A0A3Q0KUW2_SCHMA Loading...

Uncharacterized protein

AlphaFold DB , UniProt , Accession A0A3Q0KUW2, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 115 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
1M56.6Low66.5Low229 Ų229133.1 Ų133.1100%1.12867%0.67SS**  082.40-72.9-79.5-14500105.1E3M1-E3 PolarHBondContact O-N 3.16Å
2D58Low66Low168 Ų168138 Ų13890%0.89868%0.675SS**  trans-82.8106.2-179-62.5-43.8000107.7N4D2-N4 PolarHBondContact O-N 3.33Å; D2-N4 VanDerWaalsContact O-N 3.11Å
3E65.2Low65.6Low164 Ų164131.8 Ų131.877%0.76666%0.66SS**  trans-70.9103.6174.5-73.3-171.7169.800109.2M1 K5M1-E3 PolarHBondContact O-N 3.16Å; E3-K5 VanDerWaalsContact C-N 3.31Å; E3-K5 PolarHBondContact O-N 2.93Å
4N70Confident65Low152 Ų152132.9 Ų132.981%0.81366%0.662SS**  trans-6389.8168.4-174.16000109.8D2 K6D2-N4 PolarHBondContact O-N 3.33Å; D2-N4 VanDerWaalsContact O-N 3.11Å; N4-K6 PolarHBondContact O-N 3.25Å
5K68.6Low64.3Low177 Ų177133.2 Ų133.277%0.7767%0.666SS**  trans-77.393.6168-74.4177.7-178.8171.60108.4E3 S7E3-K5 VanDerWaalsContact C-N 3.31Å; E3-K5 PolarHBondContact O-N 2.93Å; K5-S7 PolarHBondContact O-N 3.4Å
6K69.7Low63.8Low102 Ų102129.7 Ų129.744%0.44366%0.658SS.*  trans-52.8126.5169-168.4166.1-166.6-105.90108.6N4 D10 E14N4-K6 PolarHBondContact O-N 3.25Å; K6-D10 HydrophobicContact CD-CB 4.27Å; K6-D10 HydrophobicContact CG-CB 3.58Å; K6-D10 PolarHBondContact NZ-O 2.89Å; K6-E14 IonicContact NZ-OE2 2.8Å; K6-E14 PolarHBondContact NZ-OE2 3.35Å
7S72.8Confident62.7Low52 Ų52130.6 Ų130.636%0.36467%0.665SS.*  trans-60.9148.4-176.8170.70000110.4K5 D9 D10 M11K5-S7 PolarHBondContact O-N 3.4Å; S7-D9 PolarHBondContact O-N 3.23Å; S7-D9 VanDerWaalsContact O-N 3.17Å; S7-D9 PolarHBondContact OG-N 3.28Å; S7-D10 WeakPolarHBondContact CB-OD2 3.43Å; S7-D10 PolarHBondContact N-OD2 3.23Å; S7-D10 VanDerWaalsContact N-OD2 3.16Å; S7-D10 WeakPolarHBondContact O-CB 3.36Å; S7-D10 PolarHBondContact O-N 3.36Å; S7-M11 PolarHBondContact O-N 3.02Å
8L67.1Low61.9Low128 Ų128134 Ų13467%0.6768%0.681SS**Hα-helixtrans-56.4-28.5173.1-104.5148.3000112.4M11 R12L8-M11 HydrophobicContact CD2-CE 4.27Å; L8-M11 HydrophobicContact CG-CE 4.03Å; L8-M11 PolarHBondContact O-N 3.2Å; L8-R12 PolarHBondContact O-N 3.24Å
9D72.4Confident61Low114 Ų114131.8 Ų131.861%0.6168%0.679SS**Hα-helixtrans-70.9-33.6176.2-61.8-37.7000111.6S7 M11 R12 A13S7-D9 PolarHBondContact O-N 3.23Å; S7-D9 VanDerWaalsContact O-N 3.17Å; S7-D9 PolarHBondContact OG-N 3.28Å; D9-M11 VanDerWaalsContact C-N 3.29Å; D9-M11 PolarHBondContact O-N 3.22Å; D9-R12 PolarHBondContact O-N 3.34Å; D9-A13 PolarHBondContact O-N 3.11Å
10D66.2Low59.8Low80 Ų80133.9 Ų133.943%0.42869%0.691SS.*Hα-helixtrans-72.7-19.6175.8-57.7-31.2000112.7K6 S7K6-D10 HydrophobicContact CD-CB 4.27Å; K6-D10 HydrophobicContact CG-CB 3.58Å; K6-D10 PolarHBondContact NZ-O 2.89Å; S7-D10 WeakPolarHBondContact CB-OD2 3.43Å; S7-D10 PolarHBondContact N-OD2 3.23Å; S7-D10 VanDerWaalsContact N-OD2 3.16Å; S7-D10 WeakPolarHBondContact O-CB 3.36Å; S7-D10 PolarHBondContact O-N 3.36Å
11M64.4Low58.7Low98 Ų98130.8 Ų130.848%0.48369%0.692SS.*Hα-helixtrans-82.6-25.3172.5-74.7-171.7-85.100112.4S7 L8 D9 N15S7-M11 PolarHBondContact O-N 3.02Å; L8-M11 HydrophobicContact CD2-CE 4.27Å; L8-M11 HydrophobicContact CG-CE 4.03Å; L8-M11 PolarHBondContact O-N 3.2Å; D9-M11 VanDerWaalsContact C-N 3.29Å; D9-M11 PolarHBondContact O-N 3.22Å; M11-N15 PolarHBondContact O-ND2 3.34Å; M11-N15 VanDerWaalsContact O-ND2 3.16Å
12R61.4Low57.7Low192 Ų192125.3 Ų125.373%0.72568%0.677SS**Hα-helixtrans-77.6-34.8175.1-92.2-178.3160.1134.8-3112.5L8 D9 E14 N15L8-R12 PolarHBondContact O-N 3.24Å; D9-R12 PolarHBondContact O-N 3.34Å; R12-E14 VanDerWaalsContact C-N 3.27Å; R12-E14 PolarHBondContact O-N 3.22Å; R12-N15 PolarHBondContact O-N 3.17Å
13A59.8Low56.9Low58 Ų58121 Ų12148%0.47966%0.664SS.*Hα-helixtrans-63.9-29.7178.200000113.3D9 N15 S16D9-A13 PolarHBondContact O-N 3.11Å; A13-N15 PolarHBondContact O-N 2.97Å; A13-S16 PolarHBondContact O-OG 3.37Å
14E57.4Low55.7Low147 Ų147120.2 Ų120.269%0.68767%0.665SS**THydrogen-bonded Turntrans-74-12.5-179.3-134.9172.5165.900113.4K6 R12K6-E14 IonicContact NZ-OE2 2.8Å; K6-E14 PolarHBondContact NZ-OE2 3.35Å; R12-E14 VanDerWaalsContact C-N 3.27Å; R12-E14 PolarHBondContact O-N 3.22Å
15N55.4Low54.4Low137 Ų137118.6 Ų118.673%0.73366%0.656SS**THydrogen-bonded Turntrans-1080.6-178.6-69.3-69.3000113.8M11 R12 A13M11-N15 PolarHBondContact O-ND2 3.34Å; M11-N15 VanDerWaalsContact O-ND2 3.16Å; R12-N15 PolarHBondContact O-N 3.17Å; A13-N15 PolarHBondContact O-N 2.97Å
16S55.9Low53.4Low77 Ų77116.9 Ų116.954%0.53866%0.661SS.*SBendtrans-94.9-4.8-176.644.30000115.9A13 M18A13-S16 PolarHBondContact O-OG 3.37Å; S16-M18 PolarHBondContact O-N 3.27Å
17D45Very low52.9Low145 Ų145115.5 Ų115.578%0.77566%0.658SS**  trans-94.419.2-175.9-74.7-14.7000115.3S19D17-S19 VanDerWaalsContact C-N 3.27Å; D17-S19 PolarHBondContact O-N 3.37Å
18M48Very low53Low192 Ų192114.4 Ų114.495%0.94666%0.655SS**  trans-90.660.1167-73.1-79-162.900110.4S16S16-M18 PolarHBondContact O-N 3.27Å
19S44.4Very low54Low92 Ų92110.9 Ų110.964%0.64364%0.641SS**SBendtrans-133.8117.5166.673.10000111.3D17D17-S19 VanDerWaalsContact C-N 3.27Å; D17-S19 PolarHBondContact O-N 3.37Å
20N37.8Very low55Low174 Ų174108.3 Ų108.393%0.9363%0.626SS**  trans57.469.7163.4-64.2-14.8000118.1
21G37.2Very low56.3Low69 Ų69104.6 Ų104.671%0.71161%0.606SS**  trans-126.7102.1163.500000111.9A23G21-A23 PolarHBondContact O-N 3.16Å
22S35.3Very low57.7Low114 Ų114102.2 Ų102.280%0.79760%0.599SS**  trans10.591.6153-167.30000117.1
23A41.5Very low59.2Low76 Ų7698.7 Ų98.763%0.62859%0.591SS**  trans-119.976.2157.100000108.2G21 N25G21-A23 PolarHBondContact O-N 3.16Å; A23-N25 PolarHBondContact O-N 3.47Å
24N38.6Very low60.9Low148 Ų148101.9 Ų101.979%0.79159%0.591SS**  trans-64.662.9151.9-65.9-39.6000108.2T26N24-T26 PolarHBondContact O-N 2.68Å
25N42.7Very low62.8Low118 Ų11899.7 Ų99.763%0.63158%0.577SS**  trans-68.6121.6163.2-89.5-41.4000104.9A23 L27A23-N25 PolarHBondContact O-N 3.47Å; N25-L27 HydrophobicContact CB-CD1 3.55Å; N25-L27 PolarHBondContact O-N 2.78Å
26T48.9Very low64.7Low142 Ų142104.7 Ų104.787%0.87159%0.586SS**  trans-63.844.7-179.355.50000113.4N24 G28N24-T26 PolarHBondContact O-N 2.68Å; T26-G28 PolarHBondContact O-N 3.35Å
27L59.5Low66.6Low72 Ų72103.6 Ų103.638%0.37757%0.574SS.*  trans-65118164.4-82.180.1000105.4N25 Y43N25-L27 HydrophobicContact CB-CD1 3.55Å; N25-L27 PolarHBondContact O-N 2.78Å; L27-Y43 WeakPolarHBondContact CD2-OH 3.46Å
28G74.3Confident69Low30 Ų3099 Ų9931%0.30955%0.549SS..  trans-61.9178.2177.600000112.1T26 Q30 D49T26-G28 PolarHBondContact O-N 3.35Å; G28-Q30 PolarHBondContact O-N 3.28Å; G28-D49 WeakPolarHBondContact CA-OD2 3.3Å; G28-D49 PolarHBondContact N-OD2 2.97Å
29S87.4Confident71.2Confident53 Ų53100.1 Ų100.137%0.37155%0.548SS..  trans-38.5126.5-174.9-65.50000114.3E33 Y34 P48 V77S29-E33 WeakPolarHBondContact CA-OE2 3.43Å; S29-Y34 PolarHBondContact OG-OH 3.4Å; S29-P48 WeakPolarHBondContact O-CD 3.05Å; S29-V77 WeakPolarHBondContact O-CG1 3.47Å
30Q92.9Very high73.5Confident61 Ų61105.3 Ų105.329%0.28555%0.554SS.*  trans-84.4151.5175.4-60.6-171.3-48.400110.7G28 S32 E33 Y34 N46 N47G28-Q30 PolarHBondContact O-N 3.28Å; Q30-S32 VanDerWaalsContact C-N 3.27Å; Q30-S32 PolarHBondContact O-N 2.86Å; Q30-E33 HydrophobicContact CB-CG 4.1Å; Q30-E33 PolarHBondContact N-OE2 3.22Å; Q30-E33 WeakPolarHBondContact O-CB 3.45Å; Q30-E33 PolarHBondContact O-N 3.22Å; Q30-Y34 WeakPolarHBondContact O-CD2 3.11Å; Q30-N46 CarbonylContact C-O 3.35Å; Q30-N46 VanDerWaalsContact CA-O 3.26Å; Q30-N46 WeakPolarHBondContact CA-O 3.36Å; Q30-N46 WeakPolarHBondContact CB-O 3.26Å; Q30-N47 PolarHBondContact NE2-OD1 3.36Å
31T94Very high76.3Confident1 Ų197.9 Ų97.91%0.00651%0.514CS..Hα-helixtrans-68.7-31.4178.263.10000112.1E33 Y34 Y35 F45 N46 P48 V77 M80T31-E33 PolarHBondContact O-N 3.16Å; T31-Y34 PolarHBondContact O-N 3.23Å; T31-Y34 VanDerWaalsContact O-N 3.16Å; T31-Y35 PolarHBondContact O-N 2.96Å; T31-F45 WeakPolarHBondContact CG2-O 3.49Å; T31-F45 PolarHBondContact OG1-O 3.11Å; T31-N46 PolarHBondContact N-O 3.32Å; T31-N46 PolarHBondContact N-OD1 3.46Å; T31-N46 WeakPolarHBondContact OG1-CA 3.41Å; T31-N46 PolarHBondContact OG1-OD1 3Å; T31-P48 HydrophobicContact CG2-CG 3.97Å; T31-V77 HydrophobicContact CG2-CB 4.27Å; T31-V77 HydrophobicContact CG2-CG1 4.31Å; T31-M80 HydrophobicContact CG2-CB 3.37Å; T31-M80 HydrophobicContact CG2-CG 3.67Å
32S94.2Very high79Confident49 Ų4996.5 Ų96.534%0.34349%0.493SS..Hα-helixtrans-61.3-20.8173.9530000114.5Q30 Y35 N46Q30-S32 VanDerWaalsContact C-N 3.27Å; Q30-S32 PolarHBondContact O-N 2.86Å; S32-Y35 WeakPolarHBondContact CA-O 3.39Å; S32-N46 WeakPolarHBondContact CB-OD1 3.33Å; S32-N46 PolarHBondContact N-OD1 2.88Å; S32-N46 PolarHBondContact OG-ND2 3.01Å; S32-N46 PolarHBondContact OG-OD1 3.08Å; S32-N46 VanDerWaalsContact OG-OD1 3.08Å
33E94Very high81.8Confident118 Ų11897.7 Ų97.755%0.55148%0.48SS*.Hα-helixtrans-74.4-27.3176.9-67.4168.7170.500112.2S29 Q30 T31S29-E33 WeakPolarHBondContact CA-OE2 3.43Å; Q30-E33 HydrophobicContact CB-CG 4.1Å; Q30-E33 PolarHBondContact N-OE2 3.22Å; Q30-E33 WeakPolarHBondContact O-CB 3.45Å; Q30-E33 PolarHBondContact O-N 3.22Å; T31-E33 PolarHBondContact O-N 3.16Å
34Y95Very high84.3Confident125 Ų125100.2 Ų100.249%0.4947%0.474SS..Hα-helixtrans-111-26.6-174.8-61.7-93000112.9S29 Q30 T31 V77S29-Y34 PolarHBondContact OG-OH 3.4Å; Q30-Y34 WeakPolarHBondContact O-CD2 3.11Å; T31-Y34 PolarHBondContact O-N 3.23Å; T31-Y34 VanDerWaalsContact O-N 3.16Å; Y34-V77 HydrophobicContact CD2-CB 4.16Å; Y34-V77 HydrophobicContact CD2-CG1 4.17Å; Y34-V77 HydrophobicContact CD2-CG2 3.93Å; Y34-V77 HydrophobicContact CE2-CG1 4.37Å; Y34-V77 HydrophobicContact CE2-CG2 4.25Å; Y34-V77 HydrophobicContact CG-CG2 4.23Å
35Y96.1Very high86.9Confident100 Ų10094 Ų9439%0.39244%0.44SS..SBendtrans-134.6152.6-174.6-59.8-77.2000111.9T31 S32 I37 V77 H78 V82T31-Y35 PolarHBondContact O-N 2.96Å; S32-Y35 WeakPolarHBondContact CA-O 3.39Å; Y35-I37 PolarHBondContact O-N 3.37Å; Y35-V77 WeakPolarHBondContact CE2-O 3.14Å; Y35-H78 AromaticContact CE2-ND1 3.55Å; Y35-H78 AromaticContact CZ-ND1 3.59Å; Y35-H78 PolarHBondContact OH-ND1 3.3Å; Y35-V82 HydrophobicContact CG-CG1 4.28Å
36R96.3Very high89.4Confident243 Ų24389.4 Ų89.492%0.91742%0.415SS*.PPolyproline II helixtrans-74.7117.1169.3-65.4-178.7-179.6175.20.5109.1
37I95.3Very high91.6Very high54 Ų5482.9 Ų82.928%0.27738%0.375SS..PPolyproline II helixtrans-102.6153.9179.362.9161.4000112.1Y35 L41 N46 V82Y35-I37 PolarHBondContact O-N 3.37Å; I37-L41 HydrophobicContact CB-CD2 3.91Å; I37-L41 HydrophobicContact CD1-CD2 4.2Å; I37-L41 HydrophobicContact CG2-CD2 3.94Å; I37-N46 HydrophobicContact CD1-CB 4.34Å; I37-V82 HydrophobicContact CG2-CG1 4.45Å
38D95.5Very high93.2Very high47 Ų4779.7 Ų79.725%0.25136%0.359SS..PPolyproline II helixtrans-70.3141.7169.7-167.3-73.9000111R40 L41 V82 V83D38-R40 PolarHBondContact O-N 2.86Å; D38-R40 WeakPolarHBondContact OD1-CA 3.41Å; D38-R40 VanDerWaalsContact OD1-CB 3.23Å; D38-R40 WeakPolarHBondContact OD1-CB 3.28Å; D38-R40 WeakPolarHBondContact OD1-CG 3.3Å; D38-R40 PolarHBondContact OD1-N 2.96Å; D38-L41 WeakPolarHBondContact O-CB 3.15Å; D38-L41 PolarHBondContact O-N 3.08Å; D38-V82 PolarHBondContact N-O 3.38Å; D38-V83 HydrophobicContact CB-CG1 4.32Å; D38-V83 HydrophobicContact CB-CG2 4.17Å
39K93.6Very high94Very high216 Ų21681.9 Ų81.994%0.93936%0.363SS*.THydrogen-bonded Turntrans-62-23.7178.6-63.7-177.9-179.8-178.90113.4L41K39-L41 VanDerWaalsContact C-N 3.34Å
40R94Very high94.2Very high201 Ų20184.5 Ų84.576%0.75837%0.368SS*.THydrogen-bonded Turntrans-91.41.5179.9-51.1174.2-163.7169.36.1112.1D38 P42D38-R40 PolarHBondContact O-N 2.86Å; D38-R40 WeakPolarHBondContact OD1-CA 3.41Å; D38-R40 VanDerWaalsContact OD1-CB 3.23Å; D38-R40 WeakPolarHBondContact OD1-CB 3.28Å; D38-R40 WeakPolarHBondContact OD1-CG 3.3Å; D38-R40 PolarHBondContact OD1-N 2.96Å; R40-P42 WeakPolarHBondContact O-CD 3.41Å
41L95.2Very high94.1Very high19 Ų1983.9 Ų83.910%0.09937%0.365CS..  trans-60.6126.1-179.6-173.370.8000110I37 D38 K39 Y43 F45 N81I37-L41 HydrophobicContact CB-CD2 3.91Å; I37-L41 HydrophobicContact CD1-CD2 4.2Å; I37-L41 HydrophobicContact CG2-CD2 3.94Å; D38-L41 WeakPolarHBondContact O-CB 3.15Å; D38-L41 PolarHBondContact O-N 3.08Å; K39-L41 VanDerWaalsContact C-N 3.34Å; L41-Y43 PolarHBondContact O-N 3.12Å; L41-F45 HydrophobicContact CD1-CB 3.85Å; L41-F45 HydrophobicContact CD1-CD2 3.94Å; L41-F45 HydrophobicContact CD1-CG 4.34Å; L41-F45 HydrophobicContact CD2-CB 4Å; L41-F45 HydrophobicContact CG-CB 3.86Å; L41-N81 WeakPolarHBondContact CD1-O 3.37Å; L41-N81 WeakPolarHBondContact CD2-O 3.49Å
42P94.7Very high93.8Very high40 Ų4086.9 Ų86.926%0.2640%0.395SS..  trans-52.8136.4174.6-29.733000112.9R40 R44 F45 Y84R40-P42 WeakPolarHBondContact O-CD 3.41Å; P42-R44 HydrophobicContact CB-CG 4.48Å; P42-R44 PolarHBondContact O-N 3.22Å; P42-F45 HydrophobicContact CB-CD2 3.83Å; P42-F45 HydrophobicContact CB-CE2 4.2Å; P42-F45 HydrophobicContact CG-CD2 3.8Å; P42-F45 HydrophobicContact CG-CE2 3.92Å; P42-F45 PolarHBondContact O-N 2.96Å; P42-Y84 HydrophobicContact CG-CD1 3.57Å; P42-Y84 HydrophobicContact CG-CE1 4.16Å; P42-Y84 HydrophobicContact CG-CG 4.4Å
43Y93.5Very high93.5Very high138 Ų13888 Ų8854%0.54142%0.415SS..Hα-helixtrans-47-41.3-177.4171-102000113.9L27 L41 F45 N46 N47 K50L27-Y43 WeakPolarHBondContact CD2-OH 3.46Å; L41-Y43 PolarHBondContact O-N 3.12Å; Y43-F45 VanDerWaalsContact C-N 3.29Å; Y43-F45 PolarHBondContact O-N 2.84Å; Y43-N46 PolarHBondContact O-N 3.3Å; Y43-N46 VanDerWaalsContact O-N 3.11Å; Y43-N47 WeakPolarHBondContact CD2-ND2 3.37Å; Y43-N47 WeakPolarHBondContact CE2-ND2 3.4Å; Y43-N47 PolarHBondContact O-N 2.86Å; Y43-N47 PolarHBondContact O-ND2 3.13Å; Y43-K50 HydrophobicContact CE1-CD 4.26Å; Y43-K50 HydrophobicContact CE1-CG 4.18Å; Y43-K50 VanDerWaalsContact OH-CE 3.28Å; Y43-K50 WeakPolarHBondContact OH-CE 3.44Å
44R93.7Very high93.2Very high130 Ų13085.9 Ų85.949%0.49140%0.402SS..Hα-helixtrans-61.1-34.7179.171.2-178.9-172.3-179.41.6113.3P42 N46 N47 K50 F51P42-R44 HydrophobicContact CB-CG 4.48Å; P42-R44 PolarHBondContact O-N 3.22Å; R44-N46 VanDerWaalsContact C-N 3.3Å; R44-N47 CarbonylContact O-C 3.58Å; R44-N47 PolarHBondContact O-N 3.28Å; R44-K50 HydrophobicContact CB-CB 4.43Å; R44-F51 HydrophobicContact CB-CE2 4.29Å; R44-F51 HydrophobicContact CG-CE2 4.3Å; R44-F51 HydrophobicContact CG-CZ 4.11Å; R44-F51 VanDerWaalsContact O-CE2 3.3Å; R44-F51 WeakPolarHBondContact O-CE2 3.36Å
45F94.8Very high92.4Very high16 Ų1686.7 Ų86.77%0.0742%0.415CS..Hα-helixtrans-75.1-22178.7-63.9-46.1000112.2T31 L41 P42 Y43 N47 F51 M80 Y84T31-F45 WeakPolarHBondContact CG2-O 3.49Å; T31-F45 PolarHBondContact OG1-O 3.11Å; L41-F45 HydrophobicContact CD1-CB 3.85Å; L41-F45 HydrophobicContact CD1-CD2 3.94Å; L41-F45 HydrophobicContact CD1-CG 4.34Å; L41-F45 HydrophobicContact CD2-CB 4Å; L41-F45 HydrophobicContact CG-CB 3.86Å; P42-F45 HydrophobicContact CB-CD2 3.83Å; P42-F45 HydrophobicContact CB-CE2 4.2Å; P42-F45 HydrophobicContact CG-CD2 3.8Å; P42-F45 HydrophobicContact CG-CE2 3.92Å; P42-F45 PolarHBondContact O-N 2.96Å; Y43-F45 VanDerWaalsContact C-N 3.29Å; Y43-F45 PolarHBondContact O-N 2.84Å; F45-N47 VanDerWaalsContact C-N 3.32Å; F45-F51 HydrophobicContact CD1-CE2 4.09Å; F45-F51 AromaticContact CD1-CZ 3.6Å; F45-F51 HydrophobicContact CD1-CZ 3.6Å; F45-F51 HydrophobicContact CE1-CE1 4.46Å; F45-F51 AromaticContact CE1-CZ 3.66Å; F45-F51 HydrophobicContact CE1-CZ 3.66Å; F45-M80 HydrophobicContact CD1-SD 4.08Å; F45-Y84 HydrophobicContact CD2-CD1 4.47Å; F45-Y84 HydrophobicContact CD2-CG 4.21Å; F45-Y84 AromaticContact CE2-CD1 3.73Å; F45-Y84 HydrophobicContact CE2-CD1 3.73Å; F45-Y84 AromaticContact CE2-CD2 3.77Å; F45-Y84 HydrophobicContact CE2-CD2 3.77Å; F45-Y84 HydrophobicContact CE2-CE1 4.05Å; F45-Y84 HydrophobicContact CE2-CE2 4.17Å; F45-Y84 AromaticContact CE2-CG 3.54Å; F45-Y84 HydrophobicContact CE2-CG 3.54Å; F45-Y84 HydrophobicContact CZ-CD2 4.25Å; F45-Y84 HydrophobicContact CZ-CE2 4.34Å; F45-Y84 HydrophobicContact CZ-CG 4.44Å
46N95.3Very high91.4Very high23 Ų2388.6 Ų88.612%0.12342%0.422CS..Hα-helixtrans-77.2-20170.1-165.136.1000113.2Q30 T31 S32 I37 Y43 R44 P48Q30-N46 CarbonylContact C-O 3.35Å; Q30-N46 VanDerWaalsContact CA-O 3.26Å; Q30-N46 WeakPolarHBondContact CA-O 3.36Å; Q30-N46 WeakPolarHBondContact CB-O 3.26Å; T31-N46 PolarHBondContact N-O 3.32Å; T31-N46 PolarHBondContact N-OD1 3.46Å; T31-N46 WeakPolarHBondContact OG1-CA 3.41Å; T31-N46 PolarHBondContact OG1-OD1 3Å; S32-N46 WeakPolarHBondContact CB-OD1 3.33Å; S32-N46 PolarHBondContact N-OD1 2.88Å; S32-N46 PolarHBondContact OG-ND2 3.01Å; S32-N46 PolarHBondContact OG-OD1 3.08Å; S32-N46 VanDerWaalsContact OG-OD1 3.08Å; I37-N46 HydrophobicContact CD1-CB 4.34Å; Y43-N46 PolarHBondContact O-N 3.3Å; Y43-N46 VanDerWaalsContact O-N 3.11Å; R44-N46 VanDerWaalsContact C-N 3.3Å; N46-P48 WeakPolarHBondContact O-CD 3.47Å
47N94.4Very high90.6Very high4 Ų482.8 Ų82.82%0.02142%0.415CS..  trans-125.685.7-172.6-61-94.4000109.8Q30 Y43 R44 F45 D49 K50Q30-N47 PolarHBondContact NE2-OD1 3.36Å; Y43-N47 WeakPolarHBondContact CD2-ND2 3.37Å; Y43-N47 WeakPolarHBondContact CE2-ND2 3.4Å; Y43-N47 PolarHBondContact O-N 2.86Å; Y43-N47 PolarHBondContact O-ND2 3.13Å; R44-N47 CarbonylContact O-C 3.58Å; R44-N47 PolarHBondContact O-N 3.28Å; F45-N47 VanDerWaalsContact C-N 3.32Å; N47-D49 PolarHBondContact O-N 3.09Å; N47-D49 VanDerWaalsContact O-N 3.12Å; N47-K50 HydrophobicContact CB-CG 3.7Å; N47-K50 VanDerWaalsContact O-CB 3.3Å; N47-K50 WeakPolarHBondContact O-CB 3.48Å; N47-K50 WeakPolarHBondContact O-CG 3.46Å; N47-K50 PolarHBondContact O-N 3.39Å
48P93.2Very high89.9Confident6 Ų690.3 Ų90.34%0.03945%0.446CS..G310 helixtrans-55.1-33.2-174-24.231.5000115.2S29 T31 N46 K50 F51 V77 M80S29-P48 WeakPolarHBondContact O-CD 3.05Å; T31-P48 HydrophobicContact CG2-CG 3.97Å; N46-P48 WeakPolarHBondContact O-CD 3.47Å; P48-K50 PolarHBondContact O-N 2.9Å; P48-K50 VanDerWaalsContact O-N 3.08Å; P48-F51 WeakPolarHBondContact O-CB 3.45Å; P48-F51 WeakPolarHBondContact O-CD2 3.21Å; P48-F51 PolarHBondContact O-N 3.35Å; P48-V77 HydrophobicContact CG-CG1 3.82Å; P48-M80 HydrophobicContact CB-CE 3.82Å; P48-M80 HydrophobicContact CB-CG 4.29Å; P48-M80 HydrophobicContact CG-CE 4.36Å; P48-M80 HydrophobicContact CG-CG 3.88Å
49D90.9Very high89.3Confident75 Ų7592.3 Ų92.340%0.40146%0.456SS..G310 helixtrans-66.8-10.3178.7-66.1-39.3000113.9G28 N47 F51 K74G28-D49 WeakPolarHBondContact CA-OD2 3.3Å; G28-D49 PolarHBondContact N-OD2 2.97Å; N47-D49 PolarHBondContact O-N 3.09Å; N47-D49 VanDerWaalsContact O-N 3.12Å; D49-F51 PolarHBondContact O-N 2.92Å; D49-K74 IonicContact OD1-NZ 3.22Å; D49-K74 PolarHBondContact OD1-NZ 2.61Å
50K90.9Very high89.1Confident109 Ų10986 Ų8647%0.47443%0.433SS..G310 helixtrans-72.3-11.7171.5-61.2-64.5178.3-179.40112.8Y43 R44 N47 P48 G52Y43-K50 HydrophobicContact CE1-CD 4.26Å; Y43-K50 HydrophobicContact CE1-CG 4.18Å; Y43-K50 VanDerWaalsContact OH-CE 3.28Å; Y43-K50 WeakPolarHBondContact OH-CE 3.44Å; R44-K50 HydrophobicContact CB-CB 4.43Å; N47-K50 HydrophobicContact CB-CG 3.7Å; N47-K50 VanDerWaalsContact O-CB 3.3Å; N47-K50 WeakPolarHBondContact O-CB 3.48Å; N47-K50 WeakPolarHBondContact O-CG 3.46Å; N47-K50 PolarHBondContact O-N 3.39Å; P48-K50 PolarHBondContact O-N 2.9Å; P48-K50 VanDerWaalsContact O-N 3.08Å; K50-G52 PolarHBondContact O-N 2.83Å
51F90.6Very high88.7Confident48 Ų4881.8 Ų81.821%0.21143%0.431CS..  trans-86.3101.6174.3-72.6-95000110.6R44 F45 P48 D49 Y54 P75 M80R44-F51 HydrophobicContact CB-CE2 4.29Å; R44-F51 HydrophobicContact CG-CE2 4.3Å; R44-F51 HydrophobicContact CG-CZ 4.11Å; R44-F51 VanDerWaalsContact O-CE2 3.3Å; R44-F51 WeakPolarHBondContact O-CE2 3.36Å; F45-F51 HydrophobicContact CD1-CE2 4.09Å; F45-F51 AromaticContact CD1-CZ 3.6Å; F45-F51 HydrophobicContact CD1-CZ 3.6Å; F45-F51 HydrophobicContact CE1-CE1 4.46Å; F45-F51 AromaticContact CE1-CZ 3.66Å; F45-F51 HydrophobicContact CE1-CZ 3.66Å; P48-F51 WeakPolarHBondContact O-CB 3.45Å; P48-F51 WeakPolarHBondContact O-CD2 3.21Å; P48-F51 PolarHBondContact O-N 3.35Å; D49-F51 PolarHBondContact O-N 2.92Å; F51-Y54 HydrophobicContact CB-CE2 4.07Å; F51-P75 HydrophobicContact CB-CG 4.09Å; F51-P75 HydrophobicContact CD1-CG 4.48Å; F51-P75 HydrophobicContact CG-CG 4.23Å; F51-M80 HydrophobicContact CD2-CE 3.15Å; F51-M80 HydrophobicContact CD2-SD 4.38Å; F51-M80 HydrophobicContact CE2-CE 3.11Å; F51-M80 HydrophobicContact CE2-SD 3.76Å; F51-M80 HydrophobicContact CG-CE 3.98Å; F51-M80 HydrophobicContact CZ-CE 3.94Å; F51-M80 HydrophobicContact CZ-SD 4.24Å
52G89Confident88.5Confident63 Ų6387.4 Ų87.465%0.64946%0.461SS*.  trans-89.4170173.500000113.7K50K50-G52 PolarHBondContact O-N 2.83Å
53G87.7Confident88.2Confident73 Ų7393.1 Ų93.175%0.75348%0.478SS*.  trans93.52.1171.200000116.1
54Y88.5Confident88Confident73 Ų7391.6 Ų91.629%0.28647%0.472SS..  trans-86.3-14.6174.6-66.1-88.9000112.9F51 R56 L73 K74 P75F51-Y54 HydrophobicContact CB-CE2 4.07Å; Y54-R56 PolarHBondContact O-N 3.37Å; Y54-L73 WeakPolarHBondContact CD1-O 3.5Å; Y54-K74 HydrophobicContact CD2-CB 4.34Å; Y54-K74 HydrophobicContact CG-CB 4.12Å; Y54-P75 HydrophobicContact CD2-CG 4.47Å; Y54-P75 HydrophobicContact CE1-CG 4.38Å; Y54-P75 HydrophobicContact CE2-CG 3.78Å; Y54-P75 VanDerWaalsContact CZ-CD 3.48Å
55D76.9Confident87.9Confident142 Ų14289.1 Ų89.176%0.75947%0.471SS*.  trans-75.391.1174.7-54.6-53.4000109.4
56R75.7Confident87.7Confident141 Ų14194.2 Ų94.253%0.53250%0.503SS..  trans-81.8147.7173.7-64.4-167.7-177.1-146.14.1110.4Y54 K58 Y70Y54-R56 PolarHBondContact O-N 3.37Å; R56-K58 PolarHBondContact O-N 3.01Å; R56-Y70 PolarHBondContact NH2-O 3.3Å
57P78.8Confident87.5Confident120 Ų12099.4 Ų99.478%0.77953%0.531SS*.  trans-50.3137.7167.6-24.132.9000110.1L59P57-L59 VanDerWaalsContact C-N 3.33Å; P57-L59 PolarHBondContact O-N 2.8Å
58K81.1Confident87.2Confident212 Ų212100.2 Ų100.292%0.92254%0.537SS*.  trans-62.795177.6-174.3179.2179.9-179.50109R56R56-K58 PolarHBondContact O-N 3.01Å
59L83.1Confident87Confident90 Ų90104.6 Ų104.647%0.47156%0.557SS.*  trans-70.3142.7174.7-17457.6000109.2P57 Y63 R64P57-L59 VanDerWaalsContact C-N 3.33Å; P57-L59 PolarHBondContact O-N 2.8Å; L59-Y63 WeakPolarHBondContact CD2-O 3.41Å; L59-R64 HydrophobicContact CD2-CB 4.47Å
60N88Confident86.9Confident84 Ų84110.4 Ų110.445%0.44958%0.575SS.*  trans-57.3129.7172-173-47.4000108.8L62 Y63 R64N60-L62 PolarHBondContact O-N 3.44Å; N60-L62 VanDerWaalsContact OD1-CB 3.23Å; N60-L62 WeakPolarHBondContact OD1-CB 3.15Å; N60-L62 PolarHBondContact OD1-N 3.44Å; N60-Y63 HydrophobicContact CB-CD2 3.73Å; N60-Y63 HydrophobicContact CB-CE2 4.4Å; N60-Y63 PolarHBondContact O-N 3.04Å; N60-R64 PolarHBondContact O-N 3.36Å
61P86.1Confident86.8Confident112 Ų112106.5 Ų106.573%0.72757%0.565SS**G310 helixtrans-50.9-31.4177.7-28.335.4000113.9Y63P61-Y63 VanDerWaalsContact C-N 3.35Å; P61-Y63 PolarHBondContact O-N 3.04Å
62L91Very high86.7Confident137 Ų137109.9 Ų109.972%0.71758%0.577SS**G310 helixtrans-70.2-26.1178.6-168.565.2000113.8N60N60-L62 PolarHBondContact O-N 3.44Å; N60-L62 VanDerWaalsContact OD1-CB 3.23Å; N60-L62 WeakPolarHBondContact OD1-CB 3.15Å; N60-L62 PolarHBondContact OD1-N 3.44Å
63Y89.6Confident86.8Confident160 Ų160112.5 Ų112.563%0.62758%0.575SS**G310 helixtrans-104.814.2-179.4-58-54.8000112.9L59 N60 P61 T65L59-Y63 WeakPolarHBondContact CD2-O 3.41Å; N60-Y63 HydrophobicContact CB-CD2 3.73Å; N60-Y63 HydrophobicContact CB-CE2 4.4Å; N60-Y63 PolarHBondContact O-N 3.04Å; P61-Y63 VanDerWaalsContact C-N 3.35Å; P61-Y63 PolarHBondContact O-N 3.04Å; Y63-T65 PolarHBondContact O-N 3.41Å
64R89.1Confident87Confident106 Ų106114.5 Ų114.540%0.456%0.563SS.*  trans-76.4124179.9-172.1178.9-178.5160.73.2110.9L59 N60 E69 R72L59-R64 HydrophobicContact CD2-CB 4.47Å; N60-R64 PolarHBondContact O-N 3.36Å; R64-E69 IonicContact CZ-OE1 3.83Å; R64-E69 IonicContact CZ-OE2 3.44Å; R64-E69 IonicContact NE-OE1 2.89Å; R64-E69 PolarHBondContact NE-OE1 2.87Å; R64-E69 IonicContact NH1-OE1 2.86Å; R64-E69 IonicContact NH2-OE1 3.01Å; R64-E69 PolarHBondContact NH2-OE1 2.87Å; R64-E69 IonicContact NH2-OE2 2.61Å; R64-E69 PolarHBondContact NH2-OE2 3.01Å; R64-R72 VanDerWaalsContact NH2-NE 3.11Å
65T90.3Very high87.2Confident78 Ų78111.9 Ų111.948%0.47956%0.555SS.*  trans-88.4157.8172.362.90000110.9Y63 N67 S68Y63-T65 PolarHBondContact O-N 3.41Å; T65-N67 PolarHBondContact O-N 3.05Å; T65-S68 PolarHBondContact N-OG 2.85Å; T65-S68 WeakPolarHBondContact O-CB 3.37Å; T65-S68 PolarHBondContact O-N 2.75Å; T65-S68 PolarHBondContact O-OG 3.42Å; T65-S68 PolarHBondContact OG1-N 3.18Å; T65-S68 PolarHBondContact OG1-OG 3.49Å
66T90.9Very high87.9Confident122 Ų122108.6 Ų108.675%0.74854%0.537SS*.G310 helixtrans-57.9-36.117349.70000112.1S68 E69T66-S68 PolarHBondContact O-N 2.98Å; T66-S68 VanDerWaalsContact O-N 3.15Å; T66-E69 WeakPolarHBondContact O-CB 3.23Å; T66-E69 PolarHBondContact O-N 2.93Å; T66-E69 VanDerWaalsContact O-N 3.11Å
67N91Very high88.8Confident132 Ų132102.5 Ų102.571%0.70652%0.516SS*.G310 helixtrans-62.8-18.9174.5-66.5-9.5000113.3T65 E69 Y70T65-N67 PolarHBondContact O-N 3.05Å; N67-E69 PolarHBondContact O-N 3.04Å; N67-Y70 PolarHBondContact O-N 3.31Å
68S88.4Confident89.6Confident21 Ų21102.2 Ų102.215%0.14750%0.504CS..G310 helixtrans-74.3-11176.6-55.10000113.2T65 T66T65-S68 PolarHBondContact N-OG 2.85Å; T65-S68 WeakPolarHBondContact O-CB 3.37Å; T65-S68 PolarHBondContact O-N 2.75Å; T65-S68 PolarHBondContact O-OG 3.42Å; T65-S68 PolarHBondContact OG1-N 3.18Å; T65-S68 PolarHBondContact OG1-OG 3.49Å; T66-S68 PolarHBondContact O-N 2.98Å; T66-S68 VanDerWaalsContact O-N 3.15Å
69E88.4Confident90.2Very high99 Ų9996.2 Ų96.246%0.46349%0.485SS..G310 helixtrans-70.4-36.8170.6-66.6-57.3146.800111.8R64 T66 N67 G71 R72R64-E69 IonicContact CZ-OE1 3.83Å; R64-E69 IonicContact CZ-OE2 3.44Å; R64-E69 IonicContact NE-OE1 2.89Å; R64-E69 PolarHBondContact NE-OE1 2.87Å; R64-E69 IonicContact NH1-OE1 2.86Å; R64-E69 IonicContact NH2-OE1 3.01Å; R64-E69 PolarHBondContact NH2-OE1 2.87Å; R64-E69 IonicContact NH2-OE2 2.61Å; R64-E69 PolarHBondContact NH2-OE2 3.01Å; T66-E69 WeakPolarHBondContact O-CB 3.23Å; T66-E69 PolarHBondContact O-N 2.93Å; T66-E69 VanDerWaalsContact O-N 3.11Å; N67-E69 PolarHBondContact O-N 3.04Å; E69-G71 PolarHBondContact O-N 3.39Å; E69-R72 WeakPolarHBondContact O-CB 3.46Å; E69-R72 PolarHBondContact O-N 2.8Å; E69-R72 IonicContact OE2-NE 3.77Å; E69-R72 PolarHBondContact OE2-NE 3.11Å
70Y90.8Very high90.7Very high197 Ų19793 Ų9377%0.77347%0.468SS*.THydrogen-bonded Turntrans-67.6128.9-178.5-177.7-98.9000111.1R56 N67 R72R56-Y70 PolarHBondContact NH2-O 3.3Å; N67-Y70 PolarHBondContact O-N 3.31Å; Y70-R72 PolarHBondContact O-N 3.4Å
71G88.6Confident91Very high26 Ų2693 Ų9327%0.26847%0.468SS..THydrogen-bonded Turntrans66.620.1-179.600000114.2E69E69-G71 PolarHBondContact O-N 3.39Å
72R88Confident91.4Very high120 Ų12090.4 Ų90.445%0.45345%0.45SS..  trans-72-36.9172.9178.61747496.5-2113.1R64 E69 Y70R64-R72 VanDerWaalsContact NH2-NE 3.11Å; E69-R72 WeakPolarHBondContact O-CB 3.46Å; E69-R72 PolarHBondContact O-N 2.8Å; E69-R72 IonicContact OE2-NE 3.77Å; E69-R72 PolarHBondContact OE2-NE 3.11Å; Y70-R72 PolarHBondContact O-N 3.4Å
73L90Very high91.7Very high117 Ų11786.6 Ų86.661%0.61343%0.432SS*.SBendtrans-97.6130.5-172.1-62.2177.1000110Y54Y54-L73 WeakPolarHBondContact CD1-O 3.5Å
74K91.9Very high92Very high115 Ų11583.5 Ų83.550%0.542%0.42SS..PPolyproline II helixtrans-67.1145.5171.372.4170.3-174.7164.80110.7D49 Y54D49-K74 IonicContact OD1-NZ 3.22Å; D49-K74 PolarHBondContact OD1-NZ 2.61Å; Y54-K74 HydrophobicContact CD2-CB 4.34Å; Y54-K74 HydrophobicContact CG-CB 4.12Å
75P93.3Very high92.2Very high18 Ų1887.1 Ų87.112%0.11744%0.435CS..PPolyproline II helixtrans-56.1141.1169.2-26.335.9000111.5F51 Y54 T79 M80F51-P75 HydrophobicContact CB-CG 4.09Å; F51-P75 HydrophobicContact CD1-CG 4.48Å; F51-P75 HydrophobicContact CG-CG 4.23Å; Y54-P75 HydrophobicContact CD2-CG 4.47Å; Y54-P75 HydrophobicContact CE1-CG 4.38Å; Y54-P75 HydrophobicContact CE2-CG 3.78Å; Y54-P75 VanDerWaalsContact CZ-CD 3.48Å; P75-T79 WeakPolarHBondContact CA-OG1 3.23Å; P75-M80 HydrophobicContact CB-CE 3.24Å; P75-M80 HydrophobicContact CB-SD 4.46Å; P75-M80 HydrophobicContact CG-CE 4.16Å
76N92.1Very high92.3Very high73 Ų7388.6 Ų88.639%0.3944%0.44SS..  trans-123178.6173.968.929.8000110.8H78 T79 M80N76-H78 PolarHBondContact O-N 3.48Å; N76-H78 VanDerWaalsContact O-N 3.13Å; N76-H78 WeakPolarHBondContact OD1-CA 3.11Å; N76-H78 WeakPolarHBondContact OD1-CB 3.39Å; N76-H78 PolarHBondContact OD1-N 3.46Å; N76-T79 PolarHBondContact N-OG1 2.95Å; N76-T79 PolarHBondContact O-N 2.89Å; N76-T79 VanDerWaalsContact O-N 3.09Å; N76-T79 PolarHBondContact O-OG1 3.3Å; N76-T79 WeakPolarHBondContact OD1-CG2 3.47Å; N76-T79 PolarHBondContact OD1-N 2.93Å; N76-T79 PolarHBondContact OD1-OG1 3.15Å; N76-M80 WeakPolarHBondContact O-CG 3.39Å; N76-M80 PolarHBondContact O-N 3.46Å
77V94.9Very high92.5Very high13 Ų1391.8 Ų91.88%0.07944%0.444CS..THydrogen-bonded Turntrans-58.1-28-178.3-65.20000114.1S29 T31 Y34 Y35 P48S29-V77 WeakPolarHBondContact O-CG1 3.47Å; T31-V77 HydrophobicContact CG2-CB 4.27Å; T31-V77 HydrophobicContact CG2-CG1 4.31Å; Y34-V77 HydrophobicContact CD2-CB 4.16Å; Y34-V77 HydrophobicContact CD2-CG1 4.17Å; Y34-V77 HydrophobicContact CD2-CG2 3.93Å; Y34-V77 HydrophobicContact CE2-CG1 4.37Å; Y34-V77 HydrophobicContact CE2-CG2 4.25Å; Y34-V77 HydrophobicContact CG-CG2 4.23Å; Y35-V77 WeakPolarHBondContact CE2-O 3.14Å; P48-V77 HydrophobicContact CG-CG1 3.82Å
78H94.9Very high92.5Very high114 Ų11491.4 Ų91.453%0.52844%0.441SS..THydrogen-bonded Turntrans-87.2-15.1-178.1-51.2-63.1000113.4Y35 N76Y35-H78 AromaticContact CE2-ND1 3.55Å; Y35-H78 AromaticContact CZ-ND1 3.59Å; Y35-H78 PolarHBondContact OH-ND1 3.3Å; N76-H78 PolarHBondContact O-N 3.48Å; N76-H78 VanDerWaalsContact O-N 3.13Å; N76-H78 WeakPolarHBondContact OD1-CA 3.11Å; N76-H78 WeakPolarHBondContact OD1-CB 3.39Å; N76-H78 PolarHBondContact OD1-N 3.46Å
79T94Very high92.8Very high87 Ų8795.6 Ų95.653%0.53446%0.458SS..THydrogen-bonded Turntrans-97.3-11.3175.1590000113.3P75 N76P75-T79 WeakPolarHBondContact CA-OG1 3.23Å; N76-T79 PolarHBondContact N-OG1 2.95Å; N76-T79 PolarHBondContact O-N 2.89Å; N76-T79 VanDerWaalsContact O-N 3.09Å; N76-T79 PolarHBondContact O-OG1 3.3Å; N76-T79 WeakPolarHBondContact OD1-CG2 3.47Å; N76-T79 PolarHBondContact OD1-N 2.93Å; N76-T79 PolarHBondContact OD1-OG1 3.15Å
80M94Very high93.2Very high21 Ų2195.6 Ų95.610%0.10346%0.459CS..SBendtrans-78.3147.2-177.4-79.3-55.3168.500113T31 F45 P48 F51 P75 N76T31-M80 HydrophobicContact CG2-CB 3.37Å; T31-M80 HydrophobicContact CG2-CG 3.67Å; F45-M80 HydrophobicContact CD1-SD 4.08Å; P48-M80 HydrophobicContact CB-CE 3.82Å; P48-M80 HydrophobicContact CB-CG 4.29Å; P48-M80 HydrophobicContact CG-CE 4.36Å; P48-M80 HydrophobicContact CG-CG 3.88Å; F51-M80 HydrophobicContact CD2-CE 3.15Å; F51-M80 HydrophobicContact CD2-SD 4.38Å; F51-M80 HydrophobicContact CE2-CE 3.11Å; F51-M80 HydrophobicContact CE2-SD 3.76Å; F51-M80 HydrophobicContact CG-CE 3.98Å; F51-M80 HydrophobicContact CZ-CE 3.94Å; F51-M80 HydrophobicContact CZ-SD 4.24Å; P75-M80 HydrophobicContact CB-CE 3.24Å; P75-M80 HydrophobicContact CB-SD 4.46Å; P75-M80 HydrophobicContact CG-CE 4.16Å; N76-M80 WeakPolarHBondContact O-CG 3.39Å; N76-M80 PolarHBondContact O-N 3.46Å
81N93.8Very high93.3Very high86 Ų8692.6 Ų92.646%0.4645%0.45SS..  trans-71.2132.4174.3-62.8-34.2000110.6L41L41-N81 WeakPolarHBondContact CD1-O 3.37Å; L41-N81 WeakPolarHBondContact CD2-O 3.49Å
82V95.7Very high93.6Very high57 Ų5794 Ų9435%0.34546%0.455SS..SBendtrans-82.4-20.5172.6-68.80000113.1Y35 I37 D38Y35-V82 HydrophobicContact CG-CG1 4.28Å; I37-V82 HydrophobicContact CG2-CG1 4.45Å; D38-V82 PolarHBondContact N-O 3.38Å
83V96Very high93.9Very high57 Ų5793.1 Ų93.135%0.34546%0.455SS..  trans-138.3141.7178.9-1740000109.5D38 Y85D38-V83 HydrophobicContact CB-CG1 4.32Å; D38-V83 HydrophobicContact CB-CG2 4.17Å; V83-Y85 HydrophobicContact CG1-CD2 4.02Å; V83-Y85 HydrophobicContact CG1-CE1 4.07Å; V83-Y85 HydrophobicContact CG1-CE2 3.42Å; V83-Y85 VanDerWaalsContact CG1-CE2 3.42Å; V83-Y85 VanDerWaalsContact CG1-CZ 3.46Å
84Y95.4Very high94.2Very high94 Ų9494.7 Ų94.737%0.36945%0.453SS..  trans-143.1112.3176.1-177.8-111.6000111.7P42 F45 N86P42-Y84 HydrophobicContact CG-CD1 3.57Å; P42-Y84 HydrophobicContact CG-CE1 4.16Å; P42-Y84 HydrophobicContact CG-CG 4.4Å; F45-Y84 HydrophobicContact CD2-CD1 4.47Å; F45-Y84 HydrophobicContact CD2-CG 4.21Å; F45-Y84 AromaticContact CE2-CD1 3.73Å; F45-Y84 HydrophobicContact CE2-CD1 3.73Å; F45-Y84 AromaticContact CE2-CD2 3.77Å; F45-Y84 HydrophobicContact CE2-CD2 3.77Å; F45-Y84 HydrophobicContact CE2-CE1 4.05Å; F45-Y84 HydrophobicContact CE2-CE2 4.17Å; F45-Y84 AromaticContact CE2-CG 3.54Å; F45-Y84 HydrophobicContact CE2-CG 3.54Å; F45-Y84 HydrophobicContact CZ-CD2 4.25Å; F45-Y84 HydrophobicContact CZ-CE2 4.34Å; F45-Y84 HydrophobicContact CZ-CG 4.44Å; Y84-N86 HydrophobicContact CD1-CB 4.1Å; Y84-N86 HydrophobicContact CE1-CB 3.57Å; Y84-N86 PolarHBondContact O-N 2.92Å
85Y94.6Very high94.2Very high183 Ų18395.9 Ų95.972%0.71846%0.455SS*.  trans-9785.4178-61.8-67.6000110.7V83V83-Y85 HydrophobicContact CG1-CD2 4.02Å; V83-Y85 HydrophobicContact CG1-CE1 4.07Å; V83-Y85 HydrophobicContact CG1-CE2 3.42Å; V83-Y85 VanDerWaalsContact CG1-CE2 3.42Å; V83-Y85 VanDerWaalsContact CG1-CZ 3.46Å
86N92.5Very high94.1Very high109 Ų109101 Ų10158%0.58348%0.479SS*.PPolyproline II helixtrans-71.8142.2174.765.3-43000111.5Y84 N88Y84-N86 HydrophobicContact CD1-CB 4.1Å; Y84-N86 HydrophobicContact CE1-CB 3.57Å; Y84-N86 PolarHBondContact O-N 2.92Å; N86-N88 PolarHBondContact O-N 3.48Å
87K93.3Very high94Very high189 Ų189106.6 Ų106.682%0.82250%0.5SS*.PPolyproline II helixtrans-79.9117.5166.7-67.9-175.1178.5-179.70108.8Q89K87-Q89 PolarHBondContact O-N 3.3Å
88N92.4Very high93.8Very high123 Ų123110.2 Ų110.266%0.65853%0.531SS*.PPolyproline II helixtrans-71.3125.1171-175.4-0.5000109.4N86 E90N86-N88 PolarHBondContact O-N 3.48Å; N88-E90 WeakPolarHBondContact OD1-CB 3.24Å; N88-E90 VanDerWaalsContact OD1-CG 3.24Å; N88-E90 WeakPolarHBondContact OD1-CG 3.32Å; N88-E90 PolarHBondContact OD1-N 3.14Å
89Q95.3Very high93.5Very high109 Ų109107.1 Ų107.151%0.50953%0.53SS..  trans-110.15.3179.7-62.6-176.57.500113.1K87 F91 S92 K93K87-Q89 PolarHBondContact O-N 3.3Å; Q89-F91 VanDerWaalsContact C-N 3.29Å; Q89-F91 PolarHBondContact O-N 3.46Å; Q89-S92 PolarHBondContact O-N 3.19Å; Q89-K93 HydrophobicContact CB-CG 4.43Å; Q89-K93 WeakPolarHBondContact O-CB 3.43Å; Q89-K93 WeakPolarHBondContact O-CG 3.15Å; Q89-K93 PolarHBondContact O-N 3.11Å
90E95.9Very high93.4Very high100 Ų100110.4 Ų110.447%0.46754%0.544SS..Hα-helixtrans-61-36.8-175-69.1-54.1114.800112.7N88 K93 R94N88-E90 WeakPolarHBondContact OD1-CB 3.24Å; N88-E90 VanDerWaalsContact OD1-CG 3.24Å; N88-E90 WeakPolarHBondContact OD1-CG 3.32Å; N88-E90 PolarHBondContact OD1-N 3.14Å; E90-K93 IonicContact OE1-NZ 3.14Å; E90-K93 PolarHBondContact OE1-NZ 3.47Å; E90-K93 VanDerWaalsContact OE1-NZ 3.14Å; E90-R94 WeakPolarHBondContact O-CB 3.27Å; E90-R94 PolarHBondContact O-N 2.85Å; E90-R94 VanDerWaalsContact O-N 3.11Å
91F93.7Very high93.2Very high133 Ų133118.5 Ų118.558%0.58358%0.575SS**Hα-helixtrans-61.3-55.7173.1177-90.5000111.1Q89 K93 R94 Y95Q89-F91 VanDerWaalsContact C-N 3.29Å; Q89-F91 PolarHBondContact O-N 3.46Å; F91-K93 PolarHBondContact O-N 3.4Å; F91-R94 WeakPolarHBondContact O-CB 3.33Å; F91-R94 PolarHBondContact O-N 2.8Å; F91-R94 VanDerWaalsContact O-N 3.1Å; F91-Y95 HydrophobicContact CD1-CD2 4.18Å; F91-Y95 HydrophobicContact CD2-CD2 4.05Å; F91-Y95 AromaticContact CD2-CE2 3.62Å; F91-Y95 HydrophobicContact CD2-CE2 3.62Å; F91-Y95 AromaticContact CE1-CD2 3.89Å; F91-Y95 HydrophobicContact CE1-CD2 3.89Å; F91-Y95 HydrophobicContact CE1-CE2 4.21Å; F91-Y95 AromaticContact CE2-CD2 3.76Å; F91-Y95 HydrophobicContact CE2-CD2 3.76Å; F91-Y95 AromaticContact CE2-CE2 3.22Å; F91-Y95 HydrophobicContact CE2-CE2 3.22Å; F91-Y95 HydrophobicContact CG-CD2 4.25Å; F91-Y95 HydrophobicContact CG-CE2 4.28Å; F91-Y95 AromaticContact CZ-CD2 3.66Å; F91-Y95 HydrophobicContact CZ-CD2 3.66Å; F91-Y95 AromaticContact CZ-CE2 3.54Å; F91-Y95 HydrophobicContact CZ-CE2 3.54Å; F91-Y95 VanDerWaalsContact O-CD2 3.29Å; F91-Y95 WeakPolarHBondContact O-CD2 3.29Å; F91-Y95 PolarHBondContact O-N 3.27Å
92S94Very high93.1Very high55 Ų55123.2 Ų123.239%0.38559%0.586SS.*Hα-helixtrans-62.5-42.9-177-50.80000111.2Q89 R94 Y95 M96Q89-S92 PolarHBondContact O-N 3.19Å; S92-R94 VanDerWaalsContact C-N 3.25Å; S92-R94 PolarHBondContact O-N 3.25Å; S92-Y95 PolarHBondContact O-N 3.29Å; S92-M96 VanDerWaalsContact O-CB 3.27Å; S92-M96 WeakPolarHBondContact O-CB 3.35Å; S92-M96 WeakPolarHBondContact O-CG 3.44Å; S92-M96 PolarHBondContact O-N 3.1Å
93K95Very high92.9Very high102 Ų102125 Ų12544%0.44359%0.594SS.*Hα-helixtrans-58.3-36.2175.3-73.9176.6-174.5171.40112.7Q89 E90 F91Q89-K93 HydrophobicContact CB-CG 4.43Å; Q89-K93 WeakPolarHBondContact O-CB 3.43Å; Q89-K93 WeakPolarHBondContact O-CG 3.15Å; Q89-K93 PolarHBondContact O-N 3.11Å; E90-K93 IonicContact OE1-NZ 3.14Å; E90-K93 PolarHBondContact OE1-NZ 3.47Å; E90-K93 VanDerWaalsContact OE1-NZ 3.14Å; F91-K93 PolarHBondContact O-N 3.4Å
94R94.5Very high92.6Very high150 Ų150130.1 Ų130.157%0.56661%0.614SS**Hα-helixtrans-63.5-47.7177.6-171.9-178.4-60.5115.63.5111.6E90 F91 S92E90-R94 WeakPolarHBondContact O-CB 3.27Å; E90-R94 PolarHBondContact O-N 2.85Å; E90-R94 VanDerWaalsContact O-N 3.11Å; F91-R94 WeakPolarHBondContact O-CB 3.33Å; F91-R94 PolarHBondContact O-N 2.8Å; F91-R94 VanDerWaalsContact O-N 3.1Å; S92-R94 VanDerWaalsContact C-N 3.25Å; S92-R94 PolarHBondContact O-N 3.25Å
95Y91.9Very high92.4Very high140 Ų140129.5 Ų129.555%0.54962%0.623SS.*Hα-helixtrans-85.3-25.4-176.5-67.1-77.6000113.9F91 S92 K97 A98F91-Y95 HydrophobicContact CD1-CD2 4.18Å; F91-Y95 HydrophobicContact CD2-CD2 4.05Å; F91-Y95 AromaticContact CD2-CE2 3.62Å; F91-Y95 HydrophobicContact CD2-CE2 3.62Å; F91-Y95 AromaticContact CE1-CD2 3.89Å; F91-Y95 HydrophobicContact CE1-CD2 3.89Å; F91-Y95 HydrophobicContact CE1-CE2 4.21Å; F91-Y95 AromaticContact CE2-CD2 3.76Å; F91-Y95 HydrophobicContact CE2-CD2 3.76Å; F91-Y95 AromaticContact CE2-CE2 3.22Å; F91-Y95 HydrophobicContact CE2-CE2 3.22Å; F91-Y95 HydrophobicContact CG-CD2 4.25Å; F91-Y95 HydrophobicContact CG-CE2 4.28Å; F91-Y95 AromaticContact CZ-CD2 3.66Å; F91-Y95 HydrophobicContact CZ-CD2 3.66Å; F91-Y95 AromaticContact CZ-CE2 3.54Å; F91-Y95 HydrophobicContact CZ-CE2 3.54Å; F91-Y95 VanDerWaalsContact O-CD2 3.29Å; F91-Y95 WeakPolarHBondContact O-CD2 3.29Å; F91-Y95 PolarHBondContact O-N 3.27Å; S92-Y95 PolarHBondContact O-N 3.29Å; Y95-K97 PolarHBondContact O-N 3.44Å; Y95-A98 WeakPolarHBondContact O-CB 3.47Å; Y95-A98 PolarHBondContact O-N 3.17Å; Y95-A98 VanDerWaalsContact O-N 3.08Å
96M91.1Very high92.2Very high127 Ų127128 Ų12863%0.62663%0.626SS**Hα-helixtrans-56.8-30.8173.6-82.3-177.3-13100112.3S92 A98 G99S92-M96 VanDerWaalsContact O-CB 3.27Å; S92-M96 WeakPolarHBondContact O-CB 3.35Å; S92-M96 WeakPolarHBondContact O-CG 3.44Å; S92-M96 PolarHBondContact O-N 3.1Å; M96-A98 PolarHBondContact O-N 3.18Å; M96-G99 PolarHBondContact O-N 3.08Å
97K91.7Very high92Very high189 Ų189130.6 Ų130.682%0.82264%0.64SS**THydrogen-bonded Turntrans-62.1-24.7178.2-69.5179.7-178-1740113.8Y95 G99Y95-K97 PolarHBondContact O-N 3.44Å; K97-G99 PolarHBondContact O-N 3.24Å
98A89.6Confident91.7Very high89 Ų89127.5 Ų127.574%0.73664%0.638SS**THydrogen-bonded Turntrans-76.9-11179.800000113.2Y95 M96Y95-A98 WeakPolarHBondContact O-CB 3.47Å; Y95-A98 PolarHBondContact O-N 3.17Å; Y95-A98 VanDerWaalsContact O-N 3.08Å; M96-A98 PolarHBondContact O-N 3.18Å
99G89.4Confident91.6Very high49 Ų49126.4 Ų126.451%0.50565%0.646SS.*  trans72.3-156.2-17600000112.9M96 K97M96-G99 PolarHBondContact O-N 3.08Å; K97-G99 PolarHBondContact O-N 3.24Å
100N90.7Very high91.1Very high156 Ų156126.3 Ų126.383%0.83465%0.653SS**SBendtrans-78136.9-174.9-64.77.7000110.7
101Y91.3Very high90.7Very high192 Ų192128.7 Ų128.775%0.75367%0.669SS**  trans-59.2137.5174.3171.1-102.3000111.6N103Y101-N103 HydrophobicContact CE1-CB 4.22Å
102R91.7Very high90.1Very high185 Ų185129.3 Ų129.370%0.69867%0.673SS**  trans-134.2131.9172.6-59.1-65.1-71178.7-3.7109H104R102-H104 WeakPolarHBondContact CB-NE2 3.37Å
103N90.6Very high89.6Confident94 Ų94135.9 Ų135.950%0.50370%0.695SS.*  trans-87.8123.1172.2-172.27.3000109.8Y101 S105Y101-N103 HydrophobicContact CE1-CB 4.22Å; N103-S105 WeakPolarHBondContact OD1-CB 3.49Å; N103-S105 PolarHBondContact OD1-N 2.94Å; N103-S105 PolarHBondContact OD1-OG 3.41Å
104H89.9Confident88.7Confident165 Ų165142.3 Ų142.376%0.76472%0.718SS**  trans-121.612.4175.1-61.7-68000112.5R102R102-H104 WeakPolarHBondContact CB-NE2 3.37Å
105S91.8Very high87.5Confident80 Ų80144 Ų14456%0.55975%0.753SS**  trans-80.1155.7178.773.90000112N103N103-S105 WeakPolarHBondContact OD1-CB 3.49Å; N103-S105 PolarHBondContact OD1-N 2.94Å; N103-S105 PolarHBondContact OD1-OG 3.41Å
106L90.8Very high87.3Confident151 Ų151144.2 Ų144.279%0.79176%0.763SS**  trans-83.6154167.7-64.2171000110.3T108L106-T108 PolarHBondContact O-N 2.95Å
107N87.1Confident87.1Confident164 Ų164145.1 Ų145.188%0.87777%0.77SS**  trans-76.6115.9170.3-67.4-27.6000108.9
108T88.4Confident86.9Confident125 Ų125142.7 Ų142.777%0.76777%0.767SS**  trans-117.88-178.1610000113.3L106 T110L106-T108 PolarHBondContact O-N 2.95Å; T108-T110 PolarHBondContact O-N 3.3Å
109A89Confident86.7Confident100 Ų100145.8 Ų145.883%0.82677%0.769SS**PPolyproline II helixtrans-64.7125.1175.500000109.4
110T85.6Confident86.6Confident106 Ų106151.9 Ų151.965%0.6579%0.786SS**PPolyproline II helixtrans-76.7136.8166.948.80000108.6T108 H112T108-T110 PolarHBondContact O-N 3.3Å; T110-H112 PolarHBondContact O-CD2 3.24Å; T110-H112 PolarHBondContact O-N 3.18Å
111D85.9Confident86.3Confident151 Ų151151.6 Ų151.681%0.80778%0.782SS**PPolyproline II helixtrans-60.6124.4176.1-171.830.4000110
112H82.5Confident85.9Confident145 Ų145148.7 Ų148.767%0.67179%0.785SS**  trans-93113.4176-70.7-177.5000107.8T110 Y114T110-H112 PolarHBondContact O-CD2 3.24Å; T110-H112 PolarHBondContact O-N 3.18Å; H112-Y114 PolarHBondContact O-N 3.15Å
113K82.4Confident85.5Confident193 Ų193145.9 Ų145.984%0.83979%0.791SS**  trans-67.2121.9168.4-66.1-172179-176.20108.3S115K113-S115 PolarHBondContact O-N 3.29Å; K113-S115 VanDerWaalsContact O-N 3.15Å
114Y77.5Confident85.1Confident237 Ų237150.3 Ų150.393%0.92982%0.815SS**  trans-62.9113.1164.5-62.8-84.3000107.3H112H112-Y114 PolarHBondContact O-N 3.15Å
115S69.7Low84.6Confident186 Ų186148.9 Ų148.9100%1.30182%0.82SS**  trans-86.20172.3-176.20000111.3K113K113-S115 PolarHBondContact O-N 3.29Å; K113-S115 VanDerWaalsContact O-N 3.15Å

Retrieved 115 of 115 residues in 34.4 ms (Link to these results)