A0A3Q0KVK0_SCHMA Loading...

Putative nucleotide binding protein 2 (Nbp 2)

AlphaFold DB , UniProt , Accession A0A3Q0KVK0, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 225 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
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
1M62.4Low92.3Very high200 Ų20050.7 Ų50.799%0.98525%0.254SS*.  081.80-65.5131.2171.500109R5M1-R5 PolarHBondContact O-NE 3.37Å; M1-R5 VanDerWaalsContact O-NE 3.09Å
2T84.1Confident92.6Very high69 Ų6947.6 Ų47.642%0.42324%0.238SC..  trans-130.7-5.1-17948.80000112.5R73T2-R73 PolarHBondContact O-NH1 3.42Å
3V93.1Very high92.8Very high41 Ų4146.7 Ų46.725%0.24824%0.235CC..SBendtrans-82-44176.7-175.10000109.2R5 C6 R73 Q74 N75V3-R5 VanDerWaalsContact C-N 3.28Å; V3-R5 PolarHBondContact O-N 3.03Å; V3-C6 PolarHBondContact O-N 2.87Å; V3-R73 HydrophobicContact CG1-CB 4.44Å; V3-R73 HydrophobicContact CG1-CG 4.02Å; V3-Q74 VanDerWaalsContact CG1-O 3.27Å; V3-Q74 WeakPolarHBondContact CG1-O 3.48Å; V3-N75 HydrophobicContact CG1-CB 4.5Å; V3-N75 WeakPolarHBondContact CG1-O 3.45Å
4D95.9Very high93Very high32 Ų3252.2 Ų52.217%0.17128%0.276CS..THydrogen-bonded Turntrans-67.6-25.5-178.4-46.6-79.3000113.6C6 V51 S76 K77 F78D4-C6 VanDerWaalsContact C-N 3.31Å; D4-C6 PolarHBondContact O-N 2.97Å; D4-V51 VanDerWaalsContact O-CG2 3.27Å; D4-V51 WeakPolarHBondContact O-CG2 3.29Å; D4-S76 WeakPolarHBondContact OD1-CA 3.15Å; D4-K77 HydrophobicContact CB-CG 4.36Å; D4-K77 PolarHBondContact OD1-N 3.13Å; D4-F78 HydrophobicContact CB-CE2 4.46Å; D4-F78 WeakPolarHBondContact O-CD2 3.22Å; D4-F78 WeakPolarHBondContact O-CE2 3.35Å
5R97Very high93.1Very high47 Ų4760.6 Ų60.618%0.17730%0.302CS..THydrogen-bonded Turntrans-90.211.6177.9-56.5-168.8-69.7116.7-3.1113.8M1 V3 E32 T44 F45 E46 E48M1-R5 PolarHBondContact O-NE 3.37Å; M1-R5 VanDerWaalsContact O-NE 3.09Å; V3-R5 VanDerWaalsContact C-N 3.28Å; V3-R5 PolarHBondContact O-N 3.03Å; R5-E32 IonicContact CZ-OE2 2.71Å; R5-E32 IonicContact NH1-OE2 3.71Å; R5-E32 PolarHBondContact NH1-OE2 3.24Å; R5-E32 IonicContact NH2-OE2 2.74Å; R5-E32 PolarHBondContact NH2-OE2 3.36Å; R5-T44 HydrophobicContact CB-CG2 4.43Å; R5-T44 WeakPolarHBondContact O-CA 3.47Å; R5-F45 WeakPolarHBondContact CB-O 3.36Å; R5-F45 PolarHBondContact NH1-O 3.22Å; R5-F45 PolarHBondContact O-N 2.84Å; R5-E46 WeakPolarHBondContact CD-O 3.42Å; R5-E46 PolarHBondContact NH1-O 3.29Å; R5-E48 HydrophobicContact CG-CB 3.89Å
6C97Very high93.3Very high1 Ų157.3 Ų57.31%0.00729%0.285CS..EExtended strand (participates in β ladder)trans-126137.2-169.4-171.10000112.8V3 D4 V43 R73V3-C6 PolarHBondContact O-N 2.87Å; D4-C6 VanDerWaalsContact C-N 3.31Å; D4-C6 PolarHBondContact O-N 2.97Å; C6-V43 VanDerWaalsContact CA-O 3.29Å; C6-V43 WeakPolarHBondContact CA-O 3.15Å; C6-V43 PolarHBondContact SG-O 2.88Å; C6-V43 VanDerWaalsContact SG-O 3.32Å; C6-R73 HydrophobicContact CB-CB 4.1Å; C6-R73 WeakPolarHBondContact O-CB 3.42Å; C6-R73 PolarHBondContact O-N 2.83Å
7I97.2Very high93.5Very high0 Ų057.6 Ų57.60%029%0.291CS..EExtended strand (participates in β ladder)trans-105.3148.316855173.1000111V9 F25 F42 V43 F45 V51 A54 I70 R71I7-V9 HydrophobicContact CD1-CG2 4.01Å; I7-V9 HydrophobicContact CG1-CG2 4.28Å; I7-F25 HydrophobicContact CD1-CD1 3.57Å; I7-F25 HydrophobicContact CD1-CD2 4.46Å; I7-F25 HydrophobicContact CD1-CE1 3.22Å; I7-F25 HydrophobicContact CD1-CE2 4.19Å; I7-F25 HydrophobicContact CD1-CG 4.2Å; I7-F25 HydrophobicContact CD1-CZ 3.58Å; I7-F42 WeakPolarHBondContact O-CA 3.39Å; I7-V43 HydrophobicContact CD1-CB 3.96Å; I7-V43 HydrophobicContact CD1-CG1 4.47Å; I7-V43 HydrophobicContact CD1-CG2 4.34Å; I7-V43 HydrophobicContact CG1-CB 3.66Å; I7-V43 HydrophobicContact CG1-CG1 4.47Å; I7-V43 HydrophobicContact CG1-CG2 4.33Å; I7-V43 PolarHBondContact N-O 2.72Å; I7-V43 PolarHBondContact O-N 3.42Å; I7-V43 VanDerWaalsContact O-N 3.13Å; I7-F45 HydrophobicContact CD1-CE2 3.95Å; I7-F45 HydrophobicContact CD1-CZ 4.35Å; I7-F45 HydrophobicContact CG1-CE2 4.07Å; I7-F45 HydrophobicContact CG2-CE2 4.4Å; I7-V51 HydrophobicContact CG2-CB 4.29Å; I7-V51 HydrophobicContact CG2-CG1 3.81Å; I7-V51 HydrophobicContact CG2-CG2 4.23Å; I7-A54 HydrophobicContact CD1-CB 4.37Å; I7-I70 HydrophobicContact CD1-CG2 4.09Å; I7-R71 CarbonylContact C-O 3.45Å; I7-R71 WeakPolarHBondContact CA-O 3.15Å; I7-R71 WeakPolarHBondContact CB-O 3.23Å
8Y97.5Very high93.7Very high85 Ų8556.5 Ų56.533%0.33329%0.293SS..EExtended strand (participates in β ladder)trans-91.5134.1162.2169.4-91000109.2F40 F42 I70 R71Y8-F40 HydrophobicContact CD2-CD2 4.08Å; Y8-F40 HydrophobicContact CE2-CB 3.64Å; Y8-F40 AromaticContact CE2-CD2 3.56Å; Y8-F40 HydrophobicContact CE2-CD2 3.56Å; Y8-F40 HydrophobicContact CE2-CE2 4.39Å; Y8-F40 AromaticContact CE2-CG 3.83Å; Y8-F40 HydrophobicContact CE2-CG 3.83Å; Y8-F42 AromaticContact CD2-CE1 3.94Å; Y8-F42 HydrophobicContact CD2-CE1 3.94Å; Y8-F42 HydrophobicContact CD2-CZ 4.35Å; Y8-I70 WeakPolarHBondContact O-CA 3.45Å; Y8-R71 PolarHBondContact N-O 3Å; Y8-R71 PolarHBondContact O-N 3.38Å
9V97.7Very high93.9Very high0 Ų059.1 Ų59.10%031%0.307CS..EExtended strand (participates in β ladder)trans-121.6110.3175-174.80000107.8I7 I12 F25 F40 A41 V43 L68 I70I7-V9 HydrophobicContact CD1-CG2 4.01Å; I7-V9 HydrophobicContact CG1-CG2 4.28Å; V9-I12 HydrophobicContact CB-CD1 4.2Å; V9-I12 HydrophobicContact CG1-CD1 3.93Å; V9-I12 HydrophobicContact CG1-CG1 4.13Å; V9-I12 WeakPolarHBondContact O-CD1 3.47Å; V9-F25 HydrophobicContact CG2-CE2 3.78Å; V9-F25 HydrophobicContact CG2-CZ 3.71Å; V9-F40 CarbonylContact O-C 3.56Å; V9-F40 WeakPolarHBondContact O-CA 3.27Å; V9-F40 WeakPolarHBondContact O-CB 3.17Å; V9-A41 HydrophobicContact CB-CB 4.46Å; V9-A41 PolarHBondContact N-O 2.85Å; V9-A41 PolarHBondContact O-N 3.49Å; V9-V43 HydrophobicContact CG2-CG2 4.07Å; V9-L68 HydrophobicContact CG1-CB 4.29Å; V9-L68 HydrophobicContact CG1-CD1 4.11Å; V9-L68 HydrophobicContact CG1-CD2 4.27Å; V9-L68 HydrophobicContact CG1-CG 4.47Å; V9-I70 HydrophobicContact CG1-CG1 4.24Å; V9-I70 HydrophobicContact CG2-CG1 4.41Å
10G97.2Very high94Very high1 Ų158.4 Ų58.41%0.0130%0.303CS..EExtended strand (participates in β ladder)trans-107173.617800000113.5R69G10-R69 PolarHBondContact N-O 3.38Å; G10-R69 PolarHBondContact O-N 3.38Å
11N96.5Very high94.2Very high82 Ų8255.6 Ų55.644%0.43929%0.289SS..SBendtrans62.439.3-178.3-161.753.3000113.1T39 E67 R69N11-T39 PolarHBondContact N-O 2.94Å; N11-E67 PolarHBondContact ND2-O 2.88Å; N11-R69 HydrophobicContact CB-CG 4.11Å
12I96Very high95.9Very high13 Ų1350.8 Ų50.87%0.06726%0.26CS..  trans-79.1129.4-178.3-58.3-169.1000110.1V9 I16 L21 T39 A41 L68V9-I12 HydrophobicContact CB-CD1 4.2Å; V9-I12 HydrophobicContact CG1-CD1 3.93Å; V9-I12 HydrophobicContact CG1-CG1 4.13Å; V9-I12 WeakPolarHBondContact O-CD1 3.47Å; I12-I16 HydrophobicContact CG2-CB 3.78Å; I12-I16 HydrophobicContact CG2-CD1 4.06Å; I12-I16 HydrophobicContact CG2-CG1 4.41Å; I12-I16 HydrophobicContact CG2-CG2 4.15Å; I12-L21 HydrophobicContact CD1-CD1 4.05Å; I12-T39 PolarHBondContact N-O 2.88Å; I12-A41 HydrophobicContact CD1-CB 3.41Å; I12-A41 VanDerWaalsContact CD1-CB 3.41Å; I12-A41 VanDerWaalsContact CD1-N 3.32Å; I12-L68 HydrophobicContact CG1-CD2 4.2Å
13N95.5Very high96.5Very high36 Ų3654.2 Ų54.219%0.19327%0.271CS..  trans-76.4137.5170.7-175.9-53.6000110.2R15 I16 T66N13-R15 PolarHBondContact O-N 3.33Å; N13-R15 WeakPolarHBondContact OD1-CB 3.38Å; N13-R15 PolarHBondContact OD1-N 3.35Å; N13-I16 HydrophobicContact CB-CD1 4Å; N13-I16 HydrophobicContact CB-CG1 4.18Å; N13-I16 WeakPolarHBondContact O-CB 3.49Å; N13-I16 WeakPolarHBondContact O-CG1 3.4Å; N13-I16 PolarHBondContact O-N 2.65Å; N13-T66 HydrophobicContact CB-CG2 4.26Å; N13-T66 WeakPolarHBondContact CB-OG1 3.19Å
14P94.4Very high96.7Very high124 Ų12453 Ų5381%0.80526%0.264SS*.THydrogen-bonded Turntrans-56.4-9.9179-28.736.2000116.9
15R95.1Very high96.8Very high178 Ų17851.5 Ų51.567%0.67226%0.256SS*.THydrogen-bonded Turntrans-82.6-10.7171.7-64.9-177.8178.3-171.6-0.8114.4N13 Y64N13-R15 PolarHBondContact O-N 3.33Å; N13-R15 WeakPolarHBondContact OD1-CB 3.38Å; N13-R15 PolarHBondContact OD1-N 3.35Å; R15-Y64 HydrophobicContact CB-CD1 4.25Å; R15-Y64 HydrophobicContact CB-CD2 3.93Å; R15-Y64 HydrophobicContact CB-CE1 4.28Å; R15-Y64 HydrophobicContact CB-CE2 3.95Å; R15-Y64 HydrophobicContact CB-CG 4.07Å
16I95.8Very high96.8Very high7 Ų753.1 Ų53.14%0.03627%0.267CS..  trans-88.4107.4-179-57.8173.7000108.3I12 N13 I20 L21 L63 Y64 L68I12-I16 HydrophobicContact CG2-CB 3.78Å; I12-I16 HydrophobicContact CG2-CD1 4.06Å; I12-I16 HydrophobicContact CG2-CG1 4.41Å; I12-I16 HydrophobicContact CG2-CG2 4.15Å; N13-I16 HydrophobicContact CB-CD1 4Å; N13-I16 HydrophobicContact CB-CG1 4.18Å; N13-I16 WeakPolarHBondContact O-CB 3.49Å; N13-I16 WeakPolarHBondContact O-CG1 3.4Å; N13-I16 PolarHBondContact O-N 2.65Å; I16-I20 HydrophobicContact CG2-CB 4.35Å; I16-I20 HydrophobicContact CG2-CG2 4.08Å; I16-L21 HydrophobicContact CG2-CD1 4.28Å; I16-L21 HydrophobicContact CG2-CD2 3.61Å; I16-L21 HydrophobicContact CG2-CG 3.68Å; I16-L63 HydrophobicContact CD1-CB 3.79Å; I16-L63 HydrophobicContact CD1-CD1 4.13Å; I16-L63 HydrophobicContact CG1-CB 4.3Å; I16-L63 HydrophobicContact CG1-CD1 4.42Å; I16-L63 HydrophobicContact CG2-CD1 4.39Å; I16-Y64 HydrophobicContact CD1-CD2 4.37Å; I16-Y64 HydrophobicContact CG1-CD2 3.56Å; I16-Y64 HydrophobicContact CG1-CE2 3.83Å; I16-L68 HydrophobicContact CD1-CD2 3.94Å
17T96.5Very high96.7Very high63 Ų6359.2 Ų59.239%0.38730%0.296SS..  trans-81.6171.8176.470.40000111.7D19 I20 L21T17-D19 WeakPolarHBondContact CB-OD2 3.35Å; T17-D19 PolarHBondContact O-N 2.88Å; T17-D19 PolarHBondContact OG1-N 2.89Å; T17-D19 PolarHBondContact OG1-OD2 2.87Å; T17-I20 PolarHBondContact O-N 2.82Å; T17-I20 PolarHBondContact OG1-N 2.9Å; T17-L21 PolarHBondContact O-N 3.43Å
18A97Very high96.6Very high38 Ų3859.5 Ų59.531%0.31430%0.298SS..Hα-helixtrans-59.4-36.2172.300000111.9L21 Y22 V34 V36A18-L21 PolarHBondContact O-N 2.89Å; A18-Y22 WeakPolarHBondContact O-CB 3.18Å; A18-Y22 PolarHBondContact O-N 2.81Å; A18-V34 HydrophobicContact CB-CG1 4.28Å; A18-V36 HydrophobicContact CB-CG2 3.78Å
19D97.6Very high96.6Very high106 Ų10656.3 Ų56.357%0.56729%0.291SS*.Hα-helixtrans-66.2-43.3-178.7-27.6-85.9000111.2T17 L21 Y22 E23T17-D19 WeakPolarHBondContact CB-OD2 3.35Å; T17-D19 PolarHBondContact O-N 2.88Å; T17-D19 PolarHBondContact OG1-N 2.89Å; T17-D19 PolarHBondContact OG1-OD2 2.87Å; D19-L21 VanDerWaalsContact C-N 3.29Å; D19-L21 PolarHBondContact O-N 2.93Å; D19-Y22 WeakPolarHBondContact O-CB 3.41Å; D19-Y22 PolarHBondContact O-N 3.11Å; D19-Y22 VanDerWaalsContact O-N 3.11Å; D19-E23 PolarHBondContact O-N 3.38Å
20I97.2Very high96.6Very high45 Ų4558.9 Ų58.923%0.23131%0.308CS..Hα-helixtrans-62.2-38.1176.9-67.4171.6000111.2I16 T17 L24 L63 Y64I16-I20 HydrophobicContact CG2-CB 4.35Å; I16-I20 HydrophobicContact CG2-CG2 4.08Å; T17-I20 PolarHBondContact O-N 2.82Å; T17-I20 PolarHBondContact OG1-N 2.9Å; I20-L24 VanDerWaalsContact O-CB 3.3Å; I20-L24 WeakPolarHBondContact O-CB 3.22Å; I20-L24 PolarHBondContact O-N 2.8Å; I20-L24 VanDerWaalsContact O-N 3.13Å; I20-L63 HydrophobicContact CG2-CD1 3.94Å; I20-Y64 HydrophobicContact CD1-CE2 4.15Å; I20-Y64 WeakPolarHBondContact CD1-OH 3.38Å
21L97.9Very high96.6Very high0 Ų059.4 Ų59.40%031%0.31CS..Hα-helixtrans-71.6-38.2173.9-63.8174.9000111.5I12 I16 T17 A18 D19 L24 F25 V34 V36 A41 L68I12-L21 HydrophobicContact CD1-CD1 4.05Å; I16-L21 HydrophobicContact CG2-CD1 4.28Å; I16-L21 HydrophobicContact CG2-CD2 3.61Å; I16-L21 HydrophobicContact CG2-CG 3.68Å; T17-L21 PolarHBondContact O-N 3.43Å; A18-L21 PolarHBondContact O-N 2.89Å; D19-L21 VanDerWaalsContact C-N 3.29Å; D19-L21 PolarHBondContact O-N 2.93Å; L21-L24 PolarHBondContact O-N 3.02Å; L21-F25 HydrophobicContact CB-CD2 4.37Å; L21-F25 HydrophobicContact CD2-CE2 4.17Å; L21-F25 WeakPolarHBondContact O-CD2 3.43Å; L21-F25 PolarHBondContact O-N 3.21Å; L21-V34 HydrophobicContact CB-CG1 4.04Å; L21-V34 HydrophobicContact CD1-CG1 4.09Å; L21-V36 HydrophobicContact CD1-CG2 3.79Å; L21-A41 HydrophobicContact CD1-CB 3.66Å; L21-L68 HydrophobicContact CD2-CD1 4.23Å
22Y98.2Very high96.6Very high99 Ų9960.9 Ų60.939%0.38832%0.315SS..Hα-helixtrans-62.2-51.7177.4-170.2-90.7000111.1A18 D19 L24 F25 L26 L31 V34A18-Y22 WeakPolarHBondContact O-CB 3.18Å; A18-Y22 PolarHBondContact O-N 2.81Å; D19-Y22 WeakPolarHBondContact O-CB 3.41Å; D19-Y22 PolarHBondContact O-N 3.11Å; D19-Y22 VanDerWaalsContact O-N 3.11Å; Y22-L24 VanDerWaalsContact C-N 3.29Å; Y22-L24 PolarHBondContact O-N 2.9Å; Y22-F25 PolarHBondContact O-N 3.02Å; Y22-L26 HydrophobicContact CD1-CD1 3.87Å; Y22-L26 HydrophobicContact CD1-CG 4.21Å; Y22-L26 HydrophobicContact CE1-CD1 3.68Å; Y22-L26 HydrophobicContact CE1-CD2 4.27Å; Y22-L26 HydrophobicContact CE1-CG 4.06Å; Y22-L26 VanDerWaalsContact O-CG 3.32Å; Y22-L26 WeakPolarHBondContact O-CG 3.49Å; Y22-L26 PolarHBondContact O-N 3.37Å; Y22-L31 HydrophobicContact CD2-CB 4.13Å; Y22-L31 HydrophobicContact CD2-CD1 3.51Å; Y22-L31 HydrophobicContact CD2-CG 4.48Å; Y22-L31 HydrophobicContact CE2-CB 3.62Å; Y22-L31 HydrophobicContact CE2-CD1 3.83Å; Y22-L31 HydrophobicContact CE2-CG 4.37Å; Y22-L31 HydrophobicContact CG-CD1 3.89Å; Y22-L31 WeakPolarHBondContact O-CD1 3.3Å; Y22-V34 HydrophobicContact CD2-CG2 4.06Å
23E97.1Very high96.7Very high140 Ų14061.3 Ų61.365%0.65432%0.322SS*.Hα-helixtrans-59.4-36.8174.9-72.3-171.917800113.1D19D19-E23 PolarHBondContact O-N 3.38Å
24L96.9Very high96.8Very high17 Ų1761 Ų619%0.08932%0.322CS..Hα-helixtrans-64.6-58.1174.7175.561.9000111.2I20 L21 Y22 L26 Q27 F58 I61 L63 L68I20-L24 VanDerWaalsContact O-CB 3.3Å; I20-L24 WeakPolarHBondContact O-CB 3.22Å; I20-L24 PolarHBondContact O-N 2.8Å; I20-L24 VanDerWaalsContact O-N 3.13Å; L21-L24 PolarHBondContact O-N 3.02Å; Y22-L24 VanDerWaalsContact C-N 3.29Å; Y22-L24 PolarHBondContact O-N 2.9Å; L24-L26 VanDerWaalsContact C-N 3.33Å; L24-L26 PolarHBondContact O-N 3.13Å; L24-Q27 PolarHBondContact O-N 2.85Å; L24-F58 HydrophobicContact CD1-CD1 3.88Å; L24-F58 HydrophobicContact CD1-CE1 3.4Å; L24-F58 VanDerWaalsContact CD1-CE1 3.4Å; L24-F58 HydrophobicContact CD1-CZ 3.84Å; L24-F58 HydrophobicContact CG-CD1 4.48Å; L24-F58 HydrophobicContact CG-CE1 4.11Å; L24-F58 HydrophobicContact CG-CZ 4.12Å; L24-F58 VanDerWaalsContact O-CZ 3.25Å; L24-F58 WeakPolarHBondContact O-CZ 3.35Å; L24-I61 HydrophobicContact CD1-CD1 3.46Å; L24-I61 VanDerWaalsContact CD1-CD1 3.46Å; L24-I61 HydrophobicContact CD2-CD1 3.97Å; L24-I61 HydrophobicContact CG-CD1 4.36Å; L24-L63 HydrophobicContact CD2-CD1 4.33Å; L24-L68 HydrophobicContact CD2-CD1 4.18Å
25F97.7Very high96.9Very high0 Ų059.1 Ų59.10%031%0.308CS..Hα-helixtrans-75.5-16.6-169.8-74.6-71.6000114.3I7 V9 L21 Y22 Q27 A28 L31 V43 F45 A54 F58 I70I7-F25 HydrophobicContact CD1-CD1 3.57Å; I7-F25 HydrophobicContact CD1-CD2 4.46Å; I7-F25 HydrophobicContact CD1-CE1 3.22Å; I7-F25 HydrophobicContact CD1-CE2 4.19Å; I7-F25 HydrophobicContact CD1-CG 4.2Å; I7-F25 HydrophobicContact CD1-CZ 3.58Å; V9-F25 HydrophobicContact CG2-CE2 3.78Å; V9-F25 HydrophobicContact CG2-CZ 3.71Å; L21-F25 HydrophobicContact CB-CD2 4.37Å; L21-F25 HydrophobicContact CD2-CE2 4.17Å; L21-F25 WeakPolarHBondContact O-CD2 3.43Å; L21-F25 PolarHBondContact O-N 3.21Å; Y22-F25 PolarHBondContact O-N 3.02Å; F25-Q27 PolarHBondContact O-N 3.34Å; F25-Q27 VanDerWaalsContact O-N 3.1Å; F25-A28 WeakPolarHBondContact O-CB 3.21Å; F25-A28 PolarHBondContact O-N 3.49Å; F25-L31 HydrophobicContact CB-CD1 4.14Å; F25-L31 HydrophobicContact CB-CD2 4.2Å; F25-V43 HydrophobicContact CB-CG1 3.97Å; F25-V43 HydrophobicContact CD2-CB 4.42Å; F25-V43 HydrophobicContact CD2-CG1 4.21Å; F25-V43 HydrophobicContact CD2-CG2 3.73Å; F25-V43 HydrophobicContact CE2-CG2 3.95Å; F25-V43 HydrophobicContact CG-CG1 4.12Å; F25-V43 HydrophobicContact CG-CG2 4.41Å; F25-F45 HydrophobicContact CB-CE1 4.4Å; F25-F45 HydrophobicContact CB-CZ 4.12Å; F25-F45 HydrophobicContact CD1-CZ 4.11Å; F25-F45 HydrophobicContact CG-CZ 4.46Å; F25-A54 HydrophobicContact CD1-CB 4.2Å; F25-A54 HydrophobicContact CE1-CB 4.38Å; F25-F58 AromaticContact CD1-CD2 3.65Å; F25-F58 HydrophobicContact CD1-CD2 3.65Å; F25-F58 AromaticContact CD1-CE2 3.49Å; F25-F58 HydrophobicContact CD1-CE2 3.49Å; F25-F58 VanDerWaalsContact CD1-CE2 3.49Å; F25-F58 AromaticContact CE1-CD2 3.46Å; F25-F58 HydrophobicContact CE1-CD2 3.46Å; F25-F58 VanDerWaalsContact CE1-CD2 3.46Å; F25-F58 AromaticContact CE1-CE2 3.83Å; F25-F58 HydrophobicContact CE1-CE2 3.83Å; F25-F58 HydrophobicContact CE1-CG 4.36Å; F25-F58 HydrophobicContact CG-CE2 4.36Å; F25-F58 HydrophobicContact CZ-CD2 4.46Å; F25-I70 HydrophobicContact CE1-CD1 3.93Å; F25-I70 HydrophobicContact CE1-CG2 4.37Å; F25-I70 HydrophobicContact CZ-CD1 3.63Å; F25-I70 HydrophobicContact CZ-CG1 4.02Å; F25-I70 HydrophobicContact CZ-CG2 4.5Å
26L97.3Very high96.9Very high80 Ų8053.2 Ų53.242%0.41929%0.291SS..G310 helixtrans-52.8-28.1168.2-85.2175.6000113.4Y22 L24 A28 G29 L31Y22-L26 HydrophobicContact CD1-CD1 3.87Å; Y22-L26 HydrophobicContact CD1-CG 4.21Å; Y22-L26 HydrophobicContact CE1-CD1 3.68Å; Y22-L26 HydrophobicContact CE1-CD2 4.27Å; Y22-L26 HydrophobicContact CE1-CG 4.06Å; Y22-L26 VanDerWaalsContact O-CG 3.32Å; Y22-L26 WeakPolarHBondContact O-CG 3.49Å; Y22-L26 PolarHBondContact O-N 3.37Å; L24-L26 VanDerWaalsContact C-N 3.33Å; L24-L26 PolarHBondContact O-N 3.13Å; L26-A28 PolarHBondContact O-N 3.32Å; L26-G29 PolarHBondContact O-N 2.95Å; L26-L31 HydrophobicContact CD2-CD1 4.34Å; L26-L31 HydrophobicContact CD2-CG 4.29Å; L26-L31 HydrophobicContact CG-CD1 4.12Å
27Q94.9Very high96.8Very high130 Ų13057.9 Ų57.961%0.60731%0.311SS*.G310 helixtrans-71-11.1176.8-59.5170.160.100113.4L24 F25 F58L24-Q27 PolarHBondContact O-N 2.85Å; F25-Q27 PolarHBondContact O-N 3.34Å; F25-Q27 VanDerWaalsContact O-N 3.1Å; Q27-F58 HydrophobicContact CB-CZ 4.16Å
28A95.7Very high96.6Very high6 Ų661.9 Ų61.95%0.0533%0.33CS..G310 helixtrans-101.7-10.6174.400000114.3F25 L26 F45 S50 Y53 A54 L57 F58F25-A28 WeakPolarHBondContact O-CB 3.21Å; F25-A28 PolarHBondContact O-N 3.49Å; L26-A28 PolarHBondContact O-N 3.32Å; A28-F45 HydrophobicContact CB-CE1 3.92Å; A28-F45 HydrophobicContact CB-CZ 4.06Å; A28-S50 WeakPolarHBondContact O-CB 3.47Å; A28-S50 PolarHBondContact O-OG 3.1Å; A28-Y53 HydrophobicContact CB-CD1 4.09Å; A28-Y53 HydrophobicContact CB-CE1 4.4Å; A28-A54 HydrophobicContact CB-CB 3.61Å; A28-L57 HydrophobicContact CB-CD2 4.11Å; A28-F58 HydrophobicContact CB-CE2 3.94Å
29G96.4Very high96.4Very high18 Ų1864.3 Ų64.319%0.18634%0.342CS..SBendtrans147.3179176.900000113.8L26L26-G29 PolarHBondContact O-N 2.95Å
30P97.3Very high96.3Very high54 Ų5462 Ų6235%0.35133%0.326SS..  trans-64.5143.3179.1-17.931.8000112F45 E46P30-F45 CarbonylContact O-C 3.59Å; P30-F45 VanDerWaalsContact O-CA 3.23Å; P30-F45 WeakPolarHBondContact O-CA 3.34Å; P30-F45 WeakPolarHBondContact O-CD1 3.47Å; P30-E46 HydrophobicContact CB-CB 4.01Å; P30-E46 HydrophobicContact CB-CG 3.79Å; P30-E46 VanDerWaalsContact CB-OE2 3.29Å; P30-E46 WeakPolarHBondContact CB-OE2 3.29Å; P30-E46 PolarHBondContact O-N 2.71Å
31L97.5Very high96.4Very high12 Ų1259.8 Ų59.86%0.06332%0.315CS..EExtended strand (participates in β ladder)trans-113.3123.7-174.9-68.3-178.3000112Y22 F25 L26 G33 V43 T44 F45Y22-L31 HydrophobicContact CD2-CB 4.13Å; Y22-L31 HydrophobicContact CD2-CD1 3.51Å; Y22-L31 HydrophobicContact CD2-CG 4.48Å; Y22-L31 HydrophobicContact CE2-CB 3.62Å; Y22-L31 HydrophobicContact CE2-CD1 3.83Å; Y22-L31 HydrophobicContact CE2-CG 4.37Å; Y22-L31 HydrophobicContact CG-CD1 3.89Å; Y22-L31 WeakPolarHBondContact O-CD1 3.3Å; F25-L31 HydrophobicContact CB-CD1 4.14Å; F25-L31 HydrophobicContact CB-CD2 4.2Å; L26-L31 HydrophobicContact CD2-CD1 4.34Å; L26-L31 HydrophobicContact CD2-CG 4.29Å; L26-L31 HydrophobicContact CG-CD1 4.12Å; L31-G33 VanDerWaalsContact C-N 3.34Å; L31-V43 HydrophobicContact CD1-CG1 4.46Å; L31-V43 HydrophobicContact CD2-CG1 3.49Å; L31-V43 VanDerWaalsContact CD2-CG1 3.49Å; L31-T44 CarbonylContact C-O 3.54Å; L31-F45 HydrophobicContact CD2-CD1 3.49Å; L31-F45 VanDerWaalsContact CD2-CD1 3.49Å; L31-F45 HydrophobicContact CD2-CE1 3.48Å; L31-F45 VanDerWaalsContact CD2-CE1 3.48Å; L31-F45 HydrophobicContact CD2-CG 4.07Å; L31-F45 HydrophobicContact CD2-CZ 4.07Å
32E97Very high96.3Very high113 Ų11362.2 Ų62.253%0.52833%0.326SS..EExtended strand (participates in β ladder)trans-71.2-32.2165.7-176.3-178.4132.700110.8R5 T44R5-E32 IonicContact CZ-OE2 2.71Å; R5-E32 IonicContact NH1-OE2 3.71Å; R5-E32 PolarHBondContact NH1-OE2 3.24Å; R5-E32 IonicContact NH2-OE2 2.74Å; R5-E32 PolarHBondContact NH2-OE2 3.36Å; E32-T44 HydrophobicContact CB-CG2 4.03Å; E32-T44 HydrophobicContact CG-CG2 4.48Å; E32-T44 PolarHBondContact N-O 3.36Å
33G96.8Very high96.3Very high22 Ų2257.5 Ų57.523%0.22731%0.307CS..EExtended strand (participates in β ladder)trans161.3175.117100000115.8L31 T44L31-G33 VanDerWaalsContact C-N 3.34Å; G33-T44 PolarHBondContact N-O 2.8Å; G33-T44 PolarHBondContact O-N 2.68Å
34V97.7Very high96.3Very high30 Ų3051.9 Ų51.918%0.18228%0.283CS..EExtended strand (participates in β ladder)trans-124.8134.3179.9178.80000110A18 L21 Y22 V36 F42 V43A18-V34 HydrophobicContact CB-CG1 4.28Å; L21-V34 HydrophobicContact CB-CG1 4.04Å; L21-V34 HydrophobicContact CD1-CG1 4.09Å; Y22-V34 HydrophobicContact CD2-CG2 4.06Å; V34-V36 HydrophobicContact CG1-CG2 3.92Å; V34-F42 WeakPolarHBondContact CA-O 3.41Å; V34-V43 HydrophobicContact CG1-CG2 4.25Å; V34-V43 HydrophobicContact CG2-CB 4.48Å; V34-V43 HydrophobicContact CG2-CG1 4.08Å; V34-V43 HydrophobicContact CG2-CG2 4.11Å
35T96.5Very high96.4Very high84 Ų8451.1 Ų51.152%0.51528%0.279SS..EExtended strand (participates in β ladder)trans-122.2108.8173.7-600000109.7A41 F42T35-A41 CarbonylContact O-C 3.57Å; T35-A41 WeakPolarHBondContact O-CA 3.41Å; T35-A41 WeakPolarHBondContact O-CB 3.32Å; T35-F42 PolarHBondContact N-O 3.13Å; T35-F42 PolarHBondContact O-N 2.94Å
36V96.1Very high96.4Very high54 Ų5456.6 Ų56.633%0.32730%0.304SS..EExtended strand (participates in β ladder)trans-93.4145.7179-174.90000111.3A18 L21 V34 A41A18-V36 HydrophobicContact CB-CG2 3.78Å; L21-V36 HydrophobicContact CD1-CG2 3.79Å; V34-V36 HydrophobicContact CG1-CG2 3.92Å; V36-A41 HydrophobicContact CB-CB 4.43Å; V36-A41 HydrophobicContact CG2-CB 4.09Å
37K94.2Very high96.3Very high104 Ų10457.4 Ų57.445%0.45231%0.309SS..  trans-135.6172.6169.1-60.1178.7175.2-173.70108.8T39 F40K37-T39 PolarHBondContact O-N 3.33Å; K37-F40 CarbonylContact C-O 3.45Å; K37-F40 WeakPolarHBondContact CA-O 3.35Å; K37-F40 HydrophobicContact CB-CD1 4.35Å; K37-F40 HydrophobicContact CB-CE1 4.23Å; K37-F40 HydrophobicContact CB-CZ 4.47Å; K37-F40 WeakPolarHBondContact CB-O 3.44Å; K37-F40 HydrophobicContact CD-CE1 4.07Å; K37-F40 HydrophobicContact CD-CE2 3.81Å; K37-F40 HydrophobicContact CD-CZ 3.54Å; K37-F40 PolarHBondContact N-O 2.89Å; K37-F40 PolarHBondContact O-N 3.09Å
38D91.4Very high96.4Very high147 Ų14754.8 Ų54.879%0.78630%0.297SS*.SBendtrans-51.4-32.8-165.3-44-56.2000116
39T92.7Very high96.3Very high90 Ų9059.8 Ų59.855%0.55232%0.319SS*.SBendtrans-133.4-2.9-176.857.10000114.3N11 I12 K37N11-T39 PolarHBondContact N-O 2.94Å; I12-T39 PolarHBondContact N-O 2.88Å; K37-T39 PolarHBondContact O-N 3.33Å
40F96.9Very high96.3Very high56 Ų5659.5 Ų59.525%0.24631%0.314CS..EExtended strand (participates in β ladder)trans-156.4158.1-175.969.6-79.5000112.3Y8 V9 K37 F42Y8-F40 HydrophobicContact CD2-CD2 4.08Å; Y8-F40 HydrophobicContact CE2-CB 3.64Å; Y8-F40 AromaticContact CE2-CD2 3.56Å; Y8-F40 HydrophobicContact CE2-CD2 3.56Å; Y8-F40 HydrophobicContact CE2-CE2 4.39Å; Y8-F40 AromaticContact CE2-CG 3.83Å; Y8-F40 HydrophobicContact CE2-CG 3.83Å; V9-F40 CarbonylContact O-C 3.56Å; V9-F40 WeakPolarHBondContact O-CA 3.27Å; V9-F40 WeakPolarHBondContact O-CB 3.17Å; K37-F40 CarbonylContact C-O 3.45Å; K37-F40 WeakPolarHBondContact CA-O 3.35Å; K37-F40 HydrophobicContact CB-CD1 4.35Å; K37-F40 HydrophobicContact CB-CE1 4.23Å; K37-F40 HydrophobicContact CB-CZ 4.47Å; K37-F40 WeakPolarHBondContact CB-O 3.44Å; K37-F40 HydrophobicContact CD-CE1 4.07Å; K37-F40 HydrophobicContact CD-CE2 3.81Å; K37-F40 HydrophobicContact CD-CZ 3.54Å; K37-F40 PolarHBondContact N-O 2.89Å; K37-F40 PolarHBondContact O-N 3.09Å; F40-F42 HydrophobicContact CD2-CE2 4.21Å; F40-F42 HydrophobicContact CD2-CZ 4.34Å; F40-F42 AromaticContact CE2-CE2 3.73Å; F40-F42 HydrophobicContact CE2-CE2 3.73Å; F40-F42 AromaticContact CE2-CZ 3.98Å; F40-F42 HydrophobicContact CE2-CZ 3.98Å
41A97.5Very high96.2Very high0 Ų057 Ų570%030%0.298CS..EExtended strand (participates in β ladder)trans-134.8161.7176.800000111.4V9 I12 L21 T35 V36V9-A41 HydrophobicContact CB-CB 4.46Å; V9-A41 PolarHBondContact N-O 2.85Å; V9-A41 PolarHBondContact O-N 3.49Å; I12-A41 HydrophobicContact CD1-CB 3.41Å; I12-A41 VanDerWaalsContact CD1-CB 3.41Å; I12-A41 VanDerWaalsContact CD1-N 3.32Å; L21-A41 HydrophobicContact CD1-CB 3.66Å; T35-A41 CarbonylContact O-C 3.57Å; T35-A41 WeakPolarHBondContact O-CA 3.41Å; T35-A41 WeakPolarHBondContact O-CB 3.32Å; V36-A41 HydrophobicContact CB-CB 4.43Å; V36-A41 HydrophobicContact CG2-CB 4.09Å
42F97.5Very high96.1Very high51 Ų5157.7 Ų57.722%0.22430%0.303CS..EExtended strand (participates in β ladder)trans-113.5136.2164.4-65.7-69.3000109.1I7 Y8 V34 T35 F40I7-F42 WeakPolarHBondContact O-CA 3.39Å; Y8-F42 AromaticContact CD2-CE1 3.94Å; Y8-F42 HydrophobicContact CD2-CE1 3.94Å; Y8-F42 HydrophobicContact CD2-CZ 4.35Å; V34-F42 WeakPolarHBondContact CA-O 3.41Å; T35-F42 PolarHBondContact N-O 3.13Å; T35-F42 PolarHBondContact O-N 2.94Å; F40-F42 HydrophobicContact CD2-CE2 4.21Å; F40-F42 HydrophobicContact CD2-CZ 4.34Å; F40-F42 AromaticContact CE2-CE2 3.73Å; F40-F42 HydrophobicContact CE2-CE2 3.73Å; F40-F42 AromaticContact CE2-CZ 3.98Å; F40-F42 HydrophobicContact CE2-CZ 3.98Å
43V97.7Very high96Very high0 Ų056.6 Ų56.60%030%0.295CS..EExtended strand (participates in β ladder)trans-121.2130.7173.7-178.90000107C6 I7 V9 F25 L31 V34 F45C6-V43 VanDerWaalsContact CA-O 3.29Å; C6-V43 WeakPolarHBondContact CA-O 3.15Å; C6-V43 PolarHBondContact SG-O 2.88Å; C6-V43 VanDerWaalsContact SG-O 3.32Å; I7-V43 HydrophobicContact CD1-CB 3.96Å; I7-V43 HydrophobicContact CD1-CG1 4.47Å; I7-V43 HydrophobicContact CD1-CG2 4.34Å; I7-V43 HydrophobicContact CG1-CB 3.66Å; I7-V43 HydrophobicContact CG1-CG1 4.47Å; I7-V43 HydrophobicContact CG1-CG2 4.33Å; I7-V43 PolarHBondContact N-O 2.72Å; I7-V43 PolarHBondContact O-N 3.42Å; I7-V43 VanDerWaalsContact O-N 3.13Å; V9-V43 HydrophobicContact CG2-CG2 4.07Å; F25-V43 HydrophobicContact CB-CG1 3.97Å; F25-V43 HydrophobicContact CD2-CB 4.42Å; F25-V43 HydrophobicContact CD2-CG1 4.21Å; F25-V43 HydrophobicContact CD2-CG2 3.73Å; F25-V43 HydrophobicContact CE2-CG2 3.95Å; F25-V43 HydrophobicContact CG-CG1 4.12Å; F25-V43 HydrophobicContact CG-CG2 4.41Å; L31-V43 HydrophobicContact CD1-CG1 4.46Å; L31-V43 HydrophobicContact CD2-CG1 3.49Å; L31-V43 VanDerWaalsContact CD2-CG1 3.49Å; V34-V43 HydrophobicContact CG1-CG2 4.25Å; V34-V43 HydrophobicContact CG2-CB 4.48Å; V34-V43 HydrophobicContact CG2-CG1 4.08Å; V34-V43 HydrophobicContact CG2-CG2 4.11Å; V43-F45 HydrophobicContact CG1-CE2 4.39Å; V43-F45 HydrophobicContact CG1-CZ 4.44Å
44T97.6Very high96Very high22 Ų2255.5 Ų55.514%0.13528%0.284CS..EExtended strand (participates in β ladder)trans-117.1123.1-178.1-50.40000108.9R5 L31 E32 G33R5-T44 HydrophobicContact CB-CG2 4.43Å; R5-T44 WeakPolarHBondContact O-CA 3.47Å; L31-T44 CarbonylContact C-O 3.54Å; E32-T44 HydrophobicContact CB-CG2 4.03Å; E32-T44 HydrophobicContact CG-CG2 4.48Å; E32-T44 PolarHBondContact N-O 3.36Å; G33-T44 PolarHBondContact N-O 2.8Å; G33-T44 PolarHBondContact O-N 2.68Å
45F98Very high95.9Very high0 Ų054.4 Ų54.40%028%0.277CS..EExtended strand (participates in β ladder)trans-89.2157176-67.2-85.5000110.8R5 I7 F25 A28 P30 L31 V43 D47 S50 V51 A54R5-F45 WeakPolarHBondContact CB-O 3.36Å; R5-F45 PolarHBondContact NH1-O 3.22Å; R5-F45 PolarHBondContact O-N 2.84Å; I7-F45 HydrophobicContact CD1-CE2 3.95Å; I7-F45 HydrophobicContact CD1-CZ 4.35Å; I7-F45 HydrophobicContact CG1-CE2 4.07Å; I7-F45 HydrophobicContact CG2-CE2 4.4Å; F25-F45 HydrophobicContact CB-CE1 4.4Å; F25-F45 HydrophobicContact CB-CZ 4.12Å; F25-F45 HydrophobicContact CD1-CZ 4.11Å; F25-F45 HydrophobicContact CG-CZ 4.46Å; A28-F45 HydrophobicContact CB-CE1 3.92Å; A28-F45 HydrophobicContact CB-CZ 4.06Å; P30-F45 CarbonylContact O-C 3.59Å; P30-F45 VanDerWaalsContact O-CA 3.23Å; P30-F45 WeakPolarHBondContact O-CA 3.34Å; P30-F45 WeakPolarHBondContact O-CD1 3.47Å; L31-F45 HydrophobicContact CD2-CD1 3.49Å; L31-F45 VanDerWaalsContact CD2-CD1 3.49Å; L31-F45 HydrophobicContact CD2-CE1 3.48Å; L31-F45 VanDerWaalsContact CD2-CE1 3.48Å; L31-F45 HydrophobicContact CD2-CG 4.07Å; L31-F45 HydrophobicContact CD2-CZ 4.07Å; V43-F45 HydrophobicContact CG1-CE2 4.39Å; V43-F45 HydrophobicContact CG1-CZ 4.44Å; F45-D47 VanDerWaalsContact C-N 3.32Å; F45-D47 VanDerWaalsContact CB-O 3.23Å; F45-D47 WeakPolarHBondContact CB-O 3.29Å; F45-S50 VanDerWaalsContact CD1-CB 3.42Å; F45-V51 HydrophobicContact CD2-CG2 4Å; F45-A54 HydrophobicContact CE2-CB 3.93Å; F45-A54 HydrophobicContact CZ-CB 3.62Å
46E97.1Very high95.7Very high116 Ų11651 Ų5154%0.54226%0.257SS..SBendtrans-66.7-37.8168.9-62.1-174.8167.400111.1R5 P30R5-E46 WeakPolarHBondContact CD-O 3.42Å; R5-E46 PolarHBondContact NH1-O 3.29Å; P30-E46 HydrophobicContact CB-CB 4.01Å; P30-E46 HydrophobicContact CB-CG 3.79Å; P30-E46 VanDerWaalsContact CB-OE2 3.29Å; P30-E46 WeakPolarHBondContact CB-OE2 3.29Å; P30-E46 PolarHBondContact O-N 2.71Å
47D96.3Very high95.6Very high96 Ų9650 Ų5051%0.51325%0.25SC..SBendtrans-102147.5178.7-71.2-51.1000113.1F45F45-D47 VanDerWaalsContact C-N 3.32Å; F45-D47 VanDerWaalsContact CB-O 3.23Å; F45-D47 WeakPolarHBondContact CB-O 3.29Å
48E95.7Very high95.7Very high76 Ų7645.6 Ų45.636%0.35523%0.23SC..SBendtrans-74.2-36.1174.442.9172.1-157.200113.3R5 S50 V51 P52 K77 F78R5-E48 HydrophobicContact CG-CB 3.89Å; E48-S50 PolarHBondContact O-N 2.91Å; E48-S50 VanDerWaalsContact O-N 3.16Å; E48-V51 WeakPolarHBondContact O-CB 3.25Å; E48-V51 PolarHBondContact O-N 2.83Å; E48-P52 WeakPolarHBondContact O-CD 3.42Å; E48-K77 VanDerWaalsContact CD-CE 3.5Å; E48-K77 IonicContact OE1-NZ 2.73Å; E48-K77 PolarHBondContact OE1-NZ 2.71Å; E48-K77 WeakPolarHBondContact OE2-CE 3.32Å; E48-K77 IonicContact OE2-NZ 3.94Å; E48-K77 PolarHBondContact OE2-NZ 2.74Å; E48-K77 VanDerWaalsContact OE2-NZ 3.13Å; E48-F78 HydrophobicContact CB-CE2 3.89Å; E48-F78 HydrophobicContact CB-CZ 4.01Å; E48-F78 VanDerWaalsContact O-CE2 3.24Å; E48-F78 WeakPolarHBondContact O-CE2 3.23Å; E48-F78 WeakPolarHBondContact O-CZ 3.42Å
49E94.3Very high95.7Very high110 Ų11043 Ų4351%0.51421%0.214SC..THydrogen-bonded Turntrans-70.1-13.2-176.9-57.9-54.2130.600113.7V51 P52 K77E49-V51 VanDerWaalsContact C-N 3.28Å; E49-V51 PolarHBondContact O-N 3.35Å; E49-P52 VanDerWaalsContact O-CD 3.32Å; E49-P52 WeakPolarHBondContact O-CD 3.48Å; E49-P52 WeakPolarHBondContact O-CG 3.47Å; E49-K77 IonicContact OE1-NZ 2.85Å; E49-K77 PolarHBondContact OE1-NZ 3.48Å
50S95.9Very high95.7Very high13 Ų1340.6 Ų40.69%0.09121%0.207CC..Hα-helixtrans-67.7-23.7167.5-750000113.3A28 F45 E48 Y53 A54A28-S50 WeakPolarHBondContact O-CB 3.47Å; A28-S50 PolarHBondContact O-OG 3.1Å; F45-S50 VanDerWaalsContact CD1-CB 3.42Å; E48-S50 PolarHBondContact O-N 2.91Å; E48-S50 VanDerWaalsContact O-N 3.16Å; S50-Y53 PolarHBondContact O-N 2.9Å; S50-A54 WeakPolarHBondContact O-CB 3.25Å; S50-A54 PolarHBondContact O-N 3.21Å
51V96.1Very high95.6Very high0 Ų040 Ų400%021%0.205CC..Hα-helixtrans-63.2-55.1179.1167.30000113.3D4 I7 F45 E48 E49 Y53 C55 P72 F78D4-V51 VanDerWaalsContact O-CG2 3.27Å; D4-V51 WeakPolarHBondContact O-CG2 3.29Å; I7-V51 HydrophobicContact CG2-CB 4.29Å; I7-V51 HydrophobicContact CG2-CG1 3.81Å; I7-V51 HydrophobicContact CG2-CG2 4.23Å; F45-V51 HydrophobicContact CD2-CG2 4Å; E48-V51 WeakPolarHBondContact O-CB 3.25Å; E48-V51 PolarHBondContact O-N 2.83Å; E49-V51 VanDerWaalsContact C-N 3.28Å; E49-V51 PolarHBondContact O-N 3.35Å; V51-Y53 VanDerWaalsContact C-N 3.29Å; V51-Y53 PolarHBondContact O-N 3.3Å; V51-C55 PolarHBondContact O-N 3.37Å; V51-C55 PolarHBondContact O-SG 3.15Å; V51-P72 HydrophobicContact CG1-CB 3.85Å; V51-P72 HydrophobicContact CG1-CG 4.14Å; V51-F78 HydrophobicContact CB-CD2 4.05Å; V51-F78 HydrophobicContact CB-CE2 4.08Å; V51-F78 HydrophobicContact CG1-CB 4.27Å; V51-F78 HydrophobicContact CG1-CD2 3.81Å; V51-F78 HydrophobicContact CG1-CE2 4.35Å; V51-F78 HydrophobicContact CG1-CG 4.18Å
52P95Very high95.5Very high27 Ų2744.2 Ų44.218%0.17523%0.232CC..Hα-helixtrans-67.4-30.4176.528.7-37.7000112.3E48 E49 S56 F78 I83E48-P52 WeakPolarHBondContact O-CD 3.42Å; E49-P52 VanDerWaalsContact O-CD 3.32Å; E49-P52 WeakPolarHBondContact O-CD 3.48Å; E49-P52 WeakPolarHBondContact O-CG 3.47Å; P52-S56 PolarHBondContact O-N 3.14Å; P52-S56 VanDerWaalsContact O-N 3.08Å; P52-S56 PolarHBondContact O-OG 3.03Å; P52-F78 HydrophobicContact CB-CD1 4.01Å; P52-F78 HydrophobicContact CB-CE1 4.3Å; P52-F78 VanDerWaalsContact CD-CE1 3.45Å; P52-F78 HydrophobicContact CG-CD1 3.68Å; P52-F78 HydrophobicContact CG-CE1 3.47Å; P52-F78 VanDerWaalsContact CG-CE1 3.47Å; P52-F78 HydrophobicContact CG-CZ 4.14Å; P52-I83 HydrophobicContact CB-CD1 4.45Å
53Y95.5Very high95.4Very high90 Ų9043.7 Ų43.735%0.35323%0.231SC..Hα-helixtrans-69.2-47.2176.9-179.4-121.8000112.3A28 S50 V51 C55 S56 L57A28-Y53 HydrophobicContact CB-CD1 4.09Å; A28-Y53 HydrophobicContact CB-CE1 4.4Å; S50-Y53 PolarHBondContact O-N 2.9Å; V51-Y53 VanDerWaalsContact C-N 3.29Å; V51-Y53 PolarHBondContact O-N 3.3Å; Y53-C55 VanDerWaalsContact C-N 3.29Å; Y53-C55 PolarHBondContact O-N 2.84Å; Y53-S56 PolarHBondContact O-N 3.18Å; Y53-S56 PolarHBondContact O-OG 2.98Å; Y53-L57 HydrophobicContact CE1-CD2 4.12Å; Y53-L57 HydrophobicContact CE2-CB 4.49Å; Y53-L57 VanDerWaalsContact O-CB 3.28Å; Y53-L57 WeakPolarHBondContact O-CB 3.45Å; Y53-L57 PolarHBondContact O-N 2.8Å
54A96.3Very high95.3Very high0 Ų049.7 Ų49.70%025%0.254CS..Hα-helixtrans-56.1-44.5174.500000111.7I7 F25 A28 F45 S50 S56 L57 F58I7-A54 HydrophobicContact CD1-CB 4.37Å; F25-A54 HydrophobicContact CD1-CB 4.2Å; F25-A54 HydrophobicContact CE1-CB 4.38Å; A28-A54 HydrophobicContact CB-CB 3.61Å; F45-A54 HydrophobicContact CE2-CB 3.93Å; F45-A54 HydrophobicContact CZ-CB 3.62Å; S50-A54 WeakPolarHBondContact O-CB 3.25Å; S50-A54 PolarHBondContact O-N 3.21Å; A54-S56 VanDerWaalsContact C-N 3.32Å; A54-S56 PolarHBondContact O-N 2.65Å; A54-L57 PolarHBondContact O-N 2.73Å; A54-F58 HydrophobicContact CB-CD2 4.35Å; A54-F58 WeakPolarHBondContact O-CB 3.27Å; A54-F58 WeakPolarHBondContact O-CD2 3.34Å; A54-F58 PolarHBondContact O-N 2.85Å; A54-F58 VanDerWaalsContact O-N 3.08Å
55C95.3Very high95.2Very high6 Ų652.4 Ų52.44%0.04129%0.286CS..Hα-helixtrans-64.4-33.5176.6-63.20000112.7V51 Y53 E59 I83V51-C55 PolarHBondContact O-N 3.37Å; V51-C55 PolarHBondContact O-SG 3.15Å; Y53-C55 VanDerWaalsContact C-N 3.29Å; Y53-C55 PolarHBondContact O-N 2.84Å; C55-E59 PolarHBondContact O-N 3.23Å; C55-I83 HydrophobicContact CB-CD1 3.51Å; C55-I83 HydrophobicContact CB-CG2 4.26Å
56S93.2Very high95.1Very high12 Ų1254 Ų548%0.08430%0.296CS..Hα-helixtrans-81.3-29.5179.371.50000114.2P52 Y53 A54 R84 V86P52-S56 PolarHBondContact O-N 3.14Å; P52-S56 VanDerWaalsContact O-N 3.08Å; P52-S56 PolarHBondContact O-OG 3.03Å; Y53-S56 PolarHBondContact O-N 3.18Å; Y53-S56 PolarHBondContact O-OG 2.98Å; A54-S56 VanDerWaalsContact C-N 3.32Å; A54-S56 PolarHBondContact O-N 2.65Å; S56-R84 VanDerWaalsContact CB-O 3.22Å; S56-R84 WeakPolarHBondContact CB-O 3.13Å; S56-V86 PolarHBondContact O-N 3.16Å
57L94.4Very high95Very high35 Ų3553.6 Ų53.618%0.18329%0.294CS..Hα-helixtrans-77-36178.7165.362.5000112.5A28 Y53 A54 Y91A28-L57 HydrophobicContact CB-CD2 4.11Å; Y53-L57 HydrophobicContact CE1-CD2 4.12Å; Y53-L57 HydrophobicContact CE2-CB 4.49Å; Y53-L57 VanDerWaalsContact O-CB 3.28Å; Y53-L57 WeakPolarHBondContact O-CB 3.45Å; Y53-L57 PolarHBondContact O-N 2.8Å; A54-L57 PolarHBondContact O-N 2.73Å; L57-Y91 HydrophobicContact CD1-CE1 4.45Å; L57-Y91 HydrophobicContact CD1-CE2 3.89Å; L57-Y91 VanDerWaalsContact CD1-OH 3.24Å; L57-Y91 WeakPolarHBondContact CD1-OH 3.43Å
58F94.9Very high95Very high10 Ų1049.1 Ų49.14%0.04427%0.27CS..SBendtrans-111.87.1-171.5-58.6-56.6000115.1L24 F25 Q27 A28 A54 G60 I61 I70L24-F58 HydrophobicContact CD1-CD1 3.88Å; L24-F58 HydrophobicContact CD1-CE1 3.4Å; L24-F58 VanDerWaalsContact CD1-CE1 3.4Å; L24-F58 HydrophobicContact CD1-CZ 3.84Å; L24-F58 HydrophobicContact CG-CD1 4.48Å; L24-F58 HydrophobicContact CG-CE1 4.11Å; L24-F58 HydrophobicContact CG-CZ 4.12Å; L24-F58 VanDerWaalsContact O-CZ 3.25Å; L24-F58 WeakPolarHBondContact O-CZ 3.35Å; F25-F58 AromaticContact CD1-CD2 3.65Å; F25-F58 HydrophobicContact CD1-CD2 3.65Å; F25-F58 AromaticContact CD1-CE2 3.49Å; F25-F58 HydrophobicContact CD1-CE2 3.49Å; F25-F58 VanDerWaalsContact CD1-CE2 3.49Å; F25-F58 AromaticContact CE1-CD2 3.46Å; F25-F58 HydrophobicContact CE1-CD2 3.46Å; F25-F58 VanDerWaalsContact CE1-CD2 3.46Å; F25-F58 AromaticContact CE1-CE2 3.83Å; F25-F58 HydrophobicContact CE1-CE2 3.83Å; F25-F58 HydrophobicContact CE1-CG 4.36Å; F25-F58 HydrophobicContact CG-CE2 4.36Å; F25-F58 HydrophobicContact CZ-CD2 4.46Å; Q27-F58 HydrophobicContact CB-CZ 4.16Å; A28-F58 HydrophobicContact CB-CE2 3.94Å; A54-F58 HydrophobicContact CB-CD2 4.35Å; A54-F58 WeakPolarHBondContact O-CB 3.27Å; A54-F58 WeakPolarHBondContact O-CD2 3.34Å; A54-F58 PolarHBondContact O-N 2.85Å; A54-F58 VanDerWaalsContact O-N 3.08Å; F58-G60 PolarHBondContact O-N 3.46Å; F58-I61 HydrophobicContact CB-CB 4.43Å; F58-I61 HydrophobicContact CB-CG2 4.08Å; F58-I61 HydrophobicContact CD1-CD1 3.99Å; F58-I61 WeakPolarHBondContact O-CB 3.24Å; F58-I61 VanDerWaalsContact O-CG2 3.29Å; F58-I61 WeakPolarHBondContact O-CG2 3.47Å; F58-I61 PolarHBondContact O-N 3.44Å; F58-I70 HydrophobicContact CB-CD1 3.38Å; F58-I70 HydrophobicContact CG-CD1 4.33Å
59E91.9Very high95Very high94 Ų9453.6 Ų53.644%0.43928%0.284SS..THydrogen-bonded Turntrans-57.4121.5173.9-174.480.8146.500110.1C55 R71C55-E59 PolarHBondContact O-N 3.23Å; E59-R71 IonicContact OE1-CZ 3.17Å; E59-R71 IonicContact OE1-NH2 2.68Å; E59-R71 PolarHBondContact OE1-NH2 2.86Å; E59-R71 IonicContact OE2-CZ 2.72Å; E59-R71 IonicContact OE2-NH2 3.84Å; E59-R71 PolarHBondContact OE2-NH2 3.3Å
60G92.2Very high95.1Very high39 Ų3948.4 Ų48.440%0.40226%0.26SS..THydrogen-bonded Turntrans82.310-176.400000115.8F58F58-G60 PolarHBondContact O-N 3.46Å
61I95.1Very high95.1Very high42 Ų4254 Ų5422%0.21528%0.279CS..  trans-65.2136.7175.6-164.7171.3000111.6L24 F58 E67 L68 I70L24-I61 HydrophobicContact CD1-CD1 3.46Å; L24-I61 VanDerWaalsContact CD1-CD1 3.46Å; L24-I61 HydrophobicContact CD2-CD1 3.97Å; L24-I61 HydrophobicContact CG-CD1 4.36Å; F58-I61 HydrophobicContact CB-CB 4.43Å; F58-I61 HydrophobicContact CB-CG2 4.08Å; F58-I61 HydrophobicContact CD1-CD1 3.99Å; F58-I61 WeakPolarHBondContact O-CB 3.24Å; F58-I61 VanDerWaalsContact O-CG2 3.29Å; F58-I61 WeakPolarHBondContact O-CG2 3.47Å; F58-I61 PolarHBondContact O-N 3.44Å; I61-E67 CarbonylContact O-C 3.53Å; I61-E67 WeakPolarHBondContact O-CA 3.21Å; I61-L68 HydrophobicContact CG2-CB 3.94Å; I61-L68 HydrophobicContact CG2-CD1 4.11Å; I61-L68 HydrophobicContact CG2-CG 4.26Å; I61-L68 PolarHBondContact O-N 3.08Å; I61-I70 HydrophobicContact CG2-CD1 3.94Å
62T95.9Very high95.1Very high90 Ų9054.6 Ų54.655%0.55228%0.283SS*.EExtended strand (participates in β ladder)trans-115.3129.2177.148.70000111.3T66 E67T62-T66 WeakPolarHBondContact CA-O 3.19Å; T62-E67 HydrophobicContact CG2-CB 3.9Å; T62-E67 HydrophobicContact CG2-CG 4.24Å
63L95.4Very high95.1Very high39 Ų3957.2 Ų57.220%0.20429%0.289CS..EExtended strand (participates in β ladder)trans-123.5136.3171.2-65.4-174.2000108.9I16 I20 L24 G65 T66 L68I16-L63 HydrophobicContact CD1-CB 3.79Å; I16-L63 HydrophobicContact CD1-CD1 4.13Å; I16-L63 HydrophobicContact CG1-CB 4.3Å; I16-L63 HydrophobicContact CG1-CD1 4.42Å; I16-L63 HydrophobicContact CG2-CD1 4.39Å; I20-L63 HydrophobicContact CG2-CD1 3.94Å; L24-L63 HydrophobicContact CD2-CD1 4.33Å; L63-G65 PolarHBondContact O-N 3.46Å; L63-T66 PolarHBondContact N-O 3.49Å; L63-T66 PolarHBondContact O-N 3.34Å; L63-T66 VanDerWaalsContact O-O 3.1Å; L63-T66 PolarHBondContact O-OG1 3.43Å; L63-L68 HydrophobicContact CD1-CD1 4.01Å; L63-L68 HydrophobicContact CG-CD1 4.37Å
64Y95.9Very high95.1Very high127 Ų12760.3 Ų60.350%0.49831%0.307SS..THydrogen-bonded Turntrans48.430.2-177.5-56.9-75.7000115.3R15 I16 I20 T66R15-Y64 HydrophobicContact CB-CD1 4.25Å; R15-Y64 HydrophobicContact CB-CD2 3.93Å; R15-Y64 HydrophobicContact CB-CE1 4.28Å; R15-Y64 HydrophobicContact CB-CE2 3.95Å; R15-Y64 HydrophobicContact CB-CG 4.07Å; I16-Y64 HydrophobicContact CD1-CD2 4.37Å; I16-Y64 HydrophobicContact CG1-CD2 3.56Å; I16-Y64 HydrophobicContact CG1-CE2 3.83Å; I20-Y64 HydrophobicContact CD1-CE2 4.15Å; I20-Y64 WeakPolarHBondContact CD1-OH 3.38Å; Y64-T66 VanDerWaalsContact C-N 3.35Å
65G94.9Very high94.9Very high78 Ų7867.2 Ų67.280%0.80434%0.344SS*.THydrogen-bonded Turntrans82.43-17800000115.5L63L63-G65 PolarHBondContact O-N 3.46Å
66T94.8Very high94.7Very high35 Ų3567.5 Ų67.522%0.21535%0.346CS..EExtended strand (participates in β ladder)trans-110131.4174.447.80000111.2N13 T62 L63 Y64N13-T66 HydrophobicContact CB-CG2 4.26Å; N13-T66 WeakPolarHBondContact CB-OG1 3.19Å; T62-T66 WeakPolarHBondContact CA-O 3.19Å; L63-T66 PolarHBondContact N-O 3.49Å; L63-T66 PolarHBondContact O-N 3.34Å; L63-T66 VanDerWaalsContact O-O 3.1Å; L63-T66 PolarHBondContact O-OG1 3.43Å; Y64-T66 VanDerWaalsContact C-N 3.35Å
67E96.3Very high94.7Very high107 Ų10771.7 Ų71.750%0.536%0.362SS..EExtended strand (participates in β ladder)trans-77.7127174.6-167.9-171.7146.100110.9N11 I61 T62N11-E67 PolarHBondContact ND2-O 2.88Å; I61-E67 CarbonylContact O-C 3.53Å; I61-E67 WeakPolarHBondContact O-CA 3.21Å; T62-E67 HydrophobicContact CG2-CB 3.9Å; T62-E67 HydrophobicContact CG2-CG 4.24Å
68L96.8Very high94.6Very high1 Ų170.3 Ų70.31%0.00536%0.355CS..  trans-80.5130.8-179.9-65.7-174.8000111.4V9 I12 I16 L21 L24 I61 L63 I70V9-L68 HydrophobicContact CG1-CB 4.29Å; V9-L68 HydrophobicContact CG1-CD1 4.11Å; V9-L68 HydrophobicContact CG1-CD2 4.27Å; V9-L68 HydrophobicContact CG1-CG 4.47Å; I12-L68 HydrophobicContact CG1-CD2 4.2Å; I16-L68 HydrophobicContact CD1-CD2 3.94Å; L21-L68 HydrophobicContact CD2-CD1 4.23Å; L24-L68 HydrophobicContact CD2-CD1 4.18Å; I61-L68 HydrophobicContact CG2-CB 3.94Å; I61-L68 HydrophobicContact CG2-CD1 4.11Å; I61-L68 HydrophobicContact CG2-CG 4.26Å; I61-L68 PolarHBondContact O-N 3.08Å; L63-L68 HydrophobicContact CD1-CD1 4.01Å; L63-L68 HydrophobicContact CG-CD1 4.37Å; L68-I70 HydrophobicContact CB-CD1 4.27Å; L68-I70 HydrophobicContact CB-CG1 4.13Å; L68-I70 PolarHBondContact O-N 3.44Å
69R95.9Very high94.4Very high171 Ų17173.8 Ų73.865%0.64537%0.371SS*.EExtended strand (participates in β ladder)trans-93.187.3177.3-68.1-174.9175.1-173.4-1.4110.4G10 N11G10-R69 PolarHBondContact N-O 3.38Å; G10-R69 PolarHBondContact O-N 3.38Å; N11-R69 HydrophobicContact CB-CG 4.11Å
70I96.2Very high94.2Very high0 Ų076.1 Ų76.10%039%0.387CS..EExtended strand (participates in β ladder)trans-90131.5-177.2-58.9166000109.2I7 Y8 V9 F25 F58 I61 L68I7-I70 HydrophobicContact CD1-CG2 4.09Å; Y8-I70 WeakPolarHBondContact O-CA 3.45Å; V9-I70 HydrophobicContact CG1-CG1 4.24Å; V9-I70 HydrophobicContact CG2-CG1 4.41Å; F25-I70 HydrophobicContact CE1-CD1 3.93Å; F25-I70 HydrophobicContact CE1-CG2 4.37Å; F25-I70 HydrophobicContact CZ-CD1 3.63Å; F25-I70 HydrophobicContact CZ-CG1 4.02Å; F25-I70 HydrophobicContact CZ-CG2 4.5Å; F58-I70 HydrophobicContact CB-CD1 3.38Å; F58-I70 HydrophobicContact CG-CD1 4.33Å; I61-I70 HydrophobicContact CG2-CD1 3.94Å; L68-I70 HydrophobicContact CB-CD1 4.27Å; L68-I70 HydrophobicContact CB-CG1 4.13Å; L68-I70 PolarHBondContact O-N 3.44Å
71R95.8Very high93.9Very high130 Ų13078.8 Ų78.849%0.49139%0.391SS..EExtended strand (participates in β ladder)trans-147.5154.3176.9-65.3-67.5126.6163.1-4.8110I7 Y8 E59I7-R71 CarbonylContact C-O 3.45Å; I7-R71 WeakPolarHBondContact CA-O 3.15Å; I7-R71 WeakPolarHBondContact CB-O 3.23Å; Y8-R71 PolarHBondContact N-O 3Å; Y8-R71 PolarHBondContact O-N 3.38Å; E59-R71 IonicContact OE1-CZ 3.17Å; E59-R71 IonicContact OE1-NH2 2.68Å; E59-R71 PolarHBondContact OE1-NH2 2.86Å; E59-R71 IonicContact OE2-CZ 2.72Å; E59-R71 IonicContact OE2-NH2 3.84Å; E59-R71 PolarHBondContact OE2-NH2 3.3Å
72P96Very high93.3Very high14 Ų1486.4 Ų86.49%0.09142%0.423CS..EExtended strand (participates in β ladder)trans-56.2150.1163.2-22.634.7000111.3V51 F78 I83V51-P72 HydrophobicContact CG1-CB 3.85Å; V51-P72 HydrophobicContact CG1-CG 4.14Å; P72-F78 HydrophobicContact CB-CB 3.88Å; P72-F78 HydrophobicContact CG-CB 3.92Å; P72-I83 HydrophobicContact CG-CD1 3.86Å
73R95.3Very high92.4Very high82 Ų8284.7 Ų84.731%0.30941%0.41SS..PPolyproline II helixtrans-63.3144.7177.1-178.6173.4172.7177.42.1111.1T2 V3 C6 S76T2-R73 PolarHBondContact O-NH1 3.42Å; V3-R73 HydrophobicContact CG1-CB 4.44Å; V3-R73 HydrophobicContact CG1-CG 4.02Å; C6-R73 HydrophobicContact CB-CB 4.1Å; C6-R73 WeakPolarHBondContact O-CB 3.42Å; C6-R73 PolarHBondContact O-N 2.83Å; R73-S76 VanDerWaalsContact O-CB 3.25Å; R73-S76 WeakPolarHBondContact O-CB 3.47Å; R73-S76 PolarHBondContact O-N 3.42Å; R73-S76 PolarHBondContact O-OG 3.27Å
74Q93.8Very high91.3Very high154 Ų15493.3 Ų93.372%0.7244%0.44SS*.THydrogen-bonded Turntrans-55.8140.9173.8-68.4174.5-12.500111V3 S76V3-Q74 VanDerWaalsContact CG1-O 3.27Å; V3-Q74 WeakPolarHBondContact CG1-O 3.48Å; Q74-S76 VanDerWaalsContact C-N 3.3Å; Q74-S76 PolarHBondContact O-N 3.25Å
75N92.2Very high90Very high146 Ų14691.2 Ų91.278%0.78144%0.444SS*.THydrogen-bonded Turntrans6523.5-175.3-44.9-30.8000114.8V3V3-N75 HydrophobicContact CG1-CB 4.5Å; V3-N75 WeakPolarHBondContact CG1-O 3.45Å
76S92.6Very high88.7Confident11 Ų1189.7 Ų89.78%0.07742%0.419CS..SBendtrans-92.7156.916962.20000112.3D4 R73 Q74 F78 Q79D4-S76 WeakPolarHBondContact OD1-CA 3.15Å; R73-S76 VanDerWaalsContact O-CB 3.25Å; R73-S76 WeakPolarHBondContact O-CB 3.47Å; R73-S76 PolarHBondContact O-N 3.42Å; R73-S76 PolarHBondContact O-OG 3.27Å; Q74-S76 VanDerWaalsContact C-N 3.3Å; Q74-S76 PolarHBondContact O-N 3.25Å; S76-F78 PolarHBondContact O-N 2.89Å; S76-Q79 WeakPolarHBondContact O-CB 3.28Å; S76-Q79 PolarHBondContact O-N 3.17Å; S76-Q79 VanDerWaalsContact O-N 3.14Å; S76-Q79 PolarHBondContact OG-N 3.08Å
77K92.4Very high87.2Confident100 Ų10092 Ų9244%0.43544%0.435SS..THydrogen-bonded Turntrans-56.7-18.9171.975.7175.8-168.8171.90114.3D4 E48 E49D4-K77 HydrophobicContact CB-CG 4.36Å; D4-K77 PolarHBondContact OD1-N 3.13Å; E48-K77 VanDerWaalsContact CD-CE 3.5Å; E48-K77 IonicContact OE1-NZ 2.73Å; E48-K77 PolarHBondContact OE1-NZ 2.71Å; E48-K77 WeakPolarHBondContact OE2-CE 3.32Å; E48-K77 IonicContact OE2-NZ 3.94Å; E48-K77 PolarHBondContact OE2-NZ 2.74Å; E48-K77 VanDerWaalsContact OE2-NZ 3.13Å; E49-K77 IonicContact OE1-NZ 2.85Å; E49-K77 PolarHBondContact OE1-NZ 3.48Å
78F92.4Very high85.3Confident7 Ų792 Ų923%0.03144%0.444CS..THydrogen-bonded Turntrans-96.7-7.4-178.2-53-82.1000114.3D4 E48 V51 P52 P72 S76 D80 L81D4-F78 HydrophobicContact CB-CE2 4.46Å; D4-F78 WeakPolarHBondContact O-CD2 3.22Å; D4-F78 WeakPolarHBondContact O-CE2 3.35Å; E48-F78 HydrophobicContact CB-CE2 3.89Å; E48-F78 HydrophobicContact CB-CZ 4.01Å; E48-F78 VanDerWaalsContact O-CE2 3.24Å; E48-F78 WeakPolarHBondContact O-CE2 3.23Å; E48-F78 WeakPolarHBondContact O-CZ 3.42Å; V51-F78 HydrophobicContact CB-CD2 4.05Å; V51-F78 HydrophobicContact CB-CE2 4.08Å; V51-F78 HydrophobicContact CG1-CB 4.27Å; V51-F78 HydrophobicContact CG1-CD2 3.81Å; V51-F78 HydrophobicContact CG1-CE2 4.35Å; V51-F78 HydrophobicContact CG1-CG 4.18Å; P52-F78 HydrophobicContact CB-CD1 4.01Å; P52-F78 HydrophobicContact CB-CE1 4.3Å; P52-F78 VanDerWaalsContact CD-CE1 3.45Å; P52-F78 HydrophobicContact CG-CD1 3.68Å; P52-F78 HydrophobicContact CG-CE1 3.47Å; P52-F78 VanDerWaalsContact CG-CE1 3.47Å; P52-F78 HydrophobicContact CG-CZ 4.14Å; P72-F78 HydrophobicContact CB-CB 3.88Å; P72-F78 HydrophobicContact CG-CB 3.92Å; S76-F78 PolarHBondContact O-N 2.89Å; F78-D80 PolarHBondContact O-N 2.9Å; F78-L81 HydrophobicContact CB-CD1 4.06Å; F78-L81 HydrophobicContact CD1-CD1 3.59Å; F78-L81 HydrophobicContact CG-CD1 4.25Å; F78-L81 WeakPolarHBondContact O-CB 3.38Å; F78-L81 PolarHBondContact O-N 2.94Å
79Q90.7Very high83.5Confident82 Ų8295.3 Ų95.338%0.38347%0.467SS..THydrogen-bonded Turntrans-52.4-48.2-170.2-174.8-169.3-82.600113.6S76S76-Q79 WeakPolarHBondContact O-CB 3.28Å; S76-Q79 PolarHBondContact O-N 3.17Å; S76-Q79 VanDerWaalsContact O-N 3.14Å; S76-Q79 PolarHBondContact OG-N 3.08Å
80D88Confident81.6Confident143 Ų14388 Ų8877%0.76544%0.443SS*.THydrogen-bonded Turntrans-97.37.9-172.8-52.6-38.7000112.5F78F78-D80 PolarHBondContact O-N 2.9Å
81L85.5Confident79.7Confident95 Ų9592.2 Ų92.250%0.49746%0.459SS..  trans-73.3135.3179.7-66.4-179.1000111.6F78 I83F78-L81 HydrophobicContact CB-CD1 4.06Å; F78-L81 HydrophobicContact CD1-CD1 3.59Å; F78-L81 HydrophobicContact CG-CD1 4.25Å; F78-L81 WeakPolarHBondContact O-CB 3.38Å; F78-L81 PolarHBondContact O-N 2.94Å; L81-I83 HydrophobicContact CB-CG1 4.47Å; L81-I83 PolarHBondContact O-N 3.05Å
82K82.2Confident77.8Confident203 Ų20393 Ų9388%0.88347%0.469SS*.  trans-78.574.6173.2-167.7170.8-176.7171.70110.7R84K82-R84 PolarHBondContact O-N 3.04Å
83I76.9Confident75.7Confident53 Ų53100.4 Ų100.427%0.27250%0.5SS..PPolyproline II helixtrans-54.9122.2176.7-57.8179.4000108.8P52 C55 P72 L81P52-I83 HydrophobicContact CB-CD1 4.45Å; C55-I83 HydrophobicContact CB-CD1 3.51Å; C55-I83 HydrophobicContact CB-CG2 4.26Å; P72-I83 HydrophobicContact CG-CD1 3.86Å; L81-I83 HydrophobicContact CB-CG1 4.47Å; L81-I83 PolarHBondContact O-N 3.05Å
84R72Confident73.6Confident220 Ų220104.9 Ų104.983%0.8352%0.522SS*.PPolyproline II helixtrans-82.6117.5174.7-65-178.4-179.5-130.93.5107.7S56 K82 V86S56-R84 VanDerWaalsContact CB-O 3.22Å; S56-R84 WeakPolarHBondContact CB-O 3.13Å; K82-R84 PolarHBondContact O-N 3.04Å; R84-V86 PolarHBondContact O-N 3.25Å
85S70.3Confident71.6Confident84 Ų84106.9 Ų106.959%0.58752%0.523SS*.PPolyproline II helixtrans-58.5131.4172.145.40000110.2P87S85-P87 WeakPolarHBondContact O-CD 3.24Å
86V67.3Low69.7Low46 Ų46105.5 Ų105.528%0.27952%0.522SS..  trans-90.1109.4174.5175.90000106.4S56 R84 A90 Y91S56-V86 PolarHBondContact O-N 3.16Å; R84-V86 PolarHBondContact O-N 3.25Å; V86-A90 HydrophobicContact CG1-CB 3.54Å; V86-Y91 HydrophobicContact CG1-CE2 4.02Å
87P62.4Low67.7Low84 Ų84116.9 Ų116.955%0.54556%0.563SS.*  trans-62.4136.6-179.225.8-33.5000109.3S85 S89 A90S85-P87 WeakPolarHBondContact O-CD 3.24Å; P87-S89 PolarHBondContact O-N 3.4Å; P87-A90 VanDerWaalsContact O-CB 3.24Å; P87-A90 WeakPolarHBondContact O-CB 3.45Å; P87-A90 PolarHBondContact O-N 3.31Å
88P57Low65.9Low107 Ų107117.9 Ų117.970%0.69558%0.577SS**THydrogen-bonded Turntrans-54-21.9-175-31.736.7000115.7A90 Y91P88-A90 PolarHBondContact O-N 2.83Å; P88-Y91 WeakPolarHBondContact O-CD2 3.39Å
89S57.8Low63.6Low70 Ų70122.5 Ų122.549%0.4960%0.602SS.*THydrogen-bonded Turntrans-61.9-24171.7-48.10000114.1P87 Y91 Q92 F93P87-S89 PolarHBondContact O-N 3.4Å; S89-Y91 VanDerWaalsContact C-N 3.26Å; S89-Y91 PolarHBondContact O-N 3.03Å; S89-Q92 WeakPolarHBondContact O-CB 3.28Å; S89-Q92 PolarHBondContact O-N 3.1Å; S89-F93 VanDerWaalsContact O-CD2 3.28Å; S89-F93 WeakPolarHBondContact O-CD2 3.24Å
90A57.7Low62.1Low18 Ų18123.7 Ų123.715%0.14962%0.617CS.*Hα-helixtrans-56-39.2-178.400000112.5V86 P87 P88 Q92 F93 F94V86-A90 HydrophobicContact CG1-CB 3.54Å; P87-A90 VanDerWaalsContact O-CB 3.24Å; P87-A90 WeakPolarHBondContact O-CB 3.45Å; P87-A90 PolarHBondContact O-N 3.31Å; P88-A90 PolarHBondContact O-N 2.83Å; A90-Q92 PolarHBondContact O-N 2.89Å; A90-Q92 VanDerWaalsContact O-N 3.1Å; A90-F93 PolarHBondContact O-N 3.26Å; A90-F94 WeakPolarHBondContact O-CD2 3.4Å
91Y55.7Low60.2Low87 Ų87121.5 Ų121.534%0.34161%0.613SS.*Hα-helixtrans-66-11.5-179.9-57.6-73.3000114L57 V86 P88 S89L57-Y91 HydrophobicContact CD1-CE1 4.45Å; L57-Y91 HydrophobicContact CD1-CE2 3.89Å; L57-Y91 VanDerWaalsContact CD1-OH 3.24Å; L57-Y91 WeakPolarHBondContact CD1-OH 3.43Å; V86-Y91 HydrophobicContact CG1-CE2 4.02Å; P88-Y91 WeakPolarHBondContact O-CD2 3.39Å; S89-Y91 VanDerWaalsContact C-N 3.26Å; S89-Y91 PolarHBondContact O-N 3.03Å
92Q56.4Low58.7Low146 Ų146127 Ų12768%0.68263%0.629SS**Hα-helixtrans-83-30.9171.8-57.7-171.46.400112.4S89 A90S89-Q92 WeakPolarHBondContact O-CB 3.28Å; S89-Q92 PolarHBondContact O-N 3.1Å; A90-Q92 PolarHBondContact O-N 2.89Å; A90-Q92 VanDerWaalsContact O-N 3.1Å
93F51.8Low57.2Low171 Ų171121.9 Ų121.975%0.7562%0.618SS**Hα-helixtrans-78.5-25.7-177.2-65-81.1000113.6S89 A90 R95S89-F93 VanDerWaalsContact O-CD2 3.28Å; S89-F93 WeakPolarHBondContact O-CD2 3.24Å; A90-F93 PolarHBondContact O-N 3.26Å; F93-R95 VanDerWaalsContact C-N 3.34Å
94F51.2Low56.2Low176 Ų176123.5 Ų123.577%0.77264%0.64SS**THydrogen-bonded Turntrans-86.44178.6-70.2-70.5000114.6A90 P96A90-F94 WeakPolarHBondContact O-CD2 3.4Å; F94-P96 VanDerWaalsContact O-CD 3.29Å; F94-P96 WeakPolarHBondContact O-CD 3.29Å
95R51.3Low55Low196 Ų196119.2 Ų119.274%0.7464%0.641SS**SBendtrans-67.1120.4166.4-68.3-171.4175.5-142.5-3.6108.4F93 R97F93-R95 VanDerWaalsContact C-N 3.34Å; R95-R97 PolarHBondContact O-N 3.06Å
96P51.6Low53.8Low116 Ų116121.3 Ų121.375%0.75364%0.644SS**  trans-54.6132.7169.2-2233.6000108.3F94 V98F94-P96 VanDerWaalsContact O-CD 3.29Å; F94-P96 WeakPolarHBondContact O-CD 3.29Å; P96-V98 VanDerWaalsContact C-N 3.33Å; P96-V98 PolarHBondContact O-N 3.27Å
97R51Low52.6Low250 Ų250127.3 Ų127.394%0.94367%0.668SS**  trans-65.9100.3171.1-74.4-170.6177.2-167.80.1107.1R95 D99R95-R97 PolarHBondContact O-N 3.06Å; R97-D99 PolarHBondContact O-N 2.87Å; R97-D99 VanDerWaalsContact O-N 3.17Å
98V54.5Low51.3Low122 Ų122133.4 Ų133.474%0.73968%0.681SS**  trans-55121.9172.51800000107P96P96-V98 VanDerWaalsContact C-N 3.33Å; P96-V98 PolarHBondContact O-N 3.27Å
99D45.3Very low50.5Low104 Ų104132.4 Ų132.456%0.55668%0.676SS**  trans-62.5128.3-176.2-167.4-63.9000109.3R97 S101 Y102R97-D99 PolarHBondContact O-N 2.87Å; R97-D99 VanDerWaalsContact O-N 3.17Å; D99-S101 VanDerWaalsContact CG-OG 3.27Å; D99-S101 PolarHBondContact O-N 2.73Å; D99-S101 VanDerWaalsContact OD1-CB 3.24Å; D99-S101 WeakPolarHBondContact OD1-CB 3.48Å; D99-S101 PolarHBondContact OD1-N 3.4Å; D99-S101 PolarHBondContact OD1-OG 3.5Å; D99-Y102 PolarHBondContact O-N 3.34Å; D99-Y102 VanDerWaalsContact O-N 3.1Å
100P57.5Low49.4Very low106 Ų106137.4 Ų137.469%0.68869%0.691SS**G310 helixtrans-55.7-21.2-178.1-27.235.5000114.4Y102 S103P100-Y102 PolarHBondContact O-N 3.1Å; P100-S103 WeakPolarHBondContact O-CB 3.24Å; P100-S103 PolarHBondContact O-N 2.97Å; P100-S103 PolarHBondContact O-OG 3.17Å
101S48Very low48.4Very low98 Ų98146.4 Ų146.469%0.68573%0.728SS**G310 helixtrans-60.3-19.8175.9580000114.9D99 S103D99-S101 VanDerWaalsContact CG-OG 3.27Å; D99-S101 PolarHBondContact O-N 2.73Å; D99-S101 VanDerWaalsContact OD1-CB 3.24Å; D99-S101 WeakPolarHBondContact OD1-CB 3.48Å; D99-S101 PolarHBondContact OD1-N 3.4Å; D99-S101 PolarHBondContact OD1-OG 3.5Å; S101-S103 PolarHBondContact O-N 3.42Å
102Y54.9Low47.6Very low210 Ų210149.5 Ų149.582%0.82475%0.75SS**G310 helixtrans-97.532.2178.5-130.8-88.7000114.3D99 P100 A104D99-Y102 PolarHBondContact O-N 3.34Å; D99-Y102 VanDerWaalsContact O-N 3.1Å; P100-Y102 PolarHBondContact O-N 3.1Å; Y102-A104 PolarHBondContact O-N 3.22Å
103S50.3Low46.5Very low95 Ų95150.9 Ų150.966%0.66476%0.757SS**  trans-81.2102.3179.6-62.30000112.5P100 S101P100-S103 WeakPolarHBondContact O-CB 3.24Å; P100-S103 PolarHBondContact O-N 2.97Å; P100-S103 PolarHBondContact O-OG 3.17Å; S101-S103 PolarHBondContact O-N 3.42Å
104A56.3Low45.8Very low87 Ų87148 Ų14872%0.71976%0.757SS**PPolyproline II helixtrans-69.4135.1173.800000111.9Y102Y102-A104 PolarHBondContact O-N 3.22Å
105P45.9Very low45.3Very low131 Ų131145 Ų14585%0.85175%0.754SS**PPolyproline II helixtrans-77.3126.7-176.830-34.3000112.4
106I46.4Very low44.6Very low128 Ų128142.6 Ų142.666%0.65676%0.756SS**PPolyproline II helixtrans-93.4119.2175-68.9168.2000109.8L129I106-L129 HydrophobicContact CD1-CD2 3.82Å; I106-L129 HydrophobicContact CG1-CD2 4.07Å; I106-L129 HydrophobicContact CG2-CD1 4.32Å; I106-L129 HydrophobicContact CG2-CD2 3.83Å
107H41.3Very low44Very low171 Ų171147.3 Ų147.379%0.79276%0.76SS**PPolyproline II helixtrans-75.7150.2-177.7-157.4-94.9000112.2
108R36.4Very low43.2Very low213 Ų213140.4 Ų140.480%0.80475%0.745SS**  trans-148.589.6-168-167.3-169.7-159.1-154.47.7114.5
109S39Very low42.4Very low86 Ų86142.3 Ų142.360%0.60175%0.751SS**  trans-162.2126.6167.439.90000115.4
110H35.3Very low42Very low174 Ų174145.7 Ų145.781%0.80676%0.764SS**  trans19129.3146.8-54.2-83.5000122
111F36.6Very low40.9Very low208 Ų208147.2 Ų147.291%0.91277%0.771SS**  trans-148.2143.1130.9-117.5-83.4000110.4
112N38.4Very low40.2Very low152 Ų152146.8 Ų146.881%0.81377%0.768SS**  trans-97.4150.8168.4-72.7-7.2000108.9
113E34.4Very low39.3Very low175 Ų175145.6 Ų145.682%0.81877%0.77SS**  trans-143.3128.9171.3-157.7171.6127.100110.6
114S36.2Very low38.6Very low110 Ų110151.1 Ų151.177%0.76978%0.776SS**  trans-119.1110.7172.1-65.30000108.8
115T40.7Very low37.6Very low114 Ų114158.2 Ų158.270%0.69978%0.784SS**  trans42.8111.9150.250.60000119.8
116D36.5Very low37.3Very low145 Ų145157.9 Ų157.978%0.77578%0.775SS**  105149.6129.3-58.5-16.9000121.2
117Y38.1Very low37.2Very low214 Ų214157.3 Ų157.384%0.83978%0.78SS**  trans71.684.9174.5-83.5-86.2000120.5
118V34.7Very low37.2Very low105 Ų105158.3 Ų158.364%0.63678%0.782SS**  trans36.8106.6133.6-170.40000118
119N38.9Very low37.4Very low163 Ų163154 Ų15487%0.87277%0.774SS**  -159.9136.3125.4-100-54000110.4
120H36.7Very low37.1Very low175 Ų175155 Ų15581%0.8178%0.781SS**  trans-100.9122.5-174.7-60.8-77.2000112.4
121T33.4Very low37.4Very low137 Ų137156.8 Ų156.884%0.8479%0.787SS**  trans-161.3137.7143.617.20000111.6
122S33.5Very low37.7Very low90 Ų90151.9 Ų151.963%0.62978%0.775SS**  trans13.8116.8156.754.90000120.5
123H36.7Very low38.1Very low185 Ų185150.1 Ų150.186%0.85677%0.772SS**  -170.9167.6104.5-96.3-63.6000112.8
124R34.2Very low38.4Very low211 Ų211148.1 Ų148.180%0.79677%0.774SS**  trans-57.1153.1-172.3-69.3176.9171.3170.6-6.2115
125R36.3Very low38.4Very low236 Ų236148.2 Ų148.289%0.89178%0.781SS**  trans-137.3132.4147.7-70.2-174.2177.3168.41.2109
126D40.1Very low38.2Very low124 Ų124145.9 Ų145.966%0.66378%0.779SS**  trans-105149.8-176-61.9-71.9000112F128D126-F128 PolarHBondContact O-N 2.58Å
127P43.9Very low38.3Very low116 Ų116146.6 Ų146.675%0.75378%0.783SS**SBendtrans-91.14.3-156-11.831.3000117.8
128F41.3Very low38.2Very low191 Ų191147.3 Ų147.384%0.83878%0.784SS**  trans-97.49-157.5-82.3-74.6000117.8D126D126-F128 PolarHBondContact O-N 2.58Å
129L40.5Very low38.2Very low122 Ų122151.1 Ų151.164%0.63980%0.795SS**  trans-12766.9-167.4-66.5-179.6000116I106I106-L129 HydrophobicContact CD1-CD2 3.82Å; I106-L129 HydrophobicContact CG1-CD2 4.07Å; I106-L129 HydrophobicContact CG2-CD1 4.32Å; I106-L129 HydrophobicContact CG2-CD2 3.83Å
130S33.8Very low38Very low108 Ų108150.8 Ų150.876%0.75579%0.792SS**  trans-163.677165.257.70000115.7
131F39.8Very low37.7Very low211 Ų211147.5 Ų147.593%0.92580%0.795SS**  trans-151.2109.6156.2-124.4-84.3000111.4
132T43.7Very low37.7Very low106 Ų106148.7 Ų148.765%0.6579%0.791SS**  trans-122.6115.5176.651.40000110.7
133P46.9Very low37.5Very low115 Ų115153 Ų15375%0.74780%0.801SS**PPolyproline II helixtrans-72.7157.1173.631.1-34.2000111.6
134P39.8Very low37.9Very low133 Ų133151.3 Ų151.386%0.86480%0.797SS**PPolyproline II helixtrans-76.8153.2-174.431.7-36.2000113.1
135A37Very low37.8Very low111 Ų111144.4 Ų144.492%0.91779%0.792SS**PPolyproline II helixtrans-96.4118.9173.100000111.2
136G36.4Very low37.8Very low65 Ų65143.6 Ų143.667%0.6779%0.79SS**  trans175.2135.4171.700000111.4
137N38.9Very low37.7Very low160 Ų160145.1 Ų145.186%0.85680%0.798SS**  trans54.3104174.8-59-7.4000114.6
138R36.8Very low37.2Very low229 Ų229150.1 Ų150.186%0.86480%0.804SS**  cis49.4135.940.2-77.1-171.9174.3179-0.7113.4
139H33.4Very low37Very low186 Ų186150.7 Ų150.786%0.86180%0.802SS**  trans80.3149.3-172.2-60.4-97.1000116
140L34.4Very low36.8Very low155 Ų155148.8 Ų148.881%0.81280%0.799SS**  trans59.665.1-179-67.7166.7000116.2
141A30.8Very low36.8Very low106 Ų106152.9 Ų152.988%0.87680%0.797SS**  trans-64.1126.5137.200000107.7
142H34Very low36.9Very low162 Ų162152.4 Ų152.475%0.7579%0.791SS**  trans-141.8136.3173.9-149.4-88.1000109.8
143E29.4Very low36.3Very low181 Ų181153.9 Ų153.985%0.84679%0.79SS**  trans-75.7140.4-170.9-59171115.700111.5
144I44.1Very low36Very low150 Ų150156.8 Ų156.877%0.76979%0.793SS**  trans-131.791.7162.7-56.5-178.1000106.9
145G33.6Very low35.9Very low66 Ų66156.7 Ų156.768%0.6879%0.786SS**PPolyproline II helixtrans-81.4141.418000000112.6
146Y35.4Very low36Very low219 Ų219158.3 Ų158.386%0.85978%0.778SS**PPolyproline II helixtrans-87.6118.3176.3-55.8-82.1000110.5
147N38.3Very low36.5Very low155 Ų155163.4 Ų163.483%0.82978%0.784SS**PPolyproline II helixtrans-89.8134.9170.1-93.1-60.7000110.7
148Y33.4Very low36.4Very low221 Ų221161.2 Ų161.287%0.86778%0.779SS**  trans-123.5138.4179.2-126.9-91000108.8
149Y36.9Very low36.9Very low204 Ų204158.4 Ų158.480%0.878%0.78SS**  trans-131.9123.4174-104.5-96.2000112.4
150S36.7Very low37.5Very low82 Ų82154.5 Ų154.557%0.57377%0.771SS**  trans39.4120.7137.1-60.10000120.3
151R32.2Very low37.7Very low194 Ų194152.6 Ų152.673%0.73277%0.771SS**  91.7108.451.9178.3-141.1-73.1-173.7-5.8112.7E153R151-E153 HydrophobicContact CG-CG 4.08Å
152Y41.8Very low38.6Very low201 Ų201157.5 Ų157.579%0.78877%0.768SS**  trans-145.7102.7148.1-54.9-76.2000107.5H154Y152-H154 PolarHBondContact O-ND1 2.98Å
153E31.9Very low39.1Very low137 Ų137157.7 Ų157.764%0.6478%0.775SS**  61.686.472.4-76.2-66.4114.300114.7R151R151-E153 HydrophobicContact CG-CG 4.08Å
154H41.6Very low40.4Very low175 Ų175156.8 Ų156.881%0.8178%0.775SS**  trans-144.884170.4-59.592.2000111.3Y152Y152-H154 PolarHBondContact O-ND1 2.98Å
155N36.4Very low40.7Very low132 Ų132154.7 Ų154.771%0.70677%0.771SS**  trans-29.1137.1168.4-61-90.3000117.6
156L39.1Very low41.3Very low145 Ų145157.2 Ų157.276%0.75978%0.776SS**  163.4136.4111.2-88.8148.8000115.7
157H47.5Very low42Very low171 Ų171157.5 Ų157.579%0.79278%0.777SS**  trans68.8141.1162.2-62-58.1000122.1
158P36.5Very low42.3Very low115 Ų115153.2 Ų153.275%0.74777%0.769SS**  trans-101161.4-179.339.9-35.3000114.6
159L48.2Very low43Very low169 Ų169154.7 Ų154.789%0.88577%0.773SS**  trans-130.4157.7166.8-75.6178.9000109.9
160P45.5Very low43.5Very low104 Ų104153.5 Ų153.568%0.67578%0.775SS**  trans-78.3157.7-160.230.5-36.6000115.2
161S38.5Very low44.2Very low115 Ų115157.8 Ų157.880%0.80479%0.786SS**  trans-66.6141.2-179.8-48.30000113.6
162Y48.7Very low45.2Very low210 Ų210151.5 Ų151.582%0.82478%0.781SS**  trans-125.7136.5155.9-74.7-81.8000108.3
163D46.3Very low45.9Very low165 Ų165147.8 Ų147.888%0.88278%0.782SS**  trans-69.1144.4-171.1-64-74.4000113.7
164L56Low47.4Very low162 Ų162147.2 Ų147.285%0.84879%0.79SS**  trans-122.3147.4172.8-77.1171.6000110.6
165P50.7Low48.5Very low107 Ų107144.7 Ų144.770%0.69579%0.786SS**  trans-74.4158.3-159.527.6-35.9000115.5Y167P165-Y167 VanDerWaalsContact C-N 3.33Å; P165-Y167 PolarHBondContact O-N 2.91Å
166P44.7Very low49.4Very low119 Ų119144.6 Ų144.677%0.77379%0.793SS**SBendtrans-85.251.9-158.536.2-40000115.4
167Y52.1Low49.9Very low225 Ų225144.1 Ų144.188%0.88279%0.791SS**  trans-13351.4171.4-72-72.7000112.5P165P165-Y167 VanDerWaalsContact C-N 3.33Å; P165-Y167 PolarHBondContact O-N 2.91Å
168G43.7Very low49.4Very low65 Ų65144.3 Ų144.367%0.6779%0.792SS**  trans-82.3143.5171.400000113Q170G168-Q170 PolarHBondContact O-N 3.37Å
169W48.2Very low49.5Very low251 Ų251145.1 Ų145.195%0.95179%0.79SS**  trans-64.3127.7179.4-69.582.9000111.9H171W169-H171 PolarHBondContact O-N 3.03Å
170Q47.9Very low48.8Very low180 Ų180147.8 Ų147.884%0.84179%0.788SS**SBendtrans-72.55.2-169.9-70.2-175-22.700116.2G168G168-Q170 PolarHBondContact O-N 3.37Å
171H49.9Very low48.5Very low171 Ų171150.4 Ų150.479%0.79280%0.796SS**  trans-128.393.2-177.1-62.8-43.6000111.7W169W169-H171 PolarHBondContact O-N 3.03Å
172G53.1Low48.6Very low62 Ų62150.2 Ų150.264%0.63980%0.795SS**PPolyproline II helixtrans-68.2164.2157.800000111.3
173P57.5Low48.2Very low123 Ų123149.1 Ų149.180%0.79980%0.797SS**PPolyproline II helixtrans-62.2138.8177.827.1-34.5000110.9
174P62.5Low47.8Very low125 Ų125152.4 Ų152.481%0.81280%0.797SS**PPolyproline II helixtrans-68.3134.2-175.527.3-34.5000111.8
175V65.2Low47.1Very low122 Ų122155.9 Ų155.974%0.73980%0.799SS**PPolyproline II helixtrans-75.6132.8175.7-72.20000111.3L177V175-L177 PolarHBondContact O-N 3.45Å
176P56.2Low46.6Very low131 Ų131161.9 Ų161.985%0.85181%0.808SS**PPolyproline II helixtrans-64.2121.9169.3-21.233.7000110.5E178P176-E178 PolarHBondContact O-N 3.24Å
177L48.1Very low46.1Very low135 Ų135161 Ų16171%0.70780%0.804SS**  trans-10089.8-172-152.2158.8000110.2V175 N179V175-L177 PolarHBondContact O-N 3.45Å; L177-N179 HydrophobicContact CD2-CB 4.35Å; L177-N179 VanDerWaalsContact CD2-ND2 3.35Å; L177-N179 WeakPolarHBondContact CD2-ND2 3.35Å; L177-N179 PolarHBondContact O-N 3.46Å
178E37.4Very low45.6Very low175 Ų175157.1 Ų157.182%0.81880%0.799SS**  trans-68.6120.5177-171.8-178148.500110.4P176P176-E178 PolarHBondContact O-N 3.24Å
179N39.2Very low45.4Very low132 Ų132161.1 Ų161.171%0.70680%0.8SS**  trans-139.3103.1-179.4-121.2-29.4000111.9L177 L181L177-N179 HydrophobicContact CD2-CB 4.35Å; L177-N179 VanDerWaalsContact CD2-ND2 3.35Å; L177-N179 WeakPolarHBondContact CD2-ND2 3.35Å; L177-N179 PolarHBondContact O-N 3.46Å; N179-L181 PolarHBondContact O-N 3.31Å
180R34.4Very low44.9Very low224 Ų224160.5 Ų160.585%0.84580%0.799SS**  trans-69.5107.5170.1-69.6175.3169.5-157.3-0.9110.4
181L38.1Very low44.8Very low159 Ų159157.8 Ų157.883%0.83280%0.8SS**  trans-146154.8158.2-80-174.9000112.2N179N179-L181 PolarHBondContact O-N 3.31Å
182S41.1Very low44.7Very low112 Ų112157.9 Ų157.978%0.78379%0.793SS**  trans58.181176.253.30000116.9
183E40.3Very low44.3Very low186 Ų186162.8 Ų162.887%0.86980%0.8SS**  trans-49.3161.8132.1-56.8171.7122.500110.6
184R36.7Very low43.4Very low234 Ų234166.4 Ų166.488%0.88381%0.808SS**  trans78.691.7-172.1-51.4167.5158.1-166.4-5.1115.3
185R41.4Very low42.7Very low235 Ų235165.3 Ų165.389%0.88780%0.803SS**  -169.4139.8101.4-102.3162.3-179.5-168.90.6112.8
186R39.9Very low42Very low234 Ų234164.7 Ų164.788%0.88381%0.805SS**  trans58.578.7159.3-62.5-176.7178.1-174.1-1.9116.5
187S35.4Very low41.8Very low100 Ų100163.2 Ų163.270%0.69980%0.803SS**  -45.6155.5127.955.50000111.6
188N40.7Very low41.8Very low143 Ų143162.8 Ų162.877%0.76581%0.808SS**  trans114.963.3167.8-58.32.2000116.2
189E40.8Very low42.2Very low150 Ų150161.7 Ų161.770%0.70181%0.814SS**  trans-147.118.2145.5-135.7123.2-139.100114.7S191 R192E189-S191 VanDerWaalsContact C-N 3.32Å; E189-S191 PolarHBondContact O-N 3.4Å; E189-R192 IonicContact OE1-NH1 3.13Å
190Y37.8Very low42.6Very low238 Ų238160.3 Ų160.393%0.93382%0.821SS**THydrogen-bonded Turntrans-90.752.8174.3-112.2-89.3000111.8
191S44.6Very low43.4Very low123 Ų123154.9 Ų154.986%0.8682%0.817SS**THydrogen-bonded Turntrans-153.612.2176-70.20000114.6E189E189-S191 VanDerWaalsContact C-N 3.32Å; E189-S191 PolarHBondContact O-N 3.4Å
192R49Very low43.6Very low172 Ų172157.2 Ų157.265%0.64982%0.815SS**SBendtrans-142.4134.7171.7-50.1175.4-178.1149.1-3.8104.9E189E189-R192 IonicContact OE1-NH1 3.13Å
193H43Very low44.1Very low166 Ų166160.4 Ų160.477%0.76981%0.81SS**  cis-137.990.215-58.9-104.8000110S195H193-S195 PolarHBondContact O-N 3.29Å
194M39.6Very low44.6Very low199 Ų199156.8 Ų156.898%0.9879%0.793SS**  trans-96.957.2179.2-97.4-7316900112.1
195S46.7Very low45Very low102 Ų102155.5 Ų155.571%0.71379%0.788SS**  trans-169141.5175.146.50000108.5H193H193-S195 PolarHBondContact O-N 3.29Å
196S51.5Low45.2Very low109 Ų109149.7 Ų149.776%0.76278%0.783SS**  cis-161.3137.82.348.70000112.3
197A51.3Low45.7Very low100 Ų100143.3 Ų143.383%0.82677%0.773SS**  trans47.1142.9151.700000122.8
198P48.4Very low46.1Very low125 Ų125148.4 Ų148.481%0.81278%0.778SS**  trans-103.9163.717940.4-35.2000115.1
199T47.1Very low46.5Very low153 Ų153147 Ų14794%0.93978%0.779SS**  trans-140.3160.616349.50000111.3
200A46.1Very low46.8Very low102 Ų102149.6 Ų149.684%0.84378%0.783SS**  trans-133.1157.4-162.400000114.8
201S50.7Low47.1Very low111 Ų111148.3 Ų148.378%0.77678%0.777SS**  trans-169.1129.2155.7490000109.6
202R43.6Very low47.2Very low208 Ų208148 Ų14879%0.78578%0.775SS**  91.2126.577.7-162.6177-174.6-144.3-1.2110.5
203R51.4Low47.5Very low178 Ų178145 Ų14567%0.67278%0.78SS**  cis-168.71608.6-127.4174-179.6-156.6-11.5112.4
204E50.8Low47.8Very low110 Ų110142 Ų14251%0.51478%0.779SS.*  trans51.3145.5142.5-78168.8-119.900121.2
205R44Very low48.2Very low207 Ų207144 Ų14478%0.78178%0.775SS**  cis-143.7150.90.4-89.6141.2-166-129.40.3107.4
206S47Very low48.7Very low113 Ų113144.3 Ų144.379%0.7978%0.775SS**  cis84144.944.5-73.70000116.3
207P49.6Very low48.8Very low101 Ų101146 Ų14666%0.65678%0.776SS**  trans-132-151.9-142.542.9-24.1000115.3
208Y44.6Very low48.8Very low207 Ų207146 Ų14681%0.81277%0.769SS**  trans100.8121.9166.1-61.2-71.9000119.8
209S49.9Very low49.1Very low112 Ų112143.9 Ų143.978%0.78376%0.757SS**  trans166.6116.6132.6-167.30000107.9
210R46Very low49.5Very low206 Ų206146.3 Ų146.378%0.77775%0.751SS**  cis87.9105.448.6-75.3-159.3-176.3-159.45.1115.7
211Y43.5Very low50Low211 Ų211147.1 Ų147.183%0.82774%0.741SS**  trans62.2155.4134.6-77.9-87.1000122.9
212S48.1Very low50.1Low117 Ų117147.4 Ų147.482%0.81873%0.733SS**  trans71.2138.8170.1-58.50000115.8
213S53.7Low50.3Low107 Ų107147.2 Ų147.275%0.74873%0.733SS**  cis-159-168.9-7.452.30000107.9
214S51.3Low50.3Low105 Ų105149.1 Ų149.173%0.73474%0.741SS**  cis-153.7176.218-52.40000113
215R46.2Very low50.5Low239 Ų239151.2 Ų151.290%0.90279%0.793SS**  trans-131.7-179.1152.9-90.5-172.9178.1-174.6-0.3106.1
216P58.6Low50.8Low110 Ų110148.4 Ų148.471%0.71479%0.793SS**  cis-111.9-127.2023.13.1000109.9
217D52.3Low51Low145 Ų145150.3 Ų150.378%0.77579%0.793SS**  cis-165178.10.4-146.6-14.4000113.4
218S53.1Low51.1Low99 Ų99153 Ų15369%0.69280%0.801SS**  trans77.4149.7162.5-162.80000118.5
219S52.9Low51.5Low80 Ų80149.8 Ų149.856%0.55980%0.8SS**  172.7159.5-54.158.50000109.1
220Y56.3Low51.6Low205 Ų205152.2 Ų152.280%0.80480%0.801SS**  trans61.9162.6174.2-62.9-68.3000115.8
221N56.1Low51.9Low118 Ų118148.6 Ų148.663%0.63180%0.803SS**  cis-143.9133.4-17.6-114.6-34.6000104.6
222N53.3Low52.6Low117 Ų117144.1 Ų144.163%0.62680%0.801SS**  58.8110.580-169.96.6000113.5
223R47.8Very low52.9Low205 Ų205146.2 Ų146.277%0.77480%0.8SS**  158.4131.4124.8-86.4-175.5-179-168.2-0.4115
224Y50.5Low52.8Low217 Ų217149.5 Ų149.585%0.85180%0.804SS**  trans35120.5145.6-56.6-69.1000122
225G55.6Low53Low154 Ų154153.5 Ų153.5100%1.58881%0.811SS**  trans-135.60140.300000107.6

Retrieved 225 of 225 residues in 79.6 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).