A0A5K4FD22_SCHMA Loading...

WD_REPEATS_REGION domain-containing protein

AlphaFold DB , UniProt , Accession A0A5K4FD22, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 758 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
1M54.7Low65.9Low93 Ų9383.6 Ų83.646%0.45849%0.485SS..  03.80-63.1-165-99.300114.3L3 I11 A21 W33M1-L3 HydrophobicContact CB-CD1 4.2Å; M1-L3 PolarHBondContact O-N 3.43Å; M1-I11 HydrophobicContact CE-CD1 4.32Å; M1-A21 HydrophobicContact CE-CB 4.11Å; M1-A21 HydrophobicContact SD-CB 4.45Å; M1-W33 HydrophobicContact CB-CD2 4.18Å; M1-W33 HydrophobicContact CB-CE3 3.96Å; M1-W33 HydrophobicContact CB-CH2 4.22Å; M1-W33 HydrophobicContact CB-CZ2 4.39Å; M1-W33 HydrophobicContact CB-CZ3 3.99Å; M1-W33 HydrophobicContact CG-CD2 4.17Å; M1-W33 HydrophobicContact CG-CE3 3.9Å; M1-W33 HydrophobicContact CG-CZ3 4.35Å; M1-W33 WeakPolarHBondContact O-CH2 3.45Å; M1-W33 WeakPolarHBondContact O-CZ2 3.15Å; M1-W33 HydrophobicContact SD-CB 3.58Å; M1-W33 VanDerWaalsContact SD-CB 3.58Å; M1-W33 HydrophobicContact SD-CD2 3.66Å; M1-W33 HydrophobicContact SD-CE3 3.93Å; M1-W33 HydrophobicContact SD-CG 3.5Å
2G56.3Low66.9Low86 Ų8679.8 Ų79.889%0.88746%0.461SS*.  trans68.4-4.8173.900000116.7
3L59Low67.7Low38 Ų3882.3 Ų82.320%0.19946%0.464CS..  trans-69129.5169.9-72.8147.2000109.7M1 I8 V23 I25 W33M1-L3 HydrophobicContact CB-CD1 4.2Å; M1-L3 PolarHBondContact O-N 3.43Å; L3-I8 HydrophobicContact CB-CD1 3.97Å; L3-I8 HydrophobicContact CB-CG1 4.41Å; L3-I8 HydrophobicContact CD1-CD1 4.38Å; L3-V23 HydrophobicContact CD1-CB 4.39Å; L3-V23 HydrophobicContact CD1-CG1 3.96Å; L3-V23 HydrophobicContact CD1-CG2 4.14Å; L3-I25 HydrophobicContact CD2-CD1 3.83Å; L3-I25 HydrophobicContact CD2-CG1 4.48Å; L3-W33 HydrophobicContact CD1-CZ2 3.98Å; L3-W33 HydrophobicContact CG-CZ2 4.19Å
4Q58.5Low67.8Low138 Ų13878.6 Ų78.665%0.64544%0.441SS*.  trans-69.3131.8164.9-71.6-176.8-16.400108.5T6 N7Q4-T6 PolarHBondContact O-N 3.12Å; Q4-N7 PolarHBondContact O-N 3.49Å
5S57.9Low67.7Low104 Ų10482.3 Ų82.373%0.72746%0.459SS*.G310 helixtrans-57.7-21.5-177.957.60000113.5N7S5-N7 PolarHBondContact O-N 2.91Å
6T54.6Low67.6Low97 Ų9778.3 Ų78.360%0.59544%0.439SS*.G310 helixtrans-70.3-16.4-177.652.80000114.3Q4Q4-T6 PolarHBondContact O-N 3.12Å
7N71.3Confident67.1Low73 Ų7381.4 Ų81.439%0.3946%0.46SS..G310 helixtrans-109.30.9-172.7-58.5-0.2000112.9Q4 S5 I25 D26Q4-N7 PolarHBondContact O-N 3.49Å; S5-N7 PolarHBondContact O-N 2.91Å; N7-I25 HydrophobicContact CB-CG2 4.22Å; N7-I25 CarbonylContact O-C 3.54Å; N7-I25 VanDerWaalsContact O-CA 3.23Å; N7-I25 WeakPolarHBondContact O-CA 3.49Å; N7-I25 VanDerWaalsContact O-CG2 3.3Å; N7-I25 WeakPolarHBondContact O-CG2 3.33Å; N7-D26 WeakPolarHBondContact CA-OD2 3.36Å; N7-D26 PolarHBondContact O-N 2.93Å
8I76.5Confident67.1Low57 Ų5778.9 Ų78.929%0.29245%0.447SS..EExtended strand (participates in β ladder)trans-94.2117.5-176-58.4175.4000108.6L3 V23L3-I8 HydrophobicContact CB-CD1 3.97Å; L3-I8 HydrophobicContact CB-CG1 4.41Å; L3-I8 HydrophobicContact CD1-CD1 4.38Å; I8-V23 HydrophobicContact CB-CG1 4.41Å; I8-V23 HydrophobicContact CD1-CG1 4.19Å; I8-V23 HydrophobicContact CG1-CG1 3.93Å; I8-V23 HydrophobicContact CG2-CG1 3.81Å
9K76.8Confident67.5Low92 Ų9279.1 Ų79.140%0.444%0.444SS..EExtended strand (participates in β ladder)trans-85.4-42.3177-172.8179.3175.4-1640111.9L24K9-L24 HydrophobicContact CB-CB 4.5Å; K9-L24 HydrophobicContact CB-CD2 4.33Å; K9-L24 HydrophobicContact CB-CG 4.31Å; K9-L24 HydrophobicContact CD-CD2 3.88Å; K9-L24 HydrophobicContact CD-CG 4.47Å; K9-L24 HydrophobicContact CG-CD2 4.29Å; K9-L24 PolarHBondContact N-O 2.83Å
10D76.8Confident68.1Low80 Ų8076.2 Ų76.243%0.42843%0.426SS..EExtended strand (participates in β ladder)trans-155.7158.7179.2-157.3-0.7000111.4L24 F52D10-L24 HydrophobicContact CB-CB 4.13Å; D10-L24 HydrophobicContact CB-CD2 4.39Å; D10-L24 PolarHBondContact N-O 3.13Å; D10-L24 PolarHBondContact O-N 2.88Å; D10-F52 HydrophobicContact CB-CE1 4.13Å; D10-F52 HydrophobicContact CB-CZ 3.86Å; D10-F52 WeakPolarHBondContact OD2-CZ 3.5Å
11I82.7Confident68.8Low62 Ų6272.5 Ų72.532%0.31841%0.405SS..EExtended strand (participates in β ladder)trans-141.5132.4177.6-167.3165.9000111.7M1 F13 F22 V23M1-I11 HydrophobicContact CE-CD1 4.32Å; I11-F13 HydrophobicContact CD1-CE1 4.07Å; I11-F13 HydrophobicContact CD1-CE2 4.2Å; I11-F13 HydrophobicContact CD1-CZ 3.58Å; I11-F13 HydrophobicContact CG1-CE1 4.43Å; I11-F13 HydrophobicContact CG1-CE2 4.18Å; I11-F13 HydrophobicContact CG1-CZ 3.98Å; I11-F13 HydrophobicContact CG2-CE2 4.28Å; I11-F22 CarbonylContact C-O 3.49Å; I11-F22 WeakPolarHBondContact CA-O 3.21Å; I11-V23 HydrophobicContact CD1-CG2 3.98Å; I11-V23 HydrophobicContact CG1-CG2 4.13Å
12N77.7Confident70.1Confident37 Ų3768.2 Ų68.220%0.19838%0.384CS..EExtended strand (participates in β ladder)trans-121.5147.1169-136.5-44.1000112A21 F22 F52 P54N12-A21 WeakPolarHBondContact O-CA 3.23Å; N12-F22 PolarHBondContact N-O 2.9Å; N12-F22 PolarHBondContact O-N 3.36Å; N12-F52 HydrophobicContact CB-CD2 3.8Å; N12-F52 HydrophobicContact CB-CE2 3.34Å; N12-F52 HydrophobicContact CB-CZ 3.79Å; N12-F52 WeakPolarHBondContact ND2-CD2 3.43Å; N12-F52 WeakPolarHBondContact ND2-CE2 3.36Å; N12-P54 WeakPolarHBondContact ND2-CA 3.43Å
13F77.6Confident71.5Confident113 Ų11364.1 Ų64.150%0.49634%0.342SS..EExtended strand (participates in β ladder)trans-113119.1176-63.1-76.2000108.8I11 A21 I35I11-F13 HydrophobicContact CD1-CE1 4.07Å; I11-F13 HydrophobicContact CD1-CE2 4.2Å; I11-F13 HydrophobicContact CD1-CZ 3.58Å; I11-F13 HydrophobicContact CG1-CE1 4.43Å; I11-F13 HydrophobicContact CG1-CE2 4.18Å; I11-F13 HydrophobicContact CG1-CZ 3.98Å; I11-F13 HydrophobicContact CG2-CE2 4.28Å; F13-A21 HydrophobicContact CD1-CB 3.9Å; F13-A21 HydrophobicContact CE1-CB 3.85Å; F13-I35 HydrophobicContact CD1-CD1 3.6Å; F13-I35 HydrophobicContact CE1-CD1 4.12Å
14H69.2Low72.7Confident31 Ų3162.4 Ų62.414%0.14433%0.333CS..EExtended strand (participates in β ladder)trans-103.7123.8-178.9-162.4-76.9000110.5S16 Y20 F22 L56H14-S16 PolarHBondContact ND1-N 3.24Å; H14-S16 PolarHBondContact ND1-OG 3.26Å; H14-S16 PolarHBondContact O-N 2.95Å; H14-Y20 PolarHBondContact N-O 2.89Å; H14-Y20 PolarHBondContact O-N 3.47Å; H14-F22 HydrophobicContact CB-CD2 4.36Å; H14-F22 HydrophobicContact CB-CE2 4.14Å; H14-L56 WeakPolarHBondContact CE1-CD1 3.42Å; H14-L56 VanDerWaalsContact CE1-CG 3.46Å; H14-L56 WeakPolarHBondContact CE1-CG 3.22Å; H14-L56 WeakPolarHBondContact NE2-CD1 3.43Å; H14-L56 WeakPolarHBondContact NE2-CG 3.46Å
15N66.2Low73.9Confident133 Ų13356.1 Ų56.171%0.71130%0.304SS*.  trans-77.228.5-176.5-72.7-21.6000113.9
16S65.3Low74.9Confident19 Ų1955.6 Ų55.613%0.13329%0.293CS..SBendtrans-67.7164.5168.846.80000110.2H14 P18 Q19 Y20H14-S16 PolarHBondContact ND1-N 3.24Å; H14-S16 PolarHBondContact ND1-OG 3.26Å; H14-S16 PolarHBondContact O-N 2.95Å; S16-P18 VanDerWaalsContact C-C 3.48Å; S16-P18 CarbonylContact C-O 3.55Å; S16-P18 CarbonylContact O-C 3.57Å; S16-P18 PolarHBondContact OG-O 2.88Å; S16-Q19 WeakPolarHBondContact O-CA 2.96Å; S16-Q19 WeakPolarHBondContact O-CG 3.45Å; S16-Q19 PolarHBondContact O-N 3.08Å; S16-Y20 WeakPolarHBondContact OG-CD2 3.34Å
17V60.4Low76.3Confident131 Ų13155.5 Ų55.579%0.79429%0.289SS*.SBendtrans-109.8115166.5-179.10000107.3
18P66Low76.8Confident37 Ų3753.5 Ų53.524%0.2428%0.278CS..SBendcis-69.9159.5-3.929.6-32.7000113.2S16 Y20S16-P18 VanDerWaalsContact C-C 3.48Å; S16-P18 CarbonylContact C-O 3.55Å; S16-P18 CarbonylContact O-C 3.57Å; S16-P18 PolarHBondContact OG-O 2.88Å; P18-Y20 HydrophobicContact CB-CE1 4.47Å; P18-Y20 HydrophobicContact CG-CE1 3.66Å; P18-Y20 HydrophobicContact CG-CE2 4.42Å; P18-Y20 WeakPolarHBondContact CG-OH 3.23Å; P18-Y20 PolarHBondContact O-N 2.82Å
19Q75.2Confident77.2Confident81 Ų8151 Ų5138%0.37927%0.265SS..  trans-74.7123.9179.6-74-177.4-13.300109.8S16 I35S16-Q19 WeakPolarHBondContact O-CA 2.96Å; S16-Q19 WeakPolarHBondContact O-CG 3.45Å; S16-Q19 PolarHBondContact O-N 3.08Å; Q19-I35 HydrophobicContact CB-CB 4.4Å; Q19-I35 HydrophobicContact CB-CD1 3.99Å; Q19-I35 WeakPolarHBondContact O-CG1 3.44Å; Q19-I35 PolarHBondContact O-N 3.5Å
20Y79.7Confident77.6Confident21 Ų2146.6 Ų46.68%0.08225%0.246CC..EExtended strand (participates in β ladder)trans-106.5135.9-178.1-63.3-52.5000111H14 S16 P18 F22 I32 W33 I41 P75H14-Y20 PolarHBondContact N-O 2.89Å; H14-Y20 PolarHBondContact O-N 3.47Å; S16-Y20 WeakPolarHBondContact OG-CD2 3.34Å; P18-Y20 HydrophobicContact CB-CE1 4.47Å; P18-Y20 HydrophobicContact CG-CE1 3.66Å; P18-Y20 HydrophobicContact CG-CE2 4.42Å; P18-Y20 WeakPolarHBondContact CG-OH 3.23Å; P18-Y20 PolarHBondContact O-N 2.82Å; Y20-F22 HydrophobicContact CG-CE2 4.46Å; Y20-I32 HydrophobicContact CD1-CG2 4.36Å; Y20-I32 HydrophobicContact CG-CG2 4.38Å; Y20-W33 CarbonylContact C-O 2.97Å; Y20-W33 VanDerWaalsContact CA-O 3.26Å; Y20-W33 WeakPolarHBondContact CA-O 3.43Å; Y20-I41 HydrophobicContact CD1-CD1 3.58Å; Y20-I41 HydrophobicContact CE1-CD1 3.19Å; Y20-P75 HydrophobicContact CD2-CB 4.04Å; Y20-P75 HydrophobicContact CE2-CB 3.83Å
21A82.4Confident78.1Confident0 Ų046.3 Ų46.30%024%0.239CC..EExtended strand (participates in β ladder)trans-103.3122.3166.600000109.5M1 N12 F13 W33 I35M1-A21 HydrophobicContact CE-CB 4.11Å; M1-A21 HydrophobicContact SD-CB 4.45Å; N12-A21 WeakPolarHBondContact O-CA 3.23Å; F13-A21 HydrophobicContact CD1-CB 3.9Å; F13-A21 HydrophobicContact CE1-CB 3.85Å; A21-W33 HydrophobicContact CB-CB 4.26Å; A21-W33 PolarHBondContact N-O 3.33Å; A21-W33 PolarHBondContact O-N 3.31Å; A21-I35 HydrophobicContact CB-CD1 3.99Å; A21-I35 HydrophobicContact CB-CG1 3.81Å
22F82Confident78.2Confident3 Ų343.4 Ų43.41%0.01322%0.224CC..EExtended strand (participates in β ladder)trans-97.2115175.3-71.4-98.7000107.9I11 N12 H14 Y20 I32 I61 F73I11-F22 CarbonylContact C-O 3.49Å; I11-F22 WeakPolarHBondContact CA-O 3.21Å; N12-F22 PolarHBondContact N-O 2.9Å; N12-F22 PolarHBondContact O-N 3.36Å; H14-F22 HydrophobicContact CB-CD2 4.36Å; H14-F22 HydrophobicContact CB-CE2 4.14Å; Y20-F22 HydrophobicContact CG-CE2 4.46Å; F22-I32 HydrophobicContact CD1-CD1 4.08Å; F22-I32 HydrophobicContact CD1-CG1 3.73Å; F22-I32 HydrophobicContact CD1-CG2 4.48Å; F22-I32 HydrophobicContact CE1-CB 4.28Å; F22-I32 HydrophobicContact CE1-CD1 3.38Å; F22-I32 HydrophobicContact CE1-CG1 3.49Å; F22-I32 VanDerWaalsContact CE1-CG1 3.49Å; F22-I32 HydrophobicContact CE1-CG2 3.91Å; F22-I32 HydrophobicContact CE2-CG2 4.28Å; F22-I32 HydrophobicContact CZ-CD1 4.09Å; F22-I32 HydrophobicContact CZ-CG1 4.22Å; F22-I32 HydrophobicContact CZ-CG2 3.73Å; F22-I61 HydrophobicContact CD1-CD1 4.15Å; F22-I61 HydrophobicContact CD2-CD1 3.86Å; F22-I61 HydrophobicContact CE1-CD1 3.46Å; F22-I61 VanDerWaalsContact CE1-CD1 3.46Å; F22-I61 HydrophobicContact CE2-CD1 3.13Å; F22-I61 HydrophobicContact CG-CD1 4.35Å; F22-I61 HydrophobicContact CZ-CD1 2.94Å; F22-I61 HydrophobicContact CZ-CG1 4.41Å; F22-F73 AromaticContact CE1-CD1 3.82Å; F22-F73 HydrophobicContact CE1-CD1 3.82Å; F22-F73 AromaticContact CE1-CE1 3.8Å; F22-F73 HydrophobicContact CE1-CE1 3.8Å; F22-F73 HydrophobicContact CZ-CD1 4.23Å; F22-F73 AromaticContact CZ-CE1 3.99Å; F22-F73 HydrophobicContact CZ-CE1 3.99Å
23V85Confident78.5Confident0 Ų043 Ų430%022%0.22CC..EExtended strand (participates in β ladder)trans-113.5113-175.7-173.70000108.4L3 I8 I11 I25 C30 R31L3-V23 HydrophobicContact CD1-CB 4.39Å; L3-V23 HydrophobicContact CD1-CG1 3.96Å; L3-V23 HydrophobicContact CD1-CG2 4.14Å; I8-V23 HydrophobicContact CB-CG1 4.41Å; I8-V23 HydrophobicContact CD1-CG1 4.19Å; I8-V23 HydrophobicContact CG1-CG1 3.93Å; I8-V23 HydrophobicContact CG2-CG1 3.81Å; I11-V23 HydrophobicContact CD1-CG2 3.98Å; I11-V23 HydrophobicContact CG1-CG2 4.13Å; V23-I25 HydrophobicContact CG1-CG1 4.3Å; V23-C30 WeakPolarHBondContact O-CA 3.4Å; V23-R31 PolarHBondContact N-O 2.9Å; V23-R31 PolarHBondContact O-N 2.77Å
24L84.3Confident78.8Confident1 Ų138.4 Ų38.41%0.00520%0.2CC..EExtended strand (participates in β ladder)trans-84.5129.8172.5-168.767.3000109.6K9 D10 C30 I49 T50 F52K9-L24 HydrophobicContact CB-CB 4.5Å; K9-L24 HydrophobicContact CB-CD2 4.33Å; K9-L24 HydrophobicContact CB-CG 4.31Å; K9-L24 HydrophobicContact CD-CD2 3.88Å; K9-L24 HydrophobicContact CD-CG 4.47Å; K9-L24 HydrophobicContact CG-CD2 4.29Å; K9-L24 PolarHBondContact N-O 2.83Å; D10-L24 HydrophobicContact CB-CB 4.13Å; D10-L24 HydrophobicContact CB-CD2 4.39Å; D10-L24 PolarHBondContact N-O 3.13Å; D10-L24 PolarHBondContact O-N 2.88Å; L24-C30 HydrophobicContact CD1-CB 4.49Å; L24-I49 HydrophobicContact CD1-CB 3.93Å; L24-I49 HydrophobicContact CD1-CG2 3.7Å; L24-I49 WeakPolarHBondContact CD1-O 3.45Å; L24-T50 WeakPolarHBondContact CD2-O 3.47Å; L24-F52 HydrophobicContact CB-CE1 4.03Å
25I84.2Confident79.4Confident7 Ų739.4 Ų39.44%0.03621%0.206CC..EExtended strand (participates in β ladder)trans-110.7155.1-175.6-60.2178.6000109.8L3 N7 V23 D27 L28 S29 R31L3-I25 HydrophobicContact CD2-CD1 3.83Å; L3-I25 HydrophobicContact CD2-CG1 4.48Å; N7-I25 HydrophobicContact CB-CG2 4.22Å; N7-I25 CarbonylContact O-C 3.54Å; N7-I25 VanDerWaalsContact O-CA 3.23Å; N7-I25 WeakPolarHBondContact O-CA 3.49Å; N7-I25 VanDerWaalsContact O-CG2 3.3Å; N7-I25 WeakPolarHBondContact O-CG2 3.33Å; V23-I25 HydrophobicContact CG1-CG1 4.3Å; I25-D27 VanDerWaalsContact CB-OD1 3.3Å; I25-D27 WeakPolarHBondContact CB-OD1 3.42Å; I25-D27 VanDerWaalsContact CG2-OD1 3.24Å; I25-D27 WeakPolarHBondContact CG2-OD1 3.19Å; I25-D27 PolarHBondContact O-N 3.41Å; I25-D27 VanDerWaalsContact O-N 3.13Å; I25-L28 WeakPolarHBondContact O-CA 3.18Å; I25-L28 PolarHBondContact O-N 2.73Å; I25-S29 PolarHBondContact N-O 3.5Å; I25-R31 HydrophobicContact CD1-CB 4.24Å; I25-R31 HydrophobicContact CD1-CG 3.63Å
26D79.6Confident80.1Confident93 Ų9339.6 Ų39.650%0.49720%0.203SC..THydrogen-bonded Turntrans-57.5-23.2178.5-72.1-27.3000114.5N7 L28N7-D26 WeakPolarHBondContact CA-OD2 3.36Å; N7-D26 PolarHBondContact O-N 2.93Å; D26-L28 PolarHBondContact O-N 2.79Å
27D82.5Confident80.9Confident95 Ų9541.1 Ų41.151%0.50822%0.216SC..THydrogen-bonded Turntrans-76.15.1172.869.2-4.1000113.4I25 S29I25-D27 VanDerWaalsContact CB-OD1 3.3Å; I25-D27 WeakPolarHBondContact CB-OD1 3.42Å; I25-D27 VanDerWaalsContact CG2-OD1 3.24Å; I25-D27 WeakPolarHBondContact CG2-OD1 3.19Å; I25-D27 PolarHBondContact O-N 3.41Å; I25-D27 VanDerWaalsContact O-N 3.13Å; D27-S29 VanDerWaalsContact CG-OG 3.28Å; D27-S29 PolarHBondContact O-N 2.6Å; D27-S29 VanDerWaalsContact OD1-CB 3.23Å; D27-S29 WeakPolarHBondContact OD1-CB 3.36Å; D27-S29 PolarHBondContact OD1-N 2.88Å; D27-S29 PolarHBondContact OD1-OG 3.1Å; D27-S29 PolarHBondContact OD2-OG 2.75Å
28L82.9Confident81.9Confident31 Ų3139.1 Ų39.116%0.16221%0.208CC..SBendtrans62.923.2-176.5-49.5179.6000113.4I25 D26 K48 I49 T50 K66I25-L28 WeakPolarHBondContact O-CA 3.18Å; I25-L28 PolarHBondContact O-N 2.73Å; D26-L28 PolarHBondContact O-N 2.79Å; L28-K48 HydrophobicContact CB-CB 4.16Å; L28-K48 HydrophobicContact CD1-CB 4.12Å; L28-K48 HydrophobicContact CD1-CG 4.5Å; L28-K48 CarbonylContact O-C 3.45Å; L28-K48 WeakPolarHBondContact O-CA 3.38Å; L28-I49 PolarHBondContact O-N 3.26Å; L28-T50 HydrophobicContact CD2-CG2 4.04Å; L28-K66 HydrophobicContact CD1-CB 4.49Å; L28-K66 HydrophobicContact CD1-CD 3.86Å
29S84Confident82.6Confident3 Ų342.9 Ų42.92%0.02122%0.22CC..  trans-91.2145.2166.573.40000111.3I25 D27 I44I25-S29 PolarHBondContact N-O 3.5Å; D27-S29 VanDerWaalsContact CG-OG 3.28Å; D27-S29 PolarHBondContact O-N 2.6Å; D27-S29 VanDerWaalsContact OD1-CB 3.23Å; D27-S29 WeakPolarHBondContact OD1-CB 3.36Å; D27-S29 PolarHBondContact OD1-N 2.88Å; D27-S29 PolarHBondContact OD1-OG 3.1Å; D27-S29 PolarHBondContact OD2-OG 2.75Å; S29-I44 CarbonylContact C-O 3.53Å; S29-I44 VanDerWaalsContact CA-O 3.23Å; S29-I44 WeakPolarHBondContact CA-O 3.4Å
30C86.2Confident83.1Confident0 Ų042.7 Ų42.70%022%0.221CC..EExtended strand (participates in β ladder)trans-104.9119.4170.2-176.90000109.3V23 L24 S43 I44 I49V23-C30 WeakPolarHBondContact O-CA 3.4Å; L24-C30 HydrophobicContact CD1-CB 4.49Å; C30-S43 CarbonylContact O-C 3.58Å; C30-S43 WeakPolarHBondContact O-CA 3.26Å; C30-I44 HydrophobicContact CB-CB 4.36Å; C30-I44 PolarHBondContact N-O 2.81Å; C30-I44 PolarHBondContact O-N 2.79Å; C30-I49 HydrophobicContact CB-CB 4.38Å; C30-I49 HydrophobicContact CB-CD1 3.34Å; C30-I49 HydrophobicContact CB-CG1 4.45Å; C30-I49 HydrophobicContact CB-CG2 4.42Å
31R86.7Confident83.1Confident75 Ų7544.3 Ų44.328%0.28323%0.231SC..EExtended strand (participates in β ladder)trans-103.5129.5177.6-71.3-165.5-164156.87.5110.4V23 I25 L40V23-R31 PolarHBondContact N-O 2.9Å; V23-R31 PolarHBondContact O-N 2.77Å; I25-R31 HydrophobicContact CD1-CB 4.24Å; I25-R31 HydrophobicContact CD1-CG 3.63Å; R31-L40 HydrophobicContact CB-CD1 3.65Å; R31-L40 HydrophobicContact CG-CD1 4.07Å
32I85Confident83.2Confident1 Ų147.2 Ų47.21%0.00524%0.244CC..EExtended strand (participates in β ladder)trans-108.2118.2-175-51.6177.8000108.5Y20 F22 I41 H42 I44 F73Y20-I32 HydrophobicContact CD1-CG2 4.36Å; Y20-I32 HydrophobicContact CG-CG2 4.38Å; F22-I32 HydrophobicContact CD1-CD1 4.08Å; F22-I32 HydrophobicContact CD1-CG1 3.73Å; F22-I32 HydrophobicContact CD1-CG2 4.48Å; F22-I32 HydrophobicContact CE1-CB 4.28Å; F22-I32 HydrophobicContact CE1-CD1 3.38Å; F22-I32 HydrophobicContact CE1-CG1 3.49Å; F22-I32 VanDerWaalsContact CE1-CG1 3.49Å; F22-I32 HydrophobicContact CE1-CG2 3.91Å; F22-I32 HydrophobicContact CE2-CG2 4.28Å; F22-I32 HydrophobicContact CZ-CD1 4.09Å; F22-I32 HydrophobicContact CZ-CG1 4.22Å; F22-I32 HydrophobicContact CZ-CG2 3.73Å; I32-I41 PolarHBondContact O-N 2.88Å; I32-H42 HydrophobicContact CB-CB 4.35Å; I32-H42 HydrophobicContact CD1-CB 4.24Å; I32-H42 PolarHBondContact N-O 2.87Å; I32-H42 PolarHBondContact O-N 3.06Å; I32-I44 HydrophobicContact CD1-CD1 4.1Å; I32-I44 HydrophobicContact CD1-CG1 4.48Å; I32-F73 HydrophobicContact CD1-CD1 4Å; I32-F73 HydrophobicContact CD1-CD2 4.46Å; I32-F73 HydrophobicContact CD1-CE1 3.25Å; I32-F73 HydrophobicContact CD1-CE2 3.78Å; I32-F73 HydrophobicContact CD1-CZ 3.11Å
33W85.1Confident83.3Confident27 Ų2749.4 Ų49.410%0.10226%0.26CS..EExtended strand (participates in β ladder)trans-111.8137.8-176.3-69.379.5000111.1M1 L3 Y20 A21 I35 K39 L40M1-W33 HydrophobicContact CB-CD2 4.18Å; M1-W33 HydrophobicContact CB-CE3 3.96Å; M1-W33 HydrophobicContact CB-CH2 4.22Å; M1-W33 HydrophobicContact CB-CZ2 4.39Å; M1-W33 HydrophobicContact CB-CZ3 3.99Å; M1-W33 HydrophobicContact CG-CD2 4.17Å; M1-W33 HydrophobicContact CG-CE3 3.9Å; M1-W33 HydrophobicContact CG-CZ3 4.35Å; M1-W33 WeakPolarHBondContact O-CH2 3.45Å; M1-W33 WeakPolarHBondContact O-CZ2 3.15Å; M1-W33 HydrophobicContact SD-CB 3.58Å; M1-W33 VanDerWaalsContact SD-CB 3.58Å; M1-W33 HydrophobicContact SD-CD2 3.66Å; M1-W33 HydrophobicContact SD-CE3 3.93Å; M1-W33 HydrophobicContact SD-CG 3.5Å; L3-W33 HydrophobicContact CD1-CZ2 3.98Å; L3-W33 HydrophobicContact CG-CZ2 4.19Å; Y20-W33 CarbonylContact C-O 2.97Å; Y20-W33 VanDerWaalsContact CA-O 3.26Å; Y20-W33 WeakPolarHBondContact CA-O 3.43Å; A21-W33 HydrophobicContact CB-CB 4.26Å; A21-W33 PolarHBondContact N-O 3.33Å; A21-W33 PolarHBondContact O-N 3.31Å; W33-I35 PolarHBondContact O-N 3.45Å; W33-K39 WeakPolarHBondContact CA-O 3.48Å; W33-L40 HydrophobicContact CD2-CB 4.18Å; W33-L40 HydrophobicContact CD2-CD1 4.23Å; W33-L40 HydrophobicContact CE3-CB 4.19Å; W33-L40 VanDerWaalsContact CE3-N 3.31Å; W33-L40 HydrophobicContact CG-CD1 4.39Å; W33-L40 HydrophobicContact CH2-CB 3.95Å; W33-L40 HydrophobicContact CZ2-CB 3.96Å; W33-L40 HydrophobicContact CZ2-CD1 4.14Å; W33-L40 HydrophobicContact CZ3-CB 4.07Å
34D83.8Confident83.1Confident17 Ų1749.8 Ų49.89%0.09126%0.262CS..EExtended strand (participates in β ladder)trans-78.2116.3162-168.6-35.4000107.4Q36 A37 C38 K39 I41D34-Q36 PolarHBondContact OD1-N 3.04Å; D34-A37 HydrophobicContact CB-CB 3.97Å; D34-A37 PolarHBondContact OD1-N 3.36Å; D34-A37 WeakPolarHBondContact OD2-CB 3.47Å; D34-C38 WeakPolarHBondContact O-CA 3.32Å; D34-C38 PolarHBondContact O-N 2.91Å; D34-K39 HydrophobicContact CB-CG 3.95Å; D34-K39 PolarHBondContact N-O 3.12Å; D34-K39 PolarHBondContact O-N 3.31Å; D34-I41 HydrophobicContact CB-CD1 3.51Å; D34-I41 HydrophobicContact CB-CG1 3.85Å
35I80.5Confident82.6Confident52 Ų5253.1 Ų53.127%0.26729%0.285SS..THydrogen-bonded Turntrans-69.8-41.8-179.4-59.3174.8000110F13 Q19 A21 W33 C38F13-I35 HydrophobicContact CD1-CD1 3.6Å; F13-I35 HydrophobicContact CE1-CD1 4.12Å; Q19-I35 HydrophobicContact CB-CB 4.4Å; Q19-I35 HydrophobicContact CB-CD1 3.99Å; Q19-I35 WeakPolarHBondContact O-CG1 3.44Å; Q19-I35 PolarHBondContact O-N 3.5Å; A21-I35 HydrophobicContact CB-CD1 3.99Å; A21-I35 HydrophobicContact CB-CG1 3.81Å; W33-I35 PolarHBondContact O-N 3.45Å; I35-C38 PolarHBondContact O-N 3.3Å; I35-C38 PolarHBondContact O-SG 2.91Å
36Q80.9Confident81.6Confident138 Ų13858.3 Ų58.365%0.64532%0.319SS*.THydrogen-bonded Turntrans-69.2-44.7-176.9-71.2-179.8-20.300111D34 C38D34-Q36 PolarHBondContact OD1-N 3.04Å; Q36-C38 VanDerWaalsContact C-N 3.29Å
37A82.6Confident81.3Confident50 Ų5056.4 Ų56.441%0.41331%0.307SS..THydrogen-bonded Turntrans-84.3-2.9177.300000113.5D34 K39D34-A37 HydrophobicContact CB-CB 3.97Å; D34-A37 PolarHBondContact OD1-N 3.36Å; D34-A37 WeakPolarHBondContact OD2-CB 3.47Å; A37-K39 HydrophobicContact CB-CD 3.69Å; A37-K39 HydrophobicContact CB-CG 3.78Å; A37-K39 PolarHBondContact O-N 2.87Å; A37-K39 VanDerWaalsContact O-N 3.08Å
38C80.4Confident81.4Confident90 Ų9057.4 Ų57.461%0.60831%0.307SS*.THydrogen-bonded Turntrans49.732.4-178.5-78.10000114.2D34 I35 Q36D34-C38 WeakPolarHBondContact O-CA 3.32Å; D34-C38 PolarHBondContact O-N 2.91Å; I35-C38 PolarHBondContact O-N 3.3Å; I35-C38 PolarHBondContact O-SG 2.91Å; Q36-C38 VanDerWaalsContact C-N 3.29Å
39K82.7Confident81.5Confident116 Ų11656 Ų5650%0.50430%0.3SS..EExtended strand (participates in β ladder)trans-121.9144.9-173.168-173.9178.4-173.60111.6W33 D34 A37 I41W33-K39 WeakPolarHBondContact CA-O 3.48Å; D34-K39 HydrophobicContact CB-CG 3.95Å; D34-K39 PolarHBondContact N-O 3.12Å; D34-K39 PolarHBondContact O-N 3.31Å; A37-K39 HydrophobicContact CB-CD 3.69Å; A37-K39 HydrophobicContact CB-CG 3.78Å; A37-K39 PolarHBondContact O-N 2.87Å; A37-K39 VanDerWaalsContact O-N 3.08Å; K39-I41 HydrophobicContact CG-CG1 4.49Å; K39-I41 PolarHBondContact O-N 2.86Å
40L83.7Confident81.6Confident76 Ų7656 Ų5640%0.39830%0.3SS..EExtended strand (participates in β ladder)trans-71.3125.1168.9179.669.2000108.1R31 W33R31-L40 HydrophobicContact CB-CD1 3.65Å; R31-L40 HydrophobicContact CG-CD1 4.07Å; W33-L40 HydrophobicContact CD2-CB 4.18Å; W33-L40 HydrophobicContact CD2-CD1 4.23Å; W33-L40 HydrophobicContact CE3-CB 4.19Å; W33-L40 VanDerWaalsContact CE3-N 3.31Å; W33-L40 HydrophobicContact CG-CD1 4.39Å; W33-L40 HydrophobicContact CH2-CB 3.95Å; W33-L40 HydrophobicContact CZ2-CB 3.96Å; W33-L40 HydrophobicContact CZ2-CD1 4.14Å; W33-L40 HydrophobicContact CZ3-CB 4.07Å
41I81Confident81.5Confident55 Ų5556.3 Ų56.328%0.28230%0.302SS..EExtended strand (participates in β ladder)trans-97.5-45.5179.7-54.2169.9000110.8Y20 I32 D34 K39 F78Y20-I41 HydrophobicContact CD1-CD1 3.58Å; Y20-I41 HydrophobicContact CE1-CD1 3.19Å; I32-I41 PolarHBondContact O-N 2.88Å; D34-I41 HydrophobicContact CB-CD1 3.51Å; D34-I41 HydrophobicContact CB-CG1 3.85Å; K39-I41 HydrophobicContact CG-CG1 4.49Å; K39-I41 PolarHBondContact O-N 2.86Å; I41-F78 HydrophobicContact CB-CE1 4.3Å; I41-F78 HydrophobicContact CG2-CD1 4.45Å; I41-F78 HydrophobicContact CG2-CE1 3.42Å; I41-F78 VanDerWaalsContact CG2-CE1 3.42Å; I41-F78 HydrophobicContact CG2-CE2 4.29Å; I41-F78 HydrophobicContact CG2-CZ 3.33Å
42H83.5Confident81.2Confident62 Ų6253.4 Ų53.429%0.28729%0.292SS..EExtended strand (participates in β ladder)trans-149.7152.1-173.6-163.9-65.6000111I32 F78I32-H42 HydrophobicContact CB-CB 4.35Å; I32-H42 HydrophobicContact CD1-CB 4.24Å; I32-H42 PolarHBondContact N-O 2.87Å; I32-H42 PolarHBondContact O-N 3.06Å; H42-F78 HydrophobicContact CB-CD1 3.66Å; H42-F78 HydrophobicContact CB-CE1 4.03Å; H42-F78 AromaticContact CD2-CD1 3.63Å; H42-F78 AromaticContact CD2-CG 3.8Å; H42-F78 AromaticContact CG-CD1 3.86Å
43S84.7Confident80.8Confident48 Ų4853.6 Ų53.634%0.33629%0.293SS..EExtended strand (participates in β ladder)trans-129127.9171.6-172.70000110.1C30C30-S43 CarbonylContact O-C 3.58Å; C30-S43 WeakPolarHBondContact O-CA 3.26Å
44I81.7Confident80Confident9 Ų955.9 Ų55.95%0.04631%0.311CS..EExtended strand (participates in β ladder)trans-104.8107.2176.1-50.1170.5000107.3S29 C30 I32 Q47 I49 L63 F73S29-I44 CarbonylContact C-O 3.53Å; S29-I44 VanDerWaalsContact CA-O 3.23Å; S29-I44 WeakPolarHBondContact CA-O 3.4Å; C30-I44 HydrophobicContact CB-CB 4.36Å; C30-I44 PolarHBondContact N-O 2.81Å; C30-I44 PolarHBondContact O-N 2.79Å; I32-I44 HydrophobicContact CD1-CD1 4.1Å; I32-I44 HydrophobicContact CD1-CG1 4.48Å; I44-Q47 HydrophobicContact CG2-CB 4.4Å; I44-I49 HydrophobicContact CB-CD1 3.68Å; I44-I49 HydrophobicContact CD1-CD1 4.17Å; I44-I49 HydrophobicContact CG2-CD1 3.53Å; I44-L63 HydrophobicContact CD1-CD1 3.72Å; I44-F73 HydrophobicContact CD1-CB 4.49Å; I44-F73 HydrophobicContact CD1-CD2 3.56Å; I44-F73 HydrophobicContact CD1-CE2 3.93Å; I44-F73 HydrophobicContact CD1-CG 3.99Å; I44-F73 HydrophobicContact CG1-CD2 4.49Å
45S72.1Confident79.3Confident71 Ų7156.9 Ų56.950%0.49732%0.32SS..  trans-116.7-40.3-17457.80000116.6Q47 K48S45-Q47 PolarHBondContact O-N 3.03Å; S45-Q47 VanDerWaalsContact O-N 3.1Å; S45-K48 PolarHBondContact O-N 3.18Å
46P64.1Low78.6Confident116 Ų11657.5 Ų57.575%0.75332%0.323SS*.THydrogen-bonded Turntrans-70.3-16.5-171.427.1-32.9000113.2
47Q73.1Confident77.9Confident52 Ų5252.2 Ų52.224%0.24330%0.299CS..THydrogen-bonded Turntrans-87.2-4.1-172.4-68.5170.3-1900114.4I44 S45 I49 T65 L71 C80I44-Q47 HydrophobicContact CG2-CB 4.4Å; S45-Q47 PolarHBondContact O-N 3.03Å; S45-Q47 VanDerWaalsContact O-N 3.1Å; Q47-I49 HydrophobicContact CB-CG1 4.45Å; Q47-I49 PolarHBondContact O-N 2.93Å; Q47-T65 HydrophobicContact CB-CG2 4.35Å; Q47-T65 VanDerWaalsContact O-CB 3.28Å; Q47-T65 WeakPolarHBondContact O-CB 3.3Å; Q47-T65 WeakPolarHBondContact O-CG2 3.4Å; Q47-L71 HydrophobicContact CB-CD1 3.81Å; Q47-L71 HydrophobicContact CG-CD1 3.8Å; Q47-C80 PolarHBondContact OE1-SG 3.13Å
48K84.2Confident77.1Confident117 Ų11757.6 Ų57.651%0.50932%0.321SS..  trans4765.3179.5-61.8177.8-177169.40112.6L28 S45 T65 K66L28-K48 HydrophobicContact CB-CB 4.16Å; L28-K48 HydrophobicContact CD1-CB 4.12Å; L28-K48 HydrophobicContact CD1-CG 4.5Å; L28-K48 CarbonylContact O-C 3.45Å; L28-K48 WeakPolarHBondContact O-CA 3.38Å; S45-K48 PolarHBondContact O-N 3.18Å; K48-T65 CarbonylContact O-C 3.58Å; K48-T65 WeakPolarHBondContact O-CA 3.24Å; K48-K66 HydrophobicContact CB-CB 4.04Å; K48-K66 PolarHBondContact O-N 3.34Å
49I86.3Confident76.5Confident0 Ų054.9 Ų54.90%031%0.308CS..EExtended strand (participates in β ladder)trans-69.9139.1-177.2-62.1163.1000109L24 L28 C30 I44 Q47 L63L24-I49 HydrophobicContact CD1-CB 3.93Å; L24-I49 HydrophobicContact CD1-CG2 3.7Å; L24-I49 WeakPolarHBondContact CD1-O 3.45Å; L28-I49 PolarHBondContact O-N 3.26Å; C30-I49 HydrophobicContact CB-CB 4.38Å; C30-I49 HydrophobicContact CB-CD1 3.34Å; C30-I49 HydrophobicContact CB-CG1 4.45Å; C30-I49 HydrophobicContact CB-CG2 4.42Å; I44-I49 HydrophobicContact CB-CD1 3.68Å; I44-I49 HydrophobicContact CD1-CD1 4.17Å; I44-I49 HydrophobicContact CG2-CD1 3.53Å; Q47-I49 HydrophobicContact CB-CG1 4.45Å; Q47-I49 PolarHBondContact O-N 2.93Å; I49-L63 HydrophobicContact CD1-CD1 3.84Å; I49-L63 HydrophobicContact CG2-CB 4.49Å
50T85.9Confident76.3Confident5 Ų550.4 Ų50.43%0.03129%0.291CS..EExtended strand (participates in β ladder)trans-126.6-20.7-17949.60000113.4L24 L28 G64 T65 K66 E130 I131L24-T50 WeakPolarHBondContact CD2-O 3.47Å; L28-T50 HydrophobicContact CD2-CG2 4.04Å; T50-G64 PolarHBondContact N-O 2.96Å; T50-G64 PolarHBondContact OG1-O 3.13Å; T50-T65 VanDerWaalsContact OG1-C 3.23Å; T50-T65 PolarHBondContact OG1-O 2.84Å; T50-K66 HydrophobicContact CG2-CB 3.8Å; T50-K66 HydrophobicContact CG2-CG 4.44Å; T50-E130 HydrophobicContact CG2-CG 4.03Å; T50-I131 VanDerWaalsContact CB-O 3.26Å; T50-I131 WeakPolarHBondContact CB-O 3.07Å; T50-I131 PolarHBondContact OG1-O 3.23Å
51A83.6Confident76Confident5 Ų547.1 Ų47.14%0.04127%0.274CS..EExtended strand (participates in β ladder)trans-151.2160.5177.700000111.5G64 I131 F134A51-G64 PolarHBondContact N-O 2.89Å; A51-G64 PolarHBondContact O-N 3Å; A51-I131 HydrophobicContact CB-CG2 4.05Å; A51-F134 HydrophobicContact CB-CD1 3.89Å; A51-F134 HydrophobicContact CB-CE1 3.77Å
52F80.9Confident76Confident15 Ų1544.6 Ų44.67%0.06626%0.261CS..EExtended strand (participates in β ladder)trans-140.2155.216949.2-110.9000110D10 N12 L24 L63 F134D10-F52 HydrophobicContact CB-CE1 4.13Å; D10-F52 HydrophobicContact CB-CZ 3.86Å; D10-F52 WeakPolarHBondContact OD2-CZ 3.5Å; N12-F52 HydrophobicContact CB-CD2 3.8Å; N12-F52 HydrophobicContact CB-CE2 3.34Å; N12-F52 HydrophobicContact CB-CZ 3.79Å; N12-F52 WeakPolarHBondContact ND2-CD2 3.43Å; N12-F52 WeakPolarHBondContact ND2-CE2 3.36Å; L24-F52 HydrophobicContact CB-CE1 4.03Å; F52-L63 HydrophobicContact CB-CD2 3.66Å; F52-F134 VanDerWaalsContact C-CZ 3.49Å
53S76.3Confident76.1Confident5 Ų541.6 Ų41.64%0.03525%0.247CC..  trans-83.9143.6173.5-175.30000110.4S55 P62 F134S53-S55 VanDerWaalsContact C-N 3.26Å; S53-S55 PolarHBondContact O-N 2.76Å; S53-S55 PolarHBondContact OG-N 2.82Å; S53-S55 PolarHBondContact OG-O 3.33Å; S53-S55 PolarHBondContact OG-OG 2.81Å; S53-P62 PolarHBondContact N-O 3.2Å; S53-F134 VanDerWaalsContact CB-CE2 3.43Å
54P67.5Low76.2Confident75 Ų7539.3 Ų39.349%0.48723%0.231SC..SBendtrans-70.1-21170.329.3-34.7000113.5N12N12-P54 WeakPolarHBondContact ND2-CA 3.43Å
55S69Low76.5Confident38 Ų3838.9 Ų38.927%0.26623%0.229SC..SBendtrans-99.2140.2-179.341.80000112.3S53 T136S53-S55 VanDerWaalsContact C-N 3.26Å; S53-S55 PolarHBondContact O-N 2.76Å; S53-S55 PolarHBondContact OG-N 2.82Å; S53-S55 PolarHBondContact OG-O 3.33Å; S53-S55 PolarHBondContact OG-OG 2.81Å; S55-T136 WeakPolarHBondContact OG-CB 3.39Å
56L67.2Low77.1Confident64 Ų6437.9 Ų37.934%0.33522%0.216SC..  trans-78.1145.7169.9-70.3172.3000111.4H14 C60 I61H14-L56 WeakPolarHBondContact CE1-CD1 3.42Å; H14-L56 VanDerWaalsContact CE1-CG 3.46Å; H14-L56 WeakPolarHBondContact CE1-CG 3.22Å; H14-L56 WeakPolarHBondContact NE2-CD1 3.43Å; H14-L56 WeakPolarHBondContact NE2-CG 3.46Å; L56-C60 WeakPolarHBondContact CA-O 3.28Å; L56-C60 WeakPolarHBondContact CD2-O 3.3Å; L56-I61 HydrophobicContact CD2-CB 4.41Å; L56-I61 HydrophobicContact CD2-CD1 4.21Å; L56-I61 HydrophobicContact CD2-CG1 3.28Å
57I65.6Low77.9Confident27 Ų2736.3 Ų36.314%0.13820%0.201CC..BIsolated β-bridgetrans-117.8119.2167.3-52.5171.6000107.2G59 C60 P62 T136 L172I57-G59 PolarHBondContact O-N 2.85Å; I57-G59 VanDerWaalsContact O-N 3.12Å; I57-C60 PolarHBondContact N-O 3.03Å; I57-C60 WeakPolarHBondContact O-CA 3.37Å; I57-C60 WeakPolarHBondContact O-CB 3.41Å; I57-C60 PolarHBondContact O-N 2.98Å; I57-P62 HydrophobicContact CD1-CB 4.24Å; I57-P62 HydrophobicContact CD1-CG 3.63Å; I57-P62 HydrophobicContact CG1-CG 4.06Å; I57-T136 HydrophobicContact CD1-CG2 4.2Å; I57-T136 HydrophobicContact CG1-CG2 4.12Å; I57-L172 HydrophobicContact CD1-CD1 3.35Å; I57-L172 HydrophobicContact CD1-CD2 3.47Å; I57-L172 VanDerWaalsContact CD1-CD2 3.47Å; I57-L172 HydrophobicContact CD1-CG 3.99Å; I57-L172 HydrophobicContact CG1-CD1 4.1Å; I57-L172 HydrophobicContact CG2-CD1 4.41Å
58N66.3Low78.4Confident164 Ų16433.9 Ų33.988%0.87719%0.19SC*.THydrogen-bonded Turntrans51.934.9-179.3-62.8-23.3000113.8C60N58-C60 PolarHBondContact O-N 2.84Å
59G67.9Low78.5Confident33 Ų3330.9 Ų30.934%0.3418%0.178SC..THydrogen-bonded Turntrans770.4-177.600000115I57 P75I57-G59 PolarHBondContact O-N 2.85Å; I57-G59 VanDerWaalsContact O-N 3.12Å; G59-P75 WeakPolarHBondContact O-CD 3.29Å; G59-P75 WeakPolarHBondContact O-CG 3.2Å
60C77.2Confident78.5Confident21 Ų2131.2 Ų31.214%0.14218%0.179CC..BIsolated β-bridgetrans-105.2154.1176.4-62.70000111.3L56 I57 N58 S72 F73 C74L56-C60 WeakPolarHBondContact CA-O 3.28Å; L56-C60 WeakPolarHBondContact CD2-O 3.3Å; I57-C60 PolarHBondContact N-O 3.03Å; I57-C60 WeakPolarHBondContact O-CA 3.37Å; I57-C60 WeakPolarHBondContact O-CB 3.41Å; I57-C60 PolarHBondContact O-N 2.98Å; N58-C60 PolarHBondContact O-N 2.84Å; C60-S72 WeakPolarHBondContact CB-OG 3.15Å; C60-F73 CarbonylContact C-O 3.12Å; C60-F73 VanDerWaalsContact CA-O 3.32Å; C60-F73 WeakPolarHBondContact CA-O 3.31Å; C60-F73 WeakPolarHBondContact CB-O 3.22Å; C60-C74 VanDerWaalsContact SG-CB 3.56Å
61I77.9Confident78.5Confident7 Ų731.1 Ų31.14%0.03618%0.178CC..EExtended strand (participates in β ladder)trans-101.7117.1-178.9-64.1164.8000107.8F22 L56 L63 F73F22-I61 HydrophobicContact CD1-CD1 4.15Å; F22-I61 HydrophobicContact CD2-CD1 3.86Å; F22-I61 HydrophobicContact CE1-CD1 3.46Å; F22-I61 VanDerWaalsContact CE1-CD1 3.46Å; F22-I61 HydrophobicContact CE2-CD1 3.13Å; F22-I61 HydrophobicContact CG-CD1 4.35Å; F22-I61 HydrophobicContact CZ-CD1 2.94Å; F22-I61 HydrophobicContact CZ-CG1 4.41Å; L56-I61 HydrophobicContact CD2-CB 4.41Å; L56-I61 HydrophobicContact CD2-CD1 4.21Å; L56-I61 HydrophobicContact CD2-CG1 3.28Å; I61-L63 HydrophobicContact CG2-CD2 3.91Å; I61-F73 HydrophobicContact CD1-CD1 4.45Å; I61-F73 PolarHBondContact N-O 2.89Å; I61-F73 PolarHBondContact O-N 2.68Å
62P81.8Confident78.6Confident2 Ų231.8 Ų31.81%0.01318%0.183CC..EExtended strand (participates in β ladder)trans-74139.817323.3-16.2000108.9S53 I57 L71 F134S53-P62 PolarHBondContact N-O 3.2Å; I57-P62 HydrophobicContact CD1-CB 4.24Å; I57-P62 HydrophobicContact CD1-CG 3.63Å; I57-P62 HydrophobicContact CG1-CG 4.06Å; P62-L71 CarbonylContact C-O 3.55Å; P62-L71 WeakPolarHBondContact CA-O 3.23Å; P62-F134 VanDerWaalsContact C-CZ 3.46Å; P62-F134 HydrophobicContact CB-CE2 3.68Å; P62-F134 HydrophobicContact CB-CZ 4.26Å; P62-F134 HydrophobicContact CG-CE2 3.9Å; P62-F134 WeakPolarHBondContact O-CZ 3.36Å
63L85.3Confident78.7Confident0 Ų031.1 Ų31.10%018%0.18CC..EExtended strand (participates in β ladder)trans-127.3138.2-178.1-58.3175000108.8I44 I49 F52 I61 I70 L71 F73I44-L63 HydrophobicContact CD1-CD1 3.72Å; I49-L63 HydrophobicContact CD1-CD1 3.84Å; I49-L63 HydrophobicContact CG2-CB 4.49Å; F52-L63 HydrophobicContact CB-CD2 3.66Å; I61-L63 HydrophobicContact CG2-CD2 3.91Å; L63-I70 WeakPolarHBondContact O-CA 3.36Å; L63-L71 HydrophobicContact CB-CB 4.3Å; L63-L71 PolarHBondContact N-O 2.89Å; L63-L71 PolarHBondContact O-N 3.21Å; L63-F73 HydrophobicContact CD1-CB 3.62Å; L63-F73 HydrophobicContact CD1-CG 4.38Å; L63-F73 HydrophobicContact CG-CB 4.19Å
64G87.4Confident78.9Confident0 Ų032.3 Ų32.30%019%0.188CC..EExtended strand (participates in β ladder)trans-107.9139.217500000110.6T50 A51T50-G64 PolarHBondContact N-O 2.96Å; T50-G64 PolarHBondContact OG1-O 3.13Å; A51-G64 PolarHBondContact N-O 2.89Å; A51-G64 PolarHBondContact O-N 3Å
65T87.9Confident79.1Confident0 Ų028.9 Ų28.90%017%0.166CC..EExtended strand (participates in β ladder)trans-108.8167.7-177.967.70000112.9Q47 K48 T50 D67 G68 Q69 L71 I131Q47-T65 HydrophobicContact CB-CG2 4.35Å; Q47-T65 VanDerWaalsContact O-CB 3.28Å; Q47-T65 WeakPolarHBondContact O-CB 3.3Å; Q47-T65 WeakPolarHBondContact O-CG2 3.4Å; K48-T65 CarbonylContact O-C 3.58Å; K48-T65 WeakPolarHBondContact O-CA 3.24Å; T50-T65 VanDerWaalsContact OG1-C 3.23Å; T50-T65 PolarHBondContact OG1-O 2.84Å; T65-D67 VanDerWaalsContact C-N 3.28Å; T65-D67 VanDerWaalsContact CB-OD1 3.22Å; T65-D67 WeakPolarHBondContact CB-OD1 3.44Å; T65-D67 PolarHBondContact O-N 2.88Å; T65-D67 PolarHBondContact OG1-OD1 3.25Å; T65-G68 PolarHBondContact O-N 2.89Å; T65-Q69 HydrophobicContact CG2-CB 4.17Å; T65-Q69 PolarHBondContact N-O 2.52Å; T65-Q69 WeakPolarHBondContact OG1-CA 3.08Å; T65-Q69 VanDerWaalsContact OG1-CB 3.31Å; T65-Q69 WeakPolarHBondContact OG1-CB 2.97Å; T65-Q69 PolarHBondContact OG1-N 3.49Å; T65-Q69 PolarHBondContact OG1-O 3.39Å; T65-L71 HydrophobicContact CG2-CD1 3.57Å; T65-L71 HydrophobicContact CG2-CG 3.99Å; T65-I131 PolarHBondContact O-N 2.59Å
66K84Confident79.3Confident50 Ų5033.7 Ų33.722%0.21718%0.184CC..THydrogen-bonded Turntrans-63-31.1176.2-172.1175.6178.3-177.50113.7L28 K48 T50 G68 E130L28-K66 HydrophobicContact CD1-CB 4.49Å; L28-K66 HydrophobicContact CD1-CD 3.86Å; K48-K66 HydrophobicContact CB-CB 4.04Å; K48-K66 PolarHBondContact O-N 3.34Å; T50-K66 HydrophobicContact CG2-CB 3.8Å; T50-K66 HydrophobicContact CG2-CG 4.44Å; K66-G68 VanDerWaalsContact C-N 3.35Å; K66-E130 HydrophobicContact CG-CB 4.28Å; K66-E130 HydrophobicContact CG-CG 4.24Å; K66-E130 WeakPolarHBondContact O-CA 3.26Å; K66-E130 WeakPolarHBondContact O-CB 3.16Å; K66-E130 PolarHBondContact O-N 3.24Å
67D81.3Confident79.8Confident83 Ų8333.3 Ų33.344%0.44419%0.187SC..THydrogen-bonded Turntrans-91.56.1-179.662-29000113.6T65 Q69T65-D67 VanDerWaalsContact C-N 3.28Å; T65-D67 VanDerWaalsContact CB-OD1 3.22Å; T65-D67 WeakPolarHBondContact CB-OD1 3.44Å; T65-D67 PolarHBondContact O-N 2.88Å; T65-D67 PolarHBondContact OG1-OD1 3.25Å; D67-Q69 PolarHBondContact OD2-NE2 3.25Å
68G82.3Confident80.3Confident1 Ų135.3 Ų35.31%0.0119%0.194CC..SBendtrans85.818.9176.300000114.9T65 K66 L86 N129T65-G68 PolarHBondContact O-N 2.89Å; K66-G68 VanDerWaalsContact C-N 3.35Å; G68-L86 WeakPolarHBondContact O-CG 3.5Å; G68-L86 PolarHBondContact O-N 2.92Å; G68-N129 WeakPolarHBondContact CA-O 3.44Å; G68-N129 PolarHBondContact N-O 2.92Å
69Q87Confident80.9Confident54 Ų5433.1 Ų33.125%0.25218%0.179SC..EExtended strand (participates in β ladder)trans-85142.4171.9-54.7-176.615.400110.6T65 D67 L71 I131T65-Q69 HydrophobicContact CG2-CB 4.17Å; T65-Q69 PolarHBondContact N-O 2.52Å; T65-Q69 WeakPolarHBondContact OG1-CA 3.08Å; T65-Q69 VanDerWaalsContact OG1-CB 3.31Å; T65-Q69 WeakPolarHBondContact OG1-CB 2.97Å; T65-Q69 PolarHBondContact OG1-N 3.49Å; T65-Q69 PolarHBondContact OG1-O 3.39Å; D67-Q69 PolarHBondContact OD2-NE2 3.25Å; Q69-L71 HydrophobicContact CB-CD2 4.16Å; Q69-I131 WeakPolarHBondContact O-CD1 3.46Å
70I85.9Confident81.5Confident6 Ų633.3 Ų33.33%0.03118%0.175CC..EExtended strand (participates in β ladder)trans-109.4115.7173.3-57.2172.1000106.7L63 L83 C84 L86 I131 I161 L170L63-I70 WeakPolarHBondContact O-CA 3.36Å; I70-L83 HydrophobicContact CG2-CB 4.46Å; I70-L83 HydrophobicContact CG2-CD1 4.33Å; I70-L83 PolarHBondContact O-N 3.01Å; I70-C84 PolarHBondContact N-O 3.41Å; I70-C84 PolarHBondContact O-N 2.95Å; I70-L86 HydrophobicContact CD1-CD2 4.34Å; I70-I131 HydrophobicContact CG1-CD1 3.78Å; I70-I161 HydrophobicContact CD1-CD1 3.38Å; I70-I161 HydrophobicContact CD1-CG1 4.02Å; I70-L170 HydrophobicContact CD1-CD2 3.91Å
71L86.3Confident81.8Confident3 Ų337.1 Ų37.12%0.01619%0.193CC..EExtended strand (participates in β ladder)trans-110.1152.4-177.6-48.5176.4000109.5Q47 P62 L63 T65 Q69 C80 I81 Q82Q47-L71 HydrophobicContact CB-CD1 3.81Å; Q47-L71 HydrophobicContact CG-CD1 3.8Å; P62-L71 CarbonylContact C-O 3.55Å; P62-L71 WeakPolarHBondContact CA-O 3.23Å; L63-L71 HydrophobicContact CB-CB 4.3Å; L63-L71 PolarHBondContact N-O 2.89Å; L63-L71 PolarHBondContact O-N 3.21Å; T65-L71 HydrophobicContact CG2-CD1 3.57Å; T65-L71 HydrophobicContact CG2-CG 3.99Å; Q69-L71 HydrophobicContact CB-CD2 4.16Å; L71-C80 VanDerWaalsContact CB-SG 3.55Å; L71-I81 CarbonylContact C-O 3.47Å; L71-I81 WeakPolarHBondContact CA-O 3.32Å; L71-Q82 HydrophobicContact CD2-CB 3.76Å; L71-Q82 HydrophobicContact CD2-CG 3.97Å
72S84.9Confident82Confident19 Ų1941.8 Ų41.813%0.13321%0.214CC..EExtended strand (participates in β ladder)trans-115.4114.9172.6-174.30000108.4C60 C80 I81C60-S72 WeakPolarHBondContact CB-OG 3.15Å; S72-C80 WeakPolarHBondContact O-CA 3.48Å; S72-I81 PolarHBondContact N-O 3.46Å; S72-I81 PolarHBondContact O-N 3.13Å
73F83.7Confident81.9Confident1 Ų143.6 Ų43.60%0.00422%0.224CC..EExtended strand (participates in β ladder)trans-98.6119.3177.8173.3-97.3000110.3F22 I32 I44 C60 I61 L63 P75 F78 Q79 C80F22-F73 AromaticContact CE1-CD1 3.82Å; F22-F73 HydrophobicContact CE1-CD1 3.82Å; F22-F73 AromaticContact CE1-CE1 3.8Å; F22-F73 HydrophobicContact CE1-CE1 3.8Å; F22-F73 HydrophobicContact CZ-CD1 4.23Å; F22-F73 AromaticContact CZ-CE1 3.99Å; F22-F73 HydrophobicContact CZ-CE1 3.99Å; I32-F73 HydrophobicContact CD1-CD1 4Å; I32-F73 HydrophobicContact CD1-CD2 4.46Å; I32-F73 HydrophobicContact CD1-CE1 3.25Å; I32-F73 HydrophobicContact CD1-CE2 3.78Å; I32-F73 HydrophobicContact CD1-CZ 3.11Å; I44-F73 HydrophobicContact CD1-CB 4.49Å; I44-F73 HydrophobicContact CD1-CD2 3.56Å; I44-F73 HydrophobicContact CD1-CE2 3.93Å; I44-F73 HydrophobicContact CD1-CG 3.99Å; I44-F73 HydrophobicContact CG1-CD2 4.49Å; C60-F73 CarbonylContact C-O 3.12Å; C60-F73 VanDerWaalsContact CA-O 3.32Å; C60-F73 WeakPolarHBondContact CA-O 3.31Å; C60-F73 WeakPolarHBondContact CB-O 3.22Å; I61-F73 HydrophobicContact CD1-CD1 4.45Å; I61-F73 PolarHBondContact N-O 2.89Å; I61-F73 PolarHBondContact O-N 2.68Å; L63-F73 HydrophobicContact CD1-CB 3.62Å; L63-F73 HydrophobicContact CD1-CG 4.38Å; L63-F73 HydrophobicContact CG-CB 4.19Å; F73-P75 HydrophobicContact CE1-CB 4.07Å; F73-P75 WeakPolarHBondContact O-CD 3.33Å; F73-F78 HydrophobicContact CE2-CB 4.41Å; F73-F78 HydrophobicContact CE2-CD1 4.42Å; F73-F78 AromaticContact CZ-CD1 3.82Å; F73-F78 HydrophobicContact CZ-CD1 3.82Å; F73-F78 HydrophobicContact CZ-CE1 4.49Å; F73-Q79 WeakPolarHBondContact CA-O 3.28Å; F73-C80 HydrophobicContact CD2-CB 4.46Å
74C81.1Confident81.7Confident30 Ų3044.6 Ų44.620%0.20323%0.23CC..  trans-90.3115175.5-170.20000110.2C60 H76 S77 F78 Q79C60-C74 VanDerWaalsContact SG-CB 3.56Å; C74-H76 PolarHBondContact O-N 2.87Å; C74-S77 WeakPolarHBondContact CB-OG 3.27Å; C74-S77 PolarHBondContact O-N 3.49Å; C74-F78 WeakPolarHBondContact O-CA 3.3Å; C74-F78 PolarHBondContact O-N 3.02Å; C74-Q79 PolarHBondContact N-O 2.73Å
75P70.5Confident81.5Confident3 Ų347 Ų472%0.01925%0.25CC..THydrogen-bonded Turntrans-68.1-19.2-177.524.7-31.8000114.2Y20 G59 F73Y20-P75 HydrophobicContact CD2-CB 4.04Å; Y20-P75 HydrophobicContact CE2-CB 3.83Å; G59-P75 WeakPolarHBondContact O-CD 3.29Å; G59-P75 WeakPolarHBondContact O-CG 3.2Å; F73-P75 HydrophobicContact CE1-CB 4.07Å; F73-P75 WeakPolarHBondContact O-CD 3.33Å
76H73.4Confident81.2Confident139 Ų13947.5 Ų47.564%0.64425%0.252SS*.THydrogen-bonded Turntrans-85.2-37.7-180-61.493.4000112.9C74C74-H76 PolarHBondContact O-N 2.87Å
77S77.9Confident80.5Confident57 Ų5748 Ų4840%0.39926%0.261SS..THydrogen-bonded Turntrans-98.1-9179.564.60000113.7C74 Q79C74-S77 WeakPolarHBondContact CB-OG 3.27Å; C74-S77 PolarHBondContact O-N 3.49Å; S77-Q79 PolarHBondContact O-N 2.86Å; S77-Q79 VanDerWaalsContact O-N 3.12Å; S77-Q79 WeakPolarHBondContact OG-CB 3.19Å; S77-Q79 PolarHBondContact OG-N 3.48Å
78F76.2Confident79.5Confident68 Ų6851.3 Ų51.330%0.29827%0.274SS..  trans55.120.4-170.4-60.6-80.6000114.1I41 H42 F73 C74I41-F78 HydrophobicContact CB-CE1 4.3Å; I41-F78 HydrophobicContact CG2-CD1 4.45Å; I41-F78 HydrophobicContact CG2-CE1 3.42Å; I41-F78 VanDerWaalsContact CG2-CE1 3.42Å; I41-F78 HydrophobicContact CG2-CE2 4.29Å; I41-F78 HydrophobicContact CG2-CZ 3.33Å; H42-F78 HydrophobicContact CB-CD1 3.66Å; H42-F78 HydrophobicContact CB-CE1 4.03Å; H42-F78 AromaticContact CD2-CD1 3.63Å; H42-F78 AromaticContact CD2-CG 3.8Å; H42-F78 AromaticContact CG-CD1 3.86Å; F73-F78 HydrophobicContact CE2-CB 4.41Å; F73-F78 HydrophobicContact CE2-CD1 4.42Å; F73-F78 AromaticContact CZ-CD1 3.82Å; F73-F78 HydrophobicContact CZ-CD1 3.82Å; F73-F78 HydrophobicContact CZ-CE1 4.49Å; C74-F78 WeakPolarHBondContact O-CA 3.3Å; C74-F78 PolarHBondContact O-N 3.02Å
79Q80Confident78Confident119 Ų11953.2 Ų53.256%0.55629%0.287SS*.  trans-89.2142.3178-68.7178.4-22.100110.8F73 C74 S77F73-Q79 WeakPolarHBondContact CA-O 3.28Å; C74-Q79 PolarHBondContact N-O 2.73Å; S77-Q79 PolarHBondContact O-N 2.86Å; S77-Q79 VanDerWaalsContact O-N 3.12Å; S77-Q79 WeakPolarHBondContact OG-CB 3.19Å; S77-Q79 PolarHBondContact OG-N 3.48Å
80C80.6Confident75.9Confident37 Ų3754.9 Ų54.925%0.2531%0.31CS..EExtended strand (participates in β ladder)trans-116.3116175.3-163.70000108.6Q47 L71 S72 F73Q47-C80 PolarHBondContact OE1-SG 3.13Å; L71-C80 VanDerWaalsContact CB-SG 3.55Å; S72-C80 WeakPolarHBondContact O-CA 3.48Å; F73-C80 HydrophobicContact CD2-CB 4.46Å
81I82.5Confident73.5Confident101 Ų10160.6 Ų60.652%0.51835%0.345SS..EExtended strand (participates in β ladder)trans-111.7132.9-176.7-59.1172.6000108.4L71 S72 L83L71-I81 CarbonylContact C-O 3.47Å; L71-I81 WeakPolarHBondContact CA-O 3.32Å; S72-I81 PolarHBondContact N-O 3.46Å; S72-I81 PolarHBondContact O-N 3.13Å; I81-L83 PolarHBondContact O-N 3.47Å
82Q82.9Confident70.9Confident105 Ų10566.8 Ų66.849%0.49138%0.378SS..EExtended strand (participates in β ladder)trans-72.9123172.8-175.5179.5-6.600110.1L71L71-Q82 HydrophobicContact CD2-CB 3.76Å; L71-Q82 HydrophobicContact CD2-CG 3.97Å
83L78.8Confident68Low40 Ų4071.1 Ų71.121%0.20941%0.408CS..EExtended strand (participates in β ladder)trans-86.5-48.9175.4-64.4-178.3000111.3I70 I81I70-L83 HydrophobicContact CG2-CB 4.46Å; I70-L83 HydrophobicContact CG2-CD1 4.33Å; I70-L83 PolarHBondContact O-N 3.01Å; I81-L83 PolarHBondContact O-N 3.47Å
84C81.5Confident65.2Low21 Ų2177.8 Ų77.814%0.14244%0.444CS..EExtended strand (participates in β ladder)trans-158.4161-174.3-171.30000110.2I70 L170 H175I70-C84 PolarHBondContact N-O 3.41Å; I70-C84 PolarHBondContact O-N 2.95Å; C84-L170 HydrophobicContact CB-CD1 4.17Å; C84-H175 PolarHBondContact SG-O 2.75Å
85A83Confident62.6Low50 Ų5082.6 Ų82.641%0.41347%0.472SS..EExtended strand (participates in β ladder)trans-120.9135.5166.800000108.9
86L80.7Confident60.4Low10 Ų1087.1 Ų87.15%0.05250%0.504CS..PPolyproline II helixtrans-61.9136.6176.6-66.5176.6000109.8G68 I70 I131 I161 Y168 V177G68-L86 WeakPolarHBondContact O-CG 3.5Å; G68-L86 PolarHBondContact O-N 2.92Å; I70-L86 HydrophobicContact CD1-CD2 4.34Å; L86-I131 HydrophobicContact CD1-CD1 4.16Å; L86-I131 HydrophobicContact CD1-CG1 3.84Å; L86-I161 HydrophobicContact CD1-CG2 4.2Å; L86-I161 HydrophobicContact CD2-CG2 4.46Å; L86-Y168 HydrophobicContact CB-CE2 4.43Å; L86-Y168 HydrophobicContact CD1-CD2 3.95Å; L86-Y168 HydrophobicContact CD1-CE2 3.8Å; L86-Y168 HydrophobicContact CD2-CD1 4.03Å; L86-Y168 HydrophobicContact CD2-CD2 3.68Å; L86-Y168 HydrophobicContact CD2-CE1 4.34Å; L86-Y168 HydrophobicContact CD2-CE2 4Å; L86-Y168 HydrophobicContact CD2-CG 3.67Å; L86-Y168 HydrophobicContact CG-CD2 4.38Å; L86-Y168 HydrophobicContact CG-CE2 4.31Å; L86-V177 HydrophobicContact CD2-CG2 4.49Å
87P70.5Confident58.2Low61 Ų6189.3 Ų89.340%0.39651%0.514SS..PPolyproline II helixtrans-61.9143.4-177.624.7-33.4000111.2Y168P87-Y168 HydrophobicContact CG-CE1 3.87Å
88E59.2Low55.6Low153 Ų15398.2 Ų98.272%0.71554%0.539SS*.PPolyproline II helixtrans-61.7141174.3-72.3-173.1170.700110.8A90 M125E88-A90 PolarHBondContact O-N 3.23Å; E88-M125 HydrophobicContact CB-CE 4.01Å; E88-M125 HydrophobicContact CG-CE 3.91Å
89S51.2Low53.2Low40 Ų40104.1 Ų104.128%0.2856%0.564SS.*  trans-68.7103.3176.860.60000109.6V91S89-V91 PolarHBondContact O-N 3.2Å
90A42.5Very low50.5Low89 Ų89105.2 Ų105.274%0.73658%0.579SS**  trans-60.7105.7169.300000108.8E88 N92E88-A90 PolarHBondContact O-N 3.23Å; A90-N92 PolarHBondContact O-N 3.41Å; A90-N92 VanDerWaalsContact O-N 3.1Å
91V37Very low47.9Very low126 Ų126108.8 Ų108.876%0.76460%0.604SS**  trans-67.2107.2163.6178.70000105S89 S93S89-V91 PolarHBondContact O-N 3.2Å; V91-S93 VanDerWaalsContact C-N 3.34Å; V91-S93 PolarHBondContact O-N 2.81Å
92N30.4Very low45.2Very low134 Ų134109.6 Ų109.672%0.71762%0.616SS**  trans-51.599.1174.5-80.1-9.8000109.4A90 D94A90-N92 PolarHBondContact O-N 3.41Å; A90-N92 VanDerWaalsContact O-N 3.1Å; N92-D94 PolarHBondContact O-N 2.86Å
93S25.1Very low42.5Very low110 Ų110111.8 Ų111.877%0.76963%0.63SS**  trans-81.829.3167.358.70000111.1V91 V95V91-S93 VanDerWaalsContact C-N 3.34Å; V91-S93 PolarHBondContact O-N 2.81Å; S93-V95 PolarHBondContact O-N 3.26Å
94D24.4Very low40Very low140 Ų140117.4 Ų117.475%0.74966%0.658SS**  trans-80.461.2171.1-76.9-21000109.9N92N92-D94 PolarHBondContact O-N 2.86Å
95V26.5Very low37.4Very low132 Ų132123.3 Ų123.380%0.868%0.684SS**  trans-109.382.3151-176.30000106S93 H97S93-V95 PolarHBondContact O-N 3.26Å; V95-H97 PolarHBondContact O-N 3.39Å
96S24.9Very low34.8Very low97 Ų97126.7 Ų126.768%0.67870%0.701SS**  trans-49.9110.9166.2550000110.4R98S96-R98 PolarHBondContact O-N 2.84Å
97H26Very low32.3Very low185 Ų185131.4 Ų131.486%0.85673%0.731SS**  trans39.877.9140.6-59.1-68000117.7V95V95-H97 PolarHBondContact O-N 3.39Å
98R24.4Very low30.4Very low245 Ų245134.7 Ų134.793%0.92576%0.755SS**  trans-98.9100.8144.5-86.9-172.2179.6-178.31.5109.3S96S96-R98 PolarHBondContact O-N 2.84Å
99K25.1Very low28.9Very low192 Ų192135.2 Ų135.284%0.83576%0.758SS**  trans19105.3153.8-67.5-177.9176.5-178.30117.4
100T23.2Very low27.7Very low141 Ų141144.3 Ų144.387%0.86579%0.786SS**  trans41.495.8131.961.50000117.9
101S25.6Very low27Very low112 Ų112145.4 Ų145.478%0.78379%0.786SS**  trans-135.4147141.253.90000108.1
102P27.3Very low26.5Very low118 Ų118145 Ų14577%0.76679%0.788SS**  trans-75.6148.2-156.330.7-33.6000112.2I104P102-I104 PolarHBondContact O-N 2.85Å
103I25.4Very low26.4Very low151 Ų151150.7 Ų150.777%0.77480%0.8SS**  trans-39.2101175.8-60.6152.7000110.5H105I103-H105 PolarHBondContact O-N 2.88Å
104I26.5Very low26.7Very low158 Ų158148.7 Ų148.781%0.8179%0.786SS**  trans-81.4110.7163.6-61174.6000105.2P102P102-I104 PolarHBondContact O-N 2.85Å
105H26.5Very low27.1Very low145 Ų145151.5 Ų151.567%0.67179%0.791SS**  trans-51138.9172.9-80-82.7000110.2I103 T107I103-H105 PolarHBondContact O-N 2.88Å; H105-T107 PolarHBondContact O-N 3.03Å
106P27.5Very low27.1Very low121 Ų121153 Ų15379%0.78680%0.795SS**  trans-66.3101.5177.827.3-31.1000108.1
107T29.2Very low27.3Very low110 Ų110151.2 Ų151.268%0.67579%0.786SS**  trans-62.5137.7165.748.10000107.6H105 E109H105-T107 PolarHBondContact O-N 3.03Å; T107-E109 PolarHBondContact O-N 3.23Å
108S30.6Very low27.6Very low129 Ų129145.6 Ų145.690%0.90277%0.771SS**SBendtrans-68.134.8-174.254.90000114.1
109E27Very low27.9Very low165 Ų165141.8 Ų141.877%0.77176%0.762SS**  trans-101.4114-177.1-69.5-169.6169.800110.5T107T107-E109 PolarHBondContact O-N 3.23Å
110R27.4Very low28.3Very low230 Ų230138.1 Ų138.187%0.86875%0.751SS**PPolyproline II helixtrans-47.9133.9171-173.5177-174.5166.41.4110.2S112R110-S112 PolarHBondContact O-N 3.34Å
111P27.5Very low29Very low113 Ų113135.3 Ų135.373%0.73474%0.735SS**PPolyproline II helixtrans-58.3126-174.9-20.730.2000111.7W113P111-W113 PolarHBondContact O-N 2.65Å
112S26Very low29.7Very low116 Ų116135.3 Ų135.381%0.81174%0.735SS**PPolyproline II helixtrans-69.7125175.354.90000110.2R110 S114R110-S112 PolarHBondContact O-N 3.34Å; S112-S114 PolarHBondContact O-N 3.32Å
113W28.9Very low30.5Very low255 Ų255132.6 Ų132.697%0.96671%0.714SS**  trans-66.6104.9177.7-75.229.4000109.5P111P111-W113 PolarHBondContact O-N 2.65Å
114S30.6Very low31.6Very low68 Ų68128.3 Ų128.348%0.47670%0.697SS.*  trans-86136.1171.882.50000110.5S112 N116 A117S112-S114 PolarHBondContact O-N 3.32Å; S114-N116 PolarHBondContact O-N 3.17Å; S114-N116 VanDerWaalsContact O-N 3.11Å; S114-A117 PolarHBondContact O-N 3.09Å; S114-A117 WeakPolarHBondContact OG-CB 3.17Å; S114-A117 PolarHBondContact OG-N 3.3Å
115K32.8Very low32.6Very low198 Ų198125 Ų12586%0.86168%0.68SS**G310 helixtrans-57.5-23.3174.5-87.8-177.2175.3177.60113.2A118K115-A118 VanDerWaalsContact O-CB 3.29Å; K115-A118 WeakPolarHBondContact O-CB 3.36Å
116N27.5Very low33.7Very low165 Ų165124.8 Ų124.888%0.88268%0.679SS**G310 helixtrans-81.9-16.7179.1-66.5-9.3000112.8S114 A118S114-N116 PolarHBondContact O-N 3.17Å; S114-N116 VanDerWaalsContact O-N 3.11Å; N116-A118 VanDerWaalsContact C-N 3.3Å
117A28.8Very low35.2Very low59 Ų59122.8 Ų122.849%0.48866%0.658SS.*G310 helixtrans-887.717400000113.5S114 F119 N120S114-A117 PolarHBondContact O-N 3.09Å; S114-A117 WeakPolarHBondContact OG-CB 3.17Å; S114-A117 PolarHBondContact OG-N 3.3Å; A117-F119 PolarHBondContact O-N 3.42Å; A117-N120 PolarHBondContact O-N 3.29Å
118A31.3Very low37.1Very low66 Ų66118 Ų11855%0.54563%0.629SS.*THydrogen-bonded Turntrans-64.31.1-169.200000116.4K115 N116K115-A118 VanDerWaalsContact O-CB 3.29Å; K115-A118 WeakPolarHBondContact O-CB 3.36Å; N116-A118 VanDerWaalsContact C-N 3.3Å
119F31.6Very low39.4Very low165 Ų165112.5 Ų112.572%0.72459%0.589SS**THydrogen-bonded Turntrans-1308.6179-71.4-58.8000116.6A117A117-F119 PolarHBondContact O-N 3.42Å
120N34.2Very low42.1Very low116 Ų116105.1 Ų105.162%0.6256%0.555SS**  trans-131.465.4169.1-150.515000109.6A117 S122A117-N120 PolarHBondContact O-N 3.29Å; N120-S122 PolarHBondContact O-N 3.03Å
121P36.6Very low45Very low81 Ų8194.1 Ų94.153%0.52651%0.513SS..  trans-59.6113.3167.327.1-28.7000104.5I123P121-I123 PolarHBondContact O-N 2.73Å
122S39.6Very low47.7Very low112 Ų11289.6 Ų89.678%0.78348%0.483SS*.  trans-52.393158.148.90000105N120 S124N120-S122 PolarHBondContact O-N 3.03Å; S122-S124 PolarHBondContact O-N 2.98Å
123I45.8Very low50.4Low62 Ų6284.6 Ų84.632%0.31845%0.449SS..  trans-55.2131.2178.6-136.9133.8000104P121 M125 F127 Y193P121-I123 PolarHBondContact O-N 2.73Å; I123-M125 PolarHBondContact O-N 3.31Å; I123-F127 HydrophobicContact CG1-CB 3.94Å; I123-Y193 HydrophobicContact CD1-CD1 3.88Å; I123-Y193 HydrophobicContact CD1-CD2 4.25Å; I123-Y193 HydrophobicContact CD1-CE1 4.16Å; I123-Y193 HydrophobicContact CD1-CE2 4.47Å; I123-Y193 HydrophobicContact CD1-CG 3.96Å
124S47.1Very low53.1Low61 Ų6173 Ų7343%0.42741%0.406SS..  trans-51.6134.9172.953.70000107S122 E126 F127S122-S124 PolarHBondContact O-N 2.98Å; S124-E126 PolarHBondContact O-N 3.49Å; S124-F127 PolarHBondContact O-N 2.78Å
125M48.4Very low55.5Low89 Ų8970 Ų7044%0.43838%0.384SS..Hα-helixtrans-47.8-30177.7-72.6-113.9-6900112.2E88 I123 F127 S128E88-M125 HydrophobicContact CB-CE 4.01Å; E88-M125 HydrophobicContact CG-CE 3.91Å; I123-M125 PolarHBondContact O-N 3.31Å; M125-F127 PolarHBondContact O-N 3.12Å; M125-F127 VanDerWaalsContact O-N 3.12Å; M125-S128 PolarHBondContact O-N 3Å; M125-S128 PolarHBondContact O-OG 2.96Å
126E50.1Low57.6Low140 Ų14061.2 Ų61.265%0.65435%0.347SS*.Hα-helixtrans-55.7-23.2172.5-63.1-174179.900115.6S124S124-E126 PolarHBondContact O-N 3.49Å
127F58.9Low59.8Low78 Ų7853.7 Ų53.734%0.34231%0.307SS..Hα-helixtrans-101.4-23.9-179-101.9-81.6000113.2I123 S124 M125 N129 R164I123-F127 HydrophobicContact CG1-CB 3.94Å; S124-F127 PolarHBondContact O-N 2.78Å; M125-F127 PolarHBondContact O-N 3.12Å; M125-F127 VanDerWaalsContact O-N 3.12Å; F127-N129 VanDerWaalsContact C-N 3.33Å; F127-N129 PolarHBondContact O-N 2.98Å; F127-R164 WeakPolarHBondContact O-CB 3.11Å; F127-R164 WeakPolarHBondContact O-CD 3.42Å
128S68.5Low61.5Low9 Ų954.8 Ų54.86%0.06331%0.305CS..Hα-helixtrans-70-33.7-177.354.80000112.4M125 S163 R164 A165M125-S128 PolarHBondContact O-N 3Å; M125-S128 PolarHBondContact O-OG 2.96Å; S128-S163 PolarHBondContact O-OG 3.1Å; S128-R164 PolarHBondContact O-N 2.92Å; S128-A165 WeakPolarHBondContact O-CB 3.41Å; S128-A165 PolarHBondContact O-N 3.06Å
129N79.4Confident62.8Low14 Ų1453.1 Ų53.18%0.07529%0.287CS..SBendtrans-93-1.8-175-74.24.4000113.8G68 F127 I131G68-N129 WeakPolarHBondContact CA-O 3.44Å; G68-N129 PolarHBondContact N-O 2.92Å; F127-N129 VanDerWaalsContact C-N 3.33Å; F127-N129 PolarHBondContact O-N 2.98Å; N129-I131 PolarHBondContact O-N 2.85Å; N129-I131 VanDerWaalsContact O-N 3.09Å
130E84Confident63.8Low10 Ų1050.6 Ų50.65%0.04728%0.28CS..  trans-53.4119.9174.9172.3177.7173.600110.2T50 K66 V132 S163 R164T50-E130 HydrophobicContact CG2-CG 4.03Å; K66-E130 HydrophobicContact CG-CB 4.28Å; K66-E130 HydrophobicContact CG-CG 4.24Å; K66-E130 WeakPolarHBondContact O-CA 3.26Å; K66-E130 WeakPolarHBondContact O-CB 3.16Å; K66-E130 PolarHBondContact O-N 3.24Å; E130-V132 PolarHBondContact O-N 3.03Å; E130-S163 CarbonylContact O-C 3.45Å; E130-S163 WeakPolarHBondContact O-CA 3.37Å; E130-R164 HydrophobicContact CB-CG 4.11Å; E130-R164 VanDerWaalsContact CD-NE 3.34Å; E130-R164 VanDerWaalsContact CD-NH2 3.27Å; E130-R164 HydrophobicContact CG-CG 4.49Å; E130-R164 PolarHBondContact O-N 2.96Å; E130-R164 IonicContact OE1-CZ 3.32Å; E130-R164 IonicContact OE1-NE 3.84Å; E130-R164 IonicContact OE1-NH2 2.9Å; E130-R164 PolarHBondContact OE1-NH2 3.23Å; E130-R164 IonicContact OE2-CZ 3.76Å; E130-R164 VanDerWaalsContact OE2-CZ 3.3Å; E130-R164 IonicContact OE2-NE 3.79Å; E130-R164 PolarHBondContact OE2-NE 3.44Å; E130-R164 IonicContact OE2-NH2 2.69Å; E130-R164 PolarHBondContact OE2-NH2 3.03Å
131I86.9Confident64.4Low0 Ų046.8 Ų46.80%026%0.262CS..EExtended strand (participates in β ladder)trans-77.1121.5178.7-62.5171.8000108.1T50 A51 T65 Q69 I70 L86 N129 F134 I161T50-I131 VanDerWaalsContact CB-O 3.26Å; T50-I131 WeakPolarHBondContact CB-O 3.07Å; T50-I131 PolarHBondContact OG1-O 3.23Å; A51-I131 HydrophobicContact CB-CG2 4.05Å; T65-I131 PolarHBondContact O-N 2.59Å; Q69-I131 WeakPolarHBondContact O-CD1 3.46Å; I70-I131 HydrophobicContact CG1-CD1 3.78Å; L86-I131 HydrophobicContact CD1-CD1 4.16Å; L86-I131 HydrophobicContact CD1-CG1 3.84Å; N129-I131 PolarHBondContact O-N 2.85Å; N129-I131 VanDerWaalsContact O-N 3.09Å; I131-F134 HydrophobicContact CG2-CD1 3.7Å; I131-F134 HydrophobicContact CG2-CE1 4.29Å; I131-I161 HydrophobicContact CD1-CG2 4.22Å; I131-I161 HydrophobicContact CG1-CG2 4.07Å; I131-I161 HydrophobicContact CG2-CG2 3.92Å
132V85.2Confident64.7Low17 Ų1745.4 Ų45.410%0.10325%0.25CS..EExtended strand (participates in β ladder)trans-99.7-39.1-174.7-175.50000110.8E130 L162 R164 I194 N196 A197E130-V132 PolarHBondContact O-N 3.03Å; V132-L162 PolarHBondContact N-O 2.87Å; V132-R164 HydrophobicContact CG2-CG 3.68Å; V132-I194 HydrophobicContact CB-CD1 4.48Å; V132-I194 HydrophobicContact CG2-CD1 4.4Å; V132-N196 WeakPolarHBondContact CG1-OD1 3.11Å; V132-A197 HydrophobicContact CG1-CB 4.05Å
133A83.2Confident64.7Low12 Ų1245.1 Ų45.110%0.09924%0.236CC..EExtended strand (participates in β ladder)trans-156.1152.6176.200000109.6L162 A197 I199A133-L162 PolarHBondContact N-O 3.26Å; A133-L162 PolarHBondContact O-N 3.22Å; A133-A197 HydrophobicContact CB-CB 4.36Å; A133-A197 WeakPolarHBondContact CB-O 3.31Å; A133-I199 HydrophobicContact CB-CD1 4.03Å; A133-I199 HydrophobicContact CB-CG1 3.87Å
134F85.1Confident64.4Low12 Ų1246 Ų465%0.05325%0.248CC..EExtended strand (participates in β ladder)trans-155.4155.3167.463.4-79.1000110A51 F52 S53 P62 I131 I160 I161A51-F134 HydrophobicContact CB-CD1 3.89Å; A51-F134 HydrophobicContact CB-CE1 3.77Å; F52-F134 VanDerWaalsContact C-CZ 3.49Å; S53-F134 VanDerWaalsContact CB-CE2 3.43Å; P62-F134 VanDerWaalsContact C-CZ 3.46Å; P62-F134 HydrophobicContact CB-CE2 3.68Å; P62-F134 HydrophobicContact CB-CZ 4.26Å; P62-F134 HydrophobicContact CG-CE2 3.9Å; P62-F134 WeakPolarHBondContact O-CZ 3.36Å; I131-F134 HydrophobicContact CG2-CD1 3.7Å; I131-F134 HydrophobicContact CG2-CE1 4.29Å; F134-I160 CarbonylContact C-O 3.56Å; F134-I160 WeakPolarHBondContact CA-O 3.19Å; F134-I160 WeakPolarHBondContact CB-O 3.41Å; F134-I161 HydrophobicContact CB-CB 4.08Å; F134-I161 HydrophobicContact CB-CG1 3.71Å; F134-I161 HydrophobicContact CB-CG2 4.29Å; F134-I161 HydrophobicContact CG-CG1 4.42Å
135T80.6Confident64.2Low4 Ų450.2 Ų50.23%0.02527%0.266CS..EExtended strand (participates in β ladder)trans-139.9153.2174.5-166.80000109.6V137 I160 I199T135-V137 HydrophobicContact CG2-CG2 4.33Å; T135-I160 PolarHBondContact N-O 3.26Å; T135-I160 PolarHBondContact O-N 3.31Å; T135-I199 HydrophobicContact CG2-CB 4.23Å; T135-I199 HydrophobicContact CG2-CG2 3.57Å
136T77.5Confident63.7Low13 Ų1350.8 Ų50.88%0.0827%0.27CS..EExtended strand (participates in β ladder)trans-98.5136.6172.1-52.60000110.3S55 I57 S159 L172S55-T136 WeakPolarHBondContact OG-CB 3.39Å; I57-T136 HydrophobicContact CD1-CG2 4.2Å; I57-T136 HydrophobicContact CG1-CG2 4.12Å; T136-S159 PolarHBondContact OG1-OG 2.88Å; T136-L172 HydrophobicContact CG2-CD1 3.38Å
137V72.4Confident63.2Low7 Ų752.5 Ų52.54%0.04228%0.284CS..EExtended strand (participates in β ladder)trans-121.9119.4179176.20000108T135 L158 I160 V206 L224T135-V137 HydrophobicContact CG2-CG2 4.33Å; V137-L158 PolarHBondContact N-O 3.25Å; V137-L158 PolarHBondContact O-N 2.9Å; V137-I160 HydrophobicContact CG2-CD1 3.84Å; V137-I160 HydrophobicContact CG2-CG1 4.45Å; V137-V206 HydrophobicContact CG2-CG2 3.74Å; V137-L224 HydrophobicContact CG1-CD1 3.53Å; V137-L224 HydrophobicContact CG1-CD2 3.57Å; V137-L224 HydrophobicContact CG1-CG 3.8Å; V137-L224 HydrophobicContact CG2-CD1 4.42Å
138D66.2Low62Low83 Ų8353.6 Ų53.644%0.44430%0.297SS..EExtended strand (participates in β ladder)trans-83.6121.6170.7-70.1-27.7000110I140 S141 S157D138-I140 PolarHBondContact O-N 2.99Å; D138-I140 VanDerWaalsContact O-N 3.08Å; D138-S141 PolarHBondContact O-N 2.79Å; D138-S141 PolarHBondContact O-OG 2.76Å; D138-S157 WeakPolarHBondContact OD1-CB 3.33Å; D138-S157 PolarHBondContact OD1-OG 2.77Å
139L58.5Low60.1Low31 Ų3158.8 Ų58.816%0.16233%0.33CS..G310 helixtrans-65.6-10.9178.1-76.1162.2000113.3S141 L142 S156 L158L139-S141 PolarHBondContact O-N 2.92Å; L139-S141 VanDerWaalsContact O-N 3.11Å; L139-L142 VanDerWaalsContact O-CB 3.29Å; L139-L142 WeakPolarHBondContact O-CB 3.3Å; L139-L142 PolarHBondContact O-N 2.86Å; L139-S156 VanDerWaalsContact CB-O 3.3Å; L139-S156 WeakPolarHBondContact CB-O 3.38Å; L139-S156 WeakPolarHBondContact CD1-O 3.2Å; L139-S156 PolarHBondContact N-O 2.9Å; L139-L158 HydrophobicContact CD1-CD1 3.88Å; L139-L158 HydrophobicContact CD1-CD2 4.4Å; L139-L158 HydrophobicContact CD1-CG 3.78Å; L139-L158 HydrophobicContact CD2-CD1 4.02Å; L139-L158 HydrophobicContact CG-CD1 4.08Å; L139-L158 HydrophobicContact CG-CG 4.13Å
140I51.9Low57.7Low112 Ų11266.6 Ų66.657%0.57436%0.359SS*.G310 helixtrans-53.4-32.2173.9-56.5170.2000110.4D138 L142D138-I140 PolarHBondContact O-N 2.99Å; D138-I140 VanDerWaalsContact O-N 3.08Å; I140-L142 VanDerWaalsContact C-N 3.26Å; I140-L142 PolarHBondContact O-N 3.21Å
141S46.8Very low55.1Low36 Ų3676.3 Ų76.325%0.25240%0.401SS..G310 helixtrans-72.5-12.3178.671.30000114.6D138 L139 S203D138-S141 PolarHBondContact O-N 2.79Å; D138-S141 PolarHBondContact O-OG 2.76Å; L139-S141 PolarHBondContact O-N 2.92Å; L139-S141 VanDerWaalsContact O-N 3.11Å; S141-S203 WeakPolarHBondContact CB-O 3.46Å; S141-S203 PolarHBondContact OG-O 2.86Å
142L43.1Very low52.7Low52 Ų5278.3 Ų78.327%0.27242%0.415SS..G310 helixtrans-79.4-22.1-179.1-153.284.6000113.3L139 I140 L224L139-L142 VanDerWaalsContact O-CB 3.29Å; L139-L142 WeakPolarHBondContact O-CB 3.3Å; L139-L142 PolarHBondContact O-N 2.86Å; I140-L142 VanDerWaalsContact C-N 3.26Å; I140-L142 PolarHBondContact O-N 3.21Å; L142-L224 HydrophobicContact CD1-CB 3.5Å; L142-L224 VanDerWaalsContact CD1-CB 3.5Å; L142-L224 HydrophobicContact CD1-CD2 3.75Å; L142-L224 HydrophobicContact CD1-CG 4.11Å
143H39.7Very low50.5Low105 Ų10585.3 Ų85.349%0.48645%0.447SS..G310 helixtrans-103.912.8-168.8-78-16.4000115.2D145H143-D145 PolarHBondContact O-N 2.76Å; H143-D145 VanDerWaalsContact O-N 3.15Å
144S39.7Very low48.3Very low82 Ų8291.4 Ų91.457%0.57349%0.485SS*.THydrogen-bonded Turntrans-83.329-179.974.20000114.9N146S144-N146 PolarHBondContact O-N 3.35Å
145D43.1Very low46.6Very low148 Ų14892.6 Ų92.679%0.79150%0.501SS*.THydrogen-bonded Turntrans-74.1-12.8174.8-99.1-5.5000112.9H143H143-D145 PolarHBondContact O-N 2.76Å; H143-D145 VanDerWaalsContact O-N 3.15Å
146N37.2Very low45.5Very low101 Ų10194.4 Ų94.454%0.5451%0.514SS..SBendtrans-119.8138.6166.5-63.6-64.3000106.9S144 V148S144-N146 PolarHBondContact O-N 3.35Å; N146-V148 CarbonylContact O-C 3.53Å; N146-V148 PolarHBondContact O-N 3.48Å
147D39.1Very low45.1Very low177 Ų17794.9 Ų94.995%0.94752%0.517SS*.SBendtrans-59.216.4171.7-76.1-45.1000114.1
148V33.3Very low45.3Very low100 Ų10094.8 Ų94.861%0.60652%0.517SS*.SBendtrans-108.6107171.5-173.70000107.6N146 R150N146-V148 CarbonylContact O-C 3.53Å; N146-V148 PolarHBondContact O-N 3.48Å; V148-R150 PolarHBondContact O-N 2.86Å
149P29.1Very low45.9Very low118 Ų11891 Ų9177%0.76650%0.497SS*.  trans-61.7103.8172.324.1-30.4000108.3K151P149-K151 PolarHBondContact O-N 2.81Å
150R28.5Very low47Very low179 Ų17989.6 Ų89.668%0.67549%0.49SS*.  trans-64.3119.2166.4-76.2-174.2-178.6178.61.8106.4V148 S152V148-R150 PolarHBondContact O-N 2.86Å; R150-S152 PolarHBondContact O-N 2.76Å
151K30.7Very low48.6Very low213 Ų21384.3 Ų84.393%0.92646%0.463SS*.  trans-61.186.3166.4-75-179.3174.9-179.60107.9P149P149-K151 PolarHBondContact O-N 2.81Å
152S36.6Very low50.5Low43 Ų4382.6 Ų82.630%0.30145%0.451SS..  trans-74.4154.8166.455.10000109.4R150R150-S152 PolarHBondContact O-N 2.76Å
153E38.1Very low52.6Low164 Ų16480.1 Ų80.177%0.76644%0.438SS*.  trans-52.6135.3-174-64.3-170.3163.600112G155E153-G155 PolarHBondContact O-N 3.43Å
154P37.5Very low54.7Low139 Ų13976.9 Ų76.990%0.90342%0.421SS*.THydrogen-bonded Turntrans-62.8110.3173.526.6-31.1000108.3
155G48.6Very low56.6Low38 Ų3873.9 Ų73.939%0.39240%0.401SS..THydrogen-bonded Turntrans141.9-12.8172.500000117E153 S157 S173E153-G155 PolarHBondContact O-N 3.43Å; G155-S157 PolarHBondContact O-N 3.37Å; G155-S173 WeakPolarHBondContact O-CB 3.45Å
156S58.1Low58.6Low41 Ų4170.1 Ų70.129%0.28738%0.376SS..  trans-80.962.7-178.6620000113.1L139L139-S156 VanDerWaalsContact CB-O 3.3Å; L139-S156 WeakPolarHBondContact CB-O 3.38Å; L139-S156 WeakPolarHBondContact CD1-O 3.2Å; L139-S156 PolarHBondContact N-O 2.9Å
157S69.4Low61Low23 Ų2365.3 Ų65.316%0.16135%0.35CS..EExtended strand (participates in β ladder)trans-95.5128.1169.4-56.60000108.9D138 G155 L172D138-S157 WeakPolarHBondContact OD1-CB 3.33Å; D138-S157 PolarHBondContact OD1-OG 2.77Å; G155-S157 PolarHBondContact O-N 3.37Å; S157-L172 VanDerWaalsContact CB-CD1 3.48Å; S157-L172 VanDerWaalsContact O-CB 3.27Å; S157-L172 WeakPolarHBondContact O-CB 3.35Å; S157-L172 PolarHBondContact O-N 2.85Å
158L76.5Confident63.1Low6 Ų657 Ų573%0.03131%0.306CS..EExtended strand (participates in β ladder)trans-98.4135.9172.5-63.6179.5000109.2V137 L139 V169 L170 D171 M178 V227V137-L158 PolarHBondContact N-O 3.25Å; V137-L158 PolarHBondContact O-N 2.9Å; L139-L158 HydrophobicContact CD1-CD1 3.88Å; L139-L158 HydrophobicContact CD1-CD2 4.4Å; L139-L158 HydrophobicContact CD1-CG 3.78Å; L139-L158 HydrophobicContact CD2-CD1 4.02Å; L139-L158 HydrophobicContact CG-CD1 4.08Å; L139-L158 HydrophobicContact CG-CG 4.13Å; L158-V169 HydrophobicContact CD1-CG1 4.27Å; L158-V169 HydrophobicContact CD2-CG1 4.34Å; L158-L170 CarbonylContact C-O 3.6Å; L158-L170 WeakPolarHBondContact CA-O 3.31Å; L158-D171 HydrophobicContact CD2-CB 4.27Å; L158-M178 HydrophobicContact CD2-SD 3.37Å; L158-M178 WeakPolarHBondContact CD2-SD 3.42Å; L158-V227 HydrophobicContact CD1-CG1 4.19Å
159S78.3Confident65.5Low4 Ų452.4 Ų52.43%0.02828%0.278CS..EExtended strand (participates in β ladder)trans-102.7127.6166.1-76.90000110.3T136 L170 L172T136-S159 PolarHBondContact OG1-OG 2.88Å; S159-L170 PolarHBondContact N-O 3.23Å; S159-L170 PolarHBondContact O-N 3.11Å; S159-L172 WeakPolarHBondContact OG-CD1 3.38Å; S159-L172 VanDerWaalsContact OG-CD2 3.29Å; S159-L172 WeakPolarHBondContact OG-CD2 3.4Å; S159-L172 WeakPolarHBondContact OG-CG 3.48Å
160I82.7Confident68Low1 Ų146.8 Ų46.81%0.00524%0.241CC..EExtended strand (participates in β ladder)trans-102.3119.5176.3-61.6172.9000107.2F134 T135 V137 Y168 V169 I199 V206 F208 V227F134-I160 CarbonylContact C-O 3.56Å; F134-I160 WeakPolarHBondContact CA-O 3.19Å; F134-I160 WeakPolarHBondContact CB-O 3.41Å; T135-I160 PolarHBondContact N-O 3.26Å; T135-I160 PolarHBondContact O-N 3.31Å; V137-I160 HydrophobicContact CG2-CD1 3.84Å; V137-I160 HydrophobicContact CG2-CG1 4.45Å; I160-Y168 WeakPolarHBondContact CA-O 3.38Å; I160-V169 HydrophobicContact CG1-CG2 4.43Å; I160-I199 HydrophobicContact CG2-CD1 4.45Å; I160-V206 HydrophobicContact CD1-CB 3.78Å; I160-V206 HydrophobicContact CD1-CG1 3.72Å; I160-V206 HydrophobicContact CD1-CG2 3.25Å; I160-F208 HydrophobicContact CG2-CE1 3.53Å; I160-F208 HydrophobicContact CG2-CZ 3.75Å; I160-V227 HydrophobicContact CD1-CG1 4.13Å; I160-V227 HydrophobicContact CD1-CG2 4.42Å; I160-V227 HydrophobicContact CG1-CG1 4.41Å
161I84.1Confident70.4Confident1 Ų139.4 Ų39.41%0.00522%0.215CC..EExtended strand (participates in β ladder)trans-120.1130.8-172.8-59.6126.5000109.3I70 L86 I131 F134 L167 Y168 L170I70-I161 HydrophobicContact CD1-CD1 3.38Å; I70-I161 HydrophobicContact CD1-CG1 4.02Å; L86-I161 HydrophobicContact CD1-CG2 4.2Å; L86-I161 HydrophobicContact CD2-CG2 4.46Å; I131-I161 HydrophobicContact CD1-CG2 4.22Å; I131-I161 HydrophobicContact CG1-CG2 4.07Å; I131-I161 HydrophobicContact CG2-CG2 3.92Å; F134-I161 HydrophobicContact CB-CB 4.08Å; F134-I161 HydrophobicContact CB-CG1 3.71Å; F134-I161 HydrophobicContact CB-CG2 4.29Å; F134-I161 HydrophobicContact CG-CG1 4.42Å; I161-L167 CarbonylContact O-C 3.6Å; I161-Y168 PolarHBondContact N-O 3Å; I161-Y168 PolarHBondContact O-N 3.18Å; I161-L170 HydrophobicContact CD1-CB 3.51Å; I161-L170 HydrophobicContact CD1-CD2 4.08Å; I161-L170 HydrophobicContact CD1-CG 4.36Å
162L86.7Confident72.4Confident0 Ų030 Ų300%018%0.175CC..EExtended strand (participates in β ladder)trans-105.1116.9169.3-62.9-179.5000109.3V132 A133 L167 W183 A197 I199 F208 I210V132-L162 PolarHBondContact N-O 2.87Å; A133-L162 PolarHBondContact N-O 3.26Å; A133-L162 PolarHBondContact O-N 3.22Å; L162-L167 HydrophobicContact CD2-CB 3.73Å; L162-L167 HydrophobicContact CD2-CD1 3.71Å; L162-L167 HydrophobicContact CD2-CG 3.68Å; L162-W183 HydrophobicContact CB-CH2 4.44Å; L162-W183 HydrophobicContact CD1-CH2 4.37Å; L162-W183 HydrophobicContact CD2-CH2 3.53Å; L162-W183 HydrophobicContact CD2-CZ2 4.47Å; L162-W183 HydrophobicContact CD2-CZ3 4.19Å; L162-W183 HydrophobicContact CG-CH2 4.3Å; L162-A197 HydrophobicContact CD1-CB 3.42Å; L162-A197 VanDerWaalsContact CD1-CB 3.42Å; L162-I199 HydrophobicContact CB-CD1 4.32Å; L162-I199 HydrophobicContact CD1-CD1 3.74Å; L162-I199 HydrophobicContact CD1-CG1 3.51Å; L162-I199 HydrophobicContact CG-CD1 3.53Å; L162-I199 HydrophobicContact CG-CG1 3.93Å; L162-F208 HydrophobicContact CD1-CD1 4.07Å; L162-F208 HydrophobicContact CD2-CD1 3.99Å; L162-F208 HydrophobicContact CD2-CE1 4.11Å; L162-F208 HydrophobicContact CG-CD1 4.34Å; L162-I210 HydrophobicContact CD1-CG2 4.31Å
163S87Confident74.1Confident0 Ų031.2 Ų31.20%018%0.183CC..EExtended strand (participates in β ladder)trans-88.9174.3162.280.50000110.3S128 E130 A165 R166 W183S128-S163 PolarHBondContact O-OG 3.1Å; E130-S163 CarbonylContact O-C 3.45Å; E130-S163 WeakPolarHBondContact O-CA 3.37Å; S163-A165 PolarHBondContact O-N 3.07Å; S163-A165 PolarHBondContact OG-N 3.22Å; S163-R166 PolarHBondContact N-O 3.15Å; S163-R166 PolarHBondContact OG-N 2.77Å; S163-R166 PolarHBondContact OG-O 2.69Å; S163-W183 WeakPolarHBondContact O-CZ2 3.21Å
164R84.7Confident75.8Confident37 Ų3726.6 Ų26.614%0.1417%0.167CC..SBendtrans-59-30.9171.6-75.1-160.7-171.1-87.6-6.7112.8F127 S128 E130 V132 W183 Y193 I194 Y195F127-R164 WeakPolarHBondContact O-CB 3.11Å; F127-R164 WeakPolarHBondContact O-CD 3.42Å; S128-R164 PolarHBondContact O-N 2.92Å; E130-R164 HydrophobicContact CB-CG 4.11Å; E130-R164 VanDerWaalsContact CD-NE 3.34Å; E130-R164 VanDerWaalsContact CD-NH2 3.27Å; E130-R164 HydrophobicContact CG-CG 4.49Å; E130-R164 PolarHBondContact O-N 2.96Å; E130-R164 IonicContact OE1-CZ 3.32Å; E130-R164 IonicContact OE1-NE 3.84Å; E130-R164 IonicContact OE1-NH2 2.9Å; E130-R164 PolarHBondContact OE1-NH2 3.23Å; E130-R164 IonicContact OE2-CZ 3.76Å; E130-R164 VanDerWaalsContact OE2-CZ 3.3Å; E130-R164 IonicContact OE2-NE 3.79Å; E130-R164 PolarHBondContact OE2-NE 3.44Å; E130-R164 IonicContact OE2-NH2 2.69Å; E130-R164 PolarHBondContact OE2-NH2 3.03Å; V132-R164 HydrophobicContact CG2-CG 3.68Å; R164-W183 PolarHBondContact O-NE1 3.3Å; R164-Y193 CarbonylContact O-C 3.55Å; R164-Y193 WeakPolarHBondContact O-CA 3.41Å; R164-Y193 WeakPolarHBondContact O-CB 3.42Å; R164-I194 WeakPolarHBondContact CG-O 3.49Å; R164-I194 PolarHBondContact NH1-O 3.05Å; R164-I194 VanDerWaalsContact NH1-O 3.15Å; R164-I194 WeakPolarHBondContact O-CG1 3.27Å; R164-I194 PolarHBondContact O-N 3.47Å; R164-Y195 VanDerWaalsContact NH1-CA 3.25Å; R164-Y195 PolarHBondContact NH1-O 2.86Å
165A80.3Confident77.5Confident19 Ų1923.6 Ų23.616%0.15714%0.14CC..SBendtrans-106.2-22.3-17300000115.1S128 S163 W183S128-A165 WeakPolarHBondContact O-CB 3.41Å; S128-A165 PolarHBondContact O-N 3.06Å; S163-A165 PolarHBondContact O-N 3.07Å; S163-A165 PolarHBondContact OG-N 3.22Å; A165-W183 PolarHBondContact O-NE1 2.88Å
166R85Confident78.9Confident68 Ų6826.7 Ų26.726%0.25715%0.148SC..EExtended strand (participates in β ladder)trans-148.1157-172.2-54.8-173.199.6841.2112.6S163 Y168 W181 D185S163-R166 PolarHBondContact N-O 3.15Å; S163-R166 PolarHBondContact OG-N 2.77Å; S163-R166 PolarHBondContact OG-O 2.69Å; R166-Y168 HydrophobicContact CB-CD2 4.16Å; R166-Y168 HydrophobicContact CB-CE1 4.47Å; R166-Y168 HydrophobicContact CB-CE2 3.56Å; R166-Y168 VanDerWaalsContact CD-OH 3.31Å; R166-Y168 WeakPolarHBondContact CD-OH 3.35Å; R166-Y168 HydrophobicContact CG-CE2 4.43Å; R166-W181 CarbonylContact C-O 3.54Å; R166-W181 VanDerWaalsContact CA-O 3.23Å; R166-W181 WeakPolarHBondContact CA-O 3.31Å; R166-W181 VanDerWaalsContact CB-O 3.31Å; R166-W181 WeakPolarHBondContact CB-O 3.23Å; R166-D185 IonicContact NH2-OD2 3.3Å; R166-D185 PolarHBondContact NH2-OD2 3.18Å
167L86.2Confident79.8Confident1 Ų126.9 Ų26.91%0.00515%0.147CC..EExtended strand (participates in β ladder)trans-93.2133.5161.9-178.5152.8000108.5I161 L162 V169 S180 W181 L186 F208 F220 I222I161-L167 CarbonylContact O-C 3.6Å; L162-L167 HydrophobicContact CD2-CB 3.73Å; L162-L167 HydrophobicContact CD2-CD1 3.71Å; L162-L167 HydrophobicContact CD2-CG 3.68Å; L167-V169 HydrophobicContact CD2-CG2 4.23Å; L167-S180 CarbonylContact O-C 3.54Å; L167-S180 WeakPolarHBondContact O-CA 3.45Å; L167-W181 HydrophobicContact CD2-CD2 4.37Å; L167-W181 HydrophobicContact CD2-CE3 3.32Å; L167-W181 HydrophobicContact CD2-CZ3 3.58Å; L167-W181 PolarHBondContact N-O 3.43Å; L167-W181 PolarHBondContact O-N 2.81Å; L167-L186 HydrophobicContact CB-CD1 4Å; L167-L186 HydrophobicContact CD1-CD1 4.07Å; L167-F208 HydrophobicContact CD1-CD1 3.94Å; L167-F208 HydrophobicContact CD1-CE1 3.42Å; L167-F208 VanDerWaalsContact CD1-CE1 3.42Å; L167-F208 HydrophobicContact CD1-CE2 4.29Å; L167-F208 HydrophobicContact CD1-CZ 3.61Å; L167-F208 HydrophobicContact CG-CE1 4.36Å; L167-F220 HydrophobicContact CD1-CE2 4.23Å; L167-F220 HydrophobicContact CD1-CZ 4.29Å; L167-I222 HydrophobicContact CD1-CD1 4.07Å
168Y84.7Confident80.1Confident3 Ų329.6 Ų29.61%0.01216%0.158CC..EExtended strand (participates in β ladder)trans-123.5145.2177.4-63.3-87.5000110.5L86 P87 I160 I161 R166 V177 A179L86-Y168 HydrophobicContact CB-CE2 4.43Å; L86-Y168 HydrophobicContact CD1-CD2 3.95Å; L86-Y168 HydrophobicContact CD1-CE2 3.8Å; L86-Y168 HydrophobicContact CD2-CD1 4.03Å; L86-Y168 HydrophobicContact CD2-CD2 3.68Å; L86-Y168 HydrophobicContact CD2-CE1 4.34Å; L86-Y168 HydrophobicContact CD2-CE2 4Å; L86-Y168 HydrophobicContact CD2-CG 3.67Å; L86-Y168 HydrophobicContact CG-CD2 4.38Å; L86-Y168 HydrophobicContact CG-CE2 4.31Å; P87-Y168 HydrophobicContact CG-CE1 3.87Å; I160-Y168 WeakPolarHBondContact CA-O 3.38Å; I161-Y168 PolarHBondContact N-O 3Å; I161-Y168 PolarHBondContact O-N 3.18Å; R166-Y168 HydrophobicContact CB-CD2 4.16Å; R166-Y168 HydrophobicContact CB-CE1 4.47Å; R166-Y168 HydrophobicContact CB-CE2 3.56Å; R166-Y168 VanDerWaalsContact CD-OH 3.31Å; R166-Y168 WeakPolarHBondContact CD-OH 3.35Å; R166-Y168 HydrophobicContact CG-CE2 4.43Å; Y168-V177 HydrophobicContact CD1-CG1 3.73Å; Y168-A179 WeakPolarHBondContact CA-O 3.46Å
169V83.8Confident80.1Confident3 Ų330.2 Ų30.22%0.01816%0.164CC..EExtended strand (participates in β ladder)trans-115.9118.21681750000106.9L158 I160 L167 V177 M178 A179 W181 V227L158-V169 HydrophobicContact CD1-CG1 4.27Å; L158-V169 HydrophobicContact CD2-CG1 4.34Å; I160-V169 HydrophobicContact CG1-CG2 4.43Å; L167-V169 HydrophobicContact CD2-CG2 4.23Å; V169-V177 CarbonylContact O-C 3.43Å; V169-M178 HydrophobicContact CG1-CB 4.38Å; V169-M178 HydrophobicContact CG1-SD 4.49Å; V169-M178 PolarHBondContact O-N 3.29Å; V169-A179 HydrophobicContact CB-CB 4.41Å; V169-A179 PolarHBondContact N-O 3.08Å; V169-A179 PolarHBondContact O-N 2.92Å; V169-W181 HydrophobicContact CB-CZ3 4.39Å; V169-W181 HydrophobicContact CG2-CH2 4.21Å; V169-W181 HydrophobicContact CG2-CZ3 3.66Å; V169-V227 HydrophobicContact CG1-CG1 4.01Å; V169-V227 HydrophobicContact CG2-CG1 3.77Å
170L81.2Confident80.2Confident0 Ų032.3 Ų32.30%018%0.179CC..EExtended strand (participates in β ladder)trans-108.2131.6-179.8-177.484.8000108.8I70 C84 L158 S159 I161 L172 N176 V177I70-L170 HydrophobicContact CD1-CD2 3.91Å; C84-L170 HydrophobicContact CB-CD1 4.17Å; L158-L170 CarbonylContact C-O 3.6Å; L158-L170 WeakPolarHBondContact CA-O 3.31Å; S159-L170 PolarHBondContact N-O 3.23Å; S159-L170 PolarHBondContact O-N 3.11Å; I161-L170 HydrophobicContact CD1-CB 3.51Å; I161-L170 HydrophobicContact CD1-CD2 4.08Å; I161-L170 HydrophobicContact CD1-CG 4.36Å; L170-L172 HydrophobicContact CD2-CD2 4.15Å; L170-N176 WeakPolarHBondContact CA-O 3.2Å; L170-V177 HydrophobicContact CD1-CG2 3.96Å
171D79.2Confident80.1Confident24 Ų2436.1 Ų36.113%0.12819%0.194CC..EExtended strand (participates in β ladder)trans-82.3121.6165.2175.44.7000109.2L158 S173 T174 H175 N176 M178L158-D171 HydrophobicContact CD2-CB 4.27Å; D171-S173 VanDerWaalsContact C-N 3.33Å; D171-S173 VanDerWaalsContact CG-OG 3.26Å; D171-S173 WeakPolarHBondContact OD1-CB 3.29Å; D171-S173 PolarHBondContact OD1-N 2.84Å; D171-S173 PolarHBondContact OD1-OG 2.81Å; D171-S173 PolarHBondContact OD2-OG 2.84Å; D171-S173 VanDerWaalsContact OD2-OG 3.13Å; D171-T174 VanDerWaalsContact CB-OG1 3.3Å; D171-T174 WeakPolarHBondContact CB-OG1 3.49Å; D171-T174 VanDerWaalsContact OD2-CG2 3.28Å; D171-T174 WeakPolarHBondContact OD2-CG2 3.42Å; D171-T174 PolarHBondContact OD2-OG1 2.8Å; D171-H175 WeakPolarHBondContact O-CA 3.5Å; D171-H175 PolarHBondContact O-N 2.66Å; D171-N176 PolarHBondContact N-O 2.84Å; D171-N176 PolarHBondContact O-N 2.9Å; D171-M178 HydrophobicContact CB-CG 3.79Å; D171-M178 HydrophobicContact CB-SD 3.73Å
172L72.5Confident79.6Confident14 Ų1436.9 Ų36.97%0.07320%0.199CC..THydrogen-bonded Turntrans-75.3-22.5-178.1-72.2163.9000113.4I57 T136 S157 S159 L170 H175I57-L172 HydrophobicContact CD1-CD1 3.35Å; I57-L172 HydrophobicContact CD1-CD2 3.47Å; I57-L172 VanDerWaalsContact CD1-CD2 3.47Å; I57-L172 HydrophobicContact CD1-CG 3.99Å; I57-L172 HydrophobicContact CG1-CD1 4.1Å; I57-L172 HydrophobicContact CG2-CD1 4.41Å; T136-L172 HydrophobicContact CG2-CD1 3.38Å; S157-L172 VanDerWaalsContact CB-CD1 3.48Å; S157-L172 VanDerWaalsContact O-CB 3.27Å; S157-L172 WeakPolarHBondContact O-CB 3.35Å; S157-L172 PolarHBondContact O-N 2.85Å; S159-L172 WeakPolarHBondContact OG-CD1 3.38Å; S159-L172 VanDerWaalsContact OG-CD2 3.29Å; S159-L172 WeakPolarHBondContact OG-CD2 3.4Å; S159-L172 WeakPolarHBondContact OG-CG 3.48Å; L170-L172 HydrophobicContact CD2-CD2 4.15Å; L172-H175 PolarHBondContact O-CE1 2.78Å; L172-H175 PolarHBondContact O-ND1 2.82Å
173S71Confident78.9Confident69 Ų6936.9 Ų36.948%0.48320%0.199SC..THydrogen-bonded Turntrans-75-39.917765.50000111.8G155 D171G155-S173 WeakPolarHBondContact O-CB 3.45Å; D171-S173 VanDerWaalsContact C-N 3.33Å; D171-S173 VanDerWaalsContact CG-OG 3.26Å; D171-S173 WeakPolarHBondContact OD1-CB 3.29Å; D171-S173 PolarHBondContact OD1-N 2.84Å; D171-S173 PolarHBondContact OD1-OG 2.81Å; D171-S173 PolarHBondContact OD2-OG 2.84Å; D171-S173 VanDerWaalsContact OD2-OG 3.13Å
174T74.3Confident77.9Confident68 Ų6842 Ų4242%0.41722%0.224SC..THydrogen-bonded Turntrans-97.5-9.6-178.360.10000113.4D171 N176D171-T174 VanDerWaalsContact CB-OG1 3.3Å; D171-T174 WeakPolarHBondContact CB-OG1 3.49Å; D171-T174 VanDerWaalsContact OD2-CG2 3.28Å; D171-T174 WeakPolarHBondContact OD2-CG2 3.42Å; D171-T174 PolarHBondContact OD2-OG1 2.8Å; T174-N176 PolarHBondContact O-N 2.77Å; T174-N176 VanDerWaalsContact O-N 3.13Å; T174-N176 PolarHBondContact O-ND2 3.46Å
175H74.1Confident77.1Confident75 Ų7544.5 Ų44.535%0.34724%0.24SC..THydrogen-bonded Turntrans53.524.2-171.9-58.3-48.9000113.9C84 D171 L172C84-H175 PolarHBondContact SG-O 2.75Å; D171-H175 WeakPolarHBondContact O-CA 3.5Å; D171-H175 PolarHBondContact O-N 2.66Å; L172-H175 PolarHBondContact O-CE1 2.78Å; L172-H175 PolarHBondContact O-ND1 2.82Å
176N78Confident76.5Confident103 Ų10345 Ų4555%0.55124%0.24SC*.EExtended strand (participates in β ladder)trans-105.5142-178.1-73.2-37.8000111.7L170 D171 T174 M178L170-N176 WeakPolarHBondContact CA-O 3.2Å; D171-N176 PolarHBondContact N-O 2.84Å; D171-N176 PolarHBondContact O-N 2.9Å; T174-N176 PolarHBondContact O-N 2.77Å; T174-N176 VanDerWaalsContact O-N 3.13Å; T174-N176 PolarHBondContact O-ND2 3.46Å; N176-M178 PolarHBondContact O-N 2.76Å
177V76.5Confident75.4Confident45 Ų4545 Ų4527%0.27324%0.242SC..EExtended strand (participates in β ladder)trans-73.4108.9172.1175.70000108.3L86 Y168 V169 L170 A179L86-V177 HydrophobicContact CD2-CG2 4.49Å; Y168-V177 HydrophobicContact CD1-CG1 3.73Å; V169-V177 CarbonylContact O-C 3.43Å; L170-V177 HydrophobicContact CD1-CG2 3.96Å; V177-A179 WeakPolarHBondContact CG1-O 3.21Å
178M74.5Confident74.2Confident80 Ų8045.5 Ų45.539%0.39425%0.245SC..EExtended strand (participates in β ladder)trans-73.7-37.4178.7-65.3-176.873.600112.3L158 V169 D171 N176 T230L158-M178 HydrophobicContact CD2-SD 3.37Å; L158-M178 WeakPolarHBondContact CD2-SD 3.42Å; V169-M178 HydrophobicContact CG1-CB 4.38Å; V169-M178 HydrophobicContact CG1-SD 4.49Å; V169-M178 PolarHBondContact O-N 3.29Å; D171-M178 HydrophobicContact CB-CG 3.79Å; D171-M178 HydrophobicContact CB-SD 3.73Å; N176-M178 PolarHBondContact O-N 2.76Å; M178-T230 HydrophobicContact CE-CG2 3.87Å
179A77.9Confident72.8Confident19 Ų1947.1 Ų47.116%0.15726%0.256CS..EExtended strand (participates in β ladder)trans-153.4152.5-177.800000111.4Y168 V169 V177 W181Y168-A179 WeakPolarHBondContact CA-O 3.46Å; V169-A179 HydrophobicContact CB-CB 4.41Å; V169-A179 PolarHBondContact N-O 3.08Å; V169-A179 PolarHBondContact O-N 2.92Å; V177-A179 WeakPolarHBondContact CG1-O 3.21Å; A179-W181 HydrophobicContact CB-CE3 4.19Å; A179-W181 HydrophobicContact CB-CH2 3.24Å; A179-W181 HydrophobicContact CB-CZ2 3.9Å; A179-W181 HydrophobicContact CB-CZ3 3.39Å
180S80.1Confident71.7Confident49 Ų4953.2 Ų53.234%0.34329%0.289SS..EExtended strand (participates in β ladder)trans-142.4142.7171.381.20000110.8L167L167-S180 CarbonylContact O-C 3.54Å; L167-S180 WeakPolarHBondContact O-CA 3.45Å
181W79.7Confident70.9Confident81 Ų8155.2 Ų55.231%0.30730%0.296SS..EExtended strand (participates in β ladder)trans-130128.2175.3-62.4-95.1000108.6R166 L167 V169 A179 D185 L186R166-W181 CarbonylContact C-O 3.54Å; R166-W181 VanDerWaalsContact CA-O 3.23Å; R166-W181 WeakPolarHBondContact CA-O 3.31Å; R166-W181 VanDerWaalsContact CB-O 3.31Å; R166-W181 WeakPolarHBondContact CB-O 3.23Å; L167-W181 HydrophobicContact CD2-CD2 4.37Å; L167-W181 HydrophobicContact CD2-CE3 3.32Å; L167-W181 HydrophobicContact CD2-CZ3 3.58Å; L167-W181 PolarHBondContact N-O 3.43Å; L167-W181 PolarHBondContact O-N 2.81Å; V169-W181 HydrophobicContact CB-CZ3 4.39Å; V169-W181 HydrophobicContact CG2-CH2 4.21Å; V169-W181 HydrophobicContact CG2-CZ3 3.66Å; A179-W181 HydrophobicContact CB-CE3 4.19Å; A179-W181 HydrophobicContact CB-CH2 3.24Å; A179-W181 HydrophobicContact CB-CZ2 3.9Å; A179-W181 HydrophobicContact CB-CZ3 3.39Å; W181-D185 HydrophobicContact CB-CB 4.13Å; W181-L186 HydrophobicContact CB-CD1 4.26Å; W181-L186 HydrophobicContact CB-CD2 3.98Å; W181-L186 HydrophobicContact CB-CG 3.8Å; W181-L186 HydrophobicContact CG-CD2 4.1Å; W181-L186 HydrophobicContact CG-CG 4.46Å
182S74.5Confident70.3Confident16 Ų1657.6 Ų57.611%0.11231%0.309CS..EExtended strand (participates in β ladder)trans-66.5159.1162.170.20000109.9M184 D185 L186S182-M184 PolarHBondContact O-N 2.87Å; S182-M184 PolarHBondContact OG-N 3.15Å; S182-D185 VanDerWaalsContact CB-OD2 3.3Å; S182-D185 WeakPolarHBondContact CB-OD2 3.42Å; S182-D185 PolarHBondContact N-OD2 3.35Å; S182-D185 WeakPolarHBondContact O-CA 3.48Å; S182-D185 WeakPolarHBondContact O-CB 3.07Å; S182-D185 PolarHBondContact O-N 3.11Å; S182-D185 PolarHBondContact OG-N 3.32Å; S182-D185 PolarHBondContact OG-OD1 3.27Å; S182-D185 PolarHBondContact OG-OD2 2.75Å; S182-L186 PolarHBondContact O-N 3.16Å
183W71.9Confident70.3Confident1 Ų159.5 Ų59.50%0.00432%0.316CS..THydrogen-bonded Turntrans-58.7-31.2172.2-56.6122.2000112.1L162 S163 R164 A165 L186 K187 L188 W191 I194 I210 F220L162-W183 HydrophobicContact CB-CH2 4.44Å; L162-W183 HydrophobicContact CD1-CH2 4.37Å; L162-W183 HydrophobicContact CD2-CH2 3.53Å; L162-W183 HydrophobicContact CD2-CZ2 4.47Å; L162-W183 HydrophobicContact CD2-CZ3 4.19Å; L162-W183 HydrophobicContact CG-CH2 4.3Å; S163-W183 WeakPolarHBondContact O-CZ2 3.21Å; R164-W183 PolarHBondContact O-NE1 3.3Å; A165-W183 PolarHBondContact O-NE1 2.88Å; W183-L186 HydrophobicContact CE3-CD1 3.92Å; W183-L186 HydrophobicContact CZ3-CD1 4.02Å; W183-L186 CarbonylContact O-C 3.6Å; W183-L186 PolarHBondContact O-N 3.15Å; W183-K187 PolarHBondContact O-N 2.85Å; W183-L188 HydrophobicContact CB-CB 4.31Å; W183-L188 HydrophobicContact CB-CD1 4.33Å; W183-L188 HydrophobicContact CE3-CD1 3.89Å; W183-L188 WeakPolarHBondContact O-CA 3.4Å; W183-L188 VanDerWaalsContact O-CB 3.26Å; W183-L188 WeakPolarHBondContact O-CB 3.29Å; W183-L188 PolarHBondContact O-N 3.01Å; W183-W191 HydrophobicContact CB-CB 4.19Å; W183-W191 WeakPolarHBondContact CB-O 3.47Å; W183-I194 HydrophobicContact CD2-CG2 4.12Å; W183-I194 HydrophobicContact CH2-CD1 3.85Å; W183-I194 HydrophobicContact CH2-CG1 4.44Å; W183-I194 HydrophobicContact CH2-CG2 4.44Å; W183-I194 HydrophobicContact CZ2-CB 4.38Å; W183-I194 HydrophobicContact CZ2-CD1 3.4Å; W183-I194 HydrophobicContact CZ2-CG1 3.58Å; W183-I194 HydrophobicContact CZ2-CG2 3.9Å; W183-I210 HydrophobicContact CE3-CD1 4.38Å; W183-I210 HydrophobicContact CH2-CG2 4Å; W183-I210 HydrophobicContact CZ3-CD1 4.39Å; W183-I210 HydrophobicContact CZ3-CG2 4.08Å; W183-F220 HydrophobicContact CZ3-CZ 4.27Å
184M65.9Low70.7Confident108 Ų10856.2 Ų56.253%0.53229%0.293SS..THydrogen-bonded Turntrans-66.9-38.2171.9-69.7-163.5-92.600112.5S182 L186 K187 N192S182-M184 PolarHBondContact O-N 2.87Å; S182-M184 PolarHBondContact OG-N 3.15Å; M184-L186 VanDerWaalsContact C-N 3.29Å; M184-L186 PolarHBondContact O-N 3.4Å; M184-K187 WeakPolarHBondContact O-CA 3.32Å; M184-K187 PolarHBondContact O-N 2.89Å; M184-N192 WeakPolarHBondContact CE-OD1 3.22Å
185D68.2Low70.8Confident88 Ų8857.7 Ų57.747%0.47129%0.291SS..THydrogen-bonded Turntrans-64.5-35.9174.4-57.1-38000111.2R166 W181 S182 K187R166-D185 IonicContact NH2-OD2 3.3Å; R166-D185 PolarHBondContact NH2-OD2 3.18Å; W181-D185 HydrophobicContact CB-CB 4.13Å; S182-D185 VanDerWaalsContact CB-OD2 3.3Å; S182-D185 WeakPolarHBondContact CB-OD2 3.42Å; S182-D185 PolarHBondContact N-OD2 3.35Å; S182-D185 WeakPolarHBondContact O-CA 3.48Å; S182-D185 WeakPolarHBondContact O-CB 3.07Å; S182-D185 PolarHBondContact O-N 3.11Å; S182-D185 PolarHBondContact OG-N 3.32Å; S182-D185 PolarHBondContact OG-OD1 3.27Å; S182-D185 PolarHBondContact OG-OD2 2.75Å; D185-K187 PolarHBondContact O-N 2.88Å; D185-K187 VanDerWaalsContact O-N 3.12Å
186L67.6Low71.1Confident29 Ų2958.4 Ų58.415%0.15230%0.298CS..THydrogen-bonded Turntrans-7615.2170.3-63.3174.8000113.1L167 W181 S182 W183 M184 L188 F220L167-L186 HydrophobicContact CB-CD1 4Å; L167-L186 HydrophobicContact CD1-CD1 4.07Å; W181-L186 HydrophobicContact CB-CD1 4.26Å; W181-L186 HydrophobicContact CB-CD2 3.98Å; W181-L186 HydrophobicContact CB-CG 3.8Å; W181-L186 HydrophobicContact CG-CD2 4.1Å; W181-L186 HydrophobicContact CG-CG 4.46Å; S182-L186 PolarHBondContact O-N 3.16Å; W183-L186 HydrophobicContact CE3-CD1 3.92Å; W183-L186 HydrophobicContact CZ3-CD1 4.02Å; W183-L186 CarbonylContact O-C 3.6Å; W183-L186 PolarHBondContact O-N 3.15Å; M184-L186 VanDerWaalsContact C-N 3.29Å; M184-L186 PolarHBondContact O-N 3.4Å; L186-L188 HydrophobicContact CB-CD1 4.43Å; L186-L188 PolarHBondContact O-N 3.3Å; L186-F220 HydrophobicContact CD1-CE2 4.21Å; L186-F220 HydrophobicContact CD1-CZ 3.94Å
187K60.9Low71.3Confident68 Ų6854.2 Ų54.230%0.29628%0.277SS..THydrogen-bonded Turntrans60.521.8177-54.7-179.1177.8179.60114.2W183 M184 D185 S189 I618 T619 L620W183-K187 PolarHBondContact O-N 2.85Å; M184-K187 WeakPolarHBondContact O-CA 3.32Å; M184-K187 PolarHBondContact O-N 2.89Å; D185-K187 PolarHBondContact O-N 2.88Å; D185-K187 VanDerWaalsContact O-N 3.12Å; K187-S189 VanDerWaalsContact C-N 3.29Å; K187-S189 PolarHBondContact O-N 3.41Å; K187-I618 HydrophobicContact CB-CG2 4.33Å; K187-I618 HydrophobicContact CD-CG2 4.11Å; K187-I618 HydrophobicContact CG-CG2 4.34Å; K187-T619 WeakPolarHBondContact O-CA 3.42Å; K187-L620 HydrophobicContact CB-CD1 3.89Å; K187-L620 HydrophobicContact CD-CD1 4.35Å
188L61.5Low71.5Confident13 Ų1355.9 Ų55.97%0.06828%0.282CS..  trans-88.272169.2-59.2158.4000108.5W183 L186 W191 I210 F220W183-L188 HydrophobicContact CB-CB 4.31Å; W183-L188 HydrophobicContact CB-CD1 4.33Å; W183-L188 HydrophobicContact CE3-CD1 3.89Å; W183-L188 WeakPolarHBondContact O-CA 3.4Å; W183-L188 VanDerWaalsContact O-CB 3.26Å; W183-L188 WeakPolarHBondContact O-CB 3.29Å; W183-L188 PolarHBondContact O-N 3.01Å; L186-L188 HydrophobicContact CB-CD1 4.43Å; L186-L188 PolarHBondContact O-N 3.3Å; L188-W191 HydrophobicContact CB-CB 4.09Å; L188-W191 HydrophobicContact CB-CG 4.3Å; L188-W191 WeakPolarHBondContact O-CB 3.33Å; L188-W191 PolarHBondContact O-N 3.33Å; L188-W191 VanDerWaalsContact O-N 3.16Å; L188-I210 HydrophobicContact CD1-CD1 3.25Å; L188-I210 HydrophobicContact CD2-CD1 4.31Å; L188-I210 HydrophobicContact CG-CD1 4.39Å; L188-F220 HydrophobicContact CD1-CE1 4.45Å
189S55.8Low71.9Confident36 Ų3653 Ų5325%0.25227%0.268SS..THydrogen-bonded Turntrans-61.1144.5178.957.30000111.2K187 W191 N616 T619K187-S189 VanDerWaalsContact C-N 3.29Å; K187-S189 PolarHBondContact O-N 3.41Å; S189-W191 PolarHBondContact O-N 3.09Å; S189-N616 PolarHBondContact OG-ND2 3.21Å; S189-T619 VanDerWaalsContact OG-CG2 3.27Å; S189-T619 WeakPolarHBondContact OG-CG2 3.39Å
190N59.6Low71.7Confident131 Ų13153.1 Ų53.170%0.70127%0.266SS*.THydrogen-bonded Turntrans70.4-1.5-170.9-56.4-21.3000116.3N192N190-N192 PolarHBondContact O-N 3.18Å
191W64.2Low71.4Confident43 Ų4353.1 Ų53.116%0.16327%0.267CS..  trans-96.592.1171.8-71.143.5000107.9W183 L188 S189 Y193 I194 I210 G212 S216W183-W191 HydrophobicContact CB-CB 4.19Å; W183-W191 WeakPolarHBondContact CB-O 3.47Å; L188-W191 HydrophobicContact CB-CB 4.09Å; L188-W191 HydrophobicContact CB-CG 4.3Å; L188-W191 WeakPolarHBondContact O-CB 3.33Å; L188-W191 PolarHBondContact O-N 3.33Å; L188-W191 VanDerWaalsContact O-N 3.16Å; S189-W191 PolarHBondContact O-N 3.09Å; W191-Y193 VanDerWaalsContact C-N 3.28Å; W191-I194 HydrophobicContact CE3-CG2 3.76Å; W191-I194 HydrophobicContact CZ3-CG2 4Å; W191-I210 HydrophobicContact CE3-CD1 3.86Å; W191-I210 HydrophobicContact CH2-CD1 4.38Å; W191-I210 HydrophobicContact CH2-CG1 4.35Å; W191-I210 HydrophobicContact CZ3-CB 4.16Å; W191-I210 HydrophobicContact CZ3-CD1 3.53Å; W191-I210 HydrophobicContact CZ3-CG1 3.73Å; W191-G212 VanDerWaalsContact CH2-CA 3.44Å; W191-S216 WeakPolarHBondContact CH2-O 3.43Å; W191-S216 WeakPolarHBondContact CZ2-OG 3.48Å
192N67.5Low70.9Confident73 Ų7352.1 Ų52.139%0.3927%0.27SS..SBendtrans-78.4-22.9170.9-66.5-11.6000111M184 N190M184-N192 WeakPolarHBondContact CE-OD1 3.22Å; N190-N192 PolarHBondContact O-N 3.18Å
193Y73.4Confident70.3Confident55 Ų5555 Ų5522%0.21629%0.289CS..  trans-154.2158.7179.665-81.9000112.2I123 R164 W191 Y195I123-Y193 HydrophobicContact CD1-CD1 3.88Å; I123-Y193 HydrophobicContact CD1-CD2 4.25Å; I123-Y193 HydrophobicContact CD1-CE1 4.16Å; I123-Y193 HydrophobicContact CD1-CE2 4.47Å; I123-Y193 HydrophobicContact CD1-CG 3.96Å; R164-Y193 CarbonylContact O-C 3.55Å; R164-Y193 WeakPolarHBondContact O-CA 3.41Å; R164-Y193 WeakPolarHBondContact O-CB 3.42Å; W191-Y193 VanDerWaalsContact C-N 3.28Å; Y193-Y195 HydrophobicContact CD2-CE2 4.24Å; Y193-Y195 HydrophobicContact CE2-CD1 4.46Å; Y193-Y195 HydrophobicContact CE2-CD2 4.18Å; Y193-Y195 AromaticContact CE2-CE1 3.84Å; Y193-Y195 HydrophobicContact CE2-CE1 3.84Å; Y193-Y195 AromaticContact CE2-CE2 3.46Å; Y193-Y195 HydrophobicContact CE2-CE2 3.46Å; Y193-Y195 VanDerWaalsContact CE2-CE2 3.46Å; Y193-Y195 AromaticContact CE2-CZ 3.33Å; Y193-Y195 WeakPolarHBondContact CE2-OH 3.07Å; Y193-Y195 AromaticContact CZ-CZ 3.9Å; Y193-Y195 PolarHBondContact OH-OH 3.2Å
194I78.5Confident69.8Low0 Ų057 Ų570%030%0.3CS..  trans-109.5152.8173.158.8159.7000111.2V132 R164 W183 W191 A197 I210V132-I194 HydrophobicContact CB-CD1 4.48Å; V132-I194 HydrophobicContact CG2-CD1 4.4Å; R164-I194 WeakPolarHBondContact CG-O 3.49Å; R164-I194 PolarHBondContact NH1-O 3.05Å; R164-I194 VanDerWaalsContact NH1-O 3.15Å; R164-I194 WeakPolarHBondContact O-CG1 3.27Å; R164-I194 PolarHBondContact O-N 3.47Å; W183-I194 HydrophobicContact CD2-CG2 4.12Å; W183-I194 HydrophobicContact CH2-CD1 3.85Å; W183-I194 HydrophobicContact CH2-CG1 4.44Å; W183-I194 HydrophobicContact CH2-CG2 4.44Å; W183-I194 HydrophobicContact CZ2-CB 4.38Å; W183-I194 HydrophobicContact CZ2-CD1 3.4Å; W183-I194 HydrophobicContact CZ2-CG1 3.58Å; W183-I194 HydrophobicContact CZ2-CG2 3.9Å; W191-I194 HydrophobicContact CE3-CG2 3.76Å; W191-I194 HydrophobicContact CZ3-CG2 4Å; I194-A197 HydrophobicContact CD1-CB 3.63Å; I194-I210 HydrophobicContact CD1-CG2 4.26Å; I194-I210 HydrophobicContact CG2-CB 4.05Å; I194-I210 HydrophobicContact CG2-CD1 4.38Å; I194-I210 HydrophobicContact CG2-CG2 4.44Å
195Y76.6Confident70Confident99 Ų9952.2 Ų52.239%0.38828%0.278SS..SBendtrans-91.3-40178.3-72.9-86.7000112.7R164 Y193 R211 G212 K213R164-Y195 VanDerWaalsContact NH1-CA 3.25Å; R164-Y195 PolarHBondContact NH1-O 2.86Å; Y193-Y195 HydrophobicContact CD2-CE2 4.24Å; Y193-Y195 HydrophobicContact CE2-CD1 4.46Å; Y193-Y195 HydrophobicContact CE2-CD2 4.18Å; Y193-Y195 AromaticContact CE2-CE1 3.84Å; Y193-Y195 HydrophobicContact CE2-CE1 3.84Å; Y193-Y195 AromaticContact CE2-CE2 3.46Å; Y193-Y195 HydrophobicContact CE2-CE2 3.46Å; Y193-Y195 VanDerWaalsContact CE2-CE2 3.46Å; Y193-Y195 AromaticContact CE2-CZ 3.33Å; Y193-Y195 WeakPolarHBondContact CE2-OH 3.07Å; Y193-Y195 AromaticContact CZ-CZ 3.9Å; Y193-Y195 PolarHBondContact OH-OH 3.2Å; Y195-R211 PolarHBondContact N-O 3.08Å; Y195-G212 VanDerWaalsContact CD2-C 3.41Å; Y195-G212 VanDerWaalsContact CD2-O 3.26Å; Y195-G212 WeakPolarHBondContact CD2-O 3.26Å; Y195-K213 HydrophobicContact CE2-CB 4.09Å
196N79.5Confident70.4Confident90 Ų9048 Ų4848%0.48126%0.256SS..EExtended strand (participates in β ladder)trans-150.9160.1177.6-156.22.2000109.9V132 R211V132-N196 WeakPolarHBondContact CG1-OD1 3.11Å; N196-R211 HydrophobicContact CB-CB 4.36Å; N196-R211 PolarHBondContact O-N 2.9Å
197A83.3Confident70.9Confident14 Ų1446.7 Ų46.712%0.11625%0.249CC..EExtended strand (participates in β ladder)trans-153.6158.1174.500000111.7V132 A133 L162 I194 W209 I210V132-A197 HydrophobicContact CG1-CB 4.05Å; A133-A197 HydrophobicContact CB-CB 4.36Å; A133-A197 WeakPolarHBondContact CB-O 3.31Å; L162-A197 HydrophobicContact CD1-CB 3.42Å; L162-A197 VanDerWaalsContact CD1-CB 3.42Å; I194-A197 HydrophobicContact CD1-CB 3.63Å; A197-W209 CarbonylContact C-O 3.44Å; A197-W209 WeakPolarHBondContact CA-O 3.26Å; A197-W209 VanDerWaalsContact CB-O 3.27Å; A197-W209 WeakPolarHBondContact CB-O 3.47Å; A197-I210 HydrophobicContact CB-CG2 4Å
198E80.7Confident71.9Confident80 Ų8043.5 Ų43.537%0.37424%0.235SC..EExtended strand (participates in β ladder)trans-136136172.2-164.9176.4163.700107.9W209E198-W209 HydrophobicContact CB-CB 4.25Å; E198-W209 PolarHBondContact N-O 2.97Å; E198-W209 PolarHBondContact O-N 3.23Å
199I82.2Confident72.7Confident19 Ų1944.4 Ų44.410%0.09724%0.237CC..EExtended strand (participates in β ladder)trans-119.9133.4-179.7-47.5172.4000107.8A133 T135 I160 L162 V206 N207 F208A133-I199 HydrophobicContact CB-CD1 4.03Å; A133-I199 HydrophobicContact CB-CG1 3.87Å; T135-I199 HydrophobicContact CG2-CB 4.23Å; T135-I199 HydrophobicContact CG2-CG2 3.57Å; I160-I199 HydrophobicContact CG2-CD1 4.45Å; L162-I199 HydrophobicContact CB-CD1 4.32Å; L162-I199 HydrophobicContact CD1-CD1 3.74Å; L162-I199 HydrophobicContact CD1-CG1 3.51Å; L162-I199 HydrophobicContact CG-CD1 3.53Å; L162-I199 HydrophobicContact CG-CG1 3.93Å; I199-V206 HydrophobicContact CG2-CG1 3.38Å; I199-N207 WeakPolarHBondContact CA-O 3.28Å; I199-F208 HydrophobicContact CD1-CE1 4.49Å; I199-F208 HydrophobicContact CG1-CD1 4.21Å; I199-F208 HydrophobicContact CG2-CD1 4.14Å; I199-F208 HydrophobicContact CG2-CE1 4.04Å
200T74.7Confident74Confident22 Ų2242.8 Ų42.814%0.13523%0.226CC..EExtended strand (participates in β ladder)trans-131.2122.1175.762.30000108.2N207 A704T200-N207 PolarHBondContact N-O 2.9Å; T200-N207 PolarHBondContact O-N 2.86Å; T200-A704 HydrophobicContact CG2-CB 3.56Å
201S74.2Confident74.8Confident50 Ų5041.6 Ų41.635%0.3521%0.212SC..EExtended strand (participates in β ladder)trans-91.8138.1173.846.80000110.3
202T68.3Low75.1Confident60 Ų6039.6 Ų39.637%0.36820%0.204SC..  trans-106.3179.9164.165.10000108.3N204 A205T202-N204 PolarHBondContact O-N 3.25Å; T202-N204 VanDerWaalsContact O-N 3.16Å; T202-A205 PolarHBondContact N-O 2.88Å; T202-A205 PolarHBondContact OG1-N 3.48Å; T202-A205 VanDerWaalsContact OG1-N 3.12Å; T202-A205 PolarHBondContact OG1-O 3.03Å
203S62.3Low75.1Confident75 Ų7540.3 Ų40.352%0.52420%0.203SC..SBendtrans-60.1-24.917757.40000113.4S141S141-S203 WeakPolarHBondContact CB-O 3.46Å; S141-S203 PolarHBondContact OG-O 2.86Å
204N61.4Low74.5Confident43 Ų4344.8 Ų44.823%0.2323%0.231CC..SBendtrans-130.3-7.2-166.9-60.925000114.5T202 L224 Y646T202-N204 PolarHBondContact O-N 3.25Å; T202-N204 VanDerWaalsContact O-N 3.16Å; N204-L224 WeakPolarHBondContact O-CB 2.9Å; N204-L224 PolarHBondContact O-N 3.16Å; N204-Y646 HydrophobicContact CB-CD2 4.22Å; N204-Y646 HydrophobicContact CB-CE2 4.2Å; N204-Y646 PolarHBondContact ND2-OH 2.85Å
205A70.5Confident73.6Confident8 Ų849.7 Ų49.77%0.06626%0.257CS..EExtended strand (participates in β ladder)trans-155.5157.1179.800000111.5T202 T221T202-A205 PolarHBondContact N-O 2.88Å; T202-A205 PolarHBondContact OG1-N 3.48Å; T202-A205 VanDerWaalsContact OG1-N 3.12Å; T202-A205 PolarHBondContact OG1-O 3.03Å; A205-T221 HydrophobicContact CB-CG2 3.61Å
206V75.7Confident73.1Confident0 Ų046.5 Ų46.50%025%0.25CC..EExtended strand (participates in β ladder)trans-112.2126.4173.8-178.70000108.6V137 I160 I199 F208 T221 I222 L224V137-V206 HydrophobicContact CG2-CG2 3.74Å; I160-V206 HydrophobicContact CD1-CB 3.78Å; I160-V206 HydrophobicContact CD1-CG1 3.72Å; I160-V206 HydrophobicContact CD1-CG2 3.25Å; I199-V206 HydrophobicContact CG2-CG1 3.38Å; V206-F208 HydrophobicContact CB-CE2 3.94Å; V206-F208 HydrophobicContact CB-CZ 3.96Å; V206-F208 HydrophobicContact CG1-CD2 4.41Å; V206-F208 HydrophobicContact CG1-CE1 3.87Å; V206-F208 HydrophobicContact CG1-CE2 3.68Å; V206-F208 HydrophobicContact CG1-CZ 3.38Å; V206-F208 WeakPolarHBondContact O-CD2 3.47Å; V206-F208 WeakPolarHBondContact O-CE2 3.39Å; V206-T221 WeakPolarHBondContact O-CA 3.29Å; V206-I222 PolarHBondContact N-O 2.83Å; V206-I222 PolarHBondContact O-N 2.8Å; V206-L224 HydrophobicContact CG2-CD1 3.49Å; V206-L224 VanDerWaalsContact CG2-CD1 3.49Å
207N77.7Confident72.5Confident1 Ų145.5 Ų45.51%0.00525%0.247CC..EExtended strand (participates in β ladder)trans-104.6140.2180-52.3-49.5000109.8I199 T200 F219 T221 V648I199-N207 WeakPolarHBondContact CA-O 3.28Å; T200-N207 PolarHBondContact N-O 2.9Å; T200-N207 PolarHBondContact O-N 2.86Å; N207-F219 HydrophobicContact CB-CE2 4Å; N207-F219 HydrophobicContact CB-CZ 4.48Å; N207-T221 WeakPolarHBondContact OD1-CB 3.38Å; N207-T221 WeakPolarHBondContact OD1-CG2 3.48Å; N207-T221 PolarHBondContact OD1-OG1 3.01Å; N207-V648 HydrophobicContact CB-CG1 4.42Å; N207-V648 PolarHBondContact ND2-O 3.4Å; N207-V648 WeakPolarHBondContact OD1-CG1 3.32Å
208F81.6Confident71.7Confident1 Ų145.1 Ų45.10%0.00424%0.244CC..EExtended strand (participates in β ladder)trans-124.4124.3-174.5-57.8-89.4000109.2I160 L162 L167 I199 V206 F219 F220 I222I160-F208 HydrophobicContact CG2-CE1 3.53Å; I160-F208 HydrophobicContact CG2-CZ 3.75Å; L162-F208 HydrophobicContact CD1-CD1 4.07Å; L162-F208 HydrophobicContact CD2-CD1 3.99Å; L162-F208 HydrophobicContact CD2-CE1 4.11Å; L162-F208 HydrophobicContact CG-CD1 4.34Å; L167-F208 HydrophobicContact CD1-CD1 3.94Å; L167-F208 HydrophobicContact CD1-CE1 3.42Å; L167-F208 VanDerWaalsContact CD1-CE1 3.42Å; L167-F208 HydrophobicContact CD1-CE2 4.29Å; L167-F208 HydrophobicContact CD1-CZ 3.61Å; L167-F208 HydrophobicContact CG-CE1 4.36Å; I199-F208 HydrophobicContact CD1-CE1 4.49Å; I199-F208 HydrophobicContact CG1-CD1 4.21Å; I199-F208 HydrophobicContact CG2-CD1 4.14Å; I199-F208 HydrophobicContact CG2-CE1 4.04Å; V206-F208 HydrophobicContact CB-CE2 3.94Å; V206-F208 HydrophobicContact CB-CZ 3.96Å; V206-F208 HydrophobicContact CG1-CD2 4.41Å; V206-F208 HydrophobicContact CG1-CE1 3.87Å; V206-F208 HydrophobicContact CG1-CE2 3.68Å; V206-F208 HydrophobicContact CG1-CZ 3.38Å; V206-F208 WeakPolarHBondContact O-CD2 3.47Å; V206-F208 WeakPolarHBondContact O-CE2 3.39Å; F208-F219 VanDerWaalsContact O-CA 3.28Å; F208-F219 WeakPolarHBondContact O-CA 3.3Å; F208-F219 VanDerWaalsContact O-CD2 3.31Å; F208-F219 WeakPolarHBondContact O-CD2 3.33Å; F208-F220 HydrophobicContact CB-CD1 4.01Å; F208-F220 HydrophobicContact CB-CD2 4.08Å; F208-F220 HydrophobicContact CB-CE1 3.59Å; F208-F220 HydrophobicContact CB-CE2 3.68Å; F208-F220 HydrophobicContact CB-CG 4.23Å; F208-F220 HydrophobicContact CB-CZ 3.42Å; F208-F220 VanDerWaalsContact CB-CZ 3.42Å; F208-F220 HydrophobicContact CD1-CE2 4.27Å; F208-F220 HydrophobicContact CD1-CZ 4.18Å; F208-F220 AromaticContact CD2-CD2 3.6Å; F208-F220 HydrophobicContact CD2-CD2 3.6Å; F208-F220 AromaticContact CD2-CE2 3.25Å; F208-F220 HydrophobicContact CD2-CE2 3.25Å; F208-F220 HydrophobicContact CD2-CG 4.46Å; F208-F220 AromaticContact CD2-CZ 3.88Å; F208-F220 HydrophobicContact CD2-CZ 3.88Å; F208-F220 HydrophobicContact CE2-CD2 4.39Å; F208-F220 AromaticContact CE2-CE2 3.91Å; F208-F220 HydrophobicContact CE2-CE2 3.91Å; F208-F220 HydrophobicContact CG-CD2 4.09Å; F208-F220 HydrophobicContact CG-CE1 4.25Å; F208-F220 AromaticContact CG-CE2 3.46Å; F208-F220 HydrophobicContact CG-CE2 3.46Å; F208-F220 VanDerWaalsContact CG-CE2 3.46Å; F208-F220 AromaticContact CG-CZ 3.56Å; F208-F220 HydrophobicContact CG-CZ 3.56Å; F208-F220 PolarHBondContact N-O 3.35Å; F208-F220 PolarHBondContact O-N 3.46Å; F208-I222 HydrophobicContact CD2-CD1 4.37Å; F208-I222 HydrophobicContact CD2-CG1 4.2Å; F208-I222 HydrophobicContact CE2-CB 3.9Å; F208-I222 HydrophobicContact CE2-CD1 3.62Å; F208-I222 HydrophobicContact CE2-CG1 3.59Å; F208-I222 HydrophobicContact CZ-CD1 4.02Å; F208-I222 HydrophobicContact CZ-CG1 4.44Å
209W79.1Confident71Confident33 Ų3341.8 Ų41.813%0.12523%0.229CC..EExtended strand (participates in β ladder)trans-107.8125.2166-63.987.7000107.7A197 E198 V217 F219 V701 R702A197-W209 CarbonylContact C-O 3.44Å; A197-W209 WeakPolarHBondContact CA-O 3.26Å; A197-W209 VanDerWaalsContact CB-O 3.27Å; A197-W209 WeakPolarHBondContact CB-O 3.47Å; E198-W209 HydrophobicContact CB-CB 4.25Å; E198-W209 PolarHBondContact N-O 2.97Å; E198-W209 PolarHBondContact O-N 3.23Å; W209-V217 HydrophobicContact CE3-CG1 4.08Å; W209-F219 HydrophobicContact CD2-CB 4.44Å; W209-F219 AromaticContact CD2-CD2 3.45Å; W209-F219 HydrophobicContact CD2-CD2 3.45Å; W209-F219 VanDerWaalsContact CD2-CD2 3.45Å; W209-F219 AromaticContact CD2-CE2 3.97Å; W209-F219 HydrophobicContact CD2-CE2 3.97Å; W209-F219 HydrophobicContact CD2-CG 4.29Å; W209-F219 AromaticContact CE2-CD2 3.16Å; W209-F219 AromaticContact CE2-CE2 3.18Å; W209-F219 HydrophobicContact CE3-CB 3.97Å; W209-F219 AromaticContact CE3-CD2 3.82Å; W209-F219 HydrophobicContact CE3-CD2 3.82Å; W209-F219 HydrophobicContact CE3-CG 4.21Å; W209-F219 AromaticContact CG-CD2 4Å; W209-F219 HydrophobicContact CG-CD2 4Å; W209-F219 HydrophobicContact CG-CE2 4.45Å; W209-F219 HydrophobicContact CH2-CB 4.15Å; W209-F219 HydrophobicContact CH2-CD1 4.37Å; W209-F219 AromaticContact CH2-CD2 3.67Å; W209-F219 HydrophobicContact CH2-CD2 3.67Å; W209-F219 AromaticContact CH2-CE2 3.96Å; W209-F219 HydrophobicContact CH2-CE2 3.96Å; W209-F219 AromaticContact CH2-CG 3.82Å; W209-F219 HydrophobicContact CH2-CG 3.82Å; W209-F219 HydrophobicContact CH2-CZ 4.32Å; W209-F219 HydrophobicContact CZ2-CD1 4.48Å; W209-F219 AromaticContact CZ2-CD2 3.28Å; W209-F219 HydrophobicContact CZ2-CD2 3.28Å; W209-F219 HydrophobicContact CZ2-CE1 4.37Å; W209-F219 AromaticContact CZ2-CE2 3.18Å; W209-F219 HydrophobicContact CZ2-CE2 3.18Å; W209-F219 AromaticContact CZ2-CG 3.91Å; W209-F219 HydrophobicContact CZ2-CG 3.91Å; W209-F219 AromaticContact CZ2-CZ 3.68Å; W209-F219 HydrophobicContact CZ2-CZ 3.68Å; W209-F219 HydrophobicContact CZ3-CB 3.81Å; W209-F219 AromaticContact CZ3-CD2 3.92Å; W209-F219 HydrophobicContact CZ3-CD2 3.92Å; W209-F219 AromaticContact CZ3-CG 3.98Å; W209-F219 HydrophobicContact CZ3-CG 3.98Å; W209-F219 AromaticContact NE1-CD2 3.62Å; W209-F219 AromaticContact NE1-CE2 3.33Å; W209-F219 VanDerWaalsContact NE1-CE2 3.33Å; W209-V701 WeakPolarHBondContact CH2-O 3.14Å; W209-V701 WeakPolarHBondContact CZ2-O 3.49Å; W209-R702 HydrophobicContact CD2-CB 4.09Å; W209-R702 VanDerWaalsContact CE2-O 3.23Å; W209-R702 HydrophobicContact CE3-CB 3.78Å; W209-R702 HydrophobicContact CE3-CG 3.83Å; W209-R702 VanDerWaalsContact CH2-CA 3.47Å; W209-R702 HydrophobicContact CH2-CB 4.09Å; W209-R702 HydrophobicContact CH2-CG 3.96Å; W209-R702 VanDerWaalsContact CZ2-CA 3.42Å; W209-R702 HydrophobicContact CZ2-CB 4.36Å; W209-R702 HydrophobicContact CZ3-CB 3.79Å; W209-R702 HydrophobicContact CZ3-CG 3.46Å; W209-R702 VanDerWaalsContact CZ3-CG 3.46Å; W209-R702 PolarHBondContact NE1-O 3.05Å; W209-R702 VanDerWaalsContact NE1-O 3.16Å
210I82.5Confident70.5Confident2 Ų241.5 Ų41.51%0.0123%0.227CC..EExtended strand (participates in β ladder)trans-129.1139.7-179.355.4166.9000109.7L162 W183 L188 W191 I194 A197 V217 G218 F220L162-I210 HydrophobicContact CD1-CG2 4.31Å; W183-I210 HydrophobicContact CE3-CD1 4.38Å; W183-I210 HydrophobicContact CH2-CG2 4Å; W183-I210 HydrophobicContact CZ3-CD1 4.39Å; W183-I210 HydrophobicContact CZ3-CG2 4.08Å; L188-I210 HydrophobicContact CD1-CD1 3.25Å; L188-I210 HydrophobicContact CD2-CD1 4.31Å; L188-I210 HydrophobicContact CG-CD1 4.39Å; W191-I210 HydrophobicContact CE3-CD1 3.86Å; W191-I210 HydrophobicContact CH2-CD1 4.38Å; W191-I210 HydrophobicContact CH2-CG1 4.35Å; W191-I210 HydrophobicContact CZ3-CB 4.16Å; W191-I210 HydrophobicContact CZ3-CD1 3.53Å; W191-I210 HydrophobicContact CZ3-CG1 3.73Å; I194-I210 HydrophobicContact CD1-CG2 4.26Å; I194-I210 HydrophobicContact CG2-CB 4.05Å; I194-I210 HydrophobicContact CG2-CD1 4.38Å; I194-I210 HydrophobicContact CG2-CG2 4.44Å; A197-I210 HydrophobicContact CB-CG2 4Å; I210-V217 CarbonylContact O-C 3.51Å; I210-V217 VanDerWaalsContact O-CA 3.29Å; I210-V217 WeakPolarHBondContact O-CA 3.16Å; I210-G218 WeakPolarHBondContact CG1-O 3.41Å; I210-G218 PolarHBondContact N-O 2.97Å; I210-G218 PolarHBondContact O-N 2.69Å; I210-F220 HydrophobicContact CD1-CD1 4.5Å; I210-F220 HydrophobicContact CD1-CE1 3.92Å; I210-F220 HydrophobicContact CG1-CE1 4.27Å; I210-F220 HydrophobicContact CG2-CE1 4.34Å
211R77.6Confident70.3Confident106 Ų10642 Ų4240%0.423%0.23SC..EExtended strand (participates in β ladder)trans-112.1120.7175-175.3176.4175.5177.5-1.6109.2Y195 N196 D215 S216Y195-R211 PolarHBondContact N-O 3.08Å; N196-R211 HydrophobicContact CB-CB 4.36Å; N196-R211 PolarHBondContact O-N 2.9Å; R211-D215 IonicContact CZ-OD1 2.73Å; R211-D215 IonicContact CZ-OD2 3.03Å; R211-D215 IonicContact NE-OD1 2.67Å; R211-D215 PolarHBondContact NE-OD1 3.16Å; R211-D215 IonicContact NE-OD2 3.85Å; R211-D215 IonicContact NH2-OD1 2.98Å; R211-D215 PolarHBondContact NH2-OD1 3.31Å; R211-D215 IonicContact NH2-OD2 3.8Å; R211-D215 PolarHBondContact NH2-OD2 2.76Å; R211-S216 CarbonylContact C-O 3.6Å; R211-S216 WeakPolarHBondContact CA-O 3.4Å
212G70.9Confident70.2Confident0 Ų041.1 Ų41.10%022%0.221CC..  trans-102.1-161.9179.900000112.1W191 Y195 S216W191-G212 VanDerWaalsContact CH2-CA 3.44Å; Y195-G212 VanDerWaalsContact CD2-C 3.41Å; Y195-G212 VanDerWaalsContact CD2-O 3.26Å; Y195-G212 WeakPolarHBondContact CD2-O 3.26Å; G212-S216 PolarHBondContact N-O 3.36Å
213K66.2Low70.2Confident88 Ų8839.2 Ų39.238%0.38321%0.209SC..G310 helixtrans-61.9146.6178.4-166.9178.6177.5-176.70111.1Y195 D215 S216Y195-K213 HydrophobicContact CE2-CB 4.09Å; K213-D215 VanDerWaalsContact C-N 3.28Å; K213-D215 PolarHBondContact O-N 2.79Å; K213-S216 WeakPolarHBondContact O-CB 3.35Å; K213-S216 PolarHBondContact O-N 3.46Å; K213-S216 PolarHBondContact O-OG 3.04Å
214N61.5Low70.5Confident150 Ų15035.7 Ų35.780%0.80219%0.185SC*.G310 helixtrans58.233.2-179.5-55.6-12.4000114.1S216N214-S216 PolarHBondContact O-N 2.85Å; N214-S216 VanDerWaalsContact O-N 3.08Å
215D60.2Low70.5Confident102 Ų10237.8 Ų37.855%0.54519%0.193SC..G310 helixtrans58.521.3-178.6-73.6-3.5000115.3R211 K213 V217R211-D215 IonicContact CZ-OD1 2.73Å; R211-D215 IonicContact CZ-OD2 3.03Å; R211-D215 IonicContact NE-OD1 2.67Å; R211-D215 PolarHBondContact NE-OD1 3.16Å; R211-D215 IonicContact NE-OD2 3.85Å; R211-D215 IonicContact NH2-OD1 2.98Å; R211-D215 PolarHBondContact NH2-OD1 3.31Å; R211-D215 IonicContact NH2-OD2 3.8Å; R211-D215 PolarHBondContact NH2-OD2 2.76Å; K213-D215 VanDerWaalsContact C-N 3.28Å; K213-D215 PolarHBondContact O-N 2.79Å; D215-V217 PolarHBondContact O-N 2.79Å
216S65.2Low70.3Confident32 Ų3241.6 Ų41.622%0.22421%0.213CC..  trans-63.9134.216953.10000109.7W191 R211 G212 K213 N214W191-S216 WeakPolarHBondContact CH2-O 3.43Å; W191-S216 WeakPolarHBondContact CZ2-OG 3.48Å; R211-S216 CarbonylContact C-O 3.6Å; R211-S216 WeakPolarHBondContact CA-O 3.4Å; G212-S216 PolarHBondContact N-O 3.36Å; K213-S216 WeakPolarHBondContact O-CB 3.35Å; K213-S216 PolarHBondContact O-N 3.46Å; K213-S216 PolarHBondContact O-OG 3.04Å; N214-S216 PolarHBondContact O-N 2.85Å; N214-S216 VanDerWaalsContact O-N 3.08Å
217V66.5Low69.7Low69 Ų6942 Ų4242%0.41822%0.215SC..EExtended strand (participates in β ladder)trans-114.6127.7178.5-1790000108.4W209 I210 D215W209-V217 HydrophobicContact CE3-CG1 4.08Å; I210-V217 CarbonylContact O-C 3.51Å; I210-V217 VanDerWaalsContact O-CA 3.29Å; I210-V217 WeakPolarHBondContact O-CA 3.16Å; D215-V217 PolarHBondContact O-N 2.79Å
218G66.3Low68.6Low7 Ų744 Ų447%0.07223%0.229CC..EExtended strand (participates in β ladder)trans-106145.4170.300000110I210I210-G218 WeakPolarHBondContact CG1-O 3.41Å; I210-G218 PolarHBondContact N-O 2.97Å; I210-G218 PolarHBondContact O-N 2.69Å
219F67.1Low67Low9 Ų946.9 Ų46.94%0.03925%0.253CS..EExtended strand (participates in β ladder)trans-132.2131.5173.8174.8-114.4000109.6N207 F208 W209 T622 V626 V648N207-F219 HydrophobicContact CB-CE2 4Å; N207-F219 HydrophobicContact CB-CZ 4.48Å; F208-F219 VanDerWaalsContact O-CA 3.28Å; F208-F219 WeakPolarHBondContact O-CA 3.3Å; F208-F219 VanDerWaalsContact O-CD2 3.31Å; F208-F219 WeakPolarHBondContact O-CD2 3.33Å; W209-F219 HydrophobicContact CD2-CB 4.44Å; W209-F219 AromaticContact CD2-CD2 3.45Å; W209-F219 HydrophobicContact CD2-CD2 3.45Å; W209-F219 VanDerWaalsContact CD2-CD2 3.45Å; W209-F219 AromaticContact CD2-CE2 3.97Å; W209-F219 HydrophobicContact CD2-CE2 3.97Å; W209-F219 HydrophobicContact CD2-CG 4.29Å; W209-F219 AromaticContact CE2-CD2 3.16Å; W209-F219 AromaticContact CE2-CE2 3.18Å; W209-F219 HydrophobicContact CE3-CB 3.97Å; W209-F219 AromaticContact CE3-CD2 3.82Å; W209-F219 HydrophobicContact CE3-CD2 3.82Å; W209-F219 HydrophobicContact CE3-CG 4.21Å; W209-F219 AromaticContact CG-CD2 4Å; W209-F219 HydrophobicContact CG-CD2 4Å; W209-F219 HydrophobicContact CG-CE2 4.45Å; W209-F219 HydrophobicContact CH2-CB 4.15Å; W209-F219 HydrophobicContact CH2-CD1 4.37Å; W209-F219 AromaticContact CH2-CD2 3.67Å; W209-F219 HydrophobicContact CH2-CD2 3.67Å; W209-F219 AromaticContact CH2-CE2 3.96Å; W209-F219 HydrophobicContact CH2-CE2 3.96Å; W209-F219 AromaticContact CH2-CG 3.82Å; W209-F219 HydrophobicContact CH2-CG 3.82Å; W209-F219 HydrophobicContact CH2-CZ 4.32Å; W209-F219 HydrophobicContact CZ2-CD1 4.48Å; W209-F219 AromaticContact CZ2-CD2 3.28Å; W209-F219 HydrophobicContact CZ2-CD2 3.28Å; W209-F219 HydrophobicContact CZ2-CE1 4.37Å; W209-F219 AromaticContact CZ2-CE2 3.18Å; W209-F219 HydrophobicContact CZ2-CE2 3.18Å; W209-F219 AromaticContact CZ2-CG 3.91Å; W209-F219 HydrophobicContact CZ2-CG 3.91Å; W209-F219 AromaticContact CZ2-CZ 3.68Å; W209-F219 HydrophobicContact CZ2-CZ 3.68Å; W209-F219 HydrophobicContact CZ3-CB 3.81Å; W209-F219 AromaticContact CZ3-CD2 3.92Å; W209-F219 HydrophobicContact CZ3-CD2 3.92Å; W209-F219 AromaticContact CZ3-CG 3.98Å; W209-F219 HydrophobicContact CZ3-CG 3.98Å; W209-F219 AromaticContact NE1-CD2 3.62Å; W209-F219 AromaticContact NE1-CE2 3.33Å; W209-F219 VanDerWaalsContact NE1-CE2 3.33Å; F219-T622 WeakPolarHBondContact O-CG2 3.42Å; F219-V626 HydrophobicContact CD1-CG2 4.47Å; F219-V648 HydrophobicContact CE1-CB 4.04Å; F219-V648 HydrophobicContact CE1-CG1 3.47Å; F219-V648 VanDerWaalsContact CE1-CG1 3.47Å; F219-V648 HydrophobicContact CE1-CG2 4.31Å; F219-V648 HydrophobicContact CE2-CG1 4.12Å; F219-V648 HydrophobicContact CZ-CB 3.93Å; F219-V648 HydrophobicContact CZ-CG1 3.09Å
220F70.7Confident65.2Low13 Ų1349.3 Ų49.36%0.05727%0.271CS..EExtended strand (participates in β ladder)trans-151.5162.2172.961.2-84.7000110.4L167 W183 L186 L188 F208 I210 I222 L620L167-F220 HydrophobicContact CD1-CE2 4.23Å; L167-F220 HydrophobicContact CD1-CZ 4.29Å; W183-F220 HydrophobicContact CZ3-CZ 4.27Å; L186-F220 HydrophobicContact CD1-CE2 4.21Å; L186-F220 HydrophobicContact CD1-CZ 3.94Å; L188-F220 HydrophobicContact CD1-CE1 4.45Å; F208-F220 HydrophobicContact CB-CD1 4.01Å; F208-F220 HydrophobicContact CB-CD2 4.08Å; F208-F220 HydrophobicContact CB-CE1 3.59Å; F208-F220 HydrophobicContact CB-CE2 3.68Å; F208-F220 HydrophobicContact CB-CG 4.23Å; F208-F220 HydrophobicContact CB-CZ 3.42Å; F208-F220 VanDerWaalsContact CB-CZ 3.42Å; F208-F220 HydrophobicContact CD1-CE2 4.27Å; F208-F220 HydrophobicContact CD1-CZ 4.18Å; F208-F220 AromaticContact CD2-CD2 3.6Å; F208-F220 HydrophobicContact CD2-CD2 3.6Å; F208-F220 AromaticContact CD2-CE2 3.25Å; F208-F220 HydrophobicContact CD2-CE2 3.25Å; F208-F220 HydrophobicContact CD2-CG 4.46Å; F208-F220 AromaticContact CD2-CZ 3.88Å; F208-F220 HydrophobicContact CD2-CZ 3.88Å; F208-F220 HydrophobicContact CE2-CD2 4.39Å; F208-F220 AromaticContact CE2-CE2 3.91Å; F208-F220 HydrophobicContact CE2-CE2 3.91Å; F208-F220 HydrophobicContact CG-CD2 4.09Å; F208-F220 HydrophobicContact CG-CE1 4.25Å; F208-F220 AromaticContact CG-CE2 3.46Å; F208-F220 HydrophobicContact CG-CE2 3.46Å; F208-F220 VanDerWaalsContact CG-CE2 3.46Å; F208-F220 AromaticContact CG-CZ 3.56Å; F208-F220 HydrophobicContact CG-CZ 3.56Å; F208-F220 PolarHBondContact N-O 3.35Å; F208-F220 PolarHBondContact O-N 3.46Å; I210-F220 HydrophobicContact CD1-CD1 4.5Å; I210-F220 HydrophobicContact CD1-CE1 3.92Å; I210-F220 HydrophobicContact CG1-CE1 4.27Å; I210-F220 HydrophobicContact CG2-CE1 4.34Å; F220-I222 HydrophobicContact CD2-CD1 4.41Å; F220-I222 HydrophobicContact CD2-CG1 4.08Å; F220-I222 HydrophobicContact CE2-CD1 3.98Å; F220-I222 HydrophobicContact CE2-CG1 4.14Å; F220-L620 HydrophobicContact CB-CD2 4.13Å
221T70.8Confident62.8Low32 Ų3256.5 Ų56.520%0.19631%0.31CS..EExtended strand (participates in β ladder)trans-127.4132.6-177.5-61.70000108.8A205 V206 N207 V648A205-T221 HydrophobicContact CB-CG2 3.61Å; V206-T221 WeakPolarHBondContact O-CA 3.29Å; N207-T221 WeakPolarHBondContact OD1-CB 3.38Å; N207-T221 WeakPolarHBondContact OD1-CG2 3.48Å; N207-T221 PolarHBondContact OD1-OG1 3.01Å; T221-V648 HydrophobicContact CG2-CG1 4.36Å; T221-V648 WeakPolarHBondContact OG1-CG1 3.28Å
222I72.2Confident60.4Low32 Ų3254 Ų5416%0.16432%0.318CS..EExtended strand (participates in β ladder)trans-111114.2171-55.1178.5000106.6L167 V206 F208 F220 L224 N226 V227L167-I222 HydrophobicContact CD1-CD1 4.07Å; V206-I222 PolarHBondContact N-O 2.83Å; V206-I222 PolarHBondContact O-N 2.8Å; F208-I222 HydrophobicContact CD2-CD1 4.37Å; F208-I222 HydrophobicContact CD2-CG1 4.2Å; F208-I222 HydrophobicContact CE2-CB 3.9Å; F208-I222 HydrophobicContact CE2-CD1 3.62Å; F208-I222 HydrophobicContact CE2-CG1 3.59Å; F208-I222 HydrophobicContact CZ-CD1 4.02Å; F208-I222 HydrophobicContact CZ-CG1 4.44Å; F220-I222 HydrophobicContact CD2-CD1 4.41Å; F220-I222 HydrophobicContact CD2-CG1 4.08Å; F220-I222 HydrophobicContact CE2-CD1 3.98Å; F220-I222 HydrophobicContact CE2-CG1 4.14Å; I222-L224 PolarHBondContact O-N 3.49Å; I222-N226 HydrophobicContact CG2-CB 4.14Å; I222-V227 HydrophobicContact CB-CG2 4.17Å; I222-V227 HydrophobicContact CG2-CG2 3.54Å
223P69.2Low58.5Low20 Ų2063.5 Ų63.513%0.1336%0.361CS..EExtended strand (participates in β ladder)trans-53.7137.7169.7-26.535.5000110.5E225 N226 V227P223-E225 HydrophobicContact CB-CG 3.87Å; P223-E225 PolarHBondContact O-N 3.3Å; P223-N226 WeakPolarHBondContact O-CA 3.39Å; P223-N226 WeakPolarHBondContact O-CB 3.07Å; P223-N226 PolarHBondContact O-N 3.36Å; P223-V227 PolarHBondContact O-N 3.41Å
224L68.2Low56.6Low2 Ų267.6 Ų67.61%0.0138%0.382CS..Hα-helixtrans-61.1-32.2-174.4-13884.1000111.8V137 L142 N204 V206 I222 N226 V227 S228V137-L224 HydrophobicContact CG1-CD1 3.53Å; V137-L224 HydrophobicContact CG1-CD2 3.57Å; V137-L224 HydrophobicContact CG1-CG 3.8Å; V137-L224 HydrophobicContact CG2-CD1 4.42Å; L142-L224 HydrophobicContact CD1-CB 3.5Å; L142-L224 VanDerWaalsContact CD1-CB 3.5Å; L142-L224 HydrophobicContact CD1-CD2 3.75Å; L142-L224 HydrophobicContact CD1-CG 4.11Å; N204-L224 WeakPolarHBondContact O-CB 2.9Å; N204-L224 PolarHBondContact O-N 3.16Å; V206-L224 HydrophobicContact CG2-CD1 3.49Å; V206-L224 VanDerWaalsContact CG2-CD1 3.49Å; I222-L224 PolarHBondContact O-N 3.49Å; L224-N226 PolarHBondContact O-N 3.33Å; L224-V227 WeakPolarHBondContact O-CB 3.45Å; L224-V227 PolarHBondContact O-N 2.92Å; L224-V227 VanDerWaalsContact O-N 3.09Å; L224-S228 PolarHBondContact O-N 2.68Å; L224-S228 PolarHBondContact O-OG 3.41Å
225E61.9Low55Low87 Ų8767.6 Ų67.641%0.40738%0.382SS..Hα-helixtrans-57.1-38.117359.9-175.6166.800112.1P223 S228 A229 R645P223-E225 HydrophobicContact CB-CG 3.87Å; P223-E225 PolarHBondContact O-N 3.3Å; E225-S228 PolarHBondContact O-OG 2.76Å; E225-A229 WeakPolarHBondContact O-CB 3.1Å; E225-A229 PolarHBondContact O-N 2.78Å; E225-R645 IonicContact OE1-NH1 3.46Å; E225-R645 PolarHBondContact OE1-NH1 2.7Å; E225-R645 VanDerWaalsContact OE1-NH1 3.15Å; E225-R645 IonicContact OE2-NH1 3.01Å; E225-R645 PolarHBondContact OE2-NH1 3.37Å
226N66Low53.6Low88 Ų8867.9 Ų67.947%0.47138%0.383SS..Hα-helixtrans-79.5-24.7178.5-66.6-18.1000112.3I222 P223 L224 S228 A229I222-N226 HydrophobicContact CG2-CB 4.14Å; P223-N226 WeakPolarHBondContact O-CA 3.39Å; P223-N226 WeakPolarHBondContact O-CB 3.07Å; P223-N226 PolarHBondContact O-N 3.36Å; L224-N226 PolarHBondContact O-N 3.33Å; N226-S228 VanDerWaalsContact C-N 3.33Å; N226-A229 PolarHBondContact O-N 3.12Å
227V61.5Low51.9Low9 Ų971.8 Ų71.86%0.05541%0.41CS..Hα-helixtrans-66.8-39.1173.4-176.50000110.1L158 I160 V169 I222 P223 L224L158-V227 HydrophobicContact CD1-CG1 4.19Å; I160-V227 HydrophobicContact CD1-CG1 4.13Å; I160-V227 HydrophobicContact CD1-CG2 4.42Å; I160-V227 HydrophobicContact CG1-CG1 4.41Å; V169-V227 HydrophobicContact CG1-CG1 4.01Å; V169-V227 HydrophobicContact CG2-CG1 3.77Å; I222-V227 HydrophobicContact CB-CG2 4.17Å; I222-V227 HydrophobicContact CG2-CG2 3.54Å; P223-V227 PolarHBondContact O-N 3.41Å; L224-V227 WeakPolarHBondContact O-CB 3.45Å; L224-V227 PolarHBondContact O-N 2.92Å; L224-V227 VanDerWaalsContact O-N 3.09Å
228S56.3Low50.5Low41 Ų4173.2 Ų73.229%0.28742%0.415SS..Hα-helixtrans-78.9-20.5176.6520000114.6L224 E225 N226 T230L224-S228 PolarHBondContact O-N 2.68Å; L224-S228 PolarHBondContact O-OG 3.41Å; E225-S228 PolarHBondContact O-OG 2.76Å; N226-S228 VanDerWaalsContact C-N 3.33Å; S228-T230 VanDerWaalsContact C-N 3.34Å; S228-T230 PolarHBondContact O-N 2.9Å
229A46.6Very low49.5Very low63 Ų6377.3 Ų77.352%0.52144%0.443SS..  trans-76.280.5-176.200000111.4E225 N226 N231E225-A229 WeakPolarHBondContact O-CB 3.1Å; E225-A229 PolarHBondContact O-N 2.78Å; N226-A229 PolarHBondContact O-N 3.12Å; A229-N231 PolarHBondContact O-N 3.48Å
230T42Very low48.7Very low83 Ų8378 Ų7851%0.50945%0.449SS..  trans-764177.351.70000114.3M178 S228 G232M178-T230 HydrophobicContact CE-CG2 3.87Å; S228-T230 VanDerWaalsContact C-N 3.34Å; S228-T230 PolarHBondContact O-N 2.9Å; T230-G232 PolarHBondContact O-N 3.2Å
231N32.9Very low47.8Very low154 Ų15480.5 Ų80.582%0.82446%0.463SS*.SBendtrans-97.296.8-180-70.3-14.3000111.2A229A229-N231 PolarHBondContact O-N 3.48Å
232G26.9Very low47.4Very low54 Ų5485.9 Ų85.956%0.55748%0.48SS*.  trans47.2105.814400000119.2T230 E234T230-G232 PolarHBondContact O-N 3.2Å; G232-E234 VanDerWaalsContact C-N 3.27Å; G232-E234 PolarHBondContact O-N 2.91Å
233H29.6Very low47.8Very low199 Ų19985.6 Ų85.692%0.92148%0.479SS*.SBendtrans38.7-5.6138.6-80.3-77.1000124.3
234E27.9Very low48.5Very low173 Ų17385.1 Ų85.181%0.80848%0.476SS*.  trans-102.4-9.4-166.1-67.8-162.2158.300116.7G232G232-E234 VanDerWaalsContact C-N 3.27Å; G232-E234 PolarHBondContact O-N 2.91Å
235N27Very low49.5Very low150 Ų15085.1 Ų85.180%0.80248%0.476SS*.SBendtrans-998.7-175.7-81.8-16.5000116.5S237N235-S237 VanDerWaalsContact C-N 3.3Å; N235-S237 PolarHBondContact O-N 3.1Å
236L30Very low50.7Low108 Ų10883.3 Ų83.357%0.56547%0.469SS*.THydrogen-bonded Turntrans-85.314.5-177.4-104.797.9000115.5N238 L241L236-N238 PolarHBondContact O-N 2.92Å; L236-L241 HydrophobicContact CB-CD1 4.31Å; L236-L241 HydrophobicContact CD2-CD1 3.62Å; L236-L241 HydrophobicContact CG-CD1 3.76Å
237S31.1Very low51.7Low114 Ų11480.6 Ų80.680%0.79746%0.459SS*.THydrogen-bonded Turntrans-79.810.6175.2610000114.2N235 S239N235-S237 VanDerWaalsContact C-N 3.3Å; N235-S237 PolarHBondContact O-N 3.1Å; S237-S239 PolarHBondContact O-N 3.39Å
238N37.2Very low52.5Low99 Ų9984.7 Ų84.753%0.52948%0.476SS..  trans-67115.4175.8-98.1-18.8000111L236 S240 L241L236-N238 PolarHBondContact O-N 2.92Å; N238-S240 PolarHBondContact O-N 2.79Å; N238-L241 PolarHBondContact O-N 3.33Å
239S44.7Very low53.5Low93 Ų9387.1 Ų87.165%0.6548%0.479SS*.G310 helixtrans-50.2-25.5168.353.30000112.6S237 L241 Y242S237-S239 PolarHBondContact O-N 3.39Å; S239-L241 PolarHBondContact O-N 2.75Å; S239-Y242 PolarHBondContact O-N 2.68Å
240S49.9Very low55.4Low24 Ų2491.1 Ų91.117%0.16849%0.492CS..G310 helixtrans-53.1-36.1175.2-39.90000113.2N238 Y242 L243 R642N238-S240 PolarHBondContact O-N 2.79Å; S240-Y242 PolarHBondContact O-N 3.19Å; S240-Y242 VanDerWaalsContact O-N 3.09Å; S240-L243 PolarHBondContact O-N 2.9Å; S240-R642 WeakPolarHBondContact O-CA 3.27Å; S240-R642 WeakPolarHBondContact O-CB 3.47Å; S240-R642 VanDerWaalsContact O-CG 3.25Å; S240-R642 WeakPolarHBondContact O-CG 3.42Å
241L51.4Low57.6Low66 Ų6689.1 Ų89.135%0.34648%0.478SS..G310 helixtrans-64.9-16.2-179.1-69.8171000113.5L236 N238 S239L236-L241 HydrophobicContact CB-CD1 4.31Å; L236-L241 HydrophobicContact CD2-CD1 3.62Å; L236-L241 HydrophobicContact CG-CD1 3.76Å; N238-L241 PolarHBondContact O-N 3.33Å; S239-L241 PolarHBondContact O-N 2.75Å
242Y62.5Low60.3Low144 Ų14484.1 Ų84.157%0.56545%0.451SS*.G310 helixtrans-103.3-3.3-177.5-64.9-84.3000113.9S239 S240 S244S239-Y242 PolarHBondContact O-N 2.68Å; S240-Y242 PolarHBondContact O-N 3.19Å; S240-Y242 VanDerWaalsContact O-N 3.09Å; Y242-S244 PolarHBondContact O-N 2.92Å
243L81Confident63.2Low26 Ų2688.4 Ų88.414%0.13647%0.466CS..  trans-66.5132.3-179.7-77.1161.6000111.7S240 L564 I585 T625 L641 R642S240-L243 PolarHBondContact O-N 2.9Å; L243-L564 HydrophobicContact CD2-CD1 4.15Å; L243-I585 HydrophobicContact CD1-CD1 4.49Å; L243-I585 HydrophobicContact CD2-CD1 3.39Å; L243-T625 WeakPolarHBondContact O-CG2 3.02Å; L243-L641 HydrophobicContact CB-CB 4.02Å; L243-L641 WeakPolarHBondContact CD1-O 3.18Å; L243-R642 HydrophobicContact CB-CG 4.5Å
244S85Confident66Low11 Ų1185.1 Ų85.18%0.07746%0.456CS..  trans-154.4152.3175-1740000109.5Y242 I246 L564 Y624Y242-S244 PolarHBondContact O-N 2.92Å; S244-I246 PolarHBondContact O-N 3.04Å; S244-I246 WeakPolarHBondContact OG-CG2 3.28Å; S244-I246 PolarHBondContact OG-N 2.91Å; S244-L564 WeakPolarHBondContact O-CD1 3.41Å; S244-Y624 PolarHBondContact OG-O 2.54Å
245F88.9Confident69.1Low1 Ų177.2 Ų77.20%0.00442%0.419CS..SBendtrans-66-27.3170.4-67.4-59.8000111.7V557 F560 S562 L564 V566 L601 Y624 Y627 L641F245-V557 HydrophobicContact CB-CG2 3.86Å; F245-V557 HydrophobicContact CD1-CG2 4.36Å; F245-V557 HydrophobicContact CG-CG2 4.1Å; F245-F560 HydrophobicContact CB-CE2 4.38Å; F245-S562 WeakPolarHBondContact O-CA 3.24Å; F245-S562 WeakPolarHBondContact O-CB 3.32Å; F245-S562 PolarHBondContact O-OG 3.4Å; F245-L564 HydrophobicContact CD1-CB 4.39Å; F245-V566 HydrophobicContact CE1-CG2 3.58Å; F245-V566 HydrophobicContact CZ-CG2 3.82Å; F245-L601 HydrophobicContact CD1-CD1 4.47Å; F245-L601 HydrophobicContact CE1-CD1 4.26Å; F245-L601 HydrophobicContact CE1-CD2 4.03Å; F245-L601 HydrophobicContact CE2-CD2 4.17Å; F245-L601 HydrophobicContact CZ-CD2 3.63Å; F245-Y624 WeakPolarHBondContact CB-O 3.42Å; F245-Y624 WeakPolarHBondContact CD2-O 3.39Å; F245-Y624 PolarHBondContact N-O 2.63Å; F245-Y627 HydrophobicContact CE2-CD1 4.26Å; F245-Y627 AromaticContact CZ-CD1 3.9Å; F245-Y627 HydrophobicContact CZ-CD1 3.9Å; F245-Y627 HydrophobicContact CZ-CG 4.2Å; F245-L641 HydrophobicContact CD1-CD1 3.85Å; F245-L641 HydrophobicContact CD2-CD1 3.94Å; F245-L641 HydrophobicContact CE1-CD1 3.7Å; F245-L641 HydrophobicContact CE1-CD2 4.05Å; F245-L641 HydrophobicContact CE1-CG 4.22Å; F245-L641 HydrophobicContact CE2-CD1 3.78Å; F245-L641 HydrophobicContact CE2-CG 4.1Å; F245-L641 HydrophobicContact CG-CD1 3.94Å; F245-L641 HydrophobicContact CZ-CD1 3.64Å; F245-L641 HydrophobicContact CZ-CD2 3.87Å; F245-L641 HydrophobicContact CZ-CG 3.81Å
246I87.1Confident72.2Confident50 Ų5071.8 Ų71.826%0.25639%0.392SS..SBendtrans-76.8130.3172.4-159167.7000109.7S244 K248 F560S244-I246 PolarHBondContact O-N 3.04Å; S244-I246 WeakPolarHBondContact OG-CG2 3.28Å; S244-I246 PolarHBondContact OG-N 2.91Å; I246-K248 HydrophobicContact CG2-CG 4.26Å; I246-K248 PolarHBondContact O-N 2.94Å; I246-F560 HydrophobicContact CB-CD2 4.16Å; I246-F560 HydrophobicContact CB-CE2 3.9Å; I246-F560 HydrophobicContact CG1-CD2 3.9Å; I246-F560 HydrophobicContact CG1-CE2 4.15Å
247A86.1Confident75.1Confident31 Ų3166.7 Ų66.726%0.25637%0.365SS..  trans-62.1119175.800000110.2Y561 Y563A247-Y561 VanDerWaalsContact CB-O 3.27Å; A247-Y561 WeakPolarHBondContact CB-O 3.5Å; A247-Y561 PolarHBondContact N-O 2.88Å; A247-Y563 HydrophobicContact CB-CD1 4.5Å; A247-Y563 HydrophobicContact CB-CD2 4.11Å; A247-Y563 HydrophobicContact CB-CE1 4.06Å; A247-Y563 HydrophobicContact CB-CE2 3.62Å
248K78.1Confident77.8Confident95 Ų9564.9 Ų64.941%0.41335%0.346SS..  trans-102.7-8.4179.8-67.9-168.1174.2-174.10114.2I246I246-K248 HydrophobicContact CG2-CG 4.26Å; I246-K248 PolarHBondContact O-N 2.94Å
249Y78.9Confident80.1Confident91 Ų9163.3 Ų63.336%0.35734%0.34SS..SBendtrans-133.6157.8-177.248.3-84.1000110.8Y563 D578 N580 Y581Y249-Y563 HydrophobicContact CD2-CD2 4.25Å; Y249-Y563 AromaticContact CD2-CE2 3.85Å; Y249-Y563 HydrophobicContact CD2-CE2 3.85Å; Y249-Y563 HydrophobicContact CE1-CD2 4.46Å; Y249-Y563 AromaticContact CE2-CD2 3.66Å; Y249-Y563 HydrophobicContact CE2-CD2 3.66Å; Y249-Y563 AromaticContact CE2-CE2 3.74Å; Y249-Y563 HydrophobicContact CE2-CE2 3.74Å; Y249-Y563 HydrophobicContact CG-CE2 4.38Å; Y249-Y563 AromaticContact CZ-CD2 3.77Å; Y249-Y563 VanDerWaalsContact O-CE2 3.24Å; Y249-Y563 WeakPolarHBondContact O-CE2 3.46Å; Y249-Y563 PolarHBondContact O-OH 3.19Å; Y249-D578 PolarHBondContact OH-OD2 3.48Å; Y249-N580 VanDerWaalsContact CE2-ND2 3.32Å; Y249-N580 WeakPolarHBondContact CE2-ND2 3.2Å; Y249-Y581 HydrophobicContact CE2-CE2 4.07Å
250D84.5Confident81.5Confident147 Ų14760.4 Ų60.479%0.78632%0.32SS*.PPolyproline II helixtrans-67.5158.4179.3-67.9-28.2000112N580D250-N580 PolarHBondContact O-ND2 3.22Å
251L88.8Confident82.2Confident42 Ų4262 Ų6222%0.2233%0.327CS..PPolyproline II helixtrans-69.4133.8178.7-161.471.5000110.5S255 L257 N258 Y563 N580L251-S255 WeakPolarHBondContact CD1-OG 3.3Å; L251-L257 HydrophobicContact CD1-CB 3.85Å; L251-L257 HydrophobicContact CD1-CD1 3.97Å; L251-L257 HydrophobicContact CD1-CG 4.42Å; L251-L257 HydrophobicContact CD2-CB 4.03Å; L251-N258 HydrophobicContact CD2-CB 4.37Å; L251-N258 WeakPolarHBondContact CD2-OD1 3.21Å; L251-Y563 HydrophobicContact CD1-CD1 4.27Å; L251-Y563 HydrophobicContact CD1-CE1 3.69Å; L251-N580 HydrophobicContact CD1-CB 4.39Å; L251-N580 WeakPolarHBondContact CD1-OD1 3.03Å
252L89.5Confident82.2Confident49 Ų4966.3 Ų66.326%0.25734%0.343SS..PPolyproline II helixtrans-67148177.4-60.7173.2000110N254 S255 N258 N580 Y581L252-N254 WeakPolarHBondContact CB-OD1 2.83Å; L252-N254 PolarHBondContact O-N 3.25Å; L252-S255 WeakPolarHBondContact O-CB 3.37Å; L252-S255 PolarHBondContact O-N 3.38Å; L252-N258 PolarHBondContact O-ND2 2.66Å; L252-N580 PolarHBondContact N-OD1 3.39Å; L252-Y581 HydrophobicContact CD1-CD1 3.47Å; L252-Y581 VanDerWaalsContact CD1-CD1 3.47Å; L252-Y581 HydrophobicContact CD1-CD2 4.36Å; L252-Y581 HydrophobicContact CD1-CE1 3.48Å; L252-Y581 VanDerWaalsContact CD1-CE1 3.48Å; L252-Y581 HydrophobicContact CD1-CE2 4.37Å; L252-Y581 HydrophobicContact CD1-CG 3.94Å
253T88.5Confident81.4Confident143 Ų14366.8 Ų66.888%0.87735%0.35SS*.THydrogen-bonded Turntrans-61.4-30.4-178.852.70000113.3N258T253-N258 PolarHBondContact O-ND2 3.2Å; T253-N258 VanDerWaalsContact O-ND2 3.11Å
254N88.8Confident79.7Confident130 Ų13069.8 Ų69.870%0.69536%0.363SS*.THydrogen-bonded Turntrans-95.86178.265.6-18.9000113.8L252L252-N254 WeakPolarHBondContact CB-OD1 2.83Å; L252-N254 PolarHBondContact O-N 3.25Å
255S92.2Very high77.3Confident7 Ų774.7 Ų74.75%0.04939%0.388CS..  trans-62.4139.8-178.3-175.90000112.5L251 L252 L257 N258 N580L251-S255 WeakPolarHBondContact CD1-OG 3.3Å; L252-S255 WeakPolarHBondContact O-CB 3.37Å; L252-S255 PolarHBondContact O-N 3.38Å; S255-L257 PolarHBondContact O-N 2.92Å; S255-L257 PolarHBondContact OG-N 3.12Å; S255-N258 WeakPolarHBondContact O-CB 3.06Å; S255-N258 PolarHBondContact O-N 2.97Å; S255-N258 VanDerWaalsContact O-N 3.14Å; S255-N258 PolarHBondContact O-ND2 2.77Å; S255-N580 WeakPolarHBondContact CB-OD1 3.41Å; S255-N580 WeakPolarHBondContact OG-CA 3.27Å; S255-N580 PolarHBondContact OG-O 3.17Å; S255-N580 PolarHBondContact OG-OD1 2.98Å
256V91.4Very high74.5Confident37 Ų3781.5 Ų81.522%0.22442%0.418CS..G310 helixtrans-60.8-29.3174.8-177.70000111.1N258 T259 L516 V540 F543V256-N258 PolarHBondContact O-N 3.45Å; V256-T259 PolarHBondContact O-N 2.97Å; V256-T259 PolarHBondContact O-OG1 3.06Å; V256-L516 HydrophobicContact CG1-CD2 3.89Å; V256-V540 HydrophobicContact CG1-CB 4.25Å; V256-V540 HydrophobicContact CG1-CG1 3.45Å; V256-V540 VanDerWaalsContact CG1-CG1 3.45Å; V256-F543 HydrophobicContact CB-CZ 4.34Å; V256-F543 HydrophobicContact CG1-CZ 4.25Å; V256-F543 HydrophobicContact CG2-CE1 4.47Å; V256-F543 HydrophobicContact CG2-CZ 4.03Å
257L91.7Very high71.7Confident0 Ų086.6 Ų86.60%044%0.44CS..G310 helixtrans-72-12.9-179.2-53.5175.9000113.4L251 S255 T259 C260 Y500 Y501 F505 L516 Y563 L579L251-L257 HydrophobicContact CD1-CB 3.85Å; L251-L257 HydrophobicContact CD1-CD1 3.97Å; L251-L257 HydrophobicContact CD1-CG 4.42Å; L251-L257 HydrophobicContact CD2-CB 4.03Å; S255-L257 PolarHBondContact O-N 2.92Å; S255-L257 PolarHBondContact OG-N 3.12Å; L257-T259 PolarHBondContact O-N 3.18Å; L257-C260 PolarHBondContact O-N 3.13Å; L257-C260 PolarHBondContact O-SG 3.13Å; L257-Y500 HydrophobicContact CD2-CD1 4.43Å; L257-Y500 HydrophobicContact CD2-CE1 3.9Å; L257-Y501 HydrophobicContact CD1-CD2 4.04Å; L257-Y501 HydrophobicContact CD1-CE2 3.94Å; L257-F505 HydrophobicContact CB-CE2 4.39Å; L257-F505 HydrophobicContact CD2-CD2 4.33Å; L257-F505 HydrophobicContact CD2-CE2 4.06Å; L257-F505 HydrophobicContact CD2-CZ 4.46Å; L257-F505 WeakPolarHBondContact O-CZ 3.49Å; L257-L516 HydrophobicContact CD2-CD2 3.95Å; L257-Y563 HydrophobicContact CD1-CD1 3.71Å; L257-Y563 HydrophobicContact CD1-CE1 4.32Å; L257-L579 HydrophobicContact CD1-CB 4.32Å; L257-L579 HydrophobicContact CD2-CB 4.36Å; L257-L579 HydrophobicContact CG-CB 4.47Å
258N88.7Confident69Low76 Ų7692.6 Ų92.641%0.40647%0.468SS..G310 helixtrans-65.2-18.2174.2-81.2-51.8000113.1L251 L252 T253 S255 V256 C260L251-N258 HydrophobicContact CD2-CB 4.37Å; L251-N258 WeakPolarHBondContact CD2-OD1 3.21Å; L252-N258 PolarHBondContact O-ND2 2.66Å; T253-N258 PolarHBondContact O-ND2 3.2Å; T253-N258 VanDerWaalsContact O-ND2 3.11Å; S255-N258 WeakPolarHBondContact O-CB 3.06Å; S255-N258 PolarHBondContact O-N 2.97Å; S255-N258 VanDerWaalsContact O-N 3.14Å; S255-N258 PolarHBondContact O-ND2 2.77Å; V256-N258 PolarHBondContact O-N 3.45Å; N258-C260 PolarHBondContact O-N 2.85Å
259T84Confident66.5Low66 Ų6694.3 Ų94.341%0.40548%0.482SS..G310 helixtrans-77.16.917962.60000113.7V256 L257 N261 F505 V540V256-T259 PolarHBondContact O-N 2.97Å; V256-T259 PolarHBondContact O-OG1 3.06Å; L257-T259 PolarHBondContact O-N 3.18Å; T259-N261 PolarHBondContact O-N 3.45Å; T259-F505 WeakPolarHBondContact OG1-CE1 3.03Å; T259-V540 HydrophobicContact CG2-CG1 3.85Å; T259-V540 WeakPolarHBondContact OG1-CG1 3.48Å
260C75.5Confident64.2Low32 Ų3297.3 Ų97.322%0.21650%0.504CS..  trans-57.2135.3176.656.70000111.3L257 N258 K262 F505L257-C260 PolarHBondContact O-N 3.13Å; L257-C260 PolarHBondContact O-SG 3.13Å; N258-C260 PolarHBondContact O-N 2.85Å; C260-K262 PolarHBondContact O-N 3.47Å; C260-F505 HydrophobicContact CB-CE2 3.73Å; C260-F505 HydrophobicContact CB-CZ 3.78Å
261N64.1Low61.6Low59 Ų5995.2 Ų95.232%0.31650%0.501SS..  trans-70.799.1177.1-83.4-34000109.6T259 Q263 Q264 Y519 T520T259-N261 PolarHBondContact O-N 3.45Å; N261-Q263 PolarHBondContact O-N 2.79Å; N261-Q264 PolarHBondContact O-N 3.38Å; N261-Y519 PolarHBondContact ND2-O 2.87Å; N261-T520 VanDerWaalsContact ND2-CG2 3.34Å; N261-T520 WeakPolarHBondContact ND2-CG2 3.38Å
262K50.7Low58.6Low156 Ų156100.6 Ų100.668%0.67853%0.53SS*.THydrogen-bonded Turntrans-52.7-23.1176-67.7-175178.4-178.90113.6C260 Q264 L265 F266C260-K262 PolarHBondContact O-N 3.47Å; K262-Q264 VanDerWaalsContact C-N 3.29Å; K262-Q264 PolarHBondContact O-N 2.94Å; K262-L265 PolarHBondContact O-N 3.49Å; K262-F266 WeakPolarHBondContact O-CD2 3.43Å
263Q46Very low55.5Low154 Ų154108.9 Ų108.972%0.7256%0.558SS**Hα-helixtrans-63.8-26.9-177.4-69.4-174.3-7.400114.3N261 L265N261-Q263 PolarHBondContact O-N 2.79Å; Q263-L265 VanDerWaalsContact C-N 3.32Å; Q263-L265 PolarHBondContact O-N 3.22Å
264Q44.7Very low52.5Low89 Ų89108.7 Ų108.742%0.41655%0.551SS.*Hα-helixtrans-70.6-27.1177-79.1-178.3-15.200112.9N261 K262N261-Q264 PolarHBondContact O-N 3.38Å; K262-Q264 VanDerWaalsContact C-N 3.29Å; K262-Q264 PolarHBondContact O-N 2.94Å
265L34.8Very low49.5Very low113 Ų113113 Ų11359%0.59256%0.564SS**Hα-helixtrans-81.7-25.8-178.8-88.6143.3000113.8K262 Q263K262-L265 PolarHBondContact O-N 3.49Å; Q263-L265 VanDerWaalsContact C-N 3.32Å; Q263-L265 PolarHBondContact O-N 3.22Å
266F29.6Very low46.3Very low144 Ų144116.7 Ų116.763%0.63259%0.59SS**Hα-helixtrans-105.8-0.3-170.7-71.5-72.8000116K262 N268 N269K262-F266 WeakPolarHBondContact O-CD2 3.43Å; F266-N268 PolarHBondContact O-N 3Å; F266-N269 PolarHBondContact O-N 2.96Å
267Q30.1Very low43.4Very low157 Ų157123.6 Ų123.673%0.73462%0.62SS**THydrogen-bonded Turntrans-66.72.1-177.2-96.6-173.4-3.200116.2
268N28.4Very low40.2Very low158 Ų158134.2 Ų134.285%0.84567%0.666SS**THydrogen-bonded Turntrans-98.60.5175.9-82.2-16.5000116.1F266F266-N268 PolarHBondContact O-N 3Å
269N26.4Very low37.3Very low131 Ų131135.2 Ų135.270%0.70168%0.679SS**SBendtrans-119.94-176.4-80.9-17000117.1F266 S271F266-N269 PolarHBondContact O-N 2.96Å; N269-S271 PolarHBondContact O-N 2.85Å
270D29.4Very low34.7Very low154 Ų154138.7 Ų138.782%0.82470%0.701SS**THydrogen-bonded Turntrans-85.844.9179.1-76.9-20.7000114.1
271S29.7Very low32.5Very low103 Ų103144.8 Ų144.872%0.7273%0.73SS**THydrogen-bonded Turntrans-115.43.916576.30000114.9N269N269-S271 PolarHBondContact O-N 2.85Å
272N26.3Very low30.9Very low154 Ų154149.1 Ų149.182%0.82475%0.753SS**SBendtrans-149.820.9-177.3-96.3-23.3000118.2
273R24.1Very low30Very low224 Ų224151.6 Ų151.685%0.84576%0.764SS**SBendtrans-115123.4171.1-78.9-174.7173.8179.5-1.6113
274N26.3Very low29.5Very low138 Ų138149.9 Ų149.974%0.73876%0.764SS**  trans90.264158.8-51.6-12.8000117.4S276N274-S276 VanDerWaalsContact C-N 3.27Å; N274-S276 PolarHBondContact O-N 3.2Å
275K25.9Very low29.1Very low221 Ų221149.7 Ų149.796%0.96177%0.773SS**  trans-76.878.3141.8-78.4-176.3177.5177.90109.2
276S25.4Very low29.3Very low84 Ų84152.1 Ų152.159%0.58779%0.785SS**  trans-174142.4161.5510000109.5N274N274-S276 VanDerWaalsContact C-N 3.27Å; N274-S276 PolarHBondContact O-N 3.2Å
277Q29.7Very low29.8Very low183 Ų183152.8 Ų152.886%0.85580%0.796SS**  trans83.463.7-176.1-49.9-1741.900114.2S279Q277-S279 VanDerWaalsContact C-N 3.27Å; Q277-S279 PolarHBondContact O-N 3.15Å
278F24.9Very low30.4Very low222 Ų222153.5 Ų153.597%0.97480%0.796SS**  trans-58.795.2146.2-85.5-99.1000108.2
279S27.5Very low31.1Very low98 Ų98151 Ų15169%0.68579%0.789SS**  trans-100.7131156.961.90000108.4Q277 L281Q277-S279 VanDerWaalsContact C-N 3.27Å; Q277-S279 PolarHBondContact O-N 3.15Å; S279-L281 PolarHBondContact O-N 3.45Å
280T29.3Very low32.3Very low139 Ų139150.9 Ų150.985%0.85379%0.793SS**  trans-62.386.3-172.448.40000111.8
281L28.7Very low33.5Very low160 Ų160149.3 Ų149.384%0.83879%0.788SS**  trans-101115.3161.5-122.486.5000108.9S279 K283S279-L281 PolarHBondContact O-N 3.45Å; L281-K283 PolarHBondContact O-N 3.43Å
282N30.6Very low34.7Very low149 Ų149151 Ų15180%0.79778%0.783SS**  trans-44.5107.5178.8-74.5-34.4000111.5T284N282-T284 PolarHBondContact O-N 3.19Å
283K31.8Very low36.3Very low209 Ų209147.6 Ų147.691%0.90978%0.784SS**  trans-65.879.8172-130.6-179.9-174.1179.50108.2L281 S285L281-K283 PolarHBondContact O-N 3.43Å; K283-S285 PolarHBondContact O-N 2.78Å
284T35.2Very low38.3Very low117 Ų117143.4 Ų143.472%0.71877%0.774SS**  trans-71.8110165.746.20000106.8N282 L286N282-T284 PolarHBondContact O-N 3.19Å; T284-L286 PolarHBondContact O-N 2.81Å
285S37.5Very low39.7Very low86 Ų86146.4 Ų146.460%0.60178%0.781SS**  trans-55.6114.7-174.464.10000111.4K283K283-S285 PolarHBondContact O-N 2.78Å
286L38.7Very low41.3Very low163 Ų163141.6 Ų141.685%0.85376%0.764SS**  trans-95.16.2175.3-109.7138.2000113.8T284T284-L286 PolarHBondContact O-N 2.81Å
287D40.6Very low42.5Very low159 Ų159146.9 Ų146.985%0.8578%0.777SS**  trans-111.655.2177.9-73.3-28.8000112.3
288K41.3Very low43.9Very low172 Ų172142.5 Ų142.575%0.74877%0.767SS**  trans-93119.1162.9-78.8-172.8179.7-179.40109.2
289P43.5Very low45.2Very low106 Ų106137 Ų13769%0.68876%0.756SS**  trans-59.7139.1171.424.7-31.9000109.6T291P289-T291 PolarHBondContact O-N 3.47Å
290V52.8Low46.1Very low128 Ų128135.6 Ų135.678%0.77676%0.757SS**  trans-65.5101.8176.5177.60000108.2
291T53.2Low47.2Very low120 Ų120140 Ų14074%0.73676%0.759SS**  trans-89.4122.8173.5450000109.2P289 G293P289-T291 PolarHBondContact O-N 3.47Å; T291-G293 PolarHBondContact O-N 2.79Å
292F55.4Low48.1Very low138 Ų138136.3 Ų136.361%0.60575%0.752SS**  trans-71.1120.3167.6-64.4-80.6000108.1H294 I296F292-H294 PolarHBondContact O-N 2.93Å; F292-I296 HydrophobicContact CB-CD1 4.31Å; F292-I296 HydrophobicContact CD2-CD1 3.86Å; F292-I296 HydrophobicContact CE2-CD1 4.36Å; F292-I296 HydrophobicContact CG-CD1 4.02Å
293G59.6Low49.1Very low83 Ų83139.2 Ų139.286%0.85676%0.757SS**SBendtrans-7012.4-178.600000115.1T291T291-G293 PolarHBondContact O-N 2.79Å
294H65.9Low50.1Low136 Ų136137.6 Ų137.663%0.6375%0.753SS**SBendtrans-143.6146179.841.1-88000110.7F292 I296F292-H294 PolarHBondContact O-N 2.93Å; H294-I296 PolarHBondContact O-N 3.2Å; H294-I296 VanDerWaalsContact O-N 3.12Å
295K56.2Low50.7Low201 Ų201140.4 Ų140.487%0.87476%0.758SS**  trans-64.7109.2178.5-125.2178.2-177.2178.20109.1K297K295-K297 PolarHBondContact O-N 2.73Å; K295-K297 VanDerWaalsContact O-N 3.13Å
296I59Low51.6Low120 Ų120142.1 Ų142.162%0.61577%0.767SS**  trans-72.2105.4170.3-57.2174.6000107F292 H294 S298F292-I296 HydrophobicContact CB-CD1 4.31Å; F292-I296 HydrophobicContact CD2-CD1 3.86Å; F292-I296 HydrophobicContact CE2-CD1 4.36Å; F292-I296 HydrophobicContact CG-CD1 4.02Å; H294-I296 PolarHBondContact O-N 3.2Å; H294-I296 VanDerWaalsContact O-N 3.12Å; I296-S298 PolarHBondContact O-N 2.86Å
297K52.4Low52.2Low195 Ų195143.1 Ų143.185%0.84877%0.769SS**  trans-73.5108.4171.7-66.5-178.4-178.9179.10107.2K295K295-K297 PolarHBondContact O-N 2.73Å; K295-K297 VanDerWaalsContact O-N 3.13Å
298S57.4Low52.8Low92 Ų92145.6 Ų145.664%0.64377%0.767SS**  trans-61.1143166.852.50000109.2I296 G300I296-S298 PolarHBondContact O-N 2.86Å; S298-G300 VanDerWaalsContact C-N 3.27Å; S298-G300 PolarHBondContact O-N 3.45Å
299S52.1Low53.2Low107 Ų107145.8 Ų145.875%0.74877%0.768SS**  trans-67.184176.653.80000109.9Y301S299-Y301 PolarHBondContact O-N 3.38Å; S299-Y301 VanDerWaalsContact O-N 3.08Å
300G46.8Very low53.5Low68 Ų68147.9 Ų147.970%0.70177%0.77SS**  trans-76.688.2-179.400000111.6S298S298-G300 VanDerWaalsContact C-N 3.27Å; S298-G300 PolarHBondContact O-N 3.45Å
301Y51.7Low53.2Low231 Ų231150.4 Ų150.491%0.90677%0.771SS**  trans-98.87165.2-76.4-71.6000113.6S299S299-Y301 PolarHBondContact O-N 3.38Å; S299-Y301 VanDerWaalsContact O-N 3.08Å
302A48.1Very low53Low83 Ų83152 Ų15269%0.68677%0.77SS**SBendtrans-141.3137.6177.800000111.9Q304A302-Q304 PolarHBondContact O-N 2.85Å; A302-Q304 VanDerWaalsContact O-N 3.16Å
303K51.9Low52.6Low209 Ų209150 Ų15091%0.90977%0.771SS**  trans-51.1117.5168.1-116.3176.1176.8177.20108E305K303-E305 PolarHBondContact O-N 2.84Å
304Q53.6Low51.8Low175 Ų175151 Ų15182%0.81877%0.765SS**  trans-68.2114175.9-77.2175.9-12.200108.8A302A302-Q304 PolarHBondContact O-N 2.85Å; A302-Q304 VanDerWaalsContact O-N 3.16Å
305E47.5Very low50.8Low176 Ų176151.2 Ų151.282%0.82277%0.769SS**  trans-60.4147.6167.4-73.1-172.3167.700110.2K303 M307K303-E305 PolarHBondContact O-N 2.84Å; E305-M307 PolarHBondContact O-N 2.86Å
306P56.2Low50.2Low122 Ų122151.3 Ų151.379%0.79277%0.765SS**  trans-53.7129.4-177.519.6-31.2000111.2R308P306-R308 PolarHBondContact O-N 3.31Å
307M51Low49.4Very low184 Ų184148.8 Ų148.891%0.90677%0.769SS**  trans-50.7106.7-177-79.2-175.169.400111.9E305 K309E305-M307 PolarHBondContact O-N 2.86Å; M307-K309 PolarHBondContact O-N 2.79Å
308R52.5Low48.7Very low212 Ų212150.3 Ų150.380%0.877%0.769SS**  trans-74.8109.3168.4-165176-174.5-175.21.9108.4P306 M310P306-R308 PolarHBondContact O-N 3.31Å; R308-M310 PolarHBondContact O-N 3.11Å
309K50.2Low47.9Very low175 Ų175151.8 Ų151.876%0.76178%0.777SS**  trans-61.799.1170.6-78.2-178.2177178.20109.1M307M307-K309 PolarHBondContact O-N 2.79Å
310M49.9Very low47.5Very low150 Ų150156.2 Ų156.274%0.73978%0.783SS**  trans-82.4-11.8-177.5-79.9-172.6141.300114.4R308R308-M310 PolarHBondContact O-N 3.11Å
311F46.3Very low47.1Very low182 Ų182161.1 Ų161.180%0.79879%0.787SS**  trans-143.9122.6-175.1-85.8-89.6000112.5
312H50Low46.4Very low152 Ų152161.3 Ų161.370%0.70479%0.786SS**  trans-107.2103154.3-70.784.4000106.5S314H312-S314 PolarHBondContact O-N 2.94Å
313P45.5Very low45.9Very low97 Ų97163.5 Ų163.563%0.6379%0.786SS**  trans-60.3125.6166.724.3-29.5000107.5I315P313-I315 HydrophobicContact CG-CG1 4.47Å; P313-I315 WeakPolarHBondContact O-CG1 3.33Å; P313-I315 PolarHBondContact O-N 2.91Å
314S43.2Very low45Very low104 Ų104159.4 Ų159.473%0.72778%0.779SS**  trans-70.397.3170.8-1780000108H312 Y316H312-S314 PolarHBondContact O-N 2.94Å; S314-Y316 PolarHBondContact O-N 3.29Å
315I45.4Very low44.4Very low141 Ų141157.9 Ų157.972%0.72378%0.775SS**  trans-75.6-14179.6-53166.1000110.5P313 G317P313-I315 HydrophobicContact CG-CG1 4.47Å; P313-I315 WeakPolarHBondContact O-CG1 3.33Å; P313-I315 PolarHBondContact O-N 2.91Å; I315-G317 PolarHBondContact O-N 2.91Å
316Y43.5Very low43.8Very low203 Ų203159.1 Ų159.180%0.79678%0.778SS**  trans-103.668.7174.4-53.3-72.2000110S314 R318S314-Y316 PolarHBondContact O-N 3.29Å; Y316-R318 PolarHBondContact O-N 2.83Å
317G42.3Very low42.9Very low67 Ų67158.5 Ų158.569%0.69177%0.767SS**  trans-57.8107.5160.200000108I315I315-G317 PolarHBondContact O-N 2.91Å
318R37.4Very low42.2Very low226 Ų226152.3 Ų152.385%0.85375%0.751SS**  trans-45.8134.6175.2-82.1-179.7176.3176.3-1.4108.9Y316 K320Y316-R318 PolarHBondContact O-N 2.83Å; R318-K320 PolarHBondContact O-N 3.14Å
319P40.5Very low41.4Very low124 Ų124148.7 Ų148.781%0.80575%0.747SS**  trans-56.5111.7-179.623.6-31.7000107.6Q321P319-Q321 PolarHBondContact O-N 3.03Å
320K44.3Very low40.7Very low200 Ų200148.3 Ų148.387%0.8775%0.748SS**  trans-58.1111.2174.6-74.7-178.8177.6177.70105.9R318 R322R318-K320 PolarHBondContact O-N 3.14Å; K320-R322 PolarHBondContact O-N 3.32Å
321Q39.1Very low40.1Very low170 Ų170143.8 Ų143.879%0.79474%0.74SS**  trans-45.7121.9164.4-81.1175.8-21.900106.1P319 N323P319-Q321 PolarHBondContact O-N 3.03Å; Q321-N323 PolarHBondContact O-N 2.69Å
322R36.9Very low39.7Very low236 Ų236142.3 Ų142.389%0.89173%0.733SS**  trans-61.782.8171.4-83.3177.8168.3169.2-4.1106.4K320 T324K320-R322 PolarHBondContact O-N 3.32Å; R322-T324 PolarHBondContact O-N 2.9Å
323N36.3Very low39.1Very low128 Ų128140.5 Ų140.568%0.68473%0.728SS**  trans-66.198.4158.6-77.7-2000103.6Q321 I325Q321-N323 PolarHBondContact O-N 2.69Å; N323-I325 PolarHBondContact O-N 3.06Å
324T33.8Very low39.1Very low124 Ų124138.3 Ų138.376%0.76172%0.719SS**  trans-56.881.1159.341.10000105.8R322 K326R322-T324 PolarHBondContact O-N 2.9Å; T324-K326 PolarHBondContact O-N 3.29Å
325I40.5Very low39.5Very low142 Ų142139.5 Ų139.573%0.72871%0.711SS**  trans-60.8103.1164.1-59.7170.5000102.2N323 L327N323-I325 PolarHBondContact O-N 3.06Å; I325-L327 PolarHBondContact O-N 3.21Å
326K35.4Very low39.7Very low203 Ų203139.8 Ų139.888%0.88371%0.713SS**  trans-51.293163.3-76-179.8175.5179.60104.4T324 G328T324-K326 PolarHBondContact O-N 3.29Å; K326-G328 VanDerWaalsContact C-N 3.28Å; K326-G328 PolarHBondContact O-N 3.38Å
327L36.1Very low40.3Very low109 Ų109134.7 Ų134.757%0.57170%0.703SS**  trans-62.8103.7173.6-146.495.1000102.3I325 N329 K332I325-L327 PolarHBondContact O-N 3.21Å; L327-N329 VanDerWaalsContact C-N 3.34Å; L327-N329 PolarHBondContact O-N 3.44Å; L327-K332 HydrophobicContact CD2-CD 4.37Å
328G37.3Very low41.7Very low54 Ų54136 Ų13656%0.55769%0.69SS**  trans-53.5105.3177.400000107K326 E330 G331K326-G328 VanDerWaalsContact C-N 3.28Å; K326-G328 PolarHBondContact O-N 3.38Å; G328-E330 PolarHBondContact O-N 3.02Å; G328-G331 PolarHBondContact O-N 3.17Å; G328-G331 VanDerWaalsContact O-N 3.14Å
329N36.2Very low43.8Very low135 Ų135129.5 Ų129.572%0.72268%0.679SS**Hα-helixtrans-58.8-19.1-175.3-85.7-15.8000111.4L327 G331 L333L327-N329 VanDerWaalsContact C-N 3.34Å; L327-N329 PolarHBondContact O-N 3.44Å; N329-G331 PolarHBondContact O-N 3.49Å; N329-L333 WeakPolarHBondContact O-CB 3.49Å; N329-L333 PolarHBondContact O-N 3.06Å
330E34.7Very low45.8Very low167 Ų167124.2 Ų124.278%0.7864%0.643SS**Hα-helixtrans-62.8-37.3177.7-61.2-174.8170.300113.1G328 K332 L333 A334G328-E330 PolarHBondContact O-N 3.02Å; E330-K332 PolarHBondContact O-N 2.8Å; E330-L333 PolarHBondContact O-N 3.16Å; E330-A334 WeakPolarHBondContact O-CB 3.06Å; E330-A334 PolarHBondContact O-N 3.12Å
331G37.3Very low47.5Very low56 Ų56116.9 Ų116.958%0.57762%0.616SS**Hα-helixtrans-70.9-35.6-174.400000114.3G328 N329G328-G331 PolarHBondContact O-N 3.17Å; G328-G331 VanDerWaalsContact O-N 3.14Å; N329-G331 PolarHBondContact O-N 3.49Å
332K37.7Very low48.9Very low151 Ų151115.9 Ų115.966%0.65762%0.616SS**Hα-helixtrans-77.8-41.2175.3-92.1-173.6175.6-177.20111.3L327 E330 K335 L336L327-K332 HydrophobicContact CD2-CD 4.37Å; E330-K332 PolarHBondContact O-N 2.8Å; K332-K335 PolarHBondContact O-N 2.74Å; K332-L336 PolarHBondContact O-N 2.87Å
333L37.9Very low50.5Low113 Ų113107.2 Ų107.259%0.59259%0.589SS**Hα-helixtrans-66.2-43179.6-156.274.4000110.9N329 E330 K335 L336 T337N329-L333 WeakPolarHBondContact O-CB 3.49Å; N329-L333 PolarHBondContact O-N 3.06Å; E330-L333 PolarHBondContact O-N 3.16Å; L333-K335 PolarHBondContact O-N 3.43Å; L333-K335 VanDerWaalsContact O-N 3.14Å; L333-L336 CarbonylContact O-C 3.55Å; L333-L336 WeakPolarHBondContact O-CA 3.07Å; L333-L336 WeakPolarHBondContact O-CB 3.38Å; L333-L336 PolarHBondContact O-N 3.01Å; L333-T337 WeakPolarHBondContact O-CG2 3.47Å; L333-T337 PolarHBondContact O-N 2.82Å; L333-T337 PolarHBondContact O-OG1 3.4Å
334A46.4Very low52.2Low52 Ų52107.8 Ų107.843%0.4359%0.592SS.*Hα-helixtrans-58.6-28.9176.100000113.2E330 T337 K338E330-A334 WeakPolarHBondContact O-CB 3.06Å; E330-A334 PolarHBondContact O-N 3.12Å; A334-T337 VanDerWaalsContact CA-OG1 3.3Å; A334-T337 WeakPolarHBondContact CA-OG1 3.32Å; A334-T337 PolarHBondContact O-OG1 2.82Å; A334-K338 WeakPolarHBondContact O-CG 3.49Å
335K49.8Very low54.5Low129 Ų129106.6 Ų106.656%0.56158%0.578SS**Hα-helixtrans-74.5-31.3176.8-144178.2-173.2-176.30112K332 L333K332-K335 PolarHBondContact O-N 2.74Å; L333-K335 PolarHBondContact O-N 3.43Å; L333-K335 VanDerWaalsContact O-N 3.14Å
336L49.9Very low56.7Low147 Ų147101.4 Ų101.477%0.7755%0.552SS**Hα-helixtrans-79.6-23.1174.6-73.8158.8000112.5K332 L333K332-L336 PolarHBondContact O-N 2.87Å; L333-L336 CarbonylContact O-C 3.55Å; L333-L336 WeakPolarHBondContact O-CA 3.07Å; L333-L336 WeakPolarHBondContact O-CB 3.38Å; L333-L336 PolarHBondContact O-N 3.01Å
337T57.6Low59.3Low96 Ų9691.7 Ų91.759%0.58951%0.509SS*.SBendtrans-96.210.3-178.459.90000114.3L333 A334 S339L333-T337 WeakPolarHBondContact O-CG2 3.47Å; L333-T337 PolarHBondContact O-N 2.82Å; L333-T337 PolarHBondContact O-OG1 3.4Å; A334-T337 VanDerWaalsContact CA-OG1 3.3Å; A334-T337 WeakPolarHBondContact CA-OG1 3.32Å; A334-T337 PolarHBondContact O-OG1 2.82Å; T337-S339 PolarHBondContact O-N 3.05Å
338K70.8Confident61.8Low94 Ų9490.5 Ų90.541%0.40950%0.503SS..  trans-68.5122.5175.2-71.8-173.3179.1-177.20109.9A334 Y607A334-K338 WeakPolarHBondContact O-CG 3.49Å; K338-Y607 HydrophobicContact CB-CD1 3.74Å; K338-Y607 HydrophobicContact CB-CE1 3.89Å; K338-Y607 HydrophobicContact CD-CE1 4.39Å; K338-Y607 WeakPolarHBondContact O-CD1 3.33Å
339S81.2Confident64.3Low90 Ų9090 Ų9063%0.62949%0.49SS*.  trans-115151.8168.455.70000110.3T337 Y607T337-S339 PolarHBondContact O-N 3.05Å; S339-Y607 CarbonylContact C-O 3.59Å; S339-Y607 WeakPolarHBondContact CA-O 3.48Å
340Y83.4Confident66.8Low13 Ų1386.1 Ų86.15%0.05147%0.469CS..  trans-68.1134.2168.7-173.2-89.8000109N342 Y607 P678 C679 W728 K732 P733Y340-N342 PolarHBondContact O-N 2.7Å; Y340-Y607 PolarHBondContact N-O 2.84Å; Y340-P678 HydrophobicContact CD1-CB 4.34Å; Y340-P678 HydrophobicContact CD2-CB 3.59Å; Y340-P678 HydrophobicContact CD2-CG 3.65Å; Y340-P678 HydrophobicContact CE2-CB 3.86Å; Y340-P678 HydrophobicContact CE2-CG 3.48Å; Y340-P678 VanDerWaalsContact CE2-CG 3.48Å; Y340-P678 HydrophobicContact CG-CB 3.86Å; Y340-P678 HydrophobicContact CG-CG 4.4Å; Y340-C679 HydrophobicContact CD1-CB 4.2Å; Y340-C679 HydrophobicContact CE1-CB 4.33Å; Y340-W728 AromaticContact CZ-NE1 3.92Å; Y340-W728 PolarHBondContact OH-NE1 3.23Å; Y340-K732 VanDerWaalsContact CE2-C 3.43Å; Y340-K732 WeakPolarHBondContact CE2-O 3.45Å; Y340-P733 WeakPolarHBondContact OH-CA 3.3Å
341P79.4Confident69.2Low46 Ų4679.1 Ų79.130%0.29944%0.436SS..  trans-71.8126.8-176.328.8-34.3000111.4T343 P733P341-T343 VanDerWaalsContact C-N 3.3Å; P341-T343 HydrophobicContact CB-CG2 4.09Å; P341-T343 PolarHBondContact O-N 3.21Å; P341-P733 HydrophobicContact CG-CG 4.17Å
342N67.7Low71.5Confident149 Ų14976.7 Ų76.780%0.79741%0.41SS*.  trans-76.482.6170.3-72.5-10.7000109.2Y340Y340-N342 PolarHBondContact O-N 2.7Å
343T71.9Confident73.8Confident54 Ų5471.2 Ų71.233%0.33139%0.39SS..  trans-123.1139.5178.655.40000110.2P341 K682P341-T343 VanDerWaalsContact C-N 3.3Å; P341-T343 HydrophobicContact CB-CG2 4.09Å; P341-T343 PolarHBondContact O-N 3.21Å; T343-K682 PolarHBondContact O-NZ 3.25Å
344D70.9Confident76.1Confident139 Ų13966.7 Ų66.774%0.74337%0.371SS*.  trans-74.9-18.4172.7-75.3-33.4000112.1K682D344-K682 PolarHBondContact O-NZ 2.69Å
345E82.7Confident78Confident99 Ų9968.9 Ų68.946%0.46337%0.369SS..  trans-52.4143174.2-68.4-178.2150.800112.6K682 I749E345-K682 PolarHBondContact O-NZ 2.91Å; E345-I749 HydrophobicContact CB-CD1 3.56Å; E345-I749 HydrophobicContact CB-CG1 4.09Å; E345-I749 HydrophobicContact CB-CG2 3.79Å; E345-I749 HydrophobicContact CG-CG2 4.17Å; E345-I749 WeakPolarHBondContact OE2-CG2 3.49Å
346L86.7Confident79.7Confident33 Ų3363.7 Ų63.717%0.17335%0.348CS..  trans-111.2139.9-173.4-70163.3000110.5N348 K682 I698 L709 A710L346-N348 PolarHBondContact O-N 3.47Å; L346-N348 PolarHBondContact O-OD1 3.4Å; L346-K682 HydrophobicContact CD2-CD 3.66Å; L346-K682 HydrophobicContact CD2-CG 4.45Å; L346-I698 HydrophobicContact CD2-CG2 3.92Å; L346-L709 HydrophobicContact CD1-CB 3.7Å; L346-L709 HydrophobicContact CD1-CD1 4.26Å; L346-L709 HydrophobicContact CD2-CB 4.46Å; L346-L709 HydrophobicContact CD2-CD1 4Å; L346-A710 HydrophobicContact CD1-CB 4.34Å
347P90.1Very high81.2Confident0 Ų059.1 Ų59.10%033%0.325CS..  trans-78.274.6175.132.4-34.1000110.8I698 L712 W728 P733 V735 Y747 G748P347-I698 HydrophobicContact CG-CD1 3.94Å; P347-L712 WeakPolarHBondContact O-CD2 3.39Å; P347-W728 HydrophobicContact CG-CH2 4.04Å; P347-W728 HydrophobicContact CG-CZ2 3.76Å; P347-P733 WeakPolarHBondContact CB-O 3.35Å; P347-V735 HydrophobicContact CB-CG1 4.27Å; P347-V735 HydrophobicContact CB-CG2 4.14Å; P347-V735 HydrophobicContact CG-CB 4.47Å; P347-V735 HydrophobicContact CG-CG1 3.61Å; P347-V735 HydrophobicContact CG-CG2 4.1Å; P347-Y747 VanDerWaalsContact O-CB 3.3Å; P347-Y747 WeakPolarHBondContact O-CB 3.37Å; P347-G748 CarbonylContact C-O 3.54Å; P347-G748 WeakPolarHBondContact CA-O 3.49Å
348N88.1Confident82.2Confident83 Ų8360.6 Ų60.644%0.44434%0.339SS..  trans-113.6-2.6-178.267.5-17.1000114.2L346 A710 L712 G748L346-N348 PolarHBondContact O-N 3.47Å; L346-N348 PolarHBondContact O-OD1 3.4Å; N348-A710 HydrophobicContact CB-CB 3.94Å; N348-L712 HydrophobicContact CB-CD2 3.98Å; N348-G748 PolarHBondContact N-O 2.95Å
349V89.4Confident82.7Confident45 Ų4559 Ų5927%0.27334%0.339SS..EExtended strand (participates in β ladder)trans-90.5117.4179.2-176.70000109.5Q351 Y747 G748 H750V349-Q351 PolarHBondContact O-N 3.29Å; V349-Q351 VanDerWaalsContact O-N 3.11Å; V349-Y747 CarbonylContact O-C 3.51Å; V349-Y747 VanDerWaalsContact O-CA 3.22Å; V349-Y747 WeakPolarHBondContact O-CA 3.42Å; V349-G748 WeakPolarHBondContact CB-O 3.36Å; V349-G748 PolarHBondContact N-O 3.46Å; V349-G748 PolarHBondContact O-N 3.43Å; V349-H750 HydrophobicContact CG2-CB 4.33Å
350L88.7Confident82.9Confident53 Ų5359.2 Ų59.228%0.27734%0.337SS..EExtended strand (participates in β ladder)trans-64.2111.5177.5-176.865.6000110.5Y747L350-Y747 HydrophobicContact CB-CD1 3.96Å; L350-Y747 HydrophobicContact CB-CE1 3.81Å; L350-Y747 HydrophobicContact CD1-CD1 4.05Å; L350-Y747 HydrophobicContact CD1-CD2 4.5Å; L350-Y747 HydrophobicContact CD1-CE1 3.62Å; L350-Y747 HydrophobicContact CD1-CE2 4.11Å; L350-Y747 HydrophobicContact CD1-CG 4.46Å; L350-Y747 HydrophobicContact CG-CE1 4.28Å
351Q85.6Confident83.2Confident20 Ų2059.1 Ų59.19%0.09334%0.338CS..EExtended strand (participates in β ladder)trans-89.8-50.2178.9-66.6-170.7-6.500111.1V349 L394 R398 I746V349-Q351 PolarHBondContact O-N 3.29Å; V349-Q351 VanDerWaalsContact O-N 3.11Å; Q351-L394 HydrophobicContact CB-CD1 4.14Å; Q351-L394 HydrophobicContact CG-CD1 4.37Å; Q351-R398 PolarHBondContact O-NE 3.32Å; Q351-R398 VanDerWaalsContact O-NE 3.15Å; Q351-R398 PolarHBondContact O-NH2 2.88Å; Q351-I746 WeakPolarHBondContact CB-O 3.4Å; Q351-I746 PolarHBondContact N-O 2.99Å
352I85.1Confident83.9Confident4 Ų458.6 Ų58.62%0.02134%0.335CS..EExtended strand (participates in β ladder)trans-138.6139.2-173.5-55.2167.9000108.3K397 R398 L401 S745 I746I352-K397 HydrophobicContact CD1-CB 3.97Å; I352-K397 HydrophobicContact CD1-CD 4.47Å; I352-R398 HydrophobicContact CG1-CG 4.34Å; I352-L401 HydrophobicContact CD1-CD1 4.31Å; I352-L401 HydrophobicContact CD1-CD2 4.3Å; I352-L401 HydrophobicContact CG2-CD2 4.02Å; I352-S745 CarbonylContact O-C 3.52Å; I352-S745 WeakPolarHBondContact O-CA 3.36Å; I352-I746 HydrophobicContact CB-CB 4.39Å; I352-I746 PolarHBondContact N-O 3.28Å; I352-I746 PolarHBondContact O-N 2.8Å
353S86.8Confident85.2Confident36 Ų3651.5 Ų51.525%0.25230%0.297SS..EExtended strand (participates in β ladder)trans-149.8147.6168.3-157.70000109.9H714 I743 L744 S745S353-H714 WeakPolarHBondContact CB-NE2 3.41Å; S353-H714 PolarHBondContact OG-CD2 3.24Å; S353-H714 PolarHBondContact OG-NE2 3.22Å; S353-I743 WeakPolarHBondContact OG-CG2 3.33Å; S353-L744 WeakPolarHBondContact CA-O 3.3Å; S353-S745 PolarHBondContact OG-OG 3.25Å
354G85.6Confident86.4Confident19 Ų1949.6 Ų49.620%0.19628%0.284CS..EExtended strand (participates in β ladder)trans177.2161.4173.800000112.7I743 L744G354-I743 WeakPolarHBondContact O-CA 3.42Å; G354-L744 PolarHBondContact N-O 2.67Å; G354-L744 PolarHBondContact O-N 3.19Å
355Y86.3Confident87.7Confident97 Ų9744.2 Ų44.238%0.3825%0.254SS..EExtended strand (participates in β ladder)trans-66.5131.7170.7-72.5-79.6000110.2D357 T360 D741 I743Y355-D357 WeakPolarHBondContact CB-O 3.26Å; Y355-T360 HydrophobicContact CE1-CG2 4.19Å; Y355-D741 HydrophobicContact CE1-CB 4.46Å; Y355-D741 WeakPolarHBondContact CE1-O 3.42Å; Y355-D741 PolarHBondContact OH-OD2 3.46Å; Y355-D741 VanDerWaalsContact OH-OD2 3.09Å; Y355-I743 HydrophobicContact CD1-CG1 3.87Å; Y355-I743 HydrophobicContact CD2-CG1 4.45Å; Y355-I743 HydrophobicContact CE1-CD1 4.15Å; Y355-I743 HydrophobicContact CE1-CG1 3.53Å; Y355-I743 HydrophobicContact CE2-CD1 4.3Å; Y355-I743 HydrophobicContact CE2-CG1 4.17Å; Y355-I743 HydrophobicContact CG-CG1 4.3Å
356V85.2Confident88.4Confident21 Ų2139.6 Ų39.613%0.12723%0.232CC..SBendtrans-76.9-29.2-178.9-175.30000111.7I363 L379 L385 F402 G742 L744V356-I363 HydrophobicContact CG2-CD1 3.88Å; V356-L379 HydrophobicContact CB-CD2 4.28Å; V356-L379 HydrophobicContact CG1-CD1 3.94Å; V356-L379 HydrophobicContact CG1-CD2 4.03Å; V356-L385 HydrophobicContact CG1-CB 4.08Å; V356-L385 HydrophobicContact CG1-CD2 3.35Å; V356-L385 HydrophobicContact CG1-CG 4.29Å; V356-F402 HydrophobicContact CG2-CE1 4.46Å; V356-G742 WeakPolarHBondContact CG2-O 3.34Å; V356-G742 PolarHBondContact N-O 3.19Å; V356-L744 HydrophobicContact CG2-CB 3.43Å; V356-L744 VanDerWaalsContact CG2-CB 3.43Å; V356-L744 HydrophobicContact CG2-CD2 4.44Å
357D81.6Confident88.9Confident51 Ų5138.4 Ų38.427%0.27323%0.227SC..SBendtrans-130.8161.6176.1-166.70.7000109.2Y355 S359 N381Y355-D357 WeakPolarHBondContact CB-O 3.26Å; D357-S359 PolarHBondContact O-N 3.37Å; D357-N381 PolarHBondContact OD2-ND2 3.05Å
358S78.9Confident89.2Confident126 Ų12639 Ų3988%0.88123%0.23SC*.SBendtrans-60.6-27.5173.557.60000113.3
359S81.5Confident89.6Confident60 Ų6035.1 Ų35.142%0.4221%0.208SC..SBendtrans-102.8151.9176.668.80000111.2D357 T361D357-S359 PolarHBondContact O-N 3.37Å; S359-T361 PolarHBondContact O-N 2.8Å; S359-T361 WeakPolarHBondContact OG-CG2 3.46Å
360T85.3Confident89.7Confident95 Ų9534 Ų3458%0.58320%0.203SC*.  trans-73.790.4178.856.10000110.3Y355 D741Y355-T360 HydrophobicContact CE1-CG2 4.19Å; T360-D741 VanDerWaalsContact CA-O 3.31Å; T360-D741 WeakPolarHBondContact CA-O 3.39Å; T360-D741 WeakPolarHBondContact CB-O 3.5Å
361T90.6Very high89.8Confident11 Ų1132.8 Ų32.87%0.06720%0.196CC..  trans-109.8128.2-18059.80000111.4S359 N381 G742S359-T361 PolarHBondContact O-N 2.8Å; S359-T361 WeakPolarHBondContact OG-CG2 3.46Å; T361-N381 HydrophobicContact CG2-CB 4.15Å; T361-G742 WeakPolarHBondContact O-CA 3.18Å; T361-G742 PolarHBondContact O-N 2.93Å
362P92.9Very high90Very high36 Ų3631.9 Ų31.923%0.23419%0.192CC..  trans-63.3143-179.523.7-32.7000112.5Y364 G380 P670 H740P362-Y364 HydrophobicContact CB-CE2 4.22Å; P362-Y364 HydrophobicContact CG-CE2 3.87Å; P362-G380 PolarHBondContact O-N 2.9Å; P362-P670 HydrophobicContact CB-CG 3.88Å; P362-H740 VanDerWaalsContact CA-O 3.23Å; P362-H740 WeakPolarHBondContact CA-O 3.33Å; P362-H740 WeakPolarHBondContact CB-O 3.45Å
363I95.7Very high90.2Very high0 Ų034.8 Ų34.80%021%0.208CC..EExtended strand (participates in β ladder)trans-95.5119.8172.7-56.3170.7000108.9V356 V366 C378 L379 V725 S739 I743 L744V356-I363 HydrophobicContact CG2-CD1 3.88Å; I363-V366 HydrophobicContact CG2-CG1 3.9Å; I363-C378 CarbonylContact C-O 3.45Å; I363-C378 WeakPolarHBondContact CA-O 3.22Å; I363-L379 HydrophobicContact CG1-CD2 3.78Å; I363-V725 HydrophobicContact CB-CG2 4.38Å; I363-V725 HydrophobicContact CG2-CG2 3.95Å; I363-S739 PolarHBondContact N-O 3.01Å; I363-S739 VanDerWaalsContact N-O 3.09Å; I363-I743 WeakPolarHBondContact CD1-O 3.38Å; I363-L744 HydrophobicContact CD1-CB 4.12Å
364Y96.7Very high90.4Very high14 Ų1433.4 Ų33.46%0.05520%0.198CC..EExtended strand (participates in β ladder)trans-93.4-22.9-177.6-75.9-93.6000114P362 C378 P414 I415 L416 L668 P670 V725P362-Y364 HydrophobicContact CB-CE2 4.22Å; P362-Y364 HydrophobicContact CG-CE2 3.87Å; Y364-C378 PolarHBondContact N-O 2.78Å; Y364-P414 HydrophobicContact CE2-CB 3.96Å; Y364-I415 WeakPolarHBondContact CB-O 3.32Å; Y364-L416 HydrophobicContact CD1-CD2 3.82Å; Y364-L416 HydrophobicContact CE1-CD2 3.83Å; Y364-L416 HydrophobicContact CG-CD2 4.46Å; Y364-L668 VanDerWaalsContact CE1-O 3.3Å; Y364-L668 WeakPolarHBondContact CE1-O 3.37Å; Y364-L668 VanDerWaalsContact CZ-O 3.3Å; Y364-L668 PolarHBondContact OH-O 3.16Å; Y364-P670 HydrophobicContact CD1-CB 4.29Å; Y364-P670 HydrophobicContact CD1-CG 4.05Å; Y364-P670 HydrophobicContact CE1-CG 4Å; Y364-P670 HydrophobicContact CG-CG 4.35Å; Y364-V725 WeakPolarHBondContact O-CG1 3.31Å
365K97.6Very high90.8Very high26 Ų2632.5 Ų32.511%0.11319%0.189CC..EExtended strand (participates in β ladder)trans-157.5140.6178.4-172.167.6178-179.60110.1S377 C378 W417K365-S377 WeakPolarHBondContact O-CA 3.34Å; K365-C378 HydrophobicContact CB-CB 4.01Å; K365-C378 PolarHBondContact O-N 3.2Å; K365-W417 HydrophobicContact CD-CD2 4.23Å; K365-W417 HydrophobicContact CD-CE3 4.06Å; K365-W417 HydrophobicContact CD-CH2 4.31Å; K365-W417 HydrophobicContact CD-CZ2 4.44Å; K365-W417 HydrophobicContact CD-CZ3 4.1Å
366V97.5Very high91.3Very high1 Ų127.9 Ų27.91%0.00617%0.17CC..EExtended strand (participates in β ladder)trans-118139.7162.3-69.40000108.1I363 L375 A376 V725 D727 L744I363-V366 HydrophobicContact CG2-CG1 3.9Å; V366-L375 HydrophobicContact CB-CD1 4.31Å; V366-A376 CarbonylContact C-O 3.49Å; V366-A376 VanDerWaalsContact CA-O 3.3Å; V366-A376 WeakPolarHBondContact CA-O 3.44Å; V366-V725 HydrophobicContact CG1-CG2 4.44Å; V366-V725 HydrophobicContact CG2-CG2 4.34Å; V366-D727 HydrophobicContact CG2-CB 3.95Å; V366-L744 HydrophobicContact CG1-CD1 3.74Å
367A97.8Very high91.9Very high9 Ų926.9 Ų26.97%0.07416%0.164CC..EExtended strand (participates in β ladder)trans-150.8116.6-179.400000111.1A376 W420 D727A367-A376 PolarHBondContact N-O 2.79Å; A367-A376 PolarHBondContact O-N 3.23Å; A367-W420 PolarHBondContact O-NE1 3.48Å; A367-D727 VanDerWaalsContact CA-OD2 3.29Å; A367-D727 WeakPolarHBondContact CA-OD2 3.37Å
368Y97.1Very high92.6Very high13 Ų1324.4 Ų24.45%0.05115%0.151CC..EExtended strand (participates in β ladder)trans-70141.7168.5-77-73.5000110.1S374 L375 R389 W420 D727 H729 E734 S736Y368-S374 WeakPolarHBondContact CA-O 3.12Å; Y368-L375 HydrophobicContact CD1-CB 3.96Å; Y368-L375 HydrophobicContact CD1-CD1 3.93Å; Y368-L375 HydrophobicContact CD1-CG 4.45Å; Y368-L375 HydrophobicContact CD2-CD1 4.06Å; Y368-L375 HydrophobicContact CE1-CB 3.91Å; Y368-L375 HydrophobicContact CE1-CD1 3.99Å; Y368-L375 HydrophobicContact CE1-CD2 4.15Å; Y368-L375 HydrophobicContact CE1-CG 4.25Å; Y368-L375 HydrophobicContact CE2-CD1 4.13Å; Y368-L375 HydrophobicContact CG-CD1 3.96Å; Y368-R389 HydrophobicContact CE1-CG 4.34Å; Y368-W420 VanDerWaalsContact O-CD1 3.25Å; Y368-D727 HydrophobicContact CD2-CB 4.19Å; Y368-D727 WeakPolarHBondContact CD2-OD2 2.93Å; Y368-D727 PolarHBondContact N-OD2 3.44Å; Y368-H729 AromaticContact CD1-CD2 3.86Å; Y368-H729 HydrophobicContact CD2-CB 4.22Å; Y368-H729 HydrophobicContact CE1-CB 4.4Å; Y368-H729 AromaticContact CE1-CD2 3.64Å; Y368-H729 HydrophobicContact CE2-CB 3.99Å; Y368-E734 PolarHBondContact OH-OE1 3.14Å; Y368-S736 WeakPolarHBondContact CE2-OG 3.34Å
369S95.1Very high93.5Very high0 Ų018.6 Ų18.60%011%0.11CC..  trans-65146.1167.461.40000109.8N371 G372 N373 S374S369-N371 PolarHBondContact O-N 3.25Å; S369-N371 PolarHBondContact OG-OD1 3.01Å; S369-G372 WeakPolarHBondContact O-CA 3.42Å; S369-G372 PolarHBondContact O-N 3.27Å; S369-N373 PolarHBondContact OG-N 3.45Å; S369-S374 PolarHBondContact N-O 3.41Å; S369-S374 PolarHBondContact OG-N 2.93Å; S369-S374 PolarHBondContact OG-O 2.77Å
370P93.2Very high94.1Very high23 Ų2316.6 Ų16.615%0.14910%0.099CC..THydrogen-bonded Turntrans-54.4-30.5-179.5-32.537000114.6G372 W420 S421 S424 L606 Y607 P730P370-G372 VanDerWaalsContact C-N 3.29Å; P370-G372 PolarHBondContact O-N 3.45Å; P370-W420 HydrophobicContact CG-CB 4.28Å; P370-S421 WeakPolarHBondContact CG-O 3.32Å; P370-S424 VanDerWaalsContact CD-OG 3.29Å; P370-S424 WeakPolarHBondContact CD-OG 3.38Å; P370-L606 HydrophobicContact CB-CD1 3.61Å; P370-L606 HydrophobicContact CB-CG 4.34Å; P370-Y607 WeakPolarHBondContact O-CE2 3.3Å; P370-P730 WeakPolarHBondContact O-CG 3.44Å
371N89.1Confident94.5Very high26 Ų2615 Ų1514%0.1399%0.087CC..THydrogen-bonded Turntrans-79.2-4.7174.97011.9000115S369 N373 S424 Y607S369-N371 PolarHBondContact O-N 3.25Å; S369-N371 PolarHBondContact OG-OD1 3.01Å; N371-N373 VanDerWaalsContact C-N 3.29Å; N371-N373 VanDerWaalsContact CG-ND2 3.28Å; N371-N373 PolarHBondContact ND2-ND2 2.88Å; N371-N373 PolarHBondContact O-N 3.08Å; N371-N373 WeakPolarHBondContact OD1-CB 3.46Å; N371-N373 PolarHBondContact OD1-N 2.75Å; N371-N373 PolarHBondContact OD1-ND2 2.75Å; N371-S424 VanDerWaalsContact CG-OG 3.25Å; N371-S424 PolarHBondContact N-OG 3.22Å; N371-S424 VanDerWaalsContact ND2-CB 3.27Å; N371-S424 WeakPolarHBondContact ND2-CB 3.31Å; N371-Y607 WeakPolarHBondContact CA-OH 3.47Å; N371-Y607 PolarHBondContact O-OH 3.3Å
372G90.3Very high94.6Very high1 Ų114.6 Ų14.61%0.019%0.085CC..SBendtrans71.97.3-179.800000116.3S369 P370 H729S369-G372 WeakPolarHBondContact O-CA 3.42Å; S369-G372 PolarHBondContact O-N 3.27Å; P370-G372 VanDerWaalsContact C-N 3.29Å; P370-G372 PolarHBondContact O-N 3.45Å; G372-H729 PolarHBondContact O-NE2 3.27Å
373N89Confident94.8Very high65 Ų6514.2 Ų14.235%0.3488%0.081SC..SBendtrans-88.9-19.3-174.8-61.7-43.8000113.9S369 N371 R389S369-N373 PolarHBondContact OG-N 3.45Å; N371-N373 VanDerWaalsContact C-N 3.29Å; N371-N373 VanDerWaalsContact CG-ND2 3.28Å; N371-N373 PolarHBondContact ND2-ND2 2.88Å; N371-N373 PolarHBondContact O-N 3.08Å; N371-N373 WeakPolarHBondContact OD1-CB 3.46Å; N371-N373 PolarHBondContact OD1-N 2.75Å; N371-N373 PolarHBondContact OD1-ND2 2.75Å; N373-R389 PolarHBondContact O-N 3.23Å
374S91.9Very high94.8Very high7 Ų714.2 Ų14.25%0.0498%0.081CC..EExtended strand (participates in β ladder)trans-131.9150-176.6-61.60000110.5Y368 S369 T387Y368-S374 WeakPolarHBondContact CA-O 3.12Å; S369-S374 PolarHBondContact N-O 3.41Å; S369-S374 PolarHBondContact OG-N 2.93Å; S369-S374 PolarHBondContact OG-O 2.77Å; S374-T387 WeakPolarHBondContact CA-O 3.22Å
375L94.6Very high94.7Very high0 Ų014.5 Ų14.50%08%0.083CC..EExtended strand (participates in β ladder)trans-127.4119.7172.3173.365.8000108.7V366 Y368 T387 L744 I746V366-L375 HydrophobicContact CB-CD1 4.31Å; Y368-L375 HydrophobicContact CD1-CB 3.96Å; Y368-L375 HydrophobicContact CD1-CD1 3.93Å; Y368-L375 HydrophobicContact CD1-CG 4.45Å; Y368-L375 HydrophobicContact CD2-CD1 4.06Å; Y368-L375 HydrophobicContact CE1-CB 3.91Å; Y368-L375 HydrophobicContact CE1-CD1 3.99Å; Y368-L375 HydrophobicContact CE1-CD2 4.15Å; Y368-L375 HydrophobicContact CE1-CG 4.25Å; Y368-L375 HydrophobicContact CE2-CD1 4.13Å; Y368-L375 HydrophobicContact CG-CD1 3.96Å; L375-T387 WeakPolarHBondContact CB-OG1 3.47Å; L375-T387 PolarHBondContact N-O 3.25Å; L375-T387 PolarHBondContact O-N 2.86Å; L375-T387 PolarHBondContact O-OG1 3.15Å; L375-L744 HydrophobicContact CD2-CD1 4.27Å; L375-L744 HydrophobicContact CD2-CD2 4.15Å; L375-I746 HydrophobicContact CD2-CD1 4.25Å
376A96.2Very high94.5Very high0 Ų013.4 Ų13.40%08%0.078CC..EExtended strand (participates in β ladder)trans-86.8134.317200000110V366 A367 L385 I386 W420 L427V366-A376 CarbonylContact C-O 3.49Å; V366-A376 VanDerWaalsContact CA-O 3.3Å; V366-A376 WeakPolarHBondContact CA-O 3.44Å; A367-A376 PolarHBondContact N-O 2.79Å; A367-A376 PolarHBondContact O-N 3.23Å; A376-L385 CarbonylContact C-O 3.46Å; A376-L385 WeakPolarHBondContact CA-O 3.4Å; A376-I386 HydrophobicContact CB-CD1 3.74Å; A376-W420 HydrophobicContact CB-CZ2 3.83Å; A376-L427 HydrophobicContact CB-CD1 4.17Å; A376-L427 HydrophobicContact CB-CD2 4Å
377S96.6Very high94.1Very high0 Ų013.3 Ų13.30%08%0.078CC..EExtended strand (participates in β ladder)trans-127.5114.4174.7-57.30000109.5K365 C384 L385K365-S377 WeakPolarHBondContact O-CA 3.34Å; S377-C384 CarbonylContact O-C 3.48Å; S377-C384 WeakPolarHBondContact O-CA 3.19Å; S377-L385 PolarHBondContact N-O 3.04Å; S377-L385 PolarHBondContact O-N 2.67Å
378C97.6Very high93.4Very high0 Ų014.5 Ų14.50%08%0.082CC..EExtended strand (participates in β ladder)trans-91123.2-176.6-62.30000111.1I363 Y364 K365 I415 A418I363-C378 CarbonylContact C-O 3.45Å; I363-C378 WeakPolarHBondContact CA-O 3.22Å; Y364-C378 PolarHBondContact N-O 2.78Å; K365-C378 HydrophobicContact CB-CB 4.01Å; K365-C378 PolarHBondContact O-N 3.2Å; C378-I415 HydrophobicContact CB-CB 3.93Å; C378-I415 HydrophobicContact CB-CG2 3.69Å; C378-I415 WeakPolarHBondContact CB-O 3.4Å; C378-A418 WeakPolarHBondContact SG-CB 3.5Å
379L96.6Very high92.4Very high4 Ų414.5 Ų14.52%0.0218%0.082CC..EExtended strand (participates in β ladder)trans-107.6156.7-172.4-52.9179.8000112.7V356 I363 N381 G382 I383 I415V356-L379 HydrophobicContact CB-CD2 4.28Å; V356-L379 HydrophobicContact CG1-CD1 3.94Å; V356-L379 HydrophobicContact CG1-CD2 4.03Å; I363-L379 HydrophobicContact CG1-CD2 3.78Å; L379-N381 VanDerWaalsContact CB-OD1 3.24Å; L379-N381 WeakPolarHBondContact CB-OD1 3.45Å; L379-N381 PolarHBondContact O-N 2.86Å; L379-G382 PolarHBondContact O-N 2.97Å; L379-I383 VanDerWaalsContact CB-O 3.27Å; L379-I383 WeakPolarHBondContact CB-O 3.27Å; L379-I383 HydrophobicContact CD1-CB 4.41Å; L379-I383 WeakPolarHBondContact CG-O 3.22Å; L379-I383 PolarHBondContact N-O 3.14Å; L379-I415 PolarHBondContact O-N 2.88Å; L379-I415 VanDerWaalsContact O-N 3.15Å
380G94Very high90.8Very high18 Ų1817.3 Ų17.319%0.18610%0.097CC..THydrogen-bonded Turntrans-68.5-15175.400000115.6P362 G382 P414P362-G380 PolarHBondContact O-N 2.9Å; G380-G382 VanDerWaalsContact C-N 3.31Å; G380-P414 WeakPolarHBondContact O-CD 3.32Å; G380-P414 WeakPolarHBondContact O-CG 3.27Å
381N93.5Very high89.1Confident61 Ų6123.5 Ų23.533%0.32612%0.124SC..THydrogen-bonded Turntrans-88.99.8177.865.81.6000113.6D357 T361 L379 I383D357-N381 PolarHBondContact OD2-ND2 3.05Å; T361-N381 HydrophobicContact CG2-CB 4.15Å; L379-N381 VanDerWaalsContact CB-OD1 3.24Å; L379-N381 WeakPolarHBondContact CB-OD1 3.45Å; L379-N381 PolarHBondContact O-N 2.86Å; N381-I383 WeakPolarHBondContact OD1-CB 3.38Å; N381-I383 PolarHBondContact OD1-N 2.82Å
382G94.5Very high87.4Confident2 Ų224.8 Ų24.82%0.02113%0.131CC..SBendtrans81.813.2179.600000115.1L379 G380 G413L379-G382 PolarHBondContact O-N 2.97Å; G380-G382 VanDerWaalsContact C-N 3.31Å; G382-G413 WeakPolarHBondContact CA-O 3.44Å
383I95.7Very high85.8Confident29 Ų2928.8 Ų28.815%0.14916%0.155CC..  trans-107.4138.5177.1-58.2179.3000109.9L379 N381 A407 R409 I415L379-I383 VanDerWaalsContact CB-O 3.27Å; L379-I383 WeakPolarHBondContact CB-O 3.27Å; L379-I383 HydrophobicContact CD1-CB 4.41Å; L379-I383 WeakPolarHBondContact CG-O 3.22Å; L379-I383 PolarHBondContact N-O 3.14Å; N381-I383 WeakPolarHBondContact OD1-CB 3.38Å; N381-I383 PolarHBondContact OD1-N 2.82Å; I383-A407 HydrophobicContact CG2-CB 3.81Å; I383-R409 HydrophobicContact CD1-CG 4.47Å; I383-R409 HydrophobicContact CG1-CG 4.34Å; I383-I415 VanDerWaalsContact C-CD1 3.46Å
384C95.9Very high84.3Confident0 Ų028.9 Ų28.90%016%0.155CC..EExtended strand (participates in β ladder)trans-107.7120.4165.1-179.70000108.6S377 L408 I415 T429S377-C384 CarbonylContact O-C 3.48Å; S377-C384 WeakPolarHBondContact O-CA 3.19Å; C384-L408 HydrophobicContact CB-CB 4.18Å; C384-L408 HydrophobicContact CB-CD1 4.18Å; C384-L408 PolarHBondContact N-O 2.98Å; C384-L408 WeakPolarHBondContact O-CB 3.49Å; C384-L408 PolarHBondContact O-N 3.29Å; C384-I415 HydrophobicContact CB-CD1 3.69Å; C384-T429 HydrophobicContact CB-CG2 4.23Å
385L94.2Very high82.5Confident19 Ų1936.5 Ų36.510%0.09919%0.19CC..EExtended strand (participates in β ladder)trans-91.8126.7178.4-167.474.7000110.5V356 A376 S377 T387 A405 A407V356-L385 HydrophobicContact CG1-CB 4.08Å; V356-L385 HydrophobicContact CG1-CD2 3.35Å; V356-L385 HydrophobicContact CG1-CG 4.29Å; A376-L385 CarbonylContact C-O 3.46Å; A376-L385 WeakPolarHBondContact CA-O 3.4Å; S377-L385 PolarHBondContact N-O 3.04Å; S377-L385 PolarHBondContact O-N 2.67Å; L385-T387 HydrophobicContact CD2-CG2 3.78Å; L385-T387 HydrophobicContact CG-CG2 4.18Å; L385-A405 HydrophobicContact CD1-CB 3.6Å; L385-A405 HydrophobicContact CD2-CB 3.77Å; L385-A405 HydrophobicContact CG-CB 3.78Å; L385-A407 HydrophobicContact CD1-CB 4.36Å
386I93.4Very high80.6Confident3 Ų341.2 Ų41.22%0.01521%0.212CC..EExtended strand (participates in β ladder)trans-103.2112.4173.7-53.5-63.6000108.5A376 A405 E406 L408 W420 L427 I441A376-I386 HydrophobicContact CB-CD1 3.74Å; I386-A405 CarbonylContact O-C 3.58Å; I386-A405 WeakPolarHBondContact O-CA 3.4Å; I386-E406 HydrophobicContact CB-CB 4.33Å; I386-E406 PolarHBondContact N-O 2.89Å; I386-E406 PolarHBondContact O-N 3.08Å; I386-L408 HydrophobicContact CD1-CD1 3.9Å; I386-L408 HydrophobicContact CG1-CD1 3.76Å; I386-L408 HydrophobicContact CG1-CD2 4.35Å; I386-L408 HydrophobicContact CG1-CG 3.92Å; I386-W420 HydrophobicContact CD1-CH2 4.06Å; I386-W420 HydrophobicContact CD1-CZ2 3.99Å; I386-W420 HydrophobicContact CG2-CH2 4.41Å; I386-L427 HydrophobicContact CD1-CD2 3.64Å; I386-I441 HydrophobicContact CD1-CD1 4.49Å; I386-I441 HydrophobicContact CG1-CD1 4.34Å; I386-I441 HydrophobicContact CG2-CG2 4.37Å
387T89.5Confident78.7Confident0 Ų042 Ų420%022%0.216CC..EExtended strand (participates in β ladder)trans-103.2132.5175.957.80000109.8S374 L375 L385 A405S374-T387 WeakPolarHBondContact CA-O 3.22Å; L375-T387 WeakPolarHBondContact CB-OG1 3.47Å; L375-T387 PolarHBondContact N-O 3.25Å; L375-T387 PolarHBondContact O-N 2.86Å; L375-T387 PolarHBondContact O-OG1 3.15Å; L385-T387 HydrophobicContact CD2-CG2 3.78Å; L385-T387 HydrophobicContact CG-CG2 4.18Å; T387-A405 HydrophobicContact CG2-CB 3.91Å
388Q84Confident76.9Confident34 Ų3449 Ų4916%0.15924%0.242CC..EExtended strand (participates in β ladder)trans-84.9135176.6-66.7-172.9-18.600110.3D390Q388-D390 PolarHBondContact O-N 2.79Å
389R76.5Confident74.8Confident13 Ų1357.9 Ų57.95%0.04928%0.281CS..  trans-94.480.3173.3-65.2-64.2-68.8166.83.5109.6Y368 N373 E734Y368-R389 HydrophobicContact CE1-CG 4.34Å; N373-R389 PolarHBondContact O-N 3.23Å; R389-E734 IonicContact CZ-OE1 2.76Å; R389-E734 IonicContact CZ-OE2 3.28Å; R389-E734 IonicContact NE-OE1 2.94Å; R389-E734 PolarHBondContact NE-OE1 3.48Å; R389-E734 IonicContact NH2-OE1 3.99Å; R389-E734 PolarHBondContact NH2-OE1 2.85Å; R389-E734 IonicContact NH2-OE2 3.67Å; R389-E734 PolarHBondContact NH2-OE2 3.2Å
390D60.5Low72.8Confident59 Ų5961.6 Ų61.632%0.31630%0.296SS..  trans-64.9149.6168.8-86.1-12.8000110.9Q388 N392 K400Q388-D390 PolarHBondContact O-N 2.79Å; D390-N392 HydrophobicContact CB-CB 4.39Å; D390-N392 PolarHBondContact O-N 2.87Å; D390-K400 IonicContact OD2-NZ 3.41Å; D390-K400 PolarHBondContact OD2-NZ 3.11Å
391Q56.8Low71.2Confident152 Ų15261.1 Ų61.171%0.7129%0.289SS*.  trans-76.36.2175.8-64.1-166.35.700113.7
392N53.9Low69.7Low54 Ų5461.1 Ų61.129%0.28929%0.287SS..  trans-64.8164.7-172.4-68.926.3000113.2D390 E396 K397D390-N392 HydrophobicContact CB-CB 4.39Å; D390-N392 PolarHBondContact O-N 2.87Å; N392-E396 HydrophobicContact CB-CB 4.08Å; N392-E396 WeakPolarHBondContact CB-OE2 3.29Å; N392-E396 PolarHBondContact ND2-OE2 3.22Å; N392-K397 WeakPolarHBondContact O-CE 3.45Å; N392-K397 WeakPolarHBondContact O-CG 3.28Å
393T56.4Low68.1Low84 Ų8465.6 Ų65.652%0.51532%0.318SS..  trans-55.9155.4175.937.60000112.2E395 E396 K397T393-E395 VanDerWaalsContact C-N 3.29Å; T393-E395 PolarHBondContact O-N 3.23Å; T393-E396 PolarHBondContact O-N 3.07Å; T393-K397 WeakPolarHBondContact O-CG 3.44Å; T393-K397 PolarHBondContact O-N 3.04Å
394L58.2Low66.9Low68 Ų6866 Ų6636%0.35632%0.323SS..Hα-helixtrans-60.4-36.8-172.3-157.976.6000113Q351 K397 R398Q351-L394 HydrophobicContact CB-CD1 4.14Å; Q351-L394 HydrophobicContact CG-CD1 4.37Å; L394-K397 HydrophobicContact CD1-CD 4.4Å; L394-K397 WeakPolarHBondContact O-CB 3.31Å; L394-K397 PolarHBondContact O-N 3.09Å; L394-R398 PolarHBondContact O-N 3.45Å; L394-R398 VanDerWaalsContact O-N 3.07Å
395E54.5Low66.2Low166 Ų16667.4 Ų67.478%0.77633%0.334SS*.Hα-helixtrans-65.8-43.8177.4-64.8-172.9162.400112T393 K397 R398 K399T393-E395 VanDerWaalsContact C-N 3.29Å; T393-E395 PolarHBondContact O-N 3.23Å; E395-K397 VanDerWaalsContact C-N 3.34Å; E395-R398 PolarHBondContact O-N 3.09Å; E395-K399 PolarHBondContact O-N 2.67Å
396E54.9Low65.9Low99 Ų9969 Ų6946%0.46334%0.341SS..Hα-helixtrans-66.3-38.3173.3-70.2-173.6177.300111.2N392 T393 R398 K399 K400N392-E396 HydrophobicContact CB-CB 4.08Å; N392-E396 WeakPolarHBondContact CB-OE2 3.29Å; N392-E396 PolarHBondContact ND2-OE2 3.22Å; T393-E396 PolarHBondContact O-N 3.07Å; E396-R398 PolarHBondContact O-N 3.07Å; E396-K399 PolarHBondContact O-N 2.87Å; E396-K400 WeakPolarHBondContact O-CB 3.4Å; E396-K400 PolarHBondContact O-N 3.25Å
397K56.5Low65.8Low18 Ų1871 Ų718%0.07836%0.358CS..Hα-helixtrans-56.2-47.3175.5-77.1-179.3175.3-170.20111.4I352 N392 T393 L394 E395 K400 L401I352-K397 HydrophobicContact CD1-CB 3.97Å; I352-K397 HydrophobicContact CD1-CD 4.47Å; N392-K397 WeakPolarHBondContact O-CE 3.45Å; N392-K397 WeakPolarHBondContact O-CG 3.28Å; T393-K397 WeakPolarHBondContact O-CG 3.44Å; T393-K397 PolarHBondContact O-N 3.04Å; L394-K397 HydrophobicContact CD1-CD 4.4Å; L394-K397 WeakPolarHBondContact O-CB 3.31Å; L394-K397 PolarHBondContact O-N 3.09Å; E395-K397 VanDerWaalsContact C-N 3.34Å; K397-K400 PolarHBondContact O-N 3.01Å; K397-L401 VanDerWaalsContact O-CB 3.24Å; K397-L401 WeakPolarHBondContact O-CB 3.43Å; K397-L401 PolarHBondContact O-N 3.2Å
398R57.8Low66.1Low147 Ų14771.1 Ų71.156%0.55536%0.359SS*.Hα-helixtrans-62.3-47-177.7-77.5-176.9173.2175-4.6112.8Q351 I352 L394 E395 E396Q351-R398 PolarHBondContact O-NE 3.32Å; Q351-R398 VanDerWaalsContact O-NE 3.15Å; Q351-R398 PolarHBondContact O-NH2 2.88Å; I352-R398 HydrophobicContact CG1-CG 4.34Å; L394-R398 PolarHBondContact O-N 3.45Å; L394-R398 VanDerWaalsContact O-N 3.07Å; E395-R398 PolarHBondContact O-N 3.09Å; E396-R398 PolarHBondContact O-N 3.07Å
399K53.7Low66.5Low186 Ų18678.2 Ų78.281%0.80938%0.384SS*.Hα-helixtrans-72.8-35.9179.7-72.7-178.3178.1176.10112.4E395 E396 S403E395-K399 PolarHBondContact O-N 2.67Å; E396-K399 PolarHBondContact O-N 2.87Å; K399-S403 PolarHBondContact O-OG 2.8Å
400K54.6Low67.1Low81 Ų8179.2 Ų79.235%0.35240%0.398SS..Hα-helixtrans-86-32.2-170.8-158179.4-177.7-164.90113.8D390 E396 K397 F402 S403 S404D390-K400 IonicContact OD2-NZ 3.41Å; D390-K400 PolarHBondContact OD2-NZ 3.11Å; E396-K400 WeakPolarHBondContact O-CB 3.4Å; E396-K400 PolarHBondContact O-N 3.25Å; K397-K400 PolarHBondContact O-N 3.01Å; K400-F402 PolarHBondContact O-N 2.73Å; K400-S403 VanDerWaalsContact CA-OG 3.28Å; K400-S403 WeakPolarHBondContact CA-OG 3.44Å; K400-S403 PolarHBondContact O-N 2.82Å; K400-S403 VanDerWaalsContact O-N 3.14Å; K400-S403 PolarHBondContact O-OG 3.27Å; K400-S404 PolarHBondContact O-N 3.29Å; K400-S404 PolarHBondContact O-OG 3.2Å; K400-S404 VanDerWaalsContact O-OG 3.07Å
401L59.5Low68.8Low8 Ų877 Ų774%0.04239%0.386CS..Hα-helixtrans-51.6-53.2-169.4-161.286.8000112.6I352 K397 I746I352-L401 HydrophobicContact CD1-CD1 4.31Å; I352-L401 HydrophobicContact CD1-CD2 4.3Å; I352-L401 HydrophobicContact CG2-CD2 4.02Å; K397-L401 VanDerWaalsContact O-CB 3.24Å; K397-L401 WeakPolarHBondContact O-CB 3.43Å; K397-L401 PolarHBondContact O-N 3.2Å; L401-I746 HydrophobicContact CD2-CD1 4.22Å
402F63.4Low70.7Confident62 Ų6277.3 Ų77.327%0.27239%0.392SS..Hα-helixtrans-80.5-32.5-179.4-59.7-68.8000112.6V356 K400 S404 A405V356-F402 HydrophobicContact CG2-CE1 4.46Å; K400-F402 PolarHBondContact O-N 2.73Å; F402-S404 VanDerWaalsContact C-N 3.29Å; F402-S404 PolarHBondContact O-N 2.85Å; F402-A405 WeakPolarHBondContact O-CB 3.22Å; F402-A405 PolarHBondContact O-N 3.1Å
403S61.2Low72.7Confident95 Ų9575.2 Ų75.266%0.66438%0.383SS*.Hα-helixtrans-66.2-28.2179.971.50000114K399 K400K399-S403 PolarHBondContact O-OG 2.8Å; K400-S403 VanDerWaalsContact CA-OG 3.28Å; K400-S403 WeakPolarHBondContact CA-OG 3.44Å; K400-S403 PolarHBondContact O-N 2.82Å; K400-S403 VanDerWaalsContact O-N 3.14Å; K400-S403 PolarHBondContact O-OG 3.27Å
404S68.7Low74.6Confident39 Ų3972.4 Ų72.427%0.27337%0.366SS..THydrogen-bonded Turntrans-101.910177.865.20000113.9K400 F402K400-S404 PolarHBondContact O-N 3.29Å; K400-S404 PolarHBondContact O-OG 3.2Å; K400-S404 VanDerWaalsContact O-OG 3.07Å; F402-S404 VanDerWaalsContact C-N 3.29Å; F402-S404 PolarHBondContact O-N 2.85Å
405A82.8Confident76.5Confident28 Ų2869.2 Ų69.223%0.23135%0.349CS..  trans-74.3144.5-177.900000111.2L385 I386 T387 F402L385-A405 HydrophobicContact CD1-CB 3.6Å; L385-A405 HydrophobicContact CD2-CB 3.77Å; L385-A405 HydrophobicContact CG-CB 3.78Å; I386-A405 CarbonylContact O-C 3.58Å; I386-A405 WeakPolarHBondContact O-CA 3.4Å; T387-A405 HydrophobicContact CG2-CB 3.91Å; F402-A405 WeakPolarHBondContact O-CB 3.22Å; F402-A405 PolarHBondContact O-N 3.1Å
406E88.1Confident78.6Confident53 Ų5361.8 Ų61.825%0.24832%0.315CS..EExtended strand (participates in β ladder)trans-107.2128.9179.4176.6166.9-138.200110.2I386 G455 S456I386-E406 HydrophobicContact CB-CB 4.33Å; I386-E406 PolarHBondContact N-O 2.89Å; I386-E406 PolarHBondContact O-N 3.08Å; E406-G455 WeakPolarHBondContact OE1-CA 3.22Å; E406-S456 PolarHBondContact OE1-N 3.02Å; E406-S456 PolarHBondContact OE1-OG 3.5Å; E406-S456 WeakPolarHBondContact OE2-CB 3.2Å; E406-S456 PolarHBondContact OE2-OG 3.24Å
407A91.1Very high80.7Confident44 Ų4458.3 Ų58.336%0.36430%0.298SS..EExtended strand (participates in β ladder)trans-99.6113-179.100000110.8I383 L385 R409I383-A407 HydrophobicContact CG2-CB 3.81Å; L385-A407 HydrophobicContact CD1-CB 4.36Å; A407-R409 PolarHBondContact O-N 2.83Å
408L94.1Very high82.7Confident3 Ų357.6 Ų57.62%0.01630%0.295CS..EExtended strand (participates in β ladder)trans-80112.4172.5-51.6178.1000108.8C384 I386 L427 W439 I441C384-L408 HydrophobicContact CB-CB 4.18Å; C384-L408 HydrophobicContact CB-CD1 4.18Å; C384-L408 PolarHBondContact N-O 2.98Å; C384-L408 WeakPolarHBondContact O-CB 3.49Å; C384-L408 PolarHBondContact O-N 3.29Å; I386-L408 HydrophobicContact CD1-CD1 3.9Å; I386-L408 HydrophobicContact CG1-CD1 3.76Å; I386-L408 HydrophobicContact CG1-CD2 4.35Å; I386-L408 HydrophobicContact CG1-CG 3.92Å; L408-L427 HydrophobicContact CD1-CD2 3.71Å; L408-W439 HydrophobicContact CB-CD2 4.09Å; L408-W439 HydrophobicContact CB-CE3 3.99Å; L408-W439 HydrophobicContact CB-CH2 4.2Å; L408-W439 HydrophobicContact CB-CZ2 4.28Å; L408-W439 HydrophobicContact CB-CZ3 4.02Å; L408-W439 HydrophobicContact CD1-CB 4.19Å; L408-W439 HydrophobicContact CD1-CD2 4.01Å; L408-W439 HydrophobicContact CD1-CE3 4.49Å; L408-W439 HydrophobicContact CD1-CG 3.82Å; L408-W439 HydrophobicContact CD2-CD2 4.45Å; L408-W439 HydrophobicContact CD2-CE3 4.15Å; L408-W439 HydrophobicContact CG-CD2 4.41Å; L408-W439 HydrophobicContact CG-CE3 4.44Å; L408-I441 HydrophobicContact CD1-CD1 3.88Å; L408-I441 HydrophobicContact CD2-CD1 4.03Å
409R93Very high84.6Confident184 Ų18451.4 Ų51.469%0.69428%0.275SS*.  trans-113.3140.9-176.1-65.8-177.3173.5-147.9-3.1110.9I383 A407 W439I383-R409 HydrophobicContact CD1-CG 4.47Å; I383-R409 HydrophobicContact CG1-CG 4.34Å; A407-R409 PolarHBondContact O-N 2.83Å; R409-W439 VanDerWaalsContact O-CH2 3.32Å; R409-W439 WeakPolarHBondContact O-CH2 3.48Å
410G89.7Confident86.7Confident33 Ų3343.3 Ų43.334%0.3424%0.239SC..  trans154.8-26.6174.200000113.9R437G410-R437 VanDerWaalsContact C-CZ 3.4Å; G410-R437 PolarHBondContact O-NH1 2.75Å; G410-R437 PolarHBondContact O-NH2 3.31Å
411H96.4Very high88.7Confident13 Ų1339.4 Ų39.46%0.0622%0.222CC..  trans-67.2141.7171.8-78.9-71.5000111.3I415 T429 S431 D433 T435 R437H411-I415 HydrophobicContact CB-CD1 4.38Å; H411-I415 HydrophobicContact CB-CG1 4.05Å; H411-T429 PolarHBondContact CD2-OG1 2.77Å; H411-T429 PolarHBondContact NE2-OG1 3.12Å; H411-S431 WeakPolarHBondContact ND1-CB 3.49Å; H411-D433 VanDerWaalsContact CA-OD2 3.26Å; H411-D433 WeakPolarHBondContact CA-OD2 2.9Å; H411-D433 IonicContact CE1-OD1 2.7Å; H411-D433 IonicContact CG-OD2 2.74Å; H411-D433 IonicContact ND1-OD1 3.04Å; H411-D433 PolarHBondContact ND1-OD1 3.43Å; H411-D433 IonicContact ND1-OD2 3.77Å; H411-D433 PolarHBondContact ND1-OD2 2.73Å; H411-T435 PolarHBondContact CE1-O 3.41Å; H411-T435 PolarHBondContact CE1-OG1 3.4Å; H411-T435 PolarHBondContact ND1-OG1 2.93Å; H411-R437 PolarHBondContact CE1-NH1 2.65Å; H411-R437 VanDerWaalsContact CE1-NH1 3.26Å; H411-R437 PolarHBondContact ND1-NH1 3.43Å
412L96.8Very high90.3Very high158 Ų15840.6 Ų40.683%0.82723%0.23SC*.SBendtrans-99.55.6-178-58-179.9000112.6D433L412-D433 HydrophobicContact CB-CB 4.04Å; L412-D433 PolarHBondContact N-OD2 2.94Å
413G95.7Very high91.5Very high10 Ų1041.9 Ų41.910%0.10324%0.239CC..SBendtrans-157.5174.417700000111.2G382 I415 S431G382-G413 WeakPolarHBondContact CA-O 3.44Å; G413-I415 PolarHBondContact O-N 3.31Å; G413-S431 PolarHBondContact O-OG 3.01Å
414P96.5Very high93Very high26 Ų2637.4 Ų37.417%0.16921%0.208CC..  trans-39.9131.7177.4-31.327.3000114Y364 G380 L416 S431 S432 L668Y364-P414 HydrophobicContact CE2-CB 3.96Å; G380-P414 WeakPolarHBondContact O-CD 3.32Å; G380-P414 WeakPolarHBondContact O-CG 3.27Å; P414-L416 HydrophobicContact CB-CD2 4.1Å; P414-L416 PolarHBondContact O-N 2.83Å; P414-S431 WeakPolarHBondContact O-CA 3.38Å; P414-S431 VanDerWaalsContact O-CB 3.31Å; P414-S431 WeakPolarHBondContact O-CB 3.13Å; P414-S431 PolarHBondContact O-OG 2.62Å; P414-S432 WeakPolarHBondContact CD-OG 3.33Å; P414-S432 PolarHBondContact O-N 2.77Å; P414-L668 HydrophobicContact CG-CD2 4.23Å
415I98.3Very high94.1Very high0 Ų037.5 Ų37.50%021%0.208CC..EExtended strand (participates in β ladder)trans-85.7108.4171.6-59-178.3000107.4Y364 C378 L379 I383 C384 H411 G413 W417 T429 C430Y364-I415 WeakPolarHBondContact CB-O 3.32Å; C378-I415 HydrophobicContact CB-CB 3.93Å; C378-I415 HydrophobicContact CB-CG2 3.69Å; C378-I415 WeakPolarHBondContact CB-O 3.4Å; L379-I415 PolarHBondContact O-N 2.88Å; L379-I415 VanDerWaalsContact O-N 3.15Å; I383-I415 VanDerWaalsContact C-CD1 3.46Å; C384-I415 HydrophobicContact CB-CD1 3.69Å; H411-I415 HydrophobicContact CB-CD1 4.38Å; H411-I415 HydrophobicContact CB-CG1 4.05Å; G413-I415 PolarHBondContact O-N 3.31Å; I415-W417 WeakPolarHBondContact CG2-O 3.4Å; I415-T429 HydrophobicContact CG2-CG2 4.28Å; I415-C430 CarbonylContact C-O 3.56Å; I415-C430 WeakPolarHBondContact CA-O 3.27Å; I415-C430 WeakPolarHBondContact CG2-O 3.47Å
416L97.6Very high94.7Very high10 Ų1037.2 Ų37.25%0.05220%0.203CC..EExtended strand (participates in β ladder)trans-82.7-28.1-172.2-57.3178.3000112.7Y364 P414 C430 H493Y364-L416 HydrophobicContact CD1-CD2 3.82Å; Y364-L416 HydrophobicContact CE1-CD2 3.83Å; Y364-L416 HydrophobicContact CG-CD2 4.46Å; P414-L416 HydrophobicContact CB-CD2 4.1Å; P414-L416 PolarHBondContact O-N 2.83Å; L416-C430 PolarHBondContact N-O 3.45Å; L416-H493 HydrophobicContact CD1-CB 4.12Å
417W98.3Very high95.1Very high26 Ų2634.7 Ų34.710%0.09819%0.191CC..EExtended strand (participates in β ladder)trans-150.3156.6-176.3-156-99.8000112.5K365 I415 T429 C430 S495 I496 G497 N498K365-W417 HydrophobicContact CD-CD2 4.23Å; K365-W417 HydrophobicContact CD-CE3 4.06Å; K365-W417 HydrophobicContact CD-CH2 4.31Å; K365-W417 HydrophobicContact CD-CZ2 4.44Å; K365-W417 HydrophobicContact CD-CZ3 4.1Å; I415-W417 WeakPolarHBondContact CG2-O 3.4Å; W417-T429 WeakPolarHBondContact O-CA 3.5Å; W417-C430 HydrophobicContact CB-CB 4.25Å; W417-C430 PolarHBondContact N-O 2.95Å; W417-C430 PolarHBondContact O-N 2.98Å; W417-S495 WeakPolarHBondContact CB-O 3.32Å; W417-I496 HydrophobicContact CD2-CG2 4.29Å; W417-I496 HydrophobicContact CG-CG2 4.31Å; W417-G497 VanDerWaalsContact CD1-O 3.3Å; W417-N498 PolarHBondContact NE1-OD1 2.79Å
418A98.4Very high95.5Very high3 Ų332.6 Ų32.63%0.02517%0.173CC..EExtended strand (participates in β ladder)trans-146.9147167.500000112.4C378 L427 L428 T429C378-A418 WeakPolarHBondContact SG-CB 3.5Å; A418-L427 HydrophobicContact CB-CD1 4.12Å; A418-L428 CarbonylContact C-O 3.53Å; A418-L428 WeakPolarHBondContact CA-O 3.35Å; A418-T429 HydrophobicContact CB-CG2 4.2Å
419S98.3Very high95.7Very high18 Ų1832.4 Ų32.413%0.12617%0.173CC..EExtended strand (participates in β ladder)trans-139.4129.5178-178.10000110.2L428 G497 N498 F499S419-L428 PolarHBondContact N-O 3.09Å; S419-L428 PolarHBondContact O-N 2.98Å; S419-G497 WeakPolarHBondContact CB-O 3.42Å; S419-N498 WeakPolarHBondContact CB-OD1 3.22Å; S419-F499 WeakPolarHBondContact O-CE2 3.43Å; S419-F499 PolarHBondContact OG-N 2.85Å
420W98.1Very high96Very high15 Ų1523.7 Ų23.76%0.05714%0.14CC..EExtended strand (participates in β ladder)trans-82150.5173-70.193.1000111.3A367 Y368 P370 A376 I386 L427 I441A367-W420 PolarHBondContact O-NE1 3.48Å; Y368-W420 VanDerWaalsContact O-CD1 3.25Å; P370-W420 HydrophobicContact CG-CB 4.28Å; A376-W420 HydrophobicContact CB-CZ2 3.83Å; I386-W420 HydrophobicContact CD1-CH2 4.06Å; I386-W420 HydrophobicContact CD1-CZ2 3.99Å; I386-W420 HydrophobicContact CG2-CH2 4.41Å; W420-L427 HydrophobicContact CD2-CD1 3.63Å; W420-L427 HydrophobicContact CE3-CB 4.4Å; W420-L427 HydrophobicContact CE3-CD1 4.2Å; W420-L427 HydrophobicContact CG-CD1 3.8Å; W420-L427 HydrophobicContact CZ2-CD1 4.18Å; W420-L427 HydrophobicContact CZ3-CB 4.49Å; W420-I441 HydrophobicContact CH2-CB 4.44Å; W420-I441 HydrophobicContact CH2-CG1 4.05Å; W420-I441 HydrophobicContact CH2-CG2 4.12Å; W420-I441 HydrophobicContact CZ3-CB 4.05Å; W420-I441 HydrophobicContact CZ3-CG1 3.74Å; W420-I441 HydrophobicContact CZ3-CG2 4.15Å
421S96.3Very high96.4Very high0 Ų022.1 Ų22.10%012%0.123CC..  trans-71.7156.5162580000110.8P370 D423 S424 C425 L426 D503P370-S421 WeakPolarHBondContact CG-O 3.32Å; S421-D423 WeakPolarHBondContact CB-OD1 3.25Å; S421-D423 PolarHBondContact O-N 2.85Å; S421-D423 PolarHBondContact OG-OD1 2.8Å; S421-S424 PolarHBondContact O-N 3.13Å; S421-C425 PolarHBondContact OG-N 3.25Å; S421-L426 PolarHBondContact N-O 2.94Å; S421-L426 WeakPolarHBondContact OG-CA 3.38Å; S421-L426 WeakPolarHBondContact OG-CB 3.41Å; S421-L426 PolarHBondContact OG-N 3.16Å; S421-L426 PolarHBondContact OG-O 3.23Å; S421-D503 WeakPolarHBondContact CA-OD1 3.41Å; S421-D503 WeakPolarHBondContact CB-OD2 3.36Å
422T93Very high96.4Very high33 Ų3323 Ų2320%0.20213%0.132CC..THydrogen-bonded Turntrans-58.9-34.3-178.862.50000113.1S424 D503 N558T422-S424 VanDerWaalsContact C-N 3.25Å; T422-S424 PolarHBondContact O-N 3.43Å; T422-D503 VanDerWaalsContact CB-OD2 3.31Å; T422-D503 WeakPolarHBondContact CB-OD2 3.24Å; T422-D503 PolarHBondContact N-OD1 3.15Å; T422-D503 PolarHBondContact N-OD2 2.88Å; T422-D503 PolarHBondContact OG1-OD2 3.4Å; T422-N558 WeakPolarHBondContact CG2-O 3.31Å
423D89Confident96.4Very high88 Ų8817.1 Ų17.147%0.47110%0.101SC..THydrogen-bonded Turntrans-78.8-5.2177.475.7-16.9000113.9S421 C425S421-D423 WeakPolarHBondContact CB-OD1 3.25Å; S421-D423 PolarHBondContact O-N 2.85Å; S421-D423 PolarHBondContact OG-OD1 2.8Å; D423-C425 PolarHBondContact O-N 2.88Å; D423-C425 PolarHBondContact OD1-N 2.95Å; D423-C425 VanDerWaalsContact OD2-CB 3.29Å; D423-C425 WeakPolarHBondContact OD2-CB 3.35Å; D423-C425 PolarHBondContact OD2-SG 3.41Å
424S92.2Very high96.5Very high2 Ų222.3 Ų22.31%0.01412%0.117CC..SBendtrans62.615.7-176.3-49.70000115.3P370 N371 S421 T422P370-S424 VanDerWaalsContact CD-OG 3.29Å; P370-S424 WeakPolarHBondContact CD-OG 3.38Å; N371-S424 VanDerWaalsContact CG-OG 3.25Å; N371-S424 PolarHBondContact N-OG 3.22Å; N371-S424 VanDerWaalsContact ND2-CB 3.27Å; N371-S424 WeakPolarHBondContact ND2-CB 3.31Å; S421-S424 PolarHBondContact O-N 3.13Å; T422-S424 VanDerWaalsContact C-N 3.25Å; T422-S424 PolarHBondContact O-N 3.43Å
425C91.8Very high96.5Very high41 Ų4121.8 Ų21.828%0.27711%0.114SC..SBendtrans-94.4-19.1179.7-60.90000112.9S421 D423 I441S421-C425 PolarHBondContact OG-N 3.25Å; D423-C425 PolarHBondContact O-N 2.88Å; D423-C425 PolarHBondContact OD1-N 2.95Å; D423-C425 VanDerWaalsContact OD2-CB 3.29Å; D423-C425 WeakPolarHBondContact OD2-CB 3.35Å; D423-C425 PolarHBondContact OD2-SG 3.41Å; C425-I441 PolarHBondContact O-N 3.29Å
426L95.5Very high96.5Very high21 Ų2121.8 Ų21.811%0.1111%0.114CC..EExtended strand (participates in β ladder)trans-121146.3179.7-54.1172.5000110.8S421 I438 W439 R440 F499 L521S421-L426 PolarHBondContact N-O 2.94Å; S421-L426 WeakPolarHBondContact OG-CA 3.38Å; S421-L426 WeakPolarHBondContact OG-CB 3.41Å; S421-L426 PolarHBondContact OG-N 3.16Å; S421-L426 PolarHBondContact OG-O 3.23Å; L426-I438 HydrophobicContact CB-CG2 4.17Å; L426-I438 HydrophobicContact CD1-CG2 4.37Å; L426-I438 HydrophobicContact CD2-CG2 4.08Å; L426-I438 HydrophobicContact CG-CG2 4.45Å; L426-W439 VanDerWaalsContact CA-O 3.24Å; L426-W439 WeakPolarHBondContact CA-O 3.43Å; L426-R440 HydrophobicContact CD2-CB 4.33Å; L426-F499 HydrophobicContact CB-CE2 4.3Å; L426-F499 HydrophobicContact CB-CZ 3.78Å; L426-F499 HydrophobicContact CD1-CE1 4.34Å; L426-F499 HydrophobicContact CD1-CZ 4.3Å; L426-L521 HydrophobicContact CD1-CD1 3.52Å; L426-L521 HydrophobicContact CD2-CD1 3.95Å; L426-L521 HydrophobicContact CG-CD1 4.41Å
427L97.7Very high96.6Very high0 Ų022.5 Ų22.50%012%0.115CC..EExtended strand (participates in β ladder)trans-125129.9169.6-17570.5000108.5A376 I386 L408 A418 W420 T429 I438 W439 I441A376-L427 HydrophobicContact CB-CD1 4.17Å; A376-L427 HydrophobicContact CB-CD2 4Å; I386-L427 HydrophobicContact CD1-CD2 3.64Å; L408-L427 HydrophobicContact CD1-CD2 3.71Å; A418-L427 HydrophobicContact CB-CD1 4.12Å; W420-L427 HydrophobicContact CD2-CD1 3.63Å; W420-L427 HydrophobicContact CE3-CB 4.4Å; W420-L427 HydrophobicContact CE3-CD1 4.2Å; W420-L427 HydrophobicContact CG-CD1 3.8Å; W420-L427 HydrophobicContact CZ2-CD1 4.18Å; W420-L427 HydrophobicContact CZ3-CB 4.49Å; L427-T429 HydrophobicContact CD2-CG2 3.99Å; L427-T429 HydrophobicContact CG-CG2 4.16Å; L427-I438 CarbonylContact O-C 3.51Å; L427-I438 VanDerWaalsContact O-CA 3.32Å; L427-I438 WeakPolarHBondContact O-CA 3.35Å; L427-W439 HydrophobicContact CB-CB 4.41Å; L427-W439 PolarHBondContact N-O 2.78Å; L427-W439 VanDerWaalsContact O-CD1 3.23Å; L427-W439 PolarHBondContact O-N 2.92Å; L427-I441 HydrophobicContact CB-CD1 4.25Å; L427-I441 HydrophobicContact CB-CG1 4Å
428L98.7Very high96.5Very high0 Ų021.2 Ų21.20%011%0.111CC..EExtended strand (participates in β ladder)trans-96.7131.1167.7174.765.6000108.2A418 S419 A436 R437 I438 F462 G497 F499 V506 L508A418-L428 CarbonylContact C-O 3.53Å; A418-L428 WeakPolarHBondContact CA-O 3.35Å; S419-L428 PolarHBondContact N-O 3.09Å; S419-L428 PolarHBondContact O-N 2.98Å; L428-A436 HydrophobicContact CD1-CB 4.06Å; L428-R437 CarbonylContact C-O 3.56Å; L428-R437 WeakPolarHBondContact CA-O 3.22Å; L428-I438 HydrophobicContact CD1-CG1 3.83Å; L428-F462 HydrophobicContact CD1-CE2 4.41Å; L428-G497 VanDerWaalsContact CD2-C 3.43Å; L428-F499 HydrophobicContact CB-CD2 4.14Å; L428-F499 HydrophobicContact CB-CE2 3.6Å; L428-F499 HydrophobicContact CB-CZ 4.09Å; L428-V506 HydrophobicContact CD1-CG1 4.34Å; L428-V506 HydrophobicContact CD2-CB 4.5Å; L428-V506 HydrophobicContact CD2-CG1 3.4Å; L428-V506 VanDerWaalsContact CD2-CG1 3.4Å; L428-V506 HydrophobicContact CD2-CG2 4.33Å; L428-L508 HydrophobicContact CD1-CD2 4.38Å; L428-L508 HydrophobicContact CD2-CD2 4.17Å
429T98.8Very high96.4Very high0 Ų021.3 Ų21.30%011%0.11CC..EExtended strand (participates in β ladder)trans-122.6143.9171.960.50000110.6C384 H411 I415 W417 A418 L427 A436 R437 W439C384-T429 HydrophobicContact CB-CG2 4.23Å; H411-T429 PolarHBondContact CD2-OG1 2.77Å; H411-T429 PolarHBondContact NE2-OG1 3.12Å; I415-T429 HydrophobicContact CG2-CG2 4.28Å; W417-T429 WeakPolarHBondContact O-CA 3.5Å; A418-T429 HydrophobicContact CB-CG2 4.2Å; L427-T429 HydrophobicContact CD2-CG2 3.99Å; L427-T429 HydrophobicContact CG-CG2 4.16Å; T429-A436 CarbonylContact O-C 3.55Å; T429-A436 WeakPolarHBondContact O-CA 3.19Å; T429-A436 WeakPolarHBondContact O-CB 3.46Å; T429-R437 PolarHBondContact N-O 2.82Å; T429-R437 PolarHBondContact O-N 2.86Å; T429-W439 PolarHBondContact OG1-NE1 3.43Å
430C98.3Very high96.1Very high0 Ų023.9 Ų23.90%012%0.117CC..EExtended strand (participates in β ladder)trans-125145.1178.7-57.10000110.3I415 L416 W417 I494 G497I415-C430 CarbonylContact C-O 3.56Å; I415-C430 WeakPolarHBondContact CA-O 3.27Å; I415-C430 WeakPolarHBondContact CG2-O 3.47Å; L416-C430 PolarHBondContact N-O 3.45Å; W417-C430 HydrophobicContact CB-CB 4.25Å; W417-C430 PolarHBondContact N-O 2.95Å; W417-C430 PolarHBondContact O-N 2.98Å; C430-I494 HydrophobicContact CB-CB 4.12Å; C430-I494 HydrophobicContact CB-CG2 3.78Å; C430-I494 VanDerWaalsContact CB-O 3.3Å; C430-I494 WeakPolarHBondContact CB-O 3.39Å; C430-G497 VanDerWaalsContact SG-CA 3.51Å; C430-G497 PolarHBondContact SG-N 2.89Å; C430-G497 VanDerWaalsContact SG-N 3.39Å
431S98.4Very high95.6Very high0 Ų023.5 Ų23.50%012%0.116CC..EExtended strand (participates in β ladder)trans-140.1161.2-169.81740000113.9H411 G413 P414 D433 R434 T435 I494H411-S431 WeakPolarHBondContact ND1-CB 3.49Å; G413-S431 PolarHBondContact O-OG 3.01Å; P414-S431 WeakPolarHBondContact O-CA 3.38Å; P414-S431 VanDerWaalsContact O-CB 3.31Å; P414-S431 WeakPolarHBondContact O-CB 3.13Å; P414-S431 PolarHBondContact O-OG 2.62Å; S431-D433 VanDerWaalsContact CB-OD1 3.27Å; S431-D433 WeakPolarHBondContact CB-OD1 3.36Å; S431-D433 PolarHBondContact O-N 3.44Å; S431-D433 PolarHBondContact OG-N 3.47Å; S431-D433 VanDerWaalsContact OG-N 3.1Å; S431-D433 PolarHBondContact OG-OD1 3.41Å; S431-R434 PolarHBondContact O-N 3.44Å; S431-T435 PolarHBondContact N-O 2.99Å; S431-T435 VanDerWaalsContact N-O 3.17Å; S431-I494 PolarHBondContact O-N 2.69Å
432S97Very high94.5Very high33 Ų3326.4 Ų26.423%0.23113%0.132CC..THydrogen-bonded Turntrans-64.3-15167.872.90000113.8P414 R434P414-S432 WeakPolarHBondContact CD-OG 3.33Å; P414-S432 PolarHBondContact O-N 2.77Å; S432-R434 PolarHBondContact O-N 3.47Å; S432-R434 VanDerWaalsContact O-N 3.12Å
433D96.8Very high93.1Very high33 Ų3326.1 Ų26.118%0.17613%0.13CC..THydrogen-bonded Turntrans-71.84.8173.774.54.1000114.1H411 L412 S431 T435 R437H411-D433 VanDerWaalsContact CA-OD2 3.26Å; H411-D433 WeakPolarHBondContact CA-OD2 2.9Å; H411-D433 IonicContact CE1-OD1 2.7Å; H411-D433 IonicContact CG-OD2 2.74Å; H411-D433 IonicContact ND1-OD1 3.04Å; H411-D433 PolarHBondContact ND1-OD1 3.43Å; H411-D433 IonicContact ND1-OD2 3.77Å; H411-D433 PolarHBondContact ND1-OD2 2.73Å; L412-D433 HydrophobicContact CB-CB 4.04Å; L412-D433 PolarHBondContact N-OD2 2.94Å; S431-D433 VanDerWaalsContact CB-OD1 3.27Å; S431-D433 WeakPolarHBondContact CB-OD1 3.36Å; S431-D433 PolarHBondContact O-N 3.44Å; S431-D433 PolarHBondContact OG-N 3.47Å; S431-D433 VanDerWaalsContact OG-N 3.1Å; S431-D433 PolarHBondContact OG-OD1 3.41Å; D433-T435 VanDerWaalsContact CG-OG1 3.23Å; D433-T435 PolarHBondContact O-N 3.2Å; D433-T435 WeakPolarHBondContact OD1-CA 3.49Å; D433-T435 WeakPolarHBondContact OD1-CB 3.28Å; D433-T435 PolarHBondContact OD1-N 2.97Å; D433-T435 PolarHBondContact OD1-OG1 3.47Å; D433-T435 PolarHBondContact OD2-OG1 3.4Å; D433-R437 IonicContact OD2-NH1 3.69Å; D433-R437 PolarHBondContact OD2-NH1 3.34Å
434R97.3Very high91.6Very high120 Ų12029.5 Ų29.545%0.45314%0.14SC..SBendtrans65.825.2-179.4-47.7-172.2-72-163.3-7.9113.4S431 S432 F490 E491 D492S431-R434 PolarHBondContact O-N 3.44Å; S432-R434 PolarHBondContact O-N 3.47Å; S432-R434 VanDerWaalsContact O-N 3.12Å; R434-F490 HydrophobicContact CB-CB 4.29Å; R434-F490 WeakPolarHBondContact CD-O 3.41Å; R434-F490 WeakPolarHBondContact O-CD2 3.11Å; R434-E491 PolarHBondContact NH1-O 3.2Å; R434-D492 WeakPolarHBondContact CG-O 3.5Å
435T97.7Very high89.5Confident15 Ų1532.4 Ų32.49%0.09217%0.171CC..  trans-125.6155.7173.575.40000112H411 S431 D433 R437 F462 D463H411-T435 PolarHBondContact CE1-O 3.41Å; H411-T435 PolarHBondContact CE1-OG1 3.4Å; H411-T435 PolarHBondContact ND1-OG1 2.93Å; S431-T435 PolarHBondContact N-O 2.99Å; S431-T435 VanDerWaalsContact N-O 3.17Å; D433-T435 VanDerWaalsContact CG-OG1 3.23Å; D433-T435 PolarHBondContact O-N 3.2Å; D433-T435 WeakPolarHBondContact OD1-CA 3.49Å; D433-T435 WeakPolarHBondContact OD1-CB 3.28Å; D433-T435 PolarHBondContact OD1-N 2.97Å; D433-T435 PolarHBondContact OD1-OG1 3.47Å; D433-T435 PolarHBondContact OD2-OG1 3.4Å; T435-R437 PolarHBondContact OG1-NH1 2.86Å; T435-F462 CarbonylContact C-O 3.59Å; T435-F462 WeakPolarHBondContact CA-O 3.36Å; T435-F462 WeakPolarHBondContact CB-O 3.29Å; T435-D463 HydrophobicContact CG2-CB 3.96Å
436A98.3Very high87.3Confident0 Ų037.9 Ų37.90%019%0.19CC..EExtended strand (participates in β ladder)trans-120.8149.3164.100000109.5L428 T429 I461 F462 I494 L508L428-A436 HydrophobicContact CD1-CB 4.06Å; T429-A436 CarbonylContact O-C 3.55Å; T429-A436 WeakPolarHBondContact O-CA 3.19Å; T429-A436 WeakPolarHBondContact O-CB 3.46Å; A436-I461 CarbonylContact O-C 3.59Å; A436-I461 WeakPolarHBondContact O-CA 3.15Å; A436-F462 HydrophobicContact CB-CB 4.09Å; A436-F462 HydrophobicContact CB-CD2 4.18Å; A436-F462 HydrophobicContact CB-CG 4.44Å; A436-F462 PolarHBondContact N-O 3.22Å; A436-F462 PolarHBondContact O-N 3.03Å; A436-I494 HydrophobicContact CB-CD1 4.05Å; A436-L508 HydrophobicContact CB-CD1 3.97Å; A436-L508 HydrophobicContact CB-CD2 3.78Å
437R98.1Very high84.9Confident24 Ų2441.4 Ų41.49%0.09121%0.209CC..EExtended strand (participates in β ladder)trans-130.2135.3-178.4-70-173.9167.587.7-5.3110.6G410 H411 L428 T429 D433 T435 W439 T458 L460 I461G410-R437 VanDerWaalsContact C-CZ 3.4Å; G410-R437 PolarHBondContact O-NH1 2.75Å; G410-R437 PolarHBondContact O-NH2 3.31Å; H411-R437 PolarHBondContact CE1-NH1 2.65Å; H411-R437 VanDerWaalsContact CE1-NH1 3.26Å; H411-R437 PolarHBondContact ND1-NH1 3.43Å; L428-R437 CarbonylContact C-O 3.56Å; L428-R437 WeakPolarHBondContact CA-O 3.22Å; T429-R437 PolarHBondContact N-O 2.82Å; T429-R437 PolarHBondContact O-N 2.86Å; D433-R437 IonicContact OD2-NH1 3.69Å; D433-R437 PolarHBondContact OD2-NH1 3.34Å; T435-R437 PolarHBondContact OG1-NH1 2.86Å; R437-W439 HydrophobicContact CB-CZ2 3.78Å; R437-W439 HydrophobicContact CG-CZ2 4.23Å; R437-T458 HydrophobicContact CB-CG2 4.26Å; R437-T458 HydrophobicContact CG-CG2 4.28Å; R437-L460 CarbonylContact C-O 3.54Å; R437-L460 WeakPolarHBondContact CA-O 3.44Å; R437-I461 HydrophobicContact CG-CG1 4.2Å; R437-I461 HydrophobicContact CG-CG2 4.33Å
438I97.8Very high82.4Confident0 Ų050.5 Ų50.50%025%0.249CC..EExtended strand (participates in β ladder)trans-97.6126.1165.5-65.5173.3000107.8L426 L427 L428 Q459 L460 F462 F499 V506 Y519 L521L426-I438 HydrophobicContact CB-CG2 4.17Å; L426-I438 HydrophobicContact CD1-CG2 4.37Å; L426-I438 HydrophobicContact CD2-CG2 4.08Å; L426-I438 HydrophobicContact CG-CG2 4.45Å; L427-I438 CarbonylContact O-C 3.51Å; L427-I438 VanDerWaalsContact O-CA 3.32Å; L427-I438 WeakPolarHBondContact O-CA 3.35Å; L428-I438 HydrophobicContact CD1-CG1 3.83Å; I438-Q459 PolarHBondContact O-N 3.25Å; I438-L460 HydrophobicContact CB-CB 4.16Å; I438-L460 HydrophobicContact CD1-CD2 4.11Å; I438-L460 PolarHBondContact N-O 3.18Å; I438-L460 PolarHBondContact O-N 3.04Å; I438-F462 HydrophobicContact CD1-CE2 3.73Å; I438-F462 HydrophobicContact CD1-CZ 4.09Å; I438-F462 HydrophobicContact CG1-CE2 3.92Å; I438-F499 HydrophobicContact CD1-CE1 4.2Å; I438-F499 HydrophobicContact CD1-CZ 4.27Å; I438-F499 HydrophobicContact CG1-CZ 4.27Å; I438-F499 HydrophobicContact CG2-CZ 4.32Å; I438-V506 HydrophobicContact CD1-CG2 4.25Å; I438-Y519 HydrophobicContact CD1-CD2 4.11Å; I438-Y519 HydrophobicContact CD1-CE2 4.34Å; I438-Y519 HydrophobicContact CD1-CG 4.45Å; I438-L521 HydrophobicContact CG2-CD1 4.35Å
439W95.4Very high79.8Confident4 Ų457.8 Ų57.82%0.01529%0.288CS..EExtended strand (participates in β ladder)trans-107.3139.9176.7-47.586.8000108.8L408 R409 L426 L427 T429 R437 I441 V457 T458L408-W439 HydrophobicContact CB-CD2 4.09Å; L408-W439 HydrophobicContact CB-CE3 3.99Å; L408-W439 HydrophobicContact CB-CH2 4.2Å; L408-W439 HydrophobicContact CB-CZ2 4.28Å; L408-W439 HydrophobicContact CB-CZ3 4.02Å; L408-W439 HydrophobicContact CD1-CB 4.19Å; L408-W439 HydrophobicContact CD1-CD2 4.01Å; L408-W439 HydrophobicContact CD1-CE3 4.49Å; L408-W439 HydrophobicContact CD1-CG 3.82Å; L408-W439 HydrophobicContact CD2-CD2 4.45Å; L408-W439 HydrophobicContact CD2-CE3 4.15Å; L408-W439 HydrophobicContact CG-CD2 4.41Å; L408-W439 HydrophobicContact CG-CE3 4.44Å; R409-W439 VanDerWaalsContact O-CH2 3.32Å; R409-W439 WeakPolarHBondContact O-CH2 3.48Å; L426-W439 VanDerWaalsContact CA-O 3.24Å; L426-W439 WeakPolarHBondContact CA-O 3.43Å; L427-W439 HydrophobicContact CB-CB 4.41Å; L427-W439 PolarHBondContact N-O 2.78Å; L427-W439 VanDerWaalsContact O-CD1 3.23Å; L427-W439 PolarHBondContact O-N 2.92Å; T429-W439 PolarHBondContact OG1-NE1 3.43Å; R437-W439 HydrophobicContact CB-CZ2 3.78Å; R437-W439 HydrophobicContact CG-CZ2 4.23Å; W439-I441 HydrophobicContact CB-CD1 3.88Å; W439-V457 WeakPolarHBondContact CA-O 3.38Å; W439-T458 VanDerWaalsContact CE3-OG1 3.23Å; W439-T458 WeakPolarHBondContact CH2-OG1 3.3Å; W439-T458 WeakPolarHBondContact CZ3-OG1 3.43Å
440R91.5Very high77.1Confident72 Ų7261.3 Ų61.327%0.27231%0.309SS..EExtended strand (participates in β ladder)trans-89.2123163.9-173.7170.6-170.4158.8-2.2108.3L426 S456 V457 Q459 N523L426-R440 HydrophobicContact CD2-CB 4.33Å; R440-S456 CarbonylContact O-C 3.5Å; R440-S456 WeakPolarHBondContact O-CA 3.41Å; R440-S456 WeakPolarHBondContact O-CB 3.22Å; R440-V457 PolarHBondContact N-O 3Å; R440-V457 PolarHBondContact O-N 3.45Å; R440-Q459 HydrophobicContact CB-CG 3.66Å; R440-N523 PolarHBondContact NH1-OD1 3.16Å; R440-N523 PolarHBondContact NH2-OD1 3.05Å; R440-N523 VanDerWaalsContact NH2-OD1 3.16Å
441I88.2Confident74.3Confident7 Ų767.7 Ų67.74%0.03635%0.348CS..  trans-103.8120.8-179.2-52.1-56.2000108.9I386 L408 W420 C425 L427 W439 V443 S456I386-I441 HydrophobicContact CD1-CD1 4.49Å; I386-I441 HydrophobicContact CG1-CD1 4.34Å; I386-I441 HydrophobicContact CG2-CG2 4.37Å; L408-I441 HydrophobicContact CD1-CD1 3.88Å; L408-I441 HydrophobicContact CD2-CD1 4.03Å; W420-I441 HydrophobicContact CH2-CB 4.44Å; W420-I441 HydrophobicContact CH2-CG1 4.05Å; W420-I441 HydrophobicContact CH2-CG2 4.12Å; W420-I441 HydrophobicContact CZ3-CB 4.05Å; W420-I441 HydrophobicContact CZ3-CG1 3.74Å; W420-I441 HydrophobicContact CZ3-CG2 4.15Å; C425-I441 PolarHBondContact O-N 3.29Å; L427-I441 HydrophobicContact CB-CD1 4.25Å; L427-I441 HydrophobicContact CB-CG1 4Å; W439-I441 HydrophobicContact CB-CD1 3.88Å; I441-V443 PolarHBondContact O-N 2.75Å; I441-V443 VanDerWaalsContact O-N 3.13Å; I441-S456 WeakPolarHBondContact CA-OG 3.39Å; I441-S456 WeakPolarHBondContact CD1-OG 3.48Å
442D73.7Confident71.6Confident62 Ų6271.5 Ų71.533%0.33237%0.372SS..  trans-77.2103179.1-88-0.4000110.7K444D442-K444 PolarHBondContact O-N 3.18Å
443V63.6Low69.2Low26 Ų2680 Ų8016%0.15841%0.405CS..  trans-77.4109.3174.2-173.60000109.2I441 G445 F446I441-V443 PolarHBondContact O-N 2.75Å; I441-V443 VanDerWaalsContact O-N 3.13Å; V443-G445 PolarHBondContact O-N 3.31Å; V443-F446 PolarHBondContact O-N 2.99Å
444K56.9Low67Low159 Ų15982.2 Ų82.269%0.69142%0.416SS*.THydrogen-bonded Turntrans-55.3111.4170.3-70.6-177.5-173.8157.70109.2D442D442-K444 PolarHBondContact O-N 3.18Å
445G48.1Very low65.5Low64 Ų6478.2 Ų78.266%0.6641%0.412SS*.THydrogen-bonded Turntrans131-20.3176.500000115.8V443V443-G445 PolarHBondContact O-N 3.31Å
446F46.6Very low64.7Low156 Ų15678.4 Ų78.468%0.68441%0.413SS*.THydrogen-bonded Turntrans-88.2-39.2175-94.7-87000112.7V443V443-F446 PolarHBondContact O-N 2.99Å
447N43.3Very low64.1Low94 Ų9480.3 Ų80.350%0.50343%0.425SS..  trans-11077.9-179.4-77.2-22.2000111.7N449 V450N447-N449 PolarHBondContact O-N 2.96Å; N447-V450 HydrophobicContact CB-CB 4.18Å; N447-V450 HydrophobicContact CB-CG2 3.99Å
448K46.9Very low63.8Low191 Ų19180.1 Ų80.183%0.8343%0.427SS*.THydrogen-bonded Turntrans-63.4-18167.4-85.8-172.3176.4-177.50112.9
449N43.7Very low63.4Low154 Ų15480.8 Ų80.882%0.82443%0.43SS*.THydrogen-bonded Turntrans-99-3.9-171.7-65.3-2.4000114.4N447N447-N449 PolarHBondContact O-N 2.96Å
450V41.6Very low63.3Low73 Ų7380.6 Ų80.644%0.44243%0.429SS..  trans-99.192.8175.1-177.20000107.7N447 T452N447-V450 HydrophobicContact CB-CB 4.18Å; N447-V450 HydrophobicContact CB-CG2 3.99Å; V450-T452 VanDerWaalsContact CG1-OG1 3.25Å; V450-T452 WeakPolarHBondContact CG1-OG1 3.25Å; V450-T452 PolarHBondContact O-N 3.39Å
451T39.9Very low63.5Low135 Ų13577.8 Ų77.883%0.82842%0.419SS*.  trans-74.7-12177.248.70000113K453T451-K453 PolarHBondContact O-N 3.14Å
452T41.3Very low63.9Low80 Ų8077.5 Ų77.549%0.49142%0.418SS..SBendtrans-78.6105.4172.4560000107.8V450 I454V450-T452 VanDerWaalsContact CG1-OG1 3.25Å; V450-T452 WeakPolarHBondContact CG1-OG1 3.25Å; V450-T452 PolarHBondContact O-N 3.39Å; T452-I454 PolarHBondContact O-N 3.26Å; T452-I454 WeakPolarHBondContact OG1-CD1 3.44Å
453K45.8Very low64.9Low211 Ų21175.6 Ų75.692%0.91741%0.407SS*.  trans-64.564.9168.7-167.4-172.4-176.6-172.20109.3T451 G455T451-K453 PolarHBondContact O-N 3.14Å; K453-G455 PolarHBondContact O-N 2.84Å
454I52.2Low66.4Low80 Ų8074.3 Ų74.341%0.4140%0.4SS..  trans-74.5109.3170.7-55.8170.7000102.8T452 V457T452-I454 PolarHBondContact O-N 3.26Å; T452-I454 WeakPolarHBondContact OG1-CD1 3.44Å; I454-V457 HydrophobicContact CG2-CG2 3.39Å
455G65.5Low68.2Low36 Ų3667.2 Ų67.237%0.37137%0.369SS..  trans-56.3165.417200000110.2E406 K453 V457E406-G455 WeakPolarHBondContact OE1-CA 3.22Å; K453-G455 PolarHBondContact O-N 2.84Å; G455-V457 WeakPolarHBondContact O-CG2 3.39Å; G455-V457 PolarHBondContact O-N 3.14Å; G455-V457 VanDerWaalsContact O-N 3.16Å
456S80Confident70.4Confident18 Ų1868.3 Ų68.313%0.12636%0.357CS..  trans-46.7121.6175.1-68.10000111.3E406 R440 I441E406-S456 PolarHBondContact OE1-N 3.02Å; E406-S456 PolarHBondContact OE1-OG 3.5Å; E406-S456 WeakPolarHBondContact OE2-CB 3.2Å; E406-S456 PolarHBondContact OE2-OG 3.24Å; R440-S456 CarbonylContact O-C 3.5Å; R440-S456 WeakPolarHBondContact O-CA 3.41Å; R440-S456 WeakPolarHBondContact O-CB 3.22Å; I441-S456 WeakPolarHBondContact CA-OG 3.39Å; I441-S456 WeakPolarHBondContact CD1-OG 3.48Å
457V86.2Confident72.5Confident40 Ų4063.3 Ų63.324%0.24234%0.335CS..EExtended strand (participates in β ladder)trans-110.5139.4-172.9-170.20000110W439 R440 I454 G455 Q459W439-V457 WeakPolarHBondContact CA-O 3.38Å; R440-V457 PolarHBondContact N-O 3Å; R440-V457 PolarHBondContact O-N 3.45Å; I454-V457 HydrophobicContact CG2-CG2 3.39Å; G455-V457 WeakPolarHBondContact O-CG2 3.39Å; G455-V457 PolarHBondContact O-N 3.14Å; G455-V457 VanDerWaalsContact O-N 3.16Å; V457-Q459 PolarHBondContact O-N 2.79Å
458T90.9Very high74.8Confident21 Ų2159.3 Ų59.313%0.12932%0.316CS..EExtended strand (participates in β ladder)trans-61.6124.2166.8-48.10000109.6R437 W439 I461 G474R437-T458 HydrophobicContact CB-CG2 4.26Å; R437-T458 HydrophobicContact CG-CG2 4.28Å; W439-T458 VanDerWaalsContact CE3-OG1 3.23Å; W439-T458 WeakPolarHBondContact CH2-OG1 3.3Å; W439-T458 WeakPolarHBondContact CZ3-OG1 3.43Å; T458-I461 HydrophobicContact CG2-CD1 4.3Å; T458-I461 HydrophobicContact CG2-CG1 3.73Å; T458-G474 WeakPolarHBondContact O-CA 3.38Å; T458-G474 PolarHBondContact O-N 3.43Å
459Q90.1Very high76.9Confident13 Ų1350.7 Ų50.76%0.06128%0.28CS..EExtended strand (participates in β ladder)trans-94.7-40.7175.4-68.4-61.9-5800111.6I438 R440 V457 T470 L521 N535I438-Q459 PolarHBondContact O-N 3.25Å; R440-Q459 HydrophobicContact CB-CG 3.66Å; V457-Q459 PolarHBondContact O-N 2.79Å; Q459-T470 WeakPolarHBondContact O-CB 3.36Å; Q459-T470 PolarHBondContact O-OG1 3.35Å; Q459-L521 HydrophobicContact CB-CD2 4.07Å; Q459-N535 PolarHBondContact O-ND2 3.31Å
460L93.8Very high79.1Confident0 Ų043.4 Ų43.40%024%0.241CC..EExtended strand (participates in β ladder)trans-142.6142.9-172.5-166.169.6000111R437 I438 F462 T470 L521 N535 Y537R437-L460 CarbonylContact C-O 3.54Å; R437-L460 WeakPolarHBondContact CA-O 3.44Å; I438-L460 HydrophobicContact CB-CB 4.16Å; I438-L460 HydrophobicContact CD1-CD2 4.11Å; I438-L460 PolarHBondContact N-O 3.18Å; I438-L460 PolarHBondContact O-N 3.04Å; L460-F462 HydrophobicContact CD2-CD2 4.37Å; L460-F462 HydrophobicContact CD2-CE1 4.3Å; L460-F462 HydrophobicContact CD2-CE2 3.58Å; L460-F462 HydrophobicContact CD2-CZ 3.55Å; L460-F462 HydrophobicContact CG-CE2 4.22Å; L460-T470 WeakPolarHBondContact CA-OG1 3.17Å; L460-T470 WeakPolarHBondContact CD1-OG1 3.44Å; L460-L521 HydrophobicContact CB-CD2 4.27Å; L460-N535 HydrophobicContact CD1-CB 4.08Å; L460-Y537 HydrophobicContact CD1-CD1 3.96Å; L460-Y537 HydrophobicContact CD2-CD1 3.95Å; L460-Y537 HydrophobicContact CD2-CG 4.34Å; L460-Y537 HydrophobicContact CG-CD1 4.03Å
461I95.9Very high81.2Confident14 Ų1440.3 Ų40.37%0.07222%0.222CC..EExtended strand (participates in β ladder)trans-125.3116.3177.2-54.1174.1000108.2A436 R437 T458 D463 T470 G474 K476 Y537A436-I461 CarbonylContact O-C 3.59Å; A436-I461 WeakPolarHBondContact O-CA 3.15Å; R437-I461 HydrophobicContact CG-CG1 4.2Å; R437-I461 HydrophobicContact CG-CG2 4.33Å; T458-I461 HydrophobicContact CG2-CD1 4.3Å; T458-I461 HydrophobicContact CG2-CG1 3.73Å; I461-D463 HydrophobicContact CG2-CB 4.27Å; I461-D463 PolarHBondContact O-N 3.42Å; I461-T470 HydrophobicContact CB-CG2 4.2Å; I461-T470 HydrophobicContact CD1-CG2 4.43Å; I461-T470 HydrophobicContact CG1-CG2 4.1Å; I461-G474 WeakPolarHBondContact CD1-O 3.29Å; I461-K476 HydrophobicContact CD1-CG 4.12Å; I461-Y537 VanDerWaalsContact O-CE1 3.31Å; I461-Y537 WeakPolarHBondContact O-CE1 3.27Å
462F97Very high83.1Confident0 Ų034.7 Ų34.70%019%0.187CC..EExtended strand (participates in β ladder)trans-86.9100.5169.6-60.5-101.6000108.3L428 T435 A436 I438 L460 F490 V506 L508 Y517 Y537L428-F462 HydrophobicContact CD1-CE2 4.41Å; T435-F462 CarbonylContact C-O 3.59Å; T435-F462 WeakPolarHBondContact CA-O 3.36Å; T435-F462 WeakPolarHBondContact CB-O 3.29Å; A436-F462 HydrophobicContact CB-CB 4.09Å; A436-F462 HydrophobicContact CB-CD2 4.18Å; A436-F462 HydrophobicContact CB-CG 4.44Å; A436-F462 PolarHBondContact N-O 3.22Å; A436-F462 PolarHBondContact O-N 3.03Å; I438-F462 HydrophobicContact CD1-CE2 3.73Å; I438-F462 HydrophobicContact CD1-CZ 4.09Å; I438-F462 HydrophobicContact CG1-CE2 3.92Å; L460-F462 HydrophobicContact CD2-CD2 4.37Å; L460-F462 HydrophobicContact CD2-CE1 4.3Å; L460-F462 HydrophobicContact CD2-CE2 3.58Å; L460-F462 HydrophobicContact CD2-CZ 3.55Å; L460-F462 HydrophobicContact CG-CE2 4.22Å; F462-F490 HydrophobicContact CB-CE2 4.43Å; F462-V506 HydrophobicContact CZ-CB 4.47Å; F462-V506 HydrophobicContact CZ-CG1 4.42Å; F462-L508 HydrophobicContact CB-CD1 3.73Å; F462-L508 HydrophobicContact CD1-CD1 3.71Å; F462-L508 HydrophobicContact CD2-CD1 4.4Å; F462-L508 HydrophobicContact CE1-CD1 4.4Å; F462-L508 HydrophobicContact CG-CD1 3.71Å; F462-Y517 HydrophobicContact CD1-CD1 4.4Å; F462-Y517 HydrophobicContact CD1-CD2 4.4Å; F462-Y517 HydrophobicContact CD1-CG 4.26Å; F462-Y517 HydrophobicContact CE1-CD1 4.25Å; F462-Y517 HydrophobicContact CE1-CD2 4.25Å; F462-Y517 AromaticContact CE1-CG 3.87Å; F462-Y517 HydrophobicContact CE1-CG 3.87Å; F462-Y537 HydrophobicContact CB-CE1 4.43Å; F462-Y537 AromaticContact CD1-CD1 3.89Å; F462-Y537 HydrophobicContact CD1-CD1 3.89Å; F462-Y537 AromaticContact CD1-CD2 3.55Å; F462-Y537 HydrophobicContact CD1-CD2 3.55Å; F462-Y537 HydrophobicContact CD1-CE1 4Å; F462-Y537 AromaticContact CD1-CE2 3.68Å; F462-Y537 HydrophobicContact CD1-CE2 3.68Å; F462-Y537 AromaticContact CD1-CG 3.64Å; F462-Y537 HydrophobicContact CD1-CG 3.64Å; F462-Y537 AromaticContact CD1-CZ 3.9Å; F462-Y537 HydrophobicContact CE1-CD1 4.01Å; F462-Y537 AromaticContact CE1-CD2 3.67Å; F462-Y537 HydrophobicContact CE1-CD2 3.67Å; F462-Y537 HydrophobicContact CE1-CE2 4.28Å; F462-Y537 AromaticContact CE1-CG 3.5Å; F462-Y537 HydrophobicContact CE1-CG 3.5Å; F462-Y537 VanDerWaalsContact CE1-CG 3.5Å; F462-Y537 HydrophobicContact CG-CD1 4.36Å; F462-Y537 HydrophobicContact CG-CE1 4.24Å; F462-Y537 HydrophobicContact CZ-CG 4.29Å
463D94.5Very high85Confident22 Ų2236.1 Ų36.112%0.11818%0.184CC..  trans-121.9-6.6177.570.7-24.1000112.9T435 I461 K476 H487 P489 Y537T435-D463 HydrophobicContact CG2-CB 3.96Å; I461-D463 HydrophobicContact CG2-CB 4.27Å; I461-D463 PolarHBondContact O-N 3.42Å; D463-K476 WeakPolarHBondContact OD2-CE 3.42Å; D463-K476 IonicContact OD2-NZ 3.15Å; D463-K476 PolarHBondContact OD2-NZ 2.81Å; D463-H487 IonicContact OD1-NE2 3.4Å; D463-H487 IonicContact OD2-CD2 3.62Å; D463-H487 IonicContact OD2-NE2 3.94Å; D463-H487 PolarHBondContact OD2-NE2 3.4Å; D463-P489 WeakPolarHBondContact O-CA 3.26Å; D463-Y537 PolarHBondContact N-OH 2.96Å
464S94.4Very high86.7Confident0 Ų026.5 Ų26.50%015%0.145CC..BIsolated β-bridgetrans-135.3139.7-177-171.90000111.1H466 Y485 V488 Y537S464-H466 PolarHBondContact O-N 3.3Å; S464-Y485 WeakPolarHBondContact CB-OH 3.49Å; S464-Y485 PolarHBondContact OG-OH 3Å; S464-V488 CarbonylContact C-O 3.52Å; S464-V488 VanDerWaalsContact CA-O 3.22Å; S464-V488 WeakPolarHBondContact CA-O 3.33Å; S464-V488 PolarHBondContact OG-N 2.83Å; S464-V488 PolarHBondContact OG-O 3.46Å; S464-V488 VanDerWaalsContact OG-O 3.09Å; S464-Y537 PolarHBondContact N-OH 3.13Å; S464-Y537 VanDerWaalsContact N-OH 3.1Å; S464-Y537 WeakPolarHBondContact O-CE2 3.31Å; S464-Y537 PolarHBondContact O-OH 2.78Å
465I95.1Very high88.3Confident9 Ų928.5 Ų28.55%0.04615%0.153CC..SBendtrans-60.9-43.8-169.3-70174.7000112.4V488 F490 Y517 L539I465-V488 HydrophobicContact CD1-CG1 4.09Å; I465-V488 PolarHBondContact N-O 2.93Å; I465-F490 HydrophobicContact CG1-CD1 3.89Å; I465-F490 HydrophobicContact CG1-CE1 4.13Å; I465-F490 HydrophobicContact CG1-CG 4.16Å; I465-Y517 WeakPolarHBondContact O-CE1 3.3Å; I465-Y517 PolarHBondContact O-OH 3.48Å; I465-L539 HydrophobicContact CG2-CD2 4.2Å
466H93.3Very high89.3Confident88 Ų8832.3 Ų32.341%0.40716%0.159SC..SBendtrans-93.4-40.8-168.3-59.6-60.9000115S464 Y485 L539S464-H466 PolarHBondContact O-N 3.3Å; H466-Y485 HydrophobicContact CB-CE2 3.93Å; H466-L539 WeakPolarHBondContact O-CB 3.43Å; H466-L539 PolarHBondContact O-N 3.16Å
467K91.4Very high89.5Confident51 Ų5133.4 Ų33.422%0.22217%0.165CC..EExtended strand (participates in β ladder)trans-164.2156.2-178.559.6176.7-179.6178.70111L479 T483 Y485 Y537K467-L479 HydrophobicContact CD-CD1 4.26Å; K467-T483 PolarHBondContact NZ-OG1 3.45Å; K467-Y485 HydrophobicContact CD-CD2 4.2Å; K467-Y485 HydrophobicContact CD-CE2 4.33Å; K467-Y485 HydrophobicContact CD-CG 4.29Å; K467-Y485 VanDerWaalsContact CE-CB 3.48Å; K467-Y485 VanDerWaalsContact CE-CD1 3.49Å; K467-Y485 HydrophobicContact CG-CD1 4.27Å; K467-Y485 HydrophobicContact CG-CD2 4Å; K467-Y485 HydrophobicContact CG-CE1 3.88Å; K467-Y485 HydrophobicContact CG-CE2 3.63Å; K467-Y485 HydrophobicContact CG-CG 4.3Å; K467-Y485 PolarHBondContact O-OH 2.91Å; K467-Y537 VanDerWaalsContact CA-O 3.3Å; K467-Y537 WeakPolarHBondContact CA-O 3.49Å; K467-Y537 WeakPolarHBondContact CB-O 3.39Å
468G91.3Very high88.8Confident10 Ų1038 Ų3810%0.10319%0.188CC..EExtended strand (participates in β ladder)trans-161.5164.8172.900000110.4S536 Y537G468-S536 WeakPolarHBondContact O-CA 3.14Å; G468-Y537 VanDerWaalsContact N-CZ 3.29Å; G468-Y537 PolarHBondContact N-O 2.96Å; G468-Y537 WeakPolarHBondContact O-CD1 3.33Å; G468-Y537 PolarHBondContact O-N 3.43Å
469A90.9Very high87.7Confident9 Ų941.1 Ų41.17%0.07420%0.203CC..EExtended strand (participates in β ladder)trans-146.9148.4179.100000111.2V477 L479 A533 N535A469-V477 PolarHBondContact O-N 3.3Å; A469-L479 HydrophobicContact CB-CD1 4.29Å; A469-L479 HydrophobicContact CB-CD2 3.87Å; A469-L479 HydrophobicContact CB-CG 4.09Å; A469-A533 HydrophobicContact CB-CB 4.04Å; A469-N535 CarbonylContact C-O 3.48Å; A469-N535 WeakPolarHBondContact CA-O 3.28Å; A469-N535 WeakPolarHBondContact CB-O 3.32Å
470T89.9Confident86.1Confident1 Ų149.1 Ų49.11%0.00624%0.238CC..EExtended strand (participates in β ladder)trans-132.5156.4177.845.10000109.7Q459 L460 I461 E475 N534 N535Q459-T470 WeakPolarHBondContact O-CB 3.36Å; Q459-T470 PolarHBondContact O-OG1 3.35Å; L460-T470 WeakPolarHBondContact CA-OG1 3.17Å; L460-T470 WeakPolarHBondContact CD1-OG1 3.44Å; I461-T470 HydrophobicContact CB-CG2 4.2Å; I461-T470 HydrophobicContact CD1-CG2 4.43Å; I461-T470 HydrophobicContact CG1-CG2 4.1Å; T470-E475 CarbonylContact C-O 3.59Å; T470-E475 WeakPolarHBondContact CA-O 3.15Å; T470-E475 WeakPolarHBondContact CB-O 3.46Å; T470-N534 PolarHBondContact O-N 2.66Å; T470-N535 PolarHBondContact N-O 3.02Å; T470-N535 PolarHBondContact O-N 2.84Å; T470-N535 VanDerWaalsContact O-N 3.11Å; T470-N535 WeakPolarHBondContact OG1-CB 3.19Å
471N85.3Confident84.2Confident8 Ų858 Ų584%0.04328%0.277CS..  trans-81.9177168.770.511.7000110.4Y473 G474 E475 V477 K530 F532 N535N471-Y473 PolarHBondContact O-N 2.92Å; N471-Y473 WeakPolarHBondContact OD1-CA 3.41Å; N471-Y473 WeakPolarHBondContact OD1-CB 3.34Å; N471-Y473 PolarHBondContact OD1-N 2.84Å; N471-G474 PolarHBondContact O-N 3.34Å; N471-G474 VanDerWaalsContact O-N 3.09Å; N471-G474 PolarHBondContact OD1-N 3.25Å; N471-G474 VanDerWaalsContact OD1-N 3.13Å; N471-E475 PolarHBondContact N-O 3.28Å; N471-E475 PolarHBondContact ND2-OE2 2.79Å; N471-E475 WeakPolarHBondContact OD1-CB 3.41Å; N471-E475 PolarHBondContact OD1-N 3.09Å; N471-E475 PolarHBondContact OD1-O 2.66Å; N471-V477 HydrophobicContact CB-CG2 3.78Å; N471-K530 WeakPolarHBondContact CB-O 3.44Å; N471-F532 WeakPolarHBondContact CA-O 3.46Å; N471-F532 WeakPolarHBondContact CB-O 3.34Å; N471-N535 PolarHBondContact O-ND2 3.21Å
472D81.1Confident82.1Confident17 Ų1768 Ų689%0.09132%0.32CS..THydrogen-bonded Turntrans-74.3-5.2-179-65-32.8000113.2S522 N524 K530 N534 N535D472-S522 VanDerWaalsContact CG-OG 3.24Å; D472-S522 PolarHBondContact OD1-OG 3Å; D472-S522 PolarHBondContact OD2-OG 3.03Å; D472-S522 VanDerWaalsContact OD2-OG 3.1Å; D472-N524 PolarHBondContact OD2-ND2 3.22Å; D472-K530 HydrophobicContact CB-CB 3.88Å; D472-K530 HydrophobicContact CB-CD 4.42Å; D472-K530 HydrophobicContact CB-CG 3.95Å; D472-K530 PolarHBondContact N-O 3.28Å; D472-K530 WeakPolarHBondContact OD2-CA 3.41Å; D472-N534 PolarHBondContact OD2-ND2 2.58Å; D472-N535 PolarHBondContact OD1-ND2 2.95Å
473Y79.9Confident80Confident111 Ų11172 Ų7244%0.43534%0.344SS..THydrogen-bonded Turntrans-91.5-1.9171-56-70.3000112.6N471 K530N471-Y473 PolarHBondContact O-N 2.92Å; N471-Y473 WeakPolarHBondContact OD1-CA 3.41Å; N471-Y473 WeakPolarHBondContact OD1-CB 3.34Å; N471-Y473 PolarHBondContact OD1-N 2.84Å; Y473-K530 HydrophobicContact CD2-CB 4.47Å; Y473-K530 HydrophobicContact CE1-CD 4.38Å; Y473-K530 HydrophobicContact CE2-CB 3.71Å
474G81.9Confident78.2Confident9 Ų978.1 Ų78.19%0.09338%0.383CS..SBendtrans83.68.6-179.300000114.8T458 I461 N471T458-G474 WeakPolarHBondContact O-CA 3.38Å; T458-G474 PolarHBondContact O-N 3.43Å; I461-G474 WeakPolarHBondContact CD1-O 3.29Å; N471-G474 PolarHBondContact O-N 3.34Å; N471-G474 VanDerWaalsContact O-N 3.09Å; N471-G474 PolarHBondContact OD1-N 3.25Å; N471-G474 VanDerWaalsContact OD1-N 3.13Å
475E86.2Confident76.5Confident122 Ų12281.5 Ų81.557%0.5740%0.396SS*.  trans-85.5143.6177.8-53.6173.7151.400110.5T470 N471T470-E475 CarbonylContact C-O 3.59Å; T470-E475 WeakPolarHBondContact CA-O 3.15Å; T470-E475 WeakPolarHBondContact CB-O 3.46Å; N471-E475 PolarHBondContact N-O 3.28Å; N471-E475 PolarHBondContact ND2-OE2 2.79Å; N471-E475 WeakPolarHBondContact OD1-CB 3.41Å; N471-E475 PolarHBondContact OD1-N 3.09Å; N471-E475 PolarHBondContact OD1-O 2.66Å
476K85.7Confident75.4Confident116 Ų11691 Ų9150%0.50443%0.431SS..BIsolated β-bridgetrans-68.6132.8179.4-59.6-178.8-177.4-1750110.4I461 D463I461-K476 HydrophobicContact CD1-CG 4.12Å; D463-K476 WeakPolarHBondContact OD2-CE 3.42Å; D463-K476 IonicContact OD2-NZ 3.15Å; D463-K476 PolarHBondContact OD2-NZ 2.81Å
477V83.8Confident75Confident41 Ų4191.9 Ų91.925%0.24844%0.435CS..  trans-114.4125.7176.8-175.50000110.2A469 N471 L479 A533A469-V477 PolarHBondContact O-N 3.3Å; N471-V477 HydrophobicContact CB-CG2 3.78Å; V477-L479 PolarHBondContact O-N 2.78Å; V477-A533 HydrophobicContact CB-CB 3.93Å; V477-A533 HydrophobicContact CG1-CB 3.8Å; V477-A533 HydrophobicContact CG2-CB 4.4Å
478N72.9Confident75.1Confident136 Ų13692.1 Ų92.173%0.72744%0.441SS*.  trans-69.6119172.4-80.4-29.8000110.2K480N478-K480 HydrophobicContact CB-CG 4.33Å; N478-K480 PolarHBondContact O-N 2.83Å
479L66.6Low75.2Confident86 Ų8694.8 Ų94.845%0.4546%0.456SS..  trans-70.372.5173-66170.4000110.2K467 A469 V477 K481 A533K467-L479 HydrophobicContact CD-CD1 4.26Å; A469-L479 HydrophobicContact CB-CD1 4.29Å; A469-L479 HydrophobicContact CB-CD2 3.87Å; A469-L479 HydrophobicContact CB-CG 4.09Å; V477-L479 PolarHBondContact O-N 2.78Å; L479-K481 PolarHBondContact O-N 3.01Å; L479-A533 HydrophobicContact CD2-CB 4.32Å
480K56.7Low75.4Confident182 Ų18294.5 Ų94.579%0.79145%0.453SS*.  trans-7486.4175.4-71.1-174.7178.4-178.70109.6N478N478-K480 HydrophobicContact CB-CG 4.33Å; N478-K480 PolarHBondContact O-N 2.83Å
481K54.5Low75.5Confident187 Ų187100.8 Ų100.881%0.81348%0.483SS*.SBendtrans-171.8112.2163.3-101.1148.7-171.2-172.50111.3L479 T483L479-K481 PolarHBondContact O-N 3.01Å; K481-T483 VanDerWaalsContact C-N 3.26Å; K481-T483 PolarHBondContact O-N 2.84Å
482K51.9Low75.9Confident223 Ų223102.8 Ų102.897%0.9749%0.494SS*.SBendtrans57-12.3157.6-70.1-173.4174.1-175.80121.4
483T53.8Low76.6Confident85 Ų85103.1 Ų103.152%0.52149%0.494SS..  trans-98.9133.7178.361.40000110.6K467 K481 Y485K467-T483 PolarHBondContact NZ-OG1 3.45Å; K481-T483 VanDerWaalsContact C-N 3.26Å; K481-T483 PolarHBondContact O-N 2.84Å; T483-Y485 PolarHBondContact O-N 2.89Å
484T55.3Low77.5Confident150 Ų15097.8 Ų97.892%0.9247%0.474SS*.  trans-61.527172.934.20000113.8R486T484-R486 PolarHBondContact O-N 2.84Å
485Y60Low78.1Confident70 Ų7098 Ų9828%0.27547%0.474SS..  trans-68.9115.7-176.7-178.6-111.3000110.9S464 H466 K467 T483S464-Y485 WeakPolarHBondContact CB-OH 3.49Å; S464-Y485 PolarHBondContact OG-OH 3Å; H466-Y485 HydrophobicContact CB-CE2 3.93Å; K467-Y485 HydrophobicContact CD-CD2 4.2Å; K467-Y485 HydrophobicContact CD-CE2 4.33Å; K467-Y485 HydrophobicContact CD-CG 4.29Å; K467-Y485 VanDerWaalsContact CE-CB 3.48Å; K467-Y485 VanDerWaalsContact CE-CD1 3.49Å; K467-Y485 HydrophobicContact CG-CD1 4.27Å; K467-Y485 HydrophobicContact CG-CD2 4Å; K467-Y485 HydrophobicContact CG-CE1 3.88Å; K467-Y485 HydrophobicContact CG-CE2 3.63Å; K467-Y485 HydrophobicContact CG-CG 4.3Å; K467-Y485 PolarHBondContact O-OH 2.91Å; T483-Y485 PolarHBondContact O-N 2.89Å
486R71.1Confident78.7Confident210 Ų21092.4 Ų92.479%0.79245%0.448SS*.  trans-91136.5165-65.8-174.4179.1-176.70108.3T484 V488T484-R486 PolarHBondContact O-N 2.84Å; R486-V488 WeakPolarHBondContact O-CG2 3.49Å; R486-V488 PolarHBondContact O-N 2.82Å
487H85.5Confident79.3Confident106 Ų10686.9 Ų86.949%0.49142%0.424SS..  trans-61124.7167.4179.4-85.6000107.9D463D463-H487 IonicContact OD1-NE2 3.4Å; D463-H487 IonicContact OD2-CD2 3.62Å; D463-H487 IonicContact OD2-NE2 3.94Å; D463-H487 PolarHBondContact OD2-NE2 3.4Å
488V92.3Very high80Confident56 Ų5685.8 Ų85.834%0.33942%0.416SS..  trans-123.798.8-179.3-176.40000106.9S464 I465 R486S464-V488 CarbonylContact C-O 3.52Å; S464-V488 VanDerWaalsContact CA-O 3.22Å; S464-V488 WeakPolarHBondContact CA-O 3.33Å; S464-V488 PolarHBondContact OG-N 2.83Å; S464-V488 PolarHBondContact OG-O 3.46Å; S464-V488 VanDerWaalsContact OG-O 3.09Å; I465-V488 HydrophobicContact CD1-CG1 4.09Å; I465-V488 PolarHBondContact N-O 2.93Å; R486-V488 WeakPolarHBondContact O-CG2 3.49Å; R486-V488 PolarHBondContact O-N 2.82Å
489P93.9Very high81.2Confident66 Ų6679.3 Ų79.343%0.42938%0.381SS..BIsolated β-bridgetrans-64.8157.1-179.128.3-34.4000111.3D463D463-P489 WeakPolarHBondContact O-CA 3.26Å
490F96.2Very high82.6Confident2 Ų275.2 Ų75.21%0.00936%0.36CS..  trans-60.9138.2169.1-67.5-91000109.9R434 F462 I465 D492 I494 L508 Y517R434-F490 HydrophobicContact CB-CB 4.29Å; R434-F490 WeakPolarHBondContact CD-O 3.41Å; R434-F490 WeakPolarHBondContact O-CD2 3.11Å; F462-F490 HydrophobicContact CB-CE2 4.43Å; I465-F490 HydrophobicContact CG1-CD1 3.89Å; I465-F490 HydrophobicContact CG1-CE1 4.13Å; I465-F490 HydrophobicContact CG1-CG 4.16Å; F490-D492 VanDerWaalsContact C-N 3.3Å; F490-D492 PolarHBondContact O-N 3.36Å; F490-I494 HydrophobicContact CD1-CD1 4.25Å; F490-I494 HydrophobicContact CD1-CG1 4.46Å; F490-I494 HydrophobicContact CD2-CD1 3.82Å; F490-I494 HydrophobicContact CE1-CD1 4.24Å; F490-I494 HydrophobicContact CE2-CD1 3.82Å; F490-I494 HydrophobicContact CG-CD1 4.05Å; F490-I494 HydrophobicContact CG-CG1 4.3Å; F490-I494 HydrophobicContact CZ-CD1 4.03Å; F490-L508 HydrophobicContact CZ-CD1 4.14Å; F490-Y517 WeakPolarHBondContact CE1-OH 3.33Å; F490-Y517 WeakPolarHBondContact CZ-OH 3.25Å
491E91.6Very high84.4Confident133 Ų13367.6 Ų67.662%0.62133%0.327SS*.SBendtrans-66.5-35.1-177-63.6179.1-178.200112R434R434-E491 PolarHBondContact NH1-O 3.2Å
492D94Very high86.3Confident51 Ų5161.8 Ų61.827%0.27330%0.303SS..SBendtrans-137.1177.4-173.2-150.2-23.2000110.9R434 F490 S510 K511R434-D492 WeakPolarHBondContact CG-O 3.5Å; F490-D492 VanDerWaalsContact C-N 3.3Å; F490-D492 PolarHBondContact O-N 3.36Å; D492-S510 PolarHBondContact O-OG 2.66Å; D492-K511 HydrophobicContact CB-CD 3.92Å; D492-K511 HydrophobicContact CB-CG 3.48Å; D492-K511 VanDerWaalsContact CB-CG 3.48Å; D492-K511 WeakPolarHBondContact OD2-CG 3.46Å
493H95.2Very high88.3Confident23 Ų2351.9 Ų51.911%0.10626%0.261CS..  trans-56.7153.717657.8-100.3000112.1L416 S495 S510 Q550 A667L416-H493 HydrophobicContact CD1-CB 4.12Å; H493-S495 PolarHBondContact O-N 3.33Å; H493-S510 WeakPolarHBondContact O-CB 3.36Å; H493-S510 PolarHBondContact O-OG 2.87Å; H493-Q550 PolarHBondContact NE2-NE2 2.87Å; H493-A667 VanDerWaalsContact CE1-CB 3.47Å; H493-A667 WeakPolarHBondContact CE1-CB 3.49Å; H493-A667 WeakPolarHBondContact NE2-CB 3.29Å
494I97.7Very high90.3Very high0 Ų048.3 Ų48.30%024%0.239CC..  trans-93.1101.8171-52.8-172.2000106.4C430 S431 A436 F490 L508 V509C430-I494 HydrophobicContact CB-CB 4.12Å; C430-I494 HydrophobicContact CB-CG2 3.78Å; C430-I494 VanDerWaalsContact CB-O 3.3Å; C430-I494 WeakPolarHBondContact CB-O 3.39Å; S431-I494 PolarHBondContact O-N 2.69Å; A436-I494 HydrophobicContact CB-CD1 4.05Å; F490-I494 HydrophobicContact CD1-CD1 4.25Å; F490-I494 HydrophobicContact CD1-CG1 4.46Å; F490-I494 HydrophobicContact CD2-CD1 3.82Å; F490-I494 HydrophobicContact CE1-CD1 4.24Å; F490-I494 HydrophobicContact CE2-CD1 3.82Å; F490-I494 HydrophobicContact CG-CD1 4.05Å; F490-I494 HydrophobicContact CG-CG1 4.3Å; F490-I494 HydrophobicContact CZ-CD1 4.03Å; I494-L508 HydrophobicContact CD1-CD1 4.15Å; I494-L508 HydrophobicContact CG2-CB 3.97Å; I494-L508 HydrophobicContact CG2-CD2 4.25Å; I494-V509 CarbonylContact C-O 3.49Å; I494-V509 WeakPolarHBondContact CA-O 3.34Å
495S95.4Very high92.3Very high14 Ų1441.1 Ų41.110%0.09820%0.195CC..  trans-76.4-37.7-172.553.10000112.2W417 H493 V509W417-S495 WeakPolarHBondContact CB-O 3.32Å; H493-S495 PolarHBondContact O-N 3.33Å; S495-V509 PolarHBondContact N-O 2.64Å; S495-V509 PolarHBondContact OG-O 3.44Å
496I97.8Very high94.1Very high4 Ų437.8 Ų37.82%0.02118%0.182CC..EExtended strand (participates in β ladder)trans-141.6142.2-173.6-54.6173.6000108.2W417 V509 V554W417-I496 HydrophobicContact CD2-CG2 4.29Å; W417-I496 HydrophobicContact CG-CG2 4.31Å; I496-V509 HydrophobicContact CB-CB 4.01Å; I496-V509 HydrophobicContact CB-CG2 3.97Å; I496-V509 HydrophobicContact CG2-CG2 4.44Å; I496-V509 PolarHBondContact O-N 3.27Å; I496-V554 HydrophobicContact CD1-CB 4.12Å; I496-V554 HydrophobicContact CD1-CG2 4.28Å
497G98.2Very high95.4Very high0 Ų027.8 Ų27.80%014%0.144CC..EExtended strand (participates in β ladder)trans-153.7132.3167.100000110.5W417 S419 L428 C430 Y507W417-G497 VanDerWaalsContact CD1-O 3.3Å; S419-G497 WeakPolarHBondContact CB-O 3.42Å; L428-G497 VanDerWaalsContact CD2-C 3.43Å; C430-G497 VanDerWaalsContact SG-CA 3.51Å; C430-G497 PolarHBondContact SG-N 2.89Å; C430-G497 VanDerWaalsContact SG-N 3.39Å; G497-Y507 WeakPolarHBondContact CA-O 3.19Å
498N98.6Very high96Very high17 Ų1722.9 Ų22.99%0.09112%0.122CC..EExtended strand (participates in β ladder)trans-131.1147.5179.7-64.7-41.8000110.2W417 S419 V506 Y507W417-N498 PolarHBondContact NE1-OD1 2.79Å; S419-N498 WeakPolarHBondContact CB-OD1 3.22Å; N498-V506 WeakPolarHBondContact O-CA 3.29Å; N498-Y507 HydrophobicContact CB-CE1 3.77Å; N498-Y507 HydrophobicContact CB-CE2 4.41Å; N498-Y507 PolarHBondContact N-O 3Å; N498-Y507 VanDerWaalsContact N-O 3.13Å; N498-Y507 PolarHBondContact ND2-OH 3.07Å; N498-Y507 PolarHBondContact O-N 3.14Å
499F98.3Very high96.3Very high0 Ų020.2 Ų20.20%011%0.105CC..EExtended strand (participates in β ladder)trans-65145.3159-70.4-81.7000109S419 L426 L428 I438 D503 V506 Y519 N558S419-F499 WeakPolarHBondContact O-CE2 3.43Å; S419-F499 PolarHBondContact OG-N 2.85Å; L426-F499 HydrophobicContact CB-CE2 4.3Å; L426-F499 HydrophobicContact CB-CZ 3.78Å; L426-F499 HydrophobicContact CD1-CE1 4.34Å; L426-F499 HydrophobicContact CD1-CZ 4.3Å; L428-F499 HydrophobicContact CB-CD2 4.14Å; L428-F499 HydrophobicContact CB-CE2 3.6Å; L428-F499 HydrophobicContact CB-CZ 4.09Å; I438-F499 HydrophobicContact CD1-CE1 4.2Å; I438-F499 HydrophobicContact CD1-CZ 4.27Å; I438-F499 HydrophobicContact CG1-CZ 4.27Å; I438-F499 HydrophobicContact CG2-CZ 4.32Å; F499-D503 VanDerWaalsContact CB-OD1 3.28Å; F499-D503 WeakPolarHBondContact CB-OD1 3.46Å; F499-D503 HydrophobicContact CD1-CB 4.33Å; F499-V506 HydrophobicContact CD1-CG2 3.56Å; F499-V506 HydrophobicContact CE1-CG2 3.73Å; F499-V506 HydrophobicContact CG-CG2 4.27Å; F499-Y519 HydrophobicContact CD1-CE1 4.41Å; F499-Y519 HydrophobicContact CE1-CE1 4.37Å; F499-Y519 HydrophobicContact CE1-CE2 4.45Å; F499-Y519 AromaticContact CE1-CZ 3.9Å; F499-N558 VanDerWaalsContact CB-ND2 3.32Å; F499-N558 WeakPolarHBondContact CB-ND2 3.5Å; F499-N558 WeakPolarHBondContact O-CB 3.28Å
500Y97.3Very high96.4Very high0 Ų017.2 Ų17.20%09%0.086CC..EExtended strand (participates in β ladder)trans-145.3152.2-173.3-175.1-109.4000111.8L257 D503 S504 F505 Y507 L516 N558 S562 Y563 L565 L579L257-Y500 HydrophobicContact CD2-CD1 4.43Å; L257-Y500 HydrophobicContact CD2-CE1 3.9Å; Y500-D503 PolarHBondContact O-N 2.93Å; Y500-S504 PolarHBondContact O-N 2.86Å; Y500-F505 PolarHBondContact N-O 3.24Å; Y500-F505 PolarHBondContact O-N 2.96Å; Y500-Y507 HydrophobicContact CD2-CD1 4.47Å; Y500-Y507 HydrophobicContact CD2-CE1 4.19Å; Y500-Y507 HydrophobicContact CG-CD1 4.13Å; Y500-Y507 HydrophobicContact CG-CE1 4.29Å; Y500-L516 HydrophobicContact CD1-CD1 4.22Å; Y500-N558 VanDerWaalsContact CA-OD1 3.28Å; Y500-N558 WeakPolarHBondContact CA-OD1 3.36Å; Y500-N558 PolarHBondContact N-OD1 3.09Å; Y500-S562 PolarHBondContact OH-O 3.25Å; Y500-Y563 WeakPolarHBondContact OH-CA 3.04Å; Y500-Y563 PolarHBondContact OH-O 2.83Å; Y500-L565 HydrophobicContact CD2-CD1 4.22Å; Y500-L565 HydrophobicContact CE1-CD1 4.4Å; Y500-L565 HydrophobicContact CE2-CD1 3.55Å; Y500-L579 HydrophobicContact CD1-CD1 4.18Å; Y500-L579 HydrophobicContact CE1-CD1 3.54Å
501Y94.7Very high96.3Very high23 Ų2320.9 Ų20.99%0.0910%0.102CC..THydrogen-bonded Turntrans55.857.4178.1-155.8-104.8000112L257 D503 S504 F505 N558 Y561 Y563L257-Y501 HydrophobicContact CD1-CD2 4.04Å; L257-Y501 HydrophobicContact CD1-CE2 3.94Å; Y501-D503 VanDerWaalsContact C-N 3.34Å; Y501-D503 PolarHBondContact O-N 2.61Å; Y501-S504 VanDerWaalsContact O-CB 3.27Å; Y501-S504 WeakPolarHBondContact O-CB 3.47Å; Y501-S504 PolarHBondContact O-N 2.81Å; Y501-S504 VanDerWaalsContact O-N 3.16Å; Y501-S504 PolarHBondContact O-OG 2.85Å; Y501-S504 VanDerWaalsContact O-OG 3.09Å; Y501-F505 HydrophobicContact CD1-CD2 4.3Å; Y501-F505 HydrophobicContact CD1-CE2 4.04Å; Y501-F505 HydrophobicContact CG-CD2 4.38Å; Y501-F505 HydrophobicContact CG-CE2 4.43Å; Y501-N558 PolarHBondContact N-OD1 2.97Å; Y501-Y561 HydrophobicContact CD1-CD1 4.08Å; Y501-Y561 AromaticContact CD1-CE1 3.98Å; Y501-Y561 HydrophobicContact CD1-CE1 3.98Å; Y501-Y561 AromaticContact CD2-CD1 3.89Å; Y501-Y561 HydrophobicContact CD2-CD1 3.89Å; Y501-Y561 AromaticContact CE1-CD1 3.77Å; Y501-Y561 HydrophobicContact CE1-CD1 3.77Å; Y501-Y561 AromaticContact CE1-CE1 3.66Å; Y501-Y561 HydrophobicContact CE1-CE1 3.66Å; Y501-Y561 AromaticContact CE2-CD1 3.54Å; Y501-Y561 HydrophobicContact CE2-CD1 3.54Å; Y501-Y561 HydrophobicContact CE2-CE1 4.3Å; Y501-Y561 HydrophobicContact CE2-CG 4.32Å; Y501-Y561 HydrophobicContact CG-CD1 4.14Å; Y501-Y561 HydrophobicContact CG-CE1 4.45Å; Y501-Y561 AromaticContact CZ-CD1 3.48Å; Y501-Y561 VanDerWaalsContact CZ-CD1 3.48Å; Y501-Y561 AromaticContact CZ-CE1 3.84Å; Y501-Y563 HydrophobicContact CE2-CD1 4.02Å; Y501-Y563 AromaticContact CE2-CE1 3.77Å; Y501-Y563 HydrophobicContact CE2-CE1 3.77Å
502M92.6Very high96.5Very high65 Ų6516.1 Ų16.132%0.328%0.081SC..THydrogen-bonded Turntrans56.548.3-177.9-56-58.7-67.400111.8S504 N558 L559 F560 Y561M502-S504 PolarHBondContact O-N 3Å; M502-N558 WeakPolarHBondContact CA-OD1 3.44Å; M502-N558 PolarHBondContact N-OD1 2.87Å; M502-N558 VanDerWaalsContact SD-O 3.38Å; M502-L559 WeakPolarHBondContact CE-O 2.98Å; M502-L559 VanDerWaalsContact SD-O 3.35Å; M502-F560 WeakPolarHBondContact SD-CA 3.34Å; M502-F560 PolarHBondContact SD-N 3.03Å; M502-Y561 HydrophobicContact CB-CE1 4.19Å; M502-Y561 HydrophobicContact CG-CD1 3.87Å; M502-Y561 HydrophobicContact CG-CE1 3.65Å; M502-Y561 HydrophobicContact CG-CG 4.45Å
503D95.2Very high96.7Very high14 Ų1415.1 Ų15.18%0.0758%0.075CC..THydrogen-bonded Turntrans61.65.6-177.7-52.6-36.8000116S421 T422 F499 Y500 Y501 F505 Y519 N558S421-D503 WeakPolarHBondContact CA-OD1 3.41Å; S421-D503 WeakPolarHBondContact CB-OD2 3.36Å; T422-D503 VanDerWaalsContact CB-OD2 3.31Å; T422-D503 WeakPolarHBondContact CB-OD2 3.24Å; T422-D503 PolarHBondContact N-OD1 3.15Å; T422-D503 PolarHBondContact N-OD2 2.88Å; T422-D503 PolarHBondContact OG1-OD2 3.4Å; F499-D503 VanDerWaalsContact CB-OD1 3.28Å; F499-D503 WeakPolarHBondContact CB-OD1 3.46Å; F499-D503 HydrophobicContact CD1-CB 4.33Å; Y500-D503 PolarHBondContact O-N 2.93Å; Y501-D503 VanDerWaalsContact C-N 3.34Å; Y501-D503 PolarHBondContact O-N 2.61Å; D503-F505 PolarHBondContact O-N 3.31Å; D503-Y519 WeakPolarHBondContact O-CE1 3.47Å; D503-Y519 VanDerWaalsContact O-CZ 3.25Å; D503-Y519 PolarHBondContact O-OH 2.7Å; D503-N558 PolarHBondContact N-OD1 2.96Å; D503-N558 VanDerWaalsContact N-OD1 3.09Å; D503-N558 PolarHBondContact OD1-ND2 3.44Å
504S94.6Very high96.8Very high10 Ų1014 Ų147%0.077%0.07CC..THydrogen-bonded Turntrans-67-25.1179-630000112.7Y500 Y501 M502Y500-S504 PolarHBondContact O-N 2.86Å; Y501-S504 VanDerWaalsContact O-CB 3.27Å; Y501-S504 WeakPolarHBondContact O-CB 3.47Å; Y501-S504 PolarHBondContact O-N 2.81Å; Y501-S504 VanDerWaalsContact O-N 3.16Å; Y501-S504 PolarHBondContact O-OG 2.85Å; Y501-S504 VanDerWaalsContact O-OG 3.09Å; M502-S504 PolarHBondContact O-N 3Å
505F97.4Very high96.9Very high0 Ų014.7 Ų14.70%07%0.073CC..EExtended strand (participates in β ladder)trans-131.6165.2178.5-59.4-91.9000111.1L257 T259 C260 Y500 Y501 D503 L516 Y517 T518L257-F505 HydrophobicContact CB-CE2 4.39Å; L257-F505 HydrophobicContact CD2-CD2 4.33Å; L257-F505 HydrophobicContact CD2-CE2 4.06Å; L257-F505 HydrophobicContact CD2-CZ 4.46Å; L257-F505 WeakPolarHBondContact O-CZ 3.49Å; T259-F505 WeakPolarHBondContact OG1-CE1 3.03Å; C260-F505 HydrophobicContact CB-CE2 3.73Å; C260-F505 HydrophobicContact CB-CZ 3.78Å; Y500-F505 PolarHBondContact N-O 3.24Å; Y500-F505 PolarHBondContact O-N 2.96Å; Y501-F505 HydrophobicContact CD1-CD2 4.3Å; Y501-F505 HydrophobicContact CD1-CE2 4.04Å; Y501-F505 HydrophobicContact CG-CD2 4.38Å; Y501-F505 HydrophobicContact CG-CE2 4.43Å; D503-F505 PolarHBondContact O-N 3.31Å; F505-L516 HydrophobicContact CB-CD1 3.63Å; F505-L516 HydrophobicContact CB-CG 4.25Å; F505-L516 HydrophobicContact CD1-CD1 4.28Å; F505-L516 HydrophobicContact CD1-CD2 4.02Å; F505-L516 HydrophobicContact CD1-CG 3.96Å; F505-L516 HydrophobicContact CE1-CD2 4.31Å; F505-L516 HydrophobicContact CG-CD1 4.09Å; F505-L516 HydrophobicContact CG-CD2 4.37Å; F505-L516 HydrophobicContact CG-CG 4.27Å; F505-Y517 WeakPolarHBondContact CA-O 3.42Å; F505-Y517 WeakPolarHBondContact CB-O 3.5Å; F505-T518 HydrophobicContact CD1-CG2 3.56Å; F505-T518 HydrophobicContact CE1-CG2 3.31Å; F505-T518 HydrophobicContact CZ-CG2 4.31Å
506V98.4Very high97Very high0 Ų014 Ų140%07%0.068CC..EExtended strand (participates in β ladder)trans-124.2136.31621670000107L428 I438 F462 N498 F499 L508 Y517 Y519L428-V506 HydrophobicContact CD1-CG1 4.34Å; L428-V506 HydrophobicContact CD2-CB 4.5Å; L428-V506 HydrophobicContact CD2-CG1 3.4Å; L428-V506 VanDerWaalsContact CD2-CG1 3.4Å; L428-V506 HydrophobicContact CD2-CG2 4.33Å; I438-V506 HydrophobicContact CD1-CG2 4.25Å; F462-V506 HydrophobicContact CZ-CB 4.47Å; F462-V506 HydrophobicContact CZ-CG1 4.42Å; N498-V506 WeakPolarHBondContact O-CA 3.29Å; F499-V506 HydrophobicContact CD1-CG2 3.56Å; F499-V506 HydrophobicContact CE1-CG2 3.73Å; F499-V506 HydrophobicContact CG-CG2 4.27Å; V506-L508 HydrophobicContact CG1-CD2 3.75Å; V506-L508 HydrophobicContact CG1-CG 4.17Å; V506-Y517 PolarHBondContact N-O 3.34Å; V506-Y517 WeakPolarHBondContact O-CA 3.17Å; V506-Y517 WeakPolarHBondContact O-CB 3.35Å; V506-Y517 PolarHBondContact O-N 2.78Å; V506-Y519 HydrophobicContact CG2-CD1 4.02Å; V506-Y519 HydrophobicContact CG2-CE1 3.91Å
507Y98.6Very high97Very high0 Ų013.9 Ų13.90%07%0.067CC..EExtended strand (participates in β ladder)trans-110146.4162.969.8-92.7000111.1G497 N498 Y500 V509 I514 R515 V554 S556 L565G497-Y507 WeakPolarHBondContact CA-O 3.19Å; N498-Y507 HydrophobicContact CB-CE1 3.77Å; N498-Y507 HydrophobicContact CB-CE2 4.41Å; N498-Y507 PolarHBondContact N-O 3Å; N498-Y507 VanDerWaalsContact N-O 3.13Å; N498-Y507 PolarHBondContact ND2-OH 3.07Å; N498-Y507 PolarHBondContact O-N 3.14Å; Y500-Y507 HydrophobicContact CD2-CD1 4.47Å; Y500-Y507 HydrophobicContact CD2-CE1 4.19Å; Y500-Y507 HydrophobicContact CG-CD1 4.13Å; Y500-Y507 HydrophobicContact CG-CE1 4.29Å; Y507-V509 HydrophobicContact CD2-CG2 4.01Å; Y507-V509 HydrophobicContact CE2-CG2 4.09Å; Y507-I514 HydrophobicContact CD2-CG2 3.93Å; Y507-I514 HydrophobicContact CG-CG2 4.25Å; Y507-R515 CarbonylContact C-O 3.59Å; Y507-R515 WeakPolarHBondContact CA-O 3.47Å; Y507-R515 WeakPolarHBondContact CB-O 3.09Å; Y507-V554 HydrophobicContact CE2-CB 4.47Å; Y507-V554 HydrophobicContact CE2-CG1 3.83Å; Y507-S556 WeakPolarHBondContact CE1-OG 3.29Å; Y507-S556 WeakPolarHBondContact OH-CB 3.38Å; Y507-S556 PolarHBondContact OH-OG 3.28Å; Y507-L565 HydrophobicContact CD1-CD2 4.34Å; Y507-L565 HydrophobicContact CD2-CD2 4.39Å; Y507-L565 HydrophobicContact CE1-CD2 4.2Å; Y507-L565 HydrophobicContact CE1-CG 4.49Å; Y507-L565 HydrophobicContact CE2-CD2 4.27Å; Y507-L565 HydrophobicContact CG-CD2 4.41Å
508L98.8Very high96.9Very high2 Ų214.7 Ų14.71%0.017%0.072CC..EExtended strand (participates in β ladder)trans-124138.8178.1-56179.4000109.1L428 A436 F462 F490 I494 V506 R515 Y517L428-L508 HydrophobicContact CD1-CD2 4.38Å; L428-L508 HydrophobicContact CD2-CD2 4.17Å; A436-L508 HydrophobicContact CB-CD1 3.97Å; A436-L508 HydrophobicContact CB-CD2 3.78Å; F462-L508 HydrophobicContact CB-CD1 3.73Å; F462-L508 HydrophobicContact CD1-CD1 3.71Å; F462-L508 HydrophobicContact CD2-CD1 4.4Å; F462-L508 HydrophobicContact CE1-CD1 4.4Å; F462-L508 HydrophobicContact CG-CD1 3.71Å; F490-L508 HydrophobicContact CZ-CD1 4.14Å; I494-L508 HydrophobicContact CD1-CD1 4.15Å; I494-L508 HydrophobicContact CG2-CB 3.97Å; I494-L508 HydrophobicContact CG2-CD2 4.25Å; V506-L508 HydrophobicContact CG1-CD2 3.75Å; V506-L508 HydrophobicContact CG1-CG 4.17Å; L508-R515 PolarHBondContact N-O 3.47Å; L508-R515 PolarHBondContact O-N 2.73Å; L508-Y517 HydrophobicContact CB-CD2 4.49Å; L508-Y517 HydrophobicContact CB-CE2 4.08Å; L508-Y517 HydrophobicContact CD1-CD2 4.06Å; L508-Y517 HydrophobicContact CD1-CE2 3.78Å; L508-Y517 HydrophobicContact CG-CD2 4.02Å; L508-Y517 HydrophobicContact CG-CE2 3.96Å
509V98.2Very high96.7Very high0 Ų014.1 Ų14.10%07%0.069CC..EExtended strand (participates in β ladder)trans-112.4125.9-179.7-172.20000109I494 S495 I496 Y507 I513 I514 L551 V554I494-V509 CarbonylContact C-O 3.49Å; I494-V509 WeakPolarHBondContact CA-O 3.34Å; S495-V509 PolarHBondContact N-O 2.64Å; S495-V509 PolarHBondContact OG-O 3.44Å; I496-V509 HydrophobicContact CB-CB 4.01Å; I496-V509 HydrophobicContact CB-CG2 3.97Å; I496-V509 HydrophobicContact CG2-CG2 4.44Å; I496-V509 PolarHBondContact O-N 3.27Å; Y507-V509 HydrophobicContact CD2-CG2 4.01Å; Y507-V509 HydrophobicContact CE2-CG2 4.09Å; V509-I513 WeakPolarHBondContact CA-O 3.45Å; V509-I514 HydrophobicContact CG2-CG1 4.19Å; V509-L551 HydrophobicContact CG1-CB 3.88Å; V509-L551 HydrophobicContact CG1-CD1 3.9Å; V509-V554 HydrophobicContact CG1-CG2 4.35Å; V509-V554 HydrophobicContact CG2-CB 4.21Å; V509-V554 HydrophobicContact CG2-CG2 3.99Å
510S96.1Very high96.4Very high4 Ų416.7 Ų16.73%0.0288%0.084CC..EExtended strand (participates in β ladder)trans-139.1130.5173.3-178.50000108.2D492 H493 N512 I513D492-S510 PolarHBondContact O-OG 2.66Å; H493-S510 WeakPolarHBondContact O-CB 3.36Å; H493-S510 PolarHBondContact O-OG 2.87Å; S510-N512 PolarHBondContact O-N 3.05Å; S510-I513 PolarHBondContact N-O 3.35Å; S510-I513 VanDerWaalsContact N-O 3.15Å; S510-I513 PolarHBondContact O-N 3.06Å
511K94.2Very high96Very high79 Ų7919 Ų1934%0.34310%0.097SC..THydrogen-bonded Turntrans50.9-118.6-167.2-54-176.280.9177.10111D492 Q550 L551D492-K511 HydrophobicContact CB-CD 3.92Å; D492-K511 HydrophobicContact CB-CG 3.48Å; D492-K511 VanDerWaalsContact CB-CG 3.48Å; D492-K511 WeakPolarHBondContact OD2-CG 3.46Å; K511-Q550 WeakPolarHBondContact O-CA 3.29Å; K511-L551 PolarHBondContact O-N 2.92Å
512N95.2Very high95.4Very high32 Ų3219 Ų1917%0.17110%0.1CC..THydrogen-bonded Turntrans-106.716.3179.766.3-36.8000113.5S510 I545 C548S510-N512 PolarHBondContact O-N 3.05Å; N512-I545 PolarHBondContact ND2-O 2.84Å; N512-I545 PolarHBondContact O-N 2.74Å; N512-C548 WeakPolarHBondContact CB-O 3.38Å; N512-C548 PolarHBondContact ND2-O 3.33Å; N512-C548 VanDerWaalsContact ND2-O 3.16Å
513I97.7Very high94.4Very high30 Ų3021.2 Ų21.215%0.15411%0.113CC..EExtended strand (participates in β ladder)trans-114.4126.1-174.4-51.1178.9000109.8V509 S510 R515 E542 P544V509-I513 WeakPolarHBondContact CA-O 3.45Å; S510-I513 PolarHBondContact N-O 3.35Å; S510-I513 VanDerWaalsContact N-O 3.15Å; S510-I513 PolarHBondContact O-N 3.06Å; I513-R515 HydrophobicContact CG2-CG 3.88Å; I513-E542 HydrophobicContact CG2-CB 4.36Å; I513-P544 HydrophobicContact CG1-CB 4.19Å
514I98.5Very high93Very high1 Ų122.8 Ų22.81%0.00512%0.121CC..EExtended strand (participates in β ladder)trans-96.9120.3170.4-55.6169.9000107.7Y507 V509 F543 I545 L551 V554 L565 C567 L577Y507-I514 HydrophobicContact CD2-CG2 3.93Å; Y507-I514 HydrophobicContact CG-CG2 4.25Å; V509-I514 HydrophobicContact CG2-CG1 4.19Å; I514-F543 HydrophobicContact CB-CB 4.36Å; I514-F543 PolarHBondContact N-O 3.27Å; I514-F543 VanDerWaalsContact N-O 3.17Å; I514-F543 PolarHBondContact O-N 2.86Å; I514-I545 HydrophobicContact CD1-CD1 4.37Å; I514-L551 HydrophobicContact CD1-CD1 3.93Å; I514-L551 HydrophobicContact CG1-CD1 3.59Å; I514-V554 HydrophobicContact CD1-CG1 4.24Å; I514-V554 HydrophobicContact CD1-CG2 4.33Å; I514-L565 HydrophobicContact CD1-CD2 4.26Å; I514-L565 HydrophobicContact CG2-CD2 3.97Å; I514-C567 WeakPolarHBondContact CD1-SG 3.37Å; I514-L577 HydrophobicContact CD1-CD2 3.86Å
515R98.3Very high91.7Very high13 Ų1330.6 Ų30.65%0.04916%0.157CC..EExtended strand (participates in β ladder)trans-113.1124.3-179.9-63.9-166.8172.785.9-0.9110.4Y507 L508 I513 Y517 L539 E542Y507-R515 CarbonylContact C-O 3.59Å; Y507-R515 WeakPolarHBondContact CA-O 3.47Å; Y507-R515 WeakPolarHBondContact CB-O 3.09Å; L508-R515 PolarHBondContact N-O 3.47Å; L508-R515 PolarHBondContact O-N 2.73Å; I513-R515 HydrophobicContact CG2-CG 3.88Å; R515-Y517 HydrophobicContact CB-CD2 4.41Å; R515-Y517 HydrophobicContact CB-CE2 3.54Å; R515-Y517 WeakPolarHBondContact CD-OH 3.42Å; R515-Y517 WeakPolarHBondContact O-CD2 3.44Å; R515-L539 HydrophobicContact CB-CD1 3.83Å; R515-L539 HydrophobicContact CG-CD1 4.3Å; R515-E542 WeakPolarHBondContact CD-OE1 3.25Å; R515-E542 HydrophobicContact CG-CG 4.08Å; R515-E542 IonicContact CZ-OE1 3.72Å; R515-E542 IonicContact NE-OE1 2.91Å; R515-E542 PolarHBondContact NE-OE1 2.76Å; R515-E542 IonicContact NH2-OE1 3.63Å
516L98.3Very high90.3Very high1 Ų135.5 Ų35.51%0.00518%0.183CC..EExtended strand (participates in β ladder)trans-98.8130.7179.6-172.472.4000110.7V256 L257 Y500 F505 V540 G541 F543V256-L516 HydrophobicContact CG1-CD2 3.89Å; L257-L516 HydrophobicContact CD2-CD2 3.95Å; Y500-L516 HydrophobicContact CD1-CD1 4.22Å; F505-L516 HydrophobicContact CB-CD1 3.63Å; F505-L516 HydrophobicContact CB-CG 4.25Å; F505-L516 HydrophobicContact CD1-CD1 4.28Å; F505-L516 HydrophobicContact CD1-CD2 4.02Å; F505-L516 HydrophobicContact CD1-CG 3.96Å; F505-L516 HydrophobicContact CE1-CD2 4.31Å; F505-L516 HydrophobicContact CG-CD1 4.09Å; F505-L516 HydrophobicContact CG-CD2 4.37Å; F505-L516 HydrophobicContact CG-CG 4.27Å; L516-V540 PolarHBondContact O-N 3.31Å; L516-G541 PolarHBondContact N-O 2.75Å; L516-G541 PolarHBondContact O-N 2.83Å; L516-F543 HydrophobicContact CB-CE2 4.06Å
517Y98.2Very high88.9Confident0 Ų041.5 Ų41.50%021%0.214CC..EExtended strand (participates in β ladder)trans-122.2136.7-176.1-66.1-82.7000111.6F462 I465 F490 F505 V506 L508 R515 Y537 K538 L539F462-Y517 HydrophobicContact CD1-CD1 4.4Å; F462-Y517 HydrophobicContact CD1-CD2 4.4Å; F462-Y517 HydrophobicContact CD1-CG 4.26Å; F462-Y517 HydrophobicContact CE1-CD1 4.25Å; F462-Y517 HydrophobicContact CE1-CD2 4.25Å; F462-Y517 AromaticContact CE1-CG 3.87Å; F462-Y517 HydrophobicContact CE1-CG 3.87Å; I465-Y517 WeakPolarHBondContact O-CE1 3.3Å; I465-Y517 PolarHBondContact O-OH 3.48Å; F490-Y517 WeakPolarHBondContact CE1-OH 3.33Å; F490-Y517 WeakPolarHBondContact CZ-OH 3.25Å; F505-Y517 WeakPolarHBondContact CA-O 3.42Å; F505-Y517 WeakPolarHBondContact CB-O 3.5Å; V506-Y517 PolarHBondContact N-O 3.34Å; V506-Y517 WeakPolarHBondContact O-CA 3.17Å; V506-Y517 WeakPolarHBondContact O-CB 3.35Å; V506-Y517 PolarHBondContact O-N 2.78Å; L508-Y517 HydrophobicContact CB-CD2 4.49Å; L508-Y517 HydrophobicContact CB-CE2 4.08Å; L508-Y517 HydrophobicContact CD1-CD2 4.06Å; L508-Y517 HydrophobicContact CD1-CE2 3.78Å; L508-Y517 HydrophobicContact CG-CD2 4.02Å; L508-Y517 HydrophobicContact CG-CE2 3.96Å; R515-Y517 HydrophobicContact CB-CD2 4.41Å; R515-Y517 HydrophobicContact CB-CE2 3.54Å; R515-Y517 WeakPolarHBondContact CD-OH 3.42Å; R515-Y517 WeakPolarHBondContact O-CD2 3.44Å; Y517-Y537 AromaticContact CD1-CD2 3.58Å; Y517-Y537 HydrophobicContact CD1-CD2 3.58Å; Y517-Y537 HydrophobicContact CD1-CE2 4.09Å; Y517-Y537 AromaticContact CE1-CD2 3.87Å; Y517-Y537 HydrophobicContact CE1-CD2 3.87Å; Y517-Y537 AromaticContact CE1-CE2 3.89Å; Y517-Y537 HydrophobicContact CE1-CE2 3.89Å; Y517-Y537 HydrophobicContact CG-CD2 4.43Å; Y517-K538 WeakPolarHBondContact CA-O 3.39Å; Y517-L539 HydrophobicContact CD1-CB 4.15Å; Y517-L539 HydrophobicContact CD1-CD1 4.31Å; Y517-L539 HydrophobicContact CE1-CB 3.76Å; Y517-L539 HydrophobicContact CE1-CD1 3.77Å; Y517-L539 HydrophobicContact CE1-CG 4.38Å; Y517-L539 HydrophobicContact CE2-CD1 4.35Å
518T96.6Very high87.5Confident17 Ų1748.6 Ų48.610%0.10425%0.251CS..EExtended strand (participates in β ladder)trans-88.3148.1156.948.60000108.6F505 Y537 K538 V540F505-T518 HydrophobicContact CD1-CG2 3.56Å; F505-T518 HydrophobicContact CE1-CG2 3.31Å; F505-T518 HydrophobicContact CZ-CG2 4.31Å; T518-Y537 CarbonylContact O-C 3.53Å; T518-Y537 WeakPolarHBondContact O-CA 3.36Å; T518-Y537 WeakPolarHBondContact O-CB 3.43Å; T518-K538 PolarHBondContact N-O 2.9Å; T518-K538 PolarHBondContact O-N 2.83Å; T518-K538 PolarHBondContact OG1-O 3.43Å; T518-V540 HydrophobicContact CG2-CG2 3.56Å
519Y94.4Very high86.3Confident6 Ų653.7 Ų53.72%0.02427%0.273CS..EExtended strand (participates in β ladder)trans-138.4153.7176.969.7-76.5000110.2N261 I438 F499 D503 V506 L521 S536N261-Y519 PolarHBondContact ND2-O 2.87Å; I438-Y519 HydrophobicContact CD1-CD2 4.11Å; I438-Y519 HydrophobicContact CD1-CE2 4.34Å; I438-Y519 HydrophobicContact CD1-CG 4.45Å; F499-Y519 HydrophobicContact CD1-CE1 4.41Å; F499-Y519 HydrophobicContact CE1-CE1 4.37Å; F499-Y519 HydrophobicContact CE1-CE2 4.45Å; F499-Y519 AromaticContact CE1-CZ 3.9Å; D503-Y519 WeakPolarHBondContact O-CE1 3.47Å; D503-Y519 VanDerWaalsContact O-CZ 3.25Å; D503-Y519 PolarHBondContact O-OH 2.7Å; V506-Y519 HydrophobicContact CG2-CD1 4.02Å; V506-Y519 HydrophobicContact CG2-CE1 3.91Å; Y519-L521 HydrophobicContact CD2-CD1 4.08Å; Y519-L521 HydrophobicContact CD2-CD2 4.16Å; Y519-L521 HydrophobicContact CD2-CG 3.73Å; Y519-L521 HydrophobicContact CE2-CD1 3.75Å; Y519-L521 HydrophobicContact CE2-CG 3.85Å; Y519-S536 CarbonylContact C-O 3.53Å; Y519-S536 VanDerWaalsContact CA-O 3.3Å; Y519-S536 WeakPolarHBondContact CA-O 3.36Å
520T91.9Very high85.2Confident53 Ų5356.2 Ų56.233%0.32528%0.284SS..EExtended strand (participates in β ladder)trans-126.7123.6175.957.90000107.3N261 N535 S536N261-T520 VanDerWaalsContact ND2-CG2 3.34Å; N261-T520 WeakPolarHBondContact ND2-CG2 3.38Å; T520-N535 VanDerWaalsContact O-CA 3.3Å; T520-N535 WeakPolarHBondContact O-CA 3.17Å; T520-S536 PolarHBondContact N-O 2.96Å; T520-S536 PolarHBondContact O-N 2.94Å; T520-S536 PolarHBondContact OG1-N 2.85Å; T520-S536 PolarHBondContact OG1-O 2.86Å; T520-S536 PolarHBondContact OG1-OG 3.37Å
521L89.1Confident84.1Confident50 Ų5059.2 Ų59.226%0.26231%0.305SS..  trans-111.8138172.8-58.7179.7000109.4L426 I438 Q459 L460 Y519 N535L426-L521 HydrophobicContact CD1-CD1 3.52Å; L426-L521 HydrophobicContact CD2-CD1 3.95Å; L426-L521 HydrophobicContact CG-CD1 4.41Å; I438-L521 HydrophobicContact CG2-CD1 4.35Å; Q459-L521 HydrophobicContact CB-CD2 4.07Å; L460-L521 HydrophobicContact CB-CD2 4.27Å; Y519-L521 HydrophobicContact CD2-CD1 4.08Å; Y519-L521 HydrophobicContact CD2-CD2 4.16Å; Y519-L521 HydrophobicContact CD2-CG 3.73Å; Y519-L521 HydrophobicContact CE2-CD1 3.75Å; Y519-L521 HydrophobicContact CE2-CG 3.85Å; L521-N535 WeakPolarHBondContact CA-OD1 2.9Å; L521-N535 HydrophobicContact CD2-CB 4.22Å
522S81.3Confident83.2Confident22 Ų2261.6 Ų61.615%0.15432%0.316CS..  trans-98.5152.3176.9113.10000110.3D472 N524 N534 N535D472-S522 VanDerWaalsContact CG-OG 3.24Å; D472-S522 PolarHBondContact OD1-OG 3Å; D472-S522 PolarHBondContact OD2-OG 3.03Å; D472-S522 VanDerWaalsContact OD2-OG 3.1Å; S522-N524 PolarHBondContact OG-ND2 3.41Å; S522-N534 VanDerWaalsContact CB-CB 3.41Å; S522-N534 VanDerWaalsContact OG-CB 3.24Å; S522-N534 WeakPolarHBondContact OG-CB 3.36Å; S522-N535 PolarHBondContact N-OD1 3.33Å
523N72.4Confident82.1Confident111 Ų11162 Ų6259%0.59432%0.324SS*.  trans-127.557.3171.4-167.537.9000109.5R440 E525R440-N523 PolarHBondContact NH1-OD1 3.16Å; R440-N523 PolarHBondContact NH2-OD1 3.05Å; R440-N523 VanDerWaalsContact NH2-OD1 3.16Å; N523-E525 PolarHBondContact O-N 2.81Å
524N65.8Low81.2Confident47 Ų4762.4 Ų62.425%0.25133%0.326SS..  trans-72.1123.9-178.5-71.8-50.4000111.3D472 S522 K529 K530 N534D472-N524 PolarHBondContact OD2-ND2 3.22Å; S522-N524 PolarHBondContact OG-ND2 3.41Å; N524-K529 HydrophobicContact CB-CB 4.34Å; N524-K530 HydrophobicContact CB-CG 4.4Å; N524-K530 WeakPolarHBondContact O-CE 3.39Å; N524-N534 PolarHBondContact ND2-ND2 3.35Å
525E65.6Low80.8Confident174 Ų17462.4 Ų62.481%0.81333%0.326SS*.  trans-76.5-35.8170-62.5-173.6167.300111.4N523 I527N523-E525 PolarHBondContact O-N 2.81Å; E525-I527 PolarHBondContact O-N 3Å
526N69.6Low80.5Confident104 Ų10463.8 Ų63.856%0.55634%0.338SS*.  trans-68.6113.7-176.9-79-28.5000112.7L528 K529 K530N526-L528 VanDerWaalsContact C-N 3.3Å; N526-L528 PolarHBondContact O-N 3.21Å; N526-K529 HydrophobicContact CB-CB 4.25Å; N526-K529 HydrophobicContact CB-CD 4.29Å; N526-K529 HydrophobicContact CB-CG 4.14Å; N526-K529 WeakPolarHBondContact O-CB 3.23Å; N526-K529 PolarHBondContact O-N 3.09Å; N526-K530 PolarHBondContact O-N 2.82Å
527I68.3Low80.3Confident125 Ų12564 Ų6464%0.64134%0.339SS*.THydrogen-bonded Turntrans-54-41.2-177.2-62169.9000112.8E525 K529 K530E525-I527 PolarHBondContact O-N 3Å; I527-K529 VanDerWaalsContact C-N 3.29Å; I527-K529 PolarHBondContact O-N 3.05Å; I527-K530 WeakPolarHBondContact O-CB 3.14Å; I527-K530 PolarHBondContact O-N 3.5Å
528L68.3Low80.1Confident150 Ų15070.6 Ų70.679%0.78537%0.367SS*.THydrogen-bonded Turntrans-63.9-36.3179-67.3173.4000112.1N526 K530 S531N526-L528 VanDerWaalsContact C-N 3.3Å; N526-L528 PolarHBondContact O-N 3.21Å; L528-K530 VanDerWaalsContact C-N 3.3Å; L528-K530 PolarHBondContact O-N 3.16Å; L528-S531 PolarHBondContact O-OG 3.45Å; L528-S531 VanDerWaalsContact O-OG 3.04Å
529K73.9Confident80.1Confident109 Ų10971 Ų7147%0.47437%0.369SS..G310 helixtrans-71.6-27.5178.8-67.8-170.8178.4-176.40111.9N524 N526 I527 S531 F532 N534N524-K529 HydrophobicContact CB-CB 4.34Å; N526-K529 HydrophobicContact CB-CB 4.25Å; N526-K529 HydrophobicContact CB-CD 4.29Å; N526-K529 HydrophobicContact CB-CG 4.14Å; N526-K529 WeakPolarHBondContact O-CB 3.23Å; N526-K529 PolarHBondContact O-N 3.09Å; I527-K529 VanDerWaalsContact C-N 3.29Å; I527-K529 PolarHBondContact O-N 3.05Å; K529-S531 PolarHBondContact O-N 3.48Å; K529-S531 VanDerWaalsContact O-N 3.1Å; K529-F532 WeakPolarHBondContact O-CD2 3.47Å; K529-F532 PolarHBondContact O-N 3.2Å; K529-F532 VanDerWaalsContact O-N 3.14Å; K529-N534 PolarHBondContact O-ND2 2.84Å
530K76.1Confident80.1Confident52 Ų5272.8 Ų72.823%0.22638%0.38CS..G310 helixtrans-59.7-22.5-178.1-68.8-171.3175.2-173.20115N471 D472 Y473 N524 N526 I527 L528N471-K530 WeakPolarHBondContact CB-O 3.44Å; D472-K530 HydrophobicContact CB-CB 3.88Å; D472-K530 HydrophobicContact CB-CD 4.42Å; D472-K530 HydrophobicContact CB-CG 3.95Å; D472-K530 PolarHBondContact N-O 3.28Å; D472-K530 WeakPolarHBondContact OD2-CA 3.41Å; Y473-K530 HydrophobicContact CD2-CB 4.47Å; Y473-K530 HydrophobicContact CE1-CD 4.38Å; Y473-K530 HydrophobicContact CE2-CB 3.71Å; N524-K530 HydrophobicContact CB-CG 4.4Å; N524-K530 WeakPolarHBondContact O-CE 3.39Å; N526-K530 PolarHBondContact O-N 2.82Å; I527-K530 WeakPolarHBondContact O-CB 3.14Å; I527-K530 PolarHBondContact O-N 3.5Å; L528-K530 VanDerWaalsContact C-N 3.3Å; L528-K530 PolarHBondContact O-N 3.16Å
531S72.4Confident80.3Confident67 Ų6770.9 Ų70.947%0.46937%0.371SS..G310 helixtrans-78.1-18.4179.766.90000114.4L528 K529L528-S531 PolarHBondContact O-OG 3.45Å; L528-S531 VanDerWaalsContact O-OG 3.04Å; K529-S531 PolarHBondContact O-N 3.48Å; K529-S531 VanDerWaalsContact O-N 3.1Å
532F75.8Confident80.6Confident129 Ų12972.4 Ų72.457%0.56638%0.377SS*.SBendtrans-78.1163.3179.8-62.2-66.3000111.9N471 K529 N534N471-F532 WeakPolarHBondContact CA-O 3.46Å; N471-F532 WeakPolarHBondContact CB-O 3.34Å; K529-F532 WeakPolarHBondContact O-CD2 3.47Å; K529-F532 PolarHBondContact O-N 3.2Å; K529-F532 VanDerWaalsContact O-N 3.14Å; F532-N534 PolarHBondContact O-N 3.39Å; F532-N534 PolarHBondContact O-ND2 2.98Å
533A71.1Confident81.4Confident41 Ų4172.3 Ų72.334%0.33937%0.373SS..  trans-6973.6173.900000111.2A469 V477 L479A469-A533 HydrophobicContact CB-CB 4.04Å; V477-A533 HydrophobicContact CB-CB 3.93Å; V477-A533 HydrophobicContact CG1-CB 3.8Å; V477-A533 HydrophobicContact CG2-CB 4.4Å; L479-A533 HydrophobicContact CD2-CB 4.32Å
534N79.3Confident82.5Confident39 Ų3971 Ų7121%0.20937%0.371CS..  trans-88.6-23.3-175.6-55-40.5000112.6T470 D472 S522 N524 K529 F532T470-N534 PolarHBondContact O-N 2.66Å; D472-N534 PolarHBondContact OD2-ND2 2.58Å; S522-N534 VanDerWaalsContact CB-CB 3.41Å; S522-N534 VanDerWaalsContact OG-CB 3.24Å; S522-N534 WeakPolarHBondContact OG-CB 3.36Å; N524-N534 PolarHBondContact ND2-ND2 3.35Å; K529-N534 PolarHBondContact O-ND2 2.84Å; F532-N534 PolarHBondContact O-N 3.39Å; F532-N534 PolarHBondContact O-ND2 2.98Å
535N90Very high83.8Confident0 Ų069.2 Ų69.20%036%0.361CS..EExtended strand (participates in β ladder)trans-107.1129.6178.8-56.6-44.7000108.3Q459 L460 A469 T470 N471 D472 T520 L521 S522Q459-N535 PolarHBondContact O-ND2 3.31Å; L460-N535 HydrophobicContact CD1-CB 4.08Å; A469-N535 CarbonylContact C-O 3.48Å; A469-N535 WeakPolarHBondContact CA-O 3.28Å; A469-N535 WeakPolarHBondContact CB-O 3.32Å; T470-N535 PolarHBondContact N-O 3.02Å; T470-N535 PolarHBondContact O-N 2.84Å; T470-N535 VanDerWaalsContact O-N 3.11Å; T470-N535 WeakPolarHBondContact OG1-CB 3.19Å; N471-N535 PolarHBondContact O-ND2 3.21Å; D472-N535 PolarHBondContact OD1-ND2 2.95Å; T520-N535 VanDerWaalsContact O-CA 3.3Å; T520-N535 WeakPolarHBondContact O-CA 3.17Å; L521-N535 WeakPolarHBondContact CA-OD1 2.9Å; L521-N535 HydrophobicContact CD2-CB 4.22Å; S522-N535 PolarHBondContact N-OD1 3.33Å
536S92.1Very high85Confident43 Ų4366.2 Ų66.230%0.30136%0.359SS..EExtended strand (participates in β ladder)trans-149.4157.7-176.678.40000111.8G468 Y519 T520G468-S536 WeakPolarHBondContact O-CA 3.14Å; Y519-S536 CarbonylContact C-O 3.53Å; Y519-S536 VanDerWaalsContact CA-O 3.3Å; Y519-S536 WeakPolarHBondContact CA-O 3.36Å; T520-S536 PolarHBondContact N-O 2.96Å; T520-S536 PolarHBondContact O-N 2.94Å; T520-S536 PolarHBondContact OG1-N 2.85Å; T520-S536 PolarHBondContact OG1-O 2.86Å; T520-S536 PolarHBondContact OG1-OG 3.37Å
537Y94.7Very high85.9Confident5 Ų564.2 Ų64.22%0.0235%0.351CS..EExtended strand (participates in β ladder)trans-136.7158.1170.169.1-87.2000111.7L460 I461 F462 D463 S464 K467 G468 Y517 T518L460-Y537 HydrophobicContact CD1-CD1 3.96Å; L460-Y537 HydrophobicContact CD2-CD1 3.95Å; L460-Y537 HydrophobicContact CD2-CG 4.34Å; L460-Y537 HydrophobicContact CG-CD1 4.03Å; I461-Y537 VanDerWaalsContact O-CE1 3.31Å; I461-Y537 WeakPolarHBondContact O-CE1 3.27Å; F462-Y537 HydrophobicContact CB-CE1 4.43Å; F462-Y537 AromaticContact CD1-CD1 3.89Å; F462-Y537 HydrophobicContact CD1-CD1 3.89Å; F462-Y537 AromaticContact CD1-CD2 3.55Å; F462-Y537 HydrophobicContact CD1-CD2 3.55Å; F462-Y537 HydrophobicContact CD1-CE1 4Å; F462-Y537 AromaticContact CD1-CE2 3.68Å; F462-Y537 HydrophobicContact CD1-CE2 3.68Å; F462-Y537 AromaticContact CD1-CG 3.64Å; F462-Y537 HydrophobicContact CD1-CG 3.64Å; F462-Y537 AromaticContact CD1-CZ 3.9Å; F462-Y537 HydrophobicContact CE1-CD1 4.01Å; F462-Y537 AromaticContact CE1-CD2 3.67Å; F462-Y537 HydrophobicContact CE1-CD2 3.67Å; F462-Y537 HydrophobicContact CE1-CE2 4.28Å; F462-Y537 AromaticContact CE1-CG 3.5Å; F462-Y537 HydrophobicContact CE1-CG 3.5Å; F462-Y537 VanDerWaalsContact CE1-CG 3.5Å; F462-Y537 HydrophobicContact CG-CD1 4.36Å; F462-Y537 HydrophobicContact CG-CE1 4.24Å; F462-Y537 HydrophobicContact CZ-CG 4.29Å; D463-Y537 PolarHBondContact N-OH 2.96Å; S464-Y537 PolarHBondContact N-OH 3.13Å; S464-Y537 VanDerWaalsContact N-OH 3.1Å; S464-Y537 WeakPolarHBondContact O-CE2 3.31Å; S464-Y537 PolarHBondContact O-OH 2.78Å; K467-Y537 VanDerWaalsContact CA-O 3.3Å; K467-Y537 WeakPolarHBondContact CA-O 3.49Å; K467-Y537 WeakPolarHBondContact CB-O 3.39Å; G468-Y537 VanDerWaalsContact N-CZ 3.29Å; G468-Y537 PolarHBondContact N-O 2.96Å; G468-Y537 WeakPolarHBondContact O-CD1 3.33Å; G468-Y537 PolarHBondContact O-N 3.43Å; Y517-Y537 AromaticContact CD1-CD2 3.58Å; Y517-Y537 HydrophobicContact CD1-CD2 3.58Å; Y517-Y537 HydrophobicContact CD1-CE2 4.09Å; Y517-Y537 AromaticContact CE1-CD2 3.87Å; Y517-Y537 HydrophobicContact CE1-CD2 3.87Å; Y517-Y537 AromaticContact CE1-CE2 3.89Å; Y517-Y537 HydrophobicContact CE1-CE2 3.89Å; Y517-Y537 HydrophobicContact CG-CD2 4.43Å; T518-Y537 CarbonylContact O-C 3.53Å; T518-Y537 WeakPolarHBondContact O-CA 3.36Å; T518-Y537 WeakPolarHBondContact O-CB 3.43Å
538K93.8Very high86.9Confident138 Ų13858.4 Ų58.460%0.632%0.322SS*.EExtended strand (participates in β ladder)trans-142.9136.4177.2-172.2-171.2169.2-1720110.1Y517 T518Y517-K538 WeakPolarHBondContact CA-O 3.39Å; T518-K538 PolarHBondContact N-O 2.9Å; T518-K538 PolarHBondContact O-N 2.83Å; T518-K538 PolarHBondContact OG1-O 3.43Å
539L95.9Very high88Confident27 Ų2758 Ų5814%0.14132%0.321CS..EExtended strand (participates in β ladder)trans-64.7131.9170.5-177.868000110.1I465 H466 R515 Y517 E542I465-L539 HydrophobicContact CG2-CD2 4.2Å; H466-L539 WeakPolarHBondContact O-CB 3.43Å; H466-L539 PolarHBondContact O-N 3.16Å; R515-L539 HydrophobicContact CB-CD1 3.83Å; R515-L539 HydrophobicContact CG-CD1 4.3Å; Y517-L539 HydrophobicContact CD1-CB 4.15Å; Y517-L539 HydrophobicContact CD1-CD1 4.31Å; Y517-L539 HydrophobicContact CE1-CB 3.76Å; Y517-L539 HydrophobicContact CE1-CD1 3.77Å; Y517-L539 HydrophobicContact CE1-CG 4.38Å; Y517-L539 HydrophobicContact CE2-CD1 4.35Å; L539-E542 HydrophobicContact CD1-CG 4Å; L539-E542 HydrophobicContact CD2-CG 3.85Å; L539-E542 WeakPolarHBondContact CD2-OE1 3.31Å; L539-E542 HydrophobicContact CG-CG 4.32Å
540V95Very high88.9Confident43 Ų4354.9 Ų54.926%0.26131%0.307SS..EExtended strand (participates in β ladder)trans-112.2-38.4179.5-1740000111.6V256 T259 L516 T518V256-V540 HydrophobicContact CG1-CB 4.25Å; V256-V540 HydrophobicContact CG1-CG1 3.45Å; V256-V540 VanDerWaalsContact CG1-CG1 3.45Å; T259-V540 HydrophobicContact CG2-CG1 3.85Å; T259-V540 WeakPolarHBondContact OG1-CG1 3.48Å; L516-V540 PolarHBondContact O-N 3.31Å; T518-V540 HydrophobicContact CG2-CG2 3.56Å
541G95.1Very high89.8Confident12 Ų1252.4 Ų52.412%0.12430%0.297CS..EExtended strand (participates in β ladder)trans-155.1151.7179.800000112.3L516L516-G541 PolarHBondContact N-O 2.75Å; L516-G541 PolarHBondContact O-N 2.83Å
542E96.5Very high90.8Very high83 Ų8349.9 Ų49.939%0.38828%0.279SS..EExtended strand (participates in β ladder)trans-123.4133.3172.5-58.8-166.8145.900108.8I513 R515 L539I513-E542 HydrophobicContact CG2-CB 4.36Å; R515-E542 WeakPolarHBondContact CD-OE1 3.25Å; R515-E542 HydrophobicContact CG-CG 4.08Å; R515-E542 IonicContact CZ-OE1 3.72Å; R515-E542 IonicContact NE-OE1 2.91Å; R515-E542 PolarHBondContact NE-OE1 2.76Å; R515-E542 IonicContact NH2-OE1 3.63Å; L539-E542 HydrophobicContact CD1-CG 4Å; L539-E542 HydrophobicContact CD2-CG 3.85Å; L539-E542 WeakPolarHBondContact CD2-OE1 3.31Å; L539-E542 HydrophobicContact CG-CG 4.32Å
543F97.1Very high91.8Very high19 Ų1943.9 Ų43.98%0.08325%0.253CS..EExtended strand (participates in β ladder)trans-127.882.2-176.9-51.2-83.4000108.1V256 I514 L516 L577 L579V256-F543 HydrophobicContact CB-CZ 4.34Å; V256-F543 HydrophobicContact CG1-CZ 4.25Å; V256-F543 HydrophobicContact CG2-CE1 4.47Å; V256-F543 HydrophobicContact CG2-CZ 4.03Å; I514-F543 HydrophobicContact CB-CB 4.36Å; I514-F543 PolarHBondContact N-O 3.27Å; I514-F543 VanDerWaalsContact N-O 3.17Å; I514-F543 PolarHBondContact O-N 2.86Å; L516-F543 HydrophobicContact CB-CE2 4.06Å; F543-L577 HydrophobicContact CB-CD2 3.74Å; F543-L577 HydrophobicContact CG-CD2 4.14Å; F543-L579 HydrophobicContact CD1-CD2 4.01Å; F543-L579 HydrophobicContact CD2-CD2 3.62Å; F543-L579 HydrophobicContact CE1-CD2 3.85Å; F543-L579 HydrophobicContact CE2-CD2 3.46Å; F543-L579 VanDerWaalsContact CE2-CD2 3.46Å; F543-L579 HydrophobicContact CG-CD2 3.89Å; F543-L579 HydrophobicContact CZ-CD2 3.57Å
544P96.1Very high93.1Very high84 Ų8442 Ų4255%0.54524%0.237SC..EExtended strand (participates in β ladder)trans-73.2139.2176.730.4-33.9000110.9I513I513-P544 HydrophobicContact CG1-CB 4.19Å
545I94.3Very high94Very high10 Ų1040.7 Ų40.75%0.05123%0.232CC..  trans-108.291.4169.8-64.5174.8000107.2N512 I514 T547 C548 L551 C567N512-I545 PolarHBondContact ND2-O 2.84Å; N512-I545 PolarHBondContact O-N 2.74Å; I514-I545 HydrophobicContact CD1-CD1 4.37Å; I545-T547 WeakPolarHBondContact CG2-OG1 3.48Å; I545-T547 PolarHBondContact O-N 3.37Å; I545-C548 PolarHBondContact O-N 2.74Å; I545-L551 HydrophobicContact CB-CD2 4.47Å; I545-L551 HydrophobicContact CD1-CD1 4.27Å; I545-L551 HydrophobicContact CD1-CD2 3.92Å; I545-C567 HydrophobicContact CD1-CB 3.69Å
546S90Very high94.3Very high110 Ų11041.4 Ų41.477%0.76924%0.237SC*.THydrogen-bonded Turntrans-67.7-14.7-171.553.30000114.7C548S546-C548 VanDerWaalsContact C-N 3.29Å; S546-C548 PolarHBondContact O-N 3.24Å
547T87.3Confident94.5Very high63 Ų6339.4 Ų39.439%0.38722%0.222SC..THydrogen-bonded Turntrans-70.8-24.6-178.347.30000113I545 R573I545-T547 WeakPolarHBondContact CG2-OG1 3.48Å; I545-T547 PolarHBondContact O-N 3.37Å; T547-R573 VanDerWaalsContact CG2-NH1 3.29Å
548C90.4Very high94.5Very high3 Ų340 Ų402%0.0223%0.226CC..  trans-121.4152-179.373.40000111.8N512 I545 S546 D571N512-C548 WeakPolarHBondContact CB-O 3.38Å; N512-C548 PolarHBondContact ND2-O 3.33Å; N512-C548 VanDerWaalsContact ND2-O 3.16Å; I545-C548 PolarHBondContact O-N 2.74Å; S546-C548 VanDerWaalsContact C-N 3.29Å; S546-C548 PolarHBondContact O-N 3.24Å; C548-D571 HydrophobicContact CB-CB 4.24Å; C548-D571 WeakPolarHBondContact CB-OD1 3.27Å
549N91.2Very high94.3Very high142 Ų14235.4 Ų35.476%0.75921%0.208SC*.SBendtrans-75.4-31176.2-72.1-18.6000112.2S570N549-S570 PolarHBondContact N-OG 3.21Å
550Q92.3Very high94Very high42 Ų4235.9 Ų35.920%0.19621%0.209CC..SBendtrans-150.5139-178.2-176.7176.4-6.600110.6H493 K511 S570H493-Q550 PolarHBondContact NE2-NE2 2.87Å; K511-Q550 WeakPolarHBondContact O-CA 3.29Å; Q550-S570 PolarHBondContact N-OG 3.03Å; Q550-S570 WeakPolarHBondContact O-CB 3.46Å; Q550-S570 PolarHBondContact O-N 2.88Å; Q550-S570 PolarHBondContact O-OG 2.95Å
551L95.6Very high93.8Very high1 Ų138.5 Ų38.51%0.00522%0.215CC..EExtended strand (participates in β ladder)trans-82122.7168-71.3169000109.8V509 K511 I514 I545 V554 C567 A568V509-L551 HydrophobicContact CG1-CB 3.88Å; V509-L551 HydrophobicContact CG1-CD1 3.9Å; K511-L551 PolarHBondContact O-N 2.92Å; I514-L551 HydrophobicContact CD1-CD1 3.93Å; I514-L551 HydrophobicContact CG1-CD1 3.59Å; I545-L551 HydrophobicContact CB-CD2 4.47Å; I545-L551 HydrophobicContact CD1-CD1 4.27Å; I545-L551 HydrophobicContact CD1-CD2 3.92Å; L551-V554 HydrophobicContact CB-CG2 4.18Å; L551-V554 HydrophobicContact CD1-CG2 4.1Å; L551-C567 HydrophobicContact CD2-CB 4.1Å; L551-A568 CarbonylContact C-O 3.45Å; L551-A568 WeakPolarHBondContact CA-O 3.38Å; L551-A568 WeakPolarHBondContact CD2-O 3.38Å
552T94.2Very high93.7Very high14 Ų1438 Ų389%0.08621%0.209CC..EExtended strand (participates in β ladder)trans-92.8-26.8-174.655.70000112.9A568 I596T552-A568 PolarHBondContact N-O 3.24Å; T552-A568 PolarHBondContact OG1-O 3.44Å; T552-I596 WeakPolarHBondContact CB-O 3.35Å; T552-I596 PolarHBondContact OG1-O 3.05Å
553S95.7Very high93.5Very high3 Ų334.8 Ų34.82%0.02119%0.194CC..EExtended strand (participates in β ladder)trans-153.6139.1174.3-173.70000109.8A568 I599S553-A568 PolarHBondContact O-N 2.77Å; S553-I599 WeakPolarHBondContact OG-CG1 3.46Å; S553-I599 PolarHBondContact OG-N 2.95Å
554V98Very high93.5Very high1 Ų134.1 Ų34.11%0.00619%0.191CC..EExtended strand (participates in β ladder)trans-137.4128.9172.8-179.50000107.4I496 Y507 V509 I514 L551 L565 V566 C567I496-V554 HydrophobicContact CD1-CB 4.12Å; I496-V554 HydrophobicContact CD1-CG2 4.28Å; Y507-V554 HydrophobicContact CE2-CB 4.47Å; Y507-V554 HydrophobicContact CE2-CG1 3.83Å; V509-V554 HydrophobicContact CG1-CG2 4.35Å; V509-V554 HydrophobicContact CG2-CB 4.21Å; V509-V554 HydrophobicContact CG2-CG2 3.99Å; I514-V554 HydrophobicContact CD1-CG1 4.24Å; I514-V554 HydrophobicContact CD1-CG2 4.33Å; L551-V554 HydrophobicContact CB-CG2 4.18Å; L551-V554 HydrophobicContact CD1-CG2 4.1Å; V554-L565 HydrophobicContact CG1-CB 4.47Å; V554-L565 HydrophobicContact CG1-CD2 4.07Å; V554-L565 HydrophobicContact CG1-CG 4.38Å; V554-V566 CarbonylContact C-O 3.59Å; V554-V566 VanDerWaalsContact CA-O 3.31Å; V554-V566 WeakPolarHBondContact CA-O 3.29Å; V554-C567 HydrophobicContact CG2-CB 4.38Å
555A98.2Very high93.5Very high12 Ų1230.1 Ų30.110%0.09917%0.165CC..EExtended strand (participates in β ladder)trans-127.7144.7-179.800000111.1L565 V566 I599 L601A555-L565 WeakPolarHBondContact O-CA 3.3Å; A555-V566 PolarHBondContact N-O 2.59Å; A555-V566 PolarHBondContact O-N 2.72Å; A555-I599 HydrophobicContact CB-CB 3.86Å; A555-I599 HydrophobicContact CB-CG2 3.7Å; A555-L601 HydrophobicContact CB-CD1 4.01Å; A555-L601 HydrophobicContact CB-CD2 4.01Å; A555-L601 HydrophobicContact CB-CG 3.87Å
556S97.3Very high93.7Very high15 Ų1529.6 Ų29.611%0.10516%0.162CC..EExtended strand (participates in β ladder)trans-148.4150.1-179.857.50000110.1Y507Y507-S556 WeakPolarHBondContact CE1-OG 3.29Å; Y507-S556 WeakPolarHBondContact OH-CB 3.38Å; Y507-S556 PolarHBondContact OH-OG 3.28Å
557V95.2Very high94.1Very high0 Ų024.4 Ų24.40%013%0.126CC..  trans-84.4136.8170.5-178.70000110.2F245 L559 F560 L601 Q603F245-V557 HydrophobicContact CB-CG2 3.86Å; F245-V557 HydrophobicContact CD1-CG2 4.36Å; F245-V557 HydrophobicContact CG-CG2 4.1Å; V557-L559 HydrophobicContact CG1-CB 4.35Å; V557-F560 HydrophobicContact CB-CE2 4.26Å; V557-F560 HydrophobicContact CB-CZ 4.45Å; V557-F560 HydrophobicContact CG1-CD1 4.15Å; V557-F560 HydrophobicContact CG1-CD2 3.92Å; V557-F560 HydrophobicContact CG1-CE1 3.86Å; V557-F560 HydrophobicContact CG1-CE2 3.61Å; V557-F560 HydrophobicContact CG1-CG 4.19Å; V557-F560 HydrophobicContact CG1-CZ 3.59Å; V557-F560 HydrophobicContact CG2-CE2 4.46Å; V557-F560 HydrophobicContact CG2-CZ 4.39Å; V557-L601 HydrophobicContact CG2-CB 4.49Å; V557-L601 HydrophobicContact CG2-CD1 3.74Å; V557-Q603 HydrophobicContact CG1-CB 4.27Å; V557-Q603 HydrophobicContact CG2-CB 4.01Å
558N95Very high94.5Very high18 Ų1821.4 Ų21.410%0.09611%0.107CC..  trans-126.64.1174.7-167.942.6000113T422 F499 Y500 Y501 M502 D503T422-N558 WeakPolarHBondContact CG2-O 3.31Å; F499-N558 VanDerWaalsContact CB-ND2 3.32Å; F499-N558 WeakPolarHBondContact CB-ND2 3.5Å; F499-N558 WeakPolarHBondContact O-CB 3.28Å; Y500-N558 VanDerWaalsContact CA-OD1 3.28Å; Y500-N558 WeakPolarHBondContact CA-OD1 3.36Å; Y500-N558 PolarHBondContact N-OD1 3.09Å; Y501-N558 PolarHBondContact N-OD1 2.97Å; M502-N558 WeakPolarHBondContact CA-OD1 3.44Å; M502-N558 PolarHBondContact N-OD1 2.87Å; M502-N558 VanDerWaalsContact SD-O 3.38Å; D503-N558 PolarHBondContact N-OD1 2.96Å; D503-N558 VanDerWaalsContact N-OD1 3.09Å; D503-N558 PolarHBondContact OD1-ND2 3.44Å
559L89Confident94.6Very high41 Ų4121.3 Ų21.322%0.21511%0.107CC..SBendtrans-82.6-22.7178.3-67.3176000113.5M502 V557 Q603 L606M502-L559 WeakPolarHBondContact CE-O 2.98Å; M502-L559 VanDerWaalsContact SD-O 3.35Å; V557-L559 HydrophobicContact CG1-CB 4.35Å; L559-Q603 HydrophobicContact CD1-CG 4.07Å; L559-L606 HydrophobicContact CD2-CD2 4.08Å; L559-L606 HydrophobicContact CD2-CG 4.26Å
560F90Very high94.6Very high37 Ų3715.9 Ų15.916%0.1628%0.08CC..SBendtrans-149.1170.4176.546.5-101.3000108.9F245 I246 M502 V557 S562 Y624F245-F560 HydrophobicContact CB-CE2 4.38Å; I246-F560 HydrophobicContact CB-CD2 4.16Å; I246-F560 HydrophobicContact CB-CE2 3.9Å; I246-F560 HydrophobicContact CG1-CD2 3.9Å; I246-F560 HydrophobicContact CG1-CE2 4.15Å; M502-F560 WeakPolarHBondContact SD-CA 3.34Å; M502-F560 PolarHBondContact SD-N 3.03Å; V557-F560 HydrophobicContact CB-CE2 4.26Å; V557-F560 HydrophobicContact CB-CZ 4.45Å; V557-F560 HydrophobicContact CG1-CD1 4.15Å; V557-F560 HydrophobicContact CG1-CD2 3.92Å; V557-F560 HydrophobicContact CG1-CE1 3.86Å; V557-F560 HydrophobicContact CG1-CE2 3.61Å; V557-F560 HydrophobicContact CG1-CG 4.19Å; V557-F560 HydrophobicContact CG1-CZ 3.59Å; V557-F560 HydrophobicContact CG2-CE2 4.46Å; V557-F560 HydrophobicContact CG2-CZ 4.39Å; F560-S562 PolarHBondContact O-N 3.39Å; F560-S562 VanDerWaalsContact O-N 3.15Å; F560-Y624 AromaticContact CE1-CD1 3.8Å; F560-Y624 HydrophobicContact CE1-CD1 3.8Å; F560-Y624 AromaticContact CE1-CE1 3.53Å; F560-Y624 HydrophobicContact CE1-CE1 3.53Å; F560-Y624 AromaticContact CZ-CD1 3.43Å; F560-Y624 HydrophobicContact CZ-CD1 3.43Å; F560-Y624 VanDerWaalsContact CZ-CD1 3.43Å; F560-Y624 AromaticContact CZ-CE1 3.7Å; F560-Y624 HydrophobicContact CZ-CE1 3.7Å; F560-Y624 AromaticContact CZ-CG 3.98Å; F560-Y624 HydrophobicContact CZ-CG 3.98Å
561Y90.8Very high94.6Very high99 Ų9916.3 Ų16.339%0.3888%0.084SC..  trans-63.5118.9176.8-64.1-62000110.7A247 Y501 M502A247-Y561 VanDerWaalsContact CB-O 3.27Å; A247-Y561 WeakPolarHBondContact CB-O 3.5Å; A247-Y561 PolarHBondContact N-O 2.88Å; Y501-Y561 HydrophobicContact CD1-CD1 4.08Å; Y501-Y561 AromaticContact CD1-CE1 3.98Å; Y501-Y561 HydrophobicContact CD1-CE1 3.98Å; Y501-Y561 AromaticContact CD2-CD1 3.89Å; Y501-Y561 HydrophobicContact CD2-CD1 3.89Å; Y501-Y561 AromaticContact CE1-CD1 3.77Å; Y501-Y561 HydrophobicContact CE1-CD1 3.77Å; Y501-Y561 AromaticContact CE1-CE1 3.66Å; Y501-Y561 HydrophobicContact CE1-CE1 3.66Å; Y501-Y561 AromaticContact CE2-CD1 3.54Å; Y501-Y561 HydrophobicContact CE2-CD1 3.54Å; Y501-Y561 HydrophobicContact CE2-CE1 4.3Å; Y501-Y561 HydrophobicContact CE2-CG 4.32Å; Y501-Y561 HydrophobicContact CG-CD1 4.14Å; Y501-Y561 HydrophobicContact CG-CE1 4.45Å; Y501-Y561 AromaticContact CZ-CD1 3.48Å; Y501-Y561 VanDerWaalsContact CZ-CD1 3.48Å; Y501-Y561 AromaticContact CZ-CE1 3.84Å; M502-Y561 HydrophobicContact CB-CE1 4.19Å; M502-Y561 HydrophobicContact CG-CD1 3.87Å; M502-Y561 HydrophobicContact CG-CE1 3.65Å; M502-Y561 HydrophobicContact CG-CG 4.45Å
562S92.8Very high94.3Very high1 Ų120.7 Ų20.71%0.00710%0.1CC..  trans-130.9147.6171.4-170.30000107.9F245 Y500 F560 L564F245-S562 WeakPolarHBondContact O-CA 3.24Å; F245-S562 WeakPolarHBondContact O-CB 3.32Å; F245-S562 PolarHBondContact O-OG 3.4Å; Y500-S562 PolarHBondContact OH-O 3.25Å; F560-S562 PolarHBondContact O-N 3.39Å; F560-S562 VanDerWaalsContact O-N 3.15Å; S562-L564 PolarHBondContact OG-N 2.97Å
563Y93.7Very high94.2Very high16 Ų1622.1 Ų22.16%0.06310%0.104CC..  trans-104.3-6172.5-51.2-41.6000112.5A247 Y249 L251 L257 Y500 Y501 D578 L579 N580A247-Y563 HydrophobicContact CB-CD1 4.5Å; A247-Y563 HydrophobicContact CB-CD2 4.11Å; A247-Y563 HydrophobicContact CB-CE1 4.06Å; A247-Y563 HydrophobicContact CB-CE2 3.62Å; Y249-Y563 HydrophobicContact CD2-CD2 4.25Å; Y249-Y563 AromaticContact CD2-CE2 3.85Å; Y249-Y563 HydrophobicContact CD2-CE2 3.85Å; Y249-Y563 HydrophobicContact CE1-CD2 4.46Å; Y249-Y563 AromaticContact CE2-CD2 3.66Å; Y249-Y563 HydrophobicContact CE2-CD2 3.66Å; Y249-Y563 AromaticContact CE2-CE2 3.74Å; Y249-Y563 HydrophobicContact CE2-CE2 3.74Å; Y249-Y563 HydrophobicContact CG-CE2 4.38Å; Y249-Y563 AromaticContact CZ-CD2 3.77Å; Y249-Y563 VanDerWaalsContact O-CE2 3.24Å; Y249-Y563 WeakPolarHBondContact O-CE2 3.46Å; Y249-Y563 PolarHBondContact O-OH 3.19Å; L251-Y563 HydrophobicContact CD1-CD1 4.27Å; L251-Y563 HydrophobicContact CD1-CE1 3.69Å; L257-Y563 HydrophobicContact CD1-CD1 3.71Å; L257-Y563 HydrophobicContact CD1-CE1 4.32Å; Y500-Y563 WeakPolarHBondContact OH-CA 3.04Å; Y500-Y563 PolarHBondContact OH-O 2.83Å; Y501-Y563 HydrophobicContact CE2-CD1 4.02Å; Y501-Y563 AromaticContact CE2-CE1 3.77Å; Y501-Y563 HydrophobicContact CE2-CE1 3.77Å; Y563-D578 WeakPolarHBondContact CB-OD1 3.46Å; Y563-D578 WeakPolarHBondContact O-CA 3.39Å; Y563-L579 PolarHBondContact O-N 2.99Å; Y563-N580 HydrophobicContact CD1-CB 4.19Å; Y563-N580 HydrophobicContact CD2-CB 3.89Å; Y563-N580 HydrophobicContact CE2-CB 4.47Å; Y563-N580 WeakPolarHBondContact CE2-ND2 3.41Å; Y563-N580 HydrophobicContact CG-CB 3.74Å
564L95.6Very high94.1Very high4 Ų422 Ų222%0.02110%0.103CC..EExtended strand (participates in β ladder)trans-103.3136.1-166-56-175.8000112.4L243 S244 F245 S562 I576 L577 D578 I585 L641L243-L564 HydrophobicContact CD2-CD1 4.15Å; S244-L564 WeakPolarHBondContact O-CD1 3.41Å; F245-L564 HydrophobicContact CD1-CB 4.39Å; S562-L564 PolarHBondContact OG-N 2.97Å; L564-I576 HydrophobicContact CB-CG2 4.49Å; L564-I576 HydrophobicContact CD1-CG2 4.41Å; L564-I576 HydrophobicContact CD2-CG2 4.34Å; L564-L577 CarbonylContact C-O 3.54Å; L564-L577 WeakPolarHBondContact CA-O 3.45Å; L564-D578 HydrophobicContact CD2-CB 3.77Å; L564-I585 HydrophobicContact CD2-CD1 3.89Å; L564-L641 HydrophobicContact CD1-CD1 4.01Å
565L97.9Very high94Very high0 Ų022.1 Ų22.10%010%0.104CC..EExtended strand (participates in β ladder)trans-115.5131166.3-87.363.6000109.1Y500 Y507 I514 V554 A555 L577 L579Y500-L565 HydrophobicContact CD2-CD1 4.22Å; Y500-L565 HydrophobicContact CE1-CD1 4.4Å; Y500-L565 HydrophobicContact CE2-CD1 3.55Å; Y507-L565 HydrophobicContact CD1-CD2 4.34Å; Y507-L565 HydrophobicContact CD2-CD2 4.39Å; Y507-L565 HydrophobicContact CE1-CD2 4.2Å; Y507-L565 HydrophobicContact CE1-CG 4.49Å; Y507-L565 HydrophobicContact CE2-CD2 4.27Å; Y507-L565 HydrophobicContact CG-CD2 4.41Å; I514-L565 HydrophobicContact CD1-CD2 4.26Å; I514-L565 HydrophobicContact CG2-CD2 3.97Å; V554-L565 HydrophobicContact CG1-CB 4.47Å; V554-L565 HydrophobicContact CG1-CD2 4.07Å; V554-L565 HydrophobicContact CG1-CG 4.38Å; A555-L565 WeakPolarHBondContact O-CA 3.3Å; L565-L577 HydrophobicContact CB-CB 4.23Å; L565-L577 PolarHBondContact N-O 3.02Å; L565-L577 PolarHBondContact O-N 3.26Å; L565-L579 HydrophobicContact CD1-CD1 3.5Å; L565-L579 HydrophobicContact CD1-CG 3.98Å; L565-L579 HydrophobicContact CD2-CD1 4.18Å; L565-L579 HydrophobicContact CG-CD1 4.49Å
566V97.8Very high93.9Very high0 Ų021.6 Ų21.60%010%0.099CC..EExtended strand (participates in β ladder)trans-96.3120.3171.4-171.70000108.1F245 V554 A555 L574 I576 I599 L601 Y627F245-V566 HydrophobicContact CE1-CG2 3.58Å; F245-V566 HydrophobicContact CZ-CG2 3.82Å; V554-V566 CarbonylContact C-O 3.59Å; V554-V566 VanDerWaalsContact CA-O 3.31Å; V554-V566 WeakPolarHBondContact CA-O 3.29Å; A555-V566 PolarHBondContact N-O 2.59Å; A555-V566 PolarHBondContact O-N 2.72Å; V566-L574 HydrophobicContact CG1-CD1 3.69Å; V566-L574 HydrophobicContact CG1-CG 4.32Å; V566-I576 HydrophobicContact CB-CD1 4.19Å; V566-I576 HydrophobicContact CG1-CD1 3.79Å; V566-I576 HydrophobicContact CG2-CD1 3.86Å; V566-I599 HydrophobicContact CB-CD1 4.43Å; V566-I599 HydrophobicContact CB-CG2 4.16Å; V566-I599 HydrophobicContact CG1-CD1 4.04Å; V566-I599 HydrophobicContact CG1-CG2 3.97Å; V566-I599 WeakPolarHBondContact O-CD1 3.34Å; V566-L601 HydrophobicContact CB-CD2 4.48Å; V566-L601 HydrophobicContact CG2-CD2 3.91Å; V566-Y627 HydrophobicContact CG1-CD2 4.26Å; V566-Y627 HydrophobicContact CG1-CE2 4.11Å
567C97.5Very high93.8Very high0 Ų021 Ų210%010%0.095CC..EExtended strand (participates in β ladder)trans-121130.5-170.9-52.40000110I514 I545 L551 V554 L574 S575I514-C567 WeakPolarHBondContact CD1-SG 3.37Å; I545-C567 HydrophobicContact CD1-CB 3.69Å; L551-C567 HydrophobicContact CD2-CB 4.1Å; V554-C567 HydrophobicContact CG2-CB 4.38Å; C567-L574 CarbonylContact O-C 3.6Å; C567-L574 WeakPolarHBondContact O-CA 3.3Å; C567-S575 WeakPolarHBondContact CB-O 3.2Å; C567-S575 PolarHBondContact N-O 3.39Å; C567-S575 PolarHBondContact O-N 2.78Å
568A95.6Very high93.8Very high0 Ų021.1 Ų21.10%010%0.096CC..EExtended strand (participates in β ladder)trans-114.1133.4172.200000110.9L551 T552 S553 R573 L574 I596 I599L551-A568 CarbonylContact C-O 3.45Å; L551-A568 WeakPolarHBondContact CA-O 3.38Å; L551-A568 WeakPolarHBondContact CD2-O 3.38Å; T552-A568 PolarHBondContact N-O 3.24Å; T552-A568 PolarHBondContact OG1-O 3.44Å; S553-A568 PolarHBondContact O-N 2.77Å; A568-R573 WeakPolarHBondContact CA-O 3.31Å; A568-L574 HydrophobicContact CB-CD1 4.21Å; A568-I596 HydrophobicContact CB-CB 3.76Å; A568-I596 HydrophobicContact CB-CD1 3.95Å; A568-I596 HydrophobicContact CB-CG1 4.45Å; A568-I596 HydrophobicContact CB-CG2 3.83Å; A568-I599 HydrophobicContact CB-CD1 3.95Å
569G93.6Very high93.8Very high2 Ų220.3 Ų20.32%0.0219%0.091CC..EExtended strand (participates in β ladder)trans-99.7161.7179.100000113.9D571 R572 R573G569-D571 VanDerWaalsContact C-OD1 3.27Å; G569-D571 VanDerWaalsContact CA-OD1 3.25Å; G569-D571 WeakPolarHBondContact CA-OD1 3.4Å; G569-D571 PolarHBondContact O-N 2.93Å; G569-R572 PolarHBondContact O-N 3.34Å; G569-R573 PolarHBondContact N-O 2.73Å
570S91.4Very high94Very high27 Ų2718.4 Ų18.419%0.1898%0.082CC..THydrogen-bonded Turntrans-63.2-20.1171.236.70000113.4N549 Q550 R572 C595N549-S570 PolarHBondContact N-OG 3.21Å; Q550-S570 PolarHBondContact N-OG 3.03Å; Q550-S570 WeakPolarHBondContact O-CB 3.46Å; Q550-S570 PolarHBondContact O-N 2.88Å; Q550-S570 PolarHBondContact O-OG 2.95Å; S570-R572 PolarHBondContact O-N 3.15Å; S570-C595 PolarHBondContact O-SG 2.99Å
571D90.8Very high94Very high52 Ų5222.6 Ų22.628%0.27810%0.097SC..THydrogen-bonded Turntrans-75.5-0.7170.262.6-16.2000113.5C548 G569 R573C548-D571 HydrophobicContact CB-CB 4.24Å; C548-D571 WeakPolarHBondContact CB-OD1 3.27Å; G569-D571 VanDerWaalsContact C-OD1 3.27Å; G569-D571 VanDerWaalsContact CA-OD1 3.25Å; G569-D571 WeakPolarHBondContact CA-OD1 3.4Å; G569-D571 PolarHBondContact O-N 2.93Å; D571-R573 VanDerWaalsContact CG-CB 3.45Å; D571-R573 PolarHBondContact O-N 3.21Å; D571-R573 VanDerWaalsContact OD1-CB 3.3Å; D571-R573 WeakPolarHBondContact OD1-CB 3.41Å; D571-R573 PolarHBondContact OD1-N 3.42Å; D571-R573 VanDerWaalsContact OD1-N 3.16Å; D571-R573 VanDerWaalsContact OD2-CB 3.25Å; D571-R573 WeakPolarHBondContact OD2-CB 3.18Å
572R89.5Confident94Very high92 Ų9219.3 Ų19.335%0.3479%0.094SC..SBendtrans7211.4-176.3-46.6170.2-68.8-162.50114G569 S570 A591 H592 N593G569-R572 PolarHBondContact O-N 3.34Å; S570-R572 PolarHBondContact O-N 3.15Å; R572-A591 PolarHBondContact O-N 2.63Å; R572-H592 WeakPolarHBondContact CD-O 3.21Å; R572-N593 VanDerWaalsContact CD-O 3.22Å; R572-N593 WeakPolarHBondContact CD-O 3.43Å; R572-N593 PolarHBondContact NH1-O 3.43Å
573R92.5Very high94Very high45 Ų4525.1 Ų25.117%0.1712%0.119CC..  trans-79.5143.6176.9-166.2159.4-160-161.8-6.9110.5T547 A568 G569 D571 E587 I588T547-R573 VanDerWaalsContact CG2-NH1 3.29Å; A568-R573 WeakPolarHBondContact CA-O 3.31Å; G569-R573 PolarHBondContact N-O 2.73Å; D571-R573 VanDerWaalsContact CG-CB 3.45Å; D571-R573 PolarHBondContact O-N 3.21Å; D571-R573 VanDerWaalsContact OD1-CB 3.3Å; D571-R573 WeakPolarHBondContact OD1-CB 3.41Å; D571-R573 PolarHBondContact OD1-N 3.42Å; D571-R573 VanDerWaalsContact OD1-N 3.16Å; D571-R573 VanDerWaalsContact OD2-CB 3.25Å; D571-R573 WeakPolarHBondContact OD2-CB 3.18Å; R573-E587 WeakPolarHBondContact CD-OE1 3.4Å; R573-E587 HydrophobicContact CG-CG 4.01Å; R573-E587 VanDerWaalsContact CZ-CG 3.5Å; R573-E587 IonicContact CZ-OE1 2.91Å; R573-E587 IonicContact CZ-OE2 3Å; R573-E587 VanDerWaalsContact NE-CG 3.27Å; R573-E587 IonicContact NE-OE1 3.25Å; R573-E587 PolarHBondContact NE-OE1 2.82Å; R573-E587 IonicContact NE-OE2 3.33Å; R573-E587 VanDerWaalsContact NH1-CD 3.29Å; R573-E587 IonicContact NH1-OE1 3.89Å; R573-E587 PolarHBondContact NH1-OE1 2.83Å; R573-E587 IonicContact NH1-OE2 2.76Å; R573-E587 PolarHBondContact NH1-OE2 2.84Å; R573-E587 IonicContact NH2-OE1 3.59Å; R573-E587 IonicContact NH2-OE2 3.03Å; R573-E587 PolarHBondContact NH2-OE2 2.81Å; R573-I588 WeakPolarHBondContact CA-O 3.12Å; R573-I588 WeakPolarHBondContact CG-O 3.19Å
574L94.7Very high93.9Very high0 Ų026.9 Ų26.90%013%0.131CC..EExtended strand (participates in β ladder)trans-116.4120.9174.5-175.274.8000109V566 C567 A568 E587 I588 A591 I596 I599 Y627 T629 W639V566-L574 HydrophobicContact CG1-CD1 3.69Å; V566-L574 HydrophobicContact CG1-CG 4.32Å; C567-L574 CarbonylContact O-C 3.6Å; C567-L574 WeakPolarHBondContact O-CA 3.3Å; A568-L574 HydrophobicContact CB-CD1 4.21Å; L574-E587 CarbonylContact O-C 3.53Å; L574-E587 WeakPolarHBondContact O-CA 3.47Å; L574-I588 HydrophobicContact CB-CB 4.26Å; L574-I588 HydrophobicContact CD2-CD1 3.92Å; L574-I588 PolarHBondContact N-O 3.13Å; L574-I588 PolarHBondContact O-N 3.06Å; L574-A591 HydrophobicContact CB-CB 3.85Å; L574-I596 HydrophobicContact CB-CD1 4.49Å; L574-I596 HydrophobicContact CD1-CD1 4.27Å; L574-I599 HydrophobicContact CD1-CD1 4.25Å; L574-Y627 HydrophobicContact CD2-CE2 3.6Å; L574-Y627 WeakPolarHBondContact CD2-OH 3.42Å; L574-T629 HydrophobicContact CD1-CG2 4.15Å; L574-T629 HydrophobicContact CD2-CG2 4.25Å; L574-W639 HydrophobicContact CD2-CD2 4.46Å
575S94.8Very high93.7Very high3 Ų329.6 Ų29.62%0.02115%0.145CC..EExtended strand (participates in β ladder)trans-123.2132.5-172.7-47.30000110.2C567 Q586 E587C567-S575 WeakPolarHBondContact CB-O 3.2Å; C567-S575 PolarHBondContact N-O 3.39Å; C567-S575 PolarHBondContact O-N 2.78Å; S575-Q586 CarbonylContact C-O 3.47Å; S575-Q586 WeakPolarHBondContact CA-O 3.46Å; S575-E587 WeakPolarHBondContact OG-CG 3.37Å; S575-E587 PolarHBondContact OG-OE1 2.78Å
576I95.5Very high93.2Very high1 Ų130.3 Ų30.31%0.00515%0.148CC..EExtended strand (participates in β ladder)trans-99.3113173.4-48.4-60.5000108L564 V566 V584 I585 Q586 L641L564-I576 HydrophobicContact CB-CG2 4.49Å; L564-I576 HydrophobicContact CD1-CG2 4.41Å; L564-I576 HydrophobicContact CD2-CG2 4.34Å; V566-I576 HydrophobicContact CB-CD1 4.19Å; V566-I576 HydrophobicContact CG1-CD1 3.79Å; V566-I576 HydrophobicContact CG2-CD1 3.86Å; I576-V584 CarbonylContact O-C 3.52Å; I576-V584 WeakPolarHBondContact O-CA 3.49Å; I576-I585 HydrophobicContact CB-CG1 4.04Å; I576-I585 HydrophobicContact CG2-CD1 3.91Å; I576-I585 HydrophobicContact CG2-CG1 3.89Å; I576-I585 VanDerWaalsContact O-CG1 3.29Å; I576-I585 WeakPolarHBondContact O-CG1 3.38Å; I576-I585 PolarHBondContact O-N 2.85Å; I576-Q586 HydrophobicContact CB-CB 4.04Å; I576-Q586 HydrophobicContact CG1-CB 3.91Å; I576-Q586 HydrophobicContact CG1-CG 4.28Å; I576-Q586 PolarHBondContact N-O 2.84Å; I576-L641 HydrophobicContact CD1-CD2 3.83Å; I576-L641 HydrophobicContact CG1-CD2 4.25Å; I576-L641 HydrophobicContact CG2-CD2 4.34Å
577L95.8Very high92.8Very high4 Ų433.4 Ų33.42%0.02116%0.163CC..EExtended strand (participates in β ladder)trans-99123.9179.2173.562.9000109.5I514 F543 L564 L565 L579 K583 V584I514-L577 HydrophobicContact CD1-CD2 3.86Å; F543-L577 HydrophobicContact CB-CD2 3.74Å; F543-L577 HydrophobicContact CG-CD2 4.14Å; L564-L577 CarbonylContact C-O 3.54Å; L564-L577 WeakPolarHBondContact CA-O 3.45Å; L565-L577 HydrophobicContact CB-CB 4.23Å; L565-L577 PolarHBondContact N-O 3.02Å; L565-L577 PolarHBondContact O-N 3.26Å; L577-L579 HydrophobicContact CD2-CD2 3.83Å; L577-L579 HydrophobicContact CG-CD2 4.02Å; L577-K583 VanDerWaalsContact CD1-C 3.45Å; L577-K583 WeakPolarHBondContact CD1-O 3.2Å; L577-V584 HydrophobicContact CD1-CG2 4.29Å
578D94.8Very high92.5Very high1 Ų134 Ų341%0.00517%0.166CC..EExtended strand (participates in β ladder)trans-98.6114171.1-173-28.7000109.4Y249 Y563 L564 N580 Y581 G582 K583 I585Y249-D578 PolarHBondContact OH-OD2 3.48Å; Y563-D578 WeakPolarHBondContact CB-OD1 3.46Å; Y563-D578 WeakPolarHBondContact O-CA 3.39Å; L564-D578 HydrophobicContact CD2-CB 3.77Å; D578-N580 VanDerWaalsContact C-N 3.33Å; D578-N580 WeakPolarHBondContact OD1-CA 3.49Å; D578-N580 WeakPolarHBondContact OD1-CB 3.35Å; D578-N580 PolarHBondContact OD1-N 3.15Å; D578-Y581 HydrophobicContact CB-CD2 4.36Å; D578-Y581 PolarHBondContact OD1-N 2.94Å; D578-Y581 VanDerWaalsContact OD2-CD2 3.29Å; D578-Y581 WeakPolarHBondContact OD2-CD2 3.47Å; D578-G582 VanDerWaalsContact O-CA 3.27Å; D578-G582 WeakPolarHBondContact O-CA 3.35Å; D578-G582 PolarHBondContact O-N 3.28Å; D578-K583 PolarHBondContact N-O 3.17Å; D578-K583 PolarHBondContact O-N 2.85Å; D578-K583 VanDerWaalsContact O-N 3.13Å; D578-I585 HydrophobicContact CB-CD1 4.32Å; D578-I585 HydrophobicContact CB-CG1 4.4Å; D578-I585 HydrophobicContact CB-CG2 3.82Å
579L95Very high92Very high1 Ų141 Ų411%0.00520%0.199CC..THydrogen-bonded Turntrans-78.5-13.7179.2-67.1-175.7000113.8L257 Y500 F543 Y563 L565 L577L257-L579 HydrophobicContact CD1-CB 4.32Å; L257-L579 HydrophobicContact CD2-CB 4.36Å; L257-L579 HydrophobicContact CG-CB 4.47Å; Y500-L579 HydrophobicContact CD1-CD1 4.18Å; Y500-L579 HydrophobicContact CE1-CD1 3.54Å; F543-L579 HydrophobicContact CD1-CD2 4.01Å; F543-L579 HydrophobicContact CD2-CD2 3.62Å; F543-L579 HydrophobicContact CE1-CD2 3.85Å; F543-L579 HydrophobicContact CE2-CD2 3.46Å; F543-L579 VanDerWaalsContact CE2-CD2 3.46Å; F543-L579 HydrophobicContact CG-CD2 3.89Å; F543-L579 HydrophobicContact CZ-CD2 3.57Å; Y563-L579 PolarHBondContact O-N 2.99Å; L565-L579 HydrophobicContact CD1-CD1 3.5Å; L565-L579 HydrophobicContact CD1-CG 3.98Å; L565-L579 HydrophobicContact CD2-CD1 4.18Å; L565-L579 HydrophobicContact CG-CD1 4.49Å; L577-L579 HydrophobicContact CD2-CD2 3.83Å; L577-L579 HydrophobicContact CG-CD2 4.02Å
580N93.4Very high91.4Very high2 Ų244.3 Ų44.31%0.01122%0.221CC..THydrogen-bonded Turntrans-70.5-43.9170.6-164.813000110.3Y249 D250 L251 L252 S255 Y563 D578Y249-N580 VanDerWaalsContact CE2-ND2 3.32Å; Y249-N580 WeakPolarHBondContact CE2-ND2 3.2Å; D250-N580 PolarHBondContact O-ND2 3.22Å; L251-N580 HydrophobicContact CD1-CB 4.39Å; L251-N580 WeakPolarHBondContact CD1-OD1 3.03Å; L252-N580 PolarHBondContact N-OD1 3.39Å; S255-N580 WeakPolarHBondContact CB-OD1 3.41Å; S255-N580 WeakPolarHBondContact OG-CA 3.27Å; S255-N580 PolarHBondContact OG-O 3.17Å; S255-N580 PolarHBondContact OG-OD1 2.98Å; Y563-N580 HydrophobicContact CD1-CB 4.19Å; Y563-N580 HydrophobicContact CD2-CB 3.89Å; Y563-N580 HydrophobicContact CE2-CB 4.47Å; Y563-N580 WeakPolarHBondContact CE2-ND2 3.41Å; Y563-N580 HydrophobicContact CG-CB 3.74Å; D578-N580 VanDerWaalsContact C-N 3.33Å; D578-N580 WeakPolarHBondContact OD1-CA 3.49Å; D578-N580 WeakPolarHBondContact OD1-CB 3.35Å; D578-N580 PolarHBondContact OD1-N 3.15Å
581Y90.8Very high91.2Very high124 Ų12443.3 Ų43.349%0.48621%0.214SC..THydrogen-bonded Turntrans-85.7-21.9172.4-69.7-83.3000113.9Y249 L252 D578Y249-Y581 HydrophobicContact CE2-CE2 4.07Å; L252-Y581 HydrophobicContact CD1-CD1 3.47Å; L252-Y581 VanDerWaalsContact CD1-CD1 3.47Å; L252-Y581 HydrophobicContact CD1-CD2 4.36Å; L252-Y581 HydrophobicContact CD1-CE1 3.48Å; L252-Y581 VanDerWaalsContact CD1-CE1 3.48Å; L252-Y581 HydrophobicContact CD1-CE2 4.37Å; L252-Y581 HydrophobicContact CD1-CG 3.94Å; D578-Y581 HydrophobicContact CB-CD2 4.36Å; D578-Y581 PolarHBondContact OD1-N 2.94Å; D578-Y581 VanDerWaalsContact OD2-CD2 3.29Å; D578-Y581 WeakPolarHBondContact OD2-CD2 3.47Å
582G90.6Very high91Very high31 Ų3141 Ų4132%0.3220%0.202SC..THydrogen-bonded Turntrans72.626.9-17500000114.5D578D578-G582 VanDerWaalsContact O-CA 3.27Å; D578-G582 WeakPolarHBondContact O-CA 3.35Å; D578-G582 PolarHBondContact O-N 3.28Å
583K92.1Very high90.7Very high122 Ų12241.8 Ų41.853%0.5321%0.213SC..EExtended strand (participates in β ladder)trans-141.4156.3-176.770.2-178-178.8176.10113L577 D578 I585L577-K583 VanDerWaalsContact CD1-C 3.45Å; L577-K583 WeakPolarHBondContact CD1-O 3.2Å; D578-K583 PolarHBondContact N-O 3.17Å; D578-K583 PolarHBondContact O-N 2.85Å; D578-K583 VanDerWaalsContact O-N 3.13Å; K583-I585 HydrophobicContact CG-CG2 4.38Å; K583-I585 PolarHBondContact O-N 2.8Å
584V92.8Very high90.4Very high53 Ų5341 Ų4132%0.32121%0.211SC..EExtended strand (participates in β ladder)trans-69.8125.6169.41790000108.7I576 L577 Q586 E587I576-V584 CarbonylContact O-C 3.52Å; I576-V584 WeakPolarHBondContact O-CA 3.49Å; L577-V584 HydrophobicContact CD1-CG2 4.29Å; V584-Q586 WeakPolarHBondContact CG1-O 3.39Å; V584-E587 HydrophobicContact CG1-CB 4.43Å; V584-E587 HydrophobicContact CG1-CG 4.09Å
585I90Very high90.1Very high61 Ų6141.9 Ų41.931%0.31322%0.217SC..EExtended strand (participates in β ladder)trans-102.1-22.6-177.954.9161.4000112.9L243 L564 I576 D578 K583L243-I585 HydrophobicContact CD1-CD1 4.49Å; L243-I585 HydrophobicContact CD2-CD1 3.39Å; L564-I585 HydrophobicContact CD2-CD1 3.89Å; I576-I585 HydrophobicContact CB-CG1 4.04Å; I576-I585 HydrophobicContact CG2-CD1 3.91Å; I576-I585 HydrophobicContact CG2-CG1 3.89Å; I576-I585 VanDerWaalsContact O-CG1 3.29Å; I576-I585 WeakPolarHBondContact O-CG1 3.38Å; I576-I585 PolarHBondContact O-N 2.85Å; D578-I585 HydrophobicContact CB-CD1 4.32Å; D578-I585 HydrophobicContact CB-CG1 4.4Å; D578-I585 HydrophobicContact CB-CG2 3.82Å; K583-I585 HydrophobicContact CG-CG2 4.38Å; K583-I585 PolarHBondContact O-N 2.8Å
586Q89.2Confident90Very high16 Ų1641.7 Ų41.78%0.07522%0.216CC..EExtended strand (participates in β ladder)trans-148.5143.6179.9177.5178.8-23.600109.7S575 I576 V584 L641 E643S575-Q586 CarbonylContact C-O 3.47Å; S575-Q586 WeakPolarHBondContact CA-O 3.46Å; I576-Q586 HydrophobicContact CB-CB 4.04Å; I576-Q586 HydrophobicContact CG1-CB 3.91Å; I576-Q586 HydrophobicContact CG1-CG 4.28Å; I576-Q586 PolarHBondContact N-O 2.84Å; V584-Q586 WeakPolarHBondContact CG1-O 3.39Å; Q586-L641 PolarHBondContact OE1-O 3.36Å; Q586-L641 VanDerWaalsContact OE1-O 3.08Å; Q586-E643 PolarHBondContact NE2-O 2.84Å; Q586-E643 VanDerWaalsContact NE2-O 3.16Å
587E89.2Confident89.9Confident64 Ų6442 Ų4230%0.29922%0.217SC..EExtended strand (participates in β ladder)trans-147.2121.3-177.3-129.6178.6161.300111.7R573 L574 S575 V584R573-E587 WeakPolarHBondContact CD-OE1 3.4Å; R573-E587 HydrophobicContact CG-CG 4.01Å; R573-E587 VanDerWaalsContact CZ-CG 3.5Å; R573-E587 IonicContact CZ-OE1 2.91Å; R573-E587 IonicContact CZ-OE2 3Å; R573-E587 VanDerWaalsContact NE-CG 3.27Å; R573-E587 IonicContact NE-OE1 3.25Å; R573-E587 PolarHBondContact NE-OE1 2.82Å; R573-E587 IonicContact NE-OE2 3.33Å; R573-E587 VanDerWaalsContact NH1-CD 3.29Å; R573-E587 IonicContact NH1-OE1 3.89Å; R573-E587 PolarHBondContact NH1-OE1 2.83Å; R573-E587 IonicContact NH1-OE2 2.76Å; R573-E587 PolarHBondContact NH1-OE2 2.84Å; R573-E587 IonicContact NH2-OE1 3.59Å; R573-E587 IonicContact NH2-OE2 3.03Å; R573-E587 PolarHBondContact NH2-OE2 2.81Å; L574-E587 CarbonylContact O-C 3.53Å; L574-E587 WeakPolarHBondContact O-CA 3.47Å; S575-E587 WeakPolarHBondContact OG-CG 3.37Å; S575-E587 PolarHBondContact OG-OE1 2.78Å; V584-E587 HydrophobicContact CG1-CB 4.43Å; V584-E587 HydrophobicContact CG1-CG 4.09Å
588I90.2Very high89.8Confident12 Ų1241.9 Ų41.96%0.06222%0.217CC..EExtended strand (participates in β ladder)trans-106.3107.3178.4-62.6152.6000107.8R573 L574 S590 A591 W639 S644R573-I588 WeakPolarHBondContact CA-O 3.12Å; R573-I588 WeakPolarHBondContact CG-O 3.19Å; L574-I588 HydrophobicContact CB-CB 4.26Å; L574-I588 HydrophobicContact CD2-CD1 3.92Å; L574-I588 PolarHBondContact N-O 3.13Å; L574-I588 PolarHBondContact O-N 3.06Å; I588-S590 PolarHBondContact O-N 2.75Å; I588-A591 HydrophobicContact CG2-CB 3.9Å; I588-W639 HydrophobicContact CD1-CE3 3.91Å; I588-W639 HydrophobicContact CD1-CZ3 3.79Å; I588-W639 HydrophobicContact CG2-CH2 4.18Å; I588-W639 HydrophobicContact CG2-CZ3 4.2Å; I588-S644 WeakPolarHBondContact CG1-O 3.47Å
589Q84.5Confident89.9Confident149 Ų14942.7 Ų42.770%0.69622%0.221SC*.THydrogen-bonded Turntrans-62.1-39.8-168.4-67.8-177.61.100114.4
590S81.8Confident90Very high71 Ų7142.9 Ų42.950%0.49722%0.223SC..THydrogen-bonded Turntrans-135.974.6-179.6-173.30000110.2I588 H592I588-S590 PolarHBondContact O-N 2.75Å; S590-H592 VanDerWaalsContact C-N 3.32Å; S590-H592 PolarHBondContact O-N 3.44Å
591A86.3Confident90Very high5 Ų543.5 Ų43.54%0.04123%0.227CC..SBendtrans-67-35-176.100000112.5R572 L574 I588 I596 Q637 W639R572-A591 PolarHBondContact O-N 2.63Å; L574-A591 HydrophobicContact CB-CB 3.85Å; I588-A591 HydrophobicContact CG2-CB 3.9Å; A591-I596 HydrophobicContact CB-CD1 4.03Å; A591-Q637 VanDerWaalsContact O-CD 3.32Å; A591-Q637 PolarHBondContact O-NE2 2.6Å; A591-Q637 PolarHBondContact O-OE1 2.9Å; A591-W639 HydrophobicContact CB-CH2 3.78Å; A591-W639 HydrophobicContact CB-CZ2 3.72Å
592H87Confident90Very high3 Ų338.2 Ų38.21%0.01421%0.207CC..  trans-136.4158.4178.1-77.9-106.2000109.6R572 S590 K594 I596 T629 A631 D634 C635 Q637R572-H592 WeakPolarHBondContact CD-O 3.21Å; S590-H592 VanDerWaalsContact C-N 3.32Å; S590-H592 PolarHBondContact O-N 3.44Å; H592-K594 VanDerWaalsContact C-N 3.28Å; H592-K594 VanDerWaalsContact CB-O 3.25Å; H592-K594 WeakPolarHBondContact CB-O 3.15Å; H592-I596 HydrophobicContact CB-CG1 4.3Å; H592-T629 PolarHBondContact NE2-OG1 3.5Å; H592-A631 HydrophobicContact CB-CB 3.77Å; H592-A631 VanDerWaalsContact ND1-CB 3.29Å; H592-A631 WeakPolarHBondContact ND1-CB 3.41Å; H592-D634 WeakPolarHBondContact CB-OD2 3.42Å; H592-D634 IonicContact CG-OD2 2.66Å; H592-D634 IonicContact ND1-OD2 2.98Å; H592-C635 PolarHBondContact CE1-O 3.33Å; H592-C635 VanDerWaalsContact CE1-O 3.23Å; H592-Q637 VanDerWaalsContact CE1-CG 3.47Å; H592-Q637 WeakPolarHBondContact CE1-CG 3.49Å; H592-Q637 PolarHBondContact CE1-OE1 3.31Å; H592-Q637 VanDerWaalsContact CE1-OE1 3.25Å; H592-Q637 PolarHBondContact ND1-OE1 3.1Å; H592-Q637 PolarHBondContact NE2-OE1 2.92Å
593N84Confident89.9Confident109 Ų10939.7 Ų39.758%0.58321%0.205SC*.SBendtrans-71.8-24.6170.5-59-50.5000112.2R572 D634R572-N593 VanDerWaalsContact CD-O 3.22Å; R572-N593 WeakPolarHBondContact CD-O 3.43Å; R572-N593 PolarHBondContact NH1-O 3.43Å; N593-D634 WeakPolarHBondContact CA-OD2 3.41Å; N593-D634 WeakPolarHBondContact CB-OD2 3.45Å; N593-D634 PolarHBondContact N-OD2 3.45Å; N593-D634 PolarHBondContact ND2-OD1 3.26Å
594K85.9Confident89.7Confident30 Ų3034.5 Ų34.513%0.1319%0.187CC..SBendtrans-116.5166.7177.7-58-70.4177.8171.80111.7H592 I596 A631 D634 S660H592-K594 VanDerWaalsContact C-N 3.28Å; H592-K594 VanDerWaalsContact CB-O 3.25Å; H592-K594 WeakPolarHBondContact CB-O 3.15Å; K594-I596 PolarHBondContact O-N 2.79Å; K594-A631 HydrophobicContact CB-CB 4.08Å; K594-D634 HydrophobicContact CB-CB 3.97Å; K594-D634 HydrophobicContact CG-CB 3.75Å; K594-D634 PolarHBondContact N-OD2 2.91Å; K594-S660 PolarHBondContact NZ-O 2.97Å; K594-S660 PolarHBondContact NZ-OG 3.22Å
595C89.3Confident89.5Confident17 Ų1732.9 Ų32.912%0.11518%0.178CC..  trans-67.9128.8179.8-600000111.5S570S570-C595 PolarHBondContact O-SG 2.99Å
596I92.9Very high89.3Confident0 Ų034.4 Ų34.40%019%0.186CC..  trans-68.1131.2175.8-60.7166000109.3T552 A568 L574 A591 H592 K594 G598 I599 V630T552-I596 WeakPolarHBondContact CB-O 3.35Å; T552-I596 PolarHBondContact OG1-O 3.05Å; A568-I596 HydrophobicContact CB-CB 3.76Å; A568-I596 HydrophobicContact CB-CD1 3.95Å; A568-I596 HydrophobicContact CB-CG1 4.45Å; A568-I596 HydrophobicContact CB-CG2 3.83Å; L574-I596 HydrophobicContact CB-CD1 4.49Å; L574-I596 HydrophobicContact CD1-CD1 4.27Å; A591-I596 HydrophobicContact CB-CD1 4.03Å; H592-I596 HydrophobicContact CB-CG1 4.3Å; K594-I596 PolarHBondContact O-N 2.79Å; I596-G598 WeakPolarHBondContact CG2-O 3.5Å; I596-I599 HydrophobicContact CG2-CG1 4.16Å; I596-V630 CarbonylContact C-O 3.56Å; I596-V630 WeakPolarHBondContact CA-O 3.18Å
597T92.4Very high89.2Confident7 Ų735.7 Ų35.74%0.04319%0.19CC..  trans-113.4-15.6178.260.20000114.2V630 P632 V672T597-V630 PolarHBondContact N-O 3.24Å; T597-P632 HydrophobicContact CG2-CG 3.72Å; T597-P632 WeakPolarHBondContact OG1-CD 3.19Å; T597-P632 WeakPolarHBondContact OG1-CG 3.31Å; T597-V672 CarbonylContact C-O 3.54Å; T597-V672 PolarHBondContact OG1-N 3.29Å; T597-V672 PolarHBondContact OG1-O 3.27Å
598G93.6Very high88.9Confident2 Ų233.7 Ų33.72%0.02118%0.183CC..EExtended strand (participates in β ladder)trans-144.4139.5179.600000111.4I596 T629 V630 V672I596-G598 WeakPolarHBondContact CG2-O 3.5Å; G598-T629 WeakPolarHBondContact O-CA 3.24Å; G598-V630 PolarHBondContact N-O 2.69Å; G598-V630 PolarHBondContact O-N 3.26Å; G598-V672 PolarHBondContact N-O 3.22Å
599I97.4Very high88.4Confident17 Ų1737.3 Ų37.39%0.08721%0.21CC..EExtended strand (participates in β ladder)trans-123.7125.5170.3-58.7164.1000106.8S553 A555 V566 A568 L574 I596 L601 Y627 A628 T629S553-I599 WeakPolarHBondContact OG-CG1 3.46Å; S553-I599 PolarHBondContact OG-N 2.95Å; A555-I599 HydrophobicContact CB-CB 3.86Å; A555-I599 HydrophobicContact CB-CG2 3.7Å; V566-I599 HydrophobicContact CB-CD1 4.43Å; V566-I599 HydrophobicContact CB-CG2 4.16Å; V566-I599 HydrophobicContact CG1-CD1 4.04Å; V566-I599 HydrophobicContact CG1-CG2 3.97Å; V566-I599 WeakPolarHBondContact O-CD1 3.34Å; A568-I599 HydrophobicContact CB-CD1 3.95Å; L574-I599 HydrophobicContact CD1-CD1 4.25Å; I596-I599 HydrophobicContact CG2-CG1 4.16Å; I599-L601 HydrophobicContact CG2-CD2 3.91Å; I599-Y627 HydrophobicContact CG2-CD2 4.44Å; I599-A628 CarbonylContact C-O 3.52Å; I599-A628 VanDerWaalsContact CA-O 3.32Å; I599-A628 WeakPolarHBondContact CA-O 3.38Å; I599-T629 HydrophobicContact CG1-CG2 4.14Å
600A95.7Very high87.8Confident5 Ų531.9 Ų31.94%0.04118%0.184CC..EExtended strand (participates in β ladder)trans-109.3130.3175.300000108.8Y627 A628 A674 F676 L683A600-Y627 CarbonylContact O-C 3.57Å; A600-Y627 VanDerWaalsContact O-CA 3.27Å; A600-Y627 WeakPolarHBondContact O-CA 3.43Å; A600-Y627 WeakPolarHBondContact O-CB 3.34Å; A600-A628 HydrophobicContact CB-CB 4.21Å; A600-A628 PolarHBondContact N-O 2.98Å; A600-A628 PolarHBondContact O-N 3.36Å; A600-A674 HydrophobicContact CB-CB 4.11Å; A600-A674 VanDerWaalsContact CB-O 3.27Å; A600-A674 WeakPolarHBondContact CB-O 3.36Å; A600-F676 HydrophobicContact CB-CD2 3.71Å; A600-F676 HydrophobicContact CB-CE2 3.83Å; A600-F676 WeakPolarHBondContact O-CE2 3.41Å; A600-L683 HydrophobicContact CB-CD1 4.11Å
601L94.9Very high86.7Confident16 Ų1635.3 Ų35.38%0.08420%0.197CC..EExtended strand (participates in β ladder)trans-101.4133.8175.5-53.1-173.5000109.5F245 A555 V557 V566 I599 Q603F245-L601 HydrophobicContact CD1-CD1 4.47Å; F245-L601 HydrophobicContact CE1-CD1 4.26Å; F245-L601 HydrophobicContact CE1-CD2 4.03Å; F245-L601 HydrophobicContact CE2-CD2 4.17Å; F245-L601 HydrophobicContact CZ-CD2 3.63Å; A555-L601 HydrophobicContact CB-CD1 4.01Å; A555-L601 HydrophobicContact CB-CD2 4.01Å; A555-L601 HydrophobicContact CB-CG 3.87Å; V557-L601 HydrophobicContact CG2-CB 4.49Å; V557-L601 HydrophobicContact CG2-CD1 3.74Å; V566-L601 HydrophobicContact CB-CD2 4.48Å; V566-L601 HydrophobicContact CG2-CD2 3.91Å; I599-L601 HydrophobicContact CG2-CD2 3.91Å; L601-Q603 VanDerWaalsContact C-N 3.31Å; L601-Q603 PolarHBondContact O-N 3.44Å
602N91Very high84.9Confident13 Ų1336.9 Ų36.97%0.0720%0.204CC..  trans-80.583.6173.9-162.311.2000109.3F610 V626 F676 G680N602-F610 WeakPolarHBondContact OD1-CE2 3.46Å; N602-F610 WeakPolarHBondContact OD1-CZ 3.49Å; N602-V626 HydrophobicContact CB-CB 4.27Å; N602-V626 VanDerWaalsContact CB-O 3.22Å; N602-V626 WeakPolarHBondContact CB-O 3.18Å; N602-V626 PolarHBondContact N-O 3.09Å; N602-V626 VanDerWaalsContact N-O 3.09Å; N602-F676 HydrophobicContact CB-CD1 4.05Å; N602-F676 HydrophobicContact CB-CD2 4.03Å; N602-F676 HydrophobicContact CB-CE1 4.07Å; N602-F676 HydrophobicContact CB-CE2 4.08Å; N602-F676 HydrophobicContact CB-CG 4.02Å; N602-F676 HydrophobicContact CB-CZ 4.11Å; N602-G680 PolarHBondContact ND2-O 2.92Å; N602-G680 WeakPolarHBondContact OD1-CA 3.27Å
603Q87Confident82.7Confident61 Ų6139.6 Ų39.629%0.28522%0.224SC..  trans-113-1.9-171.766.5-179.73.200114.1V557 L559 L601V557-Q603 HydrophobicContact CG1-CB 4.27Å; V557-Q603 HydrophobicContact CG2-CB 4.01Å; L559-Q603 HydrophobicContact CD1-CG 4.07Å; L601-Q603 VanDerWaalsContact C-N 3.31Å; L601-Q603 PolarHBondContact O-N 3.44Å
604G87.7Confident80.6Confident14 Ų1441.6 Ų41.614%0.14423%0.233CC..  trans69.1-145.1-173.600000112.9S608 P678G604-S608 WeakPolarHBondContact CA-O 3.32Å; G604-P678 WeakPolarHBondContact CA-O 3.28Å
605S89.4Confident78.2Confident19 Ų1949.1 Ų49.113%0.13327%0.269CS..BIsolated β-bridgetrans-155.4178.9177.872.20000111.4Y607 S608 P730S605-Y607 PolarHBondContact O-N 3.29Å; S605-Y607 PolarHBondContact OG-N 3.19Å; S605-S608 PolarHBondContact N-O 3.23Å; S605-S608 CarbonylContact O-C 3.57Å; S605-S608 PolarHBondContact O-N 3.14Å; S605-S608 PolarHBondContact OG-N 3.42Å; S605-S608 VanDerWaalsContact OG-N 3.16Å; S605-P730 PolarHBondContact OG-O 3.48Å; S605-P730 VanDerWaalsContact OG-O 3.11Å
606L86.5Confident75.6Confident93 Ų9350.2 Ų50.249%0.48727%0.273SS..THydrogen-bonded Turntrans-61.2-11.6169.5-64.6179.9000114.1P370 L559P370-L606 HydrophobicContact CB-CD1 3.61Å; P370-L606 HydrophobicContact CB-CG 4.34Å; L559-L606 HydrophobicContact CD2-CD2 4.08Å; L559-L606 HydrophobicContact CD2-CG 4.26Å
607Y86.2Confident72.8Confident43 Ų4356 Ų5617%0.16931%0.309CS..THydrogen-bonded Turntrans-119.12-176-52.2-78000113.1K338 S339 Y340 P370 N371 S605 P730 S731K338-Y607 HydrophobicContact CB-CD1 3.74Å; K338-Y607 HydrophobicContact CB-CE1 3.89Å; K338-Y607 HydrophobicContact CD-CE1 4.39Å; K338-Y607 WeakPolarHBondContact O-CD1 3.33Å; S339-Y607 CarbonylContact C-O 3.59Å; S339-Y607 WeakPolarHBondContact CA-O 3.48Å; Y340-Y607 PolarHBondContact N-O 2.84Å; P370-Y607 WeakPolarHBondContact O-CE2 3.3Å; N371-Y607 WeakPolarHBondContact CA-OH 3.47Å; N371-Y607 PolarHBondContact O-OH 3.3Å; S605-Y607 PolarHBondContact O-N 3.29Å; S605-Y607 PolarHBondContact OG-N 3.19Å; Y607-P730 HydrophobicContact CD2-CB 4.07Å; Y607-P730 HydrophobicContact CE2-CB 4.2Å; Y607-P730 HydrophobicContact CE2-CG 4.33Å; Y607-S731 VanDerWaalsContact CD2-CB 3.4Å
608S84.2Confident70.1Confident21 Ų2161.1 Ų61.115%0.14734%0.335CS..BIsolated β-bridgetrans-156.7120.8-178.6175.10000109.2G604 S605 P678 C679G604-S608 WeakPolarHBondContact CA-O 3.32Å; S605-S608 PolarHBondContact N-O 3.23Å; S605-S608 CarbonylContact O-C 3.57Å; S605-S608 PolarHBondContact O-N 3.14Å; S605-S608 PolarHBondContact OG-N 3.42Å; S605-S608 VanDerWaalsContact OG-N 3.16Å; S608-P678 WeakPolarHBondContact CB-O 3.16Å; S608-P678 PolarHBondContact OG-O 2.94Å; S608-C679 WeakPolarHBondContact OG-CA 3.36Å
609S78.1Confident67.2Low89 Ų8962 Ų6262%0.62234%0.34SS*.  trans-121.7152.6174.860.60000109.7
610F73.4Confident64.3Low34 Ų3463.6 Ų63.615%0.14935%0.348CS..  trans-84144.9172.1-49.5-52.1000109.8N602 D612 G623 Y624 C679N602-F610 WeakPolarHBondContact OD1-CE2 3.46Å; N602-F610 WeakPolarHBondContact OD1-CZ 3.49Å; F610-D612 PolarHBondContact O-N 3.32Å; F610-G623 WeakPolarHBondContact CD2-O 3.19Å; F610-G623 VanDerWaalsContact CE2-O 3.28Å; F610-G623 WeakPolarHBondContact CE2-O 3.27Å; F610-Y624 HydrophobicContact CB-CE2 4.18Å; F610-Y624 AromaticContact CD2-CD1 3.77Å; F610-Y624 HydrophobicContact CD2-CD1 3.77Å; F610-Y624 AromaticContact CD2-CE1 3.36Å; F610-Y624 HydrophobicContact CD2-CE1 3.36Å; F610-Y624 HydrophobicContact CD2-CE2 4.29Å; F610-Y624 HydrophobicContact CD2-CG 4.42Å; F610-Y624 AromaticContact CD2-CZ 3.65Å; F610-Y624 HydrophobicContact CE2-CD1 4.2Å; F610-Y624 AromaticContact CE2-CE1 3.87Å; F610-Y624 HydrophobicContact CE2-CE1 3.87Å; F610-Y624 HydrophobicContact CG-CE1 4.38Å; F610-Y624 PolarHBondContact N-OH 3.04Å; F610-Y624 VanDerWaalsContact N-OH 3.1Å; F610-C679 WeakPolarHBondContact CE1-O 3.26Å
611N58.4Low61.8Low144 Ų14464 Ų6477%0.7735%0.353SS*.  trans-68.8104172.7-78.5-15.9000108.8
612D47.8Very low59.6Low37 Ų3764.3 Ų64.320%0.19836%0.355CS..  trans-103.895.8158.1-148.912.2000103.6F610 I614F610-D612 PolarHBondContact O-N 3.32Å; D612-I614 VanDerWaalsContact C-N 3.28Å; D612-I614 PolarHBondContact O-N 2.72Å
613S41.1Very low58.2Low60 Ų6064.1 Ų64.142%0.4236%0.357SS..  trans-62.597.4177.852.10000107.6Q615 N616S613-Q615 PolarHBondContact O-N 3.36Å; S613-N616 PolarHBondContact O-N 3.11Å
614I39.4Very low58Low152 Ų15262 Ų6278%0.77935%0.346SS*.THydrogen-bonded Turntrans-56.6-26.1-173.5-70163000111.9D612 N616D612-I614 VanDerWaalsContact C-N 3.28Å; D612-I614 PolarHBondContact O-N 2.72Å; I614-N616 PolarHBondContact O-N 3.05Å
615Q36.5Very low57.8Low188 Ų18861.4 Ų61.488%0.87934%0.34SS*.THydrogen-bonded Turntrans-68.5-12.6174.8-74.5-167.8-14.900114S613S613-Q615 PolarHBondContact O-N 3.36Å
616N33.8Very low57.8Low40 Ų4061.1 Ų61.121%0.21434%0.337CS..  trans-120.476.5178.8-68.8-28.4000110.2S189 S613 I614 I618 T619S189-N616 PolarHBondContact OG-ND2 3.21Å; S613-N616 PolarHBondContact O-N 3.11Å; I614-N616 PolarHBondContact O-N 3.05Å; N616-I618 PolarHBondContact O-N 3.22Å; N616-T619 HydrophobicContact CB-CG2 3.61Å; N616-T619 PolarHBondContact O-N 3.26Å; N616-T619 PolarHBondContact O-OG1 3.13Å
617T33.7Very low58.1Low121 Ų12156.7 Ų56.774%0.74231%0.314SS*.THydrogen-bonded Turntrans-52.9-4.4169.830.50000114.9
618I35.7Very low58.4Low115 Ų11554.7 Ų54.759%0.5931%0.306SS*.THydrogen-bonded Turntrans-111.7-10-176.2-53.5171.6000112K187 N616 L620K187-I618 HydrophobicContact CB-CG2 4.33Å; K187-I618 HydrophobicContact CD-CG2 4.11Å; K187-I618 HydrophobicContact CG-CG2 4.34Å; N616-I618 PolarHBondContact O-N 3.22Å; I618-L620 PolarHBondContact O-N 2.83Å
619T33.8Very low58.9Low20 Ų2053.7 Ų53.712%0.12330%0.299CS..SBendtrans-65.2134.8175.347.60000110.6K187 S189 N616 G621K187-T619 WeakPolarHBondContact O-CA 3.42Å; S189-T619 VanDerWaalsContact OG-CG2 3.27Å; S189-T619 WeakPolarHBondContact OG-CG2 3.39Å; N616-T619 HydrophobicContact CB-CG2 3.61Å; N616-T619 PolarHBondContact O-N 3.26Å; N616-T619 PolarHBondContact O-OG1 3.13Å; T619-G621 PolarHBondContact O-N 2.93Å
620L34.9Very low59.5Low51 Ų5149.5 Ų49.527%0.26727%0.27SS..  trans-64.655.9158-86.592000109K187 F220 I618 T622 R642K187-L620 HydrophobicContact CB-CD1 3.89Å; K187-L620 HydrophobicContact CD-CD1 4.35Å; F220-L620 HydrophobicContact CB-CD2 4.13Å; I618-L620 PolarHBondContact O-N 2.83Å; L620-T622 VanDerWaalsContact C-N 3.29Å; L620-T622 WeakPolarHBondContact O-CG2 3.18Å; L620-T622 PolarHBondContact O-N 2.98Å; L620-R642 VanDerWaalsContact CD2-NH1 3.27Å; L620-R642 VanDerWaalsContact CG-NH1 3.26Å
621G43.5Very low60.2Low13 Ų1347.9 Ų47.913%0.13426%0.263CS..  trans-61.594.5170.500000107.8T619 G623T619-G621 PolarHBondContact O-N 2.93Å; G621-G623 PolarHBondContact O-N 3.29Å; G621-G623 VanDerWaalsContact O-N 3.16Å
622T49.2Very low61.3Low22 Ų2242.1 Ų42.114%0.13523%0.233CC..G310 helixtrans-76.64.6-17451.60000113.5F219 L620 Y624F219-T622 WeakPolarHBondContact O-CG2 3.42Å; L620-T622 VanDerWaalsContact C-N 3.29Å; L620-T622 WeakPolarHBondContact O-CG2 3.18Å; L620-T622 PolarHBondContact O-N 2.98Å; T622-Y624 PolarHBondContact O-N 3.45Å; T622-Y624 VanDerWaalsContact O-N 3.12Å
623G62.2Low62.7Low10 Ų1044.1 Ų44.110%0.10324%0.24CC..G310 helixtrans-53.2-38.1-176.200000112.6F610 G621F610-G623 WeakPolarHBondContact CD2-O 3.19Å; F610-G623 VanDerWaalsContact CE2-O 3.28Å; F610-G623 WeakPolarHBondContact CE2-O 3.27Å; G621-G623 PolarHBondContact O-N 3.29Å; G621-G623 VanDerWaalsContact O-N 3.16Å
624Y82Confident64.4Low16 Ų1642.1 Ų42.16%0.06323%0.225CC..G310 helixtrans-128.629-170.4-55.5-71.8000113.6S244 F245 F560 F610 T622S244-Y624 PolarHBondContact OG-O 2.54Å; F245-Y624 WeakPolarHBondContact CB-O 3.42Å; F245-Y624 WeakPolarHBondContact CD2-O 3.39Å; F245-Y624 PolarHBondContact N-O 2.63Å; F560-Y624 AromaticContact CE1-CD1 3.8Å; F560-Y624 HydrophobicContact CE1-CD1 3.8Å; F560-Y624 AromaticContact CE1-CE1 3.53Å; F560-Y624 HydrophobicContact CE1-CE1 3.53Å; F560-Y624 AromaticContact CZ-CD1 3.43Å; F560-Y624 HydrophobicContact CZ-CD1 3.43Å; F560-Y624 VanDerWaalsContact CZ-CD1 3.43Å; F560-Y624 AromaticContact CZ-CE1 3.7Å; F560-Y624 HydrophobicContact CZ-CE1 3.7Å; F560-Y624 AromaticContact CZ-CG 3.98Å; F560-Y624 HydrophobicContact CZ-CG 3.98Å; F610-Y624 HydrophobicContact CB-CE2 4.18Å; F610-Y624 AromaticContact CD2-CD1 3.77Å; F610-Y624 HydrophobicContact CD2-CD1 3.77Å; F610-Y624 AromaticContact CD2-CE1 3.36Å; F610-Y624 HydrophobicContact CD2-CE1 3.36Å; F610-Y624 HydrophobicContact CD2-CE2 4.29Å; F610-Y624 HydrophobicContact CD2-CG 4.42Å; F610-Y624 AromaticContact CD2-CZ 3.65Å; F610-Y624 HydrophobicContact CE2-CD1 4.2Å; F610-Y624 AromaticContact CE2-CE1 3.87Å; F610-Y624 HydrophobicContact CE2-CE1 3.87Å; F610-Y624 HydrophobicContact CG-CE1 4.38Å; F610-Y624 PolarHBondContact N-OH 3.04Å; F610-Y624 VanDerWaalsContact N-OH 3.1Å; T622-Y624 PolarHBondContact O-N 3.45Å; T622-Y624 VanDerWaalsContact O-N 3.12Å
625T84.8Confident66.1Low2 Ų235.3 Ų35.31%0.01219%0.191CC..THydrogen-bonded Turntrans-107.1-16.7175.363.10000113.1L243 D640 L641 R642L243-T625 WeakPolarHBondContact O-CG2 3.02Å; T625-D640 WeakPolarHBondContact CB-OD1 3.31Å; T625-D640 PolarHBondContact OG1-OD1 3.16Å; T625-D640 PolarHBondContact OG1-OD2 2.86Å; T625-D640 VanDerWaalsContact OG1-OD2 3.06Å; T625-L641 WeakPolarHBondContact O-CG 3.5Å; T625-L641 PolarHBondContact O-N 3.26Å; T625-R642 HydrophobicContact CG2-CG 4.43Å
626V87.9Confident68.4Low13 Ų1326.5 Ų26.58%0.07915%0.149CC..EExtended strand (participates in β ladder)trans-92.6137.5-170.4178.40000111.8F219 N602 I638 W639 F676F219-V626 HydrophobicContact CD1-CG2 4.47Å; N602-V626 HydrophobicContact CB-CB 4.27Å; N602-V626 VanDerWaalsContact CB-O 3.22Å; N602-V626 WeakPolarHBondContact CB-O 3.18Å; N602-V626 PolarHBondContact N-O 3.09Å; N602-V626 VanDerWaalsContact N-O 3.09Å; V626-I638 HydrophobicContact CG1-CG2 3.5Å; V626-I638 VanDerWaalsContact CG1-CG2 3.5Å; V626-W639 WeakPolarHBondContact CA-O 3.39Å; V626-F676 HydrophobicContact CG1-CE1 4.48Å; V626-F676 HydrophobicContact CG1-CZ 4.14Å
627Y93.7Very high71Confident0 Ų024.8 Ų24.80%014%0.14CC..EExtended strand (participates in β ladder)trans-143160.4171.564.9-83.3000110.7F245 V566 L574 I599 A600 T629 I638 W639 L641F245-Y627 HydrophobicContact CE2-CD1 4.26Å; F245-Y627 AromaticContact CZ-CD1 3.9Å; F245-Y627 HydrophobicContact CZ-CD1 3.9Å; F245-Y627 HydrophobicContact CZ-CG 4.2Å; V566-Y627 HydrophobicContact CG1-CD2 4.26Å; V566-Y627 HydrophobicContact CG1-CE2 4.11Å; L574-Y627 HydrophobicContact CD2-CE2 3.6Å; L574-Y627 WeakPolarHBondContact CD2-OH 3.42Å; I599-Y627 HydrophobicContact CG2-CD2 4.44Å; A600-Y627 CarbonylContact O-C 3.57Å; A600-Y627 VanDerWaalsContact O-CA 3.27Å; A600-Y627 WeakPolarHBondContact O-CA 3.43Å; A600-Y627 WeakPolarHBondContact O-CB 3.34Å; Y627-T629 HydrophobicContact CD2-CG2 4.07Å; Y627-T629 HydrophobicContact CE2-CG2 4.01Å; Y627-I638 WeakPolarHBondContact O-CA 3.37Å; Y627-W639 HydrophobicContact CD1-CB 3.97Å; Y627-W639 HydrophobicContact CD2-CB 3.94Å; Y627-W639 AromaticContact CD2-CD1 3.98Å; Y627-W639 HydrophobicContact CD2-CG 4.19Å; Y627-W639 HydrophobicContact CE1-CB 3.46Å; Y627-W639 VanDerWaalsContact CE1-CB 3.46Å; Y627-W639 HydrophobicContact CE1-CG 4.41Å; Y627-W639 HydrophobicContact CE2-CB 3.4Å; Y627-W639 VanDerWaalsContact CE2-CB 3.4Å; Y627-W639 AromaticContact CE2-CD1 3.57Å; Y627-W639 HydrophobicContact CE2-CD2 4.37Å; Y627-W639 AromaticContact CE2-CG 3.5Å; Y627-W639 HydrophobicContact CE2-CG 3.5Å; Y627-W639 HydrophobicContact CG-CB 4.19Å; Y627-W639 AromaticContact CZ-CG 3.65Å; Y627-W639 PolarHBondContact N-O 3.33Å; Y627-W639 PolarHBondContact O-N 3.41Å; Y627-W639 WeakPolarHBondContact OH-CB 3.12Å; Y627-L641 HydrophobicContact CD1-CD2 4.08Å; Y627-L641 HydrophobicContact CD1-CG 4.14Å; Y627-L641 HydrophobicContact CE1-CD2 3.76Å; Y627-L641 HydrophobicContact CE1-CG 4.09Å
628A92.5Very high73.6Confident0 Ų019.2 Ų19.20%011%0.106CC..EExtended strand (participates in β ladder)trans-120149.3178.100000110.5I599 A600 Q637 I638 F676 L683I599-A628 CarbonylContact C-O 3.52Å; I599-A628 VanDerWaalsContact CA-O 3.32Å; I599-A628 WeakPolarHBondContact CA-O 3.38Å; A600-A628 HydrophobicContact CB-CB 4.21Å; A600-A628 PolarHBondContact N-O 2.98Å; A600-A628 PolarHBondContact O-N 3.36Å; A628-Q637 CarbonylContact C-O 3.41Å; A628-Q637 VanDerWaalsContact CA-O 3.22Å; A628-Q637 WeakPolarHBondContact CA-O 3.43Å; A628-I638 HydrophobicContact CB-CD1 3.52Å; A628-F676 HydrophobicContact CB-CE2 3.77Å; A628-F676 HydrophobicContact CB-CZ 3.86Å; A628-L683 HydrophobicContact CB-CD1 4.01Å; A628-L683 HydrophobicContact CB-CD2 3.87Å
629T94.2Very high76.1Confident0 Ų013.8 Ų13.80%08%0.078CC..EExtended strand (participates in β ladder)trans-128.7143.4173.162.10000110.6L574 H592 G598 I599 Y627 Q637 W639L574-T629 HydrophobicContact CD1-CG2 4.15Å; L574-T629 HydrophobicContact CD2-CG2 4.25Å; H592-T629 PolarHBondContact NE2-OG1 3.5Å; G598-T629 WeakPolarHBondContact O-CA 3.24Å; I599-T629 HydrophobicContact CG1-CG2 4.14Å; Y627-T629 HydrophobicContact CD2-CG2 4.07Å; Y627-T629 HydrophobicContact CE2-CG2 4.01Å; T629-Q637 PolarHBondContact N-O 3.25Å; T629-Q637 PolarHBondContact O-N 3.35Å; T629-W639 PolarHBondContact OG1-NE1 3.18Å
630V91.2Very high78.4Confident2 Ų213.1 Ų13.11%0.0127%0.073CC..EExtended strand (participates in β ladder)trans-123.8124.3-178.1-176.40000109.2I596 T597 G598 I636 V672 A674 V685I596-V630 CarbonylContact C-O 3.56Å; I596-V630 WeakPolarHBondContact CA-O 3.18Å; T597-V630 PolarHBondContact N-O 3.24Å; G598-V630 PolarHBondContact N-O 2.69Å; G598-V630 PolarHBondContact O-N 3.26Å; V630-I636 HydrophobicContact CG1-CG1 4.33Å; V630-I636 HydrophobicContact CG2-CG1 4.27Å; V630-I636 HydrophobicContact CG2-CG2 4.35Å; V630-V672 HydrophobicContact CG1-CB 4.28Å; V630-V672 HydrophobicContact CG1-CG1 3.79Å; V630-A674 HydrophobicContact CG2-CB 3.53Å; V630-V685 HydrophobicContact CG1-CG1 4Å; V630-V685 HydrophobicContact CG2-CG1 3.9Å
631A88.8Confident80.7Confident0 Ų010.7 Ų10.70%06%0.061CC..  trans-118.2117.7168.600000109.1H592 K594 K633 D634H592-A631 HydrophobicContact CB-CB 3.77Å; H592-A631 VanDerWaalsContact ND1-CB 3.29Å; H592-A631 WeakPolarHBondContact ND1-CB 3.41Å; K594-A631 HydrophobicContact CB-CB 4.08Å; A631-K633 PolarHBondContact O-N 3.05Å; A631-D634 HydrophobicContact CB-CB 4.21Å; A631-D634 PolarHBondContact O-N 3.12Å
632P81.5Confident82.2Confident23 Ų2311.6 Ų11.615%0.1496%0.06CC..THydrogen-bonded Turntrans-57.6138.7178.2-21.832.1000111T597 D634 V672T597-P632 HydrophobicContact CG2-CG 3.72Å; T597-P632 WeakPolarHBondContact OG1-CD 3.19Å; T597-P632 WeakPolarHBondContact OG1-CG 3.31Å; P632-D634 VanDerWaalsContact C-N 3.33Å; P632-V672 HydrophobicContact CB-CG2 4.16Å; P632-V672 HydrophobicContact CG-CB 4.01Å; P632-V672 HydrophobicContact CG-CG2 3.65Å
633K76.3Confident83.4Confident78 Ų7812.1 Ų12.134%0.3396%0.061SC..THydrogen-bonded Turntrans68.317.4-178.3-43.1-169.7171.7-171.40116.2A631 D690A631-K633 PolarHBondContact O-N 3.05Å; K633-D690 VanDerWaalsContact CE-OD1 3.22Å; K633-D690 WeakPolarHBondContact CE-OD1 3.16Å; K633-D690 WeakPolarHBondContact CG-OD2 3.34Å; K633-D690 IonicContact NZ-OD1 3.54Å
634D76.8Confident84Confident19 Ų1914 Ų1410%0.1027%0.072CC..SBendtrans-128.7-86.4178.2-170.220.8000114.8H592 N593 K594 A631 P632 F654H592-D634 WeakPolarHBondContact CB-OD2 3.42Å; H592-D634 IonicContact CG-OD2 2.66Å; H592-D634 IonicContact ND1-OD2 2.98Å; N593-D634 WeakPolarHBondContact CA-OD2 3.41Å; N593-D634 WeakPolarHBondContact CB-OD2 3.45Å; N593-D634 PolarHBondContact N-OD2 3.45Å; N593-D634 PolarHBondContact ND2-OD1 3.26Å; K594-D634 HydrophobicContact CB-CB 3.97Å; K594-D634 HydrophobicContact CG-CB 3.75Å; K594-D634 PolarHBondContact N-OD2 2.91Å; A631-D634 HydrophobicContact CB-CB 4.21Å; A631-D634 PolarHBondContact O-N 3.12Å; P632-D634 VanDerWaalsContact C-N 3.33Å; D634-F654 WeakPolarHBondContact O-CB 3.42Å; D634-F654 WeakPolarHBondContact O-CD2 3.3Å; D634-F654 PolarHBondContact O-N 2.69Å
635C75.4Confident83.4Confident9 Ų920 Ų206%0.06110%0.095CC..  trans-160.5178.5168.260.40000111H592 Q637 A652H592-C635 PolarHBondContact CE1-O 3.33Å; H592-C635 VanDerWaalsContact CE1-O 3.23Å; C635-Q637 VanDerWaalsContact SG-CG 3.53Å; C635-Q637 PolarHBondContact SG-OE1 2.91Å; C635-A652 WeakPolarHBondContact CA-O 3.48Å; C635-A652 WeakPolarHBondContact CB-O 3.14Å
636I85.5Confident82.7Confident2 Ų224.6 Ų24.61%0.0111%0.113CC..EExtended strand (participates in β ladder)trans-105.6129.9168.7-62.7147.4000107.1V630 K650 L651 L683 V685 Y699V630-I636 HydrophobicContact CG1-CG1 4.33Å; V630-I636 HydrophobicContact CG2-CG1 4.27Å; V630-I636 HydrophobicContact CG2-CG2 4.35Å; I636-K650 CarbonylContact O-C 3.56Å; I636-L651 HydrophobicContact CB-CB 3.99Å; I636-L651 HydrophobicContact CG2-CB 4.23Å; I636-L651 HydrophobicContact CG2-CD1 4.2Å; I636-L651 PolarHBondContact N-O 3.22Å; I636-L651 PolarHBondContact O-N 2.85Å; I636-L651 VanDerWaalsContact O-O 3.11Å; I636-L683 HydrophobicContact CG2-CD2 3.75Å; I636-V685 HydrophobicContact CD1-CB 4.08Å; I636-V685 HydrophobicContact CD1-CG1 3.84Å; I636-V685 HydrophobicContact CD1-CG2 3.83Å; I636-V685 HydrophobicContact CG1-CG1 4.09Å; I636-V685 HydrophobicContact CG1-CG2 4.32Å; I636-V685 HydrophobicContact CG2-CG2 4.35Å; I636-Y699 HydrophobicContact CD1-CD2 4.2Å; I636-Y699 HydrophobicContact CD1-CE2 3.46Å; I636-Y699 VanDerWaalsContact CD1-CE2 3.46Å
637Q87.3Confident82.3Confident4 Ų424.9 Ų24.92%0.01912%0.115CC..EExtended strand (participates in β ladder)trans-121.2132.8-176-66.7-179.8-138.100110.6A591 H592 A628 T629 C635 W639 P647 L649 K650A591-Q637 VanDerWaalsContact O-CD 3.32Å; A591-Q637 PolarHBondContact O-NE2 2.6Å; A591-Q637 PolarHBondContact O-OE1 2.9Å; H592-Q637 VanDerWaalsContact CE1-CG 3.47Å; H592-Q637 WeakPolarHBondContact CE1-CG 3.49Å; H592-Q637 PolarHBondContact CE1-OE1 3.31Å; H592-Q637 VanDerWaalsContact CE1-OE1 3.25Å; H592-Q637 PolarHBondContact ND1-OE1 3.1Å; H592-Q637 PolarHBondContact NE2-OE1 2.92Å; A628-Q637 CarbonylContact C-O 3.41Å; A628-Q637 VanDerWaalsContact CA-O 3.22Å; A628-Q637 WeakPolarHBondContact CA-O 3.43Å; T629-Q637 PolarHBondContact N-O 3.25Å; T629-Q637 PolarHBondContact O-N 3.35Å; C635-Q637 VanDerWaalsContact SG-CG 3.53Å; C635-Q637 PolarHBondContact SG-OE1 2.91Å; Q637-W639 HydrophobicContact CB-CZ2 4Å; Q637-W639 PolarHBondContact O-NE1 2.74Å; Q637-P647 HydrophobicContact CB-CB 3.96Å; Q637-P647 HydrophobicContact CG-CB 4.28Å; Q637-P647 VanDerWaalsContact NE2-CG 3.29Å; Q637-L649 CarbonylContact C-O 3.45Å; Q637-L649 WeakPolarHBondContact CA-O 3.45Å; Q637-K650 HydrophobicContact CG-CG 4.15Å
638I87.7Confident81.3Confident4 Ų425 Ų252%0.02112%0.116CC..EExtended strand (participates in β ladder)trans-98.8138.6170.4-48.7-59.6000108V626 Y627 A628 P647 V648 L649 L651 F676 L683 V701V626-I638 HydrophobicContact CG1-CG2 3.5Å; V626-I638 VanDerWaalsContact CG1-CG2 3.5Å; Y627-I638 WeakPolarHBondContact O-CA 3.37Å; A628-I638 HydrophobicContact CB-CD1 3.52Å; I638-P647 CarbonylContact O-C 3.55Å; I638-P647 WeakPolarHBondContact O-CA 3.44Å; I638-P647 WeakPolarHBondContact O-CB 3.43Å; I638-V648 PolarHBondContact O-N 2.86Å; I638-L649 HydrophobicContact CB-CB 3.86Å; I638-L649 HydrophobicContact CG1-CB 3.91Å; I638-L649 HydrophobicContact CG1-CD2 4.29Å; I638-L649 PolarHBondContact N-O 3.41Å; I638-L649 PolarHBondContact O-N 2.9Å; I638-L651 HydrophobicContact CD1-CD1 4.08Å; I638-L651 HydrophobicContact CG1-CD1 4.17Å; I638-F676 HydrophobicContact CD1-CZ 4.41Å; I638-L683 HydrophobicContact CD1-CD2 3.89Å; I638-V701 HydrophobicContact CD1-CG1 4.24Å
639W88Confident80.4Confident2 Ų225.5 Ų25.51%0.00812%0.118CC..EExtended strand (participates in β ladder)trans-131.6152.8-175.2-55.283.3000109.4L574 I588 A591 V626 Y627 T629 Q637 P647L574-W639 HydrophobicContact CD2-CD2 4.46Å; I588-W639 HydrophobicContact CD1-CE3 3.91Å; I588-W639 HydrophobicContact CD1-CZ3 3.79Å; I588-W639 HydrophobicContact CG2-CH2 4.18Å; I588-W639 HydrophobicContact CG2-CZ3 4.2Å; A591-W639 HydrophobicContact CB-CH2 3.78Å; A591-W639 HydrophobicContact CB-CZ2 3.72Å; V626-W639 WeakPolarHBondContact CA-O 3.39Å; Y627-W639 HydrophobicContact CD1-CB 3.97Å; Y627-W639 HydrophobicContact CD2-CB 3.94Å; Y627-W639 AromaticContact CD2-CD1 3.98Å; Y627-W639 HydrophobicContact CD2-CG 4.19Å; Y627-W639 HydrophobicContact CE1-CB 3.46Å; Y627-W639 VanDerWaalsContact CE1-CB 3.46Å; Y627-W639 HydrophobicContact CE1-CG 4.41Å; Y627-W639 HydrophobicContact CE2-CB 3.4Å; Y627-W639 VanDerWaalsContact CE2-CB 3.4Å; Y627-W639 AromaticContact CE2-CD1 3.57Å; Y627-W639 HydrophobicContact CE2-CD2 4.37Å; Y627-W639 AromaticContact CE2-CG 3.5Å; Y627-W639 HydrophobicContact CE2-CG 3.5Å; Y627-W639 HydrophobicContact CG-CB 4.19Å; Y627-W639 AromaticContact CZ-CG 3.65Å; Y627-W639 PolarHBondContact N-O 3.33Å; Y627-W639 PolarHBondContact O-N 3.41Å; Y627-W639 WeakPolarHBondContact OH-CB 3.12Å; T629-W639 PolarHBondContact OG1-NE1 3.18Å; Q637-W639 HydrophobicContact CB-CZ2 4Å; Q637-W639 PolarHBondContact O-NE1 2.74Å; W639-P647 HydrophobicContact CD2-CB 3.95Å; W639-P647 HydrophobicContact CE3-CB 3.96Å; W639-P647 HydrophobicContact CH2-CB 4.01Å; W639-P647 HydrophobicContact CH2-CG 4.3Å; W639-P647 HydrophobicContact CZ2-CB 4.01Å; W639-P647 HydrophobicContact CZ3-CB 3.98Å; W639-P647 HydrophobicContact CZ3-CG 4.45Å; W639-P647 VanDerWaalsContact CZ3-N 3.3Å
640D83.1Confident79.4Confident5 Ų531.7 Ų31.73%0.02715%0.145CC..EExtended strand (participates in β ladder)trans-113.7132167.6-171.2-50.9000107.2T625 R642 E643 V648T625-D640 WeakPolarHBondContact CB-OD1 3.31Å; T625-D640 PolarHBondContact OG1-OD1 3.16Å; T625-D640 PolarHBondContact OG1-OD2 2.86Å; T625-D640 VanDerWaalsContact OG1-OD2 3.06Å; D640-R642 PolarHBondContact O-N 3.41Å; D640-R642 VanDerWaalsContact OD1-CB 3.31Å; D640-R642 WeakPolarHBondContact OD1-CB 3.33Å; D640-R642 VanDerWaalsContact OD1-CG 3.31Å; D640-R642 WeakPolarHBondContact OD1-CG 3.42Å; D640-R642 IonicContact OD1-CZ 3.07Å; D640-R642 PolarHBondContact OD1-N 2.86Å; D640-R642 IonicContact OD1-NE 2.86Å; D640-R642 PolarHBondContact OD1-NE 3.34Å; D640-R642 IonicContact OD1-NH2 2.66Å; D640-R642 IonicContact OD2-CZ 3.71Å; D640-R642 IonicContact OD2-NE 3.63Å; D640-R642 PolarHBondContact OD2-NE 3.45Å; D640-R642 IonicContact OD2-NH2 2.8Å; D640-R642 PolarHBondContact OD2-NH2 2.76Å; D640-E643 HydrophobicContact CB-CB 4.49Å; D640-E643 PolarHBondContact O-N 2.98Å; D640-V648 HydrophobicContact CB-CG2 3.69Å
641L83.7Confident78.4Confident0 Ų031.6 Ų31.60%015%0.145CC..THydrogen-bonded Turntrans-54.7-24.5178.3-76.5175000113.5L243 F245 L564 I576 Q586 T625 Y627 E643L243-L641 HydrophobicContact CB-CB 4.02Å; L243-L641 WeakPolarHBondContact CD1-O 3.18Å; F245-L641 HydrophobicContact CD1-CD1 3.85Å; F245-L641 HydrophobicContact CD2-CD1 3.94Å; F245-L641 HydrophobicContact CE1-CD1 3.7Å; F245-L641 HydrophobicContact CE1-CD2 4.05Å; F245-L641 HydrophobicContact CE1-CG 4.22Å; F245-L641 HydrophobicContact CE2-CD1 3.78Å; F245-L641 HydrophobicContact CE2-CG 4.1Å; F245-L641 HydrophobicContact CG-CD1 3.94Å; F245-L641 HydrophobicContact CZ-CD1 3.64Å; F245-L641 HydrophobicContact CZ-CD2 3.87Å; F245-L641 HydrophobicContact CZ-CG 3.81Å; L564-L641 HydrophobicContact CD1-CD1 4.01Å; I576-L641 HydrophobicContact CD1-CD2 3.83Å; I576-L641 HydrophobicContact CG1-CD2 4.25Å; I576-L641 HydrophobicContact CG2-CD2 4.34Å; Q586-L641 PolarHBondContact OE1-O 3.36Å; Q586-L641 VanDerWaalsContact OE1-O 3.08Å; T625-L641 WeakPolarHBondContact O-CG 3.5Å; T625-L641 PolarHBondContact O-N 3.26Å; Y627-L641 HydrophobicContact CD1-CD2 4.08Å; Y627-L641 HydrophobicContact CD1-CG 4.14Å; Y627-L641 HydrophobicContact CE1-CD2 3.76Å; Y627-L641 HydrophobicContact CE1-CG 4.09Å; L641-E643 VanDerWaalsContact C-N 3.34Å
642R75.3Confident77.1Confident32 Ų3232.2 Ų32.212%0.12115%0.15CC..THydrogen-bonded Turntrans-83.3-16.8-178.1-53.4171.2-69.4-176.86.7112.1S240 L243 L620 T625 D640S240-R642 WeakPolarHBondContact O-CA 3.27Å; S240-R642 WeakPolarHBondContact O-CB 3.47Å; S240-R642 VanDerWaalsContact O-CG 3.25Å; S240-R642 WeakPolarHBondContact O-CG 3.42Å; L243-R642 HydrophobicContact CB-CG 4.5Å; L620-R642 VanDerWaalsContact CD2-NH1 3.27Å; L620-R642 VanDerWaalsContact CG-NH1 3.26Å; T625-R642 HydrophobicContact CG2-CG 4.43Å; D640-R642 PolarHBondContact O-N 3.41Å; D640-R642 VanDerWaalsContact OD1-CB 3.31Å; D640-R642 WeakPolarHBondContact OD1-CB 3.33Å; D640-R642 VanDerWaalsContact OD1-CG 3.31Å; D640-R642 WeakPolarHBondContact OD1-CG 3.42Å; D640-R642 IonicContact OD1-CZ 3.07Å; D640-R642 PolarHBondContact OD1-N 2.86Å; D640-R642 IonicContact OD1-NE 2.86Å; D640-R642 PolarHBondContact OD1-NE 3.34Å; D640-R642 IonicContact OD1-NH2 2.66Å; D640-R642 IonicContact OD2-CZ 3.71Å; D640-R642 IonicContact OD2-NE 3.63Å; D640-R642 PolarHBondContact OD2-NE 3.45Å; D640-R642 IonicContact OD2-NH2 2.8Å; D640-R642 PolarHBondContact OD2-NH2 2.76Å
643E73.8Confident75.7Confident33 Ų3340.7 Ų40.715%0.15418%0.184CC..  trans-100.4126174.3179.248.7-112.700109.5Q586 D640 L641 R645 Y646Q586-E643 PolarHBondContact NE2-O 2.84Å; Q586-E643 VanDerWaalsContact NE2-O 3.16Å; D640-E643 HydrophobicContact CB-CB 4.49Å; D640-E643 PolarHBondContact O-N 2.98Å; L641-E643 VanDerWaalsContact C-N 3.34Å; E643-R645 PolarHBondContact OE1-N 3.22Å; E643-Y646 VanDerWaalsContact CG-O 3.26Å; E643-Y646 WeakPolarHBondContact CG-O 3.5Å
644S74.4Confident74.4Confident49 Ų4938.6 Ų38.634%0.34318%0.175SC..  trans-112.8-6.2-169.665.40000115.7I588I588-S644 WeakPolarHBondContact CG1-O 3.47Å
645R68.9Low72.7Confident142 Ų14243 Ų4354%0.53621%0.207SC..SBendtrans-109.4-44.8-176.5-64.2178.6174.9-178.3-6.4111.8E225 E643E225-R645 IonicContact OE1-NH1 3.46Å; E225-R645 PolarHBondContact OE1-NH1 2.7Å; E225-R645 VanDerWaalsContact OE1-NH1 3.15Å; E225-R645 IonicContact OE2-NH1 3.01Å; E225-R645 PolarHBondContact OE2-NH1 3.37Å; E643-R645 PolarHBondContact OE1-N 3.22Å
646Y70.2Confident71.2Confident100 Ų10045.6 Ų45.639%0.39223%0.226SC..SBendtrans-128.9147.8-167.9-58.7-65.9000113N204 E643N204-Y646 HydrophobicContact CB-CD2 4.22Å; N204-Y646 HydrophobicContact CB-CE2 4.2Å; N204-Y646 PolarHBondContact ND2-OH 2.85Å; E643-Y646 VanDerWaalsContact CG-O 3.26Å; E643-Y646 WeakPolarHBondContact CG-O 3.5Å
647P79.4Confident68.8Low19 Ų1954.5 Ų54.512%0.12327%0.267CS..  trans-66.2146.2169.232.8-38.3000109.1Q637 I638 W639 K650Q637-P647 HydrophobicContact CB-CB 3.96Å; Q637-P647 HydrophobicContact CG-CB 4.28Å; Q637-P647 VanDerWaalsContact NE2-CG 3.29Å; I638-P647 CarbonylContact O-C 3.55Å; I638-P647 WeakPolarHBondContact O-CA 3.44Å; I638-P647 WeakPolarHBondContact O-CB 3.43Å; W639-P647 HydrophobicContact CD2-CB 3.95Å; W639-P647 HydrophobicContact CE3-CB 3.96Å; W639-P647 HydrophobicContact CH2-CB 4.01Å; W639-P647 HydrophobicContact CH2-CG 4.3Å; W639-P647 HydrophobicContact CZ2-CB 4.01Å; W639-P647 HydrophobicContact CZ3-CB 3.98Å; W639-P647 HydrophobicContact CZ3-CG 4.45Å; W639-P647 VanDerWaalsContact CZ3-N 3.3Å; P647-K650 HydrophobicContact CG-CD 4.3Å; P647-K650 HydrophobicContact CG-CG 3.93Å
648V73.5Confident66.4Low3 Ų360.5 Ų60.52%0.01830%0.298CS..SBendtrans-74.7-38.9177.3-159.20000111.6N207 F219 T221 I638 D640N207-V648 HydrophobicContact CB-CG1 4.42Å; N207-V648 PolarHBondContact ND2-O 3.4Å; N207-V648 WeakPolarHBondContact OD1-CG1 3.32Å; F219-V648 HydrophobicContact CE1-CB 4.04Å; F219-V648 HydrophobicContact CE1-CG1 3.47Å; F219-V648 VanDerWaalsContact CE1-CG1 3.47Å; F219-V648 HydrophobicContact CE1-CG2 4.31Å; F219-V648 HydrophobicContact CE2-CG1 4.12Å; F219-V648 HydrophobicContact CZ-CB 3.93Å; F219-V648 HydrophobicContact CZ-CG1 3.09Å; T221-V648 HydrophobicContact CG2-CG1 4.36Å; T221-V648 WeakPolarHBondContact OG1-CG1 3.28Å; I638-V648 PolarHBondContact O-N 2.86Å; D640-V648 HydrophobicContact CB-CG2 3.69Å
649L73.4Confident64.1Low9 Ų971.2 Ų71.25%0.04734%0.34CS..EExtended strand (participates in β ladder)trans-136.2140.7177.7-165.968.9000110.5Q637 I638 L651 A704Q637-L649 CarbonylContact C-O 3.45Å; Q637-L649 WeakPolarHBondContact CA-O 3.45Å; I638-L649 HydrophobicContact CB-CB 3.86Å; I638-L649 HydrophobicContact CG1-CB 3.91Å; I638-L649 HydrophobicContact CG1-CD2 4.29Å; I638-L649 PolarHBondContact N-O 3.41Å; I638-L649 PolarHBondContact O-N 2.9Å; L649-L651 HydrophobicContact CD2-CD2 3.61Å; L649-L651 HydrophobicContact CD2-CG 3.91Å; L649-L651 HydrophobicContact CG-CD2 4.31Å; L649-L651 HydrophobicContact CG-CG 4.38Å; L649-A704 HydrophobicContact CD1-CB 3.39Å
650K73.7Confident61.8Low131 Ų13173.6 Ų73.657%0.5736%0.357SS*.EExtended strand (participates in β ladder)trans-112111.1167.5-59-166.6174.1177.10108.2I636 Q637 P647I636-K650 CarbonylContact O-C 3.56Å; Q637-K650 HydrophobicContact CG-CG 4.15Å; P647-K650 HydrophobicContact CG-CD 4.3Å; P647-K650 HydrophobicContact CG-CG 3.93Å
651L70.8Confident59.8Low0 Ų077.9 Ų77.90%039%0.387CS..EExtended strand (participates in β ladder)trans-91.8136173.5-66.1171.4000108.8I636 I638 L649 L683 Y699I636-L651 HydrophobicContact CB-CB 3.99Å; I636-L651 HydrophobicContact CG2-CB 4.23Å; I636-L651 HydrophobicContact CG2-CD1 4.2Å; I636-L651 PolarHBondContact N-O 3.22Å; I636-L651 PolarHBondContact O-N 2.85Å; I636-L651 VanDerWaalsContact O-O 3.11Å; I638-L651 HydrophobicContact CD1-CD1 4.08Å; I638-L651 HydrophobicContact CG1-CD1 4.17Å; L649-L651 HydrophobicContact CD2-CD2 3.61Å; L649-L651 HydrophobicContact CD2-CG 3.91Å; L649-L651 HydrophobicContact CG-CD2 4.31Å; L649-L651 HydrophobicContact CG-CG 4.38Å; L651-L683 HydrophobicContact CD1-CD2 4.2Å; L651-Y699 HydrophobicContact CD1-CD2 4.44Å; L651-Y699 HydrophobicContact CD1-CG 4.09Å; L651-Y699 HydrophobicContact CD2-CD1 4.34Å
652A61.3Low57.9Low13 Ų1380.8 Ų80.811%0.10742%0.417CS..  trans51.2111.8179.800000115C635 Y699C635-A652 WeakPolarHBondContact CA-O 3.48Å; C635-A652 WeakPolarHBondContact CB-O 3.14Å; A652-Y699 HydrophobicContact CB-CE1 4.49Å; A652-Y699 WeakPolarHBondContact CB-OH 3.32Å
653K51.6Low56.5Low200 Ų20083.5 Ų83.587%0.8744%0.441SS*.  trans-90.6106167.9-159.4174.4-176-178.90107.5S655K653-S655 PolarHBondContact O-N 3.16Å
654F49Very low55.6Low34 Ų3486.6 Ų86.615%0.14947%0.467CS..  trans-64.6126.2172.9-65.7-70.9000107.7D634 S656 T688 Q693D634-F654 WeakPolarHBondContact O-CB 3.42Å; D634-F654 WeakPolarHBondContact O-CD2 3.3Å; D634-F654 PolarHBondContact O-N 2.69Å; F654-S656 PolarHBondContact O-N 3.21Å; F654-T688 HydrophobicContact CE1-CG2 4.03Å; F654-T688 HydrophobicContact CE2-CG2 4.18Å; F654-T688 HydrophobicContact CZ-CG2 3.55Å; F654-Q693 HydrophobicContact CE1-CB 4.49Å
655S41.2Very low55.1Low111 Ų11187 Ų8778%0.77646%0.461SS*.  trans-68.678.6173.2570000108.9K653 E657K653-S655 PolarHBondContact O-N 3.16Å; S655-E657 PolarHBondContact O-N 3.3Å
656S43.6Very low55.3Low64 Ų6484.4 Ų84.445%0.44846%0.457SS..  trans-91.295.9175.1138.70000108.2F654 I658F654-S656 PolarHBondContact O-N 3.21Å; S656-I658 PolarHBondContact O-N 3.31Å; S656-I658 PolarHBondContact OG-O 2.86Å
657E34.2Very low55.4Low189 Ų18980.4 Ų80.488%0.88345%0.445SS*.  trans-78.34.9163.4-79.2-162.3159.500112.9S655S655-E657 PolarHBondContact O-N 3.3Å
658I38.4Very low55.4Low130 Ų13083.5 Ų83.567%0.66746%0.46SS*.  trans-126.1106.4-177.8-51.8176.8000108.7S656 S660S656-I658 PolarHBondContact O-N 3.31Å; S656-I658 PolarHBondContact OG-O 2.86Å; I658-S660 PolarHBondContact O-N 2.76Å
659Y38.7Very low56.1Low229 Ų22986.9 Ų86.990%0.89848%0.477SS*.  trans-61.264.8162.8-59.5-84.4000110.1S661Y659-S661 PolarHBondContact O-N 2.76Å
660S38.8Very low57Low52 Ų5287 Ų8736%0.36448%0.478SS..  trans-64.5124.4170.482.20000106.8K594 I658K594-S660 PolarHBondContact NZ-O 2.97Å; K594-S660 PolarHBondContact NZ-OG 3.22Å; I658-S660 PolarHBondContact O-N 2.76Å
661S41Very low57.9Low96 Ų9681 Ų8167%0.67145%0.453SS*.  trans-52.3151.7-175.970.40000111.7Y659 S663Y659-S661 PolarHBondContact O-N 2.76Å; S661-S663 PolarHBondContact O-N 3.35Å
662G43.9Very low58.9Low61 Ų6181.2 Ų81.263%0.62945%0.454SS*.  trans-68.961176.700000112.5S664G662-S664 PolarHBondContact O-N 3.48Å
663S47.6Very low60.5Low88 Ų8880.8 Ų80.862%0.61545%0.45SS*.PPolyproline II helixtrans-57.8131.4170-72.80000109.5S661 R665S661-S663 PolarHBondContact O-N 3.35Å; S663-R665 PolarHBondContact O-N 3.24Å
664S54.3Low62.6Low99 Ų9971.5 Ų71.569%0.69241%0.411SS*.PPolyproline II helixtrans-51.4128.8168.7550000109.8G662 N666G662-S664 PolarHBondContact O-N 3.48Å; S664-N666 PolarHBondContact O-N 3.44Å
665R64.3Low64.8Low57 Ų5771.3 Ų71.322%0.21541%0.412CS..PPolyproline II helixtrans-61.8132.2179.8174.5177.4170.3-148.5-9111S663 A667 I669 P671S663-R665 PolarHBondContact O-N 3.24Å; R665-A667 PolarHBondContact O-N 3.2Å; R665-I669 PolarHBondContact NH2-O 3.46Å; R665-P671 VanDerWaalsContact NH2-N 3.17Å
666N72.2Confident67.3Low87 Ų8766.6 Ų66.647%0.46538%0.378SS..PPolyproline II helixtrans-73.4118.7166.4-173.6-10.9000109.9S664 L668 I669S664-N666 PolarHBondContact O-N 3.44Å; N666-L668 PolarHBondContact O-N 2.97Å; N666-L668 WeakPolarHBondContact OD1-CB 3.42Å; N666-L668 PolarHBondContact OD1-N 2.72Å; N666-I669 HydrophobicContact CB-CD1 4.09Å; N666-I669 HydrophobicContact CB-CG1 4.2Å; N666-I669 PolarHBondContact O-N 3.21Å; N666-I669 VanDerWaalsContact O-N 3.09Å
667A72.2Confident69.7Low16 Ų1663.6 Ų63.613%0.13236%0.357CS..THydrogen-bonded Turntrans-62.3-22.4179.500000113.4H493 R665 I669H493-A667 VanDerWaalsContact CE1-CB 3.47Å; H493-A667 WeakPolarHBondContact CE1-CB 3.49Å; H493-A667 WeakPolarHBondContact NE2-CB 3.29Å; R665-A667 PolarHBondContact O-N 3.2Å; A667-I669 PolarHBondContact O-N 2.78Å
668L80.1Confident72.3Confident84 Ų8454.9 Ų54.944%0.4432%0.317SS..THydrogen-bonded Turntrans-77.9-3.1176.9-61.5174.8000113.3Y364 P414 N666Y364-L668 VanDerWaalsContact CE1-O 3.3Å; Y364-L668 WeakPolarHBondContact CE1-O 3.37Å; Y364-L668 VanDerWaalsContact CZ-O 3.3Å; Y364-L668 PolarHBondContact OH-O 3.16Å; P414-L668 HydrophobicContact CG-CD2 4.23Å; N666-L668 PolarHBondContact O-N 2.97Å; N666-L668 WeakPolarHBondContact OD1-CB 3.42Å; N666-L668 PolarHBondContact OD1-N 2.72Å
669I88.1Confident74.5Confident75 Ų7549.9 Ų49.939%0.38529%0.293SS..SBendtrans-94.4126.5169.5-59174.7000108.4R665 N666 A667 I689R665-I669 PolarHBondContact NH2-O 3.46Å; N666-I669 HydrophobicContact CB-CD1 4.09Å; N666-I669 HydrophobicContact CB-CG1 4.2Å; N666-I669 PolarHBondContact O-N 3.21Å; N666-I669 VanDerWaalsContact O-N 3.09Å; A667-I669 PolarHBondContact O-N 2.78Å; I669-I689 HydrophobicContact CG2-CD1 4.4Å
670P91.5Very high76.7Confident10 Ų1039.3 Ų39.37%0.06525%0.254CS..PPolyproline II helixtrans-51.2138.3177.7-27.734.8000112.4P362 Y364P362-P670 HydrophobicContact CB-CG 3.88Å; Y364-P670 HydrophobicContact CD1-CB 4.29Å; Y364-P670 HydrophobicContact CD1-CG 4.05Å; Y364-P670 HydrophobicContact CE1-CG 4Å; Y364-P670 HydrophobicContact CG-CG 4.35Å
671P92.7Very high78.8Confident7 Ų738.5 Ų38.55%0.04525%0.247CC..PPolyproline II helixtrans-68.5155.9178.823.8-28.1000111.4R665 T673 T724 V725R665-P671 VanDerWaalsContact NH2-N 3.17Å; P671-T673 HydrophobicContact CB-CG2 4.01Å; P671-T673 HydrophobicContact CG-CG2 3.83Å; P671-T724 CarbonylContact O-C 3.51Å; P671-T724 WeakPolarHBondContact O-CB 3.1Å; P671-T724 PolarHBondContact O-OG1 3.1Å; P671-V725 HydrophobicContact CG-CG1 4.15Å; P671-V725 VanDerWaalsContact O-CG1 3.28Å; P671-V725 WeakPolarHBondContact O-CG1 3.27Å
672V92.6Very high81.1Confident3 Ų334.3 Ų34.32%0.01822%0.217CC..PPolyproline II helixtrans-84.1119.4154.5-173.90000107.7T597 G598 V630 P632 V685 G686 G687 T724T597-V672 CarbonylContact C-O 3.54Å; T597-V672 PolarHBondContact OG1-N 3.29Å; T597-V672 PolarHBondContact OG1-O 3.27Å; G598-V672 PolarHBondContact N-O 3.22Å; V630-V672 HydrophobicContact CG1-CB 4.28Å; V630-V672 HydrophobicContact CG1-CG1 3.79Å; P632-V672 HydrophobicContact CB-CG2 4.16Å; P632-V672 HydrophobicContact CG-CB 4.01Å; P632-V672 HydrophobicContact CG-CG2 3.65Å; V672-V685 HydrophobicContact CG1-CG1 4.36Å; V672-G686 WeakPolarHBondContact CG1-O 3.46Å; V672-G687 WeakPolarHBondContact CG2-O 3.49Å; V672-T724 VanDerWaalsContact CA-O 3.31Å; V672-T724 WeakPolarHBondContact CA-O 3.35Å; V672-T724 HydrophobicContact CG2-CG2 4.05Å
673T95.4Very high83.3Confident4 Ų431.4 Ų31.43%0.02519%0.187CC..  trans-109.6161.7-179.967.60000111.3P671 G686 T724 V725 V726P671-T673 HydrophobicContact CB-CG2 4.01Å; P671-T673 HydrophobicContact CG-CG2 3.83Å; T673-G686 PolarHBondContact O-N 2.67Å; T673-T724 PolarHBondContact N-O 3.25Å; T673-V725 HydrophobicContact CG2-CG1 4.28Å; T673-V725 WeakPolarHBondContact OG1-CA 3.33Å; T673-V726 WeakPolarHBondContact O-CG2 3.3Å; T673-V726 PolarHBondContact OG1-N 2.69Å; T673-V726 PolarHBondContact OG1-O 3.02Å
674A95.1Very high85.6Confident6 Ų627.2 Ų27.25%0.0516%0.157CC..EExtended strand (participates in β ladder)trans-135.5154.8169.400000110.3A600 V630 L683 L684 V685A600-A674 HydrophobicContact CB-CB 4.11Å; A600-A674 VanDerWaalsContact CB-O 3.27Å; A600-A674 WeakPolarHBondContact CB-O 3.36Å; V630-A674 HydrophobicContact CG2-CB 3.53Å; A674-L683 HydrophobicContact CB-CD1 4.12Å; A674-L683 HydrophobicContact CB-CG 4.45Å; A674-L684 CarbonylContact C-O 3.58Å; A674-L684 WeakPolarHBondContact CA-O 3.09Å; A674-L684 WeakPolarHBondContact CB-O 3.36Å; A674-V685 HydrophobicContact CB-CB 4.37Å; A674-V685 HydrophobicContact CB-CG1 4.32Å; A674-V685 HydrophobicContact CB-CG2 3.88Å
675V96Very high87.4Confident29 Ų2922.6 Ų22.618%0.17613%0.125CC..EExtended strand (participates in β ladder)trans-145.6133.4179.2-179.70000109.1L684 V726 W728V675-L684 PolarHBondContact N-O 3.37Å; V675-L684 PolarHBondContact O-N 3.1Å; V675-V726 WeakPolarHBondContact CG2-O 3.39Å; V675-W728 HydrophobicContact CG1-CB 3.96Å
676F93.5Very high88.7Confident12 Ų1219.9 Ų19.95%0.05312%0.115CC..EExtended strand (participates in β ladder)trans-72.1143.3171.5-77.3-93.1000110.1A600 N602 V626 A628 I638 L683 V701A600-F676 HydrophobicContact CB-CD2 3.71Å; A600-F676 HydrophobicContact CB-CE2 3.83Å; A600-F676 WeakPolarHBondContact O-CE2 3.41Å; N602-F676 HydrophobicContact CB-CD1 4.05Å; N602-F676 HydrophobicContact CB-CD2 4.03Å; N602-F676 HydrophobicContact CB-CE1 4.07Å; N602-F676 HydrophobicContact CB-CE2 4.08Å; N602-F676 HydrophobicContact CB-CG 4.02Å; N602-F676 HydrophobicContact CB-CZ 4.11Å; V626-F676 HydrophobicContact CG1-CE1 4.48Å; V626-F676 HydrophobicContact CG1-CZ 4.14Å; A628-F676 HydrophobicContact CB-CE2 3.77Å; A628-F676 HydrophobicContact CB-CZ 3.86Å; I638-F676 HydrophobicContact CD1-CZ 4.41Å; F676-L683 HydrophobicContact CD1-CD1 4.2Å; F676-L683 HydrophobicContact CD2-CD1 3.89Å; F676-L683 HydrophobicContact CE1-CD1 4.28Å; F676-L683 HydrophobicContact CE2-CD1 3.94Å; F676-L683 HydrophobicContact CG-CD1 4.01Å; F676-L683 HydrophobicContact CZ-CD1 4.13Å; F676-V701 HydrophobicContact CD1-CG1 4.28Å; F676-V701 HydrophobicContact CE1-CB 4.38Å; F676-V701 HydrophobicContact CE1-CG1 3.76Å; F676-V701 HydrophobicContact CE1-CG2 4.26Å
677S92.5Very high89.2Confident1 Ų115.8 Ų15.81%0.0079%0.093CC..  trans-55.1149.9164.2610000110.7C679 G680 T681 K682S677-C679 PolarHBondContact O-N 3.47Å; S677-G680 WeakPolarHBondContact O-CA 3.36Å; S677-G680 PolarHBondContact O-N 3.35Å; S677-G680 PolarHBondContact OG-N 3.31Å; S677-T681 PolarHBondContact OG-N 3.25Å; S677-K682 PolarHBondContact N-O 3.46Å; S677-K682 PolarHBondContact OG-N 2.89Å; S677-K682 PolarHBondContact OG-O 2.76Å
678P90.2Very high89.2Confident6 Ų615.1 Ų15.14%0.0399%0.087CC..THydrogen-bonded Turntrans-56-26.6179-32.238.6000114.9Y340 G604 S608 H729 P730Y340-P678 HydrophobicContact CD1-CB 4.34Å; Y340-P678 HydrophobicContact CD2-CB 3.59Å; Y340-P678 HydrophobicContact CD2-CG 3.65Å; Y340-P678 HydrophobicContact CE2-CB 3.86Å; Y340-P678 HydrophobicContact CE2-CG 3.48Å; Y340-P678 VanDerWaalsContact CE2-CG 3.48Å; Y340-P678 HydrophobicContact CG-CB 3.86Å; Y340-P678 HydrophobicContact CG-CG 4.4Å; G604-P678 WeakPolarHBondContact CA-O 3.28Å; S608-P678 WeakPolarHBondContact CB-O 3.16Å; S608-P678 PolarHBondContact OG-O 2.94Å; P678-H729 WeakPolarHBondContact CG-O 3.4Å; P678-P730 WeakPolarHBondContact CG-O 3.38Å
679C84.2Confident88.1Confident25 Ų2515.2 Ų15.217%0.1699%0.087CC..THydrogen-bonded Turntrans-88.21.7174.862.10000114Y340 S608 F610 S677 T681Y340-C679 HydrophobicContact CD1-CB 4.2Å; Y340-C679 HydrophobicContact CE1-CB 4.33Å; S608-C679 WeakPolarHBondContact OG-CA 3.36Å; F610-C679 WeakPolarHBondContact CE1-O 3.26Å; S677-C679 PolarHBondContact O-N 3.47Å; C679-T681 PolarHBondContact O-N 3.03Å; C679-T681 PolarHBondContact SG-OG1 2.93Å
680G84.5Confident86.6Confident8 Ų814 Ų148%0.0828%0.081CC..SBendtrans71.34.8172.300000116.3N602 S677 V701N602-G680 PolarHBondContact ND2-O 2.92Å; N602-G680 WeakPolarHBondContact OD1-CA 3.27Å; S677-G680 WeakPolarHBondContact O-CA 3.36Å; S677-G680 PolarHBondContact O-N 3.35Å; S677-G680 PolarHBondContact OG-N 3.31Å; G680-V701 VanDerWaalsContact O-CG2 3.32Å; G680-V701 WeakPolarHBondContact O-CG2 3.24Å
681T83.6Confident84.7Confident34 Ų3419.4 Ų19.421%0.20911%0.114CC..SBendtrans-95.5-20.9-175.658.30000114.1S677 C679 D700 V701S677-T681 PolarHBondContact OG-N 3.25Å; C679-T681 PolarHBondContact O-N 3.03Å; C679-T681 PolarHBondContact SG-OG1 2.93Å; T681-D700 VanDerWaalsContact O-OD1 3.13Å; T681-V701 VanDerWaalsContact O-CG2 3.3Å; T681-V701 WeakPolarHBondContact O-CG2 3.46Å; T681-V701 PolarHBondContact O-N 3.09Å
682K88.2Confident82.9Confident9 Ų926.2 Ų26.24%0.03915%0.15CC..EExtended strand (participates in β ladder)trans-120.7149.4-179.1-61.9159.9176.7173.40110T343 D344 E345 L346 S677 I698 Y699 L709 W728T343-K682 PolarHBondContact O-NZ 3.25Å; D344-K682 PolarHBondContact O-NZ 2.69Å; E345-K682 PolarHBondContact O-NZ 2.91Å; L346-K682 HydrophobicContact CD2-CD 3.66Å; L346-K682 HydrophobicContact CD2-CG 4.45Å; S677-K682 PolarHBondContact N-O 3.46Å; S677-K682 PolarHBondContact OG-N 2.89Å; S677-K682 PolarHBondContact OG-O 2.76Å; K682-I698 HydrophobicContact CB-CG2 4.14Å; K682-Y699 CarbonylContact C-O 3.39Å; K682-Y699 VanDerWaalsContact CA-O 3.28Å; K682-Y699 WeakPolarHBondContact CA-O 3.04Å; K682-L709 HydrophobicContact CG-CD1 4.41Å; K682-W728 HydrophobicContact CB-CH2 3.93Å; K682-W728 HydrophobicContact CB-CZ3 4.21Å; K682-W728 HydrophobicContact CD-CH2 4.13Å
683L91.6Very high81.4Confident0 Ų027.8 Ų27.80%016%0.157CC..EExtended strand (participates in β ladder)trans-120.9121.7172.6-176.973.8000109.5A600 A628 I636 I638 L651 A674 F676 V685 I698 Y699 V701A600-L683 HydrophobicContact CB-CD1 4.11Å; A628-L683 HydrophobicContact CB-CD1 4.01Å; A628-L683 HydrophobicContact CB-CD2 3.87Å; I636-L683 HydrophobicContact CG2-CD2 3.75Å; I638-L683 HydrophobicContact CD1-CD2 3.89Å; L651-L683 HydrophobicContact CD1-CD2 4.2Å; A674-L683 HydrophobicContact CB-CD1 4.12Å; A674-L683 HydrophobicContact CB-CG 4.45Å; F676-L683 HydrophobicContact CD1-CD1 4.2Å; F676-L683 HydrophobicContact CD2-CD1 3.89Å; F676-L683 HydrophobicContact CE1-CD1 4.28Å; F676-L683 HydrophobicContact CE2-CD1 3.94Å; F676-L683 HydrophobicContact CG-CD1 4.01Å; F676-L683 HydrophobicContact CZ-CD1 4.13Å; L683-V685 HydrophobicContact CD2-CG2 3.72Å; L683-V685 HydrophobicContact CG-CG2 3.81Å; L683-I698 CarbonylContact O-C 3.57Å; L683-I698 WeakPolarHBondContact O-CA 3.39Å; L683-Y699 PolarHBondContact N-O 2.98Å; L683-Y699 PolarHBondContact O-N 2.76Å; L683-V701 HydrophobicContact CB-CG1 3.46Å; L683-V701 VanDerWaalsContact CB-CG1 3.46Å
684L94.4Very high80.4Confident0 Ų028.7 Ų28.70%016%0.164CC..EExtended strand (participates in β ladder)trans-91.3130.6169175.468.6000108.9A674 V675 P696 I698 L712 V726 W728 V735A674-L684 CarbonylContact C-O 3.58Å; A674-L684 WeakPolarHBondContact CA-O 3.09Å; A674-L684 WeakPolarHBondContact CB-O 3.36Å; V675-L684 PolarHBondContact N-O 3.37Å; V675-L684 PolarHBondContact O-N 3.1Å; L684-P696 HydrophobicContact CD1-CB 4.47Å; L684-I698 HydrophobicContact CD1-CD1 4.45Å; L684-I698 HydrophobicContact CD1-CG1 3.69Å; L684-L712 HydrophobicContact CD1-CD1 3.79Å; L684-V726 HydrophobicContact CD2-CB 3.65Å; L684-V726 HydrophobicContact CD2-CG1 4.31Å; L684-V726 HydrophobicContact CD2-CG2 4.06Å; L684-V726 HydrophobicContact CG-CB 3.9Å; L684-V726 HydrophobicContact CG-CG1 4.26Å; L684-V726 HydrophobicContact CG-CG2 3.92Å; L684-W728 HydrophobicContact CB-CE3 3.62Å; L684-W728 HydrophobicContact CB-CZ3 3.77Å; L684-W728 HydrophobicContact CD2-CE3 4.31Å; L684-V735 HydrophobicContact CD2-CB 3.63Å; L684-V735 HydrophobicContact CD2-CG1 3.67Å; L684-V735 HydrophobicContact CD2-CG2 4.34Å
685V92.8Very high80Confident2 Ų228.9 Ų28.91%0.01217%0.165CC..EExtended strand (participates in β ladder)trans-126.6137.7177.9-171.90000109.2V630 I636 V672 A674 L683 P696 V697 Y699V630-V685 HydrophobicContact CG1-CG1 4Å; V630-V685 HydrophobicContact CG2-CG1 3.9Å; I636-V685 HydrophobicContact CD1-CB 4.08Å; I636-V685 HydrophobicContact CD1-CG1 3.84Å; I636-V685 HydrophobicContact CD1-CG2 3.83Å; I636-V685 HydrophobicContact CG1-CG1 4.09Å; I636-V685 HydrophobicContact CG1-CG2 4.32Å; I636-V685 HydrophobicContact CG2-CG2 4.35Å; V672-V685 HydrophobicContact CG1-CG1 4.36Å; A674-V685 HydrophobicContact CB-CB 4.37Å; A674-V685 HydrophobicContact CB-CG1 4.32Å; A674-V685 HydrophobicContact CB-CG2 3.88Å; L683-V685 HydrophobicContact CD2-CG2 3.72Å; L683-V685 HydrophobicContact CG-CG2 3.81Å; V685-P696 CarbonylContact O-C 3.54Å; V685-P696 VanDerWaalsContact O-CA 3.28Å; V685-P696 WeakPolarHBondContact O-CA 2.85Å; V685-P696 WeakPolarHBondContact O-CB 3.32Å; V685-V697 PolarHBondContact N-O 2.83Å; V685-V697 PolarHBondContact O-N 3.4Å; V685-Y699 HydrophobicContact CG2-CD2 4.17Å; V685-Y699 HydrophobicContact CG2-CE2 4.33Å
686G91Very high79.7Confident0 Ų027.6 Ų27.60%016%0.157CC..PPolyproline II helixtrans-63.1156.9172.400000112.5V672 T673 T724V672-G686 WeakPolarHBondContact CG1-O 3.46Å; T673-G686 PolarHBondContact O-N 2.67Å; G686-T724 WeakPolarHBondContact CA-O 3.39Å
687G83.9Confident79.6Confident0 Ų027 Ų270%015%0.154CC..PPolyproline II helixtrans-61.2155.2171.200000111.4V672 Q693 S695 A723V672-G687 WeakPolarHBondContact CG2-O 3.49Å; G687-Q693 CarbonylContact C-O 3.53Å; G687-Q693 VanDerWaalsContact CA-O 3.31Å; G687-Q693 WeakPolarHBondContact CA-O 3.48Å; G687-S695 WeakPolarHBondContact CA-O 3.12Å; G687-A723 PolarHBondContact N-O 2.8Å
688T71Confident79.5Confident3 Ų327 Ų272%0.01815%0.154CC..PPolyproline II helixtrans-98.1164.117466.80000110.5F654 D690 Q693 S694F654-T688 HydrophobicContact CE1-CG2 4.03Å; F654-T688 HydrophobicContact CE2-CG2 4.18Å; F654-T688 HydrophobicContact CZ-CG2 3.55Å; T688-D690 PolarHBondContact O-N 3.48Å; T688-Q693 PolarHBondContact N-O 3.28Å; T688-S694 WeakPolarHBondContact O-CA 3.4Å
689I57.7Low79.3Confident86 Ų8626.9 Ų26.944%0.44115%0.153SC..SBendtrans-73.7-12.9177.3-64.8163.3000111.1I669 V691 P722I669-I689 HydrophobicContact CG2-CD1 4.4Å; I689-V691 PolarHBondContact O-N 3.01Å; I689-P722 HydrophobicContact CG1-CG 4.12Å
690D56.7Low79.2Confident48 Ų4826.3 Ų26.326%0.25715%0.148SC..SBendtrans-68.4134.7175.6-70-23.7000109.7K633 T688 N692 Q693K633-D690 VanDerWaalsContact CE-OD1 3.22Å; K633-D690 WeakPolarHBondContact CE-OD1 3.16Å; K633-D690 WeakPolarHBondContact CG-OD2 3.34Å; K633-D690 IonicContact NZ-OD1 3.54Å; T688-D690 PolarHBondContact O-N 3.48Å; D690-N692 PolarHBondContact O-N 2.95Å; D690-Q693 PolarHBondContact O-N 3.37Å
691V50.3Low78.9Confident125 Ų12526.3 Ų26.376%0.75815%0.147SC*.G310 helixtrans-52.5-28-174.4-177.40000112.1I689 Q693I689-V691 PolarHBondContact O-N 3.01Å; V691-Q693 PolarHBondContact O-N 3.46Å
692N55.1Low78.4Confident149 Ų14927.9 Ų27.980%0.79715%0.149SC*.G310 helixtrans-78.1-15-177.5-63.4-12.4000114.2D690D690-N692 PolarHBondContact O-N 2.95Å
693Q61.5Low77.4Confident36 Ų3632.3 Ų32.317%0.16817%0.168CC..G310 helixtrans-146.552.5-178-160.4173.8-15.600113.6F654 G687 T688 D690 V691 S695 V697 Y699F654-Q693 HydrophobicContact CE1-CB 4.49Å; G687-Q693 CarbonylContact C-O 3.53Å; G687-Q693 VanDerWaalsContact CA-O 3.31Å; G687-Q693 WeakPolarHBondContact CA-O 3.48Å; T688-Q693 PolarHBondContact N-O 3.28Å; D690-Q693 PolarHBondContact O-N 3.37Å; V691-Q693 PolarHBondContact O-N 3.46Å; Q693-S695 PolarHBondContact O-N 2.83Å; Q693-V697 HydrophobicContact CG-CG2 4.16Å; Q693-Y699 PolarHBondContact NE2-OH 3.34Å
694S73.6Confident75.7Confident23 Ų2333.9 Ų33.916%0.16118%0.181CC..  trans-65.3-18174.465.60000114.3T688 R717 P722 A723T688-S694 WeakPolarHBondContact O-CA 3.4Å; S694-R717 PolarHBondContact O-NH1 3.04Å; S694-P722 WeakPolarHBondContact O-CA 3.44Å; S694-A723 PolarHBondContact O-N 2.57Å; S694-A723 VanDerWaalsContact O-N 3.08Å
695S87Confident73.7Confident11 Ų1137.9 Ų37.98%0.07721%0.208CC..SBendtrans-92.9141.6-175.5-60.80000111.8G687 Q693 V697 N713G687-S695 WeakPolarHBondContact CA-O 3.12Å; Q693-S695 PolarHBondContact O-N 2.83Å; S695-V697 WeakPolarHBondContact O-CG2 3.33Å; S695-N713 WeakPolarHBondContact CB-OD1 3.06Å; S695-N713 PolarHBondContact OG-OD1 3.06Å
696P91.4Very high72Confident1 Ų140.9 Ų40.91%0.00623%0.229CC..  trans-61.5154.2170.9-21.732.9000112.6L684 V685 L712 A723 V726 T737L684-P696 HydrophobicContact CD1-CB 4.47Å; V685-P696 CarbonylContact O-C 3.54Å; V685-P696 VanDerWaalsContact O-CA 3.28Å; V685-P696 WeakPolarHBondContact O-CA 2.85Å; V685-P696 WeakPolarHBondContact O-CB 3.32Å; P696-L712 HydrophobicContact CB-CB 4.18Å; P696-L712 HydrophobicContact CB-CD1 4.16Å; P696-L712 HydrophobicContact CB-CG 4.43Å; P696-L712 WeakPolarHBondContact O-CB 3.46Å; P696-L712 PolarHBondContact O-N 3.39Å; P696-A723 HydrophobicContact CG-CB 3.68Å; P696-A723 WeakPolarHBondContact CG-O 3.39Å; P696-V726 HydrophobicContact CB-CG1 4.02Å; P696-V726 HydrophobicContact CG-CG1 4.23Å; P696-T737 HydrophobicContact CB-CG2 4.12Å; P696-T737 HydrophobicContact CG-CG2 3.75Å
697V89.6Confident71Confident0 Ų048 Ų480%026%0.262CS..EExtended strand (participates in β ladder)trans-140.7143.9-170.1174.50000111.5V685 Q693 S695 Y699 P708 A710 I711V685-V697 PolarHBondContact N-O 2.83Å; V685-V697 PolarHBondContact O-N 3.4Å; Q693-V697 HydrophobicContact CG-CG2 4.16Å; S695-V697 WeakPolarHBondContact O-CG2 3.33Å; V697-Y699 HydrophobicContact CB-CE2 4.11Å; V697-Y699 HydrophobicContact CG1-CD2 4.06Å; V697-Y699 HydrophobicContact CG1-CE1 4.11Å; V697-Y699 HydrophobicContact CG1-CE2 3.5Å; V697-P708 HydrophobicContact CG1-CB 3.16Å; V697-P708 HydrophobicContact CG1-CG 4.2Å; V697-A710 WeakPolarHBondContact CA-O 3.44Å; V697-I711 HydrophobicContact CG2-CB 4.47Å; V697-I711 HydrophobicContact CG2-CG1 4.12Å; V697-I711 HydrophobicContact CG2-CG2 4.24Å
698I90.9Very high70.8Confident0 Ų050.3 Ų50.30%028%0.277CS..EExtended strand (participates in β ladder)trans-109.1128.7175.3-55.6174.3000109.4L346 P347 K682 L683 L684 L709 A710 L712 W728L346-I698 HydrophobicContact CD2-CG2 3.92Å; P347-I698 HydrophobicContact CG-CD1 3.94Å; K682-I698 HydrophobicContact CB-CG2 4.14Å; L683-I698 CarbonylContact O-C 3.57Å; L683-I698 WeakPolarHBondContact O-CA 3.39Å; L684-I698 HydrophobicContact CD1-CD1 4.45Å; L684-I698 HydrophobicContact CD1-CG1 3.69Å; I698-L709 WeakPolarHBondContact O-CB 3.15Å; I698-L709 PolarHBondContact O-N 2.87Å; I698-A710 HydrophobicContact CB-CB 4.49Å; I698-A710 PolarHBondContact N-O 2.97Å; I698-A710 PolarHBondContact O-N 2.94Å; I698-L712 HydrophobicContact CD1-CD2 4.26Å; I698-W728 HydrophobicContact CD1-CH2 4.43Å; I698-W728 HydrophobicContact CG2-CH2 4.31Å; I698-W728 HydrophobicContact CG2-CZ3 4.34Å
699Y86.1Confident71.3Confident4 Ų453.5 Ų53.52%0.01629%0.294CS..EExtended strand (participates in β ladder)trans-112.8152.9174.1-64.1-81.9000111.2I636 L651 A652 K682 L683 V685 Q693 V697 P708I636-Y699 HydrophobicContact CD1-CD2 4.2Å; I636-Y699 HydrophobicContact CD1-CE2 3.46Å; I636-Y699 VanDerWaalsContact CD1-CE2 3.46Å; L651-Y699 HydrophobicContact CD1-CD2 4.44Å; L651-Y699 HydrophobicContact CD1-CG 4.09Å; L651-Y699 HydrophobicContact CD2-CD1 4.34Å; A652-Y699 HydrophobicContact CB-CE1 4.49Å; A652-Y699 WeakPolarHBondContact CB-OH 3.32Å; K682-Y699 CarbonylContact C-O 3.39Å; K682-Y699 VanDerWaalsContact CA-O 3.28Å; K682-Y699 WeakPolarHBondContact CA-O 3.04Å; L683-Y699 PolarHBondContact N-O 2.98Å; L683-Y699 PolarHBondContact O-N 2.76Å; V685-Y699 HydrophobicContact CG2-CD2 4.17Å; V685-Y699 HydrophobicContact CG2-CE2 4.33Å; Q693-Y699 PolarHBondContact NE2-OH 3.34Å; V697-Y699 HydrophobicContact CB-CE2 4.11Å; V697-Y699 HydrophobicContact CG1-CD2 4.06Å; V697-Y699 HydrophobicContact CG1-CE1 4.11Å; V697-Y699 HydrophobicContact CG1-CE2 3.5Å; Y699-P708 HydrophobicContact CD1-CB 4.35Å; Y699-P708 HydrophobicContact CE1-CB 3.92Å
700D83.3Confident72.7Confident14 Ų1449.9 Ų49.98%0.07528%0.276CS..EExtended strand (participates in β ladder)trans-83.5122.2162.5-159.6-39.6000107.5T681 R702 K703 L709T681-D700 VanDerWaalsContact O-OD1 3.13Å; D700-R702 PolarHBondContact O-N 3.4Å; D700-R702 WeakPolarHBondContact OD1-CB 3.18Å; D700-R702 WeakPolarHBondContact OD1-CG 3.34Å; D700-R702 IonicContact OD1-CZ 2.73Å; D700-R702 PolarHBondContact OD1-N 3.35Å; D700-R702 IonicContact OD1-NE 3.65Å; D700-R702 PolarHBondContact OD1-NE 2.96Å; D700-R702 IonicContact OD1-NH2 2.94Å; D700-R702 IonicContact OD2-CZ 3.6Å; D700-R702 IonicContact OD2-NE 3.72Å; D700-R702 IonicContact OD2-NH2 3.89Å; D700-R702 PolarHBondContact OD2-NH2 2.83Å; D700-K703 HydrophobicContact CB-CB 4.23Å; D700-K703 HydrophobicContact CB-CD 4.35Å; D700-K703 HydrophobicContact CB-CG 4.13Å; D700-L709 HydrophobicContact CB-CD1 3.82Å; D700-L709 HydrophobicContact CB-CD2 4.23Å; D700-L709 HydrophobicContact CB-CG 4.12Å
701V78Confident74.1Confident8 Ų851.7 Ų51.75%0.04829%0.285CS..THydrogen-bonded Turntrans-76.5-10178.7-61.80000112.5W209 I638 F676 G680 T681 L683W209-V701 WeakPolarHBondContact CH2-O 3.14Å; W209-V701 WeakPolarHBondContact CZ2-O 3.49Å; I638-V701 HydrophobicContact CD1-CG1 4.24Å; F676-V701 HydrophobicContact CD1-CG1 4.28Å; F676-V701 HydrophobicContact CE1-CB 4.38Å; F676-V701 HydrophobicContact CE1-CG1 3.76Å; F676-V701 HydrophobicContact CE1-CG2 4.26Å; G680-V701 VanDerWaalsContact O-CG2 3.32Å; G680-V701 WeakPolarHBondContact O-CG2 3.24Å; T681-V701 VanDerWaalsContact O-CG2 3.3Å; T681-V701 WeakPolarHBondContact O-CG2 3.46Å; T681-V701 PolarHBondContact O-N 3.09Å; L683-V701 HydrophobicContact CB-CG1 3.46Å; L683-V701 VanDerWaalsContact CB-CG1 3.46Å
702R72.1Confident76Confident66 Ų6645.8 Ų45.825%0.24925%0.25CC..THydrogen-bonded Turntrans-87.1-17.8-179.5-52.6170.2-68.2179.65.4113.4W209 D700W209-R702 HydrophobicContact CD2-CB 4.09Å; W209-R702 VanDerWaalsContact CE2-O 3.23Å; W209-R702 HydrophobicContact CE3-CB 3.78Å; W209-R702 HydrophobicContact CE3-CG 3.83Å; W209-R702 VanDerWaalsContact CH2-CA 3.47Å; W209-R702 HydrophobicContact CH2-CB 4.09Å; W209-R702 HydrophobicContact CH2-CG 3.96Å; W209-R702 VanDerWaalsContact CZ2-CA 3.42Å; W209-R702 HydrophobicContact CZ2-CB 4.36Å; W209-R702 HydrophobicContact CZ3-CB 3.79Å; W209-R702 HydrophobicContact CZ3-CG 3.46Å; W209-R702 VanDerWaalsContact CZ3-CG 3.46Å; W209-R702 PolarHBondContact NE1-O 3.05Å; W209-R702 VanDerWaalsContact NE1-O 3.16Å; D700-R702 PolarHBondContact O-N 3.4Å; D700-R702 WeakPolarHBondContact OD1-CB 3.18Å; D700-R702 WeakPolarHBondContact OD1-CG 3.34Å; D700-R702 IonicContact OD1-CZ 2.73Å; D700-R702 PolarHBondContact OD1-N 3.35Å; D700-R702 IonicContact OD1-NE 3.65Å; D700-R702 PolarHBondContact OD1-NE 2.96Å; D700-R702 IonicContact OD1-NH2 2.94Å; D700-R702 IonicContact OD2-CZ 3.6Å; D700-R702 IonicContact OD2-NE 3.72Å; D700-R702 IonicContact OD2-NH2 3.89Å; D700-R702 PolarHBondContact OD2-NH2 2.83Å
703K67.8Low77.1Confident102 Ų10243.6 Ų43.644%0.44324%0.238SC..  trans-108.4127.4-176.1-61.2-171.6179-169.80109.5D700 C705D700-K703 HydrophobicContact CB-CB 4.23Å; D700-K703 HydrophobicContact CB-CD 4.35Å; D700-K703 HydrophobicContact CB-CG 4.13Å; K703-C705 PolarHBondContact O-N 2.7Å
704A55.6Low77.5Confident34 Ų3442.7 Ų42.728%0.28123%0.233SC..  trans-72.8-11.2175.700000113.9T200 L649 S706T200-A704 HydrophobicContact CG2-CB 3.56Å; L649-A704 HydrophobicContact CD1-CB 3.39Å; A704-S706 PolarHBondContact O-N 3.04Å
705C52.3Low76.8Confident83 Ų8350.9 Ų50.956%0.56127%0.269SS*.  trans-61.9131.3-179.8-66.50000110.8K703 H707K703-C705 PolarHBondContact O-N 2.7Å; C705-H707 PolarHBondContact O-N 2.57Å; C705-H707 VanDerWaalsContact O-N 3.15Å
706S57.8Low75.2Confident65 Ų6556.3 Ų56.346%0.45530%0.296SS..  trans-70.2-7.2-174.653.70000114.7A704A704-S706 PolarHBondContact O-N 3.04Å
707H69.2Low73.5Confident151 Ų15158 Ų5870%0.69930%0.302SS*.SBendtrans-82133.7-175.1-66.2-59.2000112C705C705-H707 PolarHBondContact O-N 2.57Å; C705-H707 VanDerWaalsContact O-N 3.15Å
708P80Confident71.7Confident48 Ų4863.5 Ų63.531%0.31234%0.336SS..  trans-68.2143175.729.7-35.5000111.9V697 Y699 A710 I711V697-P708 HydrophobicContact CG1-CB 3.16Å; V697-P708 HydrophobicContact CG1-CG 4.2Å; Y699-P708 HydrophobicContact CD1-CB 4.35Å; Y699-P708 HydrophobicContact CE1-CB 3.92Å; P708-A710 VanDerWaalsContact C-N 3.35Å; P708-I711 HydrophobicContact CB-CG1 4.39Å; P708-I711 HydrophobicContact CG-CD1 4.19Å; P708-I711 HydrophobicContact CG-CG1 4Å
709L82.3Confident70.1Confident69 Ų6968 Ų6836%0.36136%0.36SS..SBendtrans-68.4-37.2171.9-67.7-178000111.8L346 K682 I698 D700L346-L709 HydrophobicContact CD1-CB 3.7Å; L346-L709 HydrophobicContact CD1-CD1 4.26Å; L346-L709 HydrophobicContact CD2-CB 4.46Å; L346-L709 HydrophobicContact CD2-CD1 4Å; K682-L709 HydrophobicContact CG-CD1 4.41Å; I698-L709 WeakPolarHBondContact O-CB 3.15Å; I698-L709 PolarHBondContact O-N 2.87Å; D700-L709 HydrophobicContact CB-CD1 3.82Å; D700-L709 HydrophobicContact CB-CD2 4.23Å; D700-L709 HydrophobicContact CB-CG 4.12Å
710A85.7Confident69.3Low10 Ų1074 Ų748%0.08339%0.393CS..EExtended strand (participates in β ladder)trans-154.5145178.100000111.1L346 N348 V697 I698 P708L346-A710 HydrophobicContact CD1-CB 4.34Å; N348-A710 HydrophobicContact CB-CB 3.94Å; V697-A710 WeakPolarHBondContact CA-O 3.44Å; I698-A710 HydrophobicContact CB-CB 4.49Å; I698-A710 PolarHBondContact N-O 2.97Å; I698-A710 PolarHBondContact O-N 2.94Å; P708-A710 VanDerWaalsContact C-N 3.35Å
711I87.4Confident69.2Low86 Ų8674.2 Ų74.244%0.44140%0.395SS..EExtended strand (participates in β ladder)trans-110.5124.2171-56176.3000107.7V697 P708 N713V697-I711 HydrophobicContact CG2-CB 4.47Å; V697-I711 HydrophobicContact CG2-CG1 4.12Å; V697-I711 HydrophobicContact CG2-CG2 4.24Å; P708-I711 HydrophobicContact CB-CG1 4.39Å; P708-I711 HydrophobicContact CG-CD1 4.19Å; P708-I711 HydrophobicContact CG-CG1 4Å; I711-N713 WeakPolarHBondContact CG2-OD1 3.45Å; I711-N713 PolarHBondContact O-N 2.87Å; I711-N713 VanDerWaalsContact O-N 3.1Å
712L88.6Confident69.6Low2 Ų274.5 Ų74.51%0.0140%0.397CS..  trans-87.176.9-177.1-55.7-171.7000110P347 N348 L684 P696 I698 V735 T737 Y747P347-L712 WeakPolarHBondContact O-CD2 3.39Å; N348-L712 HydrophobicContact CB-CD2 3.98Å; L684-L712 HydrophobicContact CD1-CD1 3.79Å; P696-L712 HydrophobicContact CB-CB 4.18Å; P696-L712 HydrophobicContact CB-CD1 4.16Å; P696-L712 HydrophobicContact CB-CG 4.43Å; P696-L712 WeakPolarHBondContact O-CB 3.46Å; P696-L712 PolarHBondContact O-N 3.39Å; I698-L712 HydrophobicContact CD1-CD2 4.26Å; L712-V735 HydrophobicContact CD1-CG2 3.66Å; L712-T737 HydrophobicContact CD1-CG2 4.17Å; L712-Y747 HydrophobicContact CB-CD1 4.31Å; L712-Y747 HydrophobicContact CB-CD2 4.39Å; L712-Y747 HydrophobicContact CB-CE1 3.95Å; L712-Y747 HydrophobicContact CB-CE2 4.03Å; L712-Y747 HydrophobicContact CD1-CD2 3.94Å; L712-Y747 HydrophobicContact CD1-CE2 4.26Å; L712-Y747 HydrophobicContact CD1-CG 4.2Å; L712-Y747 HydrophobicContact CD2-CD1 4.11Å; L712-Y747 HydrophobicContact CD2-CG 4.21Å; L712-Y747 PolarHBondContact O-OH 3.13Å
713N79.3Confident70.5Confident102 Ų10271.4 Ų71.455%0.54539%0.386SS..  trans-77.8149.8178.2-71.4-30.5000111.9S695 I711 Y747S695-N713 WeakPolarHBondContact CB-OD1 3.06Å; S695-N713 PolarHBondContact OG-OD1 3.06Å; I711-N713 WeakPolarHBondContact CG2-OD1 3.45Å; I711-N713 PolarHBondContact O-N 2.87Å; I711-N713 VanDerWaalsContact O-N 3.1Å; N713-Y747 PolarHBondContact O-OH 3.09Å
714H68.8Low71.6Confident17 Ų1766.5 Ų66.58%0.07936%0.364CS..  trans-121.9112.8176.3-177.5-86.8000109.2S353 I716 R717S353-H714 WeakPolarHBondContact CB-NE2 3.41Å; S353-H714 PolarHBondContact OG-CD2 3.24Å; S353-H714 PolarHBondContact OG-NE2 3.22Å; H714-I716 PolarHBondContact ND1-N 3.11Å; H714-I716 PolarHBondContact O-N 3.48Å; H714-R717 HydrophobicContact CB-CG 4.06Å; H714-R717 PolarHBondContact ND1-N 2.87Å; H714-R717 PolarHBondContact O-N 2.89Å
715E59.6Low73.5Confident196 Ų19664.9 Ų64.992%0.91635%0.351SS*.THydrogen-bonded Turntrans-60.5-28.9-174.4-65.2-179171.300113.4R717E715-R717 PolarHBondContact O-N 3.4Å
716I54.3Low75.7Confident124 Ų12461 Ų6164%0.63632%0.324SS*.THydrogen-bonded Turntrans-96.923.6-171.1-43.7159.6000111.9H714 T718H714-I716 PolarHBondContact ND1-N 3.11Å; H714-I716 PolarHBondContact O-N 3.48Å; I716-T718 PolarHBondContact O-N 3.47Å
717R54.6Low77.6Confident36 Ų3659 Ų5914%0.13631%0.309CS..  trans-78.492.4176.3-82.9177.4179.3-136.7-18.9110.2S694 H714 E715 N719 S721S694-R717 PolarHBondContact O-NH1 3.04Å; H714-R717 HydrophobicContact CB-CG 4.06Å; H714-R717 PolarHBondContact ND1-N 2.87Å; H714-R717 PolarHBondContact O-N 2.89Å; E715-R717 PolarHBondContact O-N 3.4Å; R717-N719 VanDerWaalsContact C-N 3.3Å; R717-S721 PolarHBondContact NH1-O 2.8Å
718T51.3Low78.9Confident116 Ų11652.3 Ų52.371%0.71228%0.277SS*.SBendtrans-67.2-35.9169.852.30000111.3I716I716-T718 PolarHBondContact O-N 3.47Å
719N58Low79.6Confident94 Ų9450 Ų5050%0.50326%0.263SS..SBendtrans-103.4131.3171.5-70.6-22.9000109R717 S721R717-N719 VanDerWaalsContact C-N 3.3Å; N719-S721 PolarHBondContact O-N 2.89Å; N719-S721 PolarHBondContact O-OG 2.99Å
720N68.7Low80.1Confident131 Ų13147.4 Ų47.470%0.70125%0.249SC*.  trans-69.435.2173.3-80.7-10.8000112.9
721S81.9Confident80.3Confident18 Ų1847.9 Ų47.913%0.12625%0.252CS..  trans-69.3126.2179.947.30000110.7R717 N719 D741R717-S721 PolarHBondContact NH1-O 2.8Å; N719-S721 PolarHBondContact O-N 2.89Å; N719-S721 PolarHBondContact O-OG 2.99Å; S721-D741 WeakPolarHBondContact CB-OD1 3.47Å; S721-D741 PolarHBondContact OG-OD1 3.4Å; S721-D741 PolarHBondContact OG-OD2 2.76Å
722P86.8Confident80.4Confident15 Ų1547 Ų4710%0.09725%0.246CC..  trans-70.4146-174.928.4-35000112.6I689 S694 T724 S739 H740I689-P722 HydrophobicContact CG1-CG 4.12Å; S694-P722 WeakPolarHBondContact O-CA 3.44Å; P722-T724 HydrophobicContact CB-CG2 3.85Å; P722-T724 HydrophobicContact CG-CG2 3.97Å; P722-S739 WeakPolarHBondContact O-CA 3.46Å; P722-H740 PolarHBondContact O-N 2.97Å; P722-H740 VanDerWaalsContact O-N 3.12Å
723A90.7Very high80.5Confident0 Ų048 Ų480%025%0.252CS..  trans-94.493.8165.200000110.2G687 S694 P696 G738G687-A723 PolarHBondContact N-O 2.8Å; S694-A723 PolarHBondContact O-N 2.57Å; S694-A723 VanDerWaalsContact O-N 3.08Å; P696-A723 HydrophobicContact CG-CB 3.68Å; P696-A723 WeakPolarHBondContact CG-O 3.39Å; A723-G738 CarbonylContact C-O 3.45Å; A723-G738 VanDerWaalsContact CA-O 3.26Å; A723-G738 WeakPolarHBondContact CA-O 3.44Å
724T92.2Very high81.1Confident0 Ų043.6 Ų43.60%023%0.228CC..  trans-93.8-24.2-169.663.30000113.4P671 V672 T673 G686 P722 G738 H740P671-T724 CarbonylContact O-C 3.51Å; P671-T724 WeakPolarHBondContact O-CB 3.1Å; P671-T724 PolarHBondContact O-OG1 3.1Å; V672-T724 VanDerWaalsContact CA-O 3.31Å; V672-T724 WeakPolarHBondContact CA-O 3.35Å; V672-T724 HydrophobicContact CG2-CG2 4.05Å; T673-T724 PolarHBondContact N-O 3.25Å; G686-T724 WeakPolarHBondContact CA-O 3.39Å; P722-T724 HydrophobicContact CB-CG2 3.85Å; P722-T724 HydrophobicContact CG-CG2 3.97Å; T724-G738 PolarHBondContact N-O 3.24Å; T724-H740 WeakPolarHBondContact CG2-NE2 3.41Å; T724-H740 PolarHBondContact OG1-NE2 2.81Å
725V95.5Very high82.4Confident0 Ų042.8 Ų42.80%022%0.224CC..EExtended strand (participates in β ladder)trans-104.9135.3-176.5-58.90000110.5I363 Y364 V366 P671 T673 T737 G738I363-V725 HydrophobicContact CB-CG2 4.38Å; I363-V725 HydrophobicContact CG2-CG2 3.95Å; Y364-V725 WeakPolarHBondContact O-CG1 3.31Å; V366-V725 HydrophobicContact CG1-CG2 4.44Å; V366-V725 HydrophobicContact CG2-CG2 4.34Å; P671-V725 HydrophobicContact CG-CG1 4.15Å; P671-V725 VanDerWaalsContact O-CG1 3.28Å; P671-V725 WeakPolarHBondContact O-CG1 3.27Å; T673-V725 HydrophobicContact CG2-CG1 4.28Å; T673-V725 WeakPolarHBondContact OG1-CA 3.33Å; V725-T737 CarbonylContact O-C 3.44Å; V725-T737 WeakPolarHBondContact O-CA 3.25Å; V725-G738 WeakPolarHBondContact CG2-O 3.5Å; V725-G738 PolarHBondContact N-O 3.24Å; V725-G738 PolarHBondContact O-N 3.22Å
726V97.2Very high84.1Confident0 Ų033.4 Ų33.40%018%0.181CC..EExtended strand (participates in β ladder)trans-142.5150.7-171.5-620000111.2T673 V675 L684 P696 S736 T737T673-V726 WeakPolarHBondContact O-CG2 3.3Å; T673-V726 PolarHBondContact OG1-N 2.69Å; T673-V726 PolarHBondContact OG1-O 3.02Å; V675-V726 WeakPolarHBondContact CG2-O 3.39Å; L684-V726 HydrophobicContact CD2-CB 3.65Å; L684-V726 HydrophobicContact CD2-CG1 4.31Å; L684-V726 HydrophobicContact CD2-CG2 4.06Å; L684-V726 HydrophobicContact CG-CB 3.9Å; L684-V726 HydrophobicContact CG-CG1 4.26Å; L684-V726 HydrophobicContact CG-CG2 3.92Å; P696-V726 HydrophobicContact CB-CG1 4.02Å; P696-V726 HydrophobicContact CG-CG1 4.23Å; V726-S736 WeakPolarHBondContact CA-O 3.47Å; V726-T737 HydrophobicContact CG1-CG2 4.07Å
727D97.8Very high86.1Confident24 Ų2427.5 Ų27.513%0.12815%0.15CC..EExtended strand (participates in β ladder)trans-148.7154.5169.3-164.328000112.5V366 A367 Y368 V735 S736V366-D727 HydrophobicContact CG2-CB 3.95Å; A367-D727 VanDerWaalsContact CA-OD2 3.29Å; A367-D727 WeakPolarHBondContact CA-OD2 3.37Å; Y368-D727 HydrophobicContact CD2-CB 4.19Å; Y368-D727 WeakPolarHBondContact CD2-OD2 2.93Å; Y368-D727 PolarHBondContact N-OD2 3.44Å; D727-V735 WeakPolarHBondContact O-CA 3.35Å; D727-S736 PolarHBondContact N-O 3.39Å; D727-S736 PolarHBondContact O-N 3.26Å
728W96.6Very high87.9Confident10 Ų1025.8 Ų25.84%0.03814%0.144CC..EExtended strand (participates in β ladder)trans-111.3130.3-176.6-156.4-57000110.6Y340 P347 V675 K682 L684 I698 V735Y340-W728 AromaticContact CZ-NE1 3.92Å; Y340-W728 PolarHBondContact OH-NE1 3.23Å; P347-W728 HydrophobicContact CG-CH2 4.04Å; P347-W728 HydrophobicContact CG-CZ2 3.76Å; V675-W728 HydrophobicContact CG1-CB 3.96Å; K682-W728 HydrophobicContact CB-CH2 3.93Å; K682-W728 HydrophobicContact CB-CZ3 4.21Å; K682-W728 HydrophobicContact CD-CH2 4.13Å; L684-W728 HydrophobicContact CB-CE3 3.62Å; L684-W728 HydrophobicContact CB-CZ3 3.77Å; L684-W728 HydrophobicContact CD2-CE3 4.31Å; I698-W728 HydrophobicContact CD1-CH2 4.43Å; I698-W728 HydrophobicContact CG2-CH2 4.31Å; I698-W728 HydrophobicContact CG2-CZ3 4.34Å; W728-V735 HydrophobicContact CB-CG1 4.42Å; W728-V735 HydrophobicContact CD2-CG1 3.47Å; W728-V735 VanDerWaalsContact CD2-CG1 3.47Å; W728-V735 HydrophobicContact CE3-CG1 3.68Å; W728-V735 HydrophobicContact CG-CG1 3.84Å; W728-V735 HydrophobicContact CH2-CG1 4.37Å; W728-V735 HydrophobicContact CZ2-CG1 4.23Å; W728-V735 HydrophobicContact CZ3-CG1 4.13Å
729H95.2Very high89.9Confident1 Ų120.3 Ų20.31%0.00511%0.11CC..  trans-65.3130.2-179.6-173.6-69.5000111.5Y368 G372 P678 S731 K732 E734Y368-H729 AromaticContact CD1-CD2 3.86Å; Y368-H729 HydrophobicContact CD2-CB 4.22Å; Y368-H729 HydrophobicContact CE1-CB 4.4Å; Y368-H729 AromaticContact CE1-CD2 3.64Å; Y368-H729 HydrophobicContact CE2-CB 3.99Å; G372-H729 PolarHBondContact O-NE2 3.27Å; P678-H729 WeakPolarHBondContact CG-O 3.4Å; H729-S731 PolarHBondContact CE1-OG 3.29Å; H729-S731 PolarHBondContact ND1-N 3.18Å; H729-S731 PolarHBondContact O-N 3.3Å; H729-K732 PolarHBondContact ND1-N 3.06Å; H729-K732 VanDerWaalsContact O-O 3.08Å; H729-E734 HydrophobicContact CB-CB 3.94Å; H729-E734 HydrophobicContact CB-CG 4.5Å; H729-E734 WeakPolarHBondContact CB-O 3.22Å; H729-E734 IonicContact CD2-OE1 3.51Å; H729-E734 PolarHBondContact N-O 3.1Å
730P93Very high91.4Very high13 Ų1318.1 Ų18.18%0.08410%0.097CC..THydrogen-bonded Turntrans-68.2-29.1-167.524.8-35.3000114.9P370 S605 Y607 P678P370-P730 WeakPolarHBondContact O-CG 3.44Å; S605-P730 PolarHBondContact OG-O 3.48Å; S605-P730 VanDerWaalsContact OG-O 3.11Å; Y607-P730 HydrophobicContact CD2-CB 4.07Å; Y607-P730 HydrophobicContact CE2-CB 4.2Å; Y607-P730 HydrophobicContact CE2-CG 4.33Å; P678-P730 WeakPolarHBondContact CG-O 3.38Å
731S89.4Confident92.3Very high20 Ų2012.4 Ų12.414%0.147%0.066CC..THydrogen-bonded Turntrans-113.7-0.7-179.4460000115.7Y607 H729Y607-S731 VanDerWaalsContact CD2-CB 3.4Å; H729-S731 PolarHBondContact CE1-OG 3.29Å; H729-S731 PolarHBondContact ND1-N 3.18Å; H729-S731 PolarHBondContact O-N 3.3Å
732K89.2Confident92.7Very high69 Ų6911.6 Ų11.630%0.36%0.061SC..SBendtrans-138.6146.5-172.2-63.9176.1-172.2158.10110.1Y340 H729 E734Y340-K732 VanDerWaalsContact CE2-C 3.43Å; Y340-K732 WeakPolarHBondContact CE2-O 3.45Å; H729-K732 PolarHBondContact ND1-N 3.06Å; H729-K732 VanDerWaalsContact O-O 3.08Å; K732-E734 HydrophobicContact CB-CB 4.27Å; K732-E734 PolarHBondContact O-N 2.93Å
733P90.8Very high92.8Very high23 Ų2311.1 Ų11.115%0.1496%0.057CC..SBendtrans-73.578.4170.432-34.3000108.9Y340 P341 P347 I749Y340-P733 WeakPolarHBondContact OH-CA 3.3Å; P341-P733 HydrophobicContact CG-CG 4.17Å; P347-P733 WeakPolarHBondContact CB-O 3.35Å; P733-I749 HydrophobicContact CB-CD1 3.38Å; P733-I749 HydrophobicContact CB-CG1 3.88Å; P733-I749 HydrophobicContact CG-CD1 3.12Å; P733-I749 HydrophobicContact CG-CG1 3.88Å
734E92.8Very high92.9Very high8 Ų811.2 Ų11.24%0.0376%0.058CC..EExtended strand (participates in β ladder)trans-148.8137.7-176.7179.2178.8111.900108Y368 R389 H729 K732 I746 Y747Y368-E734 PolarHBondContact OH-OE1 3.14Å; R389-E734 IonicContact CZ-OE1 2.76Å; R389-E734 IonicContact CZ-OE2 3.28Å; R389-E734 IonicContact NE-OE1 2.94Å; R389-E734 PolarHBondContact NE-OE1 3.48Å; R389-E734 IonicContact NH2-OE1 3.99Å; R389-E734 PolarHBondContact NH2-OE1 2.85Å; R389-E734 IonicContact NH2-OE2 3.67Å; R389-E734 PolarHBondContact NH2-OE2 3.2Å; H729-E734 HydrophobicContact CB-CB 3.94Å; H729-E734 HydrophobicContact CB-CG 4.5Å; H729-E734 WeakPolarHBondContact CB-O 3.22Å; H729-E734 IonicContact CD2-OE1 3.51Å; H729-E734 PolarHBondContact N-O 3.1Å; K732-E734 HydrophobicContact CB-CB 4.27Å; K732-E734 PolarHBondContact O-N 2.93Å; E734-I746 HydrophobicContact CG-CG2 3.6Å; E734-Y747 CarbonylContact C-O 3.57Å; E734-Y747 VanDerWaalsContact CA-O 3.22Å; E734-Y747 WeakPolarHBondContact CA-O 3.45Å; E734-Y747 WeakPolarHBondContact CG-O 3.41Å
735V96Very high92.9Very high0 Ų011.2 Ų11.20%06%0.058CC..EExtended strand (participates in β ladder)trans-130.3145.4-177.7-61.90000110P347 L684 L712 D727 W728 I746 Y747P347-V735 HydrophobicContact CB-CG1 4.27Å; P347-V735 HydrophobicContact CB-CG2 4.14Å; P347-V735 HydrophobicContact CG-CB 4.47Å; P347-V735 HydrophobicContact CG-CG1 3.61Å; P347-V735 HydrophobicContact CG-CG2 4.1Å; L684-V735 HydrophobicContact CD2-CB 3.63Å; L684-V735 HydrophobicContact CD2-CG1 3.67Å; L684-V735 HydrophobicContact CD2-CG2 4.34Å; L712-V735 HydrophobicContact CD1-CG2 3.66Å; D727-V735 WeakPolarHBondContact O-CA 3.35Å; W728-V735 HydrophobicContact CB-CG1 4.42Å; W728-V735 HydrophobicContact CD2-CG1 3.47Å; W728-V735 VanDerWaalsContact CD2-CG1 3.47Å; W728-V735 HydrophobicContact CE3-CG1 3.68Å; W728-V735 HydrophobicContact CG-CG1 3.84Å; W728-V735 HydrophobicContact CH2-CG1 4.37Å; W728-V735 HydrophobicContact CZ2-CG1 4.23Å; W728-V735 HydrophobicContact CZ3-CG1 4.13Å; V735-I746 CarbonylContact O-C 3.58Å; V735-I746 WeakPolarHBondContact O-CA 2.88Å; V735-Y747 HydrophobicContact CG2-CD2 4.29Å; V735-Y747 HydrophobicContact CG2-CG 4.43Å; V735-Y747 PolarHBondContact N-O 3.18Å; V735-Y747 PolarHBondContact O-N 3.08Å
736S95.4Very high92.7Very high0 Ų011.3 Ų11.30%06%0.058CC..EExtended strand (participates in β ladder)trans-113.9147.4174.158.60000110.5Y368 V726 D727 S745Y368-S736 WeakPolarHBondContact CE2-OG 3.34Å; V726-S736 WeakPolarHBondContact CA-O 3.47Å; D727-S736 PolarHBondContact N-O 3.39Å; D727-S736 PolarHBondContact O-N 3.26Å; S736-S745 CarbonylContact C-O 3.54Å; S736-S745 VanDerWaalsContact CA-O 3.32Å; S736-S745 WeakPolarHBondContact CA-O 3.38Å
737T95.2Very high92.5Very high0 Ų011.4 Ų11.40%06%0.059CC..EExtended strand (participates in β ladder)trans-137.8133.6-178.1730000109.4P696 L712 V725 V726 S745 Y747P696-T737 HydrophobicContact CB-CG2 4.12Å; P696-T737 HydrophobicContact CG-CG2 3.75Å; L712-T737 HydrophobicContact CD1-CG2 4.17Å; V725-T737 CarbonylContact O-C 3.44Å; V725-T737 WeakPolarHBondContact O-CA 3.25Å; V726-T737 HydrophobicContact CG1-CG2 4.07Å; T737-S745 PolarHBondContact N-O 2.96Å; T737-S745 PolarHBondContact O-N 2.94Å; T737-S745 WeakPolarHBondContact OG1-CB 3.24Å; T737-Y747 HydrophobicContact CG2-CD2 4.13Å; T737-Y747 HydrophobicContact CG2-CE2 3.89Å
738G93.6Very high92.2Very high0 Ų010.3 Ų10.30%05%0.053CC..EExtended strand (participates in β ladder)trans-111.8143.7174.100000111.5A723 T724 V725A723-G738 CarbonylContact C-O 3.45Å; A723-G738 VanDerWaalsContact CA-O 3.26Å; A723-G738 WeakPolarHBondContact CA-O 3.44Å; T724-G738 PolarHBondContact N-O 3.24Å; V725-G738 WeakPolarHBondContact CG2-O 3.5Å; V725-G738 PolarHBondContact N-O 3.24Å; V725-G738 PolarHBondContact O-N 3.22Å
739S91.9Very high91.7Very high1 Ų111.2 Ų11.21%0.0076%0.058CC..  trans-117.2163.5-175.758.90000113.9I363 P722 D741 G742 I743I363-S739 PolarHBondContact N-O 3.01Å; I363-S739 VanDerWaalsContact N-O 3.09Å; P722-S739 WeakPolarHBondContact O-CA 3.46Å; S739-D741 VanDerWaalsContact C-N 3.27Å; S739-D741 VanDerWaalsContact CB-OD1 3.29Å; S739-D741 WeakPolarHBondContact CB-OD1 3.47Å; S739-D741 PolarHBondContact O-N 3.02Å; S739-D741 PolarHBondContact OG-OD1 3.04Å; S739-G742 PolarHBondContact O-N 2.92Å; S739-I743 PolarHBondContact N-O 2.97Å; S739-I743 VanDerWaalsContact N-O 3.13Å; S739-I743 VanDerWaalsContact OG-CA 3.29Å; S739-I743 WeakPolarHBondContact OG-CA 3.22Å; S739-I743 VanDerWaalsContact OG-CB 3.27Å; S739-I743 WeakPolarHBondContact OG-CB 3.43Å; S739-I743 PolarHBondContact OG-N 2.77Å; S739-I743 PolarHBondContact OG-O 2.77Å
740H89.5Confident90.8Very high47 Ų4717.9 Ų17.922%0.2189%0.089CC..THydrogen-bonded Turntrans-68.2-24.4179.2-75.3-155.1000113.5P362 P722 T724P362-H740 VanDerWaalsContact CA-O 3.23Å; P362-H740 WeakPolarHBondContact CA-O 3.33Å; P362-H740 WeakPolarHBondContact CB-O 3.45Å; P722-H740 PolarHBondContact O-N 2.97Å; P722-H740 VanDerWaalsContact O-N 3.12Å; T724-H740 WeakPolarHBondContact CG2-NE2 3.41Å; T724-H740 PolarHBondContact OG1-NE2 2.81Å
741D87.7Confident89.4Confident11 Ų1125 Ų256%0.05911%0.114CC..THydrogen-bonded Turntrans-91.60.2175.965.1-46.6000113.2Y355 T360 S721 S739 I743Y355-D741 HydrophobicContact CE1-CB 4.46Å; Y355-D741 WeakPolarHBondContact CE1-O 3.42Å; Y355-D741 PolarHBondContact OH-OD2 3.46Å; Y355-D741 VanDerWaalsContact OH-OD2 3.09Å; T360-D741 VanDerWaalsContact CA-O 3.31Å; T360-D741 WeakPolarHBondContact CA-O 3.39Å; T360-D741 WeakPolarHBondContact CB-O 3.5Å; S721-D741 WeakPolarHBondContact CB-OD1 3.47Å; S721-D741 PolarHBondContact OG-OD1 3.4Å; S721-D741 PolarHBondContact OG-OD2 2.76Å; S739-D741 VanDerWaalsContact C-N 3.27Å; S739-D741 VanDerWaalsContact CB-OD1 3.29Å; S739-D741 WeakPolarHBondContact CB-OD1 3.47Å; S739-D741 PolarHBondContact O-N 3.02Å; S739-D741 PolarHBondContact OG-OD1 3.04Å; D741-I743 WeakPolarHBondContact OD2-CD1 3.39Å; D741-I743 WeakPolarHBondContact OD2-CG1 3.11Å
742G89.7Confident87.6Confident1 Ų129 Ų291%0.0114%0.138CC..SBendtrans93.614.6173.500000115.7V356 T361 S739V356-G742 WeakPolarHBondContact CG2-O 3.34Å; V356-G742 PolarHBondContact N-O 3.19Å; T361-G742 WeakPolarHBondContact O-CA 3.18Å; T361-G742 PolarHBondContact O-N 2.93Å; S739-G742 PolarHBondContact O-N 2.92Å
743I90.4Very high85.1Confident5 Ų533.8 Ų33.83%0.02616%0.162CC..EExtended strand (participates in β ladder)trans-81.5124171.7-56.3175000109.6S353 G354 Y355 I363 S739 D741S353-I743 WeakPolarHBondContact OG-CG2 3.33Å; G354-I743 WeakPolarHBondContact O-CA 3.42Å; Y355-I743 HydrophobicContact CD1-CG1 3.87Å; Y355-I743 HydrophobicContact CD2-CG1 4.45Å; Y355-I743 HydrophobicContact CE1-CD1 4.15Å; Y355-I743 HydrophobicContact CE1-CG1 3.53Å; Y355-I743 HydrophobicContact CE2-CD1 4.3Å; Y355-I743 HydrophobicContact CE2-CG1 4.17Å; Y355-I743 HydrophobicContact CG-CG1 4.3Å; I363-I743 WeakPolarHBondContact CD1-O 3.38Å; S739-I743 PolarHBondContact N-O 2.97Å; S739-I743 VanDerWaalsContact N-O 3.13Å; S739-I743 VanDerWaalsContact OG-CA 3.29Å; S739-I743 WeakPolarHBondContact OG-CA 3.22Å; S739-I743 VanDerWaalsContact OG-CB 3.27Å; S739-I743 WeakPolarHBondContact OG-CB 3.43Å; S739-I743 PolarHBondContact OG-N 2.77Å; S739-I743 PolarHBondContact OG-O 2.77Å; D741-I743 WeakPolarHBondContact OD2-CD1 3.39Å; D741-I743 WeakPolarHBondContact OD2-CG1 3.11Å
744L92.2Very high82.5Confident2 Ų237.6 Ų37.61%0.0119%0.185CC..EExtended strand (participates in β ladder)trans-98.3120.816617868.7000108.8S353 G354 V356 I363 V366 L375S353-L744 WeakPolarHBondContact CA-O 3.3Å; G354-L744 PolarHBondContact N-O 2.67Å; G354-L744 PolarHBondContact O-N 3.19Å; V356-L744 HydrophobicContact CG2-CB 3.43Å; V356-L744 VanDerWaalsContact CG2-CB 3.43Å; V356-L744 HydrophobicContact CG2-CD2 4.44Å; I363-L744 HydrophobicContact CD1-CB 4.12Å; V366-L744 HydrophobicContact CG1-CD1 3.74Å; L375-L744 HydrophobicContact CD2-CD1 4.27Å; L375-L744 HydrophobicContact CD2-CD2 4.15Å
745S91.9Very high79.6Confident1 Ų145.5 Ų45.51%0.00722%0.219CC..EExtended strand (participates in β ladder)trans-117.9146.8178.1-48.80000111I352 S353 S736 T737I352-S745 CarbonylContact O-C 3.52Å; I352-S745 WeakPolarHBondContact O-CA 3.36Å; S353-S745 PolarHBondContact OG-OG 3.25Å; S736-S745 CarbonylContact C-O 3.54Å; S736-S745 VanDerWaalsContact CA-O 3.32Å; S736-S745 WeakPolarHBondContact CA-O 3.38Å; T737-S745 PolarHBondContact N-O 2.96Å; T737-S745 PolarHBondContact O-N 2.94Å; T737-S745 WeakPolarHBondContact OG1-CB 3.24Å
746I92.5Very high76.9Confident1 Ų155.2 Ų55.21%0.00526%0.257CS..EExtended strand (participates in β ladder)trans-130125.8178.7-59.2177.1000108.3Q351 I352 L375 L401 E734 V735Q351-I746 WeakPolarHBondContact CB-O 3.4Å; Q351-I746 PolarHBondContact N-O 2.99Å; I352-I746 HydrophobicContact CB-CB 4.39Å; I352-I746 PolarHBondContact N-O 3.28Å; I352-I746 PolarHBondContact O-N 2.8Å; L375-I746 HydrophobicContact CD2-CD1 4.25Å; L401-I746 HydrophobicContact CD2-CD1 4.22Å; E734-I746 HydrophobicContact CG-CG2 3.6Å; V735-I746 CarbonylContact O-C 3.58Å; V735-I746 WeakPolarHBondContact O-CA 2.88Å
747Y92.6Very high74Confident3 Ų361.5 Ų61.51%0.01230%0.296CS..EExtended strand (participates in β ladder)trans-114144.6178.4-56-102.3000109.7P347 V349 L350 L712 N713 E734 V735 T737P347-Y747 VanDerWaalsContact O-CB 3.3Å; P347-Y747 WeakPolarHBondContact O-CB 3.37Å; V349-Y747 CarbonylContact O-C 3.51Å; V349-Y747 VanDerWaalsContact O-CA 3.22Å; V349-Y747 WeakPolarHBondContact O-CA 3.42Å; L350-Y747 HydrophobicContact CB-CD1 3.96Å; L350-Y747 HydrophobicContact CB-CE1 3.81Å; L350-Y747 HydrophobicContact CD1-CD1 4.05Å; L350-Y747 HydrophobicContact CD1-CD2 4.5Å; L350-Y747 HydrophobicContact CD1-CE1 3.62Å; L350-Y747 HydrophobicContact CD1-CE2 4.11Å; L350-Y747 HydrophobicContact CD1-CG 4.46Å; L350-Y747 HydrophobicContact CG-CE1 4.28Å; L712-Y747 HydrophobicContact CB-CD1 4.31Å; L712-Y747 HydrophobicContact CB-CD2 4.39Å; L712-Y747 HydrophobicContact CB-CE1 3.95Å; L712-Y747 HydrophobicContact CB-CE2 4.03Å; L712-Y747 HydrophobicContact CD1-CD2 3.94Å; L712-Y747 HydrophobicContact CD1-CE2 4.26Å; L712-Y747 HydrophobicContact CD1-CG 4.2Å; L712-Y747 HydrophobicContact CD2-CD1 4.11Å; L712-Y747 HydrophobicContact CD2-CG 4.21Å; L712-Y747 PolarHBondContact O-OH 3.13Å; N713-Y747 PolarHBondContact O-OH 3.09Å; E734-Y747 CarbonylContact C-O 3.57Å; E734-Y747 VanDerWaalsContact CA-O 3.22Å; E734-Y747 WeakPolarHBondContact CA-O 3.45Å; E734-Y747 WeakPolarHBondContact CG-O 3.41Å; V735-Y747 HydrophobicContact CG2-CD2 4.29Å; V735-Y747 HydrophobicContact CG2-CG 4.43Å; V735-Y747 PolarHBondContact N-O 3.18Å; V735-Y747 PolarHBondContact O-N 3.08Å; T737-Y747 HydrophobicContact CG2-CD2 4.13Å; T737-Y747 HydrophobicContact CG2-CE2 3.89Å
748G90Very high71.1Confident1 Ų171.4 Ų71.41%0.0136%0.356CS..EExtended strand (participates in β ladder)trans-143.8-165.7173.400000110.7P347 N348 V349P347-G748 CarbonylContact C-O 3.54Å; P347-G748 WeakPolarHBondContact CA-O 3.49Å; N348-G748 PolarHBondContact N-O 2.95Å; V349-G748 WeakPolarHBondContact CB-O 3.36Å; V349-G748 PolarHBondContact N-O 3.46Å; V349-G748 PolarHBondContact O-N 3.43Å
749I87.6Confident69.9Low29 Ų2975 Ų7515%0.14937%0.374CS..  trans-87.7154.8178-52.7169.8000110.8E345 P733 R751E345-I749 HydrophobicContact CB-CD1 3.56Å; E345-I749 HydrophobicContact CB-CG1 4.09Å; E345-I749 HydrophobicContact CB-CG2 3.79Å; E345-I749 HydrophobicContact CG-CG2 4.17Å; E345-I749 WeakPolarHBondContact OE2-CG2 3.49Å; P733-I749 HydrophobicContact CB-CD1 3.38Å; P733-I749 HydrophobicContact CB-CG1 3.88Å; P733-I749 HydrophobicContact CG-CD1 3.12Å; P733-I749 HydrophobicContact CG-CG1 3.88Å; I749-R751 PolarHBondContact O-N 3.16Å
750H75.8Confident68.8Low141 Ų14178.8 Ų78.865%0.65339%0.393SS*.  trans-52.5117163.3-121.7-79.7000110.5V349 T752V349-H750 HydrophobicContact CG2-CB 4.33Å; H750-T752 PolarHBondContact O-N 2.97Å; H750-T752 VanDerWaalsContact O-N 3.13Å
751R63.4Low67.6Low161 Ų16180.6 Ų80.661%0.60840%0.403SS*.  trans-71111.2166.3-72.4-175.9176.5-170.6-4.3106.9I749 Q753I749-R751 PolarHBondContact O-N 3.16Å; R751-Q753 PolarHBondContact O-N 3.27Å; R751-Q753 VanDerWaalsContact O-N 3.13Å
752T51Low66.5Low105 Ų10584.7 Ų84.764%0.64442%0.423SS*.  trans-56.1120.7157.347.80000105.7H750 T754H750-T752 PolarHBondContact O-N 2.97Å; H750-T752 VanDerWaalsContact O-N 3.13Å; T752-T754 PolarHBondContact O-N 2.96Å
753Q38Very low65Low169 Ų16989.9 Ų89.979%0.7945%0.449SS*.  trans-63.988.5166.4-76-177-1.100105.6R751 K755R751-Q753 PolarHBondContact O-N 3.27Å; R751-Q753 VanDerWaalsContact O-N 3.13Å; Q753-K755 PolarHBondContact O-N 3.36Å
754T36.2Very low63.3Low103 Ų10395.6 Ų95.663%0.63248%0.477SS*.  trans-64.686.4156.837.50000105.3T752 Y756T752-T754 PolarHBondContact O-N 2.96Å; T754-Y756 PolarHBondContact O-N 3.13Å
755K31.4Very low61.3Low174 Ų174102.3 Ų102.376%0.75751%0.511SS*.  trans-56.398.4160.1-79.8-177.7176.2179.50104.8Q753 T757Q753-K755 PolarHBondContact O-N 3.36Å; K755-T757 PolarHBondContact O-N 2.82Å
756Y38.2Very low58.9Low205 Ų205110.1 Ų110.180%0.80455%0.549SS*.  trans-59100.8153.6-72.9-84.6000104.7T754 T758T754-Y756 PolarHBondContact O-N 3.13Å; Y756-T758 VanDerWaalsContact C-N 3.32Å; Y756-T758 PolarHBondContact O-N 3.12Å
757T35.2Very low56.1Low132 Ų132119.2 Ų119.281%0.8160%0.595SS**  trans-58.6107.2155.442.30000105K755K755-T757 PolarHBondContact O-N 2.82Å
758T33.6Very low52.8Low207 Ų207129.7 Ų129.7100%1.2765%0.648SS**  trans-48.60175.446.10000112.5Y756Y756-T758 VanDerWaalsContact C-N 3.32Å; Y756-T758 PolarHBondContact O-N 3.12Å

Retrieved 758 of 758 residues in 203.6 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).