A0A3Q0KSK0_SCHMA Loading...

Putative golgi reassembly stacking protein 2 (Grasp2)

AlphaFold DB , UniProt , Accession A0A3Q0KSK0, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 427 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M35.4Very low58.1Low256 Ų25692.9 Ų92.9100%1.26167%0.668SS**  01410-69.4176.3177.500107.4
2G41.3Very low60.1Low75 Ų7588 Ų8877%0.77364%0.642SS**  trans154.562.7-171.100000110.4S4G2-S4 PolarHBondContact O-N 3.48Å
3G40.2Very low61.8Low79 Ų7985.6 Ų85.681%0.81464%0.638SS**  trans-79.3112172.500000108.7A5G3-A5 PolarHBondContact O-N 3.19Å; G3-A5 VanDerWaalsContact O-N 3.11Å
4S51.8Low63.5Low102 Ų10284.1 Ų84.171%0.71362%0.62SS**  trans-60.3112.9172.4-60.40000109.2G2 S6G2-S4 PolarHBondContact O-N 3.48Å; S4-S6 PolarHBondContact O-N 2.85Å
5A50.5Low65.2Low101 Ų10179.6 Ų79.684%0.83559%0.587SS**  trans-77.274.7176.600000109.9G3G3-A5 PolarHBondContact O-N 3.19Å; G3-A5 VanDerWaalsContact O-N 3.11Å
6S59.9Low66.8Low64 Ų6474.6 Ų74.645%0.44855%0.55SS.*PPolyproline II helixtrans-59.4141.8168.551.80000109.8S4S4-S6 PolarHBondContact O-N 2.85Å
7S66.3Low68.3Low45 Ų4570.8 Ų70.832%0.31552%0.52SS..PPolyproline II helixtrans-61.1133.9178.7-60.20000110I9 Q77 S78S7-I9 VanDerWaalsContact O-CG1 3.23Å; S7-I9 WeakPolarHBondContact O-CG1 3.48Å; S7-I9 PolarHBondContact O-N 3.32Å; S7-Q77 PolarHBondContact N-O 2.79Å; S7-Q77 PolarHBondContact OG-O 3.2Å; S7-S78 WeakPolarHBondContact OG-CA 3.37Å
8P68Low69.6Low128 Ų12867.2 Ų67.283%0.83149%0.493SS*.PPolyproline II helixtrans-62.2122.7-178.425.5-34.1000110.3
9I76.7Confident70.8Confident25 Ų2563.7 Ų63.713%0.12847%0.467CS..PPolyproline II helixtrans-87.8126-167.3-57.9-173.5000109.9S7 G11 G12 V41 Y72 F105S7-I9 VanDerWaalsContact O-CG1 3.23Å; S7-I9 WeakPolarHBondContact O-CG1 3.48Å; S7-I9 PolarHBondContact O-N 3.32Å; I9-G11 PolarHBondContact O-N 3.24Å; I9-G12 WeakPolarHBondContact O-CA 3.29Å; I9-G12 PolarHBondContact O-N 3.29Å; I9-V41 HydrophobicContact CG2-CG1 3.53Å; I9-V41 HydrophobicContact CG2-CG2 4.42Å; I9-Y72 HydrophobicContact CD1-CD2 3.97Å; I9-Y72 HydrophobicContact CD1-CE2 4.34Å; I9-Y72 HydrophobicContact CD1-CG 4.32Å; I9-F105 HydrophobicContact CD1-CD2 4.32Å; I9-F105 HydrophobicContact CD1-CE1 4.36Å; I9-F105 HydrophobicContact CD1-CE2 3.18Å; I9-F105 HydrophobicContact CD1-CZ 3.21Å
10P74.2Confident71.7Confident74 Ų7460.9 Ų60.948%0.48145%0.445SS..THydrogen-bonded Turntrans-53.5131.4175.3-27.233.5000112.6G12 R47 L70P10-G12 PolarHBondContact O-N 3.33Å; P10-R47 WeakPolarHBondContact O-CD 3.32Å; P10-L70 HydrophobicContact CB-CD2 3.74Å; P10-L70 HydrophobicContact CG-CD1 4.48Å; P10-L70 HydrophobicContact CG-CD2 3.8Å
11G74.7Confident72.5Confident73 Ų7361.2 Ų61.275%0.75344%0.436SS*.THydrogen-bonded Turntrans81.1-12.8-171.800000114.9I9I9-G11 PolarHBondContact O-N 3.24Å
12G82.1Confident75.3Confident34 Ų3450 Ų5035%0.35138%0.383SS..  trans74.7-165.7-176.100000113.1I9 P10 R47I9-G12 WeakPolarHBondContact O-CA 3.29Å; I9-G12 PolarHBondContact O-N 3.29Å; P10-G12 PolarHBondContact O-N 3.33Å; G12-R47 VanDerWaalsContact O-CZ 3.26Å; G12-R47 PolarHBondContact O-NE 3.09Å; G12-R47 PolarHBondContact O-NH2 3.45Å
13G83Confident77.8Confident57 Ų5748.8 Ų48.859%0.58836%0.357SS*.  trans69.5151.3-177.600000114.2R47G13-R47 PolarHBondContact O-NH2 3.25Å
14T84.9Confident80.2Confident64 Ų6451 Ų5139%0.39335%0.35SS..SBendtrans-103.318.8-179.652.40000114.1S104 F105 D106T14-S104 CarbonylContact O-C 3.56Å; T14-S104 WeakPolarHBondContact O-CA 3.42Å; T14-F105 VanDerWaalsContact C-CE1 3.5Å; T14-F105 VanDerWaalsContact CA-CE2 3.45Å; T14-F105 VanDerWaalsContact CA-CZ 3.46Å; T14-F105 HydrophobicContact CG2-CE2 4.34Å; T14-F105 WeakPolarHBondContact O-CD1 3.23Å; T14-F105 WeakPolarHBondContact O-CD2 3.34Å; T14-F105 WeakPolarHBondContact O-CE1 3.32Å; T14-F105 WeakPolarHBondContact O-CE2 3.32Å; T14-F105 WeakPolarHBondContact O-CG 3.41Å; T14-F105 WeakPolarHBondContact O-CZ 3.47Å; T14-F105 PolarHBondContact O-N 3.23Å; T14-D106 HydrophobicContact CG2-CB 4.27Å
15S88.4Confident82.2Confident17 Ų1748 Ų4812%0.11934%0.335CS..EExtended strand (participates in β ladder)trans-114.1156.2-177.6-56.90000114.4R47 Y102 C103 S104 F105S15-R47 VanDerWaalsContact O-CZ 3.29Å; S15-R47 PolarHBondContact O-NH1 3.06Å; S15-R47 PolarHBondContact O-NH2 2.77Å; S15-Y102 WeakPolarHBondContact CB-OH 3.33Å; S15-Y102 PolarHBondContact OG-OH 3.12Å; S15-C103 WeakPolarHBondContact CA-O 3.23Å; S15-S104 PolarHBondContact OG-OG 2.78Å; S15-F105 VanDerWaalsContact C-CE1 3.5Å; S15-F105 WeakPolarHBondContact O-CE1 3.4Å
16G91.6Very high84.4Confident0 Ų043.2 Ų43.20%030%0.295CS..EExtended strand (participates in β ladder)trans-177.7-173.3173.600000111.2I40 C103G16-I40 CarbonylContact C-O 3.6Å; G16-I40 VanDerWaalsContact CA-O 3.32Å; G16-I40 WeakPolarHBondContact CA-O 3.45Å; G16-C103 PolarHBondContact N-O 2.79Å; G16-C103 PolarHBondContact O-N 2.82Å
17Y92.3Very high86.2Confident10 Ų1040.2 Ų40.24%0.03927%0.274CS..EExtended strand (participates in β ladder)trans-91.3104.4176.4-80.6-88.5000111.4V19 F39 I40 L48 D51 N52 I55 I100 R101 Y102Y17-V19 PolarHBondContact O-N 2.9Å; Y17-F39 CarbonylContact O-C 3.54Å; Y17-F39 WeakPolarHBondContact O-CA 3.46Å; Y17-I40 PolarHBondContact N-O 3.43Å; Y17-I40 PolarHBondContact O-N 2.82Å; Y17-L48 HydrophobicContact CD2-CB 4.14Å; Y17-L48 HydrophobicContact CD2-CD1 3.58Å; Y17-L48 HydrophobicContact CD2-CG 4.46Å; Y17-L48 HydrophobicContact CE2-CB 4.34Å; Y17-L48 HydrophobicContact CE2-CD1 4.13Å; Y17-D51 VanDerWaalsContact CE1-OD1 3.32Å; Y17-D51 WeakPolarHBondContact CE1-OD1 3.21Å; Y17-D51 WeakPolarHBondContact OH-CA 3.33Å; Y17-D51 PolarHBondContact OH-OD1 2.8Å; Y17-N52 PolarHBondContact OH-N 3.4Å; Y17-N52 PolarHBondContact OH-O 3.4Å; Y17-I55 HydrophobicContact CD2-CD1 4.02Å; Y17-I55 HydrophobicContact CE1-CG2 4.27Å; Y17-I55 HydrophobicContact CE2-CB 4.32Å; Y17-I55 HydrophobicContact CE2-CD1 4.48Å; Y17-I55 HydrophobicContact CE2-CG2 3.98Å; Y17-I55 HydrophobicContact CG-CD1 4.08Å; Y17-I100 HydrophobicContact CD1-CB 4.19Å; Y17-I100 HydrophobicContact CD1-CD1 3.81Å; Y17-I100 HydrophobicContact CD1-CG1 4.25Å; Y17-I100 HydrophobicContact CE1-CD1 4.43Å; Y17-I100 HydrophobicContact CG-CD1 4.2Å; Y17-R101 CarbonylContact C-O 3.56Å; Y17-R101 WeakPolarHBondContact CA-O 3.41Å; Y17-Y102 HydrophobicContact CD2-CD2 4.42Å; Y17-Y102 HydrophobicContact CE2-CD2 4.22Å
18H90.7Very high87.6Confident6 Ų638.1 Ų38.13%0.02826%0.259CS..EExtended strand (participates in β ladder)trans-62.6125.4173.8-172.2-168000110.6L20 F36 F39 I100 R101 C103H18-L20 PolarHBondContact O-N 3.27Å; H18-F36 PolarHBondContact CD2-O 3.28Å; H18-F36 AromaticContact CE1-CD2 3.69Å; H18-F36 AromaticContact CE1-CE2 3.83Å; H18-F36 AromaticContact NE2-CD2 3.51Å; H18-F36 AromaticContact NE2-CE2 3.92Å; H18-F36 PolarHBondContact NE2-O 3.06Å; H18-F39 HydrophobicContact CB-CD1 3.6Å; H18-F39 HydrophobicContact CB-CE1 3.47Å; H18-F39 VanDerWaalsContact CB-CE1 3.47Å; H18-F39 HydrophobicContact CB-CZ 4.41Å; H18-F39 AromaticContact CD2-CD1 3.86Å; H18-F39 AromaticContact CD2-CE1 3.22Å; H18-F39 WeakPolarHBondContact CD2-CE1 3.47Å; H18-F39 AromaticContact CD2-CE2 3.99Å; H18-F39 AromaticContact CD2-CZ 3.26Å; H18-F39 WeakPolarHBondContact CD2-CZ 3.21Å; H18-F39 AromaticContact CG-CD1 3.88Å; H18-F39 AromaticContact CG-CE1 3.27Å; H18-F39 AromaticContact CG-CZ 3.78Å; H18-F39 AromaticContact ND1-CE1 3.88Å; H18-F39 AromaticContact NE2-CE1 3.79Å; H18-F39 AromaticContact NE2-CZ 3.45Å; H18-F39 WeakPolarHBondContact NE2-CZ 3Å; H18-I100 CarbonylContact O-C 3.41Å; H18-I100 WeakPolarHBondContact O-CA 3.41Å; H18-R101 WeakPolarHBondContact CB-O 3.43Å; H18-R101 PolarHBondContact N-O 2.88Å; H18-R101 PolarHBondContact O-N 2.9Å; H18-C103 HydrophobicContact CB-CB 4.24Å
19V92.7Very high88.9Confident0 Ų036.7 Ų36.70%024%0.241CC..EExtended strand (participates in β ladder)trans-82.7107.1177.8-176.60000109Y17 V22 F36 D38 I40 V98 I100Y17-V19 PolarHBondContact O-N 2.9Å; V19-V22 HydrophobicContact CG1-CG2 3.54Å; V19-F36 WeakPolarHBondContact O-CA 3.34Å; V19-F36 PolarHBondContact O-N 2.96Å; V19-D38 HydrophobicContact CB-CB 4.35Å; V19-D38 HydrophobicContact CG2-CB 4.02Å; V19-D38 PolarHBondContact N-O 3.14Å; V19-I40 HydrophobicContact CG2-CD1 4.34Å; V19-I40 HydrophobicContact CG2-CG1 4.12Å; V19-V98 HydrophobicContact CG1-CB 4.4Å; V19-I100 HydrophobicContact CG2-CG2 4.2Å
20L88.7Confident89.8Confident7 Ų742 Ų424%0.03727%0.266CS..EExtended strand (participates in β ladder)trans-85.8-32.7-179.7-56.8-175.9000112.7H18 S99 R101 Y164H18-L20 PolarHBondContact O-N 3.27Å; L20-S99 PolarHBondContact N-O 2.81Å; L20-R101 HydrophobicContact CD1-CB 4.1Å; L20-R101 HydrophobicContact CG-CB 4.47Å; L20-Y164 HydrophobicContact CB-CD1 4.11Å; L20-Y164 HydrophobicContact CB-CD2 4.03Å; L20-Y164 HydrophobicContact CB-CE1 4.34Å; L20-Y164 HydrophobicContact CB-CE2 4.27Å; L20-Y164 HydrophobicContact CB-CG 3.94Å; L20-Y164 HydrophobicContact CD1-CD2 3.81Å; L20-Y164 HydrophobicContact CD1-CE2 3.85Å
21R89.5Confident90.9Very high68 Ų6839.2 Ų39.226%0.25725%0.249SC..EExtended strand (participates in β ladder)trans-147.8148.4175.4177.5174.6-177.4167.33110.6V98 S99 Y164 E175R21-V98 CarbonylContact O-C 3.57Å; R21-V98 WeakPolarHBondContact O-CA 3.49Å; R21-V98 VanDerWaalsContact O-CB 3.32Å; R21-V98 WeakPolarHBondContact O-CB 3.34Å; R21-S99 PolarHBondContact N-O 3.48Å; R21-S99 PolarHBondContact O-N 3.43Å; R21-Y164 HydrophobicContact CB-CD1 4Å; R21-Y164 HydrophobicContact CB-CE1 3.77Å; R21-E175 WeakPolarHBondContact CD-OE1 3.19Å; R21-E175 IonicContact CZ-OE1 3.19Å; R21-E175 IonicContact NE-OE1 2.91Å; R21-E175 IonicContact NH1-OE1 2.66Å; R21-E175 PolarHBondContact NH1-OE1 3.23Å; R21-E175 IonicContact NH1-OE2 3.06Å; R21-E175 PolarHBondContact NH1-OE2 3.04Å
22V93.9Very high91.9Very high22 Ų2237.7 Ų37.713%0.13323%0.233CC..EExtended strand (participates in β ladder)trans-119.7136.3162.2-175.30000107.9V19 H29 L33 A35 V98V19-V22 HydrophobicContact CG1-CG2 3.54Å; V22-H29 HydrophobicContact CG1-CB 3.76Å; V22-H29 VanDerWaalsContact CG1-N 3.25Å; V22-L33 HydrophobicContact CG2-CB 4.06Å; V22-A35 HydrophobicContact CG2-CB 4.41Å; V22-V98 HydrophobicContact CB-CG1 4.29Å; V22-V98 HydrophobicContact CG1-CG1 4.13Å; V22-V98 HydrophobicContact CG2-CG1 3.89Å
23Q93Very high92.5Very high49 Ų4936.6 Ų36.623%0.22922%0.219CC..  trans-87.1140.6174.6-71.4167.274.900110.4S26 H29 W90 G97Q23-S26 WeakPolarHBondContact O-CB 3.23Å; Q23-S26 PolarHBondContact O-N 2.79Å; Q23-S26 PolarHBondContact O-OG 3.22Å; Q23-H29 WeakPolarHBondContact O-CB 3.42Å; Q23-W90 HydrophobicContact CB-CH2 3.75Å; Q23-W90 HydrophobicContact CB-CZ3 4.08Å; Q23-W90 HydrophobicContact CG-CH2 4.37Å; Q23-G97 VanDerWaalsContact CB-O 3.29Å; Q23-G97 WeakPolarHBondContact CB-O 3.3Å; Q23-G97 WeakPolarHBondContact CG-O 3.13Å; Q23-G97 PolarHBondContact N-O 2.91Å; Q23-G97 PolarHBondContact NE2-O 2.76Å; Q23-G97 VanDerWaalsContact NE2-O 3.14Å
24D92.4Very high92.9Very high126 Ų12637.5 Ų37.567%0.67421%0.208SC*.THydrogen-bonded Turntrans-60.4142.2179.2-56.6-76.4000112.2S26D24-S26 PolarHBondContact O-N 3.38Å
25G93.8Very high93.2Very high38 Ų3835.3 Ų35.339%0.39220%0.197SC..THydrogen-bonded Turntrans69.5-7.8-176.600000115.7Q30G25-Q30 PolarHBondContact O-NE2 3.32Å
26S96.3Very high93.1Very high0 Ų034.8 Ų34.80%019%0.192CC..SBendtrans-66.6163.5179.771.80000114.1Q23 D24 G28 H29 Q30 M96Q23-S26 WeakPolarHBondContact O-CB 3.23Å; Q23-S26 PolarHBondContact O-N 2.79Å; Q23-S26 PolarHBondContact O-OG 3.22Å; D24-S26 PolarHBondContact O-N 3.38Å; S26-G28 PolarHBondContact O-N 3.24Å; S26-G28 PolarHBondContact OG-N 2.81Å; S26-H29 WeakPolarHBondContact O-CB 3.44Å; S26-H29 PolarHBondContact O-N 2.95Å; S26-H29 VanDerWaalsContact O-N 3.09Å; S26-H29 PolarHBondContact OG-N 2.71Å; S26-H29 VanDerWaalsContact OG-N 3.17Å; S26-Q30 WeakPolarHBondContact O-CG 3.43Å; S26-Q30 PolarHBondContact O-N 2.74Å; S26-M96 WeakPolarHBondContact CB-O 3.1Å; S26-M96 PolarHBondContact OG-O 3.24Å
27P97Very high92.9Very high2 Ų235 Ų351%0.01319%0.193CC..Hα-helixtrans-59.7-29.7172.8-26.537.8000113.7A31 L84 I85 N87 W90P27-A31 VanDerWaalsContact O-CB 3.25Å; P27-A31 WeakPolarHBondContact O-CB 3.36Å; P27-A31 PolarHBondContact O-N 3.24Å; P27-L84 HydrophobicContact CB-CD1 4.31Å; P27-L84 HydrophobicContact CB-CD2 4.16Å; P27-L84 HydrophobicContact CB-CG 4.04Å; P27-L84 WeakPolarHBondContact O-CD1 3.43Å; P27-I85 WeakPolarHBondContact CB-O 3.43Å; P27-N87 VanDerWaalsContact CG-ND2 3.33Å; P27-N87 WeakPolarHBondContact CG-ND2 3.31Å; P27-W90 HydrophobicContact CG-CG 4.4Å
28G96.6Very high93Very high0 Ų034.5 Ų34.50%019%0.191CC..Hα-helixtrans-66.9-41.8172.600000112.8S26 A31 G32 L33 M96S26-G28 PolarHBondContact O-N 3.24Å; S26-G28 PolarHBondContact OG-N 2.81Å; G28-A31 PolarHBondContact O-N 2.79Å; G28-G32 PolarHBondContact O-N 3.33Å; G28-L33 WeakPolarHBondContact O-CB 3.38Å; G28-L33 PolarHBondContact O-N 3.48Å; G28-M96 WeakPolarHBondContact CA-O 3.47Å; G28-M96 PolarHBondContact N-O 2.99Å
29H95.3Very high93.1Very high98 Ų9834.3 Ų34.345%0.45419%0.19SC..Hα-helixtrans-65.4-45.9174.7-179.198.4000111V22 Q23 S26 A31 G32V22-H29 HydrophobicContact CG1-CB 3.76Å; V22-H29 VanDerWaalsContact CG1-N 3.25Å; Q23-H29 WeakPolarHBondContact O-CB 3.42Å; S26-H29 WeakPolarHBondContact O-CB 3.44Å; S26-H29 PolarHBondContact O-N 2.95Å; S26-H29 VanDerWaalsContact O-N 3.09Å; S26-H29 PolarHBondContact OG-N 2.71Å; S26-H29 VanDerWaalsContact OG-N 3.17Å; H29-A31 VanDerWaalsContact C-N 3.28Å; H29-A31 PolarHBondContact O-N 2.96Å; H29-G32 PolarHBondContact O-N 3.35Å
30Q95.7Very high93.2Very high137 Ų13734.3 Ų34.364%0.6419%0.19SC*.Hα-helixtrans-63.7-30.9177.5-66.6174.715.400113.1G25 S26 G32G25-Q30 PolarHBondContact O-NE2 3.32Å; S26-Q30 WeakPolarHBondContact O-CG 3.43Å; S26-Q30 PolarHBondContact O-N 2.74Å; Q30-G32 VanDerWaalsContact C-N 3.26Å; Q30-G32 PolarHBondContact O-N 3.18Å
31A96.2Very high93.5Very high15 Ų1534 Ų3412%0.12419%0.188CC..THydrogen-bonded Turntrans-79-4.1174.200000114P27 G28 H29 V82 L84P27-A31 VanDerWaalsContact O-CB 3.25Å; P27-A31 WeakPolarHBondContact O-CB 3.36Å; P27-A31 PolarHBondContact O-N 3.24Å; G28-A31 PolarHBondContact O-N 2.79Å; H29-A31 VanDerWaalsContact C-N 3.28Å; H29-A31 PolarHBondContact O-N 2.96Å; A31-V82 HydrophobicContact CB-CG2 4.49Å; A31-L84 HydrophobicContact CB-CB 3.8Å; A31-L84 HydrophobicContact CB-CD1 3.96Å; A31-L84 HydrophobicContact CB-CG 4.12Å
32G94.9Very high93.7Very high41 Ų4131.1 Ų31.142%0.42318%0.179SC..THydrogen-bonded Turntrans69.640.5-178.300000113.7G28 H29 Q30 R80G28-G32 PolarHBondContact O-N 3.33Å; H29-G32 PolarHBondContact O-N 3.35Å; Q30-G32 VanDerWaalsContact C-N 3.26Å; Q30-G32 PolarHBondContact O-N 3.18Å; G32-R80 PolarHBondContact O-NH2 3.15Å
33L95.7Very high93.7Very high11 Ų1130.1 Ų30.16%0.05817%0.173CC..PPolyproline II helixtrans-77.9129.2167-63.6178.3000110.2V22 G28 D38 V71 V82 L84 V98V22-L33 HydrophobicContact CG2-CB 4.06Å; G28-L33 WeakPolarHBondContact O-CB 3.38Å; G28-L33 PolarHBondContact O-N 3.48Å; L33-D38 WeakPolarHBondContact CA-OD2 3.25Å; L33-V71 HydrophobicContact CD2-CG1 4.36Å; L33-V71 HydrophobicContact CD2-CG2 3.78Å; L33-V82 HydrophobicContact CD2-CG2 4.07Å; L33-L84 HydrophobicContact CD1-CD1 4.29Å; L33-V98 HydrophobicContact CD1-CG1 4.09Å
34E92.2Very high93.7Very high77 Ų7729 Ų2936%0.3618%0.175SC..PPolyproline II helixtrans-95.4122.5173.6-74.7-173.9-136.100110.5F37 D38 K75E34-F37 HydrophobicContact CB-CB 4.2Å; E34-F37 HydrophobicContact CB-CD2 4.39Å; E34-D38 PolarHBondContact N-OD2 3.32Å; E34-D38 WeakPolarHBondContact O-CB 3.42Å; E34-D38 PolarHBondContact O-N 3.04Å; E34-D38 VanDerWaalsContact O-N 3.16Å; E34-K75 WeakPolarHBondContact OE2-CE 3.48Å; E34-K75 IonicContact OE2-NZ 3.51Å; E34-K75 PolarHBondContact OE2-NZ 2.93Å
35A90.4Very high93.5Very high18 Ų1830.1 Ų30.115%0.14918%0.181CC..THydrogen-bonded Turntrans-61.4148.8170.500000111.2V22 F37 C173V22-A35 HydrophobicContact CG2-CB 4.41Å; A35-F37 WeakPolarHBondContact O-CD2 3.39Å; A35-F37 PolarHBondContact O-N 3.23Å; A35-C173 HydrophobicContact CB-CB 3.67Å
36F85.5Confident93.4Very high5 Ų533.5 Ų33.52%0.02218%0.184CC..THydrogen-bonded Turntrans59.9-42.4-166.7-175.1-111.7000116.8H18 V19 V112 I137 I202H18-F36 PolarHBondContact CD2-O 3.28Å; H18-F36 AromaticContact CE1-CD2 3.69Å; H18-F36 AromaticContact CE1-CE2 3.83Å; H18-F36 AromaticContact NE2-CD2 3.51Å; H18-F36 AromaticContact NE2-CE2 3.92Å; H18-F36 PolarHBondContact NE2-O 3.06Å; V19-F36 WeakPolarHBondContact O-CA 3.34Å; V19-F36 PolarHBondContact O-N 2.96Å; F36-V112 HydrophobicContact CE2-CG2 3.92Å; F36-V112 HydrophobicContact CZ-CG2 3.59Å; F36-I137 HydrophobicContact CB-CD1 3.72Å; F36-I137 HydrophobicContact CB-CG2 4.43Å; F36-I137 HydrophobicContact CD1-CG2 4.38Å; F36-I137 HydrophobicContact CD2-CB 3.52Å; F36-I137 HydrophobicContact CD2-CD1 4.1Å; F36-I137 HydrophobicContact CD2-CG1 4.39Å; F36-I137 HydrophobicContact CD2-CG2 3.36Å; F36-I137 HydrophobicContact CE2-CB 3.93Å; F36-I137 HydrophobicContact CE2-CG2 3.61Å; F36-I137 HydrophobicContact CG-CB 4.26Å; F36-I137 HydrophobicContact CG-CD1 4.21Å; F36-I137 HydrophobicContact CG-CG2 3.78Å; F36-I137 HydrophobicContact CZ-CG2 4.24Å; F36-I202 HydrophobicContact CD1-CD1 3.57Å; F36-I202 HydrophobicContact CE1-CB 4.35Å; F36-I202 HydrophobicContact CE1-CD1 3.4Å; F36-I202 VanDerWaalsContact CE1-CD1 3.4Å; F36-I202 HydrophobicContact CE1-CG1 4.43Å; F36-I202 HydrophobicContact CG-CD1 4.23Å; F36-I202 HydrophobicContact CZ-CD1 3.92Å
37F89Confident93.2Very high5 Ų534.8 Ų34.82%0.02219%0.189CC..THydrogen-bonded Turntrans-79.5-27.8-170.9-60-70.7000112.9E34 A35 F39 S73 S74 K75 Y166 I202E34-F37 HydrophobicContact CB-CB 4.2Å; E34-F37 HydrophobicContact CB-CD2 4.39Å; A35-F37 WeakPolarHBondContact O-CD2 3.39Å; A35-F37 PolarHBondContact O-N 3.23Å; F37-F39 WeakPolarHBondContact O-CE2 3.4Å; F37-S73 CarbonylContact O-C 3.58Å; F37-S73 VanDerWaalsContact O-CA 3.31Å; F37-S73 WeakPolarHBondContact O-CA 3.3Å; F37-S74 WeakPolarHBondContact CA-OG 3.41Å; F37-S74 PolarHBondContact O-N 3.48Å; F37-S74 PolarHBondContact O-OG 3.18Å; F37-K75 HydrophobicContact CB-CB 4.03Å; F37-K75 HydrophobicContact CD1-CB 3.68Å; F37-K75 HydrophobicContact CD1-CG 4.31Å; F37-K75 HydrophobicContact CD2-CD 4.46Å; F37-K75 VanDerWaalsContact CD2-CE 3.43Å; F37-K75 HydrophobicContact CE1-CB 4.35Å; F37-K75 HydrophobicContact CG-CB 3.9Å; F37-K75 HydrophobicContact CG-CD 4.41Å; F37-K75 VanDerWaalsContact CZ-CE 3.44Å; F37-Y166 HydrophobicContact CE2-CD2 4.12Å; F37-Y166 AromaticContact CE2-CE2 3.68Å; F37-Y166 HydrophobicContact CE2-CE2 3.68Å; F37-Y166 HydrophobicContact CZ-CD2 4.22Å; F37-Y166 AromaticContact CZ-CE2 3.69Å; F37-Y166 HydrophobicContact CZ-CE2 3.69Å; F37-I202 HydrophobicContact CE1-CG2 4.04Å; F37-I202 HydrophobicContact CZ-CG2 3.99Å
38D93Very high92.9Very high0 Ų035 Ų350%019%0.19CC..EExtended strand (participates in β ladder)trans-96145.5-173.9-74.8-17.2000115.7V19 L33 E34 V71 Y72 R80V19-D38 HydrophobicContact CB-CB 4.35Å; V19-D38 HydrophobicContact CG2-CB 4.02Å; V19-D38 PolarHBondContact N-O 3.14Å; L33-D38 WeakPolarHBondContact CA-OD2 3.25Å; E34-D38 PolarHBondContact N-OD2 3.32Å; E34-D38 WeakPolarHBondContact O-CB 3.42Å; E34-D38 PolarHBondContact O-N 3.04Å; E34-D38 VanDerWaalsContact O-N 3.16Å; D38-V71 HydrophobicContact CB-CG1 3.52Å; D38-Y72 CarbonylContact C-O 3.53Å; D38-Y72 WeakPolarHBondContact CA-O 3.35Å; D38-R80 IonicContact OD1-CZ 2.74Å; D38-R80 IonicContact OD1-NH1 3.38Å; D38-R80 PolarHBondContact OD1-NH1 3.38Å; D38-R80 IonicContact OD1-NH2 3.49Å; D38-R80 PolarHBondContact OD1-NH2 3.25Å; D38-R80 IonicContact OD2-CZ 3.91Å; D38-R80 IonicContact OD2-NH1 2.67Å; D38-R80 PolarHBondContact OD2-NH1 3.4Å; D38-R80 IonicContact OD2-NH2 3.58Å; D38-R80 PolarHBondContact OD2-NH2 3.21Å
39F93.3Very high92.5Very high1 Ų141.1 Ų41.10%0.00422%0.219CC..EExtended strand (participates in β ladder)trans-129.7119.3173.7-57.3-98.3000108.5Y17 H18 F37 V41 V71 Y72 F105 A108Y17-F39 CarbonylContact O-C 3.54Å; Y17-F39 WeakPolarHBondContact O-CA 3.46Å; H18-F39 HydrophobicContact CB-CD1 3.6Å; H18-F39 HydrophobicContact CB-CE1 3.47Å; H18-F39 VanDerWaalsContact CB-CE1 3.47Å; H18-F39 HydrophobicContact CB-CZ 4.41Å; H18-F39 AromaticContact CD2-CD1 3.86Å; H18-F39 AromaticContact CD2-CE1 3.22Å; H18-F39 WeakPolarHBondContact CD2-CE1 3.47Å; H18-F39 AromaticContact CD2-CE2 3.99Å; H18-F39 AromaticContact CD2-CZ 3.26Å; H18-F39 WeakPolarHBondContact CD2-CZ 3.21Å; H18-F39 AromaticContact CG-CD1 3.88Å; H18-F39 AromaticContact CG-CE1 3.27Å; H18-F39 AromaticContact CG-CZ 3.78Å; H18-F39 AromaticContact ND1-CE1 3.88Å; H18-F39 AromaticContact NE2-CE1 3.79Å; H18-F39 AromaticContact NE2-CZ 3.45Å; H18-F39 WeakPolarHBondContact NE2-CZ 3Å; F37-F39 WeakPolarHBondContact O-CE2 3.4Å; F39-V41 PolarHBondContact O-N 2.88Å; F39-V71 CarbonylContact O-C 3.53Å; F39-V71 WeakPolarHBondContact O-CA 2.91Å; F39-Y72 AromaticContact CD2-CD1 3.95Å; F39-Y72 HydrophobicContact CD2-CD1 3.95Å; F39-Y72 PolarHBondContact N-O 3.34Å; F39-Y72 PolarHBondContact O-N 3.06Å; F39-F105 HydrophobicContact CB-CD1 3.8Å; F39-F105 HydrophobicContact CD1-CB 3.7Å; F39-F105 HydrophobicContact CD1-CD1 4.11Å; F39-F105 HydrophobicContact CD1-CG 4.41Å; F39-F105 HydrophobicContact CD2-CB 3.95Å; F39-F105 HydrophobicContact CE1-CB 3.8Å; F39-F105 HydrophobicContact CE2-CB 4.1Å; F39-F105 HydrophobicContact CG-CB 3.79Å; F39-F105 AromaticContact CG-CD1 3.91Å; F39-F105 HydrophobicContact CG-CD1 3.91Å; F39-F105 HydrophobicContact CG-CG 4.25Å; F39-F105 HydrophobicContact CZ-CB 4.04Å; F39-A108 HydrophobicContact CE1-CB 3.39Å; F39-A108 HydrophobicContact CE2-CB 4.42Å; F39-A108 HydrophobicContact CZ-CB 3.27Å
40I94.9Very high92.1Very high0 Ų042.3 Ų42.30%023%0.225CC..EExtended strand (participates in β ladder)trans-75.6109.9175.7-52.2175.8000107.9G16 Y17 V19 I43 L48 I55 L69 M96 I100G16-I40 CarbonylContact C-O 3.6Å; G16-I40 VanDerWaalsContact CA-O 3.32Å; G16-I40 WeakPolarHBondContact CA-O 3.45Å; Y17-I40 PolarHBondContact N-O 3.43Å; Y17-I40 PolarHBondContact O-N 2.82Å; V19-I40 HydrophobicContact CG2-CD1 4.34Å; V19-I40 HydrophobicContact CG2-CG1 4.12Å; I40-I43 HydrophobicContact CG2-CD1 4.41Å; I40-I43 HydrophobicContact CG2-CG1 4.08Å; I40-L48 HydrophobicContact CB-CD1 4.46Å; I40-L48 HydrophobicContact CG2-CD1 3.91Å; I40-I55 HydrophobicContact CD1-CD1 4.48Å; I40-L69 HydrophobicContact CG2-CD2 4.5Å; I40-M96 HydrophobicContact CD1-CE 4Å; I40-I100 HydrophobicContact CD1-CG2 4.42Å
41V94.3Very high91.7Very high0 Ų041 Ų410%022%0.222CC..EExtended strand (participates in β ladder)trans-90-40.1-174172.90000111.3I9 F39 R47 L48 L70 F105I9-V41 HydrophobicContact CG2-CG1 3.53Å; I9-V41 HydrophobicContact CG2-CG2 4.42Å; F39-V41 PolarHBondContact O-N 2.88Å; V41-R47 VanDerWaalsContact CG1-CZ 3.44Å; V41-R47 WeakPolarHBondContact O-CD 3.19Å; V41-R47 PolarHBondContact O-NH1 3.37Å; V41-L48 PolarHBondContact O-N 3.03Å; V41-L70 HydrophobicContact CB-CB 4.31Å; V41-L70 HydrophobicContact CB-CD2 4.16Å; V41-L70 HydrophobicContact CB-CG 4.07Å; V41-L70 WeakPolarHBondContact CB-O 3.21Å; V41-L70 HydrophobicContact CG1-CD2 3.68Å; V41-L70 HydrophobicContact CG1-CG 4.14Å; V41-L70 PolarHBondContact N-O 2.96Å; V41-F105 HydrophobicContact CG2-CE1 4.13Å
42A94.1Very high91.3Very high8 Ų843.2 Ų43.27%0.06623%0.232CC..EExtended strand (participates in β ladder)trans-150.9156.6-179.800000111.6K46 L69 L70A42-K46 CarbonylContact C-O 3.46Å; A42-K46 VanDerWaalsContact CA-O 3.23Å; A42-K46 WeakPolarHBondContact CA-O 3.29Å; A42-K46 WeakPolarHBondContact CB-O 3.49Å; A42-L69 WeakPolarHBondContact O-CA 3.42Å; A42-L70 HydrophobicContact CB-CB 3.86Å; A42-L70 HydrophobicContact CB-CD2 4.24Å; A42-L70 PolarHBondContact N-O 2.92Å; A42-L70 PolarHBondContact O-N 2.97Å
43I94.7Very high91Very high2 Ų245.6 Ų45.61%0.0124%0.235CC..EExtended strand (participates in β ladder)trans-127.4120.2173.9-55.1-170.3000108.4I40 D45 K46 L48 I55 L58 L59 V67 L69I40-I43 HydrophobicContact CG2-CD1 4.41Å; I40-I43 HydrophobicContact CG2-CG1 4.08Å; I43-D45 PolarHBondContact O-N 2.9Å; I43-K46 PolarHBondContact N-O 3.17Å; I43-K46 PolarHBondContact O-N 3.36Å; I43-K46 VanDerWaalsContact O-N 3.08Å; I43-L48 HydrophobicContact CD1-CD1 4.12Å; I43-L48 HydrophobicContact CG1-CD1 4.01Å; I43-L48 HydrophobicContact CG1-CD2 4.42Å; I43-L48 HydrophobicContact CG1-CG 4.43Å; I43-I55 HydrophobicContact CD1-CB 4.42Å; I43-I55 HydrophobicContact CD1-CD1 3.91Å; I43-I55 HydrophobicContact CD1-CG1 3.72Å; I43-L58 HydrophobicContact CB-CD2 3.87Å; I43-L58 HydrophobicContact CG2-CB 4.06Å; I43-L58 HydrophobicContact CG2-CD2 3.96Å; I43-L59 HydrophobicContact CD1-CG 4.47Å; I43-V67 HydrophobicContact CG2-CG2 3.52Å; I43-L69 HydrophobicContact CB-CD2 4.16Å; I43-L69 HydrophobicContact CD1-CD2 3.99Å; I43-L69 HydrophobicContact CG1-CD2 3.65Å; I43-L69 HydrophobicContact CG2-CD2 3.89Å
44G91.5Very high90.8Very high25 Ų2545.6 Ų45.626%0.25824%0.236SC..THydrogen-bonded Turntrans53.2-127.8-161.700000109.7R68G44-R68 PolarHBondContact N-O 3.16Å
45D88.9Confident90.8Very high150 Ų15042.1 Ų42.180%0.80222%0.22SC*.THydrogen-bonded Turntrans-94.87.9179.8-47.1-67.4000112.9I43 R68I43-D45 PolarHBondContact O-N 2.9Å; D45-R68 IonicContact OD1-CZ 3.59Å; D45-R68 IonicContact OD1-NH2 2.71Å; D45-R68 PolarHBondContact OD1-NH2 2.78Å; D45-R68 IonicContact OD2-NH2 3.38Å
46K91.3Very high90.8Very high108 Ų10847.4 Ų47.447%0.4724%0.239SC..EExtended strand (participates in β ladder)trans-100.8114.7179.6-171.8169.3-178.6-176.20112.1A42 I43 C54 L58A42-K46 CarbonylContact C-O 3.46Å; A42-K46 VanDerWaalsContact CA-O 3.23Å; A42-K46 WeakPolarHBondContact CA-O 3.29Å; A42-K46 WeakPolarHBondContact CB-O 3.49Å; I43-K46 PolarHBondContact N-O 3.17Å; I43-K46 PolarHBondContact O-N 3.36Å; I43-K46 VanDerWaalsContact O-N 3.08Å; K46-C54 VanDerWaalsContact CD-SG 3.54Å; K46-C54 WeakPolarHBondContact CE-SG 3.27Å; K46-C54 PolarHBondContact NZ-SG 3.12Å; K46-L58 HydrophobicContact CB-CD2 3.91Å; K46-L58 HydrophobicContact CD-CD1 4.39Å; K46-L58 HydrophobicContact CD-CD2 4.2Å
47R92.3Very high91.2Very high28 Ų2852.1 Ų52.111%0.10627%0.265CS..EExtended strand (participates in β ladder)trans-64.9139.8170.8-170.174.1177.875.64.9110.5P10 G12 G13 S15 V41 E49P10-R47 WeakPolarHBondContact O-CD 3.32Å; G12-R47 VanDerWaalsContact O-CZ 3.26Å; G12-R47 PolarHBondContact O-NE 3.09Å; G12-R47 PolarHBondContact O-NH2 3.45Å; G13-R47 PolarHBondContact O-NH2 3.25Å; S15-R47 VanDerWaalsContact O-CZ 3.29Å; S15-R47 PolarHBondContact O-NH1 3.06Å; S15-R47 PolarHBondContact O-NH2 2.77Å; V41-R47 VanDerWaalsContact CG1-CZ 3.44Å; V41-R47 WeakPolarHBondContact O-CD 3.19Å; V41-R47 PolarHBondContact O-NH1 3.37Å; R47-E49 HydrophobicContact CB-CG 3.99Å; R47-E49 WeakPolarHBondContact CB-OE1 3.43Å; R47-E49 HydrophobicContact CG-CG 3.39Å; R47-E49 WeakPolarHBondContact CG-OE1 3.46Å
48L91.9Very high91.4Very high5 Ų553.8 Ų53.83%0.02627%0.273CS..  trans-96.592.9173.8-55.3-175.2000109.4Y17 I40 V41 I43 I55Y17-L48 HydrophobicContact CD2-CB 4.14Å; Y17-L48 HydrophobicContact CD2-CD1 3.58Å; Y17-L48 HydrophobicContact CD2-CG 4.46Å; Y17-L48 HydrophobicContact CE2-CB 4.34Å; Y17-L48 HydrophobicContact CE2-CD1 4.13Å; I40-L48 HydrophobicContact CB-CD1 4.46Å; I40-L48 HydrophobicContact CG2-CD1 3.91Å; V41-L48 PolarHBondContact O-N 3.03Å; I43-L48 HydrophobicContact CD1-CD1 4.12Å; I43-L48 HydrophobicContact CG1-CD1 4.01Å; I43-L48 HydrophobicContact CG1-CD2 4.42Å; I43-L48 HydrophobicContact CG1-CG 4.43Å; L48-I55 HydrophobicContact CD1-CB 4.48Å; L48-I55 HydrophobicContact CD1-CD1 3.87Å
49E86.5Confident91.4Very high129 Ų12954.3 Ų54.360%0.60328%0.276SS*.  trans-103.7-4.6-172.8-60.5-177-154.700114.2R47 Y102R47-E49 HydrophobicContact CB-CG 3.99Å; R47-E49 WeakPolarHBondContact CB-OE1 3.43Å; R47-E49 HydrophobicContact CG-CG 3.39Å; R47-E49 WeakPolarHBondContact CG-OE1 3.46Å; E49-Y102 PolarHBondContact O-OH 2.81Å
50E87.3Confident91.5Very high124 Ų12460 Ų6058%0.57930%0.303SS*.SBendtrans-144.4158.8-174.3-66.4179.9165.900110.2N52E50-N52 WeakPolarHBondContact CB-ND2 3.11Å; E50-N52 PolarHBondContact O-N 3.32Å; E50-N52 PolarHBondContact OE2-ND2 2.67Å
51D87.6Confident91.4Very high110 Ų11063 Ų6359%0.58833%0.328SS*.SBendtrans-85.297.9166.5-158.3-0.1000110.1Y17 Y102Y17-D51 VanDerWaalsContact CE1-OD1 3.32Å; Y17-D51 WeakPolarHBondContact CE1-OD1 3.21Å; Y17-D51 WeakPolarHBondContact OH-CA 3.33Å; Y17-D51 PolarHBondContact OH-OD1 2.8Å; D51-Y102 VanDerWaalsContact CB-CB 3.49Å; D51-Y102 HydrophobicContact CB-CD1 3.85Å; D51-Y102 HydrophobicContact CB-CD2 4.43Å; D51-Y102 HydrophobicContact CB-CG 3.67Å
52N88.9Confident91.4Very high60 Ų6065.3 Ų65.332%0.32134%0.34SS..SBendtrans-151.5166.5-179.465.137.1000112Y17 E50 C54Y17-N52 PolarHBondContact OH-N 3.4Å; Y17-N52 PolarHBondContact OH-O 3.4Å; E50-N52 WeakPolarHBondContact CB-ND2 3.11Å; E50-N52 PolarHBondContact O-N 3.32Å; E50-N52 PolarHBondContact OE2-ND2 2.67Å; N52-C54 PolarHBondContact O-N 2.91Å; N52-C54 WeakPolarHBondContact OD1-CB 3.32Å; N52-C54 PolarHBondContact OD1-N 2.84Å
53D88.5Confident91.5Very high92 Ų9268 Ų6849%0.49235%0.35SS..THydrogen-bonded Turntrans-66.3-3-174.7-71.7-54.2000115I55 K56 D57D53-I55 PolarHBondContact O-N 3.38Å; D53-I55 VanDerWaalsContact O-N 3.1Å; D53-K56 WeakPolarHBondContact O-CA 3.33Å; D53-K56 WeakPolarHBondContact O-CB 3.37Å; D53-K56 PolarHBondContact O-N 2.73Å; D53-K56 VanDerWaalsContact OD1-CD 3.27Å; D53-K56 WeakPolarHBondContact OD1-CD 3.34Å; D53-K56 VanDerWaalsContact OD1-CE 3.23Å; D53-K56 WeakPolarHBondContact OD1-CE 3.23Å; D53-K56 IonicContact OD1-NZ 2.94Å; D53-K56 PolarHBondContact OD1-NZ 2.78Å; D53-D57 PolarHBondContact O-N 2.92Å
54C90.2Very high91.5Very high11 Ų1171.7 Ų71.77%0.07437%0.37CS..Hα-helixtrans-50.3-38.7177.9175.80000113.6K46 N52 K56 D57 L58K46-C54 VanDerWaalsContact CD-SG 3.54Å; K46-C54 WeakPolarHBondContact CE-SG 3.27Å; K46-C54 PolarHBondContact NZ-SG 3.12Å; N52-C54 PolarHBondContact O-N 2.91Å; N52-C54 WeakPolarHBondContact OD1-CB 3.32Å; N52-C54 PolarHBondContact OD1-N 2.84Å; C54-K56 VanDerWaalsContact C-N 3.3Å; C54-K56 PolarHBondContact O-N 2.76Å; C54-D57 PolarHBondContact O-N 2.83Å; C54-L58 PolarHBondContact O-N 3.02Å
55I91.9Very high91.7Very high4 Ų475.9 Ų75.92%0.02138%0.381CS..Hα-helixtrans-63.5-38.7177.9178.2152.9000110.9Y17 I40 I43 L48 D53 L59 I100Y17-I55 HydrophobicContact CD2-CD1 4.02Å; Y17-I55 HydrophobicContact CE1-CG2 4.27Å; Y17-I55 HydrophobicContact CE2-CB 4.32Å; Y17-I55 HydrophobicContact CE2-CD1 4.48Å; Y17-I55 HydrophobicContact CE2-CG2 3.98Å; Y17-I55 HydrophobicContact CG-CD1 4.08Å; I40-I55 HydrophobicContact CD1-CD1 4.48Å; I43-I55 HydrophobicContact CD1-CB 4.42Å; I43-I55 HydrophobicContact CD1-CD1 3.91Å; I43-I55 HydrophobicContact CD1-CG1 3.72Å; L48-I55 HydrophobicContact CD1-CB 4.48Å; L48-I55 HydrophobicContact CD1-CD1 3.87Å; D53-I55 PolarHBondContact O-N 3.38Å; D53-I55 VanDerWaalsContact O-N 3.1Å; I55-L59 HydrophobicContact CG1-CD1 3.87Å; I55-L59 WeakPolarHBondContact O-CB 3.43Å; I55-L59 WeakPolarHBondContact O-CD1 3.32Å; I55-L59 WeakPolarHBondContact O-CG 3.4Å; I55-L59 PolarHBondContact O-N 3.05Å; I55-I100 HydrophobicContact CD1-CD1 3.53Å; I55-I100 HydrophobicContact CG1-CD1 4.24Å; I55-I100 HydrophobicContact CG2-CD1 4.49Å
56K91.8Very high92.1Very high129 Ų12973.1 Ų73.156%0.56137%0.371SS*.Hα-helixtrans-67.6-45.2176.1-54.5175.6-167.1160.80110.2D53 C54 L59 Q60D53-K56 WeakPolarHBondContact O-CA 3.33Å; D53-K56 WeakPolarHBondContact O-CB 3.37Å; D53-K56 PolarHBondContact O-N 2.73Å; D53-K56 VanDerWaalsContact OD1-CD 3.27Å; D53-K56 WeakPolarHBondContact OD1-CD 3.34Å; D53-K56 VanDerWaalsContact OD1-CE 3.23Å; D53-K56 WeakPolarHBondContact OD1-CE 3.23Å; D53-K56 IonicContact OD1-NZ 2.94Å; D53-K56 PolarHBondContact OD1-NZ 2.78Å; C54-K56 VanDerWaalsContact C-N 3.3Å; C54-K56 PolarHBondContact O-N 2.76Å; K56-L59 PolarHBondContact O-N 3.03Å; K56-Q60 VanDerWaalsContact O-CG 3.3Å; K56-Q60 WeakPolarHBondContact O-CG 3.34Å; K56-Q60 PolarHBondContact O-N 3.14Å
57D93.5Very high92.3Very high104 Ų10468.3 Ų68.356%0.55635%0.351SS*.Hα-helixtrans-62.2-46.5-179.8-67.6-25.1000112.9D53 C54 L59 Q60 A61D53-D57 PolarHBondContact O-N 2.92Å; C54-D57 PolarHBondContact O-N 2.83Å; D57-L59 VanDerWaalsContact C-N 3.28Å; D57-L59 PolarHBondContact O-N 3.38Å; D57-Q60 PolarHBondContact O-N 2.87Å; D57-A61 WeakPolarHBondContact O-CB 3.45Å; D57-A61 PolarHBondContact O-N 3.29Å
58L93.2Very high92.5Very high39 Ų3972 Ų7220%0.20437%0.365CS..Hα-helixtrans-65.7-32.1178.6-98.363.7000112.3I43 K46 C54 N62I43-L58 HydrophobicContact CB-CD2 3.87Å; I43-L58 HydrophobicContact CG2-CB 4.06Å; I43-L58 HydrophobicContact CG2-CD2 3.96Å; K46-L58 HydrophobicContact CB-CD2 3.91Å; K46-L58 HydrophobicContact CD-CD1 4.39Å; K46-L58 HydrophobicContact CD-CD2 4.2Å; C54-L58 PolarHBondContact O-N 3.02Å; L58-N62 WeakPolarHBondContact O-CB 3.47Å; L58-N62 PolarHBondContact O-N 2.94Å; L58-N62 PolarHBondContact O-ND2 3.44Å
59L93.6Very high92.7Very high12 Ų1271.8 Ų71.86%0.06336%0.364CS..Hα-helixtrans-74.2-37.3175.5-66.7167.2000112I43 I55 K56 D57 N62 K63 V67 P86 L95 M96I43-L59 HydrophobicContact CD1-CG 4.47Å; I55-L59 HydrophobicContact CG1-CD1 3.87Å; I55-L59 WeakPolarHBondContact O-CB 3.43Å; I55-L59 WeakPolarHBondContact O-CD1 3.32Å; I55-L59 WeakPolarHBondContact O-CG 3.4Å; I55-L59 PolarHBondContact O-N 3.05Å; K56-L59 PolarHBondContact O-N 3.03Å; D57-L59 VanDerWaalsContact C-N 3.28Å; D57-L59 PolarHBondContact O-N 3.38Å; L59-N62 CarbonylContact O-C 3.5Å; L59-N62 PolarHBondContact O-N 2.61Å; L59-K63 PolarHBondContact O-N 3.41Å; L59-V67 HydrophobicContact CD2-CG1 4.39Å; L59-P86 HydrophobicContact CB-CB 4.4Å; L59-P86 HydrophobicContact CD2-CB 4.1Å; L59-P86 HydrophobicContact CD2-CG 3.75Å; L59-L95 HydrophobicContact CB-CD1 3.92Å; L59-M96 HydrophobicContact CD1-CE 3.48Å; L59-M96 VanDerWaalsContact CD1-CE 3.48Å; L59-M96 HydrophobicContact CD1-CG 3.9Å; L59-M96 HydrophobicContact CD1-SD 3.62Å; L59-M96 HydrophobicContact CD2-CE 4.39Å; L59-M96 HydrophobicContact CD2-CG 3.88Å; L59-M96 HydrophobicContact CD2-SD 3.43Å; L59-M96 WeakPolarHBondContact CD2-SD 3.36Å; L59-M96 HydrophobicContact CG-SD 4.18Å
60Q93.9Very high93.1Very high121 Ų12167 Ų6757%0.56534%0.342SS*.Hα-helixtrans-65.9-43.8172.6-68.4-74.91100111.6K56 D57 N62 K63 L95K56-Q60 VanDerWaalsContact O-CG 3.3Å; K56-Q60 WeakPolarHBondContact O-CG 3.34Å; K56-Q60 PolarHBondContact O-N 3.14Å; D57-Q60 PolarHBondContact O-N 2.87Å; Q60-N62 VanDerWaalsContact C-N 3.25Å; Q60-N62 PolarHBondContact O-N 2.89Å; Q60-K63 VanDerWaalsContact O-CB 3.3Å; Q60-K63 WeakPolarHBondContact O-CB 2.93Å; Q60-K63 PolarHBondContact O-N 3.3Å; Q60-K63 VanDerWaalsContact O-N 3.15Å; Q60-L95 HydrophobicContact CG-CD1 4Å
61A94.3Very high93.5Very high63 Ų6361.1 Ų61.152%0.52132%0.315SS..Hα-helixtrans-63.1-31.117800000113.3D57 K65D57-A61 WeakPolarHBondContact O-CB 3.45Å; D57-A61 PolarHBondContact O-N 3.29Å; A61-K65 PolarHBondContact O-NZ 3.02Å
62N94.3Very high93.7Very high48 Ų4856.2 Ų56.226%0.25729%0.288SS..THydrogen-bonded Turntrans-10117.5176.8-65.6-73.8000113.6L58 L59 Q60 D64 K65 V67 P86L58-N62 WeakPolarHBondContact O-CB 3.47Å; L58-N62 PolarHBondContact O-N 2.94Å; L58-N62 PolarHBondContact O-ND2 3.44Å; L59-N62 CarbonylContact O-C 3.5Å; L59-N62 PolarHBondContact O-N 2.61Å; Q60-N62 VanDerWaalsContact C-N 3.25Å; Q60-N62 PolarHBondContact O-N 2.89Å; N62-D64 PolarHBondContact O-N 3.39Å; N62-K65 WeakPolarHBondContact O-CB 3.48Å; N62-K65 PolarHBondContact O-N 3.25Å; N62-V67 HydrophobicContact CB-CB 3.97Å; N62-V67 HydrophobicContact CB-CG2 4.21Å; N62-P86 WeakPolarHBondContact O-CD 3.39Å
63K95Very high93.8Very high65 Ų6553.6 Ų53.628%0.28327%0.274SS..THydrogen-bonded Turntrans-55.8134.9176.5-167.3-169.7-180-870111.1L59 Q60 K65 P86 N88 L95L59-K63 PolarHBondContact O-N 3.41Å; Q60-K63 VanDerWaalsContact O-CB 3.3Å; Q60-K63 WeakPolarHBondContact O-CB 2.93Å; Q60-K63 PolarHBondContact O-N 3.3Å; Q60-K63 VanDerWaalsContact O-N 3.15Å; K63-K65 PolarHBondContact O-N 2.94Å; K63-P86 CarbonylContact C-O 3.58Å; K63-P86 WeakPolarHBondContact CA-O 3.37Å; K63-N88 WeakPolarHBondContact CE-OD1 3.39Å; K63-N88 PolarHBondContact NZ-OD1 2.86Å; K63-L95 HydrophobicContact CD-CD2 4.29Å; K63-L95 HydrophobicContact CG-CD2 4.09Å
64D95Very high93.6Very high78 Ų7849.6 Ų49.642%0.41725%0.254SS..THydrogen-bonded Turntrans5723.6-176.5-61-66.7000114.1N62 P86 N87 H89N62-D64 PolarHBondContact O-N 3.39Å; D64-P86 PolarHBondContact N-O 3.3Å; D64-N87 VanDerWaalsContact OD1-CB 3.29Å; D64-N87 WeakPolarHBondContact OD1-CB 3.45Å; D64-H89 IonicContact OD1-CD2 3.55Å; D64-H89 IonicContact OD1-CE1 3.86Å; D64-H89 IonicContact OD1-NE2 2.78Å; D64-H89 PolarHBondContact OD1-NE2 3.35Å
65K96.3Very high93.2Very high113 Ų11351.1 Ų51.149%0.49126%0.259SS..SBendtrans-127.5151.3175.2-59.2169.2-164.9157.60110.7A61 N62 K63 V67 P86A61-K65 PolarHBondContact O-NZ 3.02Å; N62-K65 WeakPolarHBondContact O-CB 3.48Å; N62-K65 PolarHBondContact O-N 3.25Å; K63-K65 PolarHBondContact O-N 2.94Å; K65-V67 PolarHBondContact O-N 2.77Å; K65-P86 WeakPolarHBondContact O-CD 3.32Å
66P96Very high92.8Very high92 Ų9254 Ų5460%0.59728%0.279SS*.  trans-67.9121.8171.228-33.4000110.9T83 L84 I85P66-T83 HydrophobicContact CB-CG2 3.6Å; P66-L84 WeakPolarHBondContact CA-O 3.32Å; P66-I85 HydrophobicContact CB-CG1 4.3Å
67V96.4Very high92.5Very high7 Ų750.7 Ų50.74%0.04227%0.266CS..EExtended strand (participates in β ladder)trans-112.6137.1170.273.60000109.8I43 L59 N62 K65 L69 L84 P86I43-V67 HydrophobicContact CG2-CG2 3.52Å; L59-V67 HydrophobicContact CD2-CG1 4.39Å; N62-V67 HydrophobicContact CB-CB 3.97Å; N62-V67 HydrophobicContact CB-CG2 4.21Å; K65-V67 PolarHBondContact O-N 2.77Å; V67-L69 HydrophobicContact CG1-CD2 4.14Å; V67-L84 HydrophobicContact CG1-CB 4.48Å; V67-L84 HydrophobicContact CG1-CD2 4.41Å; V67-L84 PolarHBondContact N-O 2.93Å; V67-L84 PolarHBondContact O-N 2.8Å; V67-P86 HydrophobicContact CG1-CG 3.84Å
68R96.1Very high92.2Very high106 Ų10647.7 Ų47.740%0.425%0.253SS..EExtended strand (participates in β ladder)trans-81.7130.6176-58.2-178.8-58.6118.6-3.6108.8G44 D45 E81G44-R68 PolarHBondContact N-O 3.16Å; D45-R68 IonicContact OD1-CZ 3.59Å; D45-R68 IonicContact OD1-NH2 2.71Å; D45-R68 PolarHBondContact OD1-NH2 2.78Å; D45-R68 IonicContact OD2-NH2 3.38Å; R68-E81 HydrophobicContact CB-CG 4.44Å; R68-E81 WeakPolarHBondContact CB-OE1 3.27Å; R68-E81 WeakPolarHBondContact CD-OE1 3.33Å; R68-E81 IonicContact CZ-OE1 3.52Å; R68-E81 IonicContact NE-OE1 3.75Å; R68-E81 IonicContact NH1-OE1 2.68Å; R68-E81 PolarHBondContact NH1-OE1 3.07Å
69L96.1Very high92.1Very high0 Ų047.5 Ų47.50%026%0.255CS..EExtended strand (participates in β ladder)trans-116.3127.5174.1-53.9178000108.5I40 A42 I43 V67 V71 E81 V82 L84 M96I40-L69 HydrophobicContact CG2-CD2 4.5Å; A42-L69 WeakPolarHBondContact O-CA 3.42Å; I43-L69 HydrophobicContact CB-CD2 4.16Å; I43-L69 HydrophobicContact CD1-CD2 3.99Å; I43-L69 HydrophobicContact CG1-CD2 3.65Å; I43-L69 HydrophobicContact CG2-CD2 3.89Å; V67-L69 HydrophobicContact CG1-CD2 4.14Å; L69-V71 HydrophobicContact CB-CG2 4.14Å; L69-E81 WeakPolarHBondContact O-CA 3.47Å; L69-V82 HydrophobicContact CB-CG2 3.81Å; L69-V82 HydrophobicContact CD1-CG2 4.23Å; L69-V82 HydrophobicContact CG-CG2 4.43Å; L69-V82 PolarHBondContact N-O 2.94Å; L69-V82 PolarHBondContact O-N 3.07Å; L69-L84 HydrophobicContact CD1-CB 3.72Å; L69-L84 HydrophobicContact CD1-CD1 3.9Å; L69-L84 HydrophobicContact CD1-CG 4.33Å; L69-L84 HydrophobicContact CG-CB 4.25Å; L69-M96 HydrophobicContact CD1-SD 4.39Å
70L95.2Very high92.1Very high30 Ų3050.5 Ų50.516%0.15727%0.265CS..EExtended strand (participates in β ladder)trans-87.5124.4167.5-176.264.3000108.1P10 V41 A42 C79P10-L70 HydrophobicContact CB-CD2 3.74Å; P10-L70 HydrophobicContact CG-CD1 4.48Å; P10-L70 HydrophobicContact CG-CD2 3.8Å; V41-L70 HydrophobicContact CB-CB 4.31Å; V41-L70 HydrophobicContact CB-CD2 4.16Å; V41-L70 HydrophobicContact CB-CG 4.07Å; V41-L70 WeakPolarHBondContact CB-O 3.21Å; V41-L70 HydrophobicContact CG1-CD2 3.68Å; V41-L70 HydrophobicContact CG1-CG 4.14Å; V41-L70 PolarHBondContact N-O 2.96Å; A42-L70 HydrophobicContact CB-CB 3.86Å; A42-L70 HydrophobicContact CB-CD2 4.24Å; A42-L70 PolarHBondContact N-O 2.92Å; A42-L70 PolarHBondContact O-N 2.97Å; L70-C79 HydrophobicContact CD1-CB 4.02Å
71V95.1Very high92.2Very high0 Ų050.2 Ų50.20%026%0.264CS..EExtended strand (participates in β ladder)trans-127.4119.7-172.4-178.40000109.8L33 D38 F39 L69 C79 R80 V82L33-V71 HydrophobicContact CD2-CG1 4.36Å; L33-V71 HydrophobicContact CD2-CG2 3.78Å; D38-V71 HydrophobicContact CB-CG1 3.52Å; F39-V71 CarbonylContact O-C 3.53Å; F39-V71 WeakPolarHBondContact O-CA 2.91Å; L69-V71 HydrophobicContact CB-CG2 4.14Å; V71-C79 CarbonylContact O-C 3.56Å; V71-C79 WeakPolarHBondContact O-CA 3.34Å; V71-R80 HydrophobicContact CB-CG 4.42Å; V71-R80 PolarHBondContact N-O 2.93Å; V71-R80 PolarHBondContact O-N 3.08Å; V71-V82 HydrophobicContact CG2-CG2 3.81Å
72Y92.6Very high92.3Very high7 Ų748 Ų483%0.02724%0.244CC..EExtended strand (participates in β ladder)trans-85.7132.3167.8176.1-104.7000109.1I9 D38 F39 Q77 F105I9-Y72 HydrophobicContact CD1-CD2 3.97Å; I9-Y72 HydrophobicContact CD1-CE2 4.34Å; I9-Y72 HydrophobicContact CD1-CG 4.32Å; D38-Y72 CarbonylContact C-O 3.53Å; D38-Y72 WeakPolarHBondContact CA-O 3.35Å; F39-Y72 AromaticContact CD2-CD1 3.95Å; F39-Y72 HydrophobicContact CD2-CD1 3.95Å; F39-Y72 PolarHBondContact N-O 3.34Å; F39-Y72 PolarHBondContact O-N 3.06Å; Y72-Q77 PolarHBondContact OH-OE1 2.76Å; Y72-Q77 VanDerWaalsContact OH-OE1 3.1Å; Y72-F105 HydrophobicContact CD1-CB 4Å; Y72-F105 HydrophobicContact CD1-CD1 4.11Å; Y72-F105 AromaticContact CD1-CD2 3.74Å; Y72-F105 HydrophobicContact CD1-CD2 3.74Å; Y72-F105 HydrophobicContact CD1-CE2 4.27Å; Y72-F105 AromaticContact CD1-CG 3.66Å; Y72-F105 HydrophobicContact CD1-CG 3.66Å; Y72-F105 HydrophobicContact CE1-CB 4.06Å; Y72-F105 AromaticContact CE1-CD2 3.71Å; Y72-F105 HydrophobicContact CE1-CD2 3.71Å; Y72-F105 HydrophobicContact CE1-CE2 4.43Å; Y72-F105 AromaticContact CE1-CG 3.95Å; Y72-F105 HydrophobicContact CE1-CG 3.95Å; Y72-F105 HydrophobicContact CG-CD2 4.42Å
73S90Very high92.4Very high5 Ų549.7 Ų49.74%0.03526%0.256CS..EExtended strand (participates in β ladder)trans-108.6126.7173.3-175.80000111.3F37 K75 Q77 S78F37-S73 CarbonylContact O-C 3.58Å; F37-S73 VanDerWaalsContact O-CA 3.31Å; F37-S73 WeakPolarHBondContact O-CA 3.3Å; S73-K75 VanDerWaalsContact C-N 3.27Å; S73-K75 PolarHBondContact O-N 2.72Å; S73-K75 PolarHBondContact OG-N 2.79Å; S73-Q77 WeakPolarHBondContact O-CA 3.47Å; S73-Q77 PolarHBondContact O-N 2.94Å; S73-S78 PolarHBondContact N-O 3.32Å
74S85.4Confident92.5Very high8 Ų846.7 Ų46.76%0.05624%0.243CC..THydrogen-bonded Turntrans-71.2-22.3172.465.60000112.7F37 Q77F37-S74 WeakPolarHBondContact CA-OG 3.41Å; F37-S74 PolarHBondContact O-N 3.48Å; F37-S74 PolarHBondContact O-OG 3.18Å; S74-Q77 PolarHBondContact O-NE2 3.45Å
75K81.5Confident92.6Very high42 Ų4247.1 Ų47.118%0.18324%0.244CC..THydrogen-bonded Turntrans-67.1-39.7175.2-166.7176-87.7176.80111.2E34 F37 S73 D171E34-K75 WeakPolarHBondContact OE2-CE 3.48Å; E34-K75 IonicContact OE2-NZ 3.51Å; E34-K75 PolarHBondContact OE2-NZ 2.93Å; F37-K75 HydrophobicContact CB-CB 4.03Å; F37-K75 HydrophobicContact CD1-CB 3.68Å; F37-K75 HydrophobicContact CD1-CG 4.31Å; F37-K75 HydrophobicContact CD2-CD 4.46Å; F37-K75 VanDerWaalsContact CD2-CE 3.43Å; F37-K75 HydrophobicContact CE1-CB 4.35Å; F37-K75 HydrophobicContact CG-CB 3.9Å; F37-K75 HydrophobicContact CG-CD 4.41Å; F37-K75 VanDerWaalsContact CZ-CE 3.44Å; S73-K75 VanDerWaalsContact C-N 3.27Å; S73-K75 PolarHBondContact O-N 2.72Å; S73-K75 PolarHBondContact OG-N 2.79Å; K75-D171 IonicContact NZ-OD1 2.74Å; K75-D171 PolarHBondContact NZ-OD1 2.91Å; K75-D171 IonicContact NZ-OD2 3.43Å; K75-D171 PolarHBondContact NZ-OD2 3.36Å
76S84.5Confident92.6Very high64 Ų6441.7 Ų41.745%0.44822%0.221SC..THydrogen-bonded Turntrans-107.1-8.6-17966.50000115.8S78S76-S78 WeakPolarHBondContact CB-OG 3.5Å; S76-S78 PolarHBondContact O-N 2.83Å; S76-S78 PolarHBondContact OG-OG 3.39Å
77Q83.9Confident92.5Very high60 Ų6037.9 Ų37.928%0.2820%0.195SC..THydrogen-bonded Turntrans56.329.3-173.8-56.7-72.4-63.500113.6S7 Y72 S73 S74S7-Q77 PolarHBondContact N-O 2.79Å; S7-Q77 PolarHBondContact OG-O 3.2Å; Y72-Q77 PolarHBondContact OH-OE1 2.76Å; Y72-Q77 VanDerWaalsContact OH-OE1 3.1Å; S73-Q77 WeakPolarHBondContact O-CA 3.47Å; S73-Q77 PolarHBondContact O-N 2.94Å; S74-Q77 PolarHBondContact O-NE2 3.45Å
78S87.6Confident92.4Very high41 Ų4142.2 Ų42.229%0.28722%0.218SC..EExtended strand (participates in β ladder)trans-134.7156.3-175.765.80000112.9S7 S73 S76S7-S78 WeakPolarHBondContact OG-CA 3.37Å; S73-S78 PolarHBondContact N-O 3.32Å; S76-S78 WeakPolarHBondContact CB-OG 3.5Å; S76-S78 PolarHBondContact O-N 2.83Å; S76-S78 PolarHBondContact OG-OG 3.39Å
79C91.1Very high92.3Very high35 Ų3543.3 Ų43.324%0.23623%0.228CC..EExtended strand (participates in β ladder)trans-89.6140.6169.3-67.90000110.5L70 V71L70-C79 HydrophobicContact CD1-CB 4.02Å; V71-C79 CarbonylContact O-C 3.56Å; V71-C79 WeakPolarHBondContact O-CA 3.34Å
80R94Very high92.2Very high76 Ų7645.7 Ų45.729%0.28724%0.237SC..EExtended strand (participates in β ladder)trans-129156.4166.870.8-175.2-169-73.16.1110.1G32 D38 V71 V82G32-R80 PolarHBondContact O-NH2 3.15Å; D38-R80 IonicContact OD1-CZ 2.74Å; D38-R80 IonicContact OD1-NH1 3.38Å; D38-R80 PolarHBondContact OD1-NH1 3.38Å; D38-R80 IonicContact OD1-NH2 3.49Å; D38-R80 PolarHBondContact OD1-NH2 3.25Å; D38-R80 IonicContact OD2-CZ 3.91Å; D38-R80 IonicContact OD2-NH1 2.67Å; D38-R80 PolarHBondContact OD2-NH1 3.4Å; D38-R80 IonicContact OD2-NH2 3.58Å; D38-R80 PolarHBondContact OD2-NH2 3.21Å; V71-R80 HydrophobicContact CB-CG 4.42Å; V71-R80 PolarHBondContact N-O 2.93Å; V71-R80 PolarHBondContact O-N 3.08Å; R80-V82 HydrophobicContact CG-CG1 4.23Å
81E95.3Very high92.1Very high114 Ų11448.1 Ų48.153%0.53327%0.269SS..EExtended strand (participates in β ladder)trans-101.9130.6172.5-174169.6-156.400108.9R68 L69R68-E81 HydrophobicContact CB-CG 4.44Å; R68-E81 WeakPolarHBondContact CB-OE1 3.27Å; R68-E81 WeakPolarHBondContact CD-OE1 3.33Å; R68-E81 IonicContact CZ-OE1 3.52Å; R68-E81 IonicContact NE-OE1 3.75Å; R68-E81 IonicContact NH1-OE1 2.68Å; R68-E81 PolarHBondContact NH1-OE1 3.07Å; L69-E81 WeakPolarHBondContact O-CA 3.47Å
82V96.5Very high91.9Very high17 Ų1749.6 Ų49.610%0.10328%0.284CS..EExtended strand (participates in β ladder)trans-122.8150.2174.8-570000110.1A31 L33 L69 V71 R80A31-V82 HydrophobicContact CB-CG2 4.49Å; L33-V82 HydrophobicContact CD2-CG2 4.07Å; L69-V82 HydrophobicContact CB-CG2 3.81Å; L69-V82 HydrophobicContact CD1-CG2 4.23Å; L69-V82 HydrophobicContact CG-CG2 4.43Å; L69-V82 PolarHBondContact N-O 2.94Å; L69-V82 PolarHBondContact O-N 3.07Å; V71-V82 HydrophobicContact CG2-CG2 3.81Å; R80-V82 HydrophobicContact CG-CG1 4.23Å
83T97Very high91.9Very high84 Ų8457.1 Ų57.152%0.51532%0.32SS..EExtended strand (participates in β ladder)trans-104.8124.5174.5-60.90000109.4P66P66-T83 HydrophobicContact CB-CG2 3.6Å
84L96.7Very high92Very high2 Ų259 Ų591%0.0134%0.339CS..EExtended strand (participates in β ladder)trans-118.5147.5178.2-177.1145.9000109.6P27 A31 L33 P66 V67 L69 P86 M96P27-L84 HydrophobicContact CB-CD1 4.31Å; P27-L84 HydrophobicContact CB-CD2 4.16Å; P27-L84 HydrophobicContact CB-CG 4.04Å; P27-L84 WeakPolarHBondContact O-CD1 3.43Å; A31-L84 HydrophobicContact CB-CB 3.8Å; A31-L84 HydrophobicContact CB-CD1 3.96Å; A31-L84 HydrophobicContact CB-CG 4.12Å; L33-L84 HydrophobicContact CD1-CD1 4.29Å; P66-L84 WeakPolarHBondContact CA-O 3.32Å; V67-L84 HydrophobicContact CG1-CB 4.48Å; V67-L84 HydrophobicContact CG1-CD2 4.41Å; V67-L84 PolarHBondContact N-O 2.93Å; V67-L84 PolarHBondContact O-N 2.8Å; L69-L84 HydrophobicContact CD1-CB 3.72Å; L69-L84 HydrophobicContact CD1-CD1 3.9Å; L69-L84 HydrophobicContact CD1-CG 4.33Å; L69-L84 HydrophobicContact CG-CB 4.25Å; L84-P86 HydrophobicContact CD2-CB 3.99Å; L84-P86 HydrophobicContact CD2-CG 3.65Å; L84-M96 HydrophobicContact CD1-CB 4.17Å; L84-M96 HydrophobicContact CD1-CG 3.92Å; L84-M96 HydrophobicContact CD1-SD 3.71Å; L84-M96 HydrophobicContact CD2-CG 3.71Å; L84-M96 HydrophobicContact CD2-SD 3.89Å; L84-M96 HydrophobicContact CG-SD 4.46Å
85I97Very high92.5Very high86 Ų8659.7 Ų59.744%0.44134%0.342SS..  trans-115.694.1176-57.6174.6000108.7P27 P66 N87P27-I85 WeakPolarHBondContact CB-O 3.43Å; P66-I85 HydrophobicContact CB-CG1 4.3Å; I85-N87 PolarHBondContact O-N 3.16Å; I85-N87 PolarHBondContact O-ND2 3.03Å; I85-N87 VanDerWaalsContact O-ND2 3.14Å
86P96.1Very high93.2Very high0 Ų058.2 Ų58.20%034%0.336CS..  trans-68121.6-171.8-9.322.5000110.2L59 N62 K63 D64 K65 V67 L84 L95L59-P86 HydrophobicContact CB-CB 4.4Å; L59-P86 HydrophobicContact CD2-CB 4.1Å; L59-P86 HydrophobicContact CD2-CG 3.75Å; N62-P86 WeakPolarHBondContact O-CD 3.39Å; K63-P86 CarbonylContact C-O 3.58Å; K63-P86 WeakPolarHBondContact CA-O 3.37Å; D64-P86 PolarHBondContact N-O 3.3Å; K65-P86 WeakPolarHBondContact O-CD 3.32Å; V67-P86 HydrophobicContact CG1-CG 3.84Å; L84-P86 HydrophobicContact CD2-CB 3.99Å; L84-P86 HydrophobicContact CD2-CG 3.65Å; P86-L95 CarbonylContact C-O 3.59Å; P86-L95 VanDerWaalsContact CA-O 3.23Å; P86-L95 WeakPolarHBondContact CA-O 3.45Å; P86-L95 HydrophobicContact CB-CB 3.96Å; P86-L95 HydrophobicContact CB-CD1 4.49Å
87N95.4Very high93.6Very high11 Ų1155.2 Ų55.26%0.05932%0.316CS..  trans-150.1167.4-17876.175.9000112.9P27 D64 I85 H89 W90 L95P27-N87 VanDerWaalsContact CG-ND2 3.33Å; P27-N87 WeakPolarHBondContact CG-ND2 3.31Å; D64-N87 VanDerWaalsContact OD1-CB 3.29Å; D64-N87 WeakPolarHBondContact OD1-CB 3.45Å; I85-N87 PolarHBondContact O-N 3.16Å; I85-N87 PolarHBondContact O-ND2 3.03Å; I85-N87 VanDerWaalsContact O-ND2 3.14Å; N87-H89 WeakPolarHBondContact CB-NE2 3.48Å; N87-H89 PolarHBondContact OD1-CE1 2.85Å; N87-H89 PolarHBondContact OD1-N 3.37Å; N87-H89 PolarHBondContact OD1-ND1 3.1Å; N87-W90 PolarHBondContact O-NE1 2.91Å; N87-W90 PolarHBondContact OD1-N 2.83Å; N87-L95 PolarHBondContact N-O 3.06Å; N87-L95 CarbonylContact O-C 3.55Å; N87-L95 WeakPolarHBondContact O-CA 3.45Å
88N94.5Very high94.1Very high98 Ų9853.6 Ų53.652%0.52431%0.31SS..SBendtrans-122.514.6-175.675.2-47.8000114K63 L95K63-N88 WeakPolarHBondContact CE-OD1 3.39Å; K63-N88 PolarHBondContact NZ-OD1 2.86Å; N88-L95 HydrophobicContact CB-CD2 4.22Å
89H93.7Very high94.2Very high129 Ų12953.1 Ų53.160%0.59731%0.306SS*.  trans-111.1-4.3-17849.671.3000113.7D64 N87 G91D64-H89 IonicContact OD1-CD2 3.55Å; D64-H89 IonicContact OD1-CE1 3.86Å; D64-H89 IonicContact OD1-NE2 2.78Å; D64-H89 PolarHBondContact OD1-NE2 3.35Å; N87-H89 WeakPolarHBondContact CB-NE2 3.48Å; N87-H89 PolarHBondContact OD1-CE1 2.85Å; N87-H89 PolarHBondContact OD1-N 3.37Å; N87-H89 PolarHBondContact OD1-ND1 3.1Å; H89-G91 PolarHBondContact O-N 3.48Å; H89-G91 VanDerWaalsContact O-N 3.12Å
90W93.8Very high94.2Very high51 Ų5154 Ų5419%0.19331%0.308CS..SBendtrans-64.8-6173.469-85.8000115.5Q23 P27 N87 G92 G94Q23-W90 HydrophobicContact CB-CH2 3.75Å; Q23-W90 HydrophobicContact CB-CZ3 4.08Å; Q23-W90 HydrophobicContact CG-CH2 4.37Å; P27-W90 HydrophobicContact CG-CG 4.4Å; N87-W90 PolarHBondContact O-NE1 2.91Å; N87-W90 PolarHBondContact OD1-N 2.83Å; W90-G92 VanDerWaalsContact CH2-CA 3.45Å; W90-G92 VanDerWaalsContact CZ2-C 3.41Å; W90-G94 PolarHBondContact NE1-O 3.23Å
91G92.3Very high93.8Very high80 Ų8051.7 Ų51.783%0.82530%0.299SS*.SBendtrans98.7-11.7170.400000116.6H89H89-G91 PolarHBondContact O-N 3.48Å; H89-G91 VanDerWaalsContact O-N 3.12Å
92G91.9Very high93.5Very high32 Ų3248.9 Ų48.933%0.3328%0.284SS..SBendtrans-110.2-168.717600000114.6W90W90-G92 VanDerWaalsContact CH2-CA 3.45Å; W90-G92 VanDerWaalsContact CZ2-C 3.41Å
93Q92.1Very high92.9Very high165 Ų16548.5 Ų48.577%0.77128%0.282SS*.SBendtrans-89.9127.5-172.8-175.4176.4-11.200113.3
94G92.8Very high92.1Very high43 Ų4347 Ų4744%0.44328%0.275SS..SBendtrans86.7167.217100000114.6W90 M96W90-G94 PolarHBondContact NE1-O 3.23Å; G94-M96 VanDerWaalsContact C-N 3.33Å; G94-M96 PolarHBondContact O-N 2.96Å
95L95.3Very high91.3Very high24 Ų2447.6 Ų47.613%0.12628%0.278CS..SBendtrans-71.3-22.7-171.8-68.3-176.4000114.9L59 Q60 K63 P86 N87 N88L59-L95 HydrophobicContact CB-CD1 3.92Å; Q60-L95 HydrophobicContact CG-CD1 4Å; K63-L95 HydrophobicContact CD-CD2 4.29Å; K63-L95 HydrophobicContact CG-CD2 4.09Å; P86-L95 CarbonylContact C-O 3.59Å; P86-L95 VanDerWaalsContact CA-O 3.23Å; P86-L95 WeakPolarHBondContact CA-O 3.45Å; P86-L95 HydrophobicContact CB-CB 3.96Å; P86-L95 HydrophobicContact CB-CD1 4.49Å; N87-L95 PolarHBondContact N-O 3.06Å; N87-L95 CarbonylContact O-C 3.55Å; N87-L95 WeakPolarHBondContact O-CA 3.45Å; N88-L95 HydrophobicContact CB-CD2 4.22Å
96M95.1Very high90.3Very high10 Ų1048.6 Ų48.65%0.04928%0.284CS..SBendtrans-119-13.9179.2-60.3-162.8-59.400113.5S26 G28 I40 L59 L69 L84 G94 V98S26-M96 WeakPolarHBondContact CB-O 3.1Å; S26-M96 PolarHBondContact OG-O 3.24Å; G28-M96 WeakPolarHBondContact CA-O 3.47Å; G28-M96 PolarHBondContact N-O 2.99Å; I40-M96 HydrophobicContact CD1-CE 4Å; L59-M96 HydrophobicContact CD1-CE 3.48Å; L59-M96 VanDerWaalsContact CD1-CE 3.48Å; L59-M96 HydrophobicContact CD1-CG 3.9Å; L59-M96 HydrophobicContact CD1-SD 3.62Å; L59-M96 HydrophobicContact CD2-CE 4.39Å; L59-M96 HydrophobicContact CD2-CG 3.88Å; L59-M96 HydrophobicContact CD2-SD 3.43Å; L59-M96 WeakPolarHBondContact CD2-SD 3.36Å; L59-M96 HydrophobicContact CG-SD 4.18Å; L69-M96 HydrophobicContact CD1-SD 4.39Å; L84-M96 HydrophobicContact CD1-CB 4.17Å; L84-M96 HydrophobicContact CD1-CG 3.92Å; L84-M96 HydrophobicContact CD1-SD 3.71Å; L84-M96 HydrophobicContact CD2-CG 3.71Å; L84-M96 HydrophobicContact CD2-SD 3.89Å; L84-M96 HydrophobicContact CG-SD 4.46Å; G94-M96 VanDerWaalsContact C-N 3.33Å; G94-M96 PolarHBondContact O-N 2.96Å; M96-V98 VanDerWaalsContact C-N 3.28Å; M96-V98 HydrophobicContact CB-CG1 4.4Å; M96-V98 HydrophobicContact CB-CG2 4.03Å; M96-V98 HydrophobicContact CE-CG2 3.67Å; M96-V98 PolarHBondContact O-N 2.86Å
97G94.5Very high89.2Confident2 Ų256 Ų562%0.02131%0.312CS..  trans63.225.7-172.500000115.4Q23Q23-G97 VanDerWaalsContact CB-O 3.29Å; Q23-G97 WeakPolarHBondContact CB-O 3.3Å; Q23-G97 WeakPolarHBondContact CG-O 3.13Å; Q23-G97 PolarHBondContact N-O 2.91Å; Q23-G97 PolarHBondContact NE2-O 2.76Å; Q23-G97 VanDerWaalsContact NE2-O 3.14Å
98V93.4Very high88Confident26 Ų2655.6 Ų55.616%0.15831%0.31CS..EExtended strand (participates in β ladder)trans-113.5147.8177.8-53.60000112.6V19 R21 V22 L33 M96 I100V19-V98 HydrophobicContact CG1-CB 4.4Å; R21-V98 CarbonylContact O-C 3.57Å; R21-V98 WeakPolarHBondContact O-CA 3.49Å; R21-V98 VanDerWaalsContact O-CB 3.32Å; R21-V98 WeakPolarHBondContact O-CB 3.34Å; V22-V98 HydrophobicContact CB-CG1 4.29Å; V22-V98 HydrophobicContact CG1-CG1 4.13Å; V22-V98 HydrophobicContact CG2-CG1 3.89Å; L33-V98 HydrophobicContact CD1-CG1 4.09Å; M96-V98 VanDerWaalsContact C-N 3.28Å; M96-V98 HydrophobicContact CB-CG1 4.4Å; M96-V98 HydrophobicContact CB-CG2 4.03Å; M96-V98 HydrophobicContact CE-CG2 3.67Å; M96-V98 PolarHBondContact O-N 2.86Å; V98-I100 HydrophobicContact CG2-CG2 3.81Å
99S89.6Confident87.3Confident30 Ų3053.6 Ų53.621%0.2130%0.299CS..EExtended strand (participates in β ladder)trans-94.9131.1163.3-59.50000108.6L20 R21 Y164L20-S99 PolarHBondContact N-O 2.81Å; R21-S99 PolarHBondContact N-O 3.48Å; R21-S99 PolarHBondContact O-N 3.43Å; S99-Y164 WeakPolarHBondContact CB-OH 3.39Å; S99-Y164 PolarHBondContact OG-OH 2.86Å
100I90.4Very high86.8Confident54 Ų5450.1 Ų50.128%0.27728%0.284SS..EExtended strand (participates in β ladder)trans-135.6151.3-175.347.1168.5000112.1Y17 H18 V19 I40 I55 V98Y17-I100 HydrophobicContact CD1-CB 4.19Å; Y17-I100 HydrophobicContact CD1-CD1 3.81Å; Y17-I100 HydrophobicContact CD1-CG1 4.25Å; Y17-I100 HydrophobicContact CE1-CD1 4.43Å; Y17-I100 HydrophobicContact CG-CD1 4.2Å; H18-I100 CarbonylContact O-C 3.41Å; H18-I100 WeakPolarHBondContact O-CA 3.41Å; V19-I100 HydrophobicContact CG2-CG2 4.2Å; I40-I100 HydrophobicContact CD1-CG2 4.42Å; I55-I100 HydrophobicContact CD1-CD1 3.53Å; I55-I100 HydrophobicContact CG1-CD1 4.24Å; I55-I100 HydrophobicContact CG2-CD1 4.49Å; V98-I100 HydrophobicContact CG2-CG2 3.81Å
101R86.4Confident86.4Confident27 Ų2748.6 Ų48.610%0.10228%0.279CS..EExtended strand (participates in β ladder)trans-134.7135.9171.4-166.6-173.496.3-166.613.4110Y17 H18 L20 C103 L143 N144Y17-R101 CarbonylContact C-O 3.56Å; Y17-R101 WeakPolarHBondContact CA-O 3.41Å; H18-R101 WeakPolarHBondContact CB-O 3.43Å; H18-R101 PolarHBondContact N-O 2.88Å; H18-R101 PolarHBondContact O-N 2.9Å; L20-R101 HydrophobicContact CD1-CB 4.1Å; L20-R101 HydrophobicContact CG-CB 4.47Å; R101-C103 PolarHBondContact O-N 3.12Å; R101-L143 VanDerWaalsContact CZ-O 3.26Å; R101-L143 PolarHBondContact NH1-O 3.44Å; R101-L143 PolarHBondContact NH2-O 2.92Å; R101-N144 PolarHBondContact NH2-OD1 3.27Å
102Y89Confident86.3Confident55 Ų5544.8 Ų44.822%0.21624%0.24CC..EExtended strand (participates in β ladder)trans-65.7131.2169.5-179.3-99.5000110.2S15 Y17 E49 D51S15-Y102 WeakPolarHBondContact CB-OH 3.33Å; S15-Y102 PolarHBondContact OG-OH 3.12Å; Y17-Y102 HydrophobicContact CD2-CD2 4.42Å; Y17-Y102 HydrophobicContact CE2-CD2 4.22Å; E49-Y102 PolarHBondContact O-OH 2.81Å; D51-Y102 VanDerWaalsContact CB-CB 3.49Å; D51-Y102 HydrophobicContact CB-CD1 3.85Å; D51-Y102 HydrophobicContact CB-CD2 4.43Å; D51-Y102 HydrophobicContact CB-CG 3.67Å
103C83.3Confident86.4Confident9 Ų943.3 Ų43.36%0.06122%0.224CC..EExtended strand (participates in β ladder)trans-157.8155.4-178.8-164.70000111.3S15 G16 H18 R101S15-C103 WeakPolarHBondContact CA-O 3.23Å; G16-C103 PolarHBondContact N-O 2.79Å; G16-C103 PolarHBondContact O-N 2.82Å; H18-C103 HydrophobicContact CB-CB 4.24Å; R101-C103 PolarHBondContact O-N 3.12Å
104S81.6Confident86.6Confident53 Ų5336.9 Ų36.937%0.37119%0.194SC..EExtended strand (participates in β ladder)trans-83.9122.2163.7-58.40000110.7T14 S15 D106T14-S104 CarbonylContact O-C 3.56Å; T14-S104 WeakPolarHBondContact O-CA 3.42Å; S15-S104 PolarHBondContact OG-OG 2.78Å; S104-D106 VanDerWaalsContact C-N 3.27Å; S104-D106 PolarHBondContact O-N 2.85Å
105F78.7Confident86.9Confident15 Ų1534.8 Ų34.87%0.06617%0.173CC..THydrogen-bonded Turntrans-79.9-7.1179.647-108.1000113.9I9 T14 S15 F39 V41 Y72 R107 A108I9-F105 HydrophobicContact CD1-CD2 4.32Å; I9-F105 HydrophobicContact CD1-CE1 4.36Å; I9-F105 HydrophobicContact CD1-CE2 3.18Å; I9-F105 HydrophobicContact CD1-CZ 3.21Å; T14-F105 VanDerWaalsContact C-CE1 3.5Å; T14-F105 VanDerWaalsContact CA-CE2 3.45Å; T14-F105 VanDerWaalsContact CA-CZ 3.46Å; T14-F105 HydrophobicContact CG2-CE2 4.34Å; T14-F105 WeakPolarHBondContact O-CD1 3.23Å; T14-F105 WeakPolarHBondContact O-CD2 3.34Å; T14-F105 WeakPolarHBondContact O-CE1 3.32Å; T14-F105 WeakPolarHBondContact O-CE2 3.32Å; T14-F105 WeakPolarHBondContact O-CG 3.41Å; T14-F105 WeakPolarHBondContact O-CZ 3.47Å; T14-F105 PolarHBondContact O-N 3.23Å; S15-F105 VanDerWaalsContact C-CE1 3.5Å; S15-F105 WeakPolarHBondContact O-CE1 3.4Å; F39-F105 HydrophobicContact CB-CD1 3.8Å; F39-F105 HydrophobicContact CD1-CB 3.7Å; F39-F105 HydrophobicContact CD1-CD1 4.11Å; F39-F105 HydrophobicContact CD1-CG 4.41Å; F39-F105 HydrophobicContact CD2-CB 3.95Å; F39-F105 HydrophobicContact CE1-CB 3.8Å; F39-F105 HydrophobicContact CE2-CB 4.1Å; F39-F105 HydrophobicContact CG-CB 3.79Å; F39-F105 AromaticContact CG-CD1 3.91Å; F39-F105 HydrophobicContact CG-CD1 3.91Å; F39-F105 HydrophobicContact CG-CG 4.25Å; F39-F105 HydrophobicContact CZ-CB 4.04Å; V41-F105 HydrophobicContact CG2-CE1 4.13Å; Y72-F105 HydrophobicContact CD1-CB 4Å; Y72-F105 HydrophobicContact CD1-CD1 4.11Å; Y72-F105 AromaticContact CD1-CD2 3.74Å; Y72-F105 HydrophobicContact CD1-CD2 3.74Å; Y72-F105 HydrophobicContact CD1-CE2 4.27Å; Y72-F105 AromaticContact CD1-CG 3.66Å; Y72-F105 HydrophobicContact CD1-CG 3.66Å; Y72-F105 HydrophobicContact CE1-CB 4.06Å; Y72-F105 AromaticContact CE1-CD2 3.71Å; Y72-F105 HydrophobicContact CE1-CD2 3.71Å; Y72-F105 HydrophobicContact CE1-CE2 4.43Å; Y72-F105 AromaticContact CE1-CG 3.95Å; Y72-F105 HydrophobicContact CE1-CG 3.95Å; Y72-F105 HydrophobicContact CG-CD2 4.42Å; F105-R107 PolarHBondContact O-N 3.05Å; F105-R107 VanDerWaalsContact O-N 3.12Å; F105-A108 HydrophobicContact CB-CB 4.38Å; F105-A108 PolarHBondContact O-N 2.82Å
106D76.7Confident87Confident106 Ų10635.3 Ų35.357%0.56718%0.176SC*.THydrogen-bonded Turntrans-52.6-27.7168.2-167.459.1000112.6T14 S104T14-D106 HydrophobicContact CG2-CB 4.27Å; S104-D106 VanDerWaalsContact C-N 3.27Å; S104-D106 PolarHBondContact O-N 2.85Å
107R72.4Confident87Confident156 Ų15635.6 Ų35.659%0.58918%0.181SC*.SBendtrans-133.111.4177-59.1-171.6-167.2175.22115.5F105 N109 E110 N111F105-R107 PolarHBondContact O-N 3.05Å; F105-R107 VanDerWaalsContact O-N 3.12Å; R107-N109 PolarHBondContact O-N 2.86Å; R107-E110 HydrophobicContact CB-CB 4.43Å; R107-E110 HydrophobicContact CB-CG 3.89Å; R107-E110 HydrophobicContact CG-CG 4.39Å; R107-E110 WeakPolarHBondContact O-CA 3.38Å; R107-E110 WeakPolarHBondContact O-CB 3.45Å; R107-E110 WeakPolarHBondContact O-CG 3.39Å; R107-E110 PolarHBondContact O-N 2.82Å; R107-N111 PolarHBondContact O-N 2.9Å
108A71.4Confident87.2Confident2 Ų237.1 Ų37.12%0.01719%0.19CC..THydrogen-bonded Turntrans-70.3-14.7-175.900000113.9F39 F105 E110F39-A108 HydrophobicContact CE1-CB 3.39Å; F39-A108 HydrophobicContact CE2-CB 4.42Å; F39-A108 HydrophobicContact CZ-CB 3.27Å; F105-A108 HydrophobicContact CB-CB 4.38Å; F105-A108 PolarHBondContact O-N 2.82Å; A108-E110 VanDerWaalsContact C-N 3.33Å
109N79.1Confident87.3Confident56 Ų5640 Ų4030%0.29920%0.201SC..THydrogen-bonded Turntrans-82.7-5.9167.468.5-22.7000113.7R107 R201R107-N109 PolarHBondContact O-N 2.86Å; N109-R201 VanDerWaalsContact O-CD 3.23Å; N109-R201 WeakPolarHBondContact O-CD 3.25Å; N109-R201 VanDerWaalsContact O-CG 3.31Å; N109-R201 WeakPolarHBondContact O-CG 3.21Å
110E82.4Confident87.7Confident57 Ų5743.5 Ų43.527%0.26623%0.226SC..THydrogen-bonded Turntrans-93.4-33.1176.6-38.1-152.3122.400111.5R107 A108 V112 Y196 R201R107-E110 HydrophobicContact CB-CB 4.43Å; R107-E110 HydrophobicContact CB-CG 3.89Å; R107-E110 HydrophobicContact CG-CG 4.39Å; R107-E110 WeakPolarHBondContact O-CA 3.38Å; R107-E110 WeakPolarHBondContact O-CB 3.45Å; R107-E110 WeakPolarHBondContact O-CG 3.39Å; R107-E110 PolarHBondContact O-N 2.82Å; A108-E110 VanDerWaalsContact C-N 3.33Å; E110-V112 PolarHBondContact O-N 2.85Å; E110-Y196 WeakPolarHBondContact O-CE2 3.35Å; E110-Y196 VanDerWaalsContact O-CZ 3.27Å; E110-Y196 PolarHBondContact O-OH 2.79Å; E110-R201 IonicContact OE1-CZ 2.93Å; E110-R201 IonicContact OE1-NH1 3.48Å; E110-R201 PolarHBondContact OE1-NH1 3.24Å; E110-R201 IonicContact OE1-NH2 2.64Å; E110-R201 PolarHBondContact OE1-NH2 2.95Å
111N85.6Confident87.9Confident18 Ų1849 Ų4910%0.09625%0.248CC..SBendtrans-7960.2-176.8-66.52.2000111.7R107 W113 N144R107-N111 PolarHBondContact O-N 2.9Å; N111-W113 HydrophobicContact CB-CH2 4.27Å; N111-W113 HydrophobicContact CB-CZ3 4.47Å; N111-W113 VanDerWaalsContact O-CZ3 3.28Å; N111-W113 WeakPolarHBondContact O-CZ3 3.26Å; N111-N144 PolarHBondContact ND2-O 3.49Å; N111-N144 PolarHBondContact OD1-O 2.85Å
112V90.5Very high88.4Confident1 Ų147.7 Ų47.71%0.00624%0.243CC..  trans-137.2133.8-176.7-175.50000109.5F36 E110 Y135 I136 I137 Y196 I202F36-V112 HydrophobicContact CE2-CG2 3.92Å; F36-V112 HydrophobicContact CZ-CG2 3.59Å; E110-V112 PolarHBondContact O-N 2.85Å; V112-Y135 HydrophobicContact CG1-CD1 3.81Å; V112-Y135 HydrophobicContact CG1-CG 4.24Å; V112-I136 WeakPolarHBondContact CA-O 3.01Å; V112-I137 HydrophobicContact CG1-CG2 4.38Å; V112-Y196 VanDerWaalsContact O-CD2 3.3Å; V112-Y196 WeakPolarHBondContact O-CD2 3.29Å; V112-I202 HydrophobicContact CG1-CD1 4.13Å; V112-I202 HydrophobicContact CG1-CG1 4.19Å
113W94.9Very high88.8Confident1 Ų145.5 Ų45.50%0.00424%0.236CC..EExtended strand (participates in β ladder)trans-115.1109179.3-61.6-100.5000109.3N111 I136 L143 N145 R146 F149 I194 Y196N111-W113 HydrophobicContact CB-CH2 4.27Å; N111-W113 HydrophobicContact CB-CZ3 4.47Å; N111-W113 VanDerWaalsContact O-CZ3 3.28Å; N111-W113 WeakPolarHBondContact O-CZ3 3.26Å; W113-I136 HydrophobicContact CB-CB 4.23Å; W113-I136 PolarHBondContact N-O 3.35Å; W113-I136 PolarHBondContact O-N 3.23Å; W113-L143 HydrophobicContact CH2-CB 3.75Å; W113-L143 HydrophobicContact CH2-CD1 4.31Å; W113-L143 HydrophobicContact CZ3-CB 4.21Å; W113-L143 HydrophobicContact CZ3-CD1 4.18Å; W113-N145 WeakPolarHBondContact CZ2-O 3.12Å; W113-R146 PolarHBondContact NE1-O 2.85Å; W113-F149 AromaticContact CD1-CD1 3.74Å; W113-F149 AromaticContact CD1-CG 3.96Å; W113-F149 HydrophobicContact CD2-CB 3.89Å; W113-F149 HydrophobicContact CD2-CG 4.09Å; W113-F149 HydrophobicContact CG-CB 4.24Å; W113-F149 HydrophobicContact CG-CD1 4.08Å; W113-F149 HydrophobicContact CG-CG 4.07Å; W113-F149 HydrophobicContact CH2-CB 4.44Å; W113-F149 HydrophobicContact CZ2-CB 3.71Å; W113-F149 AromaticContact NE1-CG 3.96Å; W113-I194 HydrophobicContact CB-CG2 3.75Å; W113-I194 HydrophobicContact CG-CG2 4.25Å; W113-Y196 AromaticContact CD1-CD2 3.88Å; W113-Y196 HydrophobicContact CD2-CD2 4.41Å; W113-Y196 HydrophobicContact CG-CD2 4.29Å; W113-Y196 HydrophobicContact CZ2-CE2 4.21Å; W113-Y196 AromaticContact NE1-CD2 3.7Å
114H96.4Very high89.5Confident29 Ų2945 Ų4513%0.13423%0.233CC..EExtended strand (participates in β ladder)trans-77.8122.6-178.3-175-173.6000109.7L116 Y132 T133 Y135 G195 H200H114-L116 PolarHBondContact O-N 3.19Å; H114-Y132 WeakPolarHBondContact NE2-CA 3.4Å; H114-Y132 PolarHBondContact NE2-O 2.94Å; H114-T133 PolarHBondContact NE2-N 3.4Å; H114-Y135 HydrophobicContact CB-CD1 3.91Å; H114-Y135 HydrophobicContact CB-CE1 3.88Å; H114-Y135 AromaticContact CD2-CD1 4Å; H114-Y135 AromaticContact CD2-CE1 3.61Å; H114-Y135 AromaticContact CD2-CZ 3.69Å; H114-Y135 AromaticContact CG-CE1 3.56Å; H114-Y135 AromaticContact ND1-CE1 3.91Å; H114-Y135 AromaticContact NE2-CE2 3.94Å; H114-Y135 AromaticContact NE2-CZ 3.68Å; H114-G195 PolarHBondContact N-O 3.18Å; H114-G195 PolarHBondContact O-N 3.19Å; H114-H200 HydrophobicContact CB-CB 3.72Å; H114-H200 AromaticContact CG-ND1 3.77Å; H114-H200 AromaticContact ND1-CG 3.96Å; H114-H200 AromaticContact ND1-ND1 3.06Å; H114-H200 PolarHBondContact ND1-ND1 3.1Å
115V97.7Very high90.3Very high0 Ų046 Ų460%023%0.233CC..EExtended strand (participates in β ladder)trans-73.5121173.5-177.10000108.6V118 L129 Y132 D134 I136 I194V115-V118 HydrophobicContact CG1-CG2 3.55Å; V115-L129 HydrophobicContact CG1-CB 4.28Å; V115-L129 HydrophobicContact CG2-CD1 4.29Å; V115-L129 HydrophobicContact CG2-CD2 4.38Å; V115-Y132 VanDerWaalsContact O-CA 3.3Å; V115-Y132 WeakPolarHBondContact O-CA 3.5Å; V115-Y132 PolarHBondContact O-N 3.43Å; V115-D134 HydrophobicContact CB-CB 4.03Å; V115-D134 WeakPolarHBondContact CB-O 3.22Å; V115-D134 HydrophobicContact CG2-CB 3.79Å; V115-D134 PolarHBondContact N-O 2.92Å; V115-I136 HydrophobicContact CG2-CD1 4.11Å; V115-I136 HydrophobicContact CG2-CG1 4.16Å; V115-I194 HydrophobicContact CG2-CD1 4.45Å
116L97.2Very high91.2Very high35 Ų3551.7 Ų51.718%0.18326%0.264CS..EExtended strand (participates in β ladder)trans-102.2-122-178.9-59.5178.9000110H114 P131 Y132 D193H114-L116 PolarHBondContact O-N 3.19Å; L116-P131 WeakPolarHBondContact O-CA 3.46Å; L116-P131 WeakPolarHBondContact O-CB 3.3Å; L116-Y132 HydrophobicContact CB-CD1 4.44Å; L116-Y132 HydrophobicContact CB-CE1 4.1Å; L116-Y132 HydrophobicContact CD2-CD1 4Å; L116-Y132 HydrophobicContact CD2-CE1 4.28Å; L116-D193 HydrophobicContact CB-CB 3.75Å; L116-D193 PolarHBondContact N-O 3.28Å
117G96Very high92.2Very high16 Ų1647.8 Ų47.817%0.16525%0.246CC..EExtended strand (participates in β ladder)trans-62.3141.1174.300000111.5C192 D193G117-C192 CarbonylContact O-C 3.52Å; G117-C192 WeakPolarHBondContact O-CA 3.42Å; G117-C192 VanDerWaalsContact O-CB 3.26Å; G117-C192 WeakPolarHBondContact O-CB 3.48Å; G117-D193 PolarHBondContact O-N 3.19Å
118V97.8Very high93.3Very high34 Ų3441.5 Ų41.521%0.20623%0.231CC..EExtended strand (participates in β ladder)trans-127.3122.3176.4-178.60000108.5V115 A124 N125 P131 C192V115-V118 HydrophobicContact CG1-CG2 3.55Å; V118-A124 HydrophobicContact CG1-CB 3.98Å; V118-N125 HydrophobicContact CG1-CB 3.81Å; V118-P131 HydrophobicContact CG2-CB 4.08Å; V118-C192 HydrophobicContact CB-CB 4.34Å; V118-C192 HydrophobicContact CG1-CB 4.42Å; V118-C192 HydrophobicContact CG2-CB 3.91Å
119E97.3Very high94.6Very high85 Ų8541.8 Ų41.840%0.39723%0.232SC..  trans-74.1143-179.7-73.9-162.3-12700112.1K121 S122 N125 W184 G191E119-K121 PolarHBondContact O-N 3.11Å; E119-S122 WeakPolarHBondContact O-CB 3.41Å; E119-S122 PolarHBondContact O-N 2.91Å; E119-S122 PolarHBondContact O-OG 3.38Å; E119-N125 VanDerWaalsContact O-CB 3.31Å; E119-N125 WeakPolarHBondContact O-CB 3.46Å; E119-W184 HydrophobicContact CB-CH2 3.7Å; E119-W184 HydrophobicContact CB-CZ3 4.17Å; E119-W184 HydrophobicContact CG-CH2 4.21Å; E119-G191 PolarHBondContact N-O 2.91Å
120S96.2Very high95.5Very high105 Ų10544.2 Ų44.273%0.73424%0.24SC*.THydrogen-bonded Turntrans-65.7130.4179.6-73.20000111.6S122S120-S122 PolarHBondContact O-N 2.64Å
121K95.8Very high96.2Very high169 Ų16944.3 Ų44.374%0.73525%0.245SC*.THydrogen-bonded Turntrans688.1-174.8-47.5173.8-177.2172.90115.4E119 N125E119-K121 PolarHBondContact O-N 3.11Å; K121-N125 PolarHBondContact N-ND2 3.38Å
122S97.5Very high96.7Very high0 Ų049.3 Ų49.30%026%0.264CS..SBendtrans-66.7162173.575.50000113.1E119 S120 A124 N125 L126 W184 L190 G191E119-S122 WeakPolarHBondContact O-CB 3.41Å; E119-S122 PolarHBondContact O-N 2.91Å; E119-S122 PolarHBondContact O-OG 3.38Å; S120-S122 PolarHBondContact O-N 2.64Å; S122-A124 PolarHBondContact O-N 2.98Å; S122-A124 PolarHBondContact OG-N 2.86Å; S122-N125 PolarHBondContact O-N 2.68Å; S122-N125 VanDerWaalsContact O-N 3.08Å; S122-N125 PolarHBondContact OG-N 3.16Å; S122-N125 VanDerWaalsContact OG-N 3.15Å; S122-L126 WeakPolarHBondContact O-CB 3.37Å; S122-L126 VanDerWaalsContact O-CG 3.31Å; S122-L126 WeakPolarHBondContact O-CG 3.4Å; S122-L126 PolarHBondContact O-N 2.82Å; S122-W184 VanDerWaalsContact CA-CE3 3.5Å; S122-W184 VanDerWaalsContact CB-CZ3 3.45Å; S122-L190 VanDerWaalsContact CB-O 3.29Å; S122-L190 WeakPolarHBondContact CB-O 3.45Å; S122-L190 PolarHBondContact OG-O 2.87Å; S122-G191 WeakPolarHBondContact CB-O 3.39Å; S122-G191 PolarHBondContact OG-O 2.98Å
123P97.6Very high96.9Very high8 Ų850.2 Ų50.25%0.05227%0.269CS..Hα-helixtrans-47.5-42.8168.3-33.138.6000114.1L126 A127 L178 K179 D181 W184 L190P123-L126 PolarHBondContact O-N 3.43Å; P123-A127 WeakPolarHBondContact O-CB 3.39Å; P123-A127 PolarHBondContact O-N 2.81Å; P123-L178 HydrophobicContact CB-CD1 4.23Å; P123-L178 WeakPolarHBondContact O-CD1 3.39Å; P123-K179 WeakPolarHBondContact CB-O 3.04Å; P123-D181 HydrophobicContact CG-CB 3.88Å; P123-W184 HydrophobicContact CG-CB 4.22Å; P123-W184 HydrophobicContact CG-CG 4.09Å; P123-L190 WeakPolarHBondContact CD-O 3.41Å
124A97.9Very high97.1Very high0 Ų050.2 Ų50.20%027%0.269CS..Hα-helixtrans-64.1-43.3176.500000113V118 S122 A127 G128 L129 L190 C192V118-A124 HydrophobicContact CG1-CB 3.98Å; S122-A124 PolarHBondContact O-N 2.98Å; S122-A124 PolarHBondContact OG-N 2.86Å; A124-A127 PolarHBondContact O-N 3.36Å; A124-G128 PolarHBondContact O-N 2.74Å; A124-L129 HydrophobicContact CB-CD1 3.93Å; A124-L129 WeakPolarHBondContact O-CB 3.33Å; A124-L129 PolarHBondContact O-N 2.82Å; A124-L190 VanDerWaalsContact CB-O 3.31Å; A124-L190 WeakPolarHBondContact CB-O 3.05Å; A124-L190 PolarHBondContact N-O 2.64Å; A124-C192 HydrophobicContact CB-CB 3.65Å; A124-C192 VanDerWaalsContact CB-SG 3.54Å
125N97.6Very high97Very high72 Ų7249.3 Ų49.339%0.38526%0.264SS..Hα-helixtrans-65.6-40.1174.4170.787000112.2V118 E119 K121 S122 G128V118-N125 HydrophobicContact CG1-CB 3.81Å; E119-N125 VanDerWaalsContact O-CB 3.31Å; E119-N125 WeakPolarHBondContact O-CB 3.46Å; K121-N125 PolarHBondContact N-ND2 3.38Å; S122-N125 PolarHBondContact O-N 2.68Å; S122-N125 VanDerWaalsContact O-N 3.08Å; S122-N125 PolarHBondContact OG-N 3.16Å; S122-N125 VanDerWaalsContact OG-N 3.15Å; N125-G128 PolarHBondContact O-N 3.02Å; N125-G128 VanDerWaalsContact O-N 3.08Å
126L97.3Very high96.8Very high135 Ų13549.3 Ų49.371%0.70726%0.264SS*.Hα-helixtrans-68.3-33.8178.4-69.6171.5000112.3S122 P123 G128S122-L126 WeakPolarHBondContact O-CB 3.37Å; S122-L126 VanDerWaalsContact O-CG 3.31Å; S122-L126 WeakPolarHBondContact O-CG 3.4Å; S122-L126 PolarHBondContact O-N 2.82Å; P123-L126 PolarHBondContact O-N 3.43Å; L126-G128 PolarHBondContact O-N 2.74Å
127A97.2Very high96.5Very high24 Ų2447.8 Ų47.820%0.19826%0.256CS..THydrogen-bonded Turntrans-72-11.4170.500000113.3P123 A124 V176 H177 L178P123-A127 WeakPolarHBondContact O-CB 3.39Å; P123-A127 PolarHBondContact O-N 2.81Å; A124-A127 PolarHBondContact O-N 3.36Å; A127-V176 HydrophobicContact CB-CG1 3.72Å; A127-V176 WeakPolarHBondContact O-CG1 3.43Å; A127-H177 WeakPolarHBondContact CB-O 3.3Å; A127-L178 HydrophobicContact CB-CB 4.17Å; A127-L178 HydrophobicContact CB-CD1 3.61Å
128G96.8Very high96.2Very high25 Ų2547 Ų4726%0.25825%0.249SC..THydrogen-bonded Turntrans78.626.5178.900000114.5A124 N125 L126 R174A124-G128 PolarHBondContact O-N 2.74Å; N125-G128 PolarHBondContact O-N 3.02Å; N125-G128 VanDerWaalsContact O-N 3.08Å; L126-G128 PolarHBondContact O-N 2.74Å; G128-R174 PolarHBondContact O-NH2 3.15Å
129L97.7Very high95.8Very high7 Ų745.7 Ų45.74%0.03724%0.241CC..  trans-64.9145.3168.7-66.6177.5000110.8V115 A124 D134 V165 V176 L178V115-L129 HydrophobicContact CG1-CB 4.28Å; V115-L129 HydrophobicContact CG2-CD1 4.29Å; V115-L129 HydrophobicContact CG2-CD2 4.38Å; A124-L129 HydrophobicContact CB-CD1 3.93Å; A124-L129 WeakPolarHBondContact O-CB 3.33Å; A124-L129 PolarHBondContact O-N 2.82Å; L129-D134 VanDerWaalsContact CA-OD2 3.3Å; L129-D134 WeakPolarHBondContact CA-OD2 3.45Å; L129-V165 HydrophobicContact CD2-CG1 4.28Å; L129-V165 HydrophobicContact CD2-CG2 4Å; L129-V176 HydrophobicContact CD2-CB 4.38Å; L129-V176 HydrophobicContact CD2-CG1 3.89Å; L129-V176 HydrophobicContact CD2-CG2 4.17Å; L129-V176 HydrophobicContact CG-CG1 4.24Å; L129-L178 HydrophobicContact CD1-CD2 4.45Å
130K97.5Very high95.3Very high108 Ų10846.3 Ų46.347%0.4725%0.247SC..  trans-111.9121.9-174.9-57.1-57.3-179.8-174.20110.7T133 D134K130-T133 VanDerWaalsContact CB-OG1 3.25Å; K130-T133 WeakPolarHBondContact CB-OG1 3.22Å; K130-D134 HydrophobicContact CB-CB 4.49Å; K130-D134 PolarHBondContact N-OD2 2.81Å; K130-D134 WeakPolarHBondContact O-CB 3.3Å; K130-D134 PolarHBondContact O-N 2.88Å; K130-D134 VanDerWaalsContact O-N 3.16Å
131P97.1Very high94.7Very high58 Ų5844 Ų4438%0.37723%0.232SC..THydrogen-bonded Turntrans-63.4142.4-177.627.9-35.7000111.2L116 V118 T133L116-P131 WeakPolarHBondContact O-CA 3.46Å; L116-P131 WeakPolarHBondContact O-CB 3.3Å; V118-P131 HydrophobicContact CG2-CB 4.08Å; P131-T133 PolarHBondContact O-N 2.78Å; P131-T133 PolarHBondContact O-OG1 3.43Å
132Y96.3Very high94Very high124 Ų12440 Ų4049%0.48622%0.221SC..THydrogen-bonded Turntrans60-3.7177.1-46.7-68.4000117H114 V115 L116H114-Y132 WeakPolarHBondContact NE2-CA 3.4Å; H114-Y132 PolarHBondContact NE2-O 2.94Å; V115-Y132 VanDerWaalsContact O-CA 3.3Å; V115-Y132 WeakPolarHBondContact O-CA 3.5Å; V115-Y132 PolarHBondContact O-N 3.43Å; L116-Y132 HydrophobicContact CB-CD1 4.44Å; L116-Y132 HydrophobicContact CB-CE1 4.1Å; L116-Y132 HydrophobicContact CD2-CD1 4Å; L116-Y132 HydrophobicContact CD2-CE1 4.28Å
133T96.3Very high93.4Very high20 Ų2040 Ų4012%0.12322%0.221CC..THydrogen-bonded Turntrans-123.7-25.7-172.552.30000112.9H114 K130 P131 Y135 N167 S168 E169H114-T133 PolarHBondContact NE2-N 3.4Å; K130-T133 VanDerWaalsContact CB-OG1 3.25Å; K130-T133 WeakPolarHBondContact CB-OG1 3.22Å; P131-T133 PolarHBondContact O-N 2.78Å; P131-T133 PolarHBondContact O-OG1 3.43Å; T133-Y135 WeakPolarHBondContact O-CD2 3.46Å; T133-N167 WeakPolarHBondContact O-CA 3.36Å; T133-N167 PolarHBondContact OG1-ND2 3.47Å; T133-S168 WeakPolarHBondContact CA-OG 3.31Å; T133-S168 PolarHBondContact O-N 2.94Å; T133-S168 PolarHBondContact O-OG 3.27Å; T133-E169 HydrophobicContact CG2-CG 3.67Å
134D97.2Very high92.5Very high0 Ų043.3 Ų43.30%024%0.238CC..EExtended strand (participates in β ladder)trans-85.4138.8171.5-80.3-9000112.8V115 L129 K130 V165 Y166 N167 R174V115-D134 HydrophobicContact CB-CB 4.03Å; V115-D134 WeakPolarHBondContact CB-O 3.22Å; V115-D134 HydrophobicContact CG2-CB 3.79Å; V115-D134 PolarHBondContact N-O 2.92Å; L129-D134 VanDerWaalsContact CA-OD2 3.3Å; L129-D134 WeakPolarHBondContact CA-OD2 3.45Å; K130-D134 HydrophobicContact CB-CB 4.49Å; K130-D134 PolarHBondContact N-OD2 2.81Å; K130-D134 WeakPolarHBondContact O-CB 3.3Å; K130-D134 PolarHBondContact O-N 2.88Å; K130-D134 VanDerWaalsContact O-N 3.16Å; D134-V165 HydrophobicContact CB-CG1 3.57Å; D134-V165 VanDerWaalsContact CG-CG1 3.46Å; D134-Y166 WeakPolarHBondContact CA-O 2.94Å; D134-N167 WeakPolarHBondContact OD1-CB 3.31Å; D134-N167 PolarHBondContact OD1-ND2 3.06Å; D134-R174 IonicContact OD1-CZ 3.45Å; D134-R174 IonicContact OD1-NH1 3.69Å; D134-R174 PolarHBondContact OD1-NH1 3.29Å; D134-R174 IonicContact OD1-NH2 3.64Å; D134-R174 PolarHBondContact OD1-NH2 2.98Å; D134-R174 IonicContact OD2-CZ 2.79Å; D134-R174 IonicContact OD2-NH1 2.8Å; D134-R174 PolarHBondContact OD2-NH1 3.39Å; D134-R174 IonicContact OD2-NH2 2.72Å; D134-R174 PolarHBondContact OD2-NH2 2.87Å
135Y95Very high91.8Very high10 Ų1048 Ų484%0.03926%0.263CS..EExtended strand (participates in β ladder)trans-127.1114.3174.2-65.7-97.7000107.6V112 H114 T133 I137 V165 Y166 H200 R201 I202V112-Y135 HydrophobicContact CG1-CD1 3.81Å; V112-Y135 HydrophobicContact CG1-CG 4.24Å; H114-Y135 HydrophobicContact CB-CD1 3.91Å; H114-Y135 HydrophobicContact CB-CE1 3.88Å; H114-Y135 AromaticContact CD2-CD1 4Å; H114-Y135 AromaticContact CD2-CE1 3.61Å; H114-Y135 AromaticContact CD2-CZ 3.69Å; H114-Y135 AromaticContact CG-CE1 3.56Å; H114-Y135 AromaticContact ND1-CE1 3.91Å; H114-Y135 AromaticContact NE2-CE2 3.94Å; H114-Y135 AromaticContact NE2-CZ 3.68Å; T133-Y135 WeakPolarHBondContact O-CD2 3.46Å; Y135-I137 PolarHBondContact O-N 3.18Å; Y135-V165 CarbonylContact O-C 3.41Å; Y135-V165 WeakPolarHBondContact O-CA 3.46Å; Y135-Y166 AromaticContact CD2-CD1 3.95Å; Y135-Y166 HydrophobicContact CD2-CD1 3.95Å; Y135-Y166 HydrophobicContact CD2-CE1 4.37Å; Y135-Y166 HydrophobicContact CG-CD1 4.43Å; Y135-Y166 PolarHBondContact N-O 3.42Å; Y135-Y166 PolarHBondContact O-N 2.88Å; Y135-H200 WeakPolarHBondContact CE1-O 3.41Å; Y135-R201 WeakPolarHBondContact CE1-O 3.39Å; Y135-I202 HydrophobicContact CD1-CG1 3.66Å; Y135-I202 HydrophobicContact CD2-CG1 3.9Å; Y135-I202 HydrophobicContact CE1-CG1 4.24Å; Y135-I202 HydrophobicContact CE2-CG1 4.47Å; Y135-I202 HydrophobicContact CG-CD1 4.2Å; Y135-I202 HydrophobicContact CG-CG1 3.45Å; Y135-I202 VanDerWaalsContact CG-CG1 3.45Å
136I94.4Very high91.2Very high0 Ų050.5 Ų50.50%027%0.267CS..EExtended strand (participates in β ladder)trans-73.4124173-58.2161.4000106.9V112 W113 V115 F149 L163 V165 I194V112-I136 WeakPolarHBondContact CA-O 3.01Å; W113-I136 HydrophobicContact CB-CB 4.23Å; W113-I136 PolarHBondContact N-O 3.35Å; W113-I136 PolarHBondContact O-N 3.23Å; V115-I136 HydrophobicContact CG2-CD1 4.11Å; V115-I136 HydrophobicContact CG2-CG1 4.16Å; I136-F149 HydrophobicContact CD1-CE2 3.84Å; I136-F149 HydrophobicContact CD1-CZ 3.63Å; I136-F149 HydrophobicContact CG2-CD2 4.42Å; I136-F149 HydrophobicContact CG2-CE2 4.09Å; I136-L163 HydrophobicContact CD1-CD1 3.9Å; I136-L163 HydrophobicContact CG1-CD1 4.17Å; I136-L163 HydrophobicContact CG2-CB 4.45Å; I136-L163 HydrophobicContact CG2-CD1 4.21Å; I136-L163 HydrophobicContact CG2-CD2 4.22Å; I136-V165 HydrophobicContact CG1-CG2 4.17Å; I136-I194 HydrophobicContact CD1-CD1 4.28Å
137I90.3Very high90.9Very high3 Ų347.2 Ų47.22%0.01525%0.25CS..EExtended strand (participates in β ladder)trans-116.6-5.4-170.751.4165.3000112.9F36 V112 Y135 Y164 C173 I202F36-I137 HydrophobicContact CB-CD1 3.72Å; F36-I137 HydrophobicContact CB-CG2 4.43Å; F36-I137 HydrophobicContact CD1-CG2 4.38Å; F36-I137 HydrophobicContact CD2-CB 3.52Å; F36-I137 HydrophobicContact CD2-CD1 4.1Å; F36-I137 HydrophobicContact CD2-CG1 4.39Å; F36-I137 HydrophobicContact CD2-CG2 3.36Å; F36-I137 HydrophobicContact CE2-CB 3.93Å; F36-I137 HydrophobicContact CE2-CG2 3.61Å; F36-I137 HydrophobicContact CG-CB 4.26Å; F36-I137 HydrophobicContact CG-CD1 4.21Å; F36-I137 HydrophobicContact CG-CG2 3.78Å; F36-I137 HydrophobicContact CZ-CG2 4.24Å; V112-I137 HydrophobicContact CG1-CG2 4.38Å; Y135-I137 PolarHBondContact O-N 3.18Å; I137-Y164 VanDerWaalsContact CG1-C 3.47Å; I137-Y164 WeakPolarHBondContact CG1-O 3.47Å; I137-Y164 PolarHBondContact N-O 2.88Å; I137-C173 HydrophobicContact CD1-CB 4.23Å; I137-I202 HydrophobicContact CG2-CD1 3.66Å
138G89.7Confident90.6Very high0 Ų047.4 Ų47.40%025%0.248CC..EExtended strand (participates in β ladder)trans169.1176.8-179.100000111.9Y164G138-Y164 PolarHBondContact O-N 2.87Å
139A90.2Very high90.4Very high7 Ų746.2 Ų46.26%0.05824%0.236CC..EExtended strand (participates in β ladder)trans-141.9-177.4176.600000110.7S141 L143 L152 Q162 L163A139-S141 PolarHBondContact O-N 2.91Å; A139-L143 HydrophobicContact CB-CD1 3.84Å; A139-L143 HydrophobicContact CB-CG 4.4Å; A139-L152 HydrophobicContact CB-CD2 3.55Å; A139-Q162 CarbonylContact C-O 3.54Å; A139-Q162 VanDerWaalsContact CA-O 3.22Å; A139-Q162 WeakPolarHBondContact CA-O 3.31Å; A139-L163 HydrophobicContact CB-CD2 3.79Å
140N85.6Confident90.2Very high97 Ų9749.7 Ų49.752%0.51925%0.251SS..SBendtrans-69.4-2.1162.560.8-25000114Q162N140-Q162 HydrophobicContact CB-CB 4.15Å; N140-Q162 PolarHBondContact N-O 2.88Å; N140-Q162 PolarHBondContact OD1-N 2.82Å; N140-Q162 PolarHBondContact OD1-O 1.97Å
141S84.9Confident90Very high58 Ų5850.6 Ų50.641%0.40626%0.257SS..SBendtrans-115165.4169-165.70000111.6A139A139-S141 PolarHBondContact O-N 2.91Å
142V80.2Confident89.9Confident83 Ų8348.7 Ų48.750%0.50324%0.243SC..  trans-78122.8179-1790000109.8N144V142-N144 VanDerWaalsContact CG1-ND2 3.31Å; V142-N144 WeakPolarHBondContact CG1-ND2 3.19Å
143L83.8Confident89.8Confident2 Ų243.1 Ų43.11%0.0122%0.222CC..  trans-123.7100.2178.9-59.1-179.8000109.6R101 W113 A139 D148 F149 L152R101-L143 VanDerWaalsContact CZ-O 3.26Å; R101-L143 PolarHBondContact NH1-O 3.44Å; R101-L143 PolarHBondContact NH2-O 2.92Å; W113-L143 HydrophobicContact CH2-CB 3.75Å; W113-L143 HydrophobicContact CH2-CD1 4.31Å; W113-L143 HydrophobicContact CZ3-CB 4.21Å; W113-L143 HydrophobicContact CZ3-CD1 4.18Å; A139-L143 HydrophobicContact CB-CD1 3.84Å; A139-L143 HydrophobicContact CB-CG 4.4Å; L143-D148 HydrophobicContact CD2-CB 3.82Å; L143-D148 WeakPolarHBondContact CD2-O 3.14Å; L143-F149 HydrophobicContact CD1-CB 4.41Å; L143-F149 HydrophobicContact CD1-CD2 4.19Å; L143-F149 HydrophobicContact CD2-CB 4.42Å; L143-L152 HydrophobicContact CD1-CD2 4.46Å; L143-L152 HydrophobicContact CD2-CB 4.26Å; L143-L152 HydrophobicContact CD2-CD2 4.08Å
144N79.3Confident89.8Confident76 Ų7647.7 Ų47.741%0.40625%0.246SC..  trans-109.7-30.1-172.9-75-30.7000114R101 N111 V142 D148R101-N144 PolarHBondContact NH2-OD1 3.27Å; N111-N144 PolarHBondContact ND2-O 3.49Å; N111-N144 PolarHBondContact OD1-O 2.85Å; V142-N144 VanDerWaalsContact CG1-ND2 3.31Å; V142-N144 WeakPolarHBondContact CG1-ND2 3.19Å; N144-D148 WeakPolarHBondContact CA-OD2 3.47Å; N144-D148 PolarHBondContact N-OD2 3.15Å
145N83.5Confident89.6Confident99 Ų9952.1 Ų52.153%0.52928%0.277SS..SBendtrans-120.6165.6174.7-32.5-87.3000110.4W113 D147 D148W113-N145 WeakPolarHBondContact CZ2-O 3.12Å; N145-D147 PolarHBondContact O-N 2.82Å; N145-D147 VanDerWaalsContact O-N 3.17Å; N145-D148 WeakPolarHBondContact CB-OD1 3.31Å; N145-D148 VanDerWaalsContact N-CG 3.33Å; N145-D148 PolarHBondContact N-OD1 2.84Å; N145-D148 PolarHBondContact N-OD2 3.18Å; N145-D148 PolarHBondContact ND2-OD1 3.24Å; N145-D148 PolarHBondContact ND2-OD2 3.43Å; N145-D148 WeakPolarHBondContact O-CB 3.46Å; N145-D148 PolarHBondContact O-N 3Å
146R85.3Confident89.6Confident124 Ų12452.4 Ų52.447%0.46828%0.28SS..THydrogen-bonded Turntrans-46.5-44.3176.4179.8-173.668.9-162.6-10.8113.5W113 F150 Y196W113-R146 PolarHBondContact NE1-O 2.85Å; R146-F150 HydrophobicContact CG-CE2 4.48Å; R146-Y196 HydrophobicContact CB-CD1 3.9Å; R146-Y196 HydrophobicContact CB-CD2 4.2Å; R146-Y196 HydrophobicContact CB-CE1 3.61Å; R146-Y196 HydrophobicContact CB-CE2 3.89Å; R146-Y196 HydrophobicContact CB-CG 4.2Å; R146-Y196 HydrophobicContact CG-CD1 3.53Å; R146-Y196 HydrophobicContact CG-CD2 3.87Å; R146-Y196 HydrophobicContact CG-CE1 3.82Å; R146-Y196 HydrophobicContact CG-CE2 4.1Å; R146-Y196 HydrophobicContact CG-CG 3.57Å
147D90.7Very high89.7Confident67 Ų6755 Ų5536%0.35829%0.294SS..THydrogen-bonded Turntrans-83.3-28-164.1-59-47.5000111.9N145 F149 F150 E151N145-D147 PolarHBondContact O-N 2.82Å; N145-D147 VanDerWaalsContact O-N 3.17Å; D147-F149 PolarHBondContact O-N 3.12Å; D147-F150 PolarHBondContact O-N 3.41Å; D147-E151 PolarHBondContact O-N 3.39Å
148D90.9Very high89.9Confident27 Ų2756.9 Ų56.914%0.14431%0.313CS..Hα-helixtrans-49.7-34.8176.3-51.717.1000113.4L143 N144 N145 L152L143-D148 HydrophobicContact CD2-CB 3.82Å; L143-D148 WeakPolarHBondContact CD2-O 3.14Å; N144-D148 WeakPolarHBondContact CA-OD2 3.47Å; N144-D148 PolarHBondContact N-OD2 3.15Å; N145-D148 WeakPolarHBondContact CB-OD1 3.31Å; N145-D148 VanDerWaalsContact N-CG 3.33Å; N145-D148 PolarHBondContact N-OD1 2.84Å; N145-D148 PolarHBondContact N-OD2 3.18Å; N145-D148 PolarHBondContact ND2-OD1 3.24Å; N145-D148 PolarHBondContact ND2-OD2 3.43Å; N145-D148 WeakPolarHBondContact O-CB 3.46Å; N145-D148 PolarHBondContact O-N 3Å; D148-L152 WeakPolarHBondContact O-CB 3.23Å; D148-L152 PolarHBondContact O-N 2.91Å
149F92.5Very high90.2Very high0 Ų063 Ų630%034%0.342CS..Hα-helixtrans-67.3-44.9177.8171.2-101.7000111.3W113 I136 L143 D147 L152 I153 L163 L190 I194W113-F149 AromaticContact CD1-CD1 3.74Å; W113-F149 AromaticContact CD1-CG 3.96Å; W113-F149 HydrophobicContact CD2-CB 3.89Å; W113-F149 HydrophobicContact CD2-CG 4.09Å; W113-F149 HydrophobicContact CG-CB 4.24Å; W113-F149 HydrophobicContact CG-CD1 4.08Å; W113-F149 HydrophobicContact CG-CG 4.07Å; W113-F149 HydrophobicContact CH2-CB 4.44Å; W113-F149 HydrophobicContact CZ2-CB 3.71Å; W113-F149 AromaticContact NE1-CG 3.96Å; I136-F149 HydrophobicContact CD1-CE2 3.84Å; I136-F149 HydrophobicContact CD1-CZ 3.63Å; I136-F149 HydrophobicContact CG2-CD2 4.42Å; I136-F149 HydrophobicContact CG2-CE2 4.09Å; L143-F149 HydrophobicContact CD1-CB 4.41Å; L143-F149 HydrophobicContact CD1-CD2 4.19Å; L143-F149 HydrophobicContact CD2-CB 4.42Å; D147-F149 PolarHBondContact O-N 3.12Å; F149-L152 WeakPolarHBondContact O-CB 3.37Å; F149-L152 PolarHBondContact O-N 3.48Å; F149-I153 HydrophobicContact CD1-CG1 4.45Å; F149-I153 HydrophobicContact CE1-CD1 4.42Å; F149-I153 HydrophobicContact CE1-CG1 4.01Å; F149-I153 HydrophobicContact CE2-CD1 3.87Å; F149-I153 HydrophobicContact CE2-CG1 4.28Å; F149-I153 HydrophobicContact CZ-CD1 3.82Å; F149-I153 HydrophobicContact CZ-CG1 3.92Å; F149-I153 WeakPolarHBondContact O-CG1 3.33Å; F149-I153 PolarHBondContact O-N 2.98Å; F149-L163 HydrophobicContact CE2-CD1 4.31Å; F149-L163 HydrophobicContact CE2-CD2 4.2Å; F149-L190 HydrophobicContact CE1-CD1 4.48Å; F149-L190 HydrophobicContact CZ-CD1 4.23Å; F149-I194 HydrophobicContact CE1-CD1 4.42Å; F149-I194 HydrophobicContact CE1-CG1 4.22Å; F149-I194 HydrophobicContact CE1-CG2 4.39Å
150F93.4Very high90.5Very high80 Ų8067.2 Ų67.235%0.35137%0.366SS..Hα-helixtrans-68.8-38.7178.9-58.7-79.5000110.7R146 D147 L152 I153 D154 I194R146-F150 HydrophobicContact CG-CE2 4.48Å; D147-F150 PolarHBondContact O-N 3.41Å; F150-L152 VanDerWaalsContact C-N 3.3Å; F150-L152 PolarHBondContact O-N 3.49Å; F150-I153 PolarHBondContact O-N 2.86Å; F150-I153 VanDerWaalsContact O-N 3.12Å; F150-D154 PolarHBondContact O-N 3.44Å; F150-I194 HydrophobicContact CE1-CB 4.15Å; F150-I194 HydrophobicContact CE1-CG2 4.21Å; F150-I194 HydrophobicContact CZ-CB 4.13Å; F150-I194 HydrophobicContact CZ-CG2 3.81Å
151E94Very high90.9Very high128 Ų12862.9 Ų62.960%0.59834%0.343SS*.Hα-helixtrans-59.8-38.5170.8-66-177.3-17400112.3D147 S155D147-E151 PolarHBondContact O-N 3.39Å; E151-S155 VanDerWaalsContact O-CB 3.3Å; E151-S155 WeakPolarHBondContact O-CB 3.48Å; E151-S155 PolarHBondContact O-N 2.91Å; E151-S155 PolarHBondContact O-OG 3.4Å
152L94.2Very high91.4Very high18 Ų1862.6 Ų62.69%0.09434%0.336CS..Hα-helixtrans-65.1-39173178.864.8000112.3A139 L143 D148 F149 F150 S155 S156 I161A139-L152 HydrophobicContact CB-CD2 3.55Å; L143-L152 HydrophobicContact CD1-CD2 4.46Å; L143-L152 HydrophobicContact CD2-CB 4.26Å; L143-L152 HydrophobicContact CD2-CD2 4.08Å; D148-L152 WeakPolarHBondContact O-CB 3.23Å; D148-L152 PolarHBondContact O-N 2.91Å; F149-L152 WeakPolarHBondContact O-CB 3.37Å; F149-L152 PolarHBondContact O-N 3.48Å; F150-L152 VanDerWaalsContact C-N 3.3Å; F150-L152 PolarHBondContact O-N 3.49Å; L152-S155 PolarHBondContact O-OG 3.08Å; L152-S156 WeakPolarHBondContact O-CB 3.25Å; L152-S156 PolarHBondContact O-N 3.06Å; L152-S156 PolarHBondContact O-OG 3.33Å; L152-I161 HydrophobicContact CD2-CD1 4.48Å; L152-I161 HydrophobicContact CG-CD1 4.49Å
153I95.2Very high92.1Very high6 Ų658.7 Ų58.73%0.03131%0.312CS..Hα-helixtrans-66.3-51.3175.6-57.6-43.8000110.6F149 F150 S155 S156 D157 I161 P180 L189 L190F149-I153 HydrophobicContact CD1-CG1 4.45Å; F149-I153 HydrophobicContact CE1-CD1 4.42Å; F149-I153 HydrophobicContact CE1-CG1 4.01Å; F149-I153 HydrophobicContact CE2-CD1 3.87Å; F149-I153 HydrophobicContact CE2-CG1 4.28Å; F149-I153 HydrophobicContact CZ-CD1 3.82Å; F149-I153 HydrophobicContact CZ-CG1 3.92Å; F149-I153 WeakPolarHBondContact O-CG1 3.33Å; F149-I153 PolarHBondContact O-N 2.98Å; F150-I153 PolarHBondContact O-N 2.86Å; F150-I153 VanDerWaalsContact O-N 3.12Å; I153-S155 VanDerWaalsContact C-N 3.31Å; I153-S155 PolarHBondContact O-N 3.4Å; I153-S156 CarbonylContact O-C 3.58Å; I153-S156 PolarHBondContact O-N 3.26Å; I153-D157 PolarHBondContact O-N 3.16Å; I153-I161 HydrophobicContact CD1-CD1 3.37Å; I153-P180 HydrophobicContact CD1-CG 4.35Å; I153-P180 HydrophobicContact CG2-CB 3.92Å; I153-P180 HydrophobicContact CG2-CG 3.92Å; I153-L189 HydrophobicContact CG2-CB 3.75Å; I153-L189 HydrophobicContact CG2-CD1 3.93Å; I153-L189 HydrophobicContact CG2-CG 4.46Å; I153-L190 HydrophobicContact CD1-CD1 4.3Å; I153-L190 HydrophobicContact CD1-CD2 4.24Å; I153-L190 HydrophobicContact CG1-CD1 4.13Å; I153-L190 HydrophobicContact CG1-CD2 4.41Å; I153-L190 HydrophobicContact CG1-CG 4.48Å; I153-L190 HydrophobicContact CG2-CD1 4.44Å; I153-L190 HydrophobicContact CG2-CD2 3.65Å; I153-L190 HydrophobicContact CG2-CG 3.9Å
154D94.6Very high92.5Very high117 Ų11759.6 Ų59.663%0.62632%0.315SS*.Hα-helixtrans-62.7-36.6-176.5-74.9-8.9000112.4F150 S156 L189F150-D154 PolarHBondContact O-N 3.44Å; D154-S156 VanDerWaalsContact C-N 3.29Å; D154-S156 PolarHBondContact O-N 2.88Å; D154-L189 WeakPolarHBondContact OD1-CD1 3.33Å
155S94.7Very high93.3Very high93 Ų9356 Ų5665%0.6530%0.296SS*.THydrogen-bonded Turntrans-77.7-9.917558.50000114.4E151 L152 I153E151-S155 VanDerWaalsContact O-CB 3.3Å; E151-S155 WeakPolarHBondContact O-CB 3.48Å; E151-S155 PolarHBondContact O-N 2.91Å; E151-S155 PolarHBondContact O-OG 3.4Å; L152-S155 PolarHBondContact O-OG 3.08Å; I153-S155 VanDerWaalsContact C-N 3.31Å; I153-S155 PolarHBondContact O-N 3.4Å
156S94.2Very high93.7Very high16 Ų1651.9 Ų51.911%0.11227%0.273CS..THydrogen-bonded Turntrans-114.118.4-175.8-54.70000114.3L152 I153 D154 G158 H159 I161L152-S156 WeakPolarHBondContact O-CB 3.25Å; L152-S156 PolarHBondContact O-N 3.06Å; L152-S156 PolarHBondContact O-OG 3.33Å; I153-S156 CarbonylContact O-C 3.58Å; I153-S156 PolarHBondContact O-N 3.26Å; D154-S156 VanDerWaalsContact C-N 3.29Å; D154-S156 PolarHBondContact O-N 2.88Å; S156-G158 PolarHBondContact O-N 2.82Å; S156-H159 WeakPolarHBondContact O-CB 3.4Å; S156-H159 PolarHBondContact O-N 2.89Å; S156-I161 VanDerWaalsContact CB-CG2 3.48Å; S156-I161 WeakPolarHBondContact OG-CG2 3.35Å
157D96.1Very high94.1Very high55 Ų5546.2 Ų46.229%0.29425%0.252SS..THydrogen-bonded Turntrans-53.5133.4174-171.121.3000111.2I153 H159 D181 S182 L189I153-D157 PolarHBondContact O-N 3.16Å; D157-H159 PolarHBondContact O-N 2.78Å; D157-H159 PolarHBondContact O-ND1 2.76Å; D157-D181 WeakPolarHBondContact OD1-CA 3.43Å; D157-S182 PolarHBondContact OD1-N 3.42Å; D157-S182 WeakPolarHBondContact OD2-CB 3.15Å; D157-S182 PolarHBondContact OD2-OG 2.85Å; D157-L189 HydrophobicContact CB-CD1 4.48Å; D157-L189 HydrophobicContact CB-CD2 4.42Å
158G94.8Very high94.2Very high41 Ų4145.1 Ų45.142%0.42325%0.249SC..THydrogen-bonded Turntrans76.3-10.2-174.700000116S156 K179 P180S156-G158 PolarHBondContact O-N 2.82Å; G158-K179 VanDerWaalsContact C-CE 3.45Å; G158-K179 WeakPolarHBondContact O-CE 3.41Å; G158-P180 PolarHBondContact N-O 2.95Å
159H95.8Very high94.3Very high130 Ų13051.1 Ų51.160%0.60228%0.277SS*.SBendtrans-108157.2-172.6-64.378.2000112.3S156 D157 K179 P180S156-H159 WeakPolarHBondContact O-CB 3.4Å; S156-H159 PolarHBondContact O-N 2.89Å; D157-H159 PolarHBondContact O-N 2.78Å; D157-H159 PolarHBondContact O-ND1 2.76Å; H159-K179 WeakPolarHBondContact O-CA 3.37Å; H159-K179 WeakPolarHBondContact O-CG 3.49Å; H159-P180 VanDerWaalsContact O-CD 3.23Å; H159-P180 WeakPolarHBondContact O-CD 3.46Å
160V95.9Very high94.2Very high94 Ų9456.8 Ų56.857%0.5731%0.306SS*.  trans-92.2120.5177.2-175.70000109.8H177 L178 K179V160-H177 HydrophobicContact CG1-CB 3.92Å; V160-L178 CarbonylContact C-O 3.45Å; V160-L178 WeakPolarHBondContact CA-O 3.23Å; V160-K179 HydrophobicContact CG2-CB 4.18Å; V160-K179 HydrophobicContact CG2-CG 4.15Å
161I95.6Very high93.9Very high6 Ų657.3 Ų57.33%0.03131%0.313CS..EExtended strand (participates in β ladder)trans-101.9147.5169.766.4176.9000110.4L152 I153 S156 L163 L178 P180L152-I161 HydrophobicContact CD2-CD1 4.48Å; L152-I161 HydrophobicContact CG-CD1 4.49Å; I153-I161 HydrophobicContact CD1-CD1 3.37Å; S156-I161 VanDerWaalsContact CB-CG2 3.48Å; S156-I161 WeakPolarHBondContact OG-CG2 3.35Å; I161-L163 HydrophobicContact CD1-CD2 3.87Å; I161-L163 HydrophobicContact CD1-CG 4.27Å; I161-L163 HydrophobicContact CG1-CD2 4.29Å; I161-L163 HydrophobicContact CG1-CG 4.34Å; I161-L178 HydrophobicContact CD1-CD2 4.42Å; I161-L178 HydrophobicContact CG1-CB 4.02Å; I161-L178 WeakPolarHBondContact CG1-O 3.36Å; I161-L178 PolarHBondContact N-O 2.84Å; I161-L178 PolarHBondContact O-N 2.96Å; I161-P180 HydrophobicContact CD1-CG 4.34Å
162Q94.4Very high93.7Very high53 Ų5353.8 Ų53.825%0.24830%0.303CS..EExtended strand (participates in β ladder)trans-102.7111.1176.7-176.2-176.127.100108.2A139 N140 E175A139-Q162 CarbonylContact C-O 3.54Å; A139-Q162 VanDerWaalsContact CA-O 3.22Å; A139-Q162 WeakPolarHBondContact CA-O 3.31Å; N140-Q162 HydrophobicContact CB-CB 4.15Å; N140-Q162 PolarHBondContact N-O 2.88Å; N140-Q162 PolarHBondContact OD1-N 2.82Å; N140-Q162 PolarHBondContact OD1-O 1.97Å; Q162-E175 HydrophobicContact CG-CG 4.25Å; Q162-E175 PolarHBondContact NE2-OE2 3.41Å
163L94.8Very high93.5Very high0 Ų054.3 Ų54.30%031%0.307CS..EExtended strand (participates in β ladder)trans-97144.9175.5-61.3-175.4000110.5I136 A139 F149 I161 V165 E175 V176 L178I136-L163 HydrophobicContact CD1-CD1 3.9Å; I136-L163 HydrophobicContact CG1-CD1 4.17Å; I136-L163 HydrophobicContact CG2-CB 4.45Å; I136-L163 HydrophobicContact CG2-CD1 4.21Å; I136-L163 HydrophobicContact CG2-CD2 4.22Å; A139-L163 HydrophobicContact CB-CD2 3.79Å; F149-L163 HydrophobicContact CE2-CD1 4.31Å; F149-L163 HydrophobicContact CE2-CD2 4.2Å; I161-L163 HydrophobicContact CD1-CD2 3.87Å; I161-L163 HydrophobicContact CD1-CG 4.27Å; I161-L163 HydrophobicContact CG1-CD2 4.29Å; I161-L163 HydrophobicContact CG1-CG 4.34Å; L163-V165 HydrophobicContact CB-CG2 4.02Å; L163-E175 CarbonylContact O-C 3.58Å; L163-E175 WeakPolarHBondContact O-CA 3.31Å; L163-V176 HydrophobicContact CB-CB 4.45Å; L163-V176 PolarHBondContact N-O 3.4Å; L163-V176 PolarHBondContact O-N 3.19Å; L163-L178 HydrophobicContact CD1-CB 4.15Å; L163-L178 HydrophobicContact CD1-CD2 3.59Å; L163-L178 HydrophobicContact CG-CB 4.46Å
164Y93.1Very high93.3Very high21 Ų2157.4 Ų57.48%0.08232%0.319CS..EExtended strand (participates in β ladder)trans-96.9128.1163.7-62.6-81.6000107.9L20 R21 S99 I137 G138 E175L20-Y164 HydrophobicContact CB-CD1 4.11Å; L20-Y164 HydrophobicContact CB-CD2 4.03Å; L20-Y164 HydrophobicContact CB-CE1 4.34Å; L20-Y164 HydrophobicContact CB-CE2 4.27Å; L20-Y164 HydrophobicContact CB-CG 3.94Å; L20-Y164 HydrophobicContact CD1-CD2 3.81Å; L20-Y164 HydrophobicContact CD1-CE2 3.85Å; R21-Y164 HydrophobicContact CB-CD1 4Å; R21-Y164 HydrophobicContact CB-CE1 3.77Å; S99-Y164 WeakPolarHBondContact CB-OH 3.39Å; S99-Y164 PolarHBondContact OG-OH 2.86Å; I137-Y164 VanDerWaalsContact CG1-C 3.47Å; I137-Y164 WeakPolarHBondContact CG1-O 3.47Å; I137-Y164 PolarHBondContact N-O 2.88Å; G138-Y164 PolarHBondContact O-N 2.87Å; Y164-E175 HydrophobicContact CD1-CG 3.84Å; Y164-E175 HydrophobicContact CE1-CG 3.66Å
165V94.8Very high93.2Very high0 Ų054.6 Ų54.60%030%0.302CS..EExtended strand (participates in β ladder)trans-134.1116.4-170.9-175.70000110L129 D134 Y135 I136 L163 C173 R174 V176L129-V165 HydrophobicContact CD2-CG1 4.28Å; L129-V165 HydrophobicContact CD2-CG2 4Å; D134-V165 HydrophobicContact CB-CG1 3.57Å; D134-V165 VanDerWaalsContact CG-CG1 3.46Å; Y135-V165 CarbonylContact O-C 3.41Å; Y135-V165 WeakPolarHBondContact O-CA 3.46Å; I136-V165 HydrophobicContact CG1-CG2 4.17Å; L163-V165 HydrophobicContact CB-CG2 4.02Å; V165-C173 CarbonylContact O-C 3.59Å; V165-C173 WeakPolarHBondContact O-CA 3.42Å; V165-R174 PolarHBondContact N-O 2.82Å; V165-R174 PolarHBondContact O-N 3.26Å; V165-V176 HydrophobicContact CB-CG2 4.05Å; V165-V176 HydrophobicContact CG2-CB 3.9Å; V165-V176 HydrophobicContact CG2-CG2 3.66Å
166Y93.1Very high93.3Very high14 Ų1450.5 Ų50.56%0.05527%0.273CS..EExtended strand (participates in β ladder)trans-80.4138.5167.5169.7-93.2000109.6F37 D134 Y135 D171 S172 I202F37-Y166 HydrophobicContact CE2-CD2 4.12Å; F37-Y166 AromaticContact CE2-CE2 3.68Å; F37-Y166 HydrophobicContact CE2-CE2 3.68Å; F37-Y166 HydrophobicContact CZ-CD2 4.22Å; F37-Y166 AromaticContact CZ-CE2 3.69Å; F37-Y166 HydrophobicContact CZ-CE2 3.69Å; D134-Y166 WeakPolarHBondContact CA-O 2.94Å; Y135-Y166 AromaticContact CD2-CD1 3.95Å; Y135-Y166 HydrophobicContact CD2-CD1 3.95Å; Y135-Y166 HydrophobicContact CD2-CE1 4.37Å; Y135-Y166 HydrophobicContact CG-CD1 4.43Å; Y135-Y166 PolarHBondContact N-O 3.42Å; Y135-Y166 PolarHBondContact O-N 2.88Å; Y166-D171 WeakPolarHBondContact CE2-OD1 3.26Å; Y166-D171 PolarHBondContact OH-OD1 2.83Å; Y166-S172 WeakPolarHBondContact CA-O 3.28Å; Y166-I202 HydrophobicContact CD1-CB 4.48Å; Y166-I202 HydrophobicContact CD1-CD1 3.52Å; Y166-I202 HydrophobicContact CD1-CG1 3.61Å; Y166-I202 HydrophobicContact CD1-CG2 4.03Å; Y166-I202 HydrophobicContact CE1-CB 4.39Å; Y166-I202 HydrophobicContact CE1-CD1 4.23Å; Y166-I202 HydrophobicContact CE1-CG1 3.97Å; Y166-I202 HydrophobicContact CE1-CG2 3.55Å; Y166-I202 HydrophobicContact CG-CD1 3.77Å; Y166-I202 HydrophobicContact CG-CG1 4.37Å
167N94.2Very high93.4Very high4 Ų455.2 Ų55.22%0.02129%0.293CS..EExtended strand (participates in β ladder)trans-114.7129.1171.1-175.2-84.4000111.2T133 D134 E169 L170 D171 S172T133-N167 WeakPolarHBondContact O-CA 3.36Å; T133-N167 PolarHBondContact OG1-ND2 3.47Å; D134-N167 WeakPolarHBondContact OD1-CB 3.31Å; D134-N167 PolarHBondContact OD1-ND2 3.06Å; N167-E169 WeakPolarHBondContact OD1-CB 3.33Å; N167-E169 PolarHBondContact OD1-N 3.36Å; N167-L170 HydrophobicContact CB-CB 4.37Å; N167-L170 HydrophobicContact CB-CD1 4.43Å; N167-L170 PolarHBondContact O-N 2.86Å; N167-L170 PolarHBondContact OD1-N 3.39Å; N167-D171 PolarHBondContact O-N 2.66Å; N167-D171 VanDerWaalsContact O-N 3.12Å; N167-S172 PolarHBondContact N-O 3.08Å
168S92.4Very high93.5Very high44 Ų4452.6 Ų52.631%0.30828%0.279SS..THydrogen-bonded Turntrans-76.4-21.7-17557.50000115.4T133T133-S168 WeakPolarHBondContact CA-OG 3.31Å; T133-S168 PolarHBondContact O-N 2.94Å; T133-S168 PolarHBondContact O-OG 3.27Å
169E92.7Very high93.6Very high154 Ų15454.6 Ų54.672%0.7228%0.276SS*.THydrogen-bonded Turntrans-79.6-24.1174.4-59.9-174.8146.700111.8T133 N167T133-E169 HydrophobicContact CG2-CG 3.67Å; N167-E169 WeakPolarHBondContact OD1-CB 3.33Å; N167-E169 PolarHBondContact OD1-N 3.36Å
170L90.7Very high93.6Very high118 Ų11848.4 Ų48.462%0.61825%0.247SC*.THydrogen-bonded Turntrans-109.40.5-174.2-56.8175.4000114.2N167 S172N167-L170 HydrophobicContact CB-CB 4.37Å; N167-L170 HydrophobicContact CB-CD1 4.43Å; N167-L170 PolarHBondContact O-N 2.86Å; N167-L170 PolarHBondContact OD1-N 3.39Å; L170-S172 VanDerWaalsContact CB-OG 3.27Å; L170-S172 WeakPolarHBondContact CB-OG 3.43Å; L170-S172 VanDerWaalsContact O-CB 3.32Å; L170-S172 WeakPolarHBondContact O-CB 3.11Å; L170-S172 PolarHBondContact O-N 3.27Å; L170-S172 PolarHBondContact O-OG 3.18Å
171D87.7Confident93.7Very high91 Ų9145.7 Ų45.749%0.48723%0.23SC..THydrogen-bonded Turntrans33.446.9-170-167.513.1000113.3K75 Y166 N167K75-D171 IonicContact NZ-OD1 2.74Å; K75-D171 PolarHBondContact NZ-OD1 2.91Å; K75-D171 IonicContact NZ-OD2 3.43Å; K75-D171 PolarHBondContact NZ-OD2 3.36Å; Y166-D171 WeakPolarHBondContact CE2-OD1 3.26Å; Y166-D171 PolarHBondContact OH-OD1 2.83Å; N167-D171 PolarHBondContact O-N 2.66Å; N167-D171 VanDerWaalsContact O-N 3.12Å
172S87.9Confident93.6Very high55 Ų5548.2 Ų48.239%0.38525%0.247SC..EExtended strand (participates in β ladder)trans-149.1150.1-171.748.90000113Y166 N167 L170Y166-S172 WeakPolarHBondContact CA-O 3.28Å; N167-S172 PolarHBondContact N-O 3.08Å; L170-S172 VanDerWaalsContact CB-OG 3.27Å; L170-S172 WeakPolarHBondContact CB-OG 3.43Å; L170-S172 VanDerWaalsContact O-CB 3.32Å; L170-S172 WeakPolarHBondContact O-CB 3.11Å; L170-S172 PolarHBondContact O-N 3.27Å; L170-S172 PolarHBondContact O-OG 3.18Å
173C90.2Very high93.6Very high29 Ų2952.2 Ų52.220%0.19627%0.271CS..EExtended strand (participates in β ladder)trans-101.3136.1178.4-60.90000110.7A35 I137 V165A35-C173 HydrophobicContact CB-CB 3.67Å; I137-C173 HydrophobicContact CD1-CB 4.23Å; V165-C173 CarbonylContact O-C 3.59Å; V165-C173 WeakPolarHBondContact O-CA 3.42Å
174R92.1Very high93.7Very high71 Ų7155 Ų5527%0.26828%0.281SS..EExtended strand (participates in β ladder)trans-129.7160.3173.872-172.6-167.5-76.94.6111.2G128 D134 V165 V176G128-R174 PolarHBondContact O-NH2 3.15Å; D134-R174 IonicContact OD1-CZ 3.45Å; D134-R174 IonicContact OD1-NH1 3.69Å; D134-R174 PolarHBondContact OD1-NH1 3.29Å; D134-R174 IonicContact OD1-NH2 3.64Å; D134-R174 PolarHBondContact OD1-NH2 2.98Å; D134-R174 IonicContact OD2-CZ 2.79Å; D134-R174 IonicContact OD2-NH1 2.8Å; D134-R174 PolarHBondContact OD2-NH1 3.39Å; D134-R174 IonicContact OD2-NH2 2.72Å; D134-R174 PolarHBondContact OD2-NH2 2.87Å; V165-R174 PolarHBondContact N-O 2.82Å; V165-R174 PolarHBondContact O-N 3.26Å; R174-V176 HydrophobicContact CG-CG2 4.17Å
175E92.9Very high93.7Very high58 Ų5857.7 Ų57.727%0.27132%0.316SS..EExtended strand (participates in β ladder)trans-83.7143.4165.7-82160.3-147.900110.4R21 Q162 L163 Y164R21-E175 WeakPolarHBondContact CD-OE1 3.19Å; R21-E175 IonicContact CZ-OE1 3.19Å; R21-E175 IonicContact NE-OE1 2.91Å; R21-E175 IonicContact NH1-OE1 2.66Å; R21-E175 PolarHBondContact NH1-OE1 3.23Å; R21-E175 IonicContact NH1-OE2 3.06Å; R21-E175 PolarHBondContact NH1-OE2 3.04Å; Q162-E175 HydrophobicContact CG-CG 4.25Å; Q162-E175 PolarHBondContact NE2-OE2 3.41Å; L163-E175 CarbonylContact O-C 3.58Å; L163-E175 WeakPolarHBondContact O-CA 3.31Å; Y164-E175 HydrophobicContact CD1-CG 3.84Å; Y164-E175 HydrophobicContact CE1-CG 3.66Å
176V96.2Very high93.7Very high6 Ų659.3 Ų59.34%0.03633%0.332CS..EExtended strand (participates in β ladder)trans-130124.6175.2171.60000108.3A127 L129 L163 V165 R174 L178A127-V176 HydrophobicContact CB-CG1 3.72Å; A127-V176 WeakPolarHBondContact O-CG1 3.43Å; L129-V176 HydrophobicContact CD2-CB 4.38Å; L129-V176 HydrophobicContact CD2-CG1 3.89Å; L129-V176 HydrophobicContact CD2-CG2 4.17Å; L129-V176 HydrophobicContact CG-CG1 4.24Å; L163-V176 HydrophobicContact CB-CB 4.45Å; L163-V176 PolarHBondContact N-O 3.4Å; L163-V176 PolarHBondContact O-N 3.19Å; V165-V176 HydrophobicContact CB-CG2 4.05Å; V165-V176 HydrophobicContact CG2-CB 3.9Å; V165-V176 HydrophobicContact CG2-CG2 3.66Å; R174-V176 HydrophobicContact CG-CG2 4.17Å; V176-L178 PolarHBondContact O-N 2.87Å
177H96.8Very high93.7Very high115 Ų11564.8 Ų64.853%0.53236%0.362SS..EExtended strand (participates in β ladder)trans-91.6101.1173.9-70.2-177.8000108.8A127 V160A127-H177 WeakPolarHBondContact CB-O 3.3Å; V160-H177 HydrophobicContact CG1-CB 3.92Å
178L96.9Very high93.7Very high0 Ų067.2 Ų67.20%039%0.389CS..EExtended strand (participates in β ladder)trans-98.7137179.5-178.159.8000108.8P123 A127 L129 V160 I161 L163 V176 L190P123-L178 HydrophobicContact CB-CD1 4.23Å; P123-L178 WeakPolarHBondContact O-CD1 3.39Å; A127-L178 HydrophobicContact CB-CB 4.17Å; A127-L178 HydrophobicContact CB-CD1 3.61Å; L129-L178 HydrophobicContact CD1-CD2 4.45Å; V160-L178 CarbonylContact C-O 3.45Å; V160-L178 WeakPolarHBondContact CA-O 3.23Å; I161-L178 HydrophobicContact CD1-CD2 4.42Å; I161-L178 HydrophobicContact CG1-CB 4.02Å; I161-L178 WeakPolarHBondContact CG1-O 3.36Å; I161-L178 PolarHBondContact N-O 2.84Å; I161-L178 PolarHBondContact O-N 2.96Å; L163-L178 HydrophobicContact CD1-CB 4.15Å; L163-L178 HydrophobicContact CD1-CD2 3.59Å; L163-L178 HydrophobicContact CG-CB 4.46Å; V176-L178 PolarHBondContact O-N 2.87Å; L178-L190 HydrophobicContact CD1-CD2 4.27Å; L178-L190 HydrophobicContact CD2-CD1 4.16Å; L178-L190 HydrophobicContact CD2-CD2 3.68Å; L178-L190 HydrophobicContact CG-CD2 4.09Å
179K97Very high93.9Very high83 Ų8366.5 Ų66.536%0.36138%0.381SS..  trans-120.894.4174.6-173-132.7167.2-1590109.3P123 G158 H159 V160 D181P123-K179 WeakPolarHBondContact CB-O 3.04Å; G158-K179 VanDerWaalsContact C-CE 3.45Å; G158-K179 WeakPolarHBondContact O-CE 3.41Å; H159-K179 WeakPolarHBondContact O-CA 3.37Å; H159-K179 WeakPolarHBondContact O-CG 3.49Å; V160-K179 HydrophobicContact CG2-CB 4.18Å; V160-K179 HydrophobicContact CG2-CG 4.15Å; K179-D181 IonicContact NZ-OD2 2.77Å; K179-D181 PolarHBondContact NZ-OD2 2.89Å
180P96.6Very high94.1Very high0 Ų059.9 Ų59.90%035%0.35CS..  trans-53142.8173.4-24.936.2000110.9I153 G158 H159 I161 L189 L190I153-P180 HydrophobicContact CD1-CG 4.35Å; I153-P180 HydrophobicContact CG2-CB 3.92Å; I153-P180 HydrophobicContact CG2-CG 3.92Å; G158-P180 PolarHBondContact N-O 2.95Å; H159-P180 VanDerWaalsContact O-CD 3.23Å; H159-P180 WeakPolarHBondContact O-CD 3.46Å; I161-P180 HydrophobicContact CD1-CG 4.34Å; P180-L189 WeakPolarHBondContact CA-O 3.18Å; P180-L189 HydrophobicContact CB-CB 4.13Å; P180-L190 HydrophobicContact CB-CD2 4.18Å; P180-L190 HydrophobicContact CG-CD2 4.04Å
181D96.7Very high94.3Very high38 Ų3854.4 Ų54.420%0.20332%0.323CS..  trans-149.3121.3-174.8-160.9-57.6000108.9P123 D157 K179 N183 W184 L189P123-D181 HydrophobicContact CG-CB 3.88Å; D157-D181 WeakPolarHBondContact OD1-CA 3.43Å; K179-D181 IonicContact NZ-OD2 2.77Å; K179-D181 PolarHBondContact NZ-OD2 2.89Å; D181-N183 VanDerWaalsContact C-N 3.31Å; D181-N183 WeakPolarHBondContact OD1-CA 3.42Å; D181-N183 PolarHBondContact OD1-N 3.28Å; D181-W184 HydrophobicContact CB-CB 4.37Å; D181-W184 PolarHBondContact OD1-N 2.91Å; D181-W184 VanDerWaalsContact OD1-N 3.17Å; D181-L189 PolarHBondContact N-O 2.72Å
182S95.4Very high94.8Very high58 Ų5851.2 Ų51.241%0.40631%0.307SS..SBendtrans-81.3-5.2175.255.40000114.3D157 L189D157-S182 PolarHBondContact OD1-N 3.42Å; D157-S182 WeakPolarHBondContact OD2-CB 3.15Å; D157-S182 PolarHBondContact OD2-OG 2.85Å; S182-L189 VanDerWaalsContact CB-CD2 3.49Å
183N94.3Very high95.1Very high138 Ų13853.7 Ų53.774%0.73832%0.316SS*.  trans-121.57.8-171.6-61160.8000114D181 G185D181-N183 VanDerWaalsContact C-N 3.31Å; D181-N183 WeakPolarHBondContact OD1-CA 3.42Å; D181-N183 PolarHBondContact OD1-N 3.28Å; N183-G185 PolarHBondContact O-N 3.17Å; N183-G185 VanDerWaalsContact O-N 3.15Å
184W95.8Very high95.4Very high58 Ų5854 Ų5422%0.2232%0.315CS..SBendtrans-61.6-18177.374.9-74.4000115.3E119 S122 P123 D181 G186 G188E119-W184 HydrophobicContact CB-CH2 3.7Å; E119-W184 HydrophobicContact CB-CZ3 4.17Å; E119-W184 HydrophobicContact CG-CH2 4.21Å; S122-W184 VanDerWaalsContact CA-CE3 3.5Å; S122-W184 VanDerWaalsContact CB-CZ3 3.45Å; P123-W184 HydrophobicContact CG-CB 4.22Å; P123-W184 HydrophobicContact CG-CG 4.09Å; D181-W184 HydrophobicContact CB-CB 4.37Å; D181-W184 PolarHBondContact OD1-N 2.91Å; D181-W184 VanDerWaalsContact OD1-N 3.17Å; W184-G186 VanDerWaalsContact CZ2-C 3.43Å; W184-G188 PolarHBondContact NE1-O 2.89Å
185G93.5Very high95.6Very high78 Ų7850.8 Ų50.880%0.80430%0.304SS*.SBendtrans103.52.2170.100000116.8N183N183-G185 PolarHBondContact O-N 3.17Å; N183-G185 VanDerWaalsContact O-N 3.15Å
186G94.1Very high95.6Very high33 Ų3351.2 Ų51.234%0.3430%0.304SS..SBendtrans-116.4-154.5170.200000112.7W184W184-G186 VanDerWaalsContact CZ2-C 3.43Å
187N93.4Very high95.3Very high129 Ų12951.8 Ų51.869%0.6931%0.312SS*.SBendtrans-90.9135.7-174-61.1-71.5000113.5
188G94.3Very high94.9Very high56 Ų5655.4 Ų55.458%0.57732%0.322SS*.THydrogen-bonded Turntrans64.7-173.1178.800000113.8W184W184-G188 PolarHBondContact NE1-O 2.89Å
189L95.9Very high94.7Very high29 Ų2962.4 Ų62.415%0.15236%0.358CS..THydrogen-bonded Turntrans-84.7-13.1-174.3-60.2-179.8000114.7I153 D154 D157 P180 D181 S182I153-L189 HydrophobicContact CG2-CB 3.75Å; I153-L189 HydrophobicContact CG2-CD1 3.93Å; I153-L189 HydrophobicContact CG2-CG 4.46Å; D154-L189 WeakPolarHBondContact OD1-CD1 3.33Å; D157-L189 HydrophobicContact CB-CD1 4.48Å; D157-L189 HydrophobicContact CB-CD2 4.42Å; P180-L189 WeakPolarHBondContact CA-O 3.18Å; P180-L189 HydrophobicContact CB-CB 4.13Å; D181-L189 PolarHBondContact N-O 2.72Å; S182-L189 VanDerWaalsContact CB-CD2 3.49Å
190L96.6Very high94.6Very high14 Ų1460.7 Ų60.77%0.07335%0.352CS..THydrogen-bonded Turntrans-116.2-31.1-173.9-60.6-166.9000114.8S122 P123 A124 F149 I153 L178 P180 C192S122-L190 VanDerWaalsContact CB-O 3.29Å; S122-L190 WeakPolarHBondContact CB-O 3.45Å; S122-L190 PolarHBondContact OG-O 2.87Å; P123-L190 WeakPolarHBondContact CD-O 3.41Å; A124-L190 VanDerWaalsContact CB-O 3.31Å; A124-L190 WeakPolarHBondContact CB-O 3.05Å; A124-L190 PolarHBondContact N-O 2.64Å; F149-L190 HydrophobicContact CE1-CD1 4.48Å; F149-L190 HydrophobicContact CZ-CD1 4.23Å; I153-L190 HydrophobicContact CD1-CD1 4.3Å; I153-L190 HydrophobicContact CD1-CD2 4.24Å; I153-L190 HydrophobicContact CG1-CD1 4.13Å; I153-L190 HydrophobicContact CG1-CD2 4.41Å; I153-L190 HydrophobicContact CG1-CG 4.48Å; I153-L190 HydrophobicContact CG2-CD1 4.44Å; I153-L190 HydrophobicContact CG2-CD2 3.65Å; I153-L190 HydrophobicContact CG2-CG 3.9Å; L178-L190 HydrophobicContact CD1-CD2 4.27Å; L178-L190 HydrophobicContact CD2-CD1 4.16Å; L178-L190 HydrophobicContact CD2-CD2 3.68Å; L178-L190 HydrophobicContact CG-CD2 4.09Å; P180-L190 HydrophobicContact CB-CD2 4.18Å; P180-L190 HydrophobicContact CG-CD2 4.04Å; L190-C192 VanDerWaalsContact C-N 3.35Å
191G96.4Very high94.3Very high4 Ų463.6 Ų63.64%0.04136%0.363CS..SBendtrans54.248.3-164.500000113.4E119 S122E119-G191 PolarHBondContact N-O 2.91Å; S122-G191 WeakPolarHBondContact CB-O 3.39Å; S122-G191 PolarHBondContact OG-O 2.98Å
192C96.7Very high93.9Very high23 Ų2362.3 Ų62.316%0.15536%0.356CS..EExtended strand (participates in β ladder)trans-147.7147.216363.20000111G117 V118 A124 L190G117-C192 CarbonylContact O-C 3.52Å; G117-C192 WeakPolarHBondContact O-CA 3.42Å; G117-C192 VanDerWaalsContact O-CB 3.26Å; G117-C192 WeakPolarHBondContact O-CB 3.48Å; V118-C192 HydrophobicContact CB-CB 4.34Å; V118-C192 HydrophobicContact CG1-CB 4.42Å; V118-C192 HydrophobicContact CG2-CB 3.91Å; A124-C192 HydrophobicContact CB-CB 3.65Å; A124-C192 VanDerWaalsContact CB-SG 3.54Å; L190-C192 VanDerWaalsContact C-N 3.35Å
193D96.2Very high93.3Very high108 Ų10863.8 Ų63.858%0.57836%0.364SS*.EExtended strand (participates in β ladder)trans-76.2141.5169.1-67.7-50000110L116 G117L116-D193 HydrophobicContact CB-CB 3.75Å; L116-D193 PolarHBondContact N-O 3.28Å; G117-D193 PolarHBondContact O-N 3.19Å
194I96.3Very high92.3Very high34 Ų3461 Ų6117%0.17435%0.352CS..EExtended strand (participates in β ladder)trans-124.9121.6-179.3-62.2-66.1000110W113 V115 I136 F149 F150W113-I194 HydrophobicContact CB-CG2 3.75Å; W113-I194 HydrophobicContact CG-CG2 4.25Å; V115-I194 HydrophobicContact CG2-CD1 4.45Å; I136-I194 HydrophobicContact CD1-CD1 4.28Å; F149-I194 HydrophobicContact CE1-CD1 4.42Å; F149-I194 HydrophobicContact CE1-CG1 4.22Å; F149-I194 HydrophobicContact CE1-CG2 4.39Å; F150-I194 HydrophobicContact CE1-CB 4.15Å; F150-I194 HydrophobicContact CE1-CG2 4.21Å; F150-I194 HydrophobicContact CZ-CB 4.13Å; F150-I194 HydrophobicContact CZ-CG2 3.81Å
195G95.1Very high90.8Very high4 Ų464 Ų644%0.04138%0.377CS..EExtended strand (participates in β ladder)trans-95.4143.2174.400000112.5H114H114-G195 PolarHBondContact N-O 3.18Å; H114-G195 PolarHBondContact O-N 3.19Å
196Y93.6Very high88.6Confident67 Ų6763.1 Ų63.126%0.26336%0.362SS..  trans-140.4153.7175.6-174.5-87.9000111.2E110 V112 W113 R146 H200E110-Y196 WeakPolarHBondContact O-CE2 3.35Å; E110-Y196 VanDerWaalsContact O-CZ 3.27Å; E110-Y196 PolarHBondContact O-OH 2.79Å; V112-Y196 VanDerWaalsContact O-CD2 3.3Å; V112-Y196 WeakPolarHBondContact O-CD2 3.29Å; W113-Y196 AromaticContact CD1-CD2 3.88Å; W113-Y196 HydrophobicContact CD2-CD2 4.41Å; W113-Y196 HydrophobicContact CG-CD2 4.29Å; W113-Y196 HydrophobicContact CZ2-CE2 4.21Å; W113-Y196 AromaticContact NE1-CD2 3.7Å; R146-Y196 HydrophobicContact CB-CD1 3.9Å; R146-Y196 HydrophobicContact CB-CD2 4.2Å; R146-Y196 HydrophobicContact CB-CE1 3.61Å; R146-Y196 HydrophobicContact CB-CE2 3.89Å; R146-Y196 HydrophobicContact CB-CG 4.2Å; R146-Y196 HydrophobicContact CG-CD1 3.53Å; R146-Y196 HydrophobicContact CG-CD2 3.87Å; R146-Y196 HydrophobicContact CG-CE1 3.82Å; R146-Y196 HydrophobicContact CG-CE2 4.1Å; R146-Y196 HydrophobicContact CG-CG 3.57Å; Y196-H200 PolarHBondContact O-CD2 3.12Å
197G90.5Very high85.8Confident19 Ų1966.7 Ų66.720%0.19638%0.382CS..SBendtrans99.8-166.5176.900000113.1L199 H200 R201G197-L199 PolarHBondContact O-N 3.46Å; G197-H200 CarbonylContact O-C 3.59Å; G197-H200 PolarHBondContact O-N 3.22Å; G197-R201 WeakPolarHBondContact O-CG 3.49Å; G197-R201 PolarHBondContact O-N 2.77Å
198Y88.4Confident83Confident191 Ų19165 Ų6575%0.74939%0.385SS*.G310 helixtrans-54.7-43.4-164.1-175.4-103.6000114.9H200Y198-H200 VanDerWaalsContact C-N 3.26Å; Y198-H200 PolarHBondContact O-N 3.23Å
199L92.8Very high80.5Confident146 Ų14669.5 Ų69.576%0.76440%0.396SS*.G310 helixtrans-79-4.8179.9-60.1178000114.2G197G197-L199 PolarHBondContact O-N 3.46Å
200H93.4Very high77.7Confident47 Ų4773.3 Ų73.322%0.21842%0.422CS..G310 helixtrans-116.713.1-176.9-66.5-67.1000112.7H114 Y135 Y196 G197 Y198H114-H200 HydrophobicContact CB-CB 3.72Å; H114-H200 AromaticContact CG-ND1 3.77Å; H114-H200 AromaticContact ND1-CG 3.96Å; H114-H200 AromaticContact ND1-ND1 3.06Å; H114-H200 PolarHBondContact ND1-ND1 3.1Å; Y135-H200 WeakPolarHBondContact CE1-O 3.41Å; Y196-H200 PolarHBondContact O-CD2 3.12Å; G197-H200 CarbonylContact O-C 3.59Å; G197-H200 PolarHBondContact O-N 3.22Å; Y198-H200 VanDerWaalsContact C-N 3.26Å; Y198-H200 PolarHBondContact O-N 3.23Å
201R90.8Very high75.1Confident61 Ų6181.6 Ų81.623%0.2346%0.46CS..SBendtrans-76.6156.3169.9-57.9-176.1-174.4-163.71.5110N109 E110 Y135 G197N109-R201 VanDerWaalsContact O-CD 3.23Å; N109-R201 WeakPolarHBondContact O-CD 3.25Å; N109-R201 VanDerWaalsContact O-CG 3.31Å; N109-R201 WeakPolarHBondContact O-CG 3.21Å; E110-R201 IonicContact OE1-CZ 2.93Å; E110-R201 IonicContact OE1-NH1 3.48Å; E110-R201 PolarHBondContact OE1-NH1 3.24Å; E110-R201 IonicContact OE1-NH2 2.64Å; E110-R201 PolarHBondContact OE1-NH2 2.95Å; Y135-R201 WeakPolarHBondContact CE1-O 3.39Å; G197-R201 WeakPolarHBondContact O-CG 3.49Å; G197-R201 PolarHBondContact O-N 2.77Å
202I89Confident72.5Confident11 Ų1186.5 Ų86.56%0.05649%0.494CS..  trans-61.1129.1170.6-73.8160000109F36 F37 V112 Y135 I137 Y166 T204F36-I202 HydrophobicContact CD1-CD1 3.57Å; F36-I202 HydrophobicContact CE1-CB 4.35Å; F36-I202 HydrophobicContact CE1-CD1 3.4Å; F36-I202 VanDerWaalsContact CE1-CD1 3.4Å; F36-I202 HydrophobicContact CE1-CG1 4.43Å; F36-I202 HydrophobicContact CG-CD1 4.23Å; F36-I202 HydrophobicContact CZ-CD1 3.92Å; F37-I202 HydrophobicContact CE1-CG2 4.04Å; F37-I202 HydrophobicContact CZ-CG2 3.99Å; V112-I202 HydrophobicContact CG1-CD1 4.13Å; V112-I202 HydrophobicContact CG1-CG1 4.19Å; Y135-I202 HydrophobicContact CD1-CG1 3.66Å; Y135-I202 HydrophobicContact CD2-CG1 3.9Å; Y135-I202 HydrophobicContact CE1-CG1 4.24Å; Y135-I202 HydrophobicContact CE2-CG1 4.47Å; Y135-I202 HydrophobicContact CG-CD1 4.2Å; Y135-I202 HydrophobicContact CG-CG1 3.45Å; Y135-I202 VanDerWaalsContact CG-CG1 3.45Å; I137-I202 HydrophobicContact CG2-CD1 3.66Å; Y166-I202 HydrophobicContact CD1-CB 4.48Å; Y166-I202 HydrophobicContact CD1-CD1 3.52Å; Y166-I202 HydrophobicContact CD1-CG1 3.61Å; Y166-I202 HydrophobicContact CD1-CG2 4.03Å; Y166-I202 HydrophobicContact CE1-CB 4.39Å; Y166-I202 HydrophobicContact CE1-CD1 4.23Å; Y166-I202 HydrophobicContact CE1-CG1 3.97Å; Y166-I202 HydrophobicContact CE1-CG2 3.55Å; Y166-I202 HydrophobicContact CG-CD1 3.77Å; Y166-I202 HydrophobicContact CG-CG1 4.37Å; I202-T204 PolarHBondContact O-N 2.91Å; I202-T204 VanDerWaalsContact O-N 3.15Å
203P83Confident69.9Low90 Ų9089 Ų8958%0.58451%0.512SS*.  trans-61.6115.9179.3-24.234.4000111.7
204T72.3Confident67.4Low78 Ų7889.8 Ų89.848%0.47952%0.523SS..  trans-89.1136.517054.10000110I202 A206I202-T204 PolarHBondContact O-N 2.91Å; I202-T204 VanDerWaalsContact O-N 3.15Å; T204-A206 PolarHBondContact O-N 3.35Å
205T64.2Low64.7Low122 Ų12296.5 Ų96.575%0.74855%0.553SS**SBendtrans-71.7-4.2174.647.10000113.1S207T205-S207 VanDerWaalsContact C-N 3.34Å; T205-S207 PolarHBondContact O-N 2.84Å; T205-S207 VanDerWaalsContact O-N 3.07Å
206A47.5Very low62.3Low60 Ų60103.5 Ų103.550%0.49659%0.589SS.*THydrogen-bonded Turntrans-85.350.6-170.900000114.9T204T204-A206 PolarHBondContact O-N 3.35Å
207S35.6Very low59.8Low108 Ų108106.3 Ų106.376%0.75562%0.615SS**THydrogen-bonded Turntrans-14812.2158.2-166.30000114.7T205 L209T205-S207 VanDerWaalsContact C-N 3.34Å; T205-S207 PolarHBondContact O-N 2.84Å; T205-S207 VanDerWaalsContact O-N 3.07Å; S207-L209 PolarHBondContact O-N 3.02Å
208A33.5Very low57.5Low92 Ų92113.2 Ų113.276%0.7665%0.648SS**  trans-7672.4163.500000109.8
209L41.8Very low55.4Low152 Ų152110.8 Ų110.880%0.79665%0.648SS**  trans-55.4133.7156.6-75.7173000106.9S207 E211S207-L209 PolarHBondContact O-N 3.02Å; L209-E211 PolarHBondContact O-N 3.45Å
210P38.9Very low53.1Low109 Ų109109.3 Ų109.371%0.70865%0.645SS**  trans-59.3120.6169.625.8-32.2000107S212P210-S212 PolarHBondContact O-N 3.01Å
211E41Very low50.6Low187 Ų187111.6 Ų111.687%0.87467%0.666SS**  trans-72.275.2175.4-168.3175.4-165.600108.4L209 S213L209-E211 PolarHBondContact O-N 3.45Å; E211-S213 PolarHBondContact O-N 2.68Å
212S41.9Very low48.2Very low107 Ų107117 Ų11775%0.74869%0.694SS**  trans-68.177.3169.460.20000107.5P210P210-S212 PolarHBondContact O-N 3.01Å
213S41.2Very low46Very low76 Ų76126.3 Ų126.353%0.53173%0.729SS.*  trans-45.5127.7-178.160.10000109.6E211 Q215E211-S213 PolarHBondContact O-N 2.68Å; S213-Q215 VanDerWaalsContact C-N 3.29Å; S213-Q215 PolarHBondContact O-N 3.48Å
214P44.7Very low43.9Very low124 Ų124127.8 Ų127.881%0.80574%0.739SS**  trans-71.288.8-174.627.6-34000109.5L216P214-L216 PolarHBondContact O-N 3.3Å
215Q40.6Very low42.1Very low175 Ų175132.4 Ų132.482%0.81876%0.755SS**  trans-62.9101.1173.6-73-166.7-48.900109.1S213 P217S213-Q215 VanDerWaalsContact C-N 3.29Å; S213-Q215 PolarHBondContact O-N 3.48Å; Q215-P217 WeakPolarHBondContact O-CD 3.41Å
216L44.4Very low41.1Very low152 Ų152135.6 Ų135.680%0.79676%0.761SS**  trans-53.6119.4171.8-73.1160.6000109.1P214 N218P214-L216 PolarHBondContact O-N 3.3Å; L216-N218 VanDerWaalsContact C-N 3.28Å; L216-N218 PolarHBondContact O-N 3.33Å
217P41Very low40.6Very low125 Ų125137.1 Ų137.181%0.81277%0.768SS**  trans-7583.1-178.330.2-34.5000110Q215 N219Q215-P217 WeakPolarHBondContact O-CD 3.41Å; P217-N219 PolarHBondContact O-N 3.37Å
218N42.4Very low41.1Very low165 Ų165139.5 Ų139.588%0.88277%0.772SS**  trans-75.498.4-178.9-130.715.4000110L216L216-N218 VanDerWaalsContact C-N 3.28Å; L216-N218 PolarHBondContact O-N 3.33Å
219N42.8Very low41.5Very low140 Ų140145.3 Ų145.375%0.74978%0.78SS**  trans-49.5141.1177.317730.7000114P217P217-N219 PolarHBondContact O-N 3.37Å
220V45.6Very low41.3Very low114 Ų114143.3 Ų143.369%0.69178%0.779SS**  167.7128.7126.8154.20000111.4
221S40.2Very low41.4Very low95 Ų95142.8 Ų142.866%0.66478%0.778SS**  trans64.3135.1164.3-73.60000118.4
222H39.9Very low41.3Very low176 Ų176139.8 Ų139.882%0.81577%0.772SS**  cis-153.8161.715.7-124.852.1000111.2
223Y42.7Very low41.4Very low206 Ų206140.9 Ų140.981%0.80877%0.774SS**  trans-95.9177174.5-85.2-91.1000111
224P39.1Very low41.5Very low121 Ų121143.3 Ų143.379%0.78679%0.791SS**  cis-131.1177.88.436.1-15.5000117.1
225Q35.1Very low41.3Very low175 Ų175146.2 Ų146.282%0.81879%0.794SS**  trans-87.8156.1169.8-61.9165.1-10500112
226E42.3Very low41.5Very low188 Ų188143.1 Ų143.188%0.87979%0.792SS**  trans-146.7126.7148.9-136.9178.7-176.300114.9
227S39Very low41.5Very low92 Ų92145.4 Ų145.464%0.64380%0.795SS**  trans40.9100.7147.1-61.30000123.4
228L46Very low41.9Very low159 Ų159147.1 Ų147.183%0.83280%0.797SS**  45114.4114.4-63.2164.7000120.5
229K40.5Very low42.2Very low213 Ų213144.9 Ų144.993%0.92679%0.791SS**  -175.3163.2109.9-100158.9-172.5173.10113.9
230S37.2Very low42.5Very low111 Ų111143.3 Ų143.378%0.77679%0.789SS**  trans-98.5148.3-177.5176.20000112.1
231S42Very low42.1Very low98 Ų98143.6 Ų143.669%0.68580%0.796SS**  159.5158.3111.462.10000115.5
232T38Very low42.3Very low123 Ų123144.9 Ų144.976%0.75581%0.805SS**  trans76.289.8150.9-39.70000120.4
233V44.3Very low42.4Very low130 Ų130141.7 Ų141.779%0.78880%0.802SS**  19.8125125.6-172.90000119.2
234S43.9Very low42.4Very low127 Ų127139.3 Ų139.389%0.88880%0.804SS**  trans-162.3149.2134.8-83.50000112.4
235E41Very low42.4Very low185 Ų185142.6 Ų142.686%0.86481%0.808SS**  trans-109.3139.4-171.5175.7-165.5137.200111.5
236S44.7Very low42.8Very low110 Ų110141 Ų14177%0.76980%0.804SS**  trans-173.7130.6153.6-91.20000116.2
237K44.6Very low42.6Very low201 Ų201138.3 Ų138.387%0.87480%0.8SS**  trans64.7112.3140.1-74.3-173173-178.70123.1
238L48Very low42.6Very low160 Ų160140.6 Ų140.684%0.83881%0.805SS**  trans-45.2163135.9-72.5165.5000113.1
239P50.5Low42.1Very low118 Ų118136.8 Ų136.877%0.76681%0.805SS**  cis-148.4-147.347.549.2-26.4000114.3
240P47.5Very low42.1Very low108 Ų108133.2 Ų133.270%0.70180%0.801SS**  -132.3-170.2-121.736.8-12000116.3
241S38.3Very low42.2Very low119 Ų119132.4 Ų132.483%0.83280%0.8SS**  trans67.7101.9156.6-59.50000119.3
242S44.5Very low42.1Very low123 Ų123131.8 Ų131.886%0.8680%0.802SS**  trans-139.7129.3141.254.20000110.1
243S42Very low42.3Very low108 Ų108130.6 Ų130.676%0.75580%0.796SS**  trans-78.1143.6178.850.40000111.6
244N42.3Very low42Very low157 Ų157130.3 Ų130.384%0.8480%0.798SS**  trans-152123.4152.2-92.4-36000109.2
245E39.2Very low41.9Very low189 Ų189133.6 Ų133.688%0.88379%0.792SS**  trans-76.1127.7166.8-67.4174.893.100109.3
246I43.6Very low42.4Very low141 Ų141130 Ų13072%0.72379%0.785SS**  trans-132.9101.9161.6-58.6-177.6000107.9N248I246-N248 PolarHBondContact O-N 2.66Å
247T37.1Very low42.6Very low132 Ų132129.5 Ų129.581%0.8178%0.779SS**  trans-70.6104172.147.90000110.4
248N39.3Very low42.8Very low140 Ų140124.6 Ų124.675%0.74977%0.768SS**  trans-110.692.3165.6-89.8-15.2000109.6I246 V250I246-N248 PolarHBondContact O-N 2.66Å; N248-V250 PolarHBondContact O-N 3.12Å
249G36.3Very low42.3Very low79 Ų79122.3 Ų122.381%0.81477%0.765SS**  trans-73.9104.3170.700000110.6A251G249-A251 PolarHBondContact O-N 3.4Å
250V39.2Very low41.8Very low139 Ų139124.7 Ų124.784%0.84276%0.76SS**  trans-80.994.7173.3-177.40000108.8N248 A252N248-V250 PolarHBondContact O-N 3.12Å; V250-A252 PolarHBondContact O-N 3.01Å
251A39.9Very low41.1Very low93 Ų93125 Ų12577%0.76976%0.761SS**  trans-70.1115.5168.600000109.5G249G249-A251 PolarHBondContact O-N 3.4Å
252A40.4Very low41.1Very low86 Ų86128.6 Ų128.671%0.71176%0.761SS**  trans-67.9138.7172.200000110.2V250 C254V250-A252 PolarHBondContact O-N 3.01Å; A252-C254 PolarHBondContact O-N 3.23Å; A252-C254 VanDerWaalsContact O-N 3.12Å
253P42.3Very low40.5Very low98 Ų98129.7 Ų129.764%0.63676%0.757SS**  trans-70.3108.9178.728-33.4000110.4Y255P253-Y255 HydrophobicContact CB-CE2 4.11Å; P253-Y255 HydrophobicContact CG-CE2 4Å; P253-Y255 WeakPolarHBondContact O-CD2 3.18Å; P253-Y255 PolarHBondContact O-N 2.94Å
254C37.4Very low40.3Very low123 Ų123132 Ų13283%0.83176%0.761SS**  trans-73.8104.3172.9-170.80000109.7A252A252-C254 PolarHBondContact O-N 3.23Å; A252-C254 VanDerWaalsContact O-N 3.12Å
255Y41.1Very low39.9Very low197 Ų197130 Ų13077%0.77376%0.755SS**PPolyproline II helixtrans-80.2122172-73.5-89000109.7P253P253-Y255 HydrophobicContact CB-CE2 4.11Å; P253-Y255 HydrophobicContact CG-CE2 4Å; P253-Y255 WeakPolarHBondContact O-CD2 3.18Å; P253-Y255 PolarHBondContact O-N 2.94Å
256P53Low39.7Very low109 Ų109126.7 Ų126.771%0.70875%0.75SS**PPolyproline II helixtrans-70.7149.317230.4-34.2000110.7
257P48.5Very low39.3Very low100 Ų100125.3 Ų125.365%0.64975%0.753SS**PPolyproline II helixtrans-64151.4172.628.3-34.7000111.1S259P257-S259 PolarHBondContact O-N 2.88Å
258P48.2Very low39.3Very low98 Ų98126.3 Ų126.364%0.63675%0.753SS**PPolyproline II helixtrans-69.3126.3-178.327.9-34.4000111.8Y260P258-Y260 HydrophobicContact CG-CE1 4.23Å; P258-Y260 WeakPolarHBondContact O-CD1 3.3Å; P258-Y260 VanDerWaalsContact O-CE1 3.25Å; P258-Y260 WeakPolarHBondContact O-CE1 3.35Å; P258-Y260 PolarHBondContact O-N 2.92Å
259S38.2Very low39.4Very low112 Ų112128.8 Ų128.878%0.78376%0.76SS**  trans-68.8113.8178.7-52.40000112.5P257 T261P257-S259 PolarHBondContact O-N 2.88Å; S259-T261 PolarHBondContact O-N 3.03Å
260Y40.5Very low39.6Very low167 Ų167135.3 Ų135.366%0.65577%0.766SS**  trans-81.590.6175.8-21.9-80000111.2P258 F262P258-Y260 HydrophobicContact CG-CE1 4.23Å; P258-Y260 WeakPolarHBondContact O-CD1 3.3Å; P258-Y260 VanDerWaalsContact O-CE1 3.25Å; P258-Y260 WeakPolarHBondContact O-CE1 3.35Å; P258-Y260 PolarHBondContact O-N 2.92Å; Y260-F262 PolarHBondContact O-N 3.05Å
261T31.8Very low39.6Very low116 Ų116132.3 Ų132.371%0.71276%0.764SS**  trans-79.1101.7176-51.50000111.1S259 N263S259-T261 PolarHBondContact O-N 3.03Å; T261-N263 PolarHBondContact O-N 2.79Å; T261-N263 VanDerWaalsContact O-N 3.14Å
262F39.2Very low39.6Very low194 Ų194136.9 Ų136.985%0.85177%0.77SS**  trans-72.3100.8170.3-88.3-89.6000111.3Y260 N264Y260-F262 PolarHBondContact O-N 3.05Å; F262-N264 PolarHBondContact O-N 3.41Å
263N31.2Very low39.7Very low145 Ų145138.7 Ų138.778%0.77577%0.771SS**  trans-72.391.5166.3-92-0000110.1T261 T265T261-N263 PolarHBondContact O-N 2.79Å; T261-N263 VanDerWaalsContact O-N 3.14Å; N263-T265 PolarHBondContact O-N 3.42Å
264N37.2Very low39.4Very low156 Ų156139.5 Ų139.583%0.83478%0.777SS**  trans-87102.6171.4-161.321000109.8F262 P266F262-N264 PolarHBondContact O-N 3.41Å; N264-P266 WeakPolarHBondContact O-CD 3.35Å
265T34Very low39.4Very low117 Ų117140.9 Ų140.972%0.71878%0.775SS**  trans-78.8118.1-169.6-54.40000112.9N263 S267N263-T265 PolarHBondContact O-N 3.42Å; T265-S267 PolarHBondContact O-N 3.14Å
266P34.3Very low39.4Very low118 Ų118138.6 Ų138.677%0.76678%0.781SS**  trans-9396.8177.834.6-29.4000111.4N264 N268N264-P266 WeakPolarHBondContact O-CD 3.35Å; P266-N268 PolarHBondContact O-N 3.5Å; P266-N268 VanDerWaalsContact O-N 3.09Å
267S36.8Very low38.7Very low112 Ų112138.3 Ų138.378%0.78378%0.782SS**  trans-84.570.717862.90000113T265T265-S267 PolarHBondContact O-N 3.14Å
268N35.7Very low38.4Very low153 Ų153139.2 Ų139.282%0.81879%0.791SS**PPolyproline II helixtrans-91.9121.7165.9-98.31.4000110.3P266P266-N268 PolarHBondContact O-N 3.5Å; P266-N268 VanDerWaalsContact O-N 3.09Å
269Q43.1Very low38.2Very low192 Ų192139.4 Ų139.490%0.89779%0.794SS**PPolyproline II helixtrans-99.1151.4164-66.8-167.621.400110.3
270F39.9Very low38.6Very low216 Ų216141.8 Ų141.895%0.94780%0.795SS**PPolyproline II helixtrans-80.5150.4-171.8-85.8-116.4000113.2
271G39.4Very low38.8Very low77 Ų77141.6 Ų141.679%0.79480%0.8SS**  trans-167.391.4174.800000112.8
272E38.4Very low39.2Very low189 Ų189141.7 Ų141.788%0.88380%0.803SS**  trans-57.6155.9165.2-112.4174.1102.300111.1
273V43.4Very low39.3Very low123 Ų123139.3 Ų139.375%0.74580%0.804SS**  cis-150.6157.630.2178.30000108.8
274P36.8Very low40.3Very low116 Ų116139.7 Ų139.775%0.75381%0.805SS**  trans-106.7171.7-164.540.8-37.5000118.6
275L36.2Very low41.3Very low152 Ų152137.6 Ų137.680%0.79680%0.799SS**  trans82.1113146-154.694.9000121.4
276V40.7Very low42.3Very low148 Ų148137.8 Ų137.890%0.89780%0.803SS**  -157.6163126.3-99.40000110
277S38.7Very low42.9Very low103 Ų103137.4 Ų137.472%0.7280%0.803SS**  trans-117.4-175-163.6-48.80000114.8
278S43.2Very low43.6Very low120 Ų120137.7 Ų137.784%0.83981%0.805SS**  trans87.3144.6163.678.50000118.4
279S44.3Very low44.6Very low102 Ų102139.6 Ų139.671%0.71381%0.806SS**  cis-169.5157.7-27.5-157.40000111.7
280M46.3Very low44.8Very low162 Ų162135.5 Ų135.580%0.79880%0.796SS**  trans64.7164.9162.6-48.5-166.8116.400117.7
281E44.9Very low45Very low162 Ų162132.8 Ų132.876%0.75779%0.79SS**  cis-163.9147.5-42.2-171.9166141.800106.9
282P38.8Very low45.1Very low118 Ų118134.3 Ų134.377%0.76679%0.786SS**  trans-93.6166.6-163.235.3-35.6000116.3
283T42.5Very low45.1Very low144 Ų144131 Ų13188%0.88378%0.779SS**  trans-150.3159.1169.8-66.60000111.4
284I52Low45.1Very low154 Ų154131.7 Ų131.779%0.7978%0.784SS**  trans-106.8150.7-157.2-76.9165.9000112.8
285P58.1Low45.1Very low111 Ų111136.2 Ų136.272%0.72179%0.787SS**  trans-84-172.1-176.136.9-40.8000114
286P55.5Low45.4Very low121 Ų121134.1 Ų134.179%0.78678%0.783SS**  -157.4164.6104.941-22.9000119.5
287S45.4Very low45.4Very low110 Ų110133 Ų13377%0.76978%0.776SS**  trans69116.5136.2177.50000123.8
288S52.9Low45.3Very low118 Ų118136.3 Ų136.383%0.82578%0.78SS**  -158171.9120.158.20000112.2
289K56.2Low45.4Very low194 Ų194137.5 Ų137.584%0.84378%0.783SS**  trans-137.1-172.9-166.2-64.7-176.7177.5179.80110.8
290P48.2Very low45.2Very low105 Ų105137.7 Ų137.768%0.68278%0.781SS**  -138173.1-64.141.3-25.6000115.8
291L42.4Very low44.8Very low160 Ų160135.8 Ų135.884%0.83878%0.779SS**  trans64.2168.9154.2-103.166.9000118.8
292P42.4Very low44.6Very low108 Ų108136 Ų13670%0.70179%0.785SS**  cis-130.5165.2-8.639-22000117.8
293T37.8Very low44.6Very low121 Ų121139.4 Ų139.474%0.74278%0.784SS**  trans8134147-45.60000121.9
294T44.2Very low44.6Very low137 Ų137142.8 Ų142.884%0.8479%0.787SS**  trans-176.2136.9131.9-78.90000112.8
295Y36.2Very low43.9Very low210 Ų210141.5 Ų141.582%0.82478%0.781SS**  trans-84.4162.6168.6-88.2-91.4000110.4
296P42.6Very low43.2Very low109 Ų109147 Ų14771%0.70879%0.789SS**  cis-160.6-168.448.144.5-21000119.2
297T40.7Very low42.5Very low123 Ų123145.2 Ų145.276%0.75578%0.784SS**  trans85.2142.4145.8-58.10000121.3
298Q37.6Very low42.2Very low173 Ų173149.5 Ų149.581%0.80879%0.792SS**  trans-70.6152.2-176.6-49.1147-65.800114.5
299V45.5Very low41.6Very low146 Ų146149.5 Ų149.589%0.88579%0.792SS**  trans-161.1160.2130.8-98.30000109.1
300P38.6Very low40.7Very low106 Ų106145.7 Ų145.769%0.68879%0.79SS**  trans-128.9179.2-133.642-27.7000117.1
301V38.4Very low40.8Very low122 Ų122147.3 Ų147.374%0.73980%0.797SS**  trans55.7132163.1-65.40000119.6
302D40.6Very low40.6Very low165 Ų165145.1 Ų145.188%0.88279%0.793SS**  trans-139.7151.2134.7-134.5-30.4000110.2
303Y38.6Very low40.2Very low190 Ų190146.2 Ų146.275%0.74580%0.803SS**  trans-104.1132.5-168.8-108.8-105.3000111.8
304F43.4Very low40.5Very low216 Ų216145.8 Ų145.895%0.94781%0.805SS**  trans-130.3137.6151.4-93.6-83.2000110.9
305N36.1Very low40Very low127 Ų127143.5 Ų143.568%0.67980%0.8SS**  trans-129.2127.5-161.4171.322000109.9
306Y43.2Very low40.2Very low227 Ų227143.3 Ų143.389%0.8980%0.804SS**  trans-139.998.2169-106.9-82000112.9
307A42.2Very low39.8Very low82 Ų82144.6 Ų144.668%0.67881%0.81SS**  trans35.4100.8147.800000119.2
308H37.6Very low40Very low200 Ų200147.6 Ų147.693%0.92682%0.815SS**PPolyproline II helixtrans-69.6140.1151-88.6-158.2000111.1
309S42Very low39.8Very low118 Ų118146.2 Ų146.283%0.82581%0.813SS**PPolyproline II helixtrans-103.1142.7160.8-172.90000109.5
310S36.7Very low39.7Very low114 Ų114144.1 Ų144.180%0.79781%0.805SS**PPolyproline II helixtrans-98.5137.8-173.451.20000112.9
311V49.5Very low39.7Very low140 Ų140146.3 Ų146.385%0.84881%0.811SS**  trans-138.1141.6165.2-104.40000109.4
312P38.3Very low40.4Very low114 Ų114147.3 Ų147.374%0.7481%0.811SS**  trans-90.3149.7-160.934.8-36.4000114.4S314P312-S314 PolarHBondContact O-N 3.04Å
313S34.8Very low41.2Very low130 Ų130144.7 Ų144.791%0.90980%0.803SS**  trans-68.7115.2170.9-54.60000111.7
314S43.1Very low42.3Very low113 Ų113141.1 Ų141.179%0.7980%0.803SS**  trans-91.3117.5167.7-62.20000109.7P312P312-S314 PolarHBondContact O-N 3.04Å
315A35.2Very low43.2Very low89 Ų89136.8 Ų136.874%0.73680%0.796SS**  trans-76.2134.1-179.700000111.9
316F39.3Very low44.7Very low205 Ų205134.9 Ų134.990%0.89980%0.798SS**  trans-129.7100.9161-117-87.5000109.4
317T35Very low45.5Very low136 Ų136130.2 Ų130.283%0.83480%0.796SS**  trans-84112.617349.10000109.4
318Q43.9Very low46.2Very low187 Ų187134.1 Ų134.187%0.87480%0.804SS**  trans-118.8134.3162.4-162.9165.47.100109.7
319N33.5Very low47.3Very low143 Ų143129.9 Ų129.977%0.76580%0.795SS**  trans-106.3100.3-155.3-166.681.8000111.5
320S43.8Very low47.4Very low102 Ų102130.8 Ų130.871%0.71380%0.798SS**  trans-122.293.317654.10000111.2I322S320-I322 PolarHBondContact O-N 3.48Å; S320-I322 VanDerWaalsContact O-N 3.12Å
321N37.7Very low47.4Very low152 Ų152128.7 Ų128.781%0.81379%0.794SS**  trans-66.6104171.6-87.3-20.3000110.4
322I53.2Low47.1Very low144 Ų144130.4 Ų130.474%0.73880%0.798SS**  trans-127.1117.6162.8-56.5179.5000106.5S320S320-I322 PolarHBondContact O-N 3.48Å; S320-I322 VanDerWaalsContact O-N 3.12Å
323P57.5Low47Very low109 Ų109131.2 Ų131.271%0.70880%0.8SS**PPolyproline II helixtrans-71.2149.317930.2-34.3000110.8
324P62.3Low47.2Very low116 Ų116132.3 Ų132.375%0.75380%0.796SS**PPolyproline II helixtrans-66.1146.6175.828.8-34.9000111.1
325P62.4Low47Very low124 Ų124133.6 Ų133.681%0.80579%0.793SS**PPolyproline II helixtrans-64.2146.817427.9-34.3000111.2
326A68.1Low47.2Very low87 Ų87138.5 Ų138.572%0.71980%0.798SS**PPolyproline II helixtrans-69.7147.7-177.200000112.4L328A326-L328 PolarHBondContact O-N 2.84Å
327P58.3Low47Very low129 Ų129134 Ų13484%0.83879%0.792SS**PPolyproline II helixtrans-67.8132.6176.828.5-34.5000111.2
328L58Low47.5Very low164 Ų164136 Ų13686%0.85979%0.794SS**PPolyproline II helixtrans-71.2144.3174.3-71170000111.1A326A326-L328 PolarHBondContact O-N 2.84Å
329P61.1Low47.2Very low112 Ų112131.3 Ų131.373%0.72778%0.78SS**PPolyproline II helixtrans-72.7144.6-178.129.8-35.1000112.1G331P329-G331 PolarHBondContact O-N 3.17Å
330P42.8Very low47.1Very low137 Ų137130.6 Ų130.689%0.8979%0.786SS**SBendtrans-76.2118.4177.330.5-33.2000110.8
331G38.2Very low46.9Very low69 Ų69133.1 Ų133.171%0.71179%0.79SS**  trans173.637.1-178.300000120.2P329P329-G331 PolarHBondContact O-N 3.17Å
332L43.4Very low47Very low177 Ų177131.2 Ų131.293%0.92779%0.788SS**  trans-136.1116.2156.9-77.8-179.1000110.2
333T36.4Very low46.2Very low130 Ų130129.9 Ų129.980%0.79879%0.792SS**  trans-121.6148.2176.146.40000109.8
334N37.3Very low45.5Very low154 Ų154130.5 Ų130.582%0.82480%0.796SS**  trans65.9160.7-167.7-51.9-36.8000112.1
335I40.7Very low44.4Very low139 Ų139130.7 Ų130.771%0.71380%0.8SS**  cis-134.416920.3-53160.9000110
336F39.3Very low43.2Very low192 Ų192131.7 Ų131.784%0.84280%0.803SS**  trans89.973.5169.8-56.7-71.7000118.5
337S34.3Very low41.7Very low112 Ų112134.1 Ų134.178%0.78381%0.809SS**  trans-74.4169.9139.4-50.30000111
338M44.5Very low40.5Very low177 Ų177131.4 Ų131.487%0.87281%0.805SS**  trans110.9145.4167.9-62.3-87.6-79.500114.5
339P38.4Very low39.4Very low89 Ų89127.5 Ų127.558%0.57880%0.804SS**  cis-134.3160-4736.7-21.8000112.7I341P339-I341 PolarHBondContact O-N 3.15Å
340S30.5Very low38.5Very low127 Ų127128.7 Ų128.789%0.88881%0.809SS**  trans-65.2130.8171.3-42.60000111.3
341I40.5Very low38.4Very low155 Ų155128 Ų12880%0.79580%0.804SS**  trans-119.7128.3172.2-71.2-179.4000110.1P339P339-I341 PolarHBondContact O-N 3.15Å
342S39.4Very low38.3Very low112 Ų112130.6 Ų130.678%0.78381%0.806SS**PPolyproline II helixtrans-76.1151.7179.3-43.40000112.5
343S36.8Very low37.9Very low116 Ų116130 Ų13081%0.81180%0.803SS**PPolyproline II helixtrans-74144.1173.343.40000113.1
344P43.9Very low37.9Very low122 Ų122128.4 Ų128.479%0.79280%0.797SS**PPolyproline II helixtrans-95.6142.6164.835.2-30.7000111.8
345S38.8Very low38.1Very low120 Ų120125.6 Ų125.684%0.83979%0.789SS**PPolyproline II helixtrans-76.1147.3-178-53.40000113.9
346V36.2Very low38.1Very low145 Ų145126.5 Ų126.588%0.87980%0.796SS**PPolyproline II helixtrans-82.6127.8168.5176.50000110.5
347V36.2Very low38.1Very low138 Ų138121.1 Ų121.184%0.83679%0.787SS**  trans-136.6124.9158.5-178.10000107.4
348G33.9Very low38.5Very low73 Ų73121.2 Ų121.275%0.75379%0.788SS**  trans-92.6165.6-175.800000114.3
349G35.9Very low38.2Very low81 Ų81119.7 Ų119.784%0.83578%0.782SS**  trans-167.4103173.200000112.4
350V41.3Very low38.4Very low138 Ų138122.6 Ų122.684%0.83679%0.791SS**  trans-88.7158.5165.8-69.20000110
351P41.3Very low38.9Very low121 Ų121121.8 Ų121.879%0.78679%0.786SS**  -145.6133.310935.2-19.7000116.3
352V34.8Very low39.1Very low124 Ų124120.1 Ų120.175%0.75279%0.785SS**  15.6127129-179.60000118.9
353L36.7Very low39.4Very low164 Ų164123.5 Ų123.586%0.85979%0.788SS**  -157159.5128.3-114142.1000112.7
354S35.2Very low39.7Very low97 Ų97122.5 Ų122.568%0.67878%0.781SS**  trans-48.4169.2-171.4-47.30000117.3
355S41.8Very low39.6Very low95 Ų95122.3 Ų122.366%0.66478%0.778SS**  cis-159.9166.732.4-500000115.5
356D40Very low39.7Very low158 Ų158125.9 Ų125.985%0.84578%0.778SS**  trans62.9161.7152.1-63.1-47.5000120.6
357A39.9Very low39.9Very low79 Ų79124.4 Ų124.465%0.65377%0.774SS**  cis-173.1123.8-41.100000109.4
358S42Very low40.1Very low115 Ų115124.3 Ų124.380%0.80477%0.774SS**  trans152154.3164.5-810000110.4
359L39.5Very low40.5Very low144 Ų144124.3 Ų124.375%0.75477%0.774SS**  cis-175.7148.6-33.1-117.4165000106.5
360I42.5Very low40.8Very low151 Ų151128.2 Ų128.277%0.77478%0.776SS**  trans69.3132.5166.1-57.8155.3000114.7
361S40.5Very low40.6Very low110 Ų110126.1 Ų126.177%0.76977%0.772SS**  cis-151.4166.9-5.7-118.80000111.2
362P43.7Very low40.6Very low119 Ų119126.5 Ų126.577%0.77378%0.775SS**  trans-114.6159.8-170.540.4-31.4000115.9
363E47.5Very low40.6Very low184 Ų184129.2 Ų129.286%0.8678%0.779SS**  trans-147.8135.6154.6-155.8166.9143.600114.2
364S41.5Very low40.6Very low95 Ų95132.6 Ų132.666%0.66478%0.783SS**  trans4.2148.5149.9-48.60000121.5
365T42.3Very low40.8Very low117 Ų117133.4 Ų133.472%0.71879%0.788SS**  cis-165.7139.82.8100000114.2
366K41.5Very low40.4Very low196 Ų196137.7 Ų137.785%0.85280%0.798SS**  trans39.9118.6142.8-64175.4-178.5178.90122.9
367S40.5Very low40.6Very low113 Ų113139.8 Ų139.879%0.7980%0.799SS**  175.795.4116-173.70000110.5
368V39.7Very low40.4Very low137 Ų137142.6 Ų142.683%0.8380%0.804SS**  60.9116.288.2-178.20000114.3
369G43.3Very low40.3Very low73 Ų73144.3 Ų144.375%0.75380%0.802SS**  trans179.636.8-177.400000119.4
370N41.2Very low40.4Very low163 Ų163143.4 Ų143.487%0.87281%0.805SS**  trans49.2132.2163.5-63.8-2.4000122.6
371A37.3Very low40.2Very low93 Ų93144.8 Ų144.877%0.76981%0.808SS**  trans-124.1171.9156.500000109.6
372P40.8Very low40.1Very low130 Ų130147.9 Ų147.984%0.84481%0.812SS**  -147.3169103.538.3-22.7000116
373Q34.8Very low40Very low180 Ų180147 Ų14784%0.84181%0.809SS**  trans-91164.3174.1-56.4170.2-8800112.9
374Y37.3Very low39.6Very low236 Ų236143.4 Ų143.493%0.92580%0.804SS**  trans-175154133.1-85.7-57000107.2
375S38.6Very low39.5Very low114 Ų114143.3 Ų143.380%0.79781%0.809SS**  cis-154.8171.3-4.5480000109.6
376Q33.8Very low39.4Very low184 Ų184145.4 Ų145.486%0.8681%0.811SS**  trans-126.1142.8-169.7-174.4-177.69.500113.1
377F43.7Very low39.2Very low202 Ų202144.1 Ų144.189%0.88680%0.802SS**  trans-153.5162.3167.5-94.3-95.4000108.6
378N37.2Very low39.1Very low139 Ų139148.3 Ų148.374%0.74381%0.806SS**  -169148.8-51-179.353000106.1
379I39Very low39.2Very low151 Ų151149.5 Ų149.577%0.77480%0.802SS**  trans-122.9150.4-172.8-53.6170.4000110.8
380P41.3Very low39.2Very low125 Ų125151.1 Ų151.181%0.81280%0.8SS**  trans-125.4168.615332.5-17.4000114.3
381Q37.9Very low39.2Very low180 Ų180149.8 Ų149.884%0.84180%0.797SS**  trans-137.2153.4-156.6176.2-170.65.200112.4
382M40.2Very low39.2Very low174 Ų174150.5 Ų150.586%0.85779%0.792SS**  trans-140.7126.1163.1-65.9-173.874.300107.7
383S40Very low39.1Very low101 Ų101151.8 Ų151.871%0.70679%0.792SS**  78.9132.266.1-620000113.3
384S40.4Very low39.5Very low108 Ų108148.4 Ų148.476%0.75579%0.788SS**  cis-175.3143.2-1.948.70000114.7
385A39.7Very low39.5Very low93 Ų93144.5 Ų144.577%0.76978%0.783SS**  trans63.9167.5150.900000119.2
386Q39.5Very low39.8Very low162 Ų162144.4 Ų144.476%0.75778%0.779SS**  cis-14615918.3-83-168.3-4.600115.4
387Y36.5Very low40.1Very low169 Ų169141.3 Ų141.366%0.66377%0.773SS**  trans12.9147.2150.4-52.4-68.1000122.4
388F38.9Very low40Very low201 Ų201136.6 Ų136.688%0.88277%0.765SS**  -152.1-177.559-103.9-92.2000115.9
389H42.5Very low40.3Very low161 Ų161136.6 Ų136.675%0.74577%0.77SS**  trans-119.3170.5-159.7-84.3-88.7000117
390P43.6Very low40.2Very low107 Ų107137.5 Ų137.570%0.69577%0.773SS**  trans-115.8-175.1-163.744.4-35.6000116.9
391V41.1Very low40.6Very low135 Ų135139.5 Ų139.582%0.81878%0.775SS**  trans-147169175.1172.60000108
392T36.8Very low40.8Very low109 Ų109135.3 Ų135.367%0.66977%0.766SS**  -174.6172.5-83.637.30000108.6
393D39Very low41.5Very low157 Ų157134.4 Ų134.484%0.8476%0.764SS**  trans66.3143.5178.7-71.3-34.7000117.4
394S42Very low42.2Very low109 Ų109136 Ų13676%0.76277%0.772SS**  cis-153.8169.6-7.3500000113
395L38.1Very low42.9Very low154 Ų154134.7 Ų134.781%0.80678%0.775SS**  trans-78.9172.8-177.6-100.781.9000113.2
396P44.3Very low44Very low111 Ų111137.8 Ų137.872%0.72178%0.776SS**  cis-155.81524041.9-18.7000122.5
397T39.9Very low45.1Very low119 Ų119135.2 Ų135.273%0.7377%0.774SS**  70.7141.4129.8-59.20000123.8
398S42.9Very low46.3Very low104 Ų104133.5 Ų133.573%0.72778%0.783SS**  trans77.8133.6170.4-65.20000117.6
399T43Very low47.2Very low138 Ų138130.7 Ų130.785%0.84778%0.776SS**  cis-150.7141.6-5.36.80000109.7
400M36.9Very low47.9Very low170 Ų170130.6 Ų130.684%0.83778%0.781SS**  trans-90.4136.4-176.9-76.1-77.5-156.300113.3
401I49.3Very low48.7Very low167 Ų167130.7 Ų130.786%0.85678%0.78SS**  trans-126.6118.3152.3-65.1177.3000105.9
402S43.2Very low49.4Very low92 Ų92133.5 Ų133.564%0.64378%0.781SS**  trans-117.8116.4-168.1-53.70000111.7
403L54.3Low50.4Low155 Ų155136.2 Ų136.281%0.81279%0.788SS**  trans-86.6138.9158.5-8176.5000108.6
404P54.4Low51.9Low134 Ų134134 Ų13487%0.8778%0.782SS**SBendtrans-73.1137.2176.5-13.629000111.6
405G54.3Low53Low81 Ų81134.2 Ų134.284%0.83578%0.781SS**SBendtrans132.7-11.8158.600000118.3
406M63.6Low53.4Low158 Ų158135.3 Ų135.378%0.77879%0.787SS**  trans-124.1144.7179.3-78.9-179.162.700113.2
407P61.8Low53.9Low109 Ų109138 Ų13871%0.70879%0.79SS**  trans-70.3152.7163.732.3-34.4000110.5L409P407-L409 PolarHBondContact O-N 2.62Å
408P62.7Low54.3Low132 Ų132138 Ų13886%0.85780%0.795SS**  trans-69.5128.4177.928.7-34.1000111.5
409L56.7Low54.6Low143 Ų143141 Ų14175%0.74980%0.801SS**  trans-87.8106.7165.9-94.7161.6000109P407 V411P407-L409 PolarHBondContact O-N 2.62Å; L409-V411 HydrophobicContact CB-CG2 4.29Å; L409-V411 PolarHBondContact O-N 2.88Å
410D58.8Low54.8Low158 Ų158141.3 Ų141.385%0.84580%0.798SS**  trans-76.587.9175.5-174.516.6000110.6
411V59.6Low55.4Low110 Ų110139.8 Ų139.867%0.66779%0.793SS**  trans-98.192.4178.5-175.20000109.7L409 M413L409-V411 HydrophobicContact CB-CG2 4.29Å; L409-V411 PolarHBondContact O-N 2.88Å; V411-M413 PolarHBondContact O-N 3Å
412K55.2Low55.6Low193 Ų193137.3 Ų137.384%0.83979%0.79SS**  trans-66.399.2177.3-170.4170.4-172.5168.60111.7
413M58.7Low56Low167 Ų167139.1 Ų139.182%0.82380%0.798SS**PPolyproline II helixtrans-62.9142.7172.9-74.6-171.6173.600111.7V411V411-M413 PolarHBondContact O-N 3Å
414P70.5Confident56Low109 Ų109139.6 Ų139.671%0.70880%0.801SS**PPolyproline II helixtrans-72161.2167.732.4-35000111.3
415P63.8Low55.9Low115 Ų115141.7 Ų141.775%0.74780%0.799SS**PPolyproline II helixtrans-63.7140178.9-20.333.1000113.1E417P415-E417 PolarHBondContact O-N 2.84Å
416L47.5Very low55.8Low177 Ų177143.5 Ų143.593%0.92780%0.799SS**  trans-83.188.4167.6-79.4171.8000110.4
417E55.7Low55.2Low167 Ų167145 Ų14578%0.7883%0.825SS**  trans-119.7158.3163.2-66.3-168.211400110.5P415P415-E417 PolarHBondContact O-N 2.84Å
418S46.8Very low54.9Low119 Ų119146.8 Ų146.883%0.83283%0.831SS**  trans74.632.5175.175.90000119.6N420S418-N420 PolarHBondContact O-N 3.41Å
419L49.1Very low54.4Low166 Ų166147.6 Ų147.687%0.86983%0.83SS**  trans-85.679.4148.4-92.2175.2000110.1
420N48.7Very low54.3Low146 Ų146147.8 Ų147.878%0.78183%0.834SS**  trans-97104.9176.4-158.85.2000109.9S418 S422S418-N420 PolarHBondContact O-N 3.41Å; N420-S422 PolarHBondContact O-N 3.32Å
421L49.7Very low54.1Low137 Ų137147.2 Ų147.272%0.71783%0.833SS**  trans-80.298.7-175.9-127.376.9000110.6T423L421-T423 PolarHBondContact O-N 3.46Å
422S52.3Low53.7Low116 Ų116149.6 Ų149.681%0.81184%0.844SS**  trans-73.168.6175.2-63.40000112.6N420 N424N420-S422 PolarHBondContact O-N 3.32Å; S422-N424 PolarHBondContact O-N 3.44Å
423T51.3Low53.6Low130 Ų130146.7 Ų146.780%0.79884%0.844SS**  trans-67115.6157.430.90000109.1L421L421-T423 PolarHBondContact O-N 3.46Å
424N54.7Low53.3Low164 Ų164145.2 Ų145.288%0.87785%0.846SS**  trans-118.9140.3164.8-155-3.1000109.3S422S422-N424 PolarHBondContact O-N 3.44Å
425Q53.3Low51.9Low178 Ų178148 Ų14883%0.83286%0.856SS**  trans-88.3157.7-166.9-67.7-1763.300112.6S427Q425-S427 PolarHBondContact O-N 3.09Å
426S52.4Low50.9Low120 Ų120150.8 Ų150.884%0.83987%0.865SS**  trans-67.8120.2165.352.40000111.5
427S49.8Very low51.3Low189 Ų189148.4 Ų148.4100%1.32286%0.86SS**  trans-1630133.8-167.50000111.5Q425Q425-S427 PolarHBondContact O-N 3.09Å

Retrieved 427 of 427 residues in 429.2 ms (Link to these results)

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