N106-W158 HydrophobicContact CB-CH2 4.44Å; N106-W158 HydrophobicContact CB-CZ2 4.08Å; H114-W158 VanDerWaalsContact CA-O 3.22Å; H114-W158 WeakPolarHBondContact CA-O 3.27Å; H114-W158 HydrophobicContact CB-CB 3.83Å; H114-W158 WeakPolarHBondContact CB-O 3.3Å; I115-W158 PolarHBondContact N-O 2.99Å; V137-W158 HydrophobicContact CB-CD2 4.37Å; V137-W158 HydrophobicContact CB-CZ2 4.38Å; V137-W158 HydrophobicContact CG1-CD2 3.91Å; V137-W158 HydrophobicContact CG1-CE3 3.96Å; V137-W158 HydrophobicContact CG1-CH2 3.38Å; V137-W158 HydrophobicContact CG1-CZ2 3.3Å; V137-W158 HydrophobicContact CG1-CZ3 3.71Å; V137-W158 HydrophobicContact CG2-CD2 3.86Å; V137-W158 HydrophobicContact CG2-CG 3.95Å; V137-W158 HydrophobicContact CG2-CZ2 4.2Å; F150-W158 HydrophobicContact CD1-CB 4.32Å; F150-W158 HydrophobicContact CD1-CE3 4.13Å; F150-W158 HydrophobicContact CG-CE3 4.49Å; I151-W158 WeakPolarHBondContact O-CA 3.42Å
159I98.9Very high96.7Very high0 Ų042.7 Ų42.70%023%0.233CC..EExtended strand (participates in β ladder)trans-127.9114.5176.5-54.2-179.8000107.6F35 Y36 L40 I115 I117 F150 I151 D153 I161F35-I159 HydrophobicContact CE1-CD1 3.76Å; F35-I159 HydrophobicContact CZ-CD1 4.34Å; Y36-I159 HydrophobicContact CE1-CD1 3.85Å; L40-I159 HydrophobicContact CD1-CD1 3.7Å; I115-I159 HydrophobicContact CD1-CD1 4.18Å; I115-I159 HydrophobicContact CD1-CG1 4.09Å; I115-I159 HydrophobicContact CD1-CG2 4.47Å; I115-I159 HydrophobicContact CG1-CB 4.33Å; I115-I159 HydrophobicContact CG1-CD1 4.47Å; I115-I159 HydrophobicContact CG1-CG1 3.83Å; I115-I159 HydrophobicContact CG1-CG2 4.16Å; I115-I159 CarbonylContact O-C 3.52Å; I115-I159 WeakPolarHBondContact O-CA 3.49Å; I117-I159 HydrophobicContact CG1-CG2 3.67Å; F150-I159 WeakPolarHBondContact CA-O 3.28Å; I151-I159 HydrophobicContact CD1-CB 4.45Å; I151-I159 HydrophobicContact CG1-CB 3.81Å; I151-I159 HydrophobicContact CG1-CG2 4.37Å; I151-I159 PolarHBondContact N-O 3.5Å; I151-I159 PolarHBondContact O-N 3.24Å; D153-I159 HydrophobicContact CB-CD1 4.1Å; I159-I161 HydrophobicContact CG2-CD1 4.01Å
160E98.6Very high96.2Very high40 Ų4043.4 Ų43.419%0.18724%0.236CC..EExtended strand (participates in β ladder)trans-74.1134.7174.7-171.2175.2-154.200110.2H114 I115 G116 I117 L148 F150 F162H114-E160 IonicContact CD2-OE2 3.69Å; H114-E160 IonicContact NE2-OE2 2.68Å; I115-E160 PolarHBondContact O-N 3.27Å; G116-E160 WeakPolarHBondContact CA-O 3.46Å; I117-E160 PolarHBondContact N-O 3.18Å; L148-E160 HydrophobicContact CD1-CG 3.96Å; L148-E160 WeakPolarHBondContact CD1-OE1 3.46Å; F150-E160 HydrophobicContact CD1-CB 4.02Å; F150-E160 HydrophobicContact CD1-CG 4.5Å; F150-E160 HydrophobicContact CE1-CB 3.49Å; F150-E160 VanDerWaalsContact CE1-CB 3.49Å; F150-E160 HydrophobicContact CE1-CG 3.85Å; F150-E160 HydrophobicContact CE2-CG 4.15Å; F150-E160 HydrophobicContact CZ-CB 3.84Å; F150-E160 HydrophobicContact CZ-CG 3.63Å; E160-F162 HydrophobicContact CG-CD1 4.22Å
161I98.7Very high95.6Very high0 Ų044.5 Ų44.50%025%0.245CC..EExtended strand (participates in β ladder)trans-118.7115.3175.8-50.5-62.4000107.8I117 V119 V122 A125 F129 A149 I151 I159I117-I161 HydrophobicContact CB-CD1 4.08Å; I117-I161 HydrophobicContact CG1-CD1 4.47Å; V119-I161 HydrophobicContact CG1-CG2 4.11Å; V119-I161 HydrophobicContact CG2-CG2 3.57Å; V122-I161 HydrophobicContact CG1-CG2 4.34Å; A125-I161 HydrophobicContact CB-CG2 4.4Å; F129-I161 HydrophobicContact CE2-CD1 3.94Å; F129-I161 HydrophobicContact CE2-CG1 3.95Å; F129-I161 HydrophobicContact CE2-CG2 4.26Å; F129-I161 HydrophobicContact CZ-CD1 4.34Å; A149-I161 HydrophobicContact CB-CB 4.33Å; A149-I161 PolarHBondContact N-O 3.14Å; A149-I161 VanDerWaalsContact N-O 3.12Å; A149-I161 PolarHBondContact O-N 3.22Å; I151-I161 HydrophobicContact CD1-CD1 4.06Å; I151-I161 HydrophobicContact CD1-CG1 4.37Å; I151-I161 HydrophobicContact CG1-CD1 4.35Å; I151-I161 HydrophobicContact CG1-CG1 4.33Å; I151-I161 HydrophobicContact CG2-CG1 4.48Å; I159-I161 HydrophobicContact CG2-CD1 4.01Å
162F97.6Very high95Very high42 Ų4250.7 Ų50.718%0.18427%0.272CS..EExtended strand (participates in β ladder)trans-141.3154.8-172.670.3-82.2000112.4I117 A118 V119 L148 E160 P164 L167I117-F162 PolarHBondContact O-N 3.22Å; A118-F162 CarbonylContact C-O 3.54Å; A118-F162 VanDerWaalsContact CA-O 3.29Å; A118-F162 WeakPolarHBondContact CA-O 3.17Å; A118-F162 HydrophobicContact CB-CE1 4.3Å; A118-F162 HydrophobicContact CB-CE2 4.02Å; A118-F162 HydrophobicContact CB-CZ 3.85Å; V119-F162 PolarHBondContact N-O 3.34Å; L148-F162 HydrophobicContact CD1-CB 3.48Å; L148-F162 VanDerWaalsContact CD1-CB 3.48Å; E160-F162 HydrophobicContact CG-CD1 4.22Å; F162-P164 HydrophobicContact CD2-CG 4.26Å; F162-P164 HydrophobicContact CE2-CG 3.9Å; F162-L167 HydrophobicContact CD2-CD2 4.31Å
163N97.7Very high94.2Very high15 Ų1554.3 Ų54.38%0.0829%0.289CS..  trans-107.1116.5167.3174.2-15.3000108.7V119 P120 V122 E165 T166 L167V119-N163 WeakPolarHBondContact O-CA 3.49Å; V119-N163 VanDerWaalsContact O-CB 3.28Å; V119-N163 WeakPolarHBondContact O-CB 3.16Å; P120-N163 PolarHBondContact O-ND2 2.98Å; V122-N163 HydrophobicContact CG2-CB 4.06Å; N163-E165 PolarHBondContact O-N 2.77Å; N163-E165 WeakPolarHBondContact OD1-CB 3.46Å; N163-E165 PolarHBondContact OD1-N 3.32Å; N163-T166 HydrophobicContact CB-CG2 4.32Å; N163-T166 WeakPolarHBondContact CB-OG1 3.17Å; N163-T166 PolarHBondContact O-N 2.92Å; N163-T166 VanDerWaalsContact O-N 3.08Å; N163-T166 PolarHBondContact O-OG1 3.47Å; N163-L167 PolarHBondContact O-N 3.24Å; N163-L167 VanDerWaalsContact O-N 3.12Å
164P96.5Very high93.4Very high74 Ų7456.4 Ų56.448%0.48130%0.304SS..Hα-helixtrans-53.7-36.2179.8-24.632.2000114.4A118 F162 T166 L167A118-P164 HydrophobicContact CB-CG 3.75Å; F162-P164 HydrophobicContact CD2-CG 4.26Å; F162-P164 HydrophobicContact CE2-CG 3.9Å; P164-T166 VanDerWaalsContact C-N 3.29Å; P164-T166 PolarHBondContact O-N 3.47Å; P164-L167 PolarHBondContact O-N 2.83Å
165E95.8Very high92.5Very high175 Ų17556.6 Ų56.682%0.81832%0.318SS*.Hα-helixtrans-69.2-29.8-178.1-58.8-177.7168.200112.2N163N163-E165 PolarHBondContact O-N 2.77Å; N163-E165 WeakPolarHBondContact OD1-CB 3.46Å; N163-E165 PolarHBondContact OD1-N 3.32Å
166T93.3Very high91.5Very high58 Ų5857.1 Ų57.136%0.35633%0.328SS..Hα-helixtrans-94.3-16.2-178.6650000113.1N163 P164 N168 A169 I170N163-T166 HydrophobicContact CB-CG2 4.32Å; N163-T166 WeakPolarHBondContact CB-OG1 3.17Å; N163-T166 PolarHBondContact O-N 2.92Å; N163-T166 VanDerWaalsContact O-N 3.08Å; N163-T166 PolarHBondContact O-OG1 3.47Å; P164-T166 VanDerWaalsContact C-N 3.29Å; P164-T166 PolarHBondContact O-N 3.47Å; T166-N168 VanDerWaalsContact C-N 3.32Å; T166-N168 PolarHBondContact O-N 3.46Å; T166-A169 WeakPolarHBondContact O-CB 3.38Å; T166-A169 PolarHBondContact O-N 3Å; T166-I170 WeakPolarHBondContact O-CG1 3.04Å; T166-I170 PolarHBondContact O-N 2.9Å
167L89.2Confident89.9Confident60 Ų6065.3 Ų65.331%0.31438%0.376SS..Hα-helixtrans-59.8-40.8-169.3-169.263.8000112.4F162 N163 P164 A169 I170 T171F162-L167 HydrophobicContact CD2-CD2 4.31Å; N163-L167 PolarHBondContact O-N 3.24Å; N163-L167 VanDerWaalsContact O-N 3.12Å; P164-L167 PolarHBondContact O-N 2.83Å; L167-A169 VanDerWaalsContact C-N 3.32Å; L167-A169 PolarHBondContact O-N 3.33Å; L167-I170 PolarHBondContact O-N 2.82Å; L167-T171 PolarHBondContact O-N 3.02Å; L167-T171 PolarHBondContact O-OG1 3.37Å; L167-T171 VanDerWaalsContact O-OG1 3.07Å
168N88.7Confident89.5Confident91 Ų9167.8 Ų67.849%0.48739%0.392SS..Hα-helixtrans-60-40.9177.5-17320.9000112.5T166 I170 T171 K172T166-N168 VanDerWaalsContact C-N 3.32Å; T166-N168 PolarHBondContact O-N 3.46Å; N168-I170 VanDerWaalsContact C-N 3.35Å; N168-T171 PolarHBondContact O-N 2.91Å; N168-K172 WeakPolarHBondContact O-CG 3.46Å; N168-K172 PolarHBondContact O-N 3.03Å; N168-K172 WeakPolarHBondContact OD1-CE 3.14Å
169A89.5Confident89Confident68 Ų6867.7 Ų67.756%0.56240%0.399SS*.Hα-helixtrans-65.5-40.6177.900000111.5T166 L167 K172 Q173T166-A169 WeakPolarHBondContact O-CB 3.38Å; T166-A169 PolarHBondContact O-N 3Å; L167-A169 VanDerWaalsContact C-N 3.32Å; L167-A169 PolarHBondContact O-N 3.33Å; A169-K172 PolarHBondContact O-N 3.35Å; A169-Q173 PolarHBondContact O-N 3.48Å
170I86.4Confident88.5Confident14 Ų1471.4 Ų71.47%0.07242%0.421CS..Hα-helixtrans-64.2-44.9176.9-59.2171.4000110.7M145 K146 T166 L167 N168 Q173 C174M145-I170 HydrophobicContact CB-CG2 3.76Å; M145-I170 HydrophobicContact CG-CG2 3.98Å; K146-I170 VanDerWaalsContact O-CD1 3.22Å; K146-I170 WeakPolarHBondContact O-CD1 3.19Å; K146-I170 VanDerWaalsContact O-CG1 3.25Å; K146-I170 WeakPolarHBondContact O-CG1 3.33Å; T166-I170 WeakPolarHBondContact O-CG1 3.04Å; T166-I170 PolarHBondContact O-N 2.9Å; L167-I170 PolarHBondContact O-N 2.82Å; N168-I170 VanDerWaalsContact C-N 3.35Å; I170-Q173 WeakPolarHBondContact O-CB 3.22Å; I170-Q173 PolarHBondContact O-N 3.34Å; I170-C174 PolarHBondContact O-N 2.68Å
171T86.2Confident87.9Confident50 Ų5073.3 Ų73.331%0.30743%0.434SS..Hα-helixtrans-60.4-47.6178.1-62.10000111.4L167 N168 Q173 C174 G175 G176L167-T171 PolarHBondContact O-N 3.02Å; L167-T171 PolarHBondContact O-OG1 3.37Å; L167-T171 VanDerWaalsContact O-OG1 3.07Å; N168-T171 PolarHBondContact O-N 2.91Å; T171-Q173 VanDerWaalsContact C-N 3.34Å; T171-Q173 PolarHBondContact O-N 3.4Å; T171-C174 PolarHBondContact O-N 3.15Å; T171-G175 PolarHBondContact O-N 2.89Å; T171-G176 PolarHBondContact O-N 2.71Å
172K86.7Confident87.2Confident130 Ų13077.9 Ų77.957%0.56546%0.462SS*.Hα-helixtrans-61.9-39177.2-74.5-179.2178.4-179.50112.8N168 A169 C174 G175N168-K172 WeakPolarHBondContact O-CG 3.46Å; N168-K172 PolarHBondContact O-N 3.03Å; N168-K172 WeakPolarHBondContact OD1-CE 3.14Å; A169-K172 PolarHBondContact O-N 3.35Å; K172-C174 PolarHBondContact O-N 2.86Å; K172-G175 PolarHBondContact O-N 3.13Å
173Q82.1Confident86.5Confident126 Ų12680.3 Ų80.359%0.58948%0.48SS*.Hα-helixtrans-58.5-28.7175.6-174.3-178.511.400112.3A169 I170 T171A169-Q173 PolarHBondContact O-N 3.48Å; I170-Q173 WeakPolarHBondContact O-CB 3.22Å; I170-Q173 PolarHBondContact O-N 3.34Å; T171-Q173 VanDerWaalsContact C-N 3.34Å; T171-Q173 PolarHBondContact O-N 3.4Å
174C81.4Confident85.7Confident52 Ų5284.9 Ų84.935%0.35151%0.509SS..THydrogen-bonded Turntrans-96.38.8-180-60.70000113.7M145 I170 T171 K172 G176M145-C174 HydrophobicContact CE-CB 4.14Å; M145-C174 HydrophobicContact CG-CB 4.46Å; M145-C174 WeakPolarHBondContact CG-SG 3.07Å; I170-C174 PolarHBondContact O-N 2.68Å; T171-C174 PolarHBondContact O-N 3.15Å; K172-C174 PolarHBondContact O-N 2.86Å; C174-G176 VanDerWaalsContact C-N 3.33Å
175G80.4Confident84.9Confident71 Ų7185.8 Ų85.873%0.73251%0.511SS*.THydrogen-bonded Turntrans79.212-179.700000114.6T171 K172T171-G175 PolarHBondContact O-N 2.89Å; K172-G175 PolarHBondContact O-N 3.13Å
176G76.8Confident83.9Confident33 Ų3378.3 Ų78.334%0.3449%0.485SS..  trans-76.6149.5171.500000111.8T171 C174T171-G176 PolarHBondContact O-N 2.71Å; C174-G176 VanDerWaalsContact C-N 3.33Å
177T66.6Low83.1Confident187 Ų18780.2 Ų80.2100%1.14750%0.497SS*.  trans-97.20174.956.10000111.8

Retrieved 177 of 177 residues in 121.4 ms (Link to these results)

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