A0A077ZBD8_TRITR Loading...

Major sperm protein

Central component in molecular interactions underlying sperm crawling. Forms an extensive filament system that extends from sperm villipoda, along the leading edge of the pseudopod.

AlphaFold DB , UniProt , Accession A0A077ZBD8, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 262 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
1M40Very low71.6Confident231 Ų231107.8 Ų107.8100%1.13855%0.551SS**  0128.10-69.7-154.4172.800107.7G3M1-G3 PolarHBondContact O-N 3.26Å
2P46Very low71.4Confident124 Ų124100 Ų10081%0.80552%0.517SS*.  trans-61.8107.917126.5-30.8000107.1K4P2-K4 PolarHBondContact O-N 3.34Å
3G50.5Low71Confident49 Ų4999.1 Ų99.151%0.50552%0.519SS..  trans-55.2127.7177.300000108M1 Y5M1-G3 PolarHBondContact O-N 3.26Å; G3-Y5 VanDerWaalsContact C-N 3.26Å; G3-Y5 VanDerWaalsContact O-CD2 3.23Å; G3-Y5 WeakPolarHBondContact O-CD2 3.26Å; G3-Y5 PolarHBondContact O-N 2.94Å
4K69.8Low70.5Confident211 Ų21197.5 Ų97.592%0.91750%0.504SS*.  trans-58.398170.8-75.5-178179.2178.70106.4P2 L6P2-K4 PolarHBondContact O-N 3.34Å; K4-L6 PolarHBondContact O-N 3.41Å
5Y68.4Low69.8Low197 Ų197102.4 Ų102.477%0.77352%0.52SS*.  trans-60130178-65.6-82.8000108.2G3 K7G3-Y5 VanDerWaalsContact C-N 3.26Å; G3-Y5 VanDerWaalsContact O-CD2 3.23Å; G3-Y5 WeakPolarHBondContact O-CD2 3.26Å; G3-Y5 PolarHBondContact O-N 2.94Å; Y5-K7 PolarHBondContact O-N 2.96Å
6L84.8Confident69.8Low152 Ų152103.1 Ų103.180%0.79652%0.521SS*.  trans-53.7131.8170.6-69.5163.6000108.1K4 L112K4-L6 PolarHBondContact O-N 3.41Å; L6-L112 HydrophobicContact CB-CD1 3.79Å; L6-L112 VanDerWaalsContact O-CD1 3.25Å; L6-L112 WeakPolarHBondContact O-CD1 3.18Å
7K88.6Confident70.4Confident115 Ų115104.6 Ų104.650%0.553%0.525SS..  trans-144.5142.9176.258.2177.8173.3174.70109Y5 I9Y5-K7 PolarHBondContact O-N 2.96Å; K7-I9 HydrophobicContact CD-CD1 4.43Å; K7-I9 HydrophobicContact CD-CG1 4.39Å; K7-I9 HydrophobicContact CG-CG1 4.34Å
8L87.6Confident71.1Confident15 Ų15102.9 Ų102.98%0.07951%0.512CS..EExtended strand (participates in β ladder)trans-91.7121.7174-16963.9000108.6K20 V22 V63 L112 P113 I114 R115L8-K20 HydrophobicContact CD1-CB 3.9Å; L8-K20 HydrophobicContact CD1-CG 4.41Å; L8-K20 HydrophobicContact CD2-CB 4.37Å; L8-K20 HydrophobicContact CG-CB 4.39Å; L8-V22 HydrophobicContact CD1-CG2 3.95Å; L8-V22 HydrophobicContact CD2-CG2 4.32Å; L8-V63 HydrophobicContact CD2-CB 4.28Å; L8-V63 HydrophobicContact CD2-CG1 4.13Å; L8-V63 HydrophobicContact CD2-CG2 4.45Å; L8-L112 HydrophobicContact CB-CD2 4.16Å; L8-L112 HydrophobicContact CB-CG 4.4Å; L8-P113 PolarHBondContact N-O 2.85Å; L8-I114 HydrophobicContact CB-CG1 4.29Å; L8-I114 HydrophobicContact CD2-CD1 4.44Å; L8-I114 HydrophobicContact CD2-CG1 4.21Å; L8-I114 CarbonylContact O-C 3.53Å; L8-I114 WeakPolarHBondContact O-CA 3.34Å; L8-R115 PolarHBondContact O-N 3.48Å
9I86.2Confident72.1Confident43 Ų43101.1 Ų101.122%0.22150%0.503CS..EExtended strand (participates in β ladder)trans-105.3123.8178-58.2177.2000109K7 K20 R115 R117K7-I9 HydrophobicContact CD-CD1 4.43Å; K7-I9 HydrophobicContact CD-CG1 4.39Å; K7-I9 HydrophobicContact CG-CG1 4.34Å; I9-K20 VanDerWaalsContact O-CE 3.26Å; I9-K20 WeakPolarHBondContact O-CE 3.4Å; I9-R115 WeakPolarHBondContact CA-O 3.49Å; I9-R117 HydrophobicContact CG2-CB 4.45Å; I9-R117 HydrophobicContact CG2-CG 3.95Å
10I83.9Confident73.2Confident6 Ų699.3 Ų99.33%0.03149%0.492CS..EExtended strand (participates in β ladder)trans-107.7104171-59.3178.1000107R18 K20 Y44 L65 I114 R115 F116 R117I10-R18 HydrophobicContact CG2-CB 3.62Å; I10-R18 HydrophobicContact CG2-CG 3.73Å; I10-K20 HydrophobicContact CG1-CG 4.04Å; I10-Y44 HydrophobicContact CD1-CE1 4.13Å; I10-L65 HydrophobicContact CD1-CB 4.25Å; I10-L65 HydrophobicContact CG2-CD2 4.35Å; I10-I114 HydrophobicContact CD1-CG2 3.66Å; I10-I114 HydrophobicContact CG1-CG2 4.1Å; I10-R115 PolarHBondContact N-O 2.87Å; I10-F116 HydrophobicContact CB-CD1 4.03Å; I10-F116 HydrophobicContact CB-CE1 4.38Å; I10-F116 HydrophobicContact CD1-CE1 4.16Å; I10-F116 HydrophobicContact CG2-CD1 4.35Å; I10-F116 WeakPolarHBondContact O-CA 3.28Å; I10-R117 PolarHBondContact O-N 2.83Å
11S81.4Confident74.2Confident43 Ų4398 Ų9830%0.30148%0.482SS..EExtended strand (participates in β ladder)trans-95.5146.7177.5-550000110.6
12G69.7Low76.8Confident14 Ų1488.1 Ų88.114%0.14444%0.435CS..SBendtrans149.2164.2169.300000113.1R117G12-R117 PolarHBondContact N-O 3.38Å; G12-R117 VanDerWaalsContact N-O 3.15Å
13T66.6Low79.2Confident88 Ų8886.2 Ų86.254%0.5442%0.421SS..  trans-68156.2161.9510000109.6
14Y63.4Low81.3Confident77 Ų7784.9 Ų84.930%0.30240%0.403SS..THydrogen-bonded Turntrans-50.8153.9168.1-51.9-62.5000109.4F73 I118Y14-F73 AromaticContact CD1-CD2 3.77Å; Y14-F73 HydrophobicContact CD1-CD2 3.77Å; Y14-F73 HydrophobicContact CD1-CE1 4.22Å; Y14-F73 AromaticContact CD1-CE2 3.26Å; Y14-F73 HydrophobicContact CD1-CE2 3.26Å; Y14-F73 HydrophobicContact CD1-CG 4.42Å; Y14-F73 AromaticContact CD1-CZ 3.53Å; Y14-F73 HydrophobicContact CD1-CZ 3.53Å; Y14-F73 HydrophobicContact CE1-CB 4.44Å; Y14-F73 HydrophobicContact CE1-CD1 4.06Å; Y14-F73 AromaticContact CE1-CD2 3.27Å; Y14-F73 HydrophobicContact CE1-CD2 3.27Å; Y14-F73 HydrophobicContact CE1-CE1 4.1Å; Y14-F73 AromaticContact CE1-CE2 3.31Å; Y14-F73 HydrophobicContact CE1-CE2 3.31Å; Y14-F73 AromaticContact CE1-CG 3.65Å; Y14-F73 HydrophobicContact CE1-CG 3.65Å; Y14-F73 AromaticContact CE1-CZ 3.75Å; Y14-F73 HydrophobicContact CE1-CZ 3.75Å; Y14-I118 WeakPolarHBondContact OH-CD1 3.43Å
15F59.9Low82.6Confident171 Ų17179 Ų7975%0.7538%0.377SS*.THydrogen-bonded Turntrans99.6-1171.1-44.1-66000119.4Y68F15-Y68 WeakPolarHBondContact CA-OH 3.4Å; F15-Y68 PolarHBondContact N-OH 3.41Å; F15-Y68 VanDerWaalsContact N-OH 3.08Å; F15-Y68 PolarHBondContact O-OH 3.37Å
16H70.3Confident83.9Confident114 Ų11470 Ų7053%0.52834%0.342SS..SBendtrans-121.7134.9172.8-6375.6000112.2R18 Y68H16-R18 WeakPolarHBondContact O-CG 3.47Å; H16-R18 PolarHBondContact O-N 3.39Å; H16-Y68 PolarHBondContact N-OH 3.43Å; H16-Y68 VanDerWaalsContact N-OH 3.07Å
17Q79.7Confident84.4Confident129 Ų12971.8 Ų71.860%0.60334%0.338SS*.  trans-57.4136.6166.5-63.9-174.31.500108.9L64 L65Q17-L64 HydrophobicContact CB-CD1 4.08Å; Q17-L65 WeakPolarHBondContact CA-O 3.35Å
18R83.4Confident84.7Confident74 Ų7469.2 Ų69.228%0.27933%0.333SS..EExtended strand (participates in β ladder)trans-121.3112.3-175.9-60.8-60.6-177176.4-2.3110.2I10 H16 L64 L65I10-R18 HydrophobicContact CG2-CB 3.62Å; I10-R18 HydrophobicContact CG2-CG 3.73Å; H16-R18 WeakPolarHBondContact O-CG 3.47Å; H16-R18 PolarHBondContact O-N 3.39Å; R18-L64 WeakPolarHBondContact O-CA 3.31Å; R18-L65 PolarHBondContact N-O 3.27Å; R18-L65 PolarHBondContact O-N 3.29Å
19L89.9Confident85Confident67 Ų6772.5 Ų72.535%0.35136%0.362SS..EExtended strand (participates in β ladder)trans-88.4128.6172-175.858.4000109.8Y21 R62 L64L19-Y21 HydrophobicContact CD2-CE1 4.34Å; L19-Y21 HydrophobicContact CD2-CE2 4.42Å; L19-Y21 VanDerWaalsContact CD2-OH 3.25Å; L19-Y21 WeakPolarHBondContact CD2-OH 3.35Å; L19-Y21 HydrophobicContact CG-CE1 4.47Å; L19-Y21 HydrophobicContact CG-CE2 4.28Å; L19-R62 HydrophobicContact CD1-CB 3.87Å; L19-R62 HydrophobicContact CD1-CG 4.2Å; L19-L64 HydrophobicContact CB-CD1 4.1Å; L19-L64 HydrophobicContact CD1-CB 4.26Å; L19-L64 HydrophobicContact CD1-CD1 4.49Å
20K93.9Very high85.4Confident65 Ų6574.9 Ų74.928%0.28338%0.375SS..EExtended strand (participates in β ladder)trans-128.8160.1170.5-66.3-63.6177.8-174.90110.1L8 I9 I10 V63L8-K20 HydrophobicContact CD1-CB 3.9Å; L8-K20 HydrophobicContact CD1-CG 4.41Å; L8-K20 HydrophobicContact CD2-CB 4.37Å; L8-K20 HydrophobicContact CG-CB 4.39Å; I9-K20 VanDerWaalsContact O-CE 3.26Å; I9-K20 WeakPolarHBondContact O-CE 3.4Å; I10-K20 HydrophobicContact CG1-CG 4.04Å; K20-V63 PolarHBondContact N-O 3.41Å; K20-V63 PolarHBondContact O-N 3.31Å
21Y94Very high85.8Confident72 Ų7277.6 Ų77.628%0.28239%0.385SS..EExtended strand (participates in β ladder)trans-119.7141.9-177.7-57.1-87.2000110.3L19 L60 I61 R62 V205L19-Y21 HydrophobicContact CD2-CE1 4.34Å; L19-Y21 HydrophobicContact CD2-CE2 4.42Å; L19-Y21 VanDerWaalsContact CD2-OH 3.25Å; L19-Y21 WeakPolarHBondContact CD2-OH 3.35Å; L19-Y21 HydrophobicContact CG-CE1 4.47Å; L19-Y21 HydrophobicContact CG-CE2 4.28Å; Y21-L60 HydrophobicContact CD1-CD1 4.23Å; Y21-L60 HydrophobicContact CD1-CD2 3.78Å; Y21-L60 HydrophobicContact CD1-CG 3.94Å; Y21-L60 HydrophobicContact CE1-CD2 4.22Å; Y21-L60 HydrophobicContact CG-CD1 4.42Å; Y21-I61 CarbonylContact C-O 3.53Å; Y21-I61 WeakPolarHBondContact CA-O 3.35Å; Y21-R62 HydrophobicContact CD1-CG 3.75Å; Y21-R62 HydrophobicContact CE1-CG 3.56Å; Y21-V205 HydrophobicContact CE1-CG2 4.49Å; Y21-V205 HydrophobicContact CE2-CG2 4.04Å
22V95.1Very high86.4Confident24 Ų2476.2 Ų76.215%0.14537%0.374CS..EExtended strand (participates in β ladder)trans-131.8121.3173.8178.20000107.3L8 L24 I61 V63 L79 L112L8-V22 HydrophobicContact CD1-CG2 3.95Å; L8-V22 HydrophobicContact CD2-CG2 4.32Å; V22-L24 HydrophobicContact CG1-CD2 4.28Å; V22-I61 HydrophobicContact CB-CB 4.43Å; V22-I61 PolarHBondContact N-O 3.34Å; V22-I61 WeakPolarHBondContact O-CA 3.24Å; V22-I61 WeakPolarHBondContact O-CB 3.23Å; V22-I61 PolarHBondContact O-N 3.3Å; V22-V63 HydrophobicContact CG2-CG2 4.24Å; V22-L79 HydrophobicContact CG2-CD2 4.34Å; V22-L112 HydrophobicContact CG1-CD2 4.3Å; V22-L112 HydrophobicContact CG2-CD2 4.07Å
23T95.8Very high87.5Confident85 Ų8575.5 Ų75.552%0.52137%0.367SS..EExtended strand (participates in β ladder)trans-89.8123.3175-52.60000109.4V59T23-V59 WeakPolarHBondContact CA-O 3.41Å
24L95.7Very high88.9Confident21 Ų2171.8 Ų71.811%0.1134%0.343CS..EExtended strand (participates in β ladder)trans-96.5140.3165.2-57.6-173.2000108.7V22 Y34 V36 M53 S58 V59 I61 L81V22-L24 HydrophobicContact CG1-CD2 4.28Å; L24-Y34 HydrophobicContact CD1-CD2 3.87Å; L24-Y34 HydrophobicContact CD1-CE2 4.35Å; L24-Y34 HydrophobicContact CD1-CG 4.22Å; L24-V36 HydrophobicContact CD1-CG2 4.24Å; L24-M53 HydrophobicContact CB-CE 4.39Å; L24-M53 HydrophobicContact CB-SD 4.13Å; L24-S58 CarbonylContact O-C 3.56Å; L24-S58 WeakPolarHBondContact O-CA 3.44Å; L24-S58 WeakPolarHBondContact O-CB 3.34Å; L24-V59 HydrophobicContact CB-CG1 3.84Å; L24-V59 HydrophobicContact CD1-CG1 4.4Å; L24-V59 HydrophobicContact CG-CG1 4.41Å; L24-V59 PolarHBondContact N-O 3.48Å; L24-V59 PolarHBondContact O-N 3.25Å; L24-I61 HydrophobicContact CD1-CD1 3.31Å; L24-I61 HydrophobicContact CD1-CG1 4.37Å; L24-I61 HydrophobicContact CG-CD1 3.61Å; L24-I61 HydrophobicContact CG-CG1 4.27Å; L24-L81 HydrophobicContact CD1-CD1 3.43Å; L24-L81 VanDerWaalsContact CD1-CD1 3.43Å; L24-L81 HydrophobicContact CD1-CD2 4.28Å; L24-L81 HydrophobicContact CD2-CD1 4.2Å; L24-L81 HydrophobicContact CD2-CD2 3.65Å; L24-L81 HydrophobicContact CG-CD1 4.48Å
25K96.2Very high90.4Very high87 Ų8769.2 Ų69.238%0.37833%0.334SS..EExtended strand (participates in β ladder)trans-131.8128176.2-179.5159.4-179.4179.50109.8W27 E57 S58K25-W27 HydrophobicContact CD-CD2 4.1Å; K25-W27 HydrophobicContact CD-CE3 4.23Å; K25-W27 HydrophobicContact CD-CH2 3.62Å; K25-W27 HydrophobicContact CD-CZ2 3.41Å; K25-W27 VanDerWaalsContact CD-CZ2 3.41Å; K25-W27 HydrophobicContact CD-CZ3 4.01Å; K25-W27 HydrophobicContact CG-CD2 4.01Å; K25-W27 HydrophobicContact CG-CE3 4.47Å; K25-W27 HydrophobicContact CG-CG 4.45Å; K25-W27 HydrophobicContact CG-CZ2 4.06Å; K25-W27 VanDerWaalsContact NZ-CZ3 3.26Å; K25-E57 WeakPolarHBondContact CA-O 3.41Å; K25-S58 VanDerWaalsContact CD-OG 3.31Å; K25-S58 WeakPolarHBondContact CD-OG 3.42Å; K25-S58 VanDerWaalsContact CG-OG 3.28Å; K25-S58 WeakPolarHBondContact CG-OG 3.3Å
26N96.4Very high92.1Very high7 Ų761.3 Ų61.34%0.03730%0.3CS..  trans-81.2116.3170.1-175.313.1000109.1T28 D30 M53 G54 N56 E57N26-T28 PolarHBondContact OD1-N 3.2Å; N26-T28 PolarHBondContact OD1-OG1 3.3Å; N26-D30 PolarHBondContact ND2-O 3.49Å; N26-M53 HydrophobicContact CB-CB 3.95Å; N26-M53 HydrophobicContact CB-CE 4.25Å; N26-M53 HydrophobicContact CB-SD 4.41Å; N26-G54 WeakPolarHBondContact CB-O 3.1Å; N26-G54 PolarHBondContact ND2-O 3.46Å; N26-N56 CarbonylContact O-C 3.6Å; N26-N56 WeakPolarHBondContact O-CA 3.11Å; N26-N56 PolarHBondContact O-N 3.09Å; N26-E57 PolarHBondContact N-O 2.83Å
27W95.1Very high93.2Very high190 Ų19059.9 Ų59.972%0.7229%0.289SS*.  trans-99.4-0.3176.3-63.7105.7000113K25K25-W27 HydrophobicContact CD-CD2 4.1Å; K25-W27 HydrophobicContact CD-CE3 4.23Å; K25-W27 HydrophobicContact CD-CH2 3.62Å; K25-W27 HydrophobicContact CD-CZ2 3.41Å; K25-W27 VanDerWaalsContact CD-CZ2 3.41Å; K25-W27 HydrophobicContact CD-CZ3 4.01Å; K25-W27 HydrophobicContact CG-CD2 4.01Å; K25-W27 HydrophobicContact CG-CE3 4.47Å; K25-W27 HydrophobicContact CG-CG 4.45Å; K25-W27 HydrophobicContact CG-CZ2 4.06Å; K25-W27 VanDerWaalsContact NZ-CZ3 3.26Å
28T94Very high94Very high62 Ų6254.9 Ų54.938%0.3827%0.268SS..SBendtrans-86.1163.5178.573.60000110.7N26 D30N26-T28 PolarHBondContact OD1-N 3.2Å; N26-T28 PolarHBondContact OD1-OG1 3.3Å; T28-D30 PolarHBondContact OG1-N 2.95Å; T28-D30 PolarHBondContact OG1-O 2.94Å; T28-D30 VanDerWaalsContact OG1-O 3.1Å
29A94.8Very high94.7Very high83 Ų8353.4 Ų53.469%0.68627%0.267SS*.SBendtrans-80.9-7.6172.300000112.7P55A29-P55 WeakPolarHBondContact O-CG 3.25Å
30D93.1Very high95Very high93 Ų9352.3 Ų52.350%0.49726%0.26SS..SBendtrans-101.4158.7-176-50.7-51.4000110.5N26 T28N26-D30 PolarHBondContact ND2-O 3.49Å; T28-D30 PolarHBondContact OG1-N 2.95Å; T28-D30 PolarHBondContact OG1-O 2.94Å; T28-D30 VanDerWaalsContact OG1-O 3.1Å
31R93.1Very high95.1Very high63 Ų6353 Ų5324%0.23827%0.271CS..  trans-68.6140.2168.3-67.5173.267.1-1590109.4M53 I86 D89 D93R31-M53 CarbonylContact C-O 3.59Å; R31-M53 WeakPolarHBondContact CA-O 3.43Å; R31-I86 HydrophobicContact CB-CB 3.99Å; R31-I86 HydrophobicContact CB-CD1 4.04Å; R31-I86 HydrophobicContact CB-CG1 4.39Å; R31-I86 HydrophobicContact CB-CG2 4.45Å; R31-I86 WeakPolarHBondContact O-CB 3.34Å; R31-I86 PolarHBondContact O-N 2.88Å; R31-D89 VanDerWaalsContact CD-OD1 3.32Å; R31-D89 WeakPolarHBondContact CD-OD1 3.34Å; R31-D89 IonicContact NH1-OD1 2.65Å; R31-D89 PolarHBondContact NH1-OD1 3.39Å; R31-D93 IonicContact NH2-OD1 3.05Å; R31-D93 PolarHBondContact NH2-OD1 3.49Å; R31-D93 VanDerWaalsContact NH2-OD1 3.13Å
32V93.5Very high95.2Very high14 Ų1455 Ų559%0.08529%0.287CS..EExtended strand (participates in β ladder)trans-128.3122.1-178174.50000109.4I52 M53 A83 S84V32-I52 WeakPolarHBondContact O-CA 3.33Å; V32-M53 PolarHBondContact N-O 3.28Å; V32-M53 PolarHBondContact O-N 3.37Å; V32-A83 HydrophobicContact CG1-CB 3.82Å; V32-S84 WeakPolarHBondContact CA-O 3.34Å
33G93.7Very high95.2Very high0 Ų054.9 Ų54.90%029%0.286CS..EExtended strand (participates in β ladder)trans-83139167.400000110.3G51 A83 S84G33-G51 WeakPolarHBondContact CA-O 3.44Å; G33-A83 VanDerWaalsContact O-CA 3.31Å; G33-A83 WeakPolarHBondContact O-CA 3.31Å; G33-S84 PolarHBondContact N-O 3.45Å; G33-S84 PolarHBondContact O-N 3.08Å
34Y95Very high95.2Very high9 Ų951.3 Ų51.34%0.03526%0.263CS..EExtended strand (participates in β ladder)trans-129.1151.218072-88.9000112.4L24 V36 P48 V50 G51 M53 V59 I61 F82L24-Y34 HydrophobicContact CD1-CD2 3.87Å; L24-Y34 HydrophobicContact CD1-CE2 4.35Å; L24-Y34 HydrophobicContact CD1-CG 4.22Å; Y34-V36 HydrophobicContact CD2-CG2 4.14Å; Y34-P48 WeakPolarHBondContact OH-CG 3.28Å; Y34-V50 WeakPolarHBondContact O-CA 3.07Å; Y34-G51 VanDerWaalsContact CD1-C 3.48Å; Y34-G51 VanDerWaalsContact CD1-O 3.28Å; Y34-G51 WeakPolarHBondContact CD1-O 3.32Å; Y34-G51 VanDerWaalsContact CE1-CA 3.42Å; Y34-G51 PolarHBondContact N-O 2.96Å; Y34-G51 PolarHBondContact O-N 3.46Å; Y34-G51 VanDerWaalsContact O-N 3.09Å; Y34-M53 HydrophobicContact CD1-CE 3.81Å; Y34-M53 HydrophobicContact CD1-CG 3.77Å; Y34-M53 HydrophobicContact CD1-SD 4.16Å; Y34-M53 HydrophobicContact CE1-CG 3.74Å; Y34-M53 HydrophobicContact CE1-SD 4.34Å; Y34-M53 HydrophobicContact CG-CE 4.24Å; Y34-V59 HydrophobicContact CE1-CG1 3.96Å; Y34-V59 HydrophobicContact CE2-CG1 4.34Å; Y34-I61 HydrophobicContact CD2-CD1 4.43Å; Y34-I61 HydrophobicContact CE2-CD1 4.03Å; Y34-F82 CarbonylContact C-O 3.48Å; Y34-F82 VanDerWaalsContact CA-O 3.26Å; Y34-F82 WeakPolarHBondContact CA-O 3.41Å
35K94.7Very high95.3Very high24 Ų2452.9 Ų52.910%0.10427%0.273CS..EExtended strand (participates in β ladder)trans-140.8134.3173176.9160.2-173.6173.30110.3R37 N49 V50 F82 E101K35-R37 HydrophobicContact CG-CG 4.23Å; K35-N49 CarbonylContact C-O 3.57Å; K35-N49 WeakPolarHBondContact CA-O 3.32Å; K35-V50 HydrophobicContact CB-CG2 4.13Å; K35-V50 HydrophobicContact CD-CG2 3.96Å; K35-V50 HydrophobicContact CG-CG2 3.78Å; K35-F82 HydrophobicContact CB-CB 4.39Å; K35-F82 PolarHBondContact N-O 3.36Å; K35-F82 PolarHBondContact O-N 2.91Å; K35-E101 HydrophobicContact CD-CG 4.43Å; K35-E101 IonicContact NZ-OE1 3.13Å; K35-E101 PolarHBondContact NZ-OE1 3.42Å
36V95.6Very high95.3Very high5 Ų549.4 Ų49.43%0.0326%0.259CS..EExtended strand (participates in β ladder)trans-118.6125.7-178.5-170.40000109.5L24 Y34 I46 N49 I61 L79 E80 L81L24-V36 HydrophobicContact CD1-CG2 4.24Å; Y34-V36 HydrophobicContact CD2-CG2 4.14Å; V36-I46 HydrophobicContact CB-CG2 4.38Å; V36-I46 HydrophobicContact CG1-CD1 4.21Å; V36-I46 HydrophobicContact CG1-CG2 4.26Å; V36-N49 PolarHBondContact N-O 3.29Å; V36-I61 HydrophobicContact CG2-CD1 3.46Å; V36-I61 VanDerWaalsContact CG2-CD1 3.46Å; V36-L79 HydrophobicContact CG1-CD1 3.39Å; V36-L79 HydrophobicContact CG1-CD2 3.7Å; V36-L79 HydrophobicContact CG1-CG 3.41Å; V36-L79 VanDerWaalsContact CG1-CG 3.41Å; V36-E80 CarbonylContact C-O 3.56Å; V36-E80 WeakPolarHBondContact CA-O 3.49Å; V36-L81 HydrophobicContact CG2-CD1 3.72Å
37R94.9Very high95.4Very high83 Ų8354.7 Ų54.731%0.31328%0.282SS..EExtended strand (participates in β ladder)trans-129.5133.7179.4-63.8-169-63.6-174.20.1110.9K35 E80 F82K35-R37 HydrophobicContact CG-CG 4.23Å; R37-E80 PolarHBondContact N-O 3.39Å; R37-E80 IonicContact NH2-OE2 2.73Å; R37-E80 WeakPolarHBondContact O-CA 3.4Å; R37-E80 WeakPolarHBondContact O-CB 3.39Å; R37-E80 PolarHBondContact O-N 2.93Å; R37-F82 VanDerWaalsContact NH2-CE2 3.31Å
38P96.7Very high95.5Very high24 Ų2447.8 Ų47.816%0.15626%0.261CS..EExtended strand (participates in β ladder)trans-83.4150.5170.134.8-29.3000109.7H40 P41 Y44 I46 F78P38-H40 PolarHBondContact O-N 3.32Å; P38-P41 HydrophobicContact CG-CB 4.13Å; P38-Y44 HydrophobicContact CB-CD2 3.75Å; P38-Y44 HydrophobicContact CB-CG 4.31Å; P38-I46 HydrophobicContact CB-CD1 4.04Å; P38-I46 HydrophobicContact CG-CD1 3.84Å; P38-F78 WeakPolarHBondContact CA-O 3.41Å
39T96.5Very high95.6Very high43 Ų4348.4 Ų48.426%0.26426%0.262SS..SBendtrans-69.5-17171.854.40000113.4F78 E80T39-F78 HydrophobicContact CG2-CB 3.79Å; T39-F78 HydrophobicContact CG2-CD2 4.13Å; T39-F78 HydrophobicContact CG2-CG 4.44Å; T39-F78 PolarHBondContact N-O 3.45Å; T39-F78 PolarHBondContact OG1-N 2.88Å; T39-F78 PolarHBondContact OG1-O 3.01Å; T39-E80 HydrophobicContact CG2-CG 4.22Å
40H96.6Very high95.6Very high44 Ų4445.8 Ų45.820%0.20424%0.238CC..  trans-129.675.8179.3-58.276.1000109.5P38 N42 N43 Y44 Q75 K76 H77P38-H40 PolarHBondContact O-N 3.32Å; H40-N42 PolarHBondContact O-N 2.91Å; H40-N42 VanDerWaalsContact O-N 3.16Å; H40-N43 HydrophobicContact CB-CB 4.31Å; H40-N43 PolarHBondContact O-N 3.31Å; H40-Y44 HydrophobicContact CB-CE2 4.31Å; H40-Y44 VanDerWaalsContact O-CD2 3.3Å; H40-Y44 WeakPolarHBondContact O-CD2 3.39Å; H40-Q75 PolarHBondContact CD2-OE1 3.46Å; H40-Q75 PolarHBondContact NE2-OE1 3.5Å; H40-K76 PolarHBondContact CE1-O 3.26Å; H40-H77 AromaticContact CD2-CE1 3.8Å; H40-H77 AromaticContact CE1-CE1 3.99Å; H40-H77 AromaticContact CE1-NE2 3.94Å; H40-H77 AromaticContact CG-CE1 3.38Å; H40-H77 AromaticContact CG-ND1 3.64Å; H40-H77 AromaticContact CG-NE2 3.99Å; H40-H77 AromaticContact ND1-CE1 3.51Å; H40-H77 AromaticContact ND1-CG 3.72Å; H40-H77 AromaticContact ND1-ND1 3.42Å; H40-H77 PolarHBondContact ND1-ND1 3.43Å; H40-H77 AromaticContact ND1-NE2 3.9Å
41P96.6Very high95.7Very high79 Ų7942 Ų4251%0.51322%0.22SC..THydrogen-bonded Turntrans-60-27.1-173.424.2-34.6000114.1P38 N43 Y44P38-P41 HydrophobicContact CG-CB 4.13Å; P41-N43 PolarHBondContact O-N 2.96Å; P41-Y44 PolarHBondContact O-N 3.15Å; P41-Y44 VanDerWaalsContact O-O 3.12Å
42N95.9Very high95.7Very high114 Ų11440.7 Ų40.761%0.6122%0.218SC*.THydrogen-bonded Turntrans-67.8-15.7176.8-64.6-15.6000113.5H40 Y66 R67H40-N42 PolarHBondContact O-N 2.91Å; H40-N42 VanDerWaalsContact O-N 3.16Å; N42-Y66 WeakPolarHBondContact O-CE1 3.32Å; N42-Y66 VanDerWaalsContact O-CZ 3.26Å; N42-Y66 PolarHBondContact O-OH 3.04Å; N42-Y66 VanDerWaalsContact O-OH 3.06Å; N42-R67 WeakPolarHBondContact O-CB 3.35Å
43N95.4Very high95.8Very high22 Ų2240.5 Ų40.512%0.11822%0.216CC..THydrogen-bonded Turntrans-101.8-21.4-174.9-61.232.1000112H40 P41 L65 Y66 R67 T72H40-N43 HydrophobicContact CB-CB 4.31Å; H40-N43 PolarHBondContact O-N 3.31Å; P41-N43 PolarHBondContact O-N 2.96Å; N43-L65 HydrophobicContact CB-CD1 4.1Å; N43-Y66 WeakPolarHBondContact O-CD1 3.44Å; N43-Y66 PolarHBondContact O-N 2.76Å; N43-R67 WeakPolarHBondContact CA-O 2.87Å; N43-R67 VanDerWaalsContact CB-O 3.26Å; N43-R67 WeakPolarHBondContact CB-O 3.45Å; N43-R67 PolarHBondContact O-N 3.11Å; N43-T72 WeakPolarHBondContact ND2-CG2 3.44Å; N43-T72 PolarHBondContact ND2-OG1 2.74Å; N43-T72 VanDerWaalsContact ND2-OG1 3.13Å
44Y96.3Very high95.9Very high10 Ų1041.2 Ų41.24%0.03922%0.223CC..EExtended strand (participates in β ladder)trans-125.5144-171.2-56.6-80.9000113.7I10 P38 H40 P41 V63 L64 L65 H77 I114 F116I10-Y44 HydrophobicContact CD1-CE1 4.13Å; P38-Y44 HydrophobicContact CB-CD2 3.75Å; P38-Y44 HydrophobicContact CB-CG 4.31Å; H40-Y44 HydrophobicContact CB-CE2 4.31Å; H40-Y44 VanDerWaalsContact O-CD2 3.3Å; H40-Y44 WeakPolarHBondContact O-CD2 3.39Å; P41-Y44 PolarHBondContact O-N 3.15Å; P41-Y44 VanDerWaalsContact O-O 3.12Å; Y44-V63 HydrophobicContact CD1-CG1 4.14Å; Y44-L64 CarbonylContact C-O 3.55Å; Y44-L64 WeakPolarHBondContact CA-O 3.44Å; Y44-L65 HydrophobicContact CD1-CB 4.12Å; Y44-L65 HydrophobicContact CD1-CD1 3.9Å; Y44-L65 HydrophobicContact CE1-CB 4Å; Y44-L65 HydrophobicContact CE1-CD1 3.43Å; Y44-L65 VanDerWaalsContact CE1-CD1 3.43Å; Y44-L65 HydrophobicContact CE1-CG 4.29Å; Y44-H77 HydrophobicContact CE2-CB 4.44Å; Y44-H77 AromaticContact CE2-ND1 3.23Å; Y44-H77 WeakPolarHBondContact CE2-ND1 3.39Å; Y44-H77 AromaticContact CZ-ND1 3.45Å; Y44-H77 WeakPolarHBondContact OH-CB 3.46Å; Y44-H77 VanDerWaalsContact OH-CG 3.26Å; Y44-H77 PolarHBondContact OH-ND1 3.24Å; Y44-I114 HydrophobicContact CE1-CD1 4.02Å; Y44-I114 HydrophobicContact CE2-CD1 4.19Å; Y44-F116 VanDerWaalsContact OH-CZ 3.31Å; Y44-F116 WeakPolarHBondContact OH-CZ 3.33Å
45T96.6Very high95.9Very high54 Ų5444 Ų4433%0.33124%0.242SC..EExtended strand (participates in β ladder)trans-111.7130.9163.3-540000108.2K47 L64 Y66T45-K47 HydrophobicContact CG2-CG 4.39Å; T45-L64 PolarHBondContact N-O 3.3Å; T45-L64 PolarHBondContact O-N 2.96Å; T45-Y66 VanDerWaalsContact OG1-CD1 3.32Å; T45-Y66 WeakPolarHBondContact OG1-CD1 3.2Å
46I96.9Very high96Very high14 Ų1447.9 Ų47.97%0.07226%0.264CS..EExtended strand (participates in β ladder)trans-122.1131.1-178.8-59.2161.2000109.4V36 P38 N49 I61 R62 V63 L79V36-I46 HydrophobicContact CB-CG2 4.38Å; V36-I46 HydrophobicContact CG1-CD1 4.21Å; V36-I46 HydrophobicContact CG1-CG2 4.26Å; P38-I46 HydrophobicContact CB-CD1 4.04Å; P38-I46 HydrophobicContact CG-CD1 3.84Å; I46-N49 HydrophobicContact CB-CB 4.23Å; I46-N49 HydrophobicContact CG2-CB 4.12Å; I46-I61 HydrophobicContact CG2-CG2 3.46Å; I46-I61 VanDerWaalsContact CG2-CG2 3.46Å; I46-R62 CarbonylContact C-O 3.58Å; I46-R62 VanDerWaalsContact CA-O 3.24Å; I46-R62 WeakPolarHBondContact CA-O 3.26Å; I46-V63 HydrophobicContact CG1-CG1 4.5Å; I46-L79 HydrophobicContact CD1-CD1 3.4Å; I46-L79 HydrophobicContact CG1-CD1 4.22Å
47K97.4Very high96.1Very high119 Ų11952 Ų5252%0.51728%0.283SS..EExtended strand (participates in β ladder)trans-144.4124.8-179.1-66.5-67-178.3174.80112T45 R62T45-K47 HydrophobicContact CG2-CG 4.39Å; K47-R62 HydrophobicContact CB-CB 4.5Å; K47-R62 PolarHBondContact N-O 3.43Å; K47-R62 WeakPolarHBondContact O-CB 3.39Å; K47-R62 PolarHBondContact O-N 3.31Å
48P97.4Very high96.2Very high44 Ų4450 Ų5029%0.28628%0.282SS..SBendcis-67.5144.7-17.830.1-34.1000110.9Y34 V59 L60Y34-P48 WeakPolarHBondContact OH-CG 3.28Å; P48-V59 HydrophobicContact CG-CG2 3.73Å; P48-L60 WeakPolarHBondContact CD-O 3.19Å
49N96Very high96.2Very high75 Ų7550 Ų5040%0.40128%0.282SS..  trans-95.3-16.6175.666.4-42.4000112.9K35 V36 I46K35-N49 CarbonylContact C-O 3.57Å; K35-N49 WeakPolarHBondContact CA-O 3.32Å; V36-N49 PolarHBondContact N-O 3.29Å; I46-N49 HydrophobicContact CB-CB 4.23Å; I46-N49 HydrophobicContact CG2-CB 4.12Å
50V94.9Very high96.3Very high29 Ų2949.4 Ų49.418%0.17628%0.277CS..EExtended strand (participates in β ladder)trans-145145.2-179.2175.20000107.5Y34 K35 L97Y34-V50 WeakPolarHBondContact O-CA 3.07Å; K35-V50 HydrophobicContact CB-CG2 4.13Å; K35-V50 HydrophobicContact CD-CG2 3.96Å; K35-V50 HydrophobicContact CG-CG2 3.78Å; V50-L97 HydrophobicContact CG1-CB 4.18Å; V50-L97 HydrophobicContact CG1-CD1 3.68Å; V50-L97 HydrophobicContact CG1-CD2 3.19Å; V50-L97 HydrophobicContact CG1-CG 3.8Å
51G95.2Very high96.3Very high13 Ų1347.4 Ų47.413%0.13427%0.267CS..EExtended strand (participates in β ladder)trans-178.6-174175.100000112.7G33 Y34G33-G51 WeakPolarHBondContact CA-O 3.44Å; Y34-G51 VanDerWaalsContact CD1-C 3.48Å; Y34-G51 VanDerWaalsContact CD1-O 3.28Å; Y34-G51 WeakPolarHBondContact CD1-O 3.32Å; Y34-G51 VanDerWaalsContact CE1-CA 3.42Å; Y34-G51 PolarHBondContact N-O 2.96Å; Y34-G51 PolarHBondContact O-N 3.46Å; Y34-G51 VanDerWaalsContact O-N 3.09Å
52I94.2Very high96.3Very high36 Ų3648 Ų4819%0.18526%0.259CS..EExtended strand (participates in β ladder)trans-125.4138.7176-63.6168.5000107.2V32 I86 D93 M96 L97V32-I52 WeakPolarHBondContact O-CA 3.33Å; I52-I86 HydrophobicContact CB-CD1 4.42Å; I52-I86 HydrophobicContact CD1-CD1 4.2Å; I52-I86 HydrophobicContact CG1-CD1 4.05Å; I52-I86 HydrophobicContact CG2-CD1 3.57Å; I52-D93 HydrophobicContact CD1-CB 3.58Å; I52-D93 VanDerWaalsContact CD1-CG 3.4Å; I52-D93 WeakPolarHBondContact CD1-OD1 3.2Å; I52-M96 HydrophobicContact CD1-CB 4.49Å; I52-L97 HydrophobicContact CG1-CD2 4.33Å
53M95.2Very high96.4Very high10 Ų1042.5 Ų42.55%0.04923%0.23CC..EExtended strand (participates in β ladder)trans-118.2129.5175.4-67.6-178.9-65.300109.1L24 N26 R31 V32 Y34 E57 V59L24-M53 HydrophobicContact CB-CE 4.39Å; L24-M53 HydrophobicContact CB-SD 4.13Å; N26-M53 HydrophobicContact CB-CB 3.95Å; N26-M53 HydrophobicContact CB-CE 4.25Å; N26-M53 HydrophobicContact CB-SD 4.41Å; R31-M53 CarbonylContact C-O 3.59Å; R31-M53 WeakPolarHBondContact CA-O 3.43Å; V32-M53 PolarHBondContact N-O 3.28Å; V32-M53 PolarHBondContact O-N 3.37Å; Y34-M53 HydrophobicContact CD1-CE 3.81Å; Y34-M53 HydrophobicContact CD1-CG 3.77Å; Y34-M53 HydrophobicContact CD1-SD 4.16Å; Y34-M53 HydrophobicContact CE1-CG 3.74Å; Y34-M53 HydrophobicContact CE1-SD 4.34Å; Y34-M53 HydrophobicContact CG-CE 4.24Å; M53-E57 WeakPolarHBondContact CA-OE2 3.38Å; M53-E57 HydrophobicContact CB-CB 4.29Å; M53-V59 HydrophobicContact CG-CG1 4.24Å; M53-V59 HydrophobicContact SD-CB 4.48Å; M53-V59 HydrophobicContact SD-CG1 3.69Å
54G95.4Very high96.3Very high15 Ų1543.5 Ų43.516%0.15524%0.235CC..  trans-70.2177.3167.300000112.8N26 N56 E57N26-G54 WeakPolarHBondContact CB-O 3.1Å; N26-G54 PolarHBondContact ND2-O 3.46Å; G54-N56 PolarHBondContact O-N 3.46Å; G54-E57 PolarHBondContact N-OE2 3.46Å; G54-E57 WeakPolarHBondContact O-CB 3.46Å; G54-E57 PolarHBondContact O-N 2.97Å
55P96.2Very high96.2Very high67 Ų6743.2 Ų43.244%0.43523%0.234SC..THydrogen-bonded Turntrans-60.7131.8177.8-23.736.3000111.3A29 E57A29-P55 WeakPolarHBondContact O-CG 3.25Å; P55-E57 PolarHBondContact O-N 2.96Å; P55-E57 VanDerWaalsContact O-N 3.08Å
56N96.3Very high95.9Very high105 Ų10544.1 Ų44.156%0.56123%0.232SC*.THydrogen-bonded Turntrans61.96-177.7-57.1-66000116.2N26 G54N26-N56 CarbonylContact O-C 3.6Å; N26-N56 WeakPolarHBondContact O-CA 3.11Å; N26-N56 PolarHBondContact O-N 3.09Å; G54-N56 PolarHBondContact O-N 3.46Å
57E97.4Very high95.5Very high93 Ų9351.1 Ų51.144%0.43526%0.257SS..  trans-71.7153.2178.6-170.3175.7-178.700111.5K25 N26 M53 G54 P55K25-E57 WeakPolarHBondContact CA-O 3.41Å; N26-E57 PolarHBondContact N-O 2.83Å; M53-E57 WeakPolarHBondContact CA-OE2 3.38Å; M53-E57 HydrophobicContact CB-CB 4.29Å; G54-E57 PolarHBondContact N-OE2 3.46Å; G54-E57 WeakPolarHBondContact O-CB 3.46Å; G54-E57 PolarHBondContact O-N 2.97Å; P55-E57 PolarHBondContact O-N 2.96Å; P55-E57 VanDerWaalsContact O-N 3.08Å
58S97.3Very high95.2Very high39 Ų3948.6 Ų48.627%0.27325%0.245SC..EExtended strand (participates in β ladder)trans-130.2144.2173-55.40000110.8L24 K25L24-S58 CarbonylContact O-C 3.56Å; L24-S58 WeakPolarHBondContact O-CA 3.44Å; L24-S58 WeakPolarHBondContact O-CB 3.34Å; K25-S58 VanDerWaalsContact CD-OG 3.31Å; K25-S58 WeakPolarHBondContact CD-OG 3.42Å; K25-S58 VanDerWaalsContact CG-OG 3.28Å; K25-S58 WeakPolarHBondContact CG-OG 3.3Å
59V97.3Very high94.8Very high26 Ų2649.2 Ų49.216%0.15825%0.251CS..EExtended strand (participates in β ladder)trans-126.7135.2176.764.40000110.7T23 L24 Y34 P48 M53 I61T23-V59 WeakPolarHBondContact CA-O 3.41Å; L24-V59 HydrophobicContact CB-CG1 3.84Å; L24-V59 HydrophobicContact CD1-CG1 4.4Å; L24-V59 HydrophobicContact CG-CG1 4.41Å; L24-V59 PolarHBondContact N-O 3.48Å; L24-V59 PolarHBondContact O-N 3.25Å; Y34-V59 HydrophobicContact CE1-CG1 3.96Å; Y34-V59 HydrophobicContact CE2-CG1 4.34Å; P48-V59 HydrophobicContact CG-CG2 3.73Å; M53-V59 HydrophobicContact CG-CG1 4.24Å; M53-V59 HydrophobicContact SD-CB 4.48Å; M53-V59 HydrophobicContact SD-CG1 3.69Å; V59-I61 HydrophobicContact CG1-CG1 4.35Å
60L97.5Very high94.4Very high30 Ų3052.2 Ų52.216%0.15726%0.262CS..EExtended strand (participates in β ladder)trans-88.4115.5175.7-17069.3000110Y21 P48 V201Y21-L60 HydrophobicContact CD1-CD1 4.23Å; Y21-L60 HydrophobicContact CD1-CD2 3.78Å; Y21-L60 HydrophobicContact CD1-CG 3.94Å; Y21-L60 HydrophobicContact CE1-CD2 4.22Å; Y21-L60 HydrophobicContact CG-CD1 4.42Å; P48-L60 WeakPolarHBondContact CD-O 3.19Å; L60-V201 HydrophobicContact CD1-CG1 4.38Å; L60-V201 HydrophobicContact CD2-CG1 4.24Å; L60-V201 HydrophobicContact CD2-CG2 4.48Å
61I97.6Very high94.3Very high1 Ų157.2 Ų57.21%0.00528%0.284CS..EExtended strand (participates in β ladder)trans-100.3119178.9-59.1-168.7000110Y21 V22 L24 Y34 V36 I46 V59 V63Y21-I61 CarbonylContact C-O 3.53Å; Y21-I61 WeakPolarHBondContact CA-O 3.35Å; V22-I61 HydrophobicContact CB-CB 4.43Å; V22-I61 PolarHBondContact N-O 3.34Å; V22-I61 WeakPolarHBondContact O-CA 3.24Å; V22-I61 WeakPolarHBondContact O-CB 3.23Å; V22-I61 PolarHBondContact O-N 3.3Å; L24-I61 HydrophobicContact CD1-CD1 3.31Å; L24-I61 HydrophobicContact CD1-CG1 4.37Å; L24-I61 HydrophobicContact CG-CD1 3.61Å; L24-I61 HydrophobicContact CG-CG1 4.27Å; Y34-I61 HydrophobicContact CD2-CD1 4.43Å; Y34-I61 HydrophobicContact CE2-CD1 4.03Å; V36-I61 HydrophobicContact CG2-CD1 3.46Å; V36-I61 VanDerWaalsContact CG2-CD1 3.46Å; I46-I61 HydrophobicContact CG2-CG2 3.46Å; I46-I61 VanDerWaalsContact CG2-CG2 3.46Å; V59-I61 HydrophobicContact CG1-CG1 4.35Å; I61-V63 HydrophobicContact CG2-CG2 4.21Å
62R97Very high94.1Very high91 Ų9156.8 Ų56.834%0.34328%0.279SS..EExtended strand (participates in β ladder)trans-82.3127.9171.9-71.7176.9-70.5-174-3.2109.9L19 Y21 I46 K47 D208L19-R62 HydrophobicContact CD1-CB 3.87Å; L19-R62 HydrophobicContact CD1-CG 4.2Å; Y21-R62 HydrophobicContact CD1-CG 3.75Å; Y21-R62 HydrophobicContact CE1-CG 3.56Å; I46-R62 CarbonylContact C-O 3.58Å; I46-R62 VanDerWaalsContact CA-O 3.24Å; I46-R62 WeakPolarHBondContact CA-O 3.26Å; K47-R62 HydrophobicContact CB-CB 4.5Å; K47-R62 PolarHBondContact N-O 3.43Å; K47-R62 WeakPolarHBondContact O-CB 3.39Å; K47-R62 PolarHBondContact O-N 3.31Å; R62-D208 IonicContact NH1-OD2 3.99Å
63V96.5Very high93.8Very high0 Ų057.2 Ų57.20%028%0.279CS..EExtended strand (participates in β ladder)trans-122.1105.2176.2-175.40000107.7L8 K20 V22 Y44 I46 I61 L79L8-V63 HydrophobicContact CD2-CB 4.28Å; L8-V63 HydrophobicContact CD2-CG1 4.13Å; L8-V63 HydrophobicContact CD2-CG2 4.45Å; K20-V63 PolarHBondContact N-O 3.41Å; K20-V63 PolarHBondContact O-N 3.31Å; V22-V63 HydrophobicContact CG2-CG2 4.24Å; Y44-V63 HydrophobicContact CD1-CG1 4.14Å; I46-V63 HydrophobicContact CG1-CG1 4.5Å; I61-V63 HydrophobicContact CG2-CG2 4.21Å; V63-L79 HydrophobicContact CG2-CD2 4.13Å
64L94.7Very high93.6Very high43 Ų4364.9 Ų64.923%0.22531%0.312CS..EExtended strand (participates in β ladder)trans-101.6122179-178.567.3000109.7Q17 R18 L19 Y44 T45Q17-L64 HydrophobicContact CB-CD1 4.08Å; R18-L64 WeakPolarHBondContact O-CA 3.31Å; L19-L64 HydrophobicContact CB-CD1 4.1Å; L19-L64 HydrophobicContact CD1-CB 4.26Å; L19-L64 HydrophobicContact CD1-CD1 4.49Å; Y44-L64 CarbonylContact C-O 3.55Å; Y44-L64 WeakPolarHBondContact CA-O 3.44Å; T45-L64 PolarHBondContact N-O 3.3Å; T45-L64 PolarHBondContact O-N 2.96Å
65L94Very high93.5Very high3 Ų368.1 Ų68.12%0.01632%0.323CS..EExtended strand (participates in β ladder)trans-83.9107.9164.717974.5000108.4I10 Q17 R18 N43 Y44 Y68 T72 F116I10-L65 HydrophobicContact CD1-CB 4.25Å; I10-L65 HydrophobicContact CG2-CD2 4.35Å; Q17-L65 WeakPolarHBondContact CA-O 3.35Å; R18-L65 PolarHBondContact N-O 3.27Å; R18-L65 PolarHBondContact O-N 3.29Å; N43-L65 HydrophobicContact CB-CD1 4.1Å; Y44-L65 HydrophobicContact CD1-CB 4.12Å; Y44-L65 HydrophobicContact CD1-CD1 3.9Å; Y44-L65 HydrophobicContact CE1-CB 4Å; Y44-L65 HydrophobicContact CE1-CD1 3.43Å; Y44-L65 VanDerWaalsContact CE1-CD1 3.43Å; Y44-L65 HydrophobicContact CE1-CG 4.29Å; L65-Y68 HydrophobicContact CD2-CD1 4.06Å; L65-Y68 HydrophobicContact CD2-CG 4.44Å; L65-Y68 HydrophobicContact CG-CD1 4.05Å; L65-T72 HydrophobicContact CD1-CG2 4.43Å; L65-F116 HydrophobicContact CD2-CE1 3.93Å
66Y90.2Very high93.5Very high73 Ų7372 Ų7229%0.28633%0.334SS..  trans-111.3-27-172.881-82.3000113.9N42 N43 T45N42-Y66 WeakPolarHBondContact O-CE1 3.32Å; N42-Y66 VanDerWaalsContact O-CZ 3.26Å; N42-Y66 PolarHBondContact O-OH 3.04Å; N42-Y66 VanDerWaalsContact O-OH 3.06Å; N43-Y66 WeakPolarHBondContact O-CD1 3.44Å; N43-Y66 PolarHBondContact O-N 2.76Å; T45-Y66 VanDerWaalsContact OG1-CD1 3.32Å; T45-Y66 WeakPolarHBondContact OG1-CD1 3.2Å
67R88.8Confident93.5Very high161 Ų16167.1 Ų67.161%0.60831%0.307SS*.  trans-125.9127.4174.4-82176-177.6-175.81.6110.1N42 N43N42-R67 WeakPolarHBondContact O-CB 3.35Å; N43-R67 WeakPolarHBondContact CA-O 2.87Å; N43-R67 VanDerWaalsContact CB-O 3.26Å; N43-R67 WeakPolarHBondContact CB-O 3.45Å; N43-R67 PolarHBondContact O-N 3.11Å
68Y89.6Confident93.5Very high66 Ų6664.5 Ų64.526%0.25929%0.294SS..  trans-150.6151.7177.953-89.2000111.3F15 H16 L65 T72 F73F15-Y68 WeakPolarHBondContact CA-OH 3.4Å; F15-Y68 PolarHBondContact N-OH 3.41Å; F15-Y68 VanDerWaalsContact N-OH 3.08Å; F15-Y68 PolarHBondContact O-OH 3.37Å; H16-Y68 PolarHBondContact N-OH 3.43Å; H16-Y68 VanDerWaalsContact N-OH 3.07Å; L65-Y68 HydrophobicContact CD2-CD1 4.06Å; L65-Y68 HydrophobicContact CD2-CG 4.44Å; L65-Y68 HydrophobicContact CG-CD1 4.05Å; Y68-T72 WeakPolarHBondContact CA-OG1 3.35Å; Y68-F73 AromaticContact CD2-CE2 3.75Å; Y68-F73 HydrophobicContact CD2-CE2 3.75Å; Y68-F73 AromaticContact CD2-CZ 3.71Å; Y68-F73 HydrophobicContact CD2-CZ 3.71Å; Y68-F73 HydrophobicContact CG-CE2 4.2Å; Y68-F73 AromaticContact CG-CZ 3.96Å; Y68-F73 HydrophobicContact CG-CZ 3.96Å
69S89.5Confident93.4Very high58 Ų5863 Ų6341%0.40628%0.283SS..  trans-131.6174.3169.468.80000108.7Q71 T72 F73S69-Q71 PolarHBondContact O-N 2.99Å; S69-Q71 VanDerWaalsContact O-N 3.08Å; S69-Q71 PolarHBondContact OG-N 3.4Å; S69-T72 PolarHBondContact N-OG1 3.25Å; S69-T72 WeakPolarHBondContact O-CB 3.3Å; S69-T72 PolarHBondContact O-N 3.08Å; S69-T72 PolarHBondContact O-OG1 3.22Å; S69-F73 WeakPolarHBondContact O-CD2 3.34Å; S69-F73 VanDerWaalsContact O-CE2 3.32Å; S69-F73 WeakPolarHBondContact O-CE2 3.26Å
70E88.3Confident93.3Very high138 Ų13863.4 Ų63.465%0.64528%0.283SS*.Hα-helixtrans-53.9-29.8172.5-65-171.2173.600113.1F73E70-F73 PolarHBondContact O-N 3.43Å
71Q91.2Very high93.1Very high133 Ų13363.7 Ų63.762%0.62129%0.285SS*.Hα-helixtrans-69.5-35.2177.6-61.6-176.5-0.100112.2S69 F73 K74 Q75S69-Q71 PolarHBondContact O-N 2.99Å; S69-Q71 VanDerWaalsContact O-N 3.08Å; S69-Q71 PolarHBondContact OG-N 3.4Å; Q71-F73 PolarHBondContact O-N 3.07Å; Q71-K74 PolarHBondContact O-N 3.39Å; Q71-Q75 WeakPolarHBondContact O-CG 3.47Å; Q71-Q75 PolarHBondContact O-N 3.48Å; Q71-Q75 VanDerWaalsContact O-N 3.16Å
72T91Very high92.9Very high5 Ų564.2 Ų64.23%0.03129%0.287CS..Hα-helixtrans-53.2-41.1175.6-58.30000111.3N43 L65 Y68 S69 K74 Q75 H77 F116N43-T72 WeakPolarHBondContact ND2-CG2 3.44Å; N43-T72 PolarHBondContact ND2-OG1 2.74Å; N43-T72 VanDerWaalsContact ND2-OG1 3.13Å; L65-T72 HydrophobicContact CD1-CG2 4.43Å; Y68-T72 WeakPolarHBondContact CA-OG1 3.35Å; S69-T72 PolarHBondContact N-OG1 3.25Å; S69-T72 WeakPolarHBondContact O-CB 3.3Å; S69-T72 PolarHBondContact O-N 3.08Å; S69-T72 PolarHBondContact O-OG1 3.22Å; T72-K74 VanDerWaalsContact C-N 3.29Å; T72-K74 PolarHBondContact O-N 3.47Å; T72-Q75 PolarHBondContact O-N 3.25Å; T72-H77 PolarHBondContact O-CD2 3.36Å; T72-H77 PolarHBondContact O-NE2 3.31Å; T72-F116 HydrophobicContact CG2-CE2 4.48Å; T72-F116 HydrophobicContact CG2-CZ 4.04Å; T72-F116 WeakPolarHBondContact O-CE2 3.36Å
73F88.4Confident92.7Very high45 Ų4560.7 Ų60.720%0.19728%0.278CS..Hα-helixtrans-76.8-17-177.2-57.4-80.8000113.7Y14 Y68 S69 E70 Q71 F116Y14-F73 AromaticContact CD1-CD2 3.77Å; Y14-F73 HydrophobicContact CD1-CD2 3.77Å; Y14-F73 HydrophobicContact CD1-CE1 4.22Å; Y14-F73 AromaticContact CD1-CE2 3.26Å; Y14-F73 HydrophobicContact CD1-CE2 3.26Å; Y14-F73 HydrophobicContact CD1-CG 4.42Å; Y14-F73 AromaticContact CD1-CZ 3.53Å; Y14-F73 HydrophobicContact CD1-CZ 3.53Å; Y14-F73 HydrophobicContact CE1-CB 4.44Å; Y14-F73 HydrophobicContact CE1-CD1 4.06Å; Y14-F73 AromaticContact CE1-CD2 3.27Å; Y14-F73 HydrophobicContact CE1-CD2 3.27Å; Y14-F73 HydrophobicContact CE1-CE1 4.1Å; Y14-F73 AromaticContact CE1-CE2 3.31Å; Y14-F73 HydrophobicContact CE1-CE2 3.31Å; Y14-F73 AromaticContact CE1-CG 3.65Å; Y14-F73 HydrophobicContact CE1-CG 3.65Å; Y14-F73 AromaticContact CE1-CZ 3.75Å; Y14-F73 HydrophobicContact CE1-CZ 3.75Å; Y68-F73 AromaticContact CD2-CE2 3.75Å; Y68-F73 HydrophobicContact CD2-CE2 3.75Å; Y68-F73 AromaticContact CD2-CZ 3.71Å; Y68-F73 HydrophobicContact CD2-CZ 3.71Å; Y68-F73 HydrophobicContact CG-CE2 4.2Å; Y68-F73 AromaticContact CG-CZ 3.96Å; Y68-F73 HydrophobicContact CG-CZ 3.96Å; S69-F73 WeakPolarHBondContact O-CD2 3.34Å; S69-F73 VanDerWaalsContact O-CE2 3.32Å; S69-F73 WeakPolarHBondContact O-CE2 3.26Å; E70-F73 PolarHBondContact O-N 3.43Å; Q71-F73 PolarHBondContact O-N 3.07Å; F73-F116 HydrophobicContact CD1-CB 3.73Å; F73-F116 AromaticContact CD1-CD1 3.74Å; F73-F116 HydrophobicContact CD1-CD1 3.74Å; F73-F116 HydrophobicContact CD1-CD2 4Å; F73-F116 HydrophobicContact CD1-CE1 4.32Å; F73-F116 AromaticContact CD1-CG 3.55Å; F73-F116 HydrophobicContact CD1-CG 3.55Å; F73-F116 HydrophobicContact CE1-CB 4.4Å; F73-F116 AromaticContact CE1-CD1 3.82Å; F73-F116 HydrophobicContact CE1-CD1 3.82Å; F73-F116 HydrophobicContact CE1-CE1 4.26Å; F73-F116 HydrophobicContact CE1-CG 4.12Å
74K90.6Very high92.4Very high170 Ų17062.3 Ų62.374%0.73929%0.289SS*.Hα-helixtrans-88.4-22.8176.1-64175.4-176.3172.80112.2Q71 T72Q71-K74 PolarHBondContact O-N 3.39Å; T72-K74 VanDerWaalsContact C-N 3.29Å; T72-K74 PolarHBondContact O-N 3.47Å
75Q94.4Very high92.3Very high83 Ų8363 Ų6339%0.38830%0.296SS..SBendtrans-78.4158.8-178.7-73.4171.6-9.800112.1H40 Q71 T72 H77H40-Q75 PolarHBondContact CD2-OE1 3.46Å; H40-Q75 PolarHBondContact NE2-OE1 3.5Å; Q71-Q75 WeakPolarHBondContact O-CG 3.47Å; Q71-Q75 PolarHBondContact O-N 3.48Å; Q71-Q75 VanDerWaalsContact O-N 3.16Å; T72-Q75 PolarHBondContact O-N 3.25Å; Q75-H77 WeakPolarHBondContact CB-NE2 3.46Å; Q75-H77 PolarHBondContact O-CD2 3.43Å
76K95.8Very high92.1Very high150 Ų15063.4 Ų63.465%0.65230%0.298SS*.  trans-92.5108.3173.5-70.4-178.2-177.7172.80109.8H40 F78H40-K76 PolarHBondContact CE1-O 3.26Å; K76-F78 HydrophobicContact CB-CE2 3.74Å; K76-F78 HydrophobicContact CB-CZ 4.27Å
77H96.5Very high91.9Very high2 Ų268.2 Ų68.21%0.00932%0.323CS..EExtended strand (participates in β ladder)trans-95.8141.7-179.2-70.6-115.3000111H40 Y44 T72 Q75 I114 F116H40-H77 AromaticContact CD2-CE1 3.8Å; H40-H77 AromaticContact CE1-CE1 3.99Å; H40-H77 AromaticContact CE1-NE2 3.94Å; H40-H77 AromaticContact CG-CE1 3.38Å; H40-H77 AromaticContact CG-ND1 3.64Å; H40-H77 AromaticContact CG-NE2 3.99Å; H40-H77 AromaticContact ND1-CE1 3.51Å; H40-H77 AromaticContact ND1-CG 3.72Å; H40-H77 AromaticContact ND1-ND1 3.42Å; H40-H77 PolarHBondContact ND1-ND1 3.43Å; H40-H77 AromaticContact ND1-NE2 3.9Å; Y44-H77 HydrophobicContact CE2-CB 4.44Å; Y44-H77 AromaticContact CE2-ND1 3.23Å; Y44-H77 WeakPolarHBondContact CE2-ND1 3.39Å; Y44-H77 AromaticContact CZ-ND1 3.45Å; Y44-H77 WeakPolarHBondContact OH-CB 3.46Å; Y44-H77 VanDerWaalsContact OH-CG 3.26Å; Y44-H77 PolarHBondContact OH-ND1 3.24Å; T72-H77 PolarHBondContact O-CD2 3.36Å; T72-H77 PolarHBondContact O-NE2 3.31Å; Q75-H77 WeakPolarHBondContact CB-NE2 3.46Å; Q75-H77 PolarHBondContact O-CD2 3.43Å; H77-I114 HydrophobicContact CB-CB 3.81Å; H77-I114 HydrophobicContact CB-CD1 4.39Å; H77-I114 HydrophobicContact CB-CG1 4.47Å; H77-I114 HydrophobicContact CB-CG2 4.43Å; H77-I114 PolarHBondContact O-N 3.39Å; H77-F116 HydrophobicContact CB-CE2 4.34Å; H77-F116 HydrophobicContact CB-CZ 4.42Å; H77-F116 AromaticContact CD2-CE2 3.67Å; H77-F116 AromaticContact CG-CE2 3.92Å; H77-F116 AromaticContact CG-CZ 3.98Å
78F96.6Very high91.6Very high37 Ų3765 Ų6516%0.16232%0.318CS..EExtended strand (participates in β ladder)trans-140.7151.2174.5-55.1-96.9000110.7P38 T39 K76 R111 L112 P113P38-F78 WeakPolarHBondContact CA-O 3.41Å; T39-F78 HydrophobicContact CG2-CB 3.79Å; T39-F78 HydrophobicContact CG2-CD2 4.13Å; T39-F78 HydrophobicContact CG2-CG 4.44Å; T39-F78 PolarHBondContact N-O 3.45Å; T39-F78 PolarHBondContact OG1-N 2.88Å; T39-F78 PolarHBondContact OG1-O 3.01Å; K76-F78 HydrophobicContact CB-CE2 3.74Å; K76-F78 HydrophobicContact CB-CZ 4.27Å; F78-R111 HydrophobicContact CB-CG 3.68Å; F78-R111 HydrophobicContact CD1-CG 3.57Å; F78-R111 VanDerWaalsContact CD2-NE 3.3Å; F78-R111 HydrophobicContact CE1-CG 4.36Å; F78-R111 HydrophobicContact CG-CG 3.79Å; F78-L112 CarbonylContact C-O 3.53Å; F78-L112 VanDerWaalsContact CA-O 3.31Å; F78-L112 WeakPolarHBondContact CA-O 3.47Å; F78-P113 HydrophobicContact CD1-CB 4Å; F78-P113 HydrophobicContact CD1-CG 4.12Å; F78-P113 HydrophobicContact CE1-CB 4.01Å; F78-P113 HydrophobicContact CE1-CG 4.05Å
79L96.5Very high91.1Very high7 Ų767.4 Ų67.44%0.03734%0.335CS..EExtended strand (participates in β ladder)trans-101.9117.7164.1-165.772.5000107.7V22 V36 I46 V63 L112 I114V22-L79 HydrophobicContact CG2-CD2 4.34Å; V36-L79 HydrophobicContact CG1-CD1 3.39Å; V36-L79 HydrophobicContact CG1-CD2 3.7Å; V36-L79 HydrophobicContact CG1-CG 3.41Å; V36-L79 VanDerWaalsContact CG1-CG 3.41Å; I46-L79 HydrophobicContact CD1-CD1 3.4Å; I46-L79 HydrophobicContact CG1-CD1 4.22Å; V63-L79 HydrophobicContact CG2-CD2 4.13Å; L79-L112 HydrophobicContact CB-CB 4.19Å; L79-L112 HydrophobicContact CD2-CD2 4.25Å; L79-L112 PolarHBondContact N-O 3.06Å; L79-L112 PolarHBondContact O-N 3.2Å; L79-I114 HydrophobicContact CB-CD1 4.45Å
80E94.6Very high90.8Very high35 Ų3572.3 Ų72.316%0.16436%0.357CS..EExtended strand (participates in β ladder)trans-95.4120.7177.8-58-168.6140.300109.5V36 R37 T39 F82 Y109V36-E80 CarbonylContact C-O 3.56Å; V36-E80 WeakPolarHBondContact CA-O 3.49Å; R37-E80 PolarHBondContact N-O 3.39Å; R37-E80 IonicContact NH2-OE2 2.73Å; R37-E80 WeakPolarHBondContact O-CA 3.4Å; R37-E80 WeakPolarHBondContact O-CB 3.39Å; R37-E80 PolarHBondContact O-N 2.93Å; T39-E80 HydrophobicContact CG2-CG 4.22Å; E80-F82 HydrophobicContact CB-CE2 3.59Å; E80-F82 HydrophobicContact CB-CZ 4.08Å; E80-Y109 HydrophobicContact CB-CE2 3.97Å; E80-Y109 HydrophobicContact CG-CE2 4.2Å; E80-Y109 PolarHBondContact OE1-OH 3Å
81L94.2Very high90.5Very high37 Ų3768 Ų6819%0.19434%0.338CS..EExtended strand (participates in β ladder)trans-106.7127.7176.2174.467.9000109.1L24 V36 Y109 V110L24-L81 HydrophobicContact CD1-CD1 3.43Å; L24-L81 VanDerWaalsContact CD1-CD1 3.43Å; L24-L81 HydrophobicContact CD1-CD2 4.28Å; L24-L81 HydrophobicContact CD2-CD1 4.2Å; L24-L81 HydrophobicContact CD2-CD2 3.65Å; L24-L81 HydrophobicContact CG-CD1 4.48Å; V36-L81 HydrophobicContact CG2-CD1 3.72Å; L81-Y109 WeakPolarHBondContact O-CA 3.42Å; L81-V110 HydrophobicContact CB-CB 4.26Å; L81-V110 HydrophobicContact CD2-CB 4.41Å; L81-V110 PolarHBondContact N-O 3.13Å; L81-V110 PolarHBondContact O-N 3.42Å
82F92.6Very high90.2Very high12 Ų1264.5 Ų64.55%0.05333%0.328CS..EExtended strand (participates in β ladder)trans-114.5133.2172.8-58.2-94.6000107.5Y34 K35 R37 E80 A106 A108 Y109Y34-F82 CarbonylContact C-O 3.48Å; Y34-F82 VanDerWaalsContact CA-O 3.26Å; Y34-F82 WeakPolarHBondContact CA-O 3.41Å; K35-F82 HydrophobicContact CB-CB 4.39Å; K35-F82 PolarHBondContact N-O 3.36Å; K35-F82 PolarHBondContact O-N 2.91Å; R37-F82 VanDerWaalsContact NH2-CE2 3.31Å; E80-F82 HydrophobicContact CB-CE2 3.59Å; E80-F82 HydrophobicContact CB-CZ 4.08Å; F82-A106 HydrophobicContact CB-CB 4.07Å; F82-A106 HydrophobicContact CD1-CB 4.09Å; F82-A108 WeakPolarHBondContact CA-O 3.26Å; F82-Y109 AromaticContact CD1-CD2 3.91Å; F82-Y109 HydrophobicContact CD1-CD2 3.91Å; F82-Y109 AromaticContact CE1-CD2 3.4Å; F82-Y109 HydrophobicContact CE1-CD2 3.4Å; F82-Y109 VanDerWaalsContact CE1-CD2 3.4Å; F82-Y109 AromaticContact CE1-CE2 3.72Å; F82-Y109 HydrophobicContact CE1-CE2 3.72Å; F82-Y109 HydrophobicContact CE2-CD2 4.32Å; F82-Y109 HydrophobicContact CE2-CE2 4.18Å; F82-Y109 AromaticContact CZ-CD2 3.6Å; F82-Y109 HydrophobicContact CZ-CD2 3.6Å; F82-Y109 AromaticContact CZ-CE2 3.44Å; F82-Y109 HydrophobicContact CZ-CE2 3.44Å; F82-Y109 VanDerWaalsContact CZ-CE2 3.44Å
83A92.8Very high89.9Confident17 Ų1768.4 Ų68.414%0.1435%0.349CS..EExtended strand (participates in β ladder)trans-138.6142.1174.500000110.6V32 G33 P107 A108V32-A83 HydrophobicContact CG1-CB 3.82Å; G33-A83 VanDerWaalsContact O-CA 3.31Å; G33-A83 WeakPolarHBondContact O-CA 3.31Å; A83-P107 WeakPolarHBondContact O-CD 3.47Å; A83-A108 HydrophobicContact CB-CB 4.13Å; A83-A108 PolarHBondContact N-O 2.98Å; A83-A108 PolarHBondContact O-N 3.31Å
84S91.2Very high89.8Confident33 Ų3369.2 Ų69.223%0.23136%0.363CS..EExtended strand (participates in β ladder)trans-138.4135.7177.4-171.10000110.3V32 G33V32-S84 WeakPolarHBondContact CA-O 3.34Å; G33-S84 PolarHBondContact N-O 3.45Å; G33-S84 PolarHBondContact O-N 3.08Å
85P91.7Very high89.5Confident58 Ų5866.2 Ų66.238%0.37735%0.352SS..EExtended strand (participates in β ladder)trans-63153.6168.930.4-33.3000110.1
86I90.1Very high88.9Confident11 Ų1163.2 Ų63.26%0.05634%0.338CS..  trans-110.5107.9178.5-61.6177.7000106.5R31 I52 M96R31-I86 HydrophobicContact CB-CB 3.99Å; R31-I86 HydrophobicContact CB-CD1 4.04Å; R31-I86 HydrophobicContact CB-CG1 4.39Å; R31-I86 HydrophobicContact CB-CG2 4.45Å; R31-I86 WeakPolarHBondContact O-CB 3.34Å; R31-I86 PolarHBondContact O-N 2.88Å; I52-I86 HydrophobicContact CB-CD1 4.42Å; I52-I86 HydrophobicContact CD1-CD1 4.2Å; I52-I86 HydrophobicContact CG1-CD1 4.05Å; I52-I86 HydrophobicContact CG2-CD1 3.57Å; I86-M96 HydrophobicContact CB-CE 3.8Å; I86-M96 HydrophobicContact CB-SD 3.96Å; I86-M96 HydrophobicContact CD1-CE 4.04Å; I86-M96 HydrophobicContact CD1-SD 3.55Å; I86-M96 VanDerWaalsContact CD1-SD 3.55Å; I86-M96 HydrophobicContact CG1-CE 3.45Å; I86-M96 VanDerWaalsContact CG1-CE 3.45Å; I86-M96 HydrophobicContact CG1-SD 3.63Å; I86-M96 HydrophobicContact CG2-CE 3.54Å; I86-M96 HydrophobicContact CG2-SD 3.26Å; I86-M96 WeakPolarHBondContact CG2-SD 3.37Å
87E86Confident88.2Confident175 Ų17558.5 Ų58.582%0.81832%0.32SS*.  trans-82.1-26.8-175.8-64.8179.5177.600113.2
88N82.3Confident87.6Confident93 Ų9364.4 Ų64.450%0.49735%0.346SS..  trans-121.5119.7-174.4-65.2-42.6000110.6D90 I91N88-D90 PolarHBondContact O-N 2.96Å; N88-I91 HydrophobicContact CB-CD1 3.93Å; N88-I91 HydrophobicContact CB-CG1 3.98Å
89D79.3Confident86.9Confident116 Ų11666.3 Ų66.362%0.6236%0.358SS*.THydrogen-bonded Turntrans-70.9-16.1177.3-78.3-40.9000113.8R31 I91R31-D89 VanDerWaalsContact CD-OD1 3.32Å; R31-D89 WeakPolarHBondContact CD-OD1 3.34Å; R31-D89 IonicContact NH1-OD1 2.65Å; R31-D89 PolarHBondContact NH1-OD1 3.39Å; D89-I91 VanDerWaalsContact C-N 3.34Å; D89-I91 PolarHBondContact O-N 2.95Å
90D82.3Confident86.2Confident162 Ų16266.8 Ų66.887%0.86636%0.36SS*.THydrogen-bonded Turntrans-79.4-13.6-177.6-64.1-33.7000113.9N88 S92N88-D90 PolarHBondContact O-N 2.96Å; D90-S92 PolarHBondContact O-N 3.28Å
91I82.4Confident85.4Confident47 Ų4770.4 Ų70.424%0.24138%0.377CS..SBendtrans-78.2124.1-178.3-54.8174.4000108.5N88 D89 D93 E95 M96N88-I91 HydrophobicContact CB-CD1 3.93Å; N88-I91 HydrophobicContact CB-CG1 3.98Å; D89-I91 VanDerWaalsContact C-N 3.34Å; D89-I91 PolarHBondContact O-N 2.95Å; I91-D93 PolarHBondContact O-N 3.12Å; I91-E95 HydrophobicContact CG2-CB 3.71Å; I91-M96 HydrophobicContact CB-CG 3.88Å; I91-M96 HydrophobicContact CB-SD 4.24Å; I91-M96 HydrophobicContact CG2-CG 3.5Å; I91-M96 HydrophobicContact CG2-SD 4.46Å
92S85.7Confident84.8Confident60 Ų6076.2 Ų76.242%0.4240%0.401SS..  trans-56.9139.6175.769.70000110.9D90 A94 E95 M96D90-S92 PolarHBondContact O-N 3.28Å; S92-A94 PolarHBondContact O-N 3.15Å; S92-E95 PolarHBondContact O-N 3.32Å; S92-E95 WeakPolarHBondContact OG-CG 3.46Å; S92-E95 PolarHBondContact OG-N 3.18Å; S92-M96 WeakPolarHBondContact O-CG 3.37Å; S92-M96 PolarHBondContact O-N 3.46Å; S92-M96 VanDerWaalsContact O-N 3.14Å
93D84.2Confident83.7Confident87 Ų8780.3 Ų80.347%0.46542%0.423SS..Hα-helixtrans-50.5-39.3-179.7-66.6-13.7000111.4R31 I52 I91 E95 M96 L97R31-D93 IonicContact NH2-OD1 3.05Å; R31-D93 PolarHBondContact NH2-OD1 3.49Å; R31-D93 VanDerWaalsContact NH2-OD1 3.13Å; I52-D93 HydrophobicContact CD1-CB 3.58Å; I52-D93 VanDerWaalsContact CD1-CG 3.4Å; I52-D93 WeakPolarHBondContact CD1-OD1 3.2Å; I91-D93 PolarHBondContact O-N 3.12Å; D93-E95 PolarHBondContact O-N 3.36Å; D93-M96 WeakPolarHBondContact O-CB 3.48Å; D93-M96 PolarHBondContact O-N 3.42Å; D93-L97 VanDerWaalsContact O-CG 3.26Å; D93-L97 WeakPolarHBondContact O-CG 3.47Å; D93-L97 PolarHBondContact O-N 3.04Å
94A85.6Confident82.5Confident61 Ų6187.2 Ų87.250%0.50445%0.45SS..Hα-helixtrans-61.1-38.5178.100000114.1S92 K98S92-A94 PolarHBondContact O-N 3.15Å; A94-K98 WeakPolarHBondContact O-CG 3.13Å; A94-K98 PolarHBondContact O-N 3.16Å
95E85.6Confident81.5Confident107 Ų10792.9 Ų92.950%0.548%0.478SS..Hα-helixtrans-72.5-38.5176.6-75.2178.6167.700111.5I91 S92 D93 L97 K98 N99I91-E95 HydrophobicContact CG2-CB 3.71Å; S92-E95 PolarHBondContact O-N 3.32Å; S92-E95 WeakPolarHBondContact OG-CG 3.46Å; S92-E95 PolarHBondContact OG-N 3.18Å; D93-E95 PolarHBondContact O-N 3.36Å; E95-L97 VanDerWaalsContact C-N 3.32Å; E95-L97 PolarHBondContact O-N 3.24Å; E95-K98 WeakPolarHBondContact O-CB 3.38Å; E95-K98 PolarHBondContact O-N 3.49Å; E95-N99 PolarHBondContact O-N 2.74Å; E95-N99 PolarHBondContact O-ND2 3.41Å
96M81.1Confident80.4Confident20 Ų2090.8 Ų90.810%0.09947%0.465CS..Hα-helixtrans-59.4-46174.7-60.8-137.371.600111.5I52 I86 I91 S92 D93 K98 N99 L100I52-M96 HydrophobicContact CD1-CB 4.49Å; I86-M96 HydrophobicContact CB-CE 3.8Å; I86-M96 HydrophobicContact CB-SD 3.96Å; I86-M96 HydrophobicContact CD1-CE 4.04Å; I86-M96 HydrophobicContact CD1-SD 3.55Å; I86-M96 VanDerWaalsContact CD1-SD 3.55Å; I86-M96 HydrophobicContact CG1-CE 3.45Å; I86-M96 VanDerWaalsContact CG1-CE 3.45Å; I86-M96 HydrophobicContact CG1-SD 3.63Å; I86-M96 HydrophobicContact CG2-CE 3.54Å; I86-M96 HydrophobicContact CG2-SD 3.26Å; I86-M96 WeakPolarHBondContact CG2-SD 3.37Å; I91-M96 HydrophobicContact CB-CG 3.88Å; I91-M96 HydrophobicContact CB-SD 4.24Å; I91-M96 HydrophobicContact CG2-CG 3.5Å; I91-M96 HydrophobicContact CG2-SD 4.46Å; S92-M96 WeakPolarHBondContact O-CG 3.37Å; S92-M96 PolarHBondContact O-N 3.46Å; S92-M96 VanDerWaalsContact O-N 3.14Å; D93-M96 WeakPolarHBondContact O-CB 3.48Å; D93-M96 PolarHBondContact O-N 3.42Å; M96-K98 VanDerWaalsContact C-N 3.31Å; M96-K98 PolarHBondContact O-N 2.99Å; M96-N99 PolarHBondContact O-N 3.16Å; M96-N99 VanDerWaalsContact O-N 3.11Å; M96-L100 PolarHBondContact O-N 3.23Å
97L80.6Confident79.6Confident51 Ų5194.9 Ų94.927%0.26749%0.492SS..Hα-helixtrans-61.1-41.3178.2-66.2-171.9000111.4V50 I52 D93 E95 N99 L100 E101V50-L97 HydrophobicContact CG1-CB 4.18Å; V50-L97 HydrophobicContact CG1-CD1 3.68Å; V50-L97 HydrophobicContact CG1-CD2 3.19Å; V50-L97 HydrophobicContact CG1-CG 3.8Å; I52-L97 HydrophobicContact CG1-CD2 4.33Å; D93-L97 VanDerWaalsContact O-CG 3.26Å; D93-L97 WeakPolarHBondContact O-CG 3.47Å; D93-L97 PolarHBondContact O-N 3.04Å; E95-L97 VanDerWaalsContact C-N 3.32Å; E95-L97 PolarHBondContact O-N 3.24Å; L97-N99 VanDerWaalsContact C-N 3.31Å; L97-N99 PolarHBondContact O-N 2.93Å; L97-L100 HydrophobicContact CD2-CD1 4.16Å; L97-L100 WeakPolarHBondContact O-CB 3.36Å; L97-L100 PolarHBondContact O-N 2.77Å; L97-E101 WeakPolarHBondContact O-CG 3.49Å; L97-E101 PolarHBondContact O-N 3.04Å
98K85.2Confident79.2Confident127 Ų12788.7 Ų88.755%0.55247%0.472SS*.Hα-helixtrans-60.8-38.3174.5-72.6172.4-176.8175.60112.4A94 E95 M96 E101 K102A94-K98 WeakPolarHBondContact O-CG 3.13Å; A94-K98 PolarHBondContact O-N 3.16Å; E95-K98 WeakPolarHBondContact O-CB 3.38Å; E95-K98 PolarHBondContact O-N 3.49Å; M96-K98 VanDerWaalsContact C-N 3.31Å; M96-K98 PolarHBondContact O-N 2.99Å; K98-E101 PolarHBondContact O-N 3.39Å; K98-K102 PolarHBondContact O-N 3.35Å
99N81.4Confident79.4Confident77 Ų7789.4 Ų89.441%0.41247%0.468SS..Hα-helixtrans-69.2-39.4178.9-68.9-22000111.9E95 M96 L97 E101 K102 N103E95-N99 PolarHBondContact O-N 2.74Å; E95-N99 PolarHBondContact O-ND2 3.41Å; M96-N99 PolarHBondContact O-N 3.16Å; M96-N99 VanDerWaalsContact O-N 3.11Å; L97-N99 VanDerWaalsContact C-N 3.31Å; L97-N99 PolarHBondContact O-N 2.93Å; N99-E101 PolarHBondContact O-N 2.84Å; N99-K102 PolarHBondContact O-N 3.38Å; N99-N103 PolarHBondContact O-N 3.4Å
100L82Confident80Confident17 Ų1787.8 Ų87.89%0.08946%0.462CS..Hα-helixtrans-60.4-30.6172.6-82.5146.8000113M96 L97M96-L100 PolarHBondContact O-N 3.23Å; L97-L100 HydrophobicContact CD2-CD1 4.16Å; L97-L100 WeakPolarHBondContact O-CB 3.36Å; L97-L100 PolarHBondContact O-N 2.77Å
101E77Confident80.5Confident110 Ų11085.7 Ų85.751%0.51444%0.442SS..Hα-helixtrans-73.6-30.4177.5-44.8-152.6117.900113.2K35 L97 K98 N99K35-E101 HydrophobicContact CD-CG 4.43Å; K35-E101 IonicContact NZ-OE1 3.13Å; K35-E101 PolarHBondContact NZ-OE1 3.42Å; L97-E101 WeakPolarHBondContact O-CG 3.49Å; L97-E101 PolarHBondContact O-N 3.04Å; K98-E101 PolarHBondContact O-N 3.39Å; N99-E101 PolarHBondContact O-N 2.84Å
102K81.1Confident81.1Confident160 Ų16084.8 Ų84.870%0.69644%0.438SS*.Hα-helixtrans-83.7-38.6-177.8-67.5177.6-178.2178.60111.9K98 N99 K104K98-K102 PolarHBondContact O-N 3.35Å; N99-K102 PolarHBondContact O-N 3.38Å; K102-K104 PolarHBondContact O-N 2.82Å
103N70.5Confident81.6Confident98 Ų9883.4 Ų83.452%0.52443%0.427SS..  trans-79.491.9-179-75-16.3000110.8N99 D105N99-N103 PolarHBondContact O-N 3.4Å; N103-D105 PolarHBondContact O-N 2.77Å
104K66.9Low82.1Confident162 Ų16279.4 Ų79.470%0.70441%0.406SS*.THydrogen-bonded Turntrans-64.4-24.7166-69.5-176.3-178.4177.40111.9K102 A106K102-K104 PolarHBondContact O-N 2.82Å; K104-A106 PolarHBondContact O-N 2.94Å
105D70Confident82.4Confident152 Ų15282.7 Ų82.781%0.81341%0.405SS*.THydrogen-bonded Turntrans-88.137.1-179-53.8-43.5000112.2N103N103-D105 PolarHBondContact O-N 2.77Å
106A69.2Low82.6Confident14 Ų1479.4 Ų79.412%0.11639%0.389CS..  trans-55.1138.8177.600000110.2F82 K104 A108F82-A106 HydrophobicContact CB-CB 4.07Å; F82-A106 HydrophobicContact CD1-CB 4.09Å; K104-A106 PolarHBondContact O-N 2.94Å; A106-A108 PolarHBondContact O-N 2.86Å; A106-A108 VanDerWaalsContact O-N 3.14Å
107P72.7Confident82.9Confident96 Ų9685.2 Ų85.262%0.62341%0.41SS*.SBendtrans-64.6-25.1-171.223.4-32.2000112.9A83A83-P107 WeakPolarHBondContact O-CD 3.47Å
108A79Confident82.8Confident46 Ų4688.1 Ų88.138%0.3842%0.424SS..EExtended strand (participates in β ladder)trans-120.9117.317200000111F82 A83 A106F82-A108 WeakPolarHBondContact CA-O 3.26Å; A83-A108 HydrophobicContact CB-CB 4.13Å; A83-A108 PolarHBondContact N-O 2.98Å; A83-A108 PolarHBondContact O-N 3.31Å; A106-A108 PolarHBondContact O-N 2.86Å; A106-A108 VanDerWaalsContact O-N 3.14Å
109Y86.5Confident82.2Confident107 Ų10783.9 Ų83.942%0.4242%0.417SS..EExtended strand (participates in β ladder)trans-122.6123.2174173.3-103.4000110.3E80 L81 F82 R111E80-Y109 HydrophobicContact CB-CE2 3.97Å; E80-Y109 HydrophobicContact CG-CE2 4.2Å; E80-Y109 PolarHBondContact OE1-OH 3Å; L81-Y109 WeakPolarHBondContact O-CA 3.42Å; F82-Y109 AromaticContact CD1-CD2 3.91Å; F82-Y109 HydrophobicContact CD1-CD2 3.91Å; F82-Y109 AromaticContact CE1-CD2 3.4Å; F82-Y109 HydrophobicContact CE1-CD2 3.4Å; F82-Y109 VanDerWaalsContact CE1-CD2 3.4Å; F82-Y109 AromaticContact CE1-CE2 3.72Å; F82-Y109 HydrophobicContact CE1-CE2 3.72Å; F82-Y109 HydrophobicContact CE2-CD2 4.32Å; F82-Y109 HydrophobicContact CE2-CE2 4.18Å; F82-Y109 AromaticContact CZ-CD2 3.6Å; F82-Y109 HydrophobicContact CZ-CD2 3.6Å; F82-Y109 AromaticContact CZ-CE2 3.44Å; F82-Y109 HydrophobicContact CZ-CE2 3.44Å; F82-Y109 VanDerWaalsContact CZ-CE2 3.44Å; Y109-R111 HydrophobicContact CE1-CB 4.15Å
110V91.2Very high81.1Confident82 Ų8284.9 Ų84.950%0.49744%0.436SS..EExtended strand (participates in β ladder)trans-125.2132.1176178.90000109.4L81L81-V110 HydrophobicContact CB-CB 4.26Å; L81-V110 HydrophobicContact CD2-CB 4.41Å; L81-V110 PolarHBondContact N-O 3.13Å; L81-V110 PolarHBondContact O-N 3.42Å
111R93Very high80Confident119 Ų11987.2 Ų87.245%0.44946%0.458SS..EExtended strand (participates in β ladder)trans-112.1104.2177.3-165.6178.2-178.3171.83.9109.9F78 Y109 P113F78-R111 HydrophobicContact CB-CG 3.68Å; F78-R111 HydrophobicContact CD1-CG 3.57Å; F78-R111 VanDerWaalsContact CD2-NE 3.3Å; F78-R111 HydrophobicContact CE1-CG 4.36Å; F78-R111 HydrophobicContact CG-CG 3.79Å; Y109-R111 HydrophobicContact CE1-CB 4.15Å; R111-P113 WeakPolarHBondContact O-CD 3.26Å
112L95Very high79.1Confident28 Ų2890.1 Ų90.115%0.14747%0.471CS..EExtended strand (participates in β ladder)trans-89.6112.8-179.3178.868.4000110.1L6 L8 V22 F78 L79 I114L6-L112 HydrophobicContact CB-CD1 3.79Å; L6-L112 VanDerWaalsContact O-CD1 3.25Å; L6-L112 WeakPolarHBondContact O-CD1 3.18Å; L8-L112 HydrophobicContact CB-CD2 4.16Å; L8-L112 HydrophobicContact CB-CG 4.4Å; V22-L112 HydrophobicContact CG1-CD2 4.3Å; V22-L112 HydrophobicContact CG2-CD2 4.07Å; F78-L112 CarbonylContact C-O 3.53Å; F78-L112 VanDerWaalsContact CA-O 3.31Å; F78-L112 WeakPolarHBondContact CA-O 3.47Å; L79-L112 HydrophobicContact CB-CB 4.19Å; L79-L112 HydrophobicContact CD2-CD2 4.25Å; L79-L112 PolarHBondContact N-O 3.06Å; L79-L112 PolarHBondContact O-N 3.2Å; L112-I114 PolarHBondContact O-N 3.03Å
113P95.7Very high78.1Confident30 Ų3090.3 Ų90.320%0.19547%0.474CS..EExtended strand (participates in β ladder)trans-67.3134.1178.6-17.732000111.5L8 F78 R111L8-P113 PolarHBondContact N-O 2.85Å; F78-P113 HydrophobicContact CD1-CB 4Å; F78-P113 HydrophobicContact CD1-CG 4.12Å; F78-P113 HydrophobicContact CE1-CB 4.01Å; F78-P113 HydrophobicContact CE1-CG 4.05Å; R111-P113 WeakPolarHBondContact O-CD 3.26Å
114I94.5Very high77.3Confident4 Ų490.8 Ų90.82%0.02148%0.481CS..EExtended strand (participates in β ladder)trans-98.5122.7170.4-53.1177000107.5L8 I10 Y44 H77 L79 L112 F116L8-I114 HydrophobicContact CB-CG1 4.29Å; L8-I114 HydrophobicContact CD2-CD1 4.44Å; L8-I114 HydrophobicContact CD2-CG1 4.21Å; L8-I114 CarbonylContact O-C 3.53Å; L8-I114 WeakPolarHBondContact O-CA 3.34Å; I10-I114 HydrophobicContact CD1-CG2 3.66Å; I10-I114 HydrophobicContact CG1-CG2 4.1Å; Y44-I114 HydrophobicContact CE1-CD1 4.02Å; Y44-I114 HydrophobicContact CE2-CD1 4.19Å; H77-I114 HydrophobicContact CB-CB 3.81Å; H77-I114 HydrophobicContact CB-CD1 4.39Å; H77-I114 HydrophobicContact CB-CG1 4.47Å; H77-I114 HydrophobicContact CB-CG2 4.43Å; H77-I114 PolarHBondContact O-N 3.39Å; L79-I114 HydrophobicContact CB-CD1 4.45Å; L112-I114 PolarHBondContact O-N 3.03Å; I114-F116 HydrophobicContact CG2-CE1 4.42Å; I114-F116 HydrophobicContact CG2-CZ 4.43Å
115R92.1Very high76.6Confident130 Ų13087.6 Ų87.649%0.49148%0.477SS..EExtended strand (participates in β ladder)trans-116.4135.6179.8-63.3-61.8-172.1176.22.8109.7L8 I9 I10L8-R115 PolarHBondContact O-N 3.48Å; I9-R115 WeakPolarHBondContact CA-O 3.49Å; I10-R115 PolarHBondContact N-O 2.87Å
116F90.2Very high75.8Confident37 Ų3789.4 Ų89.416%0.16248%0.481CS..EExtended strand (participates in β ladder)trans-96.4138.1173.5-53.1-75.7000109.7I10 Y44 L65 T72 F73 H77 I114I10-F116 HydrophobicContact CB-CD1 4.03Å; I10-F116 HydrophobicContact CB-CE1 4.38Å; I10-F116 HydrophobicContact CD1-CE1 4.16Å; I10-F116 HydrophobicContact CG2-CD1 4.35Å; I10-F116 WeakPolarHBondContact O-CA 3.28Å; Y44-F116 VanDerWaalsContact OH-CZ 3.31Å; Y44-F116 WeakPolarHBondContact OH-CZ 3.33Å; L65-F116 HydrophobicContact CD2-CE1 3.93Å; T72-F116 HydrophobicContact CG2-CE2 4.48Å; T72-F116 HydrophobicContact CG2-CZ 4.04Å; T72-F116 WeakPolarHBondContact O-CE2 3.36Å; F73-F116 HydrophobicContact CD1-CB 3.73Å; F73-F116 AromaticContact CD1-CD1 3.74Å; F73-F116 HydrophobicContact CD1-CD1 3.74Å; F73-F116 HydrophobicContact CD1-CD2 4Å; F73-F116 HydrophobicContact CD1-CE1 4.32Å; F73-F116 AromaticContact CD1-CG 3.55Å; F73-F116 HydrophobicContact CD1-CG 3.55Å; F73-F116 HydrophobicContact CE1-CB 4.4Å; F73-F116 AromaticContact CE1-CD1 3.82Å; F73-F116 HydrophobicContact CE1-CD1 3.82Å; F73-F116 HydrophobicContact CE1-CE1 4.26Å; F73-F116 HydrophobicContact CE1-CG 4.12Å; H77-F116 HydrophobicContact CB-CE2 4.34Å; H77-F116 HydrophobicContact CB-CZ 4.42Å; H77-F116 AromaticContact CD2-CE2 3.67Å; H77-F116 AromaticContact CG-CE2 3.92Å; H77-F116 AromaticContact CG-CZ 3.98Å; I114-F116 HydrophobicContact CG2-CE1 4.42Å; I114-F116 HydrophobicContact CG2-CZ 4.43Å
117R86.5Confident74.7Confident143 Ų14393 Ų9354%0.5451%0.505SS..EExtended strand (participates in β ladder)trans-119.3115.6170.7-75.9-173.6172.7175.1-6.5108.7I9 I10 G12I9-R117 HydrophobicContact CG2-CB 4.45Å; I9-R117 HydrophobicContact CG2-CG 3.95Å; I10-R117 PolarHBondContact O-N 2.83Å; G12-R117 PolarHBondContact N-O 3.38Å; G12-R117 VanDerWaalsContact N-O 3.15Å
118I79.1Confident73.4Confident111 Ų11195.1 Ų95.157%0.56952%0.516SS*.  trans-90112.2173-56.7157.1000105.9Y14Y14-I118 WeakPolarHBondContact OH-CD1 3.43Å
119G72.5Confident71.8Confident39 Ų39101.1 Ų101.140%0.40254%0.537SS..SBendtrans169.4147.3-178.800000109.8A121G119-A121 PolarHBondContact O-N 3.36Å
120A59.3Low69.8Low97 Ų97105.2 Ų105.280%0.80256%0.56SS**  trans-51.5126170.900000107.6E122A120-E122 PolarHBondContact O-N 3.12Å
121A57.7Low67.5Low66 Ų66108.4 Ų108.455%0.54557%0.574SS.*  trans-67.178.9173.900000107.8G119 E123G119-A121 PolarHBondContact O-N 3.36Å; A121-E123 HydrophobicContact CB-CG 4.18Å; A121-E123 PolarHBondContact O-N 3.48Å
122E58.7Low65Low172 Ų172112 Ų11280%0.80460%0.596SS**  trans-65.584.8139.9-75.6-171.817600104.3A120 T124A120-E122 PolarHBondContact O-N 3.12Å; E122-T124 PolarHBondContact O-N 3.09Å
123E59.3Low62.5Low163 Ų163119.2 Ų119.276%0.76263%0.626SS**  trans-60.579151.8-63-168.816400104.7A121 P125A121-E123 HydrophobicContact CB-CG 4.18Å; A121-E123 PolarHBondContact O-N 3.48Å; E123-P125 VanDerWaalsContact C-N 3.33Å; E123-P125 WeakPolarHBondContact O-CD 3.25Å
124T54.1Low59.9Low108 Ų108123.9 Ų123.966%0.66365%0.654SS**  trans-56.7112.3155.9-29.60000102.3E122 E126E122-T124 PolarHBondContact O-N 3.09Å; T124-E126 PolarHBondContact O-N 3.1Å
125P51.8Low57.7Low96 Ų96132.7 Ų132.762%0.62369%0.692SS**  trans-53.3135.2169.525.3-30.7000103.9E123 S127E123-P125 VanDerWaalsContact C-N 3.33Å; E123-P125 WeakPolarHBondContact O-CD 3.25Å; P125-S127 PolarHBondContact O-N 3.31Å
126E53.2Low55.8Low189 Ų189135 Ų13588%0.88371%0.706SS**  trans-59.487.5160.3-78.1-174.1156.900104.9T124 T128T124-E126 PolarHBondContact O-N 3.1Å; E126-T128 VanDerWaalsContact C-N 3.29Å; E126-T128 PolarHBondContact O-N 3.18Å; E126-T128 PolarHBondContact O-OG1 2.62Å
127S45.9Very low53.6Low90 Ų90139.1 Ų139.163%0.62973%0.728SS**  trans-59.6104.9172.751.90000103.7P125 E129P125-S127 PolarHBondContact O-N 3.31Å; S127-E129 PolarHBondContact O-N 2.73Å
128T46.2Very low51.9Low140 Ų140136 Ų13686%0.85973%0.726SS**  trans-6574.8170-60.50000106.6E126E126-T128 VanDerWaalsContact C-N 3.29Å; E126-T128 PolarHBondContact O-N 3.18Å; E126-T128 PolarHBondContact O-OG1 2.62Å
129E45.2Very low50.9Low173 Ų173139.7 Ų139.781%0.80874%0.738SS**  trans-139.946.5169.3-72.6-162.5169.800109S127 N131S127-E129 PolarHBondContact O-N 2.73Å; E129-N131 PolarHBondContact O-N 3.31Å
130E45.5Very low50.2Low193 Ų193141.7 Ų141.790%0.90275%0.746SS**  trans-90.294.3154.2-150.9177-171.500107.2Q132E130-Q132 PolarHBondContact O-N 2.65Å
131N41.1Very low50Low149 Ų149142.5 Ų142.580%0.79774%0.737SS**  trans-22.1129.6166.3-86.8-64.3000113.1E129 K133E129-N131 PolarHBondContact O-N 3.31Å; N131-K133 PolarHBondContact O-N 2.94Å
132Q42.3Very low49.9Very low195 Ų195145.8 Ų145.891%0.91174%0.744SS**  trans-43.485.8162.2-72.2174.5-12.500111.4E130E130-Q132 PolarHBondContact O-N 2.65Å
133K41.3Very low49.6Very low178 Ų178141.9 Ų141.977%0.77474%0.736SS**  trans-11592.9153.5-114.2178.8-177.7173.50105.1N131 K135N131-K133 PolarHBondContact O-N 2.94Å; K133-K135 PolarHBondContact O-N 3.34Å
134V41.5Very low49.7Very low129 Ų129142.4 Ų142.478%0.78274%0.736SS**  trans-54.884.3165-177.60000107.6K136V134-K136 PolarHBondContact O-N 3.42Å
135K48.4Very low49.8Very low188 Ų188146.8 Ų146.882%0.81775%0.746SS**  trans-74.888.4166.8-83.7-176.4179171.70105.6K133 L137K133-K135 PolarHBondContact O-N 3.34Å; K135-L137 PolarHBondContact O-N 3.02Å; K135-L137 VanDerWaalsContact O-N 3.15Å
136K51.3Low49.4Very low180 Ų180145.3 Ų145.378%0.78375%0.748SS**  trans-35.4119.1167.5-67.9177.7177.9175.60108.6V134V134-K136 PolarHBondContact O-N 3.42Å
137L44.3Very low49.1Very low122 Ų122140 Ų14064%0.63975%0.745SS**  trans-49.6135.2168.2-102.8103.9000108.1K135 K139K135-L137 PolarHBondContact O-N 3.02Å; K135-L137 VanDerWaalsContact O-N 3.15Å; L137-K139 PolarHBondContact O-N 3.45Å; L137-K139 VanDerWaalsContact O-N 3.15Å
138P52.4Low48.9Very low77 Ų77139.5 Ų139.550%0.575%0.753SS.*  trans-57.4124.6177.223-31.6000109S140 L141P138-S140 PolarHBondContact O-N 2.74Å; P138-L141 HydrophobicContact CG-CD1 4.34Å; P138-L141 PolarHBondContact O-N 2.81Å; P138-L141 VanDerWaalsContact O-N 3.11Å
139K57.9Low48.9Very low189 Ų189140.7 Ų140.782%0.82275%0.754SS**THydrogen-bonded Turntrans-55.5-10.6-179.7-68.9-179176.3-179.10113.7L137L137-K139 PolarHBondContact O-N 3.45Å; L137-K139 VanDerWaalsContact O-N 3.15Å
140S57.5Low49.6Very low81 Ų81142.3 Ų142.357%0.56676%0.758SS**THydrogen-bonded Turntrans-77.3-14.8177.456.80000114.8P138 S143P138-S140 PolarHBondContact O-N 2.74Å; S140-S143 PolarHBondContact O-OG 2.86Å
141L54.9Low49.8Very low115 Ų115138.8 Ų138.860%0.60275%0.752SS**SBendtrans-96.1-15.9177.7-77.3172.3000114P138P138-L141 HydrophobicContact CG-CD1 4.34Å; P138-L141 PolarHBondContact O-N 2.81Å; P138-L141 VanDerWaalsContact O-N 3.11Å
142L55Low49.8Very low134 Ų134137.2 Ų137.270%0.70275%0.753SS**SBendtrans-90.3-9177.1-85.8149.6000113.5
143S53.6Low50.5Low90 Ų90137.5 Ų137.563%0.62975%0.751SS**SBendtrans-87.4-2.3179.361.10000114.8S140S140-S143 PolarHBondContact O-OG 2.86Å
144K61.1Low50.9Low174 Ų174137.3 Ų137.376%0.75775%0.753SS**SBendtrans-101.1-6.1-175.9-76.3-172.5175-176.40115.7
145F55.4Low51.4Low201 Ų201140.3 Ų140.388%0.88276%0.759SS**SBendtrans-121.89.4-178.8-78.3-84000114
146G44.5Very low51.3Low64 Ų64141.3 Ų141.366%0.6676%0.763SS**SBendtrans-88.1110.4173.800000111.3
147G45.3Very low51.3Low79 Ų79136.2 Ų136.281%0.81476%0.761SS**  trans-50134.1178.800000113.5N149G147-N149 PolarHBondContact O-N 2.73Å
148G41.9Very low51.8Low78 Ų78139.6 Ų139.680%0.80477%0.771SS**  trans-72121.3175.300000111.5
149N47.2Very low51.8Low165 Ų165145.6 Ų145.688%0.88279%0.789SS**  trans-106.4105.4153.8-91.2-15.7000107.7G147G147-N149 PolarHBondContact O-N 2.73Å
150K60.4Low51.4Low207 Ų207139.5 Ų139.590%0.978%0.78SS**  trans-104.5121.9166.3-95.4-175.6176.81770108.6
151P47.8Very low51.2Low120 Ų120144.2 Ų144.278%0.77980%0.797SS**  trans-82.7146.4165.831.6-29.4000111.5
152S41.6Very low51Low116 Ų116143.1 Ų143.181%0.81181%0.805SS**  trans-37.3141173.451.80000117.6
153K57Low50.9Low201 Ų201140.6 Ų140.687%0.87481%0.811SS**  trans-153.1139.1137.1-142.2171.3-176.5177.80112.6
154Q49.6Very low51.1Low173 Ų173144.1 Ų144.181%0.80882%0.823SS**  trans-52.9147.1-176.9-63.9153.5-59.900114.1
155E51.8Low50.8Low192 Ų192143.6 Ų143.690%0.89782%0.823SS**  -169.6158.5111.6-114.7-178.4150.900114.5
156K47.7Very low50.8Low210 Ų210141.4 Ų141.491%0.91382%0.819SS**  trans-76.3154.4-166.2-72.3159.3166.3169.40114.4
157G49.7Very low51.2Low72 Ų72141.4 Ų141.474%0.74282%0.82SS**  trans150.388.3151.400000113.3
158K55.8Low51.9Low193 Ų193146.2 Ų146.284%0.83982%0.818SS**  76.6118.593-116.3-177.1-177.1175.90116.3
159K51.6Low52.4Low203 Ų203151.1 Ų151.188%0.88382%0.818SS**  trans64.2135.2153.3-70.9178.7171.7-172.50117.6
160G49.5Very low52.7Low62 Ų62148 Ų14864%0.63982%0.815SS**  cis169.3178.12.300000110
161I54Low52.6Low179 Ų179144 Ų14492%0.91881%0.813SS**  trans76.4140.8160.5-46.9165.2000115.1
162A50.7Low52.7Low93 Ų93147.5 Ų147.577%0.76982%0.818SS**  cis-179153.6-26.800000105.6
163G52.3Low53.3Low80 Ų80145.8 Ų145.883%0.82582%0.819SS**  trans94140.8169.700000114
164D57.5Low53.3Low164 Ų164145.2 Ų145.288%0.87782%0.817SS**  cis-159.2150.72.2-159.92.6000107.8
165Q56.2Low53.3Low163 Ų163144.7 Ų144.776%0.76282%0.818SS**  trans-92.8171.5-177.7-64.5-175.339.200111.6
166L54.5Low52.8Low155 Ų155140.9 Ų140.981%0.81281%0.809SS**  trans115.2112.4137.9-113.188.5000117.6
167G52.1Low53.4Low65 Ų65138.4 Ų138.467%0.6780%0.803SS**  trans167.483.8159.800000110.5
168K60.3Low53.6Low179 Ų179144.9 Ų144.978%0.77881%0.811SS**  55.6135.4100.3-65.8179.6-177.4173.30112.7
169K54.1Low53.2Low182 Ų182139.3 Ų139.379%0.79181%0.808SS**  cis-170.9130.72.5-106.2174.9175.4-172.50103.8
170A52.1Low52.7Low100 Ų100133.2 Ų133.283%0.82680%0.803SS**  55.4117.4111.700000117.3
171S57.8Low52.5Low123 Ų123138.3 Ų138.386%0.8681%0.808SS**  trans-172.2133.3130.8-178.60000111.7
172H51Low51.9Low192 Ų192134.8 Ų134.889%0.88980%0.799SS**  trans-73.6148-177.2-77.8-91.4000113.9
173G53.7Low51.8Low80 Ų80139.7 Ų139.783%0.82580%0.799SS**  trans-151.788.5164.800000110.5
174K56.7Low51.6Low190 Ų190144.4 Ų144.483%0.82680%0.8SS**  trans-81.1114.5177.8176.2-179.1-179.7-178.50108.8
175L49.5Very low50.9Low161 Ų161141.9 Ų141.984%0.84380%0.795SS**  trans-127.6111.3167.4-109.2155.6000109.6
176T43Very low50.7Low113 Ų113140 Ų14069%0.69380%0.8SS**  trans-77.8122.4171.240.10000109.7
177I58.8Low50.3Low157 Ų157136.8 Ų136.881%0.80579%0.79SS**  trans-122.9115.1159.1-61.5-178.2000107.6
178K55.3Low50.2Low209 Ų209142 Ų14291%0.90980%0.797SS**  trans-92.7142.7169.6-86.3179.6170.6179.30108.4
179G46.7Very low49.8Very low75 Ų75143.2 Ų143.277%0.77380%0.802SS**  trans116.4102.6171.300000109.9
180G40.4Very low49.5Very low76 Ų76143.9 Ų143.978%0.78481%0.808SS**  cis95.580.932.600000108.7
181K46.5Very low49.2Very low168 Ų168144.2 Ų144.273%0.7381%0.811SS**  trans-164.3111147.6-103.4168.4-170.8-175.80108.7Y183K181-Y183 HydrophobicContact CB-CE2 4.08Å
182S42Very low49Very low105 Ų105142.2 Ų142.273%0.73480%0.802SS**  trans-63.1129.9166177.50000108.9
183Y48.6Very low49Very low196 Ų196141.6 Ų141.677%0.76980%0.8SS**  trans-118.9105.5161-56.8-76.1000106.3K181K181-Y183 HydrophobicContact CB-CE2 4.08Å
184E47.3Very low49Very low179 Ų179146.4 Ų146.484%0.83681%0.806SS**  trans-61.8142.6172.7-92.1173.2136.600110.9
185S43.6Very low49.2Very low111 Ų111141.5 Ų141.578%0.77679%0.788SS**  trans-52.5131.316956.60000112.6
186S51.5Low49.9Very low124 Ų124137.3 Ų137.387%0.86777%0.771SS**  trans-126.588.6149.1-170.40000107.7
187S45.9Very low50.9Low87 Ų87136.1 Ų136.161%0.60876%0.763SS**  trans-68.515516147.90000110.2
188E49.1Very low51.1Low174 Ų174136.6 Ų136.681%0.81376%0.762SS**  trans73.890.6164.5-59.5178.714700116.9
189K52.6Low51.7Low205 Ų205130.4 Ų130.489%0.89174%0.736SS**  164.983130-89.3162.1-176.1178.50110.6
190E48.6Very low52.6Low196 Ų196132.7 Ų132.792%0.91673%0.727SS**  trans-156.567.9154.7-129.1173.7174.300110.3
191A45.8Very low53.9Low107 Ų107131.2 Ų131.288%0.88470%0.702SS**  trans-107.675167.800000107.9
192A52.3Low55Low82 Ų82126 Ų12668%0.67869%0.691SS**  trans-161.7129.716500000110.2
193Q51.9Low56.6Low179 Ų179125.9 Ų125.984%0.83668%0.677SS**  trans85.556166.5-54.5177.519.900118.3L195Q193-L195 PolarHBondContact O-N 2.88Å
194L52.7Low57.6Low181 Ų181120.3 Ų120.395%0.94866%0.658SS**  trans-81.190.8146.2-81.7165.9000108.3
195L60.3Low58.7Low86 Ų86113.9 Ų113.945%0.4563%0.631SS.*  trans-65.5141.3163.5-73.1172.6000108.8Q193 V197Q193-L195 PolarHBondContact O-N 2.88Å; L195-V197 PolarHBondContact O-N 3.48Å
196P64.5Low59.9Low74 Ų74114.1 Ų114.148%0.48162%0.62SS.*  trans-59.1129179.723.1-30.3000109.5E198 E199P196-E198 PolarHBondContact O-N 2.82Å; P196-E199 HydrophobicContact CG-CB 4.28Å; P196-E199 WeakPolarHBondContact O-CB 3.38Å; P196-E199 PolarHBondContact O-N 2.93Å
197V64.5Low60.9Low88 Ų88116.1 Ų116.153%0.53361%0.608SS.*Hα-helixtrans-50.9-27.1178.7174.60000111.9L195 E199 Q200 V201L195-V197 PolarHBondContact O-N 3.48Å; V197-E199 VanDerWaalsContact C-N 3.32Å; V197-E199 PolarHBondContact O-N 2.9Å; V197-Q200 PolarHBondContact O-N 2.78Å; V197-V201 HydrophobicContact CG1-CG2 4.47Å; V197-V201 WeakPolarHBondContact O-CG2 3.46Å; V197-V201 PolarHBondContact O-N 2.97Å; V197-V201 VanDerWaalsContact O-N 3.1Å
198E63.4Low61.7Low167 Ų167114.5 Ų114.578%0.7859%0.593SS**Hα-helixtrans-61.4-35.6174.5-64.9-176.3161.100113.3P196 V201 A202P196-E198 PolarHBondContact O-N 2.82Å; E198-V201 PolarHBondContact O-N 3.41Å; E198-A202 PolarHBondContact O-N 3.27Å; E198-A202 VanDerWaalsContact O-N 3.09Å
199E67.8Low62.5Low78 Ų78113.7 Ų113.736%0.36459%0.586SS.*Hα-helixtrans-75.4-31.3179.1-159.9-173.415100111.9P196 V197 K203P196-E199 HydrophobicContact CG-CB 4.28Å; P196-E199 WeakPolarHBondContact O-CB 3.38Å; P196-E199 PolarHBondContact O-N 2.93Å; V197-E199 VanDerWaalsContact C-N 3.32Å; V197-E199 PolarHBondContact O-N 2.9Å; E199-K203 WeakPolarHBondContact O-CG 3.15Å; E199-K203 PolarHBondContact O-N 2.84Å; E199-K203 VanDerWaalsContact O-N 3.12Å; E199-K203 WeakPolarHBondContact OE1-CE 3.31Å; E199-K203 IonicContact OE1-NZ 3.63Å; E199-K203 PolarHBondContact OE1-NZ 2.85Å
200Q66Low62.9Low124 Ų124109.7 Ų109.758%0.57957%0.572SS**Hα-helixtrans-69.6-39.2173.1-69.2-171.8-0.800111.5V197 K203 E204V197-Q200 PolarHBondContact O-N 2.78Å; Q200-K203 PolarHBondContact O-N 3.41Å; Q200-E204 PolarHBondContact O-N 2.78Å
201V66.9Low63.4Low44 Ų44103.6 Ų103.627%0.26756%0.555SS.*Hα-helixtrans-64.4-40.8175.3175.30000111L60 V197 E198 E204 V205L60-V201 HydrophobicContact CD1-CG1 4.38Å; L60-V201 HydrophobicContact CD2-CG1 4.24Å; L60-V201 HydrophobicContact CD2-CG2 4.48Å; V197-V201 HydrophobicContact CG1-CG2 4.47Å; V197-V201 WeakPolarHBondContact O-CG2 3.46Å; V197-V201 PolarHBondContact O-N 2.97Å; V197-V201 VanDerWaalsContact O-N 3.1Å; E198-V201 PolarHBondContact O-N 3.41Å; V201-E204 PolarHBondContact O-N 3.31Å; V201-V205 VanDerWaalsContact O-CG2 3.3Å; V201-V205 WeakPolarHBondContact O-CG2 3.28Å; V201-V205 PolarHBondContact O-N 3.23Å; V201-V205 VanDerWaalsContact O-N 3.12Å
202A70.7Confident64.1Low60 Ų60105.7 Ų105.750%0.49655%0.551SS.*Hα-helixtrans-62.1-44.2175.800000112.4E198 E204 V205 E206E198-A202 PolarHBondContact O-N 3.27Å; E198-A202 VanDerWaalsContact O-N 3.09Å; A202-E204 PolarHBondContact O-N 3.44Å; A202-V205 PolarHBondContact O-N 3.4Å; A202-E206 PolarHBondContact O-N 3.32Å
203K74Confident64.3Low102 Ų102108.9 Ų108.944%0.44356%0.557SS.*Hα-helixtrans-67.2-31.8178.9-74174.7-174.9166.20113.4E199 Q200 R207E199-K203 WeakPolarHBondContact O-CG 3.15Å; E199-K203 PolarHBondContact O-N 2.84Å; E199-K203 VanDerWaalsContact O-N 3.12Å; E199-K203 WeakPolarHBondContact OE1-CE 3.31Å; E199-K203 IonicContact OE1-NZ 3.63Å; E199-K203 PolarHBondContact OE1-NZ 2.85Å; Q200-K203 PolarHBondContact O-N 3.41Å; K203-R207 PolarHBondContact O-N 3.45Å
204E70.9Confident64.8Low78 Ų78106.1 Ų106.136%0.36455%0.552SS.*Hα-helixtrans-77.3-37.5178.8-157169.9-159.300112Q200 V201 A202 E206 R207 D208Q200-E204 PolarHBondContact O-N 2.78Å; V201-E204 PolarHBondContact O-N 3.31Å; A202-E204 PolarHBondContact O-N 3.44Å; E204-E206 VanDerWaalsContact C-N 3.26Å; E204-E206 PolarHBondContact O-N 3.49Å; E204-R207 PolarHBondContact O-N 3.24Å; E204-D208 PolarHBondContact O-N 2.92Å
205V70.1Confident65Low44 Ų44104.6 Ų104.627%0.26755%0.545SS..Hα-helixtrans-63-33173.6172.40000111.9Y21 V201 A202 K209Y21-V205 HydrophobicContact CE1-CG2 4.49Å; Y21-V205 HydrophobicContact CE2-CG2 4.04Å; V201-V205 VanDerWaalsContact O-CG2 3.3Å; V201-V205 WeakPolarHBondContact O-CG2 3.28Å; V201-V205 PolarHBondContact O-N 3.23Å; V201-V205 VanDerWaalsContact O-N 3.12Å; A202-V205 PolarHBondContact O-N 3.4Å; V205-K209 PolarHBondContact O-N 3.31Å
206E68.8Low64.8Low117 Ų117108.3 Ų108.355%0.54757%0.565SS.*Hα-helixtrans-74.1-37.8177.7-159.7176.5-178.400112.7A202 E204 D208 K209 M210A202-E206 PolarHBondContact O-N 3.32Å; E204-E206 VanDerWaalsContact C-N 3.26Å; E204-E206 PolarHBondContact O-N 3.49Å; E206-D208 PolarHBondContact O-N 3.22Å; E206-K209 PolarHBondContact O-N 3.32Å; E206-M210 HydrophobicContact CG-CE 4.13Å; E206-M210 PolarHBondContact O-N 3.4Å
207R72.7Confident64.6Low165 Ų165114.1 Ų114.162%0.62358%0.583SS**Hα-helixtrans-62.1-41.2174.3-92.4-168.3-93.9131.6-7.1112.6K203 E204 K209 M210 A211K203-R207 PolarHBondContact O-N 3.45Å; E204-R207 PolarHBondContact O-N 3.24Å; R207-K209 VanDerWaalsContact C-N 3.27Å; R207-K209 PolarHBondContact O-N 2.94Å; R207-M210 PolarHBondContact O-N 3.38Å; R207-A211 PolarHBondContact O-N 3.44Å
208D62.2Low64.3Low53 Ų53119.1 Ų119.128%0.28360%0.597SS.*Hα-helixtrans-69.6-24.5179.1-79-1.2000112.3R62 E204 E206R62-D208 IonicContact NH1-OD2 3.99Å; E204-D208 PolarHBondContact O-N 2.92Å; E206-D208 PolarHBondContact O-N 3.22Å
209K65.9Low64.1Low157 Ų157120.2 Ų120.268%0.68360%0.603SS**Hα-helixtrans-72.1-33.5172.4-76.8-173.7177.6-167.60113V205 E206 R207V205-K209 PolarHBondContact O-N 3.31Å; E206-K209 PolarHBondContact O-N 3.32Å; R207-K209 VanDerWaalsContact C-N 3.27Å; R207-K209 PolarHBondContact O-N 2.94Å
210M60.3Low63.4Low121 Ų121125 Ų12560%0.59663%0.625SS**Hα-helixtrans-80.6-25.3179.7-62.8-173.4-165.200113.3E206 R207 L212E206-M210 HydrophobicContact CG-CE 4.13Å; E206-M210 PolarHBondContact O-N 3.4Å; R207-M210 PolarHBondContact O-N 3.38Å; M210-L212 VanDerWaalsContact C-N 3.29Å; M210-L212 PolarHBondContact O-N 2.78Å
211A60.2Low63Low68 Ų68127.2 Ų127.256%0.56264%0.635SS**Hα-helixtrans-73.3-19.6-179.700000113.7R207R207-A211 PolarHBondContact O-N 3.44Å
212L59Low62.8Low152 Ų152133 Ų13380%0.79666%0.664SS**THydrogen-bonded Turntrans-77.9-19.4178.5-73.4170.4000113.5M210M210-L212 VanDerWaalsContact C-N 3.29Å; M210-L212 PolarHBondContact O-N 2.78Å
213D58.4Low62.3Low149 Ų149139.1 Ų139.180%0.79768%0.683SS**THydrogen-bonded Turntrans-93.5-2.3-178.2-84.2-16.5000114.3
214V61.7Low61.6Low120 Ų120139.6 Ų139.673%0.72770%0.699SS**SBendtrans-104.6-6.5-169.4179.90000114.2
215N57.2Low60.9Low149 Ų149143.8 Ų143.880%0.79772%0.724SS**  trans-106.215.3-169.9-134.232.9000116.8K217N215-K217 VanDerWaalsContact C-N 3.33Å; N215-K217 PolarHBondContact O-N 3.05Å
216D56.1Low60.4Low165 Ų165146.5 Ų146.588%0.88275%0.751SS**SBendtrans-89.118.8-179.7-101.1-9.3000114.9
217K58.8Low59.6Low195 Ų195147.2 Ų147.285%0.84877%0.769SS**SBendtrans-14776.4178-79.2-173.8176.2172.80113.2N215N215-K217 VanDerWaalsContact C-N 3.33Å; N215-K217 PolarHBondContact O-N 3.05Å
218K58.6Low59.1Low193 Ų193142.3 Ų142.384%0.83977%0.769SS**  trans-176.5147147.3-114.4171.6177.4-177.50112
219E59Low58.8Low191 Ų191147 Ų14789%0.89380%0.8SS**  trans94.975.9166.4-62.2168.8-160.200115.5
220Q53Low58.4Low179 Ų179147.2 Ų147.284%0.83680%0.801SS**  trans-98.5149147.6-170176.4-0.900107
221E58.7Low58.7Low169 Ų169145.1 Ų145.179%0.7980%0.799SS**  trans98.393.8174.2-55.8177.6-176.100115.6
222D62.7Low59.1Low165 Ų165146.3 Ų146.388%0.88280%0.803SS**  -172.6122.2111.2-89.1-23.2000111.7
223E60.2Low59.6Low190 Ų190144.8 Ų144.889%0.88880%0.795SS**  trans-68.8144.6172.6-79.9172.2129.500112.3
224S59.2Low60Low111 Ų111142 Ų14278%0.77678%0.781SS**  176.7110.9124.938.80000112.9
225D55.9Low60.1Low166 Ų166143.6 Ų143.689%0.88878%0.775SS**  trans31.6104.2135.7-55.5-28.8000120.6
226A59.2Low60.7Low102 Ų102143.8 Ų143.884%0.84377%0.769SS**  trans-152.3113.8142.300000111.3G228A226-G228 PolarHBondContact O-N 3.09Å
227S52.4Low61.5Low132 Ų132141.4 Ų141.492%0.92376%0.756SS**  trans-58.2124.5176.857.90000112.8
228G61.9Low62.3Low61 Ų61137.3 Ų137.363%0.62974%0.743SS**  trans-148.5113.8166.700000109.3A226 K230A226-G228 PolarHBondContact O-N 3.09Å; G228-K230 PolarHBondContact O-N 2.86Å
229T56Low62.9Low152 Ų152131.8 Ų131.893%0.93372%0.722SS**  trans-58.9101.2176.646.60000110.1
230K58.7Low63.6Low161 Ų161128.5 Ų128.570%0.771%0.71SS**  trans-99.1137.8174.1-77.5-176.8-179.4173.10111.2G228G228-K230 PolarHBondContact O-N 2.86Å
231S65.9Low64.9Low78 Ų78123.3 Ų123.355%0.54569%0.694SS.*  trans-56.1139.3179.3-1780000111.5N233 D234S231-N233 PolarHBondContact O-N 2.85Å; S231-D234 PolarHBondContact O-N 2.82Å; S231-D234 VanDerWaalsContact O-N 3.09Å
232S69.1Low65.9Low93 Ų93120.2 Ų120.265%0.6568%0.679SS**THydrogen-bonded Turntrans-59.6-12-175.542.70000115.4
233N69.1Low67Low119 Ų119116.9 Ų116.964%0.63667%0.666SS**THydrogen-bonded Turntrans-80.6-19.6175.5-89.52.2000114.4S231S231-N233 PolarHBondContact O-N 2.85Å
234D65.9Low68.4Low92 Ų92113.3 Ų113.349%0.49265%0.653SS.*Hα-helixtrans-77.6-29.1-178.2-68.1-23.5000111.9S231 F236 N237 D238S231-D234 PolarHBondContact O-N 2.82Å; S231-D234 VanDerWaalsContact O-N 3.09Å; D234-F236 VanDerWaalsContact C-N 3.3Å; D234-F236 PolarHBondContact O-N 2.82Å; D234-N237 PolarHBondContact O-N 2.81Å; D234-D238 PolarHBondContact O-N 3.13Å
235Y65.4Low69.7Low153 Ų153110.9 Ų110.960%0.663%0.634SS**Hα-helixtrans-60.9-34.9178.6-82.6-83.9000113.4N237 D238 I239Y235-N237 VanDerWaalsContact C-N 3.35Å; Y235-N237 PolarHBondContact O-N 2.8Å; Y235-D238 PolarHBondContact O-N 2.7Å; Y235-I239 WeakPolarHBondContact O-CD1 3.49Å; Y235-I239 VanDerWaalsContact O-CG1 3.28Å; Y235-I239 WeakPolarHBondContact O-CG1 3.26Å; Y235-I239 PolarHBondContact O-N 2.86Å
236F69.5Low71.3Confident152 Ų152106.7 Ų106.767%0.66761%0.611SS**Hα-helixtrans-69.8-31.1-178.3-86.6-78.1000113.3D234D234-F236 VanDerWaalsContact C-N 3.3Å; D234-F236 PolarHBondContact O-N 2.82Å
237N73Confident72.8Confident116 Ų116108 Ų10862%0.6260%0.598SS**Hα-helixtrans-79.9-33.2178.4-71.9-47.2000111.9D234 Y235 L240 S241D234-N237 PolarHBondContact O-N 2.81Å; Y235-N237 VanDerWaalsContact C-N 3.35Å; Y235-N237 PolarHBondContact O-N 2.8Å; N237-L240 PolarHBondContact O-N 3.06Å; N237-S241 PolarHBondContact O-N 3.35Å; N237-S241 PolarHBondContact O-OG 3.17Å
238D75Confident74.7Confident108 Ų108110.1 Ų110.158%0.57859%0.586SS**Hα-helixtrans-70.1-34.9-179.9-136.319.2000112.1D234 Y235 L240 S241D234-D238 PolarHBondContact O-N 3.13Å; Y235-D238 PolarHBondContact O-N 2.7Å; D238-L240 VanDerWaalsContact C-N 3.28Å; D238-L240 PolarHBondContact O-N 3.02Å; D238-S241 WeakPolarHBondContact CA-OG 3.31Å; D238-S241 PolarHBondContact O-N 3.45Å; D238-S241 PolarHBondContact O-OG 3.44Å
239I71.9Confident76.2Confident78 Ų78112.2 Ų112.240%0.458%0.582SS.*Hα-helixtrans-66.2-30.9174.8-67.6166.4000111.5Y235 S241 T245Y235-I239 WeakPolarHBondContact O-CD1 3.49Å; Y235-I239 VanDerWaalsContact O-CG1 3.28Å; Y235-I239 WeakPolarHBondContact O-CG1 3.26Å; Y235-I239 PolarHBondContact O-N 2.86Å; I239-S241 VanDerWaalsContact C-N 3.34Å; I239-T245 PolarHBondContact O-OG1 3.11Å
240L73.6Confident78.1Confident122 Ų122110 Ų11064%0.63956%0.564SS**Hα-helixtrans-79.4-15.3178.4-72.7170.4000113.4N237 D238N237-L240 PolarHBondContact O-N 3.06Å; D238-L240 VanDerWaalsContact C-N 3.28Å; D238-L240 PolarHBondContact O-N 3.02Å
241S80Confident79.9Confident70 Ų70104.6 Ų104.649%0.4955%0.546SS..Hα-helixtrans-83-16.1178.127.80000114.9N237 D238 I239 P243N237-S241 PolarHBondContact O-N 3.35Å; N237-S241 PolarHBondContact O-OG 3.17Å; D238-S241 WeakPolarHBondContact CA-OG 3.31Å; D238-S241 PolarHBondContact O-N 3.45Å; D238-S241 PolarHBondContact O-OG 3.44Å; I239-S241 VanDerWaalsContact C-N 3.34Å; S241-P243 WeakPolarHBondContact O-CD 3.37Å
242H80.3Confident81.3Confident103 Ų103104.8 Ų104.848%0.47754%0.543SS..  trans-107.599.1179.6-73.3-71.5000111.3D244 T245H242-D244 PolarHBondContact O-N 3.44Å; H242-D244 VanDerWaalsContact O-N 3.11Å; H242-T245 HydrophobicContact CB-CG2 3.85Å; H242-T245 PolarHBondContact O-N 3.24Å; H242-T245 PolarHBondContact O-OG1 3.18Å
243P85.5Confident82.6Confident96 Ų96105.2 Ų105.262%0.62354%0.538SS*.Hα-helixtrans-57.1-29.6179.324.4-33.4000112.2S241 T245 L246 F247S241-P243 WeakPolarHBondContact O-CD 3.37Å; P243-T245 PolarHBondContact O-N 3.14Å; P243-L246 PolarHBondContact O-N 3.42Å; P243-F247 PolarHBondContact O-N 2.96Å
244D88.8Confident84Confident115 Ų115104.6 Ų104.662%0.61553%0.534SS*.Hα-helixtrans-64.5-37.6177.8-61.7-27.8000112.9H242 L246 F247 W248H242-D244 PolarHBondContact O-N 3.44Å; H242-D244 VanDerWaalsContact O-N 3.11Å; D244-L246 VanDerWaalsContact C-N 3.34Å; D244-L246 PolarHBondContact O-N 3.5Å; D244-F247 PolarHBondContact O-N 2.92Å; D244-W248 PolarHBondContact O-N 2.84Å; D244-W248 VanDerWaalsContact O-N 3.15Å
245T87.5Confident85.4Confident60 Ų60105.2 Ų105.237%0.36854%0.537SS..Hα-helixtrans-67.2-36.3179.459.20000112.1I239 H242 P243 F247 W248 L249I239-T245 PolarHBondContact O-OG1 3.11Å; H242-T245 HydrophobicContact CB-CG2 3.85Å; H242-T245 PolarHBondContact O-N 3.24Å; H242-T245 PolarHBondContact O-OG1 3.18Å; P243-T245 PolarHBondContact O-N 3.14Å; T245-F247 VanDerWaalsContact C-N 3.35Å; T245-W248 PolarHBondContact O-N 3.04Å; T245-L249 WeakPolarHBondContact O-CB 3.47Å; T245-L249 PolarHBondContact O-N 3.02Å
246L88Confident87Confident78 Ų78103 Ų10341%0.40854%0.535SS..Hα-helixtrans-66.5-37.9176.2-71175.7000111.7P243 D244 L249 L250P243-L246 PolarHBondContact O-N 3.42Å; D244-L246 VanDerWaalsContact C-N 3.34Å; D244-L246 PolarHBondContact O-N 3.5Å; L246-L249 PolarHBondContact O-N 3.41Å; L246-L250 WeakPolarHBondContact O-CB 3.36Å; L246-L250 PolarHBondContact O-N 2.87Å
247F91.3Very high88.3Confident130 Ų13099.3 Ų99.357%0.5752%0.524SS*.Hα-helixtrans-61.6-48.9175.5179.3-99.5000111.4P243 D244 T245 L249 L250 C251P243-F247 PolarHBondContact O-N 2.96Å; D244-F247 PolarHBondContact O-N 2.92Å; T245-F247 VanDerWaalsContact C-N 3.35Å; F247-L249 PolarHBondContact O-N 2.83Å; F247-L250 PolarHBondContact O-N 2.94Å; F247-C251 PolarHBondContact O-N 3.05Å
248W93.3Very high89.4Confident176 Ų17699.5 Ų99.567%0.66753%0.525SS*.Hα-helixtrans-63.6-39.4176.8-76.7108.4000112.8D244 T245 L250 C251 V252D244-W248 PolarHBondContact O-N 2.84Å; D244-W248 VanDerWaalsContact O-N 3.15Å; T245-W248 PolarHBondContact O-N 3.04Å; W248-L250 PolarHBondContact O-N 2.87Å; W248-C251 PolarHBondContact O-N 3.24Å; W248-V252 WeakPolarHBondContact O-CG2 3.49Å; W248-V252 PolarHBondContact O-N 3.31Å
249L93.3Very high90.4Very high104 Ų10499.6 Ų99.655%0.54552%0.524SS..Hα-helixtrans-62.5-42.8176.4-124.2152000111.6T245 L246 F247 V252 L253T245-L249 WeakPolarHBondContact O-CB 3.47Å; T245-L249 PolarHBondContact O-N 3.02Å; L246-L249 PolarHBondContact O-N 3.41Å; F247-L249 PolarHBondContact O-N 2.83Å; L249-V252 PolarHBondContact O-N 2.77Å; L249-L253 WeakPolarHBondContact O-CB 3.32Å; L249-L253 PolarHBondContact O-N 3.08Å
250L94.4Very high91.6Very high107 Ų107100.4 Ų100.456%0.5654%0.537SS*.Hα-helixtrans-64-41.9173.5-93.7160.6000112.1L246 F247 W248 L253 L254L246-L250 WeakPolarHBondContact O-CB 3.36Å; L246-L250 PolarHBondContact O-N 2.87Å; F247-L250 PolarHBondContact O-N 2.94Å; W248-L250 PolarHBondContact O-N 2.87Å; L250-L253 PolarHBondContact O-N 3.27Å; L250-L254 WeakPolarHBondContact O-CB 3.46Å; L250-L254 PolarHBondContact O-N 3.23Å
251C96.2Very high92.5Very high46 Ų46105 Ų10531%0.31155%0.546SS..Hα-helixtrans-60.9-46.7175.1-79.20000111.8F247 W248 L254 L255F247-C251 PolarHBondContact O-N 3.05Å; W248-C251 PolarHBondContact O-N 3.24Å; C251-L254 PolarHBondContact O-N 2.67Å; C251-L255 WeakPolarHBondContact O-CB 3.23Å; C251-L255 PolarHBondContact O-N 3.4Å
252V96.8Very high92.8Very high82 Ų82111.8 Ų111.850%0.49758%0.576SS.*Hα-helixtrans-63.5-42177.2172.40000111.1W248 L249 L255 L256W248-V252 WeakPolarHBondContact O-CG2 3.49Å; W248-V252 PolarHBondContact O-N 3.31Å; L249-V252 PolarHBondContact O-N 2.77Å; V252-L255 PolarHBondContact O-N 3.14Å; V252-L256 HydrophobicContact CG1-CD1 4.2Å; V252-L256 WeakPolarHBondContact O-CG 3.41Å; V252-L256 PolarHBondContact O-N 3.19Å
253L96.7Very high93.4Very high103 Ų103112.2 Ų112.254%0.53958%0.581SS.*Hα-helixtrans-62.2-44.1176.9-161.696000111.7L249 L250 L256 V257L249-L253 WeakPolarHBondContact O-CB 3.32Å; L249-L253 PolarHBondContact O-N 3.08Å; L250-L253 PolarHBondContact O-N 3.27Å; L253-L256 PolarHBondContact O-N 2.85Å; L253-V257 WeakPolarHBondContact O-CG2 3.38Å; L253-V257 PolarHBondContact O-N 2.87Å
254L96.8Very high93.8Very high105 Ų105113.1 Ų113.155%0.5558%0.579SS.*Hα-helixtrans-62.5-41175-91.2164.1000112.1L250 C251 V257 L258L250-L254 WeakPolarHBondContact O-CB 3.46Å; L250-L254 PolarHBondContact O-N 3.23Å; C251-L254 PolarHBondContact O-N 2.67Å; L254-V257 PolarHBondContact O-N 2.99Å; L254-L258 WeakPolarHBondContact O-CG 3.44Å; L254-L258 PolarHBondContact O-N 3.15Å
255L97Very high94.1Very high105 Ų105112.9 Ų112.955%0.5558%0.577SS.*Hα-helixtrans-64.9-41178.2-134155.9000111.2C251 V252 L258 I259C251-L255 WeakPolarHBondContact O-CB 3.23Å; C251-L255 PolarHBondContact O-N 3.4Å; V252-L255 PolarHBondContact O-N 3.14Å; L255-L258 PolarHBondContact O-N 3.34Å; L255-I259 HydrophobicContact CD2-CD1 3.58Å; L255-I259 HydrophobicContact CD2-CG1 4.14Å; L255-I259 VanDerWaalsContact O-CG1 3.26Å; L255-I259 WeakPolarHBondContact O-CG1 3.4Å; L255-I259 PolarHBondContact O-N 2.92Å
256L97.2Very high94.5Very high108 Ų108116.1 Ų116.157%0.56559%0.59SS**Hα-helixtrans-63.6-42.3173.8-73.7171.4000112.3V252 L253 L258 I259 S260V252-L256 HydrophobicContact CG1-CD1 4.2Å; V252-L256 WeakPolarHBondContact O-CG 3.41Å; V252-L256 PolarHBondContact O-N 3.19Å; L253-L256 PolarHBondContact O-N 2.85Å; L256-L258 VanDerWaalsContact C-N 3.34Å; L256-L258 PolarHBondContact O-N 3.1Å; L256-I259 PolarHBondContact O-N 2.94Å; L256-S260 WeakPolarHBondContact O-CB 3.11Å; L256-S260 PolarHBondContact O-N 3.15Å; L256-S260 PolarHBondContact O-OG 3.39Å
257V97Very high94.9Very high73 Ų73118.4 Ų118.444%0.44260%0.601SS.*Hα-helixtrans-62.6-42.1175.9171.20000110.9L253 L254 S260 R261L253-V257 WeakPolarHBondContact O-CG2 3.38Å; L253-V257 PolarHBondContact O-N 2.87Å; L254-V257 PolarHBondContact O-N 2.99Å; V257-S260 WeakPolarHBondContact CA-OG 3.1Å; V257-S260 PolarHBondContact O-N 3.47Å; V257-S260 PolarHBondContact O-OG 2.98Å; V257-R261 PolarHBondContact O-N 2.68Å
258L96.5Very high95.1Very high120 Ų120117.7 Ų117.763%0.62860%0.603SS**Hα-helixtrans-65.1-42.7176.9-72.7171000112.3L254 L255 L256 S260 R261L254-L258 WeakPolarHBondContact O-CG 3.44Å; L254-L258 PolarHBondContact O-N 3.15Å; L255-L258 PolarHBondContact O-N 3.34Å; L256-L258 VanDerWaalsContact C-N 3.34Å; L256-L258 PolarHBondContact O-N 3.1Å; L258-S260 VanDerWaalsContact C-N 3.33Å; L258-S260 PolarHBondContact O-N 2.87Å; L258-R261 PolarHBondContact O-N 3.46Å
259I96.7Very high95.2Very high110 Ų110113.5 Ų113.556%0.56460%0.598SS**Hα-helixtrans-64.5-38.5177.2-67.4164.2000111L255 L256 R261L255-I259 HydrophobicContact CD2-CD1 3.58Å; L255-I259 HydrophobicContact CD2-CG1 4.14Å; L255-I259 VanDerWaalsContact O-CG1 3.26Å; L255-I259 WeakPolarHBondContact O-CG1 3.4Å; L255-I259 PolarHBondContact O-N 2.92Å; L256-I259 PolarHBondContact O-N 2.94Å; I259-R261 PolarHBondContact O-N 3.11Å
260S96Very high95.4Very high95 Ų95114.2 Ų114.266%0.66460%0.603SS**THydrogen-bonded Turntrans-72.1-10.3-179.865.80000114.9L256 V257 L258L256-S260 WeakPolarHBondContact O-CB 3.11Å; L256-S260 PolarHBondContact O-N 3.15Å; L256-S260 PolarHBondContact O-OG 3.39Å; V257-S260 WeakPolarHBondContact CA-OG 3.1Å; V257-S260 PolarHBondContact O-N 3.47Å; V257-S260 PolarHBondContact O-OG 2.98Å; L258-S260 VanDerWaalsContact C-N 3.33Å; L258-S260 PolarHBondContact O-N 2.87Å
261R93.2Very high95.5Very high218 Ų218114.8 Ų114.882%0.82361%0.606SS**THydrogen-bonded Turntrans-103.7-12.4-174.9-134178.4167.3165.6-3.4114.1V257 L258 I259V257-R261 PolarHBondContact O-N 2.68Å; L258-R261 PolarHBondContact O-N 3.46Å; I259-R261 PolarHBondContact O-N 3.11Å
262N85.3Confident95.4Very high213 Ų213121.1 Ų121.1100%1.13963%0.633SS**  trans-92.80169.9-99.26.7000110.5

Retrieved 262 of 262 residues in 160.7 ms (Link to these results)

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