A0A087YPY0_POEFO Loading...

RING-type E3 ubiquitin transferase

AlphaFold DB , UniProt , Accession A0A087YPY0, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 679 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
1M32Very low40.6Very low246 Ų246115.3 Ų115.3100%1.21274%0.743SS**  0114.50-70-171-158.200107.6A3M1-A3 PolarHBondContact O-N 3.02Å
2A29.4Very low41.9Very low104 Ų104113.6 Ų113.686%0.8672%0.723SS**  trans-69.7119.6178.400000109A4A2-A4 PolarHBondContact O-N 3.16Å
3A28Very low43.5Very low97 Ų97107.9 Ų107.980%0.80268%0.682SS**  trans-66.6119.4168.400000107.7M1 C5M1-A3 PolarHBondContact O-N 3.02Å; A3-C5 PolarHBondContact O-N 3.27Å
4A32.1Very low44.9Very low103 Ų103108.1 Ų108.185%0.85166%0.663SS**  trans-60.7103.1172.500000108.4A2 S6A2-A4 PolarHBondContact O-N 3.16Å; A4-S6 PolarHBondContact O-N 3.26Å
5C30.7Very low46.4Very low123 Ų123110.8 Ų110.883%0.83167%0.665SS**  trans-70.5108.7169.4-159.50000106.6A3 S7A3-C5 PolarHBondContact O-N 3.27Å; C5-S7 PolarHBondContact O-N 3.49Å
6S36.4Very low48Very low99 Ų99108.1 Ų108.169%0.69265%0.649SS**  trans-50.4124.5170.749.90000109.3A4 L8A4-S6 PolarHBondContact O-N 3.26Å; S6-L8 PolarHBondContact O-N 3.1Å; S6-L8 VanDerWaalsContact O-N 3.09Å
7S43.8Very low49.7Very low119 Ų119102.8 Ų102.883%0.83262%0.616SS**  trans-58.5113174.251.50000109.3C5C5-S7 PolarHBondContact O-N 3.49Å
8L51.2Low51.5Low118 Ų11899.8 Ų99.862%0.61860%0.595SS**  trans-60.3135.8170.1-75.6154.7000108.8S6 P10 M13S6-L8 PolarHBondContact O-N 3.1Å; S6-L8 VanDerWaalsContact O-N 3.09Å; L8-P10 WeakPolarHBondContact O-CD 3.42Å; L8-M13 HydrophobicContact CB-CG 3.87Å; L8-M13 HydrophobicContact CB-SD 3.74Å; L8-M13 HydrophobicContact CD1-SD 4.14Å
9D53.3Low53.1Low89 Ų8994.6 Ų94.648%0.47656%0.564SS.*  trans-59.4120.6175.6-176.6-13.2000109.5D11 L12 M13D9-D11 PolarHBondContact O-N 2.83Å; D9-D11 PolarHBondContact OD1-N 3.4Å; D9-L12 HydrophobicContact CB-CB 3.94Å; D9-L12 PolarHBondContact O-N 2.98Å; D9-L12 VanDerWaalsContact O-N 3.17Å; D9-M13 PolarHBondContact O-N 3.25Å
10P54.9Low54.3Low79 Ų7992.9 Ų92.951%0.51356%0.555SS.*Hα-helixtrans-63.4-21.8-177.224.3-33.7000113.6L8 R14L8-P10 WeakPolarHBondContact O-CD 3.42Å; P10-R14 PolarHBondContact O-N 3.2Å
11D54.5Low55.4Low91 Ų9191.7 Ų91.749%0.48755%0.545SS..Hα-helixtrans-80.9-37.6175.5-71.6-26.1000111.1D9 M13 R14 E15D9-D11 PolarHBondContact O-N 2.83Å; D9-D11 PolarHBondContact OD1-N 3.4Å; D11-M13 VanDerWaalsContact C-N 3.35Å; D11-M13 PolarHBondContact O-N 3.2Å; D11-R14 WeakPolarHBondContact O-CB 3.25Å; D11-R14 PolarHBondContact O-N 2.96Å; D11-R14 VanDerWaalsContact O-N 3.17Å; D11-R14 IonicContact OD1-CZ 2.74Å; D11-R14 IonicContact OD1-NH1 2.9Å; D11-R14 IonicContact OD1-NH2 3.72Å; D11-R14 PolarHBondContact OD1-NH2 3.11Å; D11-E15 PolarHBondContact O-N 3.42Å; D11-E15 VanDerWaalsContact O-N 3.12Å
12L56.3Low57.6Low95 Ų9582.1 Ų82.150%0.49750%0.502SS..Hα-helixtrans-65.7-37.6172-170.569.3000111.9D9 R14 E15 V16D9-L12 HydrophobicContact CB-CB 3.94Å; D9-L12 PolarHBondContact O-N 2.98Å; D9-L12 VanDerWaalsContact O-N 3.17Å; L12-R14 VanDerWaalsContact C-N 3.26Å; L12-R14 PolarHBondContact O-N 2.87Å; L12-E15 PolarHBondContact O-N 2.95Å; L12-V16 WeakPolarHBondContact O-CG2 3.37Å; L12-V16 PolarHBondContact O-N 3.29Å
13M62.7Low59.7Low40 Ų4082.8 Ų82.820%0.19749%0.491CS..Hα-helixtrans-63.5-34.5173.5-74.8-161.863.200112.3L8 D9 D11 V16 L17 T88L8-M13 HydrophobicContact CB-CG 3.87Å; L8-M13 HydrophobicContact CB-SD 3.74Å; L8-M13 HydrophobicContact CD1-SD 4.14Å; D9-M13 PolarHBondContact O-N 3.25Å; D11-M13 VanDerWaalsContact C-N 3.35Å; D11-M13 PolarHBondContact O-N 3.2Å; M13-V16 PolarHBondContact O-N 2.89Å; M13-L17 HydrophobicContact CE-CD1 4.24Å; M13-L17 WeakPolarHBondContact O-CB 3.35Å; M13-L17 WeakPolarHBondContact O-CG 3.48Å; M13-L17 PolarHBondContact O-N 2.69Å; M13-L17 VanDerWaalsContact O-N 3.12Å; M13-T88 HydrophobicContact CE-CG2 3.44Å; M13-T88 VanDerWaalsContact CE-CG2 3.44Å
14R63Low62Low111 Ų11183.6 Ų83.642%0.41948%0.478SS..Hα-helixtrans-68.6-43.7178.4-163174.1-48.4142.228111.5P10 D11 L12 V16 L17 E18P10-R14 PolarHBondContact O-N 3.2Å; D11-R14 WeakPolarHBondContact O-CB 3.25Å; D11-R14 PolarHBondContact O-N 2.96Å; D11-R14 VanDerWaalsContact O-N 3.17Å; D11-R14 IonicContact OD1-CZ 2.74Å; D11-R14 IonicContact OD1-NH1 2.9Å; D11-R14 IonicContact OD1-NH2 3.72Å; D11-R14 PolarHBondContact OD1-NH2 3.11Å; L12-R14 VanDerWaalsContact C-N 3.26Å; L12-R14 PolarHBondContact O-N 2.87Å; R14-V16 VanDerWaalsContact C-N 3.27Å; R14-V16 PolarHBondContact O-N 3.47Å; R14-L17 PolarHBondContact O-N 2.85Å; R14-E18 VanDerWaalsContact CD-OE1 3.28Å; R14-E18 WeakPolarHBondContact CD-OE1 3.28Å; R14-E18 HydrophobicContact CG-CG 4.09Å; R14-E18 WeakPolarHBondContact CG-OE1 3.47Å; R14-E18 WeakPolarHBondContact O-CB 3.48Å; R14-E18 WeakPolarHBondContact O-CG 3.45Å; R14-E18 PolarHBondContact O-N 3.47Å
15E68Low64.1Low148 Ų14882.1 Ų82.169%0.69246%0.459SS*.Hα-helixtrans-60.1-35.1175.2-70.6-176173.100113.2D11 L12D11-E15 PolarHBondContact O-N 3.42Å; D11-E15 VanDerWaalsContact O-N 3.12Å; L12-E15 PolarHBondContact O-N 2.95Å
16V71.8Confident66.5Low67 Ų6776.7 Ų76.741%0.40642%0.421SS..Hα-helixtrans-77.7-29.7179.5174.60000112.3L12 M13 R14 I84L12-V16 WeakPolarHBondContact O-CG2 3.37Å; L12-V16 PolarHBondContact O-N 3.29Å; M13-V16 PolarHBondContact O-N 2.89Å; R14-V16 VanDerWaalsContact C-N 3.27Å; R14-V16 PolarHBondContact O-N 3.47Å; V16-I84 HydrophobicContact CG1-CD1 4.48Å
17L77.4Confident68.5Low18 Ų1874.7 Ų74.79%0.09440%0.402CS..Hα-helixtrans-99-8-173.3-66.1-179.5000114.2M13 R14 T25 Y26 V81 I84 I85 T88M13-L17 HydrophobicContact CE-CD1 4.24Å; M13-L17 WeakPolarHBondContact O-CB 3.35Å; M13-L17 WeakPolarHBondContact O-CG 3.48Å; M13-L17 PolarHBondContact O-N 2.69Å; M13-L17 VanDerWaalsContact O-N 3.12Å; R14-L17 PolarHBondContact O-N 2.85Å; L17-T25 HydrophobicContact CB-CG2 4.36Å; L17-T25 CarbonylContact O-C 3.58Å; L17-T25 WeakPolarHBondContact O-CA 3.46Å; L17-Y26 VanDerWaalsContact C-CD2 3.45Å; L17-Y26 WeakPolarHBondContact O-CD2 3.32Å; L17-Y26 PolarHBondContact O-N 3.44Å; L17-V81 HydrophobicContact CD2-CG1 4.17Å; L17-I84 HydrophobicContact CD1-CG2 4.35Å; L17-I84 HydrophobicContact CD2-CB 4.19Å; L17-I84 HydrophobicContact CD2-CG2 3.81Å; L17-I84 HydrophobicContact CG-CG2 4.45Å; L17-I85 HydrophobicContact CD2-CD1 4.47Å; L17-I85 HydrophobicContact CD2-CG1 3.75Å; L17-T88 HydrophobicContact CD1-CG2 4.16Å
18E81.6Confident70.1Confident50 Ų5073.4 Ų73.423%0.23438%0.383CS..BIsolated β-bridgetrans-105.7147.5178.7-69.8178179.500112.5R14 P20 E24 Y26R14-E18 VanDerWaalsContact CD-OE1 3.28Å; R14-E18 WeakPolarHBondContact CD-OE1 3.28Å; R14-E18 HydrophobicContact CG-CG 4.09Å; R14-E18 WeakPolarHBondContact CG-OE1 3.47Å; R14-E18 WeakPolarHBondContact O-CB 3.48Å; R14-E18 WeakPolarHBondContact O-CG 3.45Å; R14-E18 PolarHBondContact O-N 3.47Å; E18-P20 WeakPolarHBondContact O-CD 3.36Å; E18-E24 WeakPolarHBondContact CA-O 3.46Å; E18-Y26 VanDerWaalsContact C-CE2 3.5Å; E18-Y26 VanDerWaalsContact O-CE2 3.28Å; E18-Y26 WeakPolarHBondContact O-CE2 3.31Å
19C82.2Confident71.4Confident0 Ų073.8 Ų73.80%039%0.386CS..  trans-71.8124.2170.5179.40000110I21 C22 L23 E24 Y26 C43C19-I21 PolarHBondContact O-N 3.35Å; C19-C22 WeakPolarHBondContact CB-SG 3.26Å; C19-C22 PolarHBondContact O-N 3.03Å; C19-L23 WeakPolarHBondContact O-CA 3.37Å; C19-L23 PolarHBondContact O-N 3.49Å; C19-E24 PolarHBondContact N-O 2.89Å; C19-Y26 HydrophobicContact CB-CD1 4.32Å; C19-Y26 HydrophobicContact CB-CE1 3.69Å; C19-C43 HydrophobicContact CB-CB 3.91Å; C19-C43 PolarHBondContact SG-N 3.04Å; C19-C43 VanDerWaalsContact SG-N 3.41Å; C19-C43 PolarHBondContact SG-SG 3.34Å
20P76.3Confident72.7Confident60 Ų6075.7 Ų75.739%0.3939%0.392SS..THydrogen-bonded Turntrans-70.6-1.9-176.529.1-37.1000114.4E18 Y26 F62E18-P20 WeakPolarHBondContact O-CD 3.36Å; P20-Y26 WeakPolarHBondContact CD-OH 3.47Å; P20-F62 HydrophobicContact CB-CE1 3.8Å; P20-F62 HydrophobicContact CB-CE2 4.23Å; P20-F62 HydrophobicContact CB-CZ 3.42Å; P20-F62 VanDerWaalsContact CB-CZ 3.42Å; P20-F62 HydrophobicContact CG-CE1 4.12Å; P20-F62 HydrophobicContact CG-CE2 3.62Å; P20-F62 HydrophobicContact CG-CZ 3.31Å
21I78.3Confident74.1Confident69 Ų6973 Ų7335%0.35437%0.373SS..THydrogen-bonded Turntrans-100.8-50.8177.8-57-174.3000111.5C19 V42 C46 L50 P61 F62C19-I21 PolarHBondContact O-N 3.35Å; I21-V42 HydrophobicContact CD1-CG1 3.49Å; I21-V42 VanDerWaalsContact CD1-CG1 3.49Å; I21-V42 HydrophobicContact CD1-CG2 4.23Å; I21-V42 HydrophobicContact CG1-CG1 4.21Å; I21-C46 HydrophobicContact CB-CB 4.13Å; I21-C46 HydrophobicContact CD1-CB 4.12Å; I21-C46 HydrophobicContact CG2-CB 4.13Å; I21-L50 HydrophobicContact CD1-CD1 3.69Å; I21-P61 HydrophobicContact CD1-CG 3.97Å; I21-F62 HydrophobicContact CG1-CE2 4.45Å; I21-F62 HydrophobicContact CG1-CZ 4.09Å
22C77.8Confident75.6Confident45 Ų4572.3 Ų72.330%0.30436%0.364SS..THydrogen-bonded Turntrans-97.2-9.3-179.7620000113.6C19 E24C19-C22 WeakPolarHBondContact CB-SG 3.26Å; C19-C22 PolarHBondContact O-N 3.03Å; C22-E24 HydrophobicContact CB-CG 4.32Å; C22-E24 PolarHBondContact O-N 3.43Å
23L73.7Confident77.2Confident118 Ų11867.8 Ų67.862%0.61834%0.34SS*.  trans56.724.9-177-50.7177.1000113.3C19C19-L23 WeakPolarHBondContact O-CA 3.37Å; C19-L23 PolarHBondContact O-N 3.49Å
24E75.7Confident78.4Confident113 Ų11366.9 Ų66.953%0.52834%0.335SS..PPolyproline II helixtrans-100.7144.1176.5-64.9-68163.200109.5E18 C19 C22 L31E18-E24 WeakPolarHBondContact CA-O 3.46Å; C19-E24 PolarHBondContact N-O 2.89Å; C22-E24 HydrophobicContact CB-CG 4.32Å; C22-E24 PolarHBondContact O-N 3.43Å; E24-L31 HydrophobicContact CB-CD1 3.49Å; E24-L31 VanDerWaalsContact CB-CD1 3.49Å; E24-L31 HydrophobicContact CG-CD1 4.36Å
25T77.4Confident79.6Confident73 Ų7364.1 Ų64.145%0.44833%0.328SS..BIsolated β-bridgetrans-63.7134.4178.9-450000110.9L17 L31L17-T25 HydrophobicContact CB-CG2 4.36Å; L17-T25 CarbonylContact O-C 3.58Å; L17-T25 WeakPolarHBondContact O-CA 3.46Å; T25-L31 WeakPolarHBondContact O-CD1 3.36Å
26Y80.9Confident80.4Confident9 Ų957.4 Ų57.44%0.03530%0.297CS..PPolyproline II helixtrans-60.9147.3175.5-67-60.5000111.1L17 E18 C19 P20 L31 P33 T41 C43 V81 I85L17-Y26 VanDerWaalsContact C-CD2 3.45Å; L17-Y26 WeakPolarHBondContact O-CD2 3.32Å; L17-Y26 PolarHBondContact O-N 3.44Å; E18-Y26 VanDerWaalsContact C-CE2 3.5Å; E18-Y26 VanDerWaalsContact O-CE2 3.28Å; E18-Y26 WeakPolarHBondContact O-CE2 3.31Å; C19-Y26 HydrophobicContact CB-CD1 4.32Å; C19-Y26 HydrophobicContact CB-CE1 3.69Å; P20-Y26 WeakPolarHBondContact CD-OH 3.47Å; Y26-L31 VanDerWaalsContact CA-O 3.3Å; Y26-L31 WeakPolarHBondContact CA-O 3.42Å; Y26-L31 VanDerWaalsContact CD1-O 3.3Å; Y26-L31 WeakPolarHBondContact CD1-O 3.41Å; Y26-P33 HydrophobicContact CD1-CB 3.62Å; Y26-P33 HydrophobicContact CD1-CG 4.31Å; Y26-P33 HydrophobicContact CD2-CB 4.08Å; Y26-P33 HydrophobicContact CE1-CB 3.76Å; Y26-P33 HydrophobicContact CE2-CB 4.23Å; Y26-P33 HydrophobicContact CG-CB 3.77Å; Y26-P33 HydrophobicContact CG-CG 4.17Å; Y26-T41 HydrophobicContact CE1-CG2 4.45Å; Y26-T41 HydrophobicContact CE2-CG2 4.32Å; Y26-T41 PolarHBondContact OH-O 3.04Å; Y26-T41 VanDerWaalsContact OH-O 3.09Å; Y26-C43 HydrophobicContact CD1-CB 3.96Å; Y26-C43 HydrophobicContact CE1-CB 3.76Å; Y26-V81 HydrophobicContact CD2-CG1 3.57Å; Y26-V81 HydrophobicContact CE2-CG1 4.26Å; Y26-V81 HydrophobicContact CG-CG1 4.19Å; Y26-I85 WeakPolarHBondContact O-CD1 3.33Å
27N78.2Confident80.9Confident57 Ų5759.9 Ų59.931%0.30530%0.304SS..  trans-139.9172.2176.163.539.9000110.7D29 Q30 L31 R32N27-D29 PolarHBondContact O-N 3.12Å; N27-D29 PolarHBondContact OD1-N 2.81Å; N27-D29 VanDerWaalsContact OD1-N 3.12Å; N27-Q30 PolarHBondContact OD1-N 3.31Å; N27-L31 PolarHBondContact N-O 2.91Å; N27-L31 VanDerWaalsContact N-O 3.07Å; N27-L31 CarbonylContact O-C 3.58Å; N27-L31 PolarHBondContact OD1-N 2.86Å; N27-R32 VanDerWaalsContact O-CA 3.27Å; N27-R32 WeakPolarHBondContact O-CA 3.36Å
28Q76.9Confident81.2Confident92 Ų9260.5 Ų60.543%0.4331%0.31SS..SBendtrans-70.8-18.1-177.1-64.2-1691.200113.1R32 L82 D86Q28-R32 WeakPolarHBondContact O-CD 3.35Å; Q28-R32 PolarHBondContact O-NH1 2.87Å; Q28-L82 HydrophobicContact CG-CD2 4.33Å; Q28-D86 PolarHBondContact NE2-OD1 3.15Å; Q28-D86 PolarHBondContact NE2-OD2 2.93Å
29D79.4Confident81.1Confident126 Ų12660.6 Ų60.667%0.67432%0.324SS*.SBendtrans-111.1-88.2-168.6-58.9-38.8000112.6N27N27-D29 PolarHBondContact O-N 3.12Å; N27-D29 PolarHBondContact OD1-N 2.81Å; N27-D29 VanDerWaalsContact OD1-N 3.12Å
30Q79.2Confident81.2Confident129 Ų12964 Ų6460%0.60334%0.339SS*.THydrogen-bonded Turntrans-78.2-44.1-169.8-63.2-166.8-0.900112.9N27 R32 L45N27-Q30 PolarHBondContact OD1-N 3.31Å; Q30-R32 VanDerWaalsContact C-N 3.26Å; Q30-R32 PolarHBondContact O-N 2.88Å; Q30-L45 HydrophobicContact CB-CD1 4.04Å; Q30-L45 WeakPolarHBondContact O-CG 3.14Å
31L84.4Confident81.6Confident23 Ų2362.2 Ų62.212%0.1233%0.328CS..THydrogen-bonded Turntrans-96.245.9178.5-64.7169.4000110.1E24 T25 Y26 N27 C43 L45E24-L31 HydrophobicContact CB-CD1 3.49Å; E24-L31 VanDerWaalsContact CB-CD1 3.49Å; E24-L31 HydrophobicContact CG-CD1 4.36Å; T25-L31 WeakPolarHBondContact O-CD1 3.36Å; Y26-L31 VanDerWaalsContact CA-O 3.3Å; Y26-L31 WeakPolarHBondContact CA-O 3.42Å; Y26-L31 VanDerWaalsContact CD1-O 3.3Å; Y26-L31 WeakPolarHBondContact CD1-O 3.41Å; N27-L31 PolarHBondContact N-O 2.91Å; N27-L31 VanDerWaalsContact N-O 3.07Å; N27-L31 CarbonylContact O-C 3.58Å; N27-L31 PolarHBondContact OD1-N 2.86Å; L31-C43 HydrophobicContact CB-CB 4.21Å; L31-C43 HydrophobicContact CD2-CB 3.92Å; L31-C43 WeakPolarHBondContact CD2-SG 3.42Å; L31-L45 HydrophobicContact CD2-CB 4.45Å; L31-L45 HydrophobicContact CD2-CD1 3.98Å; L31-L45 HydrophobicContact CG-CD1 4.47Å
32R86.8Confident82.1Confident76 Ų7659 Ų5929%0.28731%0.311SS..  trans-69.6127.6-179.4-160.8171.1178.8110.9-1.4111.1N27 Q28 Q30 K34 C43 R44 D77N27-R32 VanDerWaalsContact O-CA 3.27Å; N27-R32 WeakPolarHBondContact O-CA 3.36Å; Q28-R32 WeakPolarHBondContact O-CD 3.35Å; Q28-R32 PolarHBondContact O-NH1 2.87Å; Q30-R32 VanDerWaalsContact C-N 3.26Å; Q30-R32 PolarHBondContact O-N 2.88Å; R32-K34 PolarHBondContact O-N 3.17Å; R32-C43 CarbonylContact O-C 3.53Å; R32-C43 WeakPolarHBondContact O-CA 3.19Å; R32-R44 HydrophobicContact CB-CB 4.44Å; R32-R44 PolarHBondContact O-N 3.46Å; R32-D77 IonicContact CZ-OD2 3.21Å; R32-D77 VanDerWaalsContact CZ-OD2 3.23Å; R32-D77 VanDerWaalsContact NE-CG 3.31Å; R32-D77 IonicContact NE-OD1 3.67Å; R32-D77 IonicContact NE-OD2 3.04Å; R32-D77 PolarHBondContact NE-OD2 3.22Å; R32-D77 IonicContact NH2-OD2 3.6Å; R32-D77 PolarHBondContact NH2-OD2 3.49Å
33P89.6Confident82.7Confident0 Ų056.8 Ų56.80%030%0.296CS..EExtended strand (participates in β ladder)trans-74.9119.4-175.927.3-30.5000110.9Y26 T41 D77 N78 V81 L82Y26-P33 HydrophobicContact CD1-CB 3.62Å; Y26-P33 HydrophobicContact CD1-CG 4.31Å; Y26-P33 HydrophobicContact CD2-CB 4.08Å; Y26-P33 HydrophobicContact CE1-CB 3.76Å; Y26-P33 HydrophobicContact CE2-CB 4.23Å; Y26-P33 HydrophobicContact CG-CB 3.77Å; Y26-P33 HydrophobicContact CG-CG 4.17Å; P33-T41 HydrophobicContact CB-CG2 3.48Å; P33-T41 VanDerWaalsContact CB-CG2 3.48Å; P33-D77 WeakPolarHBondContact O-CA 3.28Å; P33-N78 HydrophobicContact CB-CB 4.09Å; P33-N78 HydrophobicContact CG-CB 4.33Å; P33-N78 PolarHBondContact O-N 3.37Å; P33-V81 HydrophobicContact CB-CB 4.44Å; P33-V81 HydrophobicContact CB-CG1 4.2Å; P33-V81 HydrophobicContact CG-CB 4.14Å; P33-V81 HydrophobicContact CG-CG1 3.93Å; P33-L82 HydrophobicContact CG-CD2 3.95Å; P33-L82 HydrophobicContact CG-CG 3.89Å
34K88Confident83.4Confident21 Ų2155.4 Ų55.49%0.09128%0.283CS..EExtended strand (participates in β ladder)trans-109.4135.7178.8-67.3-61.3-163.6173.70111R32 T41 V42 L47 I72 L75 D77R32-K34 PolarHBondContact O-N 3.17Å; K34-T41 WeakPolarHBondContact O-CA 3.36Å; K34-V42 PolarHBondContact N-O 2.84Å; K34-V42 PolarHBondContact O-N 3.36Å; K34-L47 HydrophobicContact CB-CD1 3.42Å; K34-L47 VanDerWaalsContact CB-CD1 3.42Å; K34-L47 HydrophobicContact CG-CD1 3.9Å; K34-I72 HydrophobicContact CG-CG2 4.31Å; K34-L75 HydrophobicContact CB-CB 4.13Å; K34-L75 HydrophobicContact CB-CD1 3.92Å; K34-L75 HydrophobicContact CD-CB 4.14Å; K34-L75 HydrophobicContact CG-CB 4.48Å; K34-L75 PolarHBondContact NZ-O 2.86Å; K34-D77 VanDerWaalsContact CD-OD1 3.25Å; K34-D77 WeakPolarHBondContact CD-OD1 3.47Å; K34-D77 WeakPolarHBondContact CE-OD1 3.44Å; K34-D77 IonicContact NZ-OD1 3.91Å; K34-D77 PolarHBondContact NZ-OD1 3.14Å
35L87.6Confident84Confident53 Ų5352.8 Ų52.828%0.27727%0.272SS..EExtended strand (participates in β ladder)trans-89.1119.3178.1-79.9162.4000111.1T41 L75 A76 N78L35-T41 WeakPolarHBondContact CD2-OG1 3.43Å; L35-L75 WeakPolarHBondContact O-CD2 3.49Å; L35-A76 PolarHBondContact N-O 3.32Å; L35-N78 HydrophobicContact CD1-CB 4Å; L35-N78 HydrophobicContact CD2-CB 4.39Å; L35-N78 HydrophobicContact CG-CB 3.86Å
36L84.9Confident84.4Confident7 Ų749.8 Ų49.84%0.03725%0.254CS..  trans-73.5160.8169.3-67.6172.1000110.9C38 G39 H40 V42 L47 C60 L75L36-C38 PolarHBondContact O-N 3.4Å; L36-G39 PolarHBondContact O-N 2.98Å; L36-H40 WeakPolarHBondContact CB-O 3.5Å; L36-H40 HydrophobicContact CD1-CB 4.49Å; L36-H40 PolarHBondContact N-O 3.09Å; L36-V42 HydrophobicContact CD1-CG2 4.05Å; L36-L47 HydrophobicContact CD2-CD2 3.95Å; L36-C60 HydrophobicContact CD1-CB 3.94Å; L36-L75 HydrophobicContact CD2-CD1 3.85Å
37Q83.3Confident84.7Confident119 Ų11949.3 Ų49.356%0.55625%0.252SS*.THydrogen-bonded Turntrans-63.8-12.5178.3-67178.3-4.900113.7S67Q37-S67 PolarHBondContact N-OG 2.81Å
38C82.6Confident85.1Confident31 Ų3150 Ų5021%0.20925%0.254CS..THydrogen-bonded Turntrans-89.90.4172.460.80000113.8L36 H40 C60 C63 K65L36-C38 PolarHBondContact O-N 3.4Å; C38-H40 VanDerWaalsContact C-N 3.32Å; C38-H40 PolarHBondContact O-N 3.37Å; C38-H40 PolarHBondContact SG-ND1 2.78Å; C38-H40 VanDerWaalsContact SG-ND1 3.4Å; C38-C60 VanDerWaalsContact SG-SG 3.6Å; C38-C63 VanDerWaalsContact CB-SG 3.55Å; C38-K65 HydrophobicContact CB-CB 4Å; C38-K65 HydrophobicContact CB-CD 3.84Å; C38-K65 HydrophobicContact CB-CG 4.35Å
39G79.3Confident85.4Confident52 Ų5253.1 Ų53.154%0.53627%0.266SS..SBendtrans85.3-8-177.900000115.2L36L36-G39 PolarHBondContact O-N 2.98Å
40H84.4Confident85.6Confident70 Ų7049.6 Ų49.632%0.32425%0.246SC..  trans-74.7143.6176.2-69.385.7000111.4L36 C38 F62L36-H40 WeakPolarHBondContact CB-O 3.5Å; L36-H40 HydrophobicContact CD1-CB 4.49Å; L36-H40 PolarHBondContact N-O 3.09Å; C38-H40 VanDerWaalsContact C-N 3.32Å; C38-H40 PolarHBondContact O-N 3.37Å; C38-H40 PolarHBondContact SG-ND1 2.78Å; C38-H40 VanDerWaalsContact SG-ND1 3.4Å; H40-F62 HydrophobicContact CB-CD2 4.36Å
41T85.4Confident85.7Confident24 Ų2445.4 Ų45.415%0.14723%0.228CC..EExtended strand (participates in β ladder)trans-104.4132.8-178.6-53.70000110.8Y26 P33 K34 L35 N78Y26-T41 HydrophobicContact CE1-CG2 4.45Å; Y26-T41 HydrophobicContact CE2-CG2 4.32Å; Y26-T41 PolarHBondContact OH-O 3.04Å; Y26-T41 VanDerWaalsContact OH-O 3.09Å; P33-T41 HydrophobicContact CB-CG2 3.48Å; P33-T41 VanDerWaalsContact CB-CG2 3.48Å; K34-T41 WeakPolarHBondContact O-CA 3.36Å; L35-T41 WeakPolarHBondContact CD2-OG1 3.43Å; T41-N78 HydrophobicContact CG2-CB 3.96Å; T41-N78 PolarHBondContact OG1-ND2 3.35Å
42V88.1Confident85.1Confident0 Ų048.3 Ų48.30%026%0.256CS..EExtended strand (participates in β ladder)trans-138.9146.4178.4-178.30000109.1I21 K34 L36 C46 L47 F62I21-V42 HydrophobicContact CD1-CG1 3.49Å; I21-V42 VanDerWaalsContact CD1-CG1 3.49Å; I21-V42 HydrophobicContact CD1-CG2 4.23Å; I21-V42 HydrophobicContact CG1-CG1 4.21Å; K34-V42 PolarHBondContact N-O 2.84Å; K34-V42 PolarHBondContact O-N 3.36Å; L36-V42 HydrophobicContact CD1-CG2 4.05Å; V42-C46 HydrophobicContact CG1-CB 3.75Å; V42-L47 HydrophobicContact CB-CD1 4.21Å; V42-L47 HydrophobicContact CB-CD2 4.19Å; V42-L47 HydrophobicContact CB-CG 3.98Å; V42-L47 HydrophobicContact CG1-CD1 4.49Å; V42-L47 HydrophobicContact CG1-CD2 4.21Å; V42-L47 HydrophobicContact CG1-CG 3.82Å; V42-F62 HydrophobicContact CG2-CE2 4.19Å
43C89.9Confident84.1Confident0 Ų051.5 Ų51.50%028%0.278CS..EExtended strand (participates in β ladder)trans-72.7152.3-179.676.90000112.1C19 Y26 L31 R32 L45 C46 L47C19-C43 HydrophobicContact CB-CB 3.91Å; C19-C43 PolarHBondContact SG-N 3.04Å; C19-C43 VanDerWaalsContact SG-N 3.41Å; C19-C43 PolarHBondContact SG-SG 3.34Å; Y26-C43 HydrophobicContact CD1-CB 3.96Å; Y26-C43 HydrophobicContact CE1-CB 3.76Å; L31-C43 HydrophobicContact CB-CB 4.21Å; L31-C43 HydrophobicContact CD2-CB 3.92Å; L31-C43 WeakPolarHBondContact CD2-SG 3.42Å; R32-C43 CarbonylContact O-C 3.53Å; R32-C43 WeakPolarHBondContact O-CA 3.19Å; C43-L45 VanDerWaalsContact C-N 3.33Å; C43-L45 PolarHBondContact O-N 3.05Å; C43-C46 PolarHBondContact O-N 3.41Å; C43-C46 VanDerWaalsContact O-N 3.17Å; C43-C46 VanDerWaalsContact SG-CB 3.53Å; C43-C46 PolarHBondContact SG-N 2.95Å; C43-C46 VanDerWaalsContact SG-N 3.39Å; C43-C46 PolarHBondContact SG-SG 3.22Å; C43-L47 PolarHBondContact O-N 3.15Å
44R89.4Confident83Confident89 Ų8954 Ų5434%0.33629%0.294SS..Hα-helixtrans-50.9-47.7179.9-162.9-177.390.475.515112.9R32 C46 L47 E48 I72R32-R44 HydrophobicContact CB-CB 4.44Å; R32-R44 PolarHBondContact O-N 3.46Å; R44-C46 PolarHBondContact O-N 3.14Å; R44-L47 WeakPolarHBondContact O-CB 3.38Å; R44-L47 PolarHBondContact O-N 3.25Å; R44-E48 IonicContact CZ-OE1 2.68Å; R44-E48 IonicContact NH1-OE1 2.98Å; R44-E48 PolarHBondContact NH1-OE1 2.68Å; R44-E48 IonicContact NH2-OE1 3.37Å; R44-E48 PolarHBondContact NH2-OE1 2.72Å; R44-E48 IonicContact NH2-OE2 3.61Å; R44-E48 WeakPolarHBondContact O-CG 3.35Å; R44-E48 PolarHBondContact O-N 3.13Å; R44-I72 HydrophobicContact CG-CG2 4.15Å
45L87.6Confident81.9Confident58 Ų5860.9 Ų60.930%0.30433%0.329SS..Hα-helixtrans-63.6-39.9179.9-73.1174.8000113.5Q30 L31 C43 L47 E48 K49Q30-L45 HydrophobicContact CB-CD1 4.04Å; Q30-L45 WeakPolarHBondContact O-CG 3.14Å; L31-L45 HydrophobicContact CD2-CB 4.45Å; L31-L45 HydrophobicContact CD2-CD1 3.98Å; L31-L45 HydrophobicContact CG-CD1 4.47Å; C43-L45 VanDerWaalsContact C-N 3.33Å; C43-L45 PolarHBondContact O-N 3.05Å; L45-L47 VanDerWaalsContact C-N 3.33Å; L45-E48 PolarHBondContact O-N 3.21Å; L45-K49 PolarHBondContact O-N 2.64Å
46C86.8Confident80.9Confident9 Ų964.7 Ų64.76%0.06135%0.35CS..Hα-helixtrans-69.3-35.3176.2-75.60000111.4I21 V42 C43 R44 K49 L50I21-C46 HydrophobicContact CB-CB 4.13Å; I21-C46 HydrophobicContact CD1-CB 4.12Å; I21-C46 HydrophobicContact CG2-CB 4.13Å; V42-C46 HydrophobicContact CG1-CB 3.75Å; C43-C46 PolarHBondContact O-N 3.41Å; C43-C46 VanDerWaalsContact O-N 3.17Å; C43-C46 VanDerWaalsContact SG-CB 3.53Å; C43-C46 PolarHBondContact SG-N 2.95Å; C43-C46 VanDerWaalsContact SG-N 3.39Å; C43-C46 PolarHBondContact SG-SG 3.22Å; R44-C46 PolarHBondContact O-N 3.14Å; C46-K49 PolarHBondContact O-N 2.83Å; C46-L50 VanDerWaalsContact O-CG 3.31Å; C46-L50 WeakPolarHBondContact O-CG 3.37Å; C46-L50 PolarHBondContact O-N 3.37Å
47L86.9Confident80.6Confident0 Ų064.6 Ų64.60%035%0.351CS..Hα-helixtrans-67-37.4173.8-75.1166.2000112.5K34 L36 V42 C43 R44 L45 K49 L50 L51 V58 I72 L75K34-L47 HydrophobicContact CB-CD1 3.42Å; K34-L47 VanDerWaalsContact CB-CD1 3.42Å; K34-L47 HydrophobicContact CG-CD1 3.9Å; L36-L47 HydrophobicContact CD2-CD2 3.95Å; V42-L47 HydrophobicContact CB-CD1 4.21Å; V42-L47 HydrophobicContact CB-CD2 4.19Å; V42-L47 HydrophobicContact CB-CG 3.98Å; V42-L47 HydrophobicContact CG1-CD1 4.49Å; V42-L47 HydrophobicContact CG1-CD2 4.21Å; V42-L47 HydrophobicContact CG1-CG 3.82Å; C43-L47 PolarHBondContact O-N 3.15Å; R44-L47 WeakPolarHBondContact O-CB 3.38Å; R44-L47 PolarHBondContact O-N 3.25Å; L45-L47 VanDerWaalsContact C-N 3.33Å; L47-K49 VanDerWaalsContact C-N 3.31Å; L47-K49 PolarHBondContact O-N 3.15Å; L47-L50 PolarHBondContact O-N 3.07Å; L47-L51 VanDerWaalsContact O-CB 3.27Å; L47-L51 WeakPolarHBondContact O-CB 3.36Å; L47-L51 PolarHBondContact O-N 3.38Å; L47-V58 HydrophobicContact CD2-CB 4.39Å; L47-V58 HydrophobicContact CD2-CG1 3.97Å; L47-V58 HydrophobicContact CD2-CG2 4.25Å; L47-I72 HydrophobicContact CB-CD1 4.14Å; L47-I72 HydrophobicContact CB-CG1 4.44Å; L47-I72 HydrophobicContact CB-CG2 4.44Å; L47-I72 HydrophobicContact CD1-CG2 4.47Å; L47-L75 HydrophobicContact CD1-CD1 3.67Å; L47-L75 HydrophobicContact CD2-CD1 4.45Å
48E86.6Confident80.6Confident72 Ų7259 Ų5934%0.33633%0.325SS..Hα-helixtrans-58.1-44.6172.8-75.8176.616400111.3R44 L45 L51 A52 I72R44-E48 IonicContact CZ-OE1 2.68Å; R44-E48 IonicContact NH1-OE1 2.98Å; R44-E48 PolarHBondContact NH1-OE1 2.68Å; R44-E48 IonicContact NH2-OE1 3.37Å; R44-E48 PolarHBondContact NH2-OE1 2.72Å; R44-E48 IonicContact NH2-OE2 3.61Å; R44-E48 WeakPolarHBondContact O-CG 3.35Å; R44-E48 PolarHBondContact O-N 3.13Å; L45-E48 PolarHBondContact O-N 3.21Å; E48-L51 PolarHBondContact O-N 3.39Å; E48-A52 WeakPolarHBondContact O-CB 3.27Å; E48-A52 PolarHBondContact O-N 3.38Å; E48-I72 HydrophobicContact CB-CD1 4.03Å; E48-I72 HydrophobicContact CG-CD1 3.27Å
49K83.8Confident80.6Confident156 Ų15665.2 Ų65.268%0.67834%0.344SS*.Hα-helixtrans-66.4-37.1176.7-67.7178.1-178.5-179.40113.1L45 C46 L47L45-K49 PolarHBondContact O-N 2.64Å; C46-K49 PolarHBondContact O-N 2.83Å; L47-K49 VanDerWaalsContact C-N 3.31Å; L47-K49 PolarHBondContact O-N 3.15Å
50L82.5Confident80.7Confident52 Ų5262.8 Ų62.827%0.27232%0.319SS..Hα-helixtrans-73.8-35.7177.7-70.6173.9000112.4I21 C46 L47 N53 T54 V58 P61I21-L50 HydrophobicContact CD1-CD1 3.69Å; C46-L50 VanDerWaalsContact O-CG 3.31Å; C46-L50 WeakPolarHBondContact O-CG 3.37Å; C46-L50 PolarHBondContact O-N 3.37Å; L47-L50 PolarHBondContact O-N 3.07Å; L50-N53 PolarHBondContact O-N 2.99Å; L50-T54 PolarHBondContact O-OG1 3.03Å; L50-V58 HydrophobicContact CB-CG1 3.91Å; L50-V58 HydrophobicContact CB-CG2 4.38Å; L50-V58 HydrophobicContact CD1-CG1 3.96Å; L50-P61 HydrophobicContact CD1-CG 4.19Å
51L81.3Confident80.3Confident42 Ų4262.9 Ų62.922%0.2233%0.326CS..Hα-helixtrans-69.1-37176.4-166.677.7000111.2L47 E48 N53 T54 V58 I72L47-L51 VanDerWaalsContact O-CB 3.27Å; L47-L51 WeakPolarHBondContact O-CB 3.36Å; L47-L51 PolarHBondContact O-N 3.38Å; E48-L51 PolarHBondContact O-N 3.39Å; L51-N53 PolarHBondContact O-N 2.86Å; L51-T54 PolarHBondContact O-N 3.17Å; L51-V58 HydrophobicContact CB-CG2 4.17Å; L51-V58 HydrophobicContact CD1-CG2 3.86Å; L51-I72 HydrophobicContact CD2-CD1 4.31Å; L51-I72 HydrophobicContact CD2-CG1 4.09Å
52A73.1Confident80Confident84 Ų8466.1 Ų66.169%0.69434%0.338SS*.THydrogen-bonded Turntrans-56.1-25.4176.400000113.4E48E48-A52 WeakPolarHBondContact O-CB 3.27Å; E48-A52 PolarHBondContact O-N 3.38Å
53N64.6Low79.6Confident142 Ų14268.8 Ų68.876%0.75936%0.356SS*.THydrogen-bonded Turntrans-99.74-179-68.5-16.2000113.9L50 L51L50-N53 PolarHBondContact O-N 2.99Å; L51-N53 PolarHBondContact O-N 2.86Å
54T67.2Low79.1Confident53 Ų5372.4 Ų72.433%0.32538%0.381SS..  trans-140.6129-173.250.90000112.8L50 L51 G57L50-T54 PolarHBondContact O-OG1 3.03Å; L51-T54 PolarHBondContact O-N 3.17Å; T54-G57 WeakPolarHBondContact CB-O 3.39Å; T54-G57 PolarHBondContact OG1-O 2.96Å; T54-G57 VanDerWaalsContact OG1-O 3.11Å
55I64.3Low78.8Confident165 Ų16574 Ų7485%0.84639%0.39SS*.THydrogen-bonded Turntrans-79.5-25.2-169.3-59.8171000112.8
56N67.7Low78.6Confident133 Ų13374.2 Ų74.271%0.71139%0.394SS*.THydrogen-bonded Turntrans-136.135.4-170.2-77.1-31.5000114.5
57G78.1Confident78.4Confident6 Ų673.8 Ų73.86%0.06239%0.391CS..  trans113.1170.4175.200000114.1T54 S67T54-G57 WeakPolarHBondContact CB-O 3.39Å; T54-G57 PolarHBondContact OG1-O 2.96Å; T54-G57 VanDerWaalsContact OG1-O 3.11Å; G57-S67 CarbonylContact C-O 3.56Å; G57-S67 WeakPolarHBondContact CA-O 3.42Å
58V83.6Confident78.2Confident1 Ų183.4 Ų83.41%0.00643%0.428CS..EExtended strand (participates in β ladder)trans-93.6126.9-169.4178.10000110.8L47 L50 L51 S67L47-V58 HydrophobicContact CD2-CB 4.39Å; L47-V58 HydrophobicContact CD2-CG1 3.97Å; L47-V58 HydrophobicContact CD2-CG2 4.25Å; L50-V58 HydrophobicContact CB-CG1 3.91Å; L50-V58 HydrophobicContact CB-CG2 4.38Å; L50-V58 HydrophobicContact CD1-CG1 3.96Å; L51-V58 HydrophobicContact CB-CG2 4.17Å; L51-V58 HydrophobicContact CD1-CG2 3.86Å; V58-S67 PolarHBondContact N-O 3.42Å; V58-S67 PolarHBondContact O-N 3.49Å
59R82.4Confident77.7Confident162 Ų16280.9 Ų80.961%0.61142%0.416SS*.EExtended strand (participates in β ladder)trans-79.1123.6167.3-178.7176-100.1176-3.1109.2P61 S64 V66R59-P61 WeakPolarHBondContact O-CD 3.33Å; R59-S64 WeakPolarHBondContact CG-O 3.38Å; R59-V66 HydrophobicContact CB-CG2 4.31Å; R59-V66 HydrophobicContact CG-CG2 4.43Å
60C81.8Confident77.1Confident1 Ų178.3 Ų78.31%0.00742%0.418CS..PPolyproline II helixtrans-63.9124.9177.6-179.70000110.8L36 C38 F62 S64 K65L36-C60 HydrophobicContact CD1-CB 3.94Å; C38-C60 VanDerWaalsContact SG-SG 3.6Å; C60-F62 PolarHBondContact O-N 3.12Å; C60-S64 VanDerWaalsContact O-CA 3.27Å; C60-S64 WeakPolarHBondContact O-CA 3.41Å; C60-S64 PolarHBondContact O-N 3.46Å; C60-K65 VanDerWaalsContact CB-O 3.3Å; C60-K65 WeakPolarHBondContact CB-O 3.37Å; C60-K65 PolarHBondContact N-O 3.19Å
61P75.4Confident76.9Confident71 Ų7178.2 Ų78.246%0.46142%0.422SS..THydrogen-bonded Turntrans-64.6-21.1179-2334.3000114.4I21 L50 R59I21-P61 HydrophobicContact CD1-CG 3.97Å; L50-P61 HydrophobicContact CD1-CG 4.19Å; R59-P61 WeakPolarHBondContact O-CD 3.33Å
62F79.3Confident76.8Confident93 Ų9377 Ų7741%0.40842%0.415SS..THydrogen-bonded Turntrans-96-28.8-171.4-51.7-72.3000113.5P20 I21 H40 V42 C60P20-F62 HydrophobicContact CB-CE1 3.8Å; P20-F62 HydrophobicContact CB-CE2 4.23Å; P20-F62 HydrophobicContact CB-CZ 3.42Å; P20-F62 VanDerWaalsContact CB-CZ 3.42Å; P20-F62 HydrophobicContact CG-CE1 4.12Å; P20-F62 HydrophobicContact CG-CE2 3.62Å; P20-F62 HydrophobicContact CG-CZ 3.31Å; I21-F62 HydrophobicContact CG1-CE2 4.45Å; I21-F62 HydrophobicContact CG1-CZ 4.09Å; H40-F62 HydrophobicContact CB-CD2 4.36Å; V42-F62 HydrophobicContact CG2-CE2 4.19Å; C60-F62 PolarHBondContact O-N 3.12Å
63C78.9Confident77.1Confident55 Ų5577.9 Ų77.937%0.37242%0.416SS..THydrogen-bonded Turntrans-1354.8-176.765.20000114.3C38 K65C38-C63 VanDerWaalsContact CB-SG 3.55Å; C63-K65 PolarHBondContact O-N 3.13Å
64S80.8Confident77.8Confident77 Ų7776.6 Ų76.654%0.53841%0.406SS..  trans59.9-0.3-179.4-60.90000116.6R59 C60R59-S64 WeakPolarHBondContact CG-O 3.38Å; C60-S64 VanDerWaalsContact O-CA 3.27Å; C60-S64 WeakPolarHBondContact O-CA 3.41Å; C60-S64 PolarHBondContact O-N 3.46Å
65K82.1Confident78.6Confident121 Ų12174.6 Ų74.653%0.52639%0.393SS..  trans-69.2134.6175.5-164.4174.7-174-174.50110.3C38 C60 C63C38-K65 HydrophobicContact CB-CB 4Å; C38-K65 HydrophobicContact CB-CD 3.84Å; C38-K65 HydrophobicContact CB-CG 4.35Å; C60-K65 VanDerWaalsContact CB-O 3.3Å; C60-K65 WeakPolarHBondContact CB-O 3.37Å; C60-K65 PolarHBondContact N-O 3.19Å; C63-K65 PolarHBondContact O-N 3.13Å
66V83Confident79.6Confident63 Ų6369.8 Ų69.838%0.38238%0.378SS..EExtended strand (participates in β ladder)trans-90.4125.4-177.8-178.80000109.8R59 R68R59-V66 HydrophobicContact CB-CG2 4.31Å; R59-V66 HydrophobicContact CG-CG2 4.43Å; V66-R68 HydrophobicContact CG1-CG 4.35Å
67S83.3Confident80.5Confident0 Ų065.1 Ų65.10%035%0.353CS..EExtended strand (participates in β ladder)trans-94.4104.9168.2-61.10000108.3Q37 G57 V58 M69Q37-S67 PolarHBondContact N-OG 2.81Å; G57-S67 CarbonylContact C-O 3.56Å; G57-S67 WeakPolarHBondContact CA-O 3.42Å; V58-S67 PolarHBondContact N-O 3.42Å; V58-S67 PolarHBondContact O-N 3.49Å; S67-M69 PolarHBondContact O-N 3.46Å
68R82.6Confident80.7Confident202 Ų20266 Ų6676%0.76236%0.356SS*.  trans-74.6124.2-177.8-68.3-177.3-179173.30.2110.2V66V66-R68 HydrophobicContact CG1-CG 4.35Å
69M76.1Confident80.5Confident20 Ų2070.8 Ų70.810%0.09938%0.381CS..  trans-166.9154.8177.749.6179.922.100114.5S67 Q74 L75S67-M69 PolarHBondContact O-N 3.46Å; M69-Q74 HydrophobicContact CE-CB 3.8Å; M69-L75 HydrophobicContact CE-CB 4.17Å; M69-L75 HydrophobicContact CE-CD1 4.26Å; M69-L75 HydrophobicContact CE-CD2 3.01Å; M69-L75 HydrophobicContact CE-CG 3.21Å; M69-L75 HydrophobicContact SD-CD1 3.9Å; M69-L75 HydrophobicContact SD-CD2 3.6Å; M69-L75 VanDerWaalsContact SD-CD2 3.6Å; M69-L75 HydrophobicContact SD-CG 3.48Å; M69-L75 WeakPolarHBondContact SD-CG 3.34Å
70S70.9Confident80.2Confident101 Ų10167.6 Ų67.671%0.70638%0.38SS*.SBendtrans-99.7-20.5176.651.80000113.7Q74S70-Q74 PolarHBondContact OG-NE2 2.86Å
71S77.9Confident79.9Confident51 Ų5167.9 Ų67.936%0.35738%0.381SS..  trans-148.2145.2175.7176.40000111.4S73 Q74S71-S73 PolarHBondContact O-N 3.34Å; S71-Q74 WeakPolarHBondContact O-CB 3.38Å; S71-Q74 PolarHBondContact O-N 3.05Å; S71-Q74 VanDerWaalsContact O-N 3.1Å
72I80.1Confident80Confident15 Ų1565.1 Ų65.18%0.07736%0.363CS..G310 helixtrans-64.9-24.9-178.4-62.2166.3000111.7K34 R44 L47 E48 L51 Q74 L75K34-I72 HydrophobicContact CG-CG2 4.31Å; R44-I72 HydrophobicContact CG-CG2 4.15Å; L47-I72 HydrophobicContact CB-CD1 4.14Å; L47-I72 HydrophobicContact CB-CG1 4.44Å; L47-I72 HydrophobicContact CB-CG2 4.44Å; L47-I72 HydrophobicContact CD1-CG2 4.47Å; E48-I72 HydrophobicContact CB-CD1 4.03Å; E48-I72 HydrophobicContact CG-CD1 3.27Å; L51-I72 HydrophobicContact CD2-CD1 4.31Å; L51-I72 HydrophobicContact CD2-CG1 4.09Å; I72-Q74 PolarHBondContact O-N 2.96Å; I72-Q74 VanDerWaalsContact O-N 3.14Å; I72-L75 PolarHBondContact O-N 3.35Å
73S78.6Confident79.7Confident104 Ų10467.5 Ų67.573%0.72737%0.373SS*.G310 helixtrans-62.8-17.2175.6-53.40000113.2S71 L75S71-S73 PolarHBondContact O-N 3.34Å; S73-L75 VanDerWaalsContact C-N 3.32Å
74Q79.6Confident79.3Confident115 Ų11567.7 Ų67.754%0.53737%0.37SS..G310 helixtrans-78.4-12.7174.9-64.7166.53.100112.9M69 S70 S71 I72M69-Q74 HydrophobicContact CE-CB 3.8Å; S70-Q74 PolarHBondContact OG-NE2 2.86Å; S71-Q74 WeakPolarHBondContact O-CB 3.38Å; S71-Q74 PolarHBondContact O-N 3.05Å; S71-Q74 VanDerWaalsContact O-N 3.1Å; I72-Q74 PolarHBondContact O-N 2.96Å; I72-Q74 VanDerWaalsContact O-N 3.14Å
75L83.7Confident78.8Confident10 Ų1064.9 Ų64.95%0.05235%0.348CS..SBendtrans-82.1133.3171.3-65.3-178.3000110.2K34 L35 L36 L47 M69 I72 S73K34-L75 HydrophobicContact CB-CB 4.13Å; K34-L75 HydrophobicContact CB-CD1 3.92Å; K34-L75 HydrophobicContact CD-CB 4.14Å; K34-L75 HydrophobicContact CG-CB 4.48Å; K34-L75 PolarHBondContact NZ-O 2.86Å; L35-L75 WeakPolarHBondContact O-CD2 3.49Å; L36-L75 HydrophobicContact CD2-CD1 3.85Å; L47-L75 HydrophobicContact CD1-CD1 3.67Å; L47-L75 HydrophobicContact CD2-CD1 4.45Å; M69-L75 HydrophobicContact CE-CB 4.17Å; M69-L75 HydrophobicContact CE-CD1 4.26Å; M69-L75 HydrophobicContact CE-CD2 3.01Å; M69-L75 HydrophobicContact CE-CG 3.21Å; M69-L75 HydrophobicContact SD-CD1 3.9Å; M69-L75 HydrophobicContact SD-CD2 3.6Å; M69-L75 VanDerWaalsContact SD-CD2 3.6Å; M69-L75 HydrophobicContact SD-CG 3.48Å; M69-L75 WeakPolarHBondContact SD-CG 3.34Å; I72-L75 PolarHBondContact O-N 3.35Å; S73-L75 VanDerWaalsContact C-N 3.32Å
76A84.8Confident78Confident65 Ų6562.4 Ų62.454%0.53734%0.341SS..PPolyproline II helixtrans-62.9143.5169.800000111L35L35-A76 PolarHBondContact N-O 3.32Å
77D86.8Confident76.8Confident35 Ų3562.9 Ų62.919%0.18735%0.346CS..BIsolated β-bridgetrans-72.7144.9169.6-66.9-24.7000110.2R32 P33 K34 L79 L82R32-D77 IonicContact CZ-OD2 3.21Å; R32-D77 VanDerWaalsContact CZ-OD2 3.23Å; R32-D77 VanDerWaalsContact NE-CG 3.31Å; R32-D77 IonicContact NE-OD1 3.67Å; R32-D77 IonicContact NE-OD2 3.04Å; R32-D77 PolarHBondContact NE-OD2 3.22Å; R32-D77 IonicContact NH2-OD2 3.6Å; R32-D77 PolarHBondContact NH2-OD2 3.49Å; P33-D77 WeakPolarHBondContact O-CA 3.28Å; K34-D77 VanDerWaalsContact CD-OD1 3.25Å; K34-D77 WeakPolarHBondContact CD-OD1 3.47Å; K34-D77 WeakPolarHBondContact CE-OD1 3.44Å; K34-D77 IonicContact NZ-OD1 3.91Å; K34-D77 PolarHBondContact NZ-OD1 3.14Å; D77-L79 VanDerWaalsContact C-N 3.29Å; D77-L79 HydrophobicContact CB-CD2 3.91Å; D77-L79 PolarHBondContact O-N 2.99Å; D77-L82 HydrophobicContact CB-CD1 4.33Å
78N83.4Confident75.5Confident23 Ų2364.6 Ų64.612%0.12336%0.357CS..  trans-78.383.2167.4-162.9-27.6000109.7P33 L35 T41 T80 V81 L82P33-N78 HydrophobicContact CB-CB 4.09Å; P33-N78 HydrophobicContact CG-CB 4.33Å; P33-N78 PolarHBondContact O-N 3.37Å; L35-N78 HydrophobicContact CD1-CB 4Å; L35-N78 HydrophobicContact CD2-CB 4.39Å; L35-N78 HydrophobicContact CG-CB 3.86Å; T41-N78 HydrophobicContact CG2-CB 3.96Å; T41-N78 PolarHBondContact OG1-ND2 3.35Å; N78-T80 PolarHBondContact O-N 2.89Å; N78-T80 WeakPolarHBondContact OD1-CB 3.43Å; N78-T80 PolarHBondContact OD1-N 3.31Å; N78-V81 HydrophobicContact CB-CB 4.21Å; N78-V81 HydrophobicContact CB-CG2 4.12Å; N78-V81 WeakPolarHBondContact ND2-CG2 3.39Å; N78-V81 PolarHBondContact O-N 3.32Å; N78-V81 VanDerWaalsContact O-N 3.16Å; N78-V81 PolarHBondContact OD1-N 2.93Å; N78-L82 PolarHBondContact O-N 3.02Å
79L78.3Confident74.2Confident102 Ų10261.8 Ų61.853%0.53436%0.356SS..Hα-helixtrans-61.4-24.8-178.6-59.5-178.3000112.8D77 L82 K83D77-L79 VanDerWaalsContact C-N 3.29Å; D77-L79 HydrophobicContact CB-CD2 3.91Å; D77-L79 PolarHBondContact O-N 2.99Å; L79-L82 HydrophobicContact CD2-CD1 4.25Å; L79-K83 WeakPolarHBondContact O-CB 3.49Å; L79-K83 VanDerWaalsContact O-CG 3.29Å; L79-K83 WeakPolarHBondContact O-CG 3.41Å; L79-K83 PolarHBondContact O-N 3.16Å
80T75.9Confident73Confident95 Ų9566.1 Ų66.158%0.58338%0.384SS*.Hα-helixtrans-66.3-46.2175.5-51.60000110.8N78 L82 K83 I84N78-T80 PolarHBondContact O-N 2.89Å; N78-T80 WeakPolarHBondContact OD1-CB 3.43Å; N78-T80 PolarHBondContact OD1-N 3.31Å; T80-L82 PolarHBondContact O-N 3.42Å; T80-K83 PolarHBondContact O-N 2.74Å; T80-I84 HydrophobicContact CG2-CD1 4.08Å; T80-I84 WeakPolarHBondContact O-CD1 3.47Å; T80-I84 WeakPolarHBondContact O-CG1 3.46Å; T80-I84 PolarHBondContact O-N 3.38Å
81V77.3Confident71.9Confident7 Ų764.9 Ų64.94%0.04237%0.374CS..Hα-helixtrans-63-42.7176173.10000110.8L17 Y26 P33 N78 K83 I84 I85L17-V81 HydrophobicContact CD2-CG1 4.17Å; Y26-V81 HydrophobicContact CD2-CG1 3.57Å; Y26-V81 HydrophobicContact CE2-CG1 4.26Å; Y26-V81 HydrophobicContact CG-CG1 4.19Å; P33-V81 HydrophobicContact CB-CB 4.44Å; P33-V81 HydrophobicContact CB-CG1 4.2Å; P33-V81 HydrophobicContact CG-CB 4.14Å; P33-V81 HydrophobicContact CG-CG1 3.93Å; N78-V81 HydrophobicContact CB-CB 4.21Å; N78-V81 HydrophobicContact CB-CG2 4.12Å; N78-V81 WeakPolarHBondContact ND2-CG2 3.39Å; N78-V81 PolarHBondContact O-N 3.32Å; N78-V81 VanDerWaalsContact O-N 3.16Å; N78-V81 PolarHBondContact OD1-N 2.93Å; V81-K83 PolarHBondContact O-N 3.05Å; V81-I84 PolarHBondContact O-N 3.22Å; V81-I85 HydrophobicContact CG1-CD1 3.99Å; V81-I85 WeakPolarHBondContact O-CD1 3.22Å; V81-I85 VanDerWaalsContact O-CG1 3.29Å; V81-I85 WeakPolarHBondContact O-CG1 3.37Å; V81-I85 PolarHBondContact O-N 3.49Å
82L77.3Confident70.8Confident13 Ų1368.6 Ų68.67%0.06840%0.395CS..Hα-helixtrans-62.6-42.2176.5-69174.7000112.7Q28 P33 D77 N78 L79 T80 I84 I85 D86Q28-L82 HydrophobicContact CG-CD2 4.33Å; P33-L82 HydrophobicContact CG-CD2 3.95Å; P33-L82 HydrophobicContact CG-CG 3.89Å; D77-L82 HydrophobicContact CB-CD1 4.33Å; N78-L82 PolarHBondContact O-N 3.02Å; L79-L82 HydrophobicContact CD2-CD1 4.25Å; T80-L82 PolarHBondContact O-N 3.42Å; L82-I84 VanDerWaalsContact C-N 3.33Å; L82-I84 PolarHBondContact O-N 2.9Å; L82-I85 HydrophobicContact CD2-CD1 4.34Å; L82-I85 WeakPolarHBondContact O-CB 3.43Å; L82-I85 PolarHBondContact O-N 3.27Å; L82-D86 PolarHBondContact O-N 2.87Å
83K73Confident69.5Low144 Ų14472 Ų7263%0.62643%0.426SS*.Hα-helixtrans-65.4-34.8174.5-75.4177.5179.5-175.60112.7L79 T80 V81 D86 C87L79-K83 WeakPolarHBondContact O-CB 3.49Å; L79-K83 VanDerWaalsContact O-CG 3.29Å; L79-K83 WeakPolarHBondContact O-CG 3.41Å; L79-K83 PolarHBondContact O-N 3.16Å; T80-K83 PolarHBondContact O-N 2.74Å; V81-K83 PolarHBondContact O-N 3.05Å; K83-D86 PolarHBondContact O-N 3.3Å; K83-C87 WeakPolarHBondContact O-CB 3.42Å; K83-C87 PolarHBondContact O-N 3.14Å; K83-C87 PolarHBondContact O-SG 3.02Å
84I69.8Low68.2Low58 Ų5869.1 Ų69.130%0.29741%0.408SS..Hα-helixtrans-67.8-38.5175.4-65.1162.9000110.2V16 L17 T80 V81 L82 C87 T88V16-I84 HydrophobicContact CG1-CD1 4.48Å; L17-I84 HydrophobicContact CD1-CG2 4.35Å; L17-I84 HydrophobicContact CD2-CB 4.19Å; L17-I84 HydrophobicContact CD2-CG2 3.81Å; L17-I84 HydrophobicContact CG-CG2 4.45Å; T80-I84 HydrophobicContact CG2-CD1 4.08Å; T80-I84 WeakPolarHBondContact O-CD1 3.47Å; T80-I84 WeakPolarHBondContact O-CG1 3.46Å; T80-I84 PolarHBondContact O-N 3.38Å; V81-I84 PolarHBondContact O-N 3.22Å; L82-I84 VanDerWaalsContact C-N 3.33Å; L82-I84 PolarHBondContact O-N 2.9Å; I84-C87 CarbonylContact O-C 3.57Å; I84-C87 PolarHBondContact O-N 2.91Å; I84-T88 HydrophobicContact CG2-CG2 4.3Å; I84-T88 WeakPolarHBondContact O-CG2 3.42Å; I84-T88 PolarHBondContact O-N 3.14Å; I84-T88 PolarHBondContact O-OG1 2.9Å
85I69.4Low66.8Low18 Ų1865.4 Ų65.49%0.09240%0.397CS..Hα-helixtrans-62.4-45174.9-66.6159.5000111.2L17 Y26 V81 L82 C87 T88 L89L17-I85 HydrophobicContact CD2-CD1 4.47Å; L17-I85 HydrophobicContact CD2-CG1 3.75Å; Y26-I85 WeakPolarHBondContact O-CD1 3.33Å; V81-I85 HydrophobicContact CG1-CD1 3.99Å; V81-I85 WeakPolarHBondContact O-CD1 3.22Å; V81-I85 VanDerWaalsContact O-CG1 3.29Å; V81-I85 WeakPolarHBondContact O-CG1 3.37Å; V81-I85 PolarHBondContact O-N 3.49Å; L82-I85 HydrophobicContact CD2-CD1 4.34Å; L82-I85 WeakPolarHBondContact O-CB 3.43Å; L82-I85 PolarHBondContact O-N 3.27Å; I85-C87 VanDerWaalsContact C-N 3.26Å; I85-C87 PolarHBondContact O-N 3.43Å; I85-T88 WeakPolarHBondContact CA-OG1 3.36Å; I85-T88 PolarHBondContact O-N 3.47Å; I85-T88 PolarHBondContact O-OG1 2.96Å; I85-L89 HydrophobicContact CG2-CD1 4.3Å; I85-L89 WeakPolarHBondContact O-CG 3.44Å; I85-L89 PolarHBondContact O-N 3.34Å; I85-L89 VanDerWaalsContact O-N 3.11Å
86D66.8Low65.4Low70 Ų7067.9 Ų67.937%0.37442%0.419SS..Hα-helixtrans-64.6-33.9176.9-67.2-14.7000111.4Q28 L82 K83 T90Q28-D86 PolarHBondContact NE2-OD1 3.15Å; Q28-D86 PolarHBondContact NE2-OD2 2.93Å; L82-D86 PolarHBondContact O-N 2.87Å; K83-D86 PolarHBondContact O-N 3.3Å; D86-T90 PolarHBondContact O-OG1 2.6Å
87C58Low64Low73 Ų7368.7 Ų68.749%0.49343%0.425SS..Hα-helixtrans-74.1-31.3173.9-76.20000114.1K83 I84 I85 T90 C91K83-C87 WeakPolarHBondContact O-CB 3.42Å; K83-C87 PolarHBondContact O-N 3.14Å; K83-C87 PolarHBondContact O-SG 3.02Å; I84-C87 CarbonylContact O-C 3.57Å; I84-C87 PolarHBondContact O-N 2.91Å; I85-C87 VanDerWaalsContact C-N 3.26Å; I85-C87 PolarHBondContact O-N 3.43Å; C87-T90 VanDerWaalsContact CA-OG1 3.29Å; C87-T90 WeakPolarHBondContact CA-OG1 3.19Å; C87-T90 PolarHBondContact O-N 3Å; C87-T90 PolarHBondContact O-OG1 2.86Å; C87-T90 VanDerWaalsContact O-OG1 3.06Å; C87-C91 WeakPolarHBondContact O-CB 3.41Å; C87-C91 PolarHBondContact O-N 3.15Å; C87-C91 VanDerWaalsContact O-N 3.1Å; C87-C91 PolarHBondContact O-SG 3.03Å
88T56Low62.7Low36 Ų3672.4 Ų72.422%0.22145%0.445CS..Hα-helixtrans-77-31.2177.4490000112.4M13 L17 I84 I85 T90 C91M13-T88 HydrophobicContact CE-CG2 3.44Å; M13-T88 VanDerWaalsContact CE-CG2 3.44Å; L17-T88 HydrophobicContact CD1-CG2 4.16Å; I84-T88 HydrophobicContact CG2-CG2 4.3Å; I84-T88 WeakPolarHBondContact O-CG2 3.42Å; I84-T88 PolarHBondContact O-N 3.14Å; I84-T88 PolarHBondContact O-OG1 2.9Å; I85-T88 WeakPolarHBondContact CA-OG1 3.36Å; I85-T88 PolarHBondContact O-N 3.47Å; I85-T88 PolarHBondContact O-OG1 2.96Å; T88-T90 PolarHBondContact O-N 3.05Å; T88-C91 PolarHBondContact O-N 2.94Å
89L54.5Low62Low143 Ų14373.9 Ų73.975%0.74945%0.451SS*.THydrogen-bonded Turntrans-67.2-20.9170.6-69.9169.5000112.8I85I85-L89 HydrophobicContact CG2-CD1 4.3Å; I85-L89 WeakPolarHBondContact O-CG 3.44Å; I85-L89 PolarHBondContact O-N 3.34Å; I85-L89 VanDerWaalsContact O-N 3.11Å
90T51.7Low61.7Low111 Ų11169 Ų6968%0.68143%0.426SS*.THydrogen-bonded Turntrans-102.7-8.2179.444.60000114D86 C87 T88D86-T90 PolarHBondContact O-OG1 2.6Å; C87-T90 VanDerWaalsContact CA-OG1 3.29Å; C87-T90 WeakPolarHBondContact CA-OG1 3.19Å; C87-T90 PolarHBondContact O-N 3Å; C87-T90 PolarHBondContact O-OG1 2.86Å; C87-T90 VanDerWaalsContact O-OG1 3.06Å; T88-T90 PolarHBondContact O-N 3.05Å
91C46.6Very low61.5Low74 Ų7472.4 Ų72.450%0.543%0.433SS..  trans-102.1114.8179.2-78.10000112.6C87 T88 A93C87-C91 WeakPolarHBondContact O-CB 3.41Å; C87-C91 PolarHBondContact O-N 3.15Å; C87-C91 VanDerWaalsContact O-N 3.1Å; C87-C91 PolarHBondContact O-SG 3.03Å; T88-C91 PolarHBondContact O-N 2.94Å; C91-A93 PolarHBondContact O-N 2.93Å
92T55.9Low61.5Low130 Ų13075.7 Ų75.780%0.79846%0.456SS*.Hα-helixtrans-69.1-21.1-173.248.90000115.9
93A53.3Low61.2Low87 Ų8777.1 Ų77.172%0.71947%0.467SS*.Hα-helixtrans-81-37.9-173.500000114.5C91C91-A93 PolarHBondContact O-N 2.93Å
94A49.2Very low60.9Low43 Ų4372.1 Ų72.136%0.35546%0.456SS..Hα-helixtrans-78.1-32.3178.300000112.2A96 A97A94-A96 VanDerWaalsContact C-N 3.3Å; A94-A96 PolarHBondContact O-N 2.91Å; A94-A97 PolarHBondContact O-N 3.18Å
95A50.5Low60.5Low37 Ų3776 Ų7631%0.30648%0.477SS..Hα-helixtrans-62-36.4174.300000112.1A97 L98 M99A95-A97 VanDerWaalsContact C-N 3.28Å; A95-A97 PolarHBondContact O-N 3.27Å; A95-L98 PolarHBondContact O-N 3.28Å; A95-M99 VanDerWaalsContact O-CG 3.26Å; A95-M99 WeakPolarHBondContact O-CG 3.48Å
96A54.8Low60.4Low62 Ų6282.2 Ų82.251%0.51250%0.5SS..Hα-helixtrans-63.1-29.2179.800000113.9A94 L98A94-A96 VanDerWaalsContact C-N 3.3Å; A94-A96 PolarHBondContact O-N 2.91Å; A96-L98 VanDerWaalsContact C-N 3.32Å; A96-L98 PolarHBondContact O-N 3.19Å
97A56.5Low60.4Low81 Ų8184.1 Ų84.167%0.66951%0.509SS*.Hα-helixtrans-74.7-19.8179.100000113.7A94 A95A94-A97 PolarHBondContact O-N 3.18Å; A95-A97 VanDerWaalsContact C-N 3.28Å; A95-A97 PolarHBondContact O-N 3.27Å
98L58.1Low61.3Low113 Ų11382.1 Ų82.159%0.59250%0.495SS*.THydrogen-bonded Turntrans-96.4-3.3-179.8-66.1167.7000112.8A95 A96 P108A95-L98 PolarHBondContact O-N 3.28Å; A96-L98 VanDerWaalsContact C-N 3.32Å; A96-L98 PolarHBondContact O-N 3.19Å; L98-P108 WeakPolarHBondContact O-CD 3.46Å
99M68.3Low62.4Low54 Ų5488.6 Ų88.627%0.26652%0.515SS..SBendtrans-95.6160.8-177.5-63.7-67178.200111.6A95 K101 G104 L107A95-M99 VanDerWaalsContact O-CG 3.26Å; A95-M99 WeakPolarHBondContact O-CG 3.48Å; M99-K101 PolarHBondContact O-N 2.96Å; M99-K101 VanDerWaalsContact O-N 3.17Å; M99-G104 VanDerWaalsContact CB-O 3.24Å; M99-G104 WeakPolarHBondContact CB-O 3.38Å; M99-G104 WeakPolarHBondContact CG-O 3.24Å; M99-L107 HydrophobicContact SD-CD2 4.2Å
100C73.1Confident63.7Low1 Ų182.5 Ų82.51%0.00748%0.483CS..  trans-50.1121.5172.21720000109.9S102 C103 G104 R106 C120 C123C100-S102 PolarHBondContact O-N 2.84Å; C100-S102 VanDerWaalsContact O-N 3.12Å; C100-C103 VanDerWaalsContact CB-SG 3.54Å; C100-C103 PolarHBondContact O-N 2.81Å; C100-G104 WeakPolarHBondContact O-CA 3.08Å; C100-G104 PolarHBondContact O-N 3.21Å; C100-R106 WeakPolarHBondContact CB-O 3.45Å; C100-R106 PolarHBondContact N-O 2.95Å; C100-C120 HydrophobicContact CB-CB 3.91Å; C100-C120 PolarHBondContact SG-N 3.24Å; C100-C123 VanDerWaalsContact SG-SG 3.66Å
101K72.4Confident65.3Low165 Ų16579.7 Ų79.772%0.71746%0.462SS*.THydrogen-bonded Turntrans-65.7-20.4-173.8-154.5176.3-176.4179.80113.1M99 T117 V118M99-K101 PolarHBondContact O-N 2.96Å; M99-K101 VanDerWaalsContact O-N 3.17Å; K101-T117 HydrophobicContact CD-CG2 3.73Å; K101-V118 PolarHBondContact N-O 2.76Å
102S75.4Confident67.1Low76 Ų7676.1 Ų76.153%0.53144%0.438SS..THydrogen-bonded Turntrans-84.1-37178.5171.80000113.3C100C100-S102 PolarHBondContact O-N 2.84Å; C100-S102 VanDerWaalsContact O-N 3.12Å
103C71.4Confident68.3Low44 Ų4473.7 Ų73.730%0.29742%0.415SS..THydrogen-bonded Turntrans-118.3-7.9-174.970.60000115.5C100 N105C100-C103 VanDerWaalsContact CB-SG 3.54Å; C100-C103 PolarHBondContact O-N 2.81Å; C103-N105 PolarHBondContact O-N 3.42Å; C103-N105 PolarHBondContact O-ND2 2.78Å
104G66.3Low69.8Low38 Ų3874.2 Ų74.239%0.39241%0.405SS..SBendtrans66.2-10.5175.100000116.4M99 C100M99-G104 VanDerWaalsContact CB-O 3.24Å; M99-G104 WeakPolarHBondContact CB-O 3.38Å; M99-G104 WeakPolarHBondContact CG-O 3.24Å; C100-G104 WeakPolarHBondContact O-CA 3.08Å; C100-G104 PolarHBondContact O-N 3.21Å
105N62.9Low71.3Confident141 Ų14174.1 Ų74.175%0.75440%0.401SS*.SBendtrans-124.9-1.3-162.3-64.6-25.7000114.1C103C103-N105 PolarHBondContact O-N 3.42Å; C103-N105 PolarHBondContact O-ND2 2.78Å
106R66.3Low72.7Confident148 Ų14877.4 Ų77.456%0.55842%0.418SS*.SBendtrans-133.7145.1-178.3-61.9-174.1-173.6-137.73111.1C100 C120C100-R106 WeakPolarHBondContact CB-O 3.45Å; C100-R106 PolarHBondContact N-O 2.95Å; R106-C120 HydrophobicContact CB-CB 3.81Å
107L67.8Low74Confident110 Ų11075.7 Ų75.758%0.57640%0.401SS*.  trans-64.5133.6176.7-69.7170.7000111.3M99M99-L107 HydrophobicContact SD-CD2 4.2Å
108P76.8Confident75.2Confident30 Ų3074.4 Ų74.420%0.19539%0.385CS..  trans-75.6138.7178.831.5-33000110.8L98 V118 L119 I138L98-P108 WeakPolarHBondContact O-CD 3.46Å; P108-V118 HydrophobicContact CB-CB 3.79Å; P108-V118 HydrophobicContact CB-CG2 3.98Å; P108-V118 HydrophobicContact CG-CB 4.19Å; P108-V118 HydrophobicContact CG-CG2 3.96Å; P108-L119 CarbonylContact C-O 3.47Å; P108-L119 VanDerWaalsContact CA-O 3.24Å; P108-L119 WeakPolarHBondContact CA-O 3.34Å; P108-I138 VanDerWaalsContact C-CD1 3.49Å; P108-I138 HydrophobicContact CB-CD1 3.89Å; P108-I138 HydrophobicContact CG-CD1 4.36Å; P108-I138 WeakPolarHBondContact O-CD1 3.45Å
109R78Confident76.4Confident172 Ų17269.1 Ų69.165%0.64936%0.357SS*.  trans-125.3-14.5176.7-67.8-174.2178.5-92.7-0.3112.9L119 I138R109-L119 PolarHBondContact N-O 3.48Å; R109-I138 VanDerWaalsContact C-CD1 3.46Å; R109-I138 PolarHBondContact O-N 2.9Å
110Q82Confident77Confident16 Ų1666.7 Ų66.78%0.07535%0.345CS..EExtended strand (participates in β ladder)trans-123.5149.1-173.7-55.8-65.6-2000110.1V118 L119 E121 K124 V135 Q136 P137 I138Q110-V118 CarbonylContact O-C 3.59Å; Q110-V118 WeakPolarHBondContact O-CA 3.28Å; Q110-L119 PolarHBondContact N-O 3.03Å; Q110-L119 PolarHBondContact O-N 3.32Å; Q110-E121 WeakPolarHBondContact CG-OE2 3.44Å; Q110-E121 PolarHBondContact NE2-OE1 2.82Å; Q110-E121 PolarHBondContact NE2-OE2 3.4Å; Q110-K124 HydrophobicContact CB-CB 4.49Å; Q110-K124 HydrophobicContact CB-CD 4.3Å; Q110-K124 HydrophobicContact CG-CB 4.29Å; Q110-K124 HydrophobicContact CG-CD 3.64Å; Q110-V135 HydrophobicContact CB-CG1 4.01Å; Q110-Q136 CarbonylContact C-O 3.56Å; Q110-Q136 WeakPolarHBondContact CA-O 3.16Å; Q110-Q136 VanDerWaalsContact OE1-C 3.22Å; Q110-Q136 PolarHBondContact OE1-O 2.8Å; Q110-P137 VanDerWaalsContact OE1-N 3.15Å; Q110-I138 VanDerWaalsContact C-CG1 3.44Å; Q110-I138 WeakPolarHBondContact O-CG1 3.5Å
111F84.9Confident77.2Confident51 Ų5170.8 Ų70.822%0.22436%0.364CS..EExtended strand (participates in β ladder)trans-122.7126.5176.1177.4-102.1000108.9Y113 T117 V118 V135 Q136 I138 A141F111-Y113 HydrophobicContact CD1-CD1 4.38Å; F111-Y113 HydrophobicContact CD1-CD2 4.16Å; F111-Y113 HydrophobicContact CD1-CE1 4.35Å; F111-Y113 HydrophobicContact CD1-CE2 4.1Å; F111-Y113 HydrophobicContact CD1-CG 4.3Å; F111-Y113 AromaticContact CE1-CD1 3.84Å; F111-Y113 HydrophobicContact CE1-CD1 3.84Å; F111-Y113 HydrophobicContact CE1-CD2 4.36Å; F111-Y113 HydrophobicContact CE1-CE1 4.03Å; F111-Y113 HydrophobicContact CE1-CE2 4.5Å; F111-Y113 HydrophobicContact CE1-CG 4.03Å; F111-T117 WeakPolarHBondContact CD2-O 3.5Å; F111-V118 HydrophobicContact CD2-CG1 3.95Å; F111-V135 WeakPolarHBondContact O-CA 3.39Å; F111-V135 VanDerWaalsContact O-CG1 3.29Å; F111-V135 WeakPolarHBondContact O-CG1 3.27Å; F111-Q136 PolarHBondContact N-O 3.13Å; F111-Q136 PolarHBondContact O-N 2.9Å; F111-I138 HydrophobicContact CB-CG1 4.09Å; F111-A141 HydrophobicContact CB-CB 4.03Å; F111-A141 HydrophobicContact CD1-CB 3.77Å; F111-A141 HydrophobicContact CG-CB 4.15Å
112C85.3Confident77.5Confident0 Ų065.7 Ų65.70%035%0.347CS..EExtended strand (participates in β ladder)trans-95.8123.7175.4177.90000109.6C115 T116 T117 L119 S134 V135C112-C115 HydrophobicContact CB-CB 4.28Å; C112-C115 PolarHBondContact SG-N 2.95Å; C112-C115 VanDerWaalsContact SG-SG 3.68Å; C112-T116 VanDerWaalsContact O-CA 3.32Å; C112-T116 WeakPolarHBondContact O-CA 3.3Å; C112-T116 PolarHBondContact O-N 3.26Å; C112-T117 PolarHBondContact N-O 3.42Å; C112-T117 PolarHBondContact O-N 2.88Å; C112-L119 HydrophobicContact CB-CD1 3.69Å; C112-S134 WeakPolarHBondContact CA-O 3.37Å; C112-V135 HydrophobicContact CB-CG1 4.1Å
113Y81.7Confident77.7Confident79 Ų7962.9 Ų62.931%0.3133%0.327SS..THydrogen-bonded Turntrans-73.2-38.5-179-77.3-89.8000112.4F111 S134 Q136 A141 Q144F111-Y113 HydrophobicContact CD1-CD1 4.38Å; F111-Y113 HydrophobicContact CD1-CD2 4.16Å; F111-Y113 HydrophobicContact CD1-CE1 4.35Å; F111-Y113 HydrophobicContact CD1-CE2 4.1Å; F111-Y113 HydrophobicContact CD1-CG 4.3Å; F111-Y113 AromaticContact CE1-CD1 3.84Å; F111-Y113 HydrophobicContact CE1-CD1 3.84Å; F111-Y113 HydrophobicContact CE1-CD2 4.36Å; F111-Y113 HydrophobicContact CE1-CE1 4.03Å; F111-Y113 HydrophobicContact CE1-CE2 4.5Å; F111-Y113 HydrophobicContact CE1-CG 4.03Å; Y113-S134 PolarHBondContact N-O 3.45Å; Y113-Q136 HydrophobicContact CE2-CB 4Å; Y113-Q136 HydrophobicContact CE2-CG 3.9Å; Y113-Q136 PolarHBondContact OH-OE1 3.02Å; Y113-A141 HydrophobicContact CE2-CB 4.37Å; Y113-A141 WeakPolarHBondContact OH-CA 3.39Å; Y113-A141 WeakPolarHBondContact OH-CB 3.42Å; Y113-Q144 PolarHBondContact OH-OE1 3.39Å; Y113-Q144 VanDerWaalsContact OH-OE1 3.12Å
114D83.4Confident78.1Confident98 Ų9863 Ų6352%0.52432%0.323SS..THydrogen-bonded Turntrans-72.1-38.4-177-54.5-49.4000111.5H133 S134D114-H133 HydrophobicContact CB-CB 4.36Å; D114-H133 WeakPolarHBondContact OD2-CA 3.43Å; D114-H133 WeakPolarHBondContact OD2-CB 3.45Å; D114-H133 IonicContact OD2-CD2 3.52Å; D114-H133 IonicContact OD2-CG 2.65Å; D114-S134 PolarHBondContact OD2-N 2.83Å
115C80.5Confident78.6Confident40 Ų4063.9 Ų63.927%0.2733%0.326SS..THydrogen-bonded Turntrans-90.9-9.3178.4-54.50000113.4C112 T117 H128 H133C112-C115 HydrophobicContact CB-CB 4.28Å; C112-C115 PolarHBondContact SG-N 2.95Å; C112-C115 VanDerWaalsContact SG-SG 3.68Å; C115-T117 VanDerWaalsContact C-N 3.26Å; C115-T117 WeakPolarHBondContact O-CG2 3.47Å; C115-T117 PolarHBondContact O-N 3.48Å; C115-H128 PolarHBondContact SG-CE1 3.32Å; C115-H128 PolarHBondContact SG-ND1 3.1Å; C115-H128 VanDerWaalsContact SG-ND1 3.36Å; C115-H133 PolarHBondContact SG-CE1 2.84Å
116T80.9Confident78.9Confident106 Ų10663.4 Ų63.465%0.6532%0.324SS*.THydrogen-bonded Turntrans52.737.6-176.364.20000114.3C112C112-T116 VanDerWaalsContact O-CA 3.32Å; C112-T116 WeakPolarHBondContact O-CA 3.3Å; C112-T116 PolarHBondContact O-N 3.26Å
117T81.4Confident79Confident27 Ų2757.6 Ų57.617%0.16631%0.309CS..EExtended strand (participates in β ladder)trans-131.4153.4-174.950.70000113.2K101 F111 C112 C115K101-T117 HydrophobicContact CD-CG2 3.73Å; F111-T117 WeakPolarHBondContact CD2-O 3.5Å; C112-T117 PolarHBondContact N-O 3.42Å; C112-T117 PolarHBondContact O-N 2.88Å; C115-T117 VanDerWaalsContact C-N 3.26Å; C115-T117 WeakPolarHBondContact O-CG2 3.47Å; C115-T117 PolarHBondContact O-N 3.48Å
118V81.8Confident79Confident54 Ų5453.4 Ų53.433%0.32729%0.287SS..EExtended strand (participates in β ladder)trans-94.2133175.3-64.80000110.6K101 P108 Q110 F111 I138K101-V118 PolarHBondContact N-O 2.76Å; P108-V118 HydrophobicContact CB-CB 3.79Å; P108-V118 HydrophobicContact CB-CG2 3.98Å; P108-V118 HydrophobicContact CG-CB 4.19Å; P108-V118 HydrophobicContact CG-CG2 3.96Å; Q110-V118 CarbonylContact O-C 3.59Å; Q110-V118 WeakPolarHBondContact O-CA 3.28Å; F111-V118 HydrophobicContact CD2-CG1 3.95Å; V118-I138 HydrophobicContact CB-CD1 4.11Å; V118-I138 HydrophobicContact CG1-CD1 4.11Å; V118-I138 HydrophobicContact CG1-CG1 4.35Å
119L83.3Confident78.5Confident1 Ų156.9 Ų56.91%0.00530%0.303CS..EExtended strand (participates in β ladder)trans-135.2153-166.1-58.5165.5000111.4P108 R109 Q110 C112 C123 H128P108-L119 CarbonylContact C-O 3.47Å; P108-L119 VanDerWaalsContact CA-O 3.24Å; P108-L119 WeakPolarHBondContact CA-O 3.34Å; R109-L119 PolarHBondContact N-O 3.48Å; Q110-L119 PolarHBondContact N-O 3.03Å; Q110-L119 PolarHBondContact O-N 3.32Å; C112-L119 HydrophobicContact CB-CD1 3.69Å; L119-C123 HydrophobicContact CB-CB 4.46Å; L119-C123 HydrophobicContact CD2-CB 4.44Å; L119-H128 HydrophobicContact CD1-CB 4.23Å; L119-H128 WeakPolarHBondContact CD1-CD2 3.15Å
120C80.9Confident78Confident4 Ų456.9 Ų56.93%0.02731%0.31CS..  trans-83.1167170.177.50000111.7C100 R106 V122 C123 K124C100-C120 HydrophobicContact CB-CB 3.91Å; C100-C120 PolarHBondContact SG-N 3.24Å; R106-C120 HydrophobicContact CB-CB 3.81Å; C120-V122 VanDerWaalsContact C-N 3.25Å; C120-V122 PolarHBondContact O-N 3.1Å; C120-C123 PolarHBondContact O-N 2.99Å; C120-C123 PolarHBondContact SG-SG 2.96Å; C120-K124 PolarHBondContact O-N 2.9Å
121E77.7Confident77.5Confident86 Ų8662.4 Ų62.440%0.40234%0.336SS..Hα-helixtrans-60.9-31.9-176.2-155.765.5-146.500113.4Q110 K124 A125Q110-E121 WeakPolarHBondContact CG-OE2 3.44Å; Q110-E121 PolarHBondContact NE2-OE1 2.82Å; Q110-E121 PolarHBondContact NE2-OE2 3.4Å; E121-K124 WeakPolarHBondContact O-CB 3.31Å; E121-K124 IonicContact OE1-NZ 2.82Å; E121-K124 PolarHBondContact OE1-NZ 2.81Å; E121-A125 PolarHBondContact O-N 3.15Å
122V78.9Confident77.2Confident59 Ų5963 Ų6336%0.35836%0.357SS..Hα-helixtrans-73.5-46.9179.3-176.80000110.9C120 K124 A125 D126C120-V122 VanDerWaalsContact C-N 3.25Å; C120-V122 PolarHBondContact O-N 3.1Å; V122-K124 PolarHBondContact O-N 3.42Å; V122-A125 PolarHBondContact O-N 3.06Å; V122-D126 PolarHBondContact O-N 3.49Å
123C79.7Confident77.1Confident16 Ų1665.5 Ų65.511%0.10837%0.368CS..Hα-helixtrans-64.7-27176.9-63.60000112.7C100 L119 C120 G127 H128C100-C123 VanDerWaalsContact SG-SG 3.66Å; L119-C123 HydrophobicContact CB-CB 4.46Å; L119-C123 HydrophobicContact CD2-CB 4.44Å; C120-C123 PolarHBondContact O-N 2.99Å; C120-C123 PolarHBondContact SG-SG 2.96Å; C123-G127 PolarHBondContact O-N 2.8Å; C123-H128 PolarHBondContact O-N 3.18Å
124K80.8Confident77.2Confident48 Ų4864.6 Ų64.621%0.20937%0.374CS..Iπ-helixtrans-60.7-50168.8166.2-175.7158-162.30110.5Q110 C120 E121 V122 H128 L129 V135Q110-K124 HydrophobicContact CB-CB 4.49Å; Q110-K124 HydrophobicContact CB-CD 4.3Å; Q110-K124 HydrophobicContact CG-CB 4.29Å; Q110-K124 HydrophobicContact CG-CD 3.64Å; C120-K124 PolarHBondContact O-N 2.9Å; E121-K124 WeakPolarHBondContact O-CB 3.31Å; E121-K124 IonicContact OE1-NZ 2.82Å; E121-K124 PolarHBondContact OE1-NZ 2.81Å; V122-K124 PolarHBondContact O-N 3.42Å; K124-H128 PolarHBondContact O-N 3.37Å; K124-L129 WeakPolarHBondContact O-CB 3.5Å; K124-L129 PolarHBondContact O-N 3.22Å; K124-V135 HydrophobicContact CG-CG1 4.45Å; K124-V135 HydrophobicContact CG-CG2 4.49Å
125A75.1Confident77.3Confident56 Ų5661.2 Ų61.246%0.46336%0.357SS..Iπ-helixtrans-71.7-45.4-176.100000113E121 V122E121-A125 PolarHBondContact O-N 3.15Å; V122-A125 PolarHBondContact O-N 3.06Å
126D70.3Confident77.5Confident131 Ų13162.2 Ų62.270%0.70136%0.357SS*.Iπ-helixtrans-84.9-19.3-169.5-73.7-13.9000114.4V122V122-D126 PolarHBondContact O-N 3.49Å
127G67.3Low77.6Confident25 Ų2560.2 Ų60.226%0.25835%0.346SS..Iπ-helixtrans-126.4-51-174.600000114C123 E131C123-G127 PolarHBondContact O-N 2.8Å; G127-E131 WeakPolarHBondContact O-CB 3.32Å; G127-E131 WeakPolarHBondContact O-CG 3.35Å
128H68.8Low77.5Confident23 Ų2361.3 Ų61.311%0.10635%0.35CS..Iπ-helixtrans-92.7-34.8-168-72.2-97000114.4C115 L119 C123 K124 G132 H133 V135C115-H128 PolarHBondContact SG-CE1 3.32Å; C115-H128 PolarHBondContact SG-ND1 3.1Å; C115-H128 VanDerWaalsContact SG-ND1 3.36Å; L119-H128 HydrophobicContact CD1-CB 4.23Å; L119-H128 WeakPolarHBondContact CD1-CD2 3.15Å; C123-H128 PolarHBondContact O-N 3.18Å; K124-H128 PolarHBondContact O-N 3.37Å; H128-G132 PolarHBondContact O-N 2.8Å; H128-H133 HydrophobicContact CB-CB 4.26Å; H128-H133 AromaticContact ND1-ND1 3.36Å; H128-H133 PolarHBondContact ND1-ND1 2.8Å; H128-H133 VanDerWaalsContact O-CB 3.31Å; H128-H133 WeakPolarHBondContact O-CB 3.39Å; H128-H133 PolarHBondContact O-N 3.28Å; H128-V135 HydrophobicContact CB-CG2 4.32Å
129L66.9Low77.2Confident103 Ų10365.9 Ų65.954%0.53937%0.366SS..THydrogen-bonded Turntrans-75.8-34.7179.9-160.775.8000111.7K124 E131 G132 V135K124-L129 WeakPolarHBondContact O-CB 3.5Å; K124-L129 PolarHBondContact O-N 3.22Å; L129-E131 VanDerWaalsContact C-N 3.31Å; L129-G132 PolarHBondContact O-N 2.85Å; L129-V135 HydrophobicContact CD1-CG2 4.44Å
130H66.9Low77.2Confident172 Ų17268.6 Ų68.680%0.79638%0.383SS*.THydrogen-bonded Turntrans-70.4-28.1176-165.6-78.1000112.4G132H130-G132 VanDerWaalsContact C-N 3.29Å
131E71Confident77.1Confident131 Ų13168.9 Ų68.961%0.61239%0.385SS*.THydrogen-bonded Turntrans-82.9-1.3173.5-71.4177.817200113.4G127 L129 H133G127-E131 WeakPolarHBondContact O-CB 3.32Å; G127-E131 WeakPolarHBondContact O-CG 3.35Å; L129-E131 VanDerWaalsContact C-N 3.31Å; E131-H133 IonicContact OE2-CE1 2.64Å; E131-H133 PolarHBondContact OE2-CE1 3Å; E131-H133 IonicContact OE2-ND1 3.93Å
132G77.9Confident77.1Confident65 Ų6566.1 Ų66.167%0.6738%0.377SS*.THydrogen-bonded Turntrans80.415177.700000114.9H128 L129 H130H128-G132 PolarHBondContact O-N 2.8Å; L129-G132 PolarHBondContact O-N 2.85Å; H130-G132 VanDerWaalsContact C-N 3.29Å
133H84.3Confident77.3Confident51 Ų5168 Ų6824%0.23638%0.382CS..  trans-73145.2179.8-63.7144.6000112.9D114 C115 H128 E131 V135D114-H133 HydrophobicContact CB-CB 4.36Å; D114-H133 WeakPolarHBondContact OD2-CA 3.43Å; D114-H133 WeakPolarHBondContact OD2-CB 3.45Å; D114-H133 IonicContact OD2-CD2 3.52Å; D114-H133 IonicContact OD2-CG 2.65Å; C115-H133 PolarHBondContact SG-CE1 2.84Å; H128-H133 HydrophobicContact CB-CB 4.26Å; H128-H133 AromaticContact ND1-ND1 3.36Å; H128-H133 PolarHBondContact ND1-ND1 2.8Å; H128-H133 VanDerWaalsContact O-CB 3.31Å; H128-H133 WeakPolarHBondContact O-CB 3.39Å; H128-H133 PolarHBondContact O-N 3.28Å; E131-H133 IonicContact OE2-CE1 2.64Å; E131-H133 PolarHBondContact OE2-CE1 3Å; E131-H133 IonicContact OE2-ND1 3.93Å; H133-V135 VanDerWaalsContact O-CG2 3.24Å; H133-V135 WeakPolarHBondContact O-CG2 3.39Å; H133-V135 PolarHBondContact O-N 3.36Å
134S83Confident77.5Confident61 Ų6172.1 Ų72.143%0.42740%0.399SS..  trans-76.7113.1175.6-176.90000110.7C112 Y113 D114C112-S134 WeakPolarHBondContact CA-O 3.37Å; Y113-S134 PolarHBondContact N-O 3.45Å; D114-S134 PolarHBondContact OD2-N 2.83Å
135V85.7Confident77.6Confident26 Ų2676.1 Ų76.116%0.15841%0.413CS..EExtended strand (participates in β ladder)trans-124.4133.4-176.9-140.70000110.3Q110 F111 C112 K124 H128 L129 H133Q110-V135 HydrophobicContact CB-CG1 4.01Å; F111-V135 WeakPolarHBondContact O-CA 3.39Å; F111-V135 VanDerWaalsContact O-CG1 3.29Å; F111-V135 WeakPolarHBondContact O-CG1 3.27Å; C112-V135 HydrophobicContact CB-CG1 4.1Å; K124-V135 HydrophobicContact CG-CG1 4.45Å; K124-V135 HydrophobicContact CG-CG2 4.49Å; H128-V135 HydrophobicContact CB-CG2 4.32Å; L129-V135 HydrophobicContact CD1-CG2 4.44Å; H133-V135 VanDerWaalsContact O-CG2 3.24Å; H133-V135 WeakPolarHBondContact O-CG2 3.39Å; H133-V135 PolarHBondContact O-N 3.36Å
136Q84.7Confident77.9Confident61 Ų6181.2 Ų81.229%0.28542%0.42SS..EExtended strand (participates in β ladder)trans-132.6158.2174.9-69-169.5-11.900111.7Q110 F111 Y113 I138Q110-Q136 CarbonylContact C-O 3.56Å; Q110-Q136 WeakPolarHBondContact CA-O 3.16Å; Q110-Q136 VanDerWaalsContact OE1-C 3.22Å; Q110-Q136 PolarHBondContact OE1-O 2.8Å; F111-Q136 PolarHBondContact N-O 3.13Å; F111-Q136 PolarHBondContact O-N 2.9Å; Y113-Q136 HydrophobicContact CE2-CB 4Å; Y113-Q136 HydrophobicContact CE2-CG 3.9Å; Y113-Q136 PolarHBondContact OH-OE1 3.02Å; Q136-I138 PolarHBondContact O-N 3.14Å
137P84.1Confident78.7Confident64 Ų6483.1 Ų83.142%0.41642%0.423SS..EExtended strand (participates in β ladder)trans-56135.8171.7-24.434.4000110.9Q110 K139 V140 A141Q110-P137 VanDerWaalsContact OE1-N 3.15Å; P137-K139 PolarHBondContact O-N 2.81Å; P137-V140 HydrophobicContact CB-CG2 4.35Å; P137-V140 PolarHBondContact O-N 3.48Å; P137-A141 PolarHBondContact O-N 3.11Å; P137-A141 VanDerWaalsContact O-N 3.14Å
138I78.9Confident79.6Confident50 Ų5086.4 Ų86.426%0.25643%0.431SS..Hα-helixtrans-53.3-37.2-176.7-69.5167.8000111.2P108 R109 Q110 F111 V118 Q136 V140 A141 A142P108-I138 VanDerWaalsContact C-CD1 3.49Å; P108-I138 HydrophobicContact CB-CD1 3.89Å; P108-I138 HydrophobicContact CG-CD1 4.36Å; P108-I138 WeakPolarHBondContact O-CD1 3.45Å; R109-I138 VanDerWaalsContact C-CD1 3.46Å; R109-I138 PolarHBondContact O-N 2.9Å; Q110-I138 VanDerWaalsContact C-CG1 3.44Å; Q110-I138 WeakPolarHBondContact O-CG1 3.5Å; F111-I138 HydrophobicContact CB-CG1 4.09Å; V118-I138 HydrophobicContact CB-CD1 4.11Å; V118-I138 HydrophobicContact CG1-CD1 4.11Å; V118-I138 HydrophobicContact CG1-CG1 4.35Å; Q136-I138 PolarHBondContact O-N 3.14Å; I138-V140 PolarHBondContact O-N 3.44Å; I138-A141 PolarHBondContact O-N 2.81Å; I138-A142 WeakPolarHBondContact O-CB 3.41Å; I138-A142 PolarHBondContact O-N 3.49Å
139K75.4Confident80.3Confident151 Ų15189 Ų8966%0.65745%0.445SS*.Hα-helixtrans-58.4-45.5179.1-169.9178.1179.1-176.80112.2P137 E143P137-K139 PolarHBondContact O-N 2.81Å; K139-E143 VanDerWaalsContact CE-OE1 3.25Å; K139-E143 WeakPolarHBondContact CE-OE1 3.07Å; K139-E143 WeakPolarHBondContact O-CB 3.42Å; K139-E143 VanDerWaalsContact O-CG 3.28Å; K139-E143 WeakPolarHBondContact O-CG 2.94Å; K139-E143 PolarHBondContact O-N 2.92Å
140V81.9Confident81.2Confident58 Ų5885.8 Ų85.835%0.35244%0.437SS..Hα-helixtrans-71.7-45.5-178.3-179.70000110.7P137 I138 A142 E143 Q144P137-V140 HydrophobicContact CB-CG2 4.35Å; P137-V140 PolarHBondContact O-N 3.48Å; I138-V140 PolarHBondContact O-N 3.44Å; V140-A142 VanDerWaalsContact C-N 3.32Å; V140-A142 PolarHBondContact O-N 3.18Å; V140-E143 PolarHBondContact O-N 2.93Å; V140-Q144 WeakPolarHBondContact O-CG 3.21Å; V140-Q144 PolarHBondContact O-N 2.87Å
141A80.8Confident82.2Confident9 Ų979.7 Ų79.77%0.07442%0.421CS..Hα-helixtrans-61.3-41.3177.100000111.8F111 Y113 P137 I138 R145F111-A141 HydrophobicContact CB-CB 4.03Å; F111-A141 HydrophobicContact CD1-CB 3.77Å; F111-A141 HydrophobicContact CG-CB 4.15Å; Y113-A141 HydrophobicContact CE2-CB 4.37Å; Y113-A141 WeakPolarHBondContact OH-CA 3.39Å; Y113-A141 WeakPolarHBondContact OH-CB 3.42Å; P137-A141 PolarHBondContact O-N 3.11Å; P137-A141 VanDerWaalsContact O-N 3.14Å; I138-A141 PolarHBondContact O-N 2.81Å; A141-R145 WeakPolarHBondContact O-CB 3.45Å; A141-R145 PolarHBondContact O-N 3.38Å
142A76.9Confident83.1Confident28 Ų2880.9 Ų80.923%0.23142%0.419CS..Hα-helixtrans-67.7-40.517600000112.3I138 V140 R145 R146I138-A142 WeakPolarHBondContact O-CB 3.41Å; I138-A142 PolarHBondContact O-N 3.49Å; V140-A142 VanDerWaalsContact C-N 3.32Å; V140-A142 PolarHBondContact O-N 3.18Å; A142-R145 PolarHBondContact O-N 3.22Å; A142-R146 WeakPolarHBondContact O-CB 3.32Å; A142-R146 VanDerWaalsContact O-CG 3.22Å; A142-R146 WeakPolarHBondContact O-CG 3.3Å; A142-R146 PolarHBondContact O-N 3.46Å
143E83.2Confident83.3Confident100 Ų10082.8 Ų82.847%0.46741%0.414SS..Hα-helixtrans-62.6-42.3175.5-79.5169.8-167.600112.2K139 V140 R146 K147K139-E143 VanDerWaalsContact CE-OE1 3.25Å; K139-E143 WeakPolarHBondContact CE-OE1 3.07Å; K139-E143 WeakPolarHBondContact O-CB 3.42Å; K139-E143 VanDerWaalsContact O-CG 3.28Å; K139-E143 WeakPolarHBondContact O-CG 2.94Å; K139-E143 PolarHBondContact O-N 2.92Å; V140-E143 PolarHBondContact O-N 2.93Å; E143-R146 PolarHBondContact O-N 3.09Å; E143-K147 PolarHBondContact O-N 2.78Å
144Q84.2Confident83.4Confident102 Ų10282.6 Ų82.648%0.47742%0.421SS..Hα-helixtrans-63.2-46.6174.5-72.9179.7-400111.9Y113 V140 R146 K147 E148Y113-Q144 PolarHBondContact OH-OE1 3.39Å; Y113-Q144 VanDerWaalsContact OH-OE1 3.12Å; V140-Q144 WeakPolarHBondContact O-CG 3.21Å; V140-Q144 PolarHBondContact O-N 2.87Å; Q144-R146 VanDerWaalsContact C-N 3.34Å; Q144-R146 PolarHBondContact O-N 3.36Å; Q144-K147 WeakPolarHBondContact O-CB 3.31Å; Q144-K147 PolarHBondContact O-N 3.29Å; Q144-K147 VanDerWaalsContact O-N 3.14Å; Q144-E148 PolarHBondContact O-N 2.85Å
145R81.5Confident83.7Confident131 Ų13182.3 Ų82.349%0.49442%0.422SS..Hα-helixtrans-64.5-37.8178.2-168.259.6170.4-178-3.7112.2A141 A142 K147 E148 L149A141-R145 WeakPolarHBondContact O-CB 3.45Å; A141-R145 PolarHBondContact O-N 3.38Å; A142-R145 PolarHBondContact O-N 3.22Å; R145-K147 VanDerWaalsContact C-N 3.34Å; R145-K147 PolarHBondContact O-N 2.85Å; R145-E148 IonicContact CZ-OE2 3.06Å; R145-E148 IonicContact NE-OE2 2.95Å; R145-E148 IonicContact NH1-OE1 3.67Å; R145-E148 PolarHBondContact NH1-OE1 2.89Å; R145-E148 IonicContact NH1-OE2 3.64Å; R145-E148 PolarHBondContact NH1-OE2 3.05Å; R145-E148 PolarHBondContact O-N 2.8Å; R145-L149 HydrophobicContact CG-CD1 4.16Å; R145-L149 WeakPolarHBondContact O-CB 3.47Å; R145-L149 VanDerWaalsContact O-CG 3.3Å; R145-L149 WeakPolarHBondContact O-CG 3.46Å; R145-L149 PolarHBondContact O-N 3.39Å
146R82.8Confident83.6Confident163 Ų16386.6 Ų86.662%0.61544%0.444SS*.Hα-helixtrans-61.7-39.6172.2-76.9-179.9-164.7115.4-3111.9A142 E143 Q144 G150A142-R146 WeakPolarHBondContact O-CB 3.32Å; A142-R146 VanDerWaalsContact O-CG 3.22Å; A142-R146 WeakPolarHBondContact O-CG 3.3Å; A142-R146 PolarHBondContact O-N 3.46Å; E143-R146 PolarHBondContact O-N 3.09Å; Q144-R146 VanDerWaalsContact C-N 3.34Å; Q144-R146 PolarHBondContact O-N 3.36Å; R146-G150 PolarHBondContact O-N 2.83Å
147K86.4Confident83.6Confident172 Ų17291.8 Ų91.875%0.74846%0.461SS*.Hα-helixtrans-66.5-44177.6-169.7178.4-179.8-1790112E143 Q144 R145 G150 G151E143-K147 PolarHBondContact O-N 2.78Å; Q144-K147 WeakPolarHBondContact O-CB 3.31Å; Q144-K147 PolarHBondContact O-N 3.29Å; Q144-K147 VanDerWaalsContact O-N 3.14Å; R145-K147 VanDerWaalsContact C-N 3.34Å; R145-K147 PolarHBondContact O-N 2.85Å; K147-G150 PolarHBondContact O-N 3.43Å; K147-G151 PolarHBondContact O-N 3Å
148E86.4Confident83.9Confident94 Ų9494.1 Ų94.144%0.43947%0.47SS..Hα-helixtrans-61.4-49.9175.5-173.3-162.915500111.6Q144 R145 G150 G151 R152Q144-E148 PolarHBondContact O-N 2.85Å; R145-E148 IonicContact CZ-OE2 3.06Å; R145-E148 IonicContact NE-OE2 2.95Å; R145-E148 IonicContact NH1-OE1 3.67Å; R145-E148 PolarHBondContact NH1-OE1 2.89Å; R145-E148 IonicContact NH1-OE2 3.64Å; R145-E148 PolarHBondContact NH1-OE2 3.05Å; R145-E148 PolarHBondContact O-N 2.8Å; E148-G150 VanDerWaalsContact C-N 3.3Å; E148-G150 PolarHBondContact O-N 3.02Å; E148-G151 PolarHBondContact O-N 3.5Å; E148-R152 PolarHBondContact O-N 3.42Å
149L84.1Confident84.5Confident77 Ų7795.5 Ų95.540%0.40348%0.48SS..Hα-helixtrans-63-38176.7-70.5173.4000111.7R145 G151 R152 L153R145-L149 HydrophobicContact CG-CD1 4.16Å; R145-L149 WeakPolarHBondContact O-CB 3.47Å; R145-L149 VanDerWaalsContact O-CG 3.3Å; R145-L149 WeakPolarHBondContact O-CG 3.46Å; R145-L149 PolarHBondContact O-N 3.39Å; L149-G151 PolarHBondContact O-N 2.82Å; L149-R152 PolarHBondContact O-N 2.8Å; L149-L153 WeakPolarHBondContact O-CB 3.29Å; L149-L153 VanDerWaalsContact O-CG 3.3Å; L149-L153 WeakPolarHBondContact O-CG 3.3Å; L149-L153 PolarHBondContact O-N 3.01Å
150G85.2Confident84.6Confident35 Ų3593.1 Ų93.136%0.36147%0.473SS..Hα-helixtrans-59.9-42.117400000112.8R146 K147 E148 L153 A154R146-G150 PolarHBondContact O-N 2.83Å; K147-G150 PolarHBondContact O-N 3.43Å; E148-G150 VanDerWaalsContact C-N 3.3Å; E148-G150 PolarHBondContact O-N 3.02Å; G150-L153 PolarHBondContact O-N 2.79Å; G150-A154 WeakPolarHBondContact O-CB 3.42Å; G150-A154 PolarHBondContact O-N 2.96Å
151G88.7Confident84.8Confident44 Ų4491.5 Ų91.545%0.45447%0.468SS..Hα-helixtrans-63.5-44.217400000112.7K147 E148 L149 A154 A155K147-G151 PolarHBondContact O-N 3Å; E148-G151 PolarHBondContact O-N 3.5Å; L149-G151 PolarHBondContact O-N 2.82Å; G151-A154 PolarHBondContact O-N 2.82Å; G151-A155 PolarHBondContact O-N 3.21Å
152R88.9Confident85.3Confident156 Ų15695.4 Ų95.459%0.58949%0.488SS*.Hα-helixtrans-64.1-40175.7-68-179.969.4174.90.6112.2E148 L149 A155 L156E148-R152 PolarHBondContact O-N 3.42Å; L149-R152 PolarHBondContact O-N 2.8Å; R152-A155 PolarHBondContact O-N 3.16Å; R152-L156 WeakPolarHBondContact O-CG 3.36Å; R152-L156 PolarHBondContact O-N 3.35Å
153L82.1Confident85.6Confident106 Ų10699 Ų9956%0.55550%0.502SS*.Hα-helixtrans-64.5-39.4175.4-77.4169.9000112.2L149 G150 L156 R157L149-L153 WeakPolarHBondContact O-CB 3.29Å; L149-L153 VanDerWaalsContact O-CG 3.3Å; L149-L153 WeakPolarHBondContact O-CG 3.3Å; L149-L153 PolarHBondContact O-N 3.01Å; G150-L153 PolarHBondContact O-N 2.79Å; L153-L156 PolarHBondContact O-N 2.93Å; L153-R157 WeakPolarHBondContact O-CB 3.49Å; L153-R157 PolarHBondContact O-N 2.85Å
154A86.5Confident85.5Confident46 Ų4699.7 Ų99.738%0.3851%0.505SS..Hα-helixtrans-62.3-47.7174.600000111.4G150 G151 L156 R157 D158G150-A154 WeakPolarHBondContact O-CB 3.42Å; G150-A154 PolarHBondContact O-N 2.96Å; G151-A154 PolarHBondContact O-N 2.82Å; A154-L156 VanDerWaalsContact C-N 3.33Å; A154-L156 PolarHBondContact O-N 3.4Å; A154-R157 WeakPolarHBondContact O-CB 3.23Å; A154-R157 PolarHBondContact O-N 2.63Å; A154-R157 VanDerWaalsContact O-N 3.11Å; A154-D158 PolarHBondContact O-N 3.18Å
155A90.3Very high85.9Confident55 Ų55101.7 Ų101.746%0.45551%0.512SS..Hα-helixtrans-59.8-41.8176.700000112.5G151 R152 R157 D158 V159G151-A155 PolarHBondContact O-N 3.21Å; R152-A155 PolarHBondContact O-N 3.16Å; A155-R157 VanDerWaalsContact C-N 3.33Å; A155-R157 PolarHBondContact O-N 2.85Å; A155-D158 PolarHBondContact O-N 2.92Å; A155-V159 WeakPolarHBondContact O-CG2 3.47Å; A155-V159 PolarHBondContact O-N 2.84Å; A155-V159 VanDerWaalsContact O-N 3.1Å
156L81.8Confident86.2Confident117 Ų117102.5 Ų102.561%0.61352%0.519SS*.Hα-helixtrans-65.1-35.9175.7-73.9172.4000112.5R152 L153 A154 V159 M160R152-L156 WeakPolarHBondContact O-CG 3.36Å; R152-L156 PolarHBondContact O-N 3.35Å; L153-L156 PolarHBondContact O-N 2.93Å; A154-L156 VanDerWaalsContact C-N 3.33Å; A154-L156 PolarHBondContact O-N 3.4Å; L156-V159 PolarHBondContact O-N 2.94Å; L156-M160 WeakPolarHBondContact O-CB 3.33Å; L156-M160 PolarHBondContact O-N 2.95Å
157R85.8Confident85.8Confident169 Ų169100.9 Ų100.964%0.63852%0.517SS*.Hα-helixtrans-65.5-39.5176.3-169.4-178.9-64154.70.7111.8L153 A154 A155 M160 G161L153-R157 WeakPolarHBondContact O-CB 3.49Å; L153-R157 PolarHBondContact O-N 2.85Å; A154-R157 WeakPolarHBondContact O-CB 3.23Å; A154-R157 PolarHBondContact O-N 2.63Å; A154-R157 VanDerWaalsContact O-N 3.11Å; A155-R157 VanDerWaalsContact C-N 3.33Å; A155-R157 PolarHBondContact O-N 2.85Å; R157-M160 HydrophobicContact CG-CE 4.31Å; R157-M160 PolarHBondContact O-N 2.85Å; R157-G161 PolarHBondContact O-N 2.82Å
158D91.2Very high85.9Confident113 Ų11396 Ų9660%0.60450%0.501SS*.Hα-helixtrans-65.8-42.7175.8-72.2-14000111.7A154 A155 M160 G161 N162A154-D158 PolarHBondContact O-N 3.18Å; A155-D158 PolarHBondContact O-N 2.92Å; D158-M160 VanDerWaalsContact C-N 3.34Å; D158-M160 PolarHBondContact O-N 2.9Å; D158-G161 PolarHBondContact O-N 2.79Å; D158-N162 PolarHBondContact O-N 3.37Å; D158-N162 PolarHBondContact O-ND2 3.45Å
159V90.1Very high86.2Confident80 Ų8095 Ų9549%0.48550%0.502SS..Hα-helixtrans-60.6-44.6173.9173.40000110.9A155 L156 G161 N162 I163A155-V159 WeakPolarHBondContact O-CG2 3.47Å; A155-V159 PolarHBondContact O-N 2.84Å; A155-V159 VanDerWaalsContact O-N 3.1Å; L156-V159 PolarHBondContact O-N 2.94Å; V159-G161 VanDerWaalsContact C-N 3.32Å; V159-G161 PolarHBondContact O-N 2.82Å; V159-N162 PolarHBondContact O-N 3.1Å; V159-I163 HydrophobicContact CG1-CD1 3.88Å; V159-I163 HydrophobicContact CG1-CG1 4.43Å; V159-I163 WeakPolarHBondContact O-CG1 3.46Å; V159-I163 PolarHBondContact O-N 2.91Å
160M78.6Confident86.1Confident100 Ų10096.8 Ų96.849%0.49351%0.511SS..Hα-helixtrans-60.7-41.5175.9-175.6176.361.600111.7L156 R157 D158 N162 I163 Q164L156-M160 WeakPolarHBondContact O-CB 3.33Å; L156-M160 PolarHBondContact O-N 2.95Å; R157-M160 HydrophobicContact CG-CE 4.31Å; R157-M160 PolarHBondContact O-N 2.85Å; D158-M160 VanDerWaalsContact C-N 3.34Å; D158-M160 PolarHBondContact O-N 2.9Å; M160-N162 VanDerWaalsContact C-N 3.34Å; M160-N162 PolarHBondContact O-N 3.05Å; M160-I163 PolarHBondContact O-N 3.43Å; M160-Q164 WeakPolarHBondContact O-CG 2.82Å; M160-Q164 PolarHBondContact O-N 2.71Å
161G84.8Confident85.8Confident24 Ų24100 Ų10025%0.24752%0.517CS..Hα-helixtrans-60.9-40.9174.100000112.8R157 D158 V159 Q164 K165R157-G161 PolarHBondContact O-N 2.82Å; D158-G161 PolarHBondContact O-N 2.79Å; V159-G161 VanDerWaalsContact C-N 3.32Å; V159-G161 PolarHBondContact O-N 2.82Å; G161-Q164 PolarHBondContact O-N 2.86Å; G161-K165 WeakPolarHBondContact O-CG 3.33Å; G161-K165 PolarHBondContact O-N 2.89Å
162N91.7Very high85.9Confident92 Ų92103.1 Ų103.149%0.49252%0.523SS..Hα-helixtrans-67-39.6175.4-71.6-28.4000112.5D158 V159 M160 K165 K166D158-N162 PolarHBondContact O-N 3.37Å; D158-N162 PolarHBondContact O-ND2 3.45Å; V159-N162 PolarHBondContact O-N 3.1Å; M160-N162 VanDerWaalsContact C-N 3.34Å; M160-N162 PolarHBondContact O-N 3.05Å; N162-K165 PolarHBondContact O-N 2.91Å; N162-K166 WeakPolarHBondContact O-CG 3.5Å; N162-K166 PolarHBondContact O-N 2.99Å
163I83.1Confident86.1Confident104 Ų104100.2 Ų100.253%0.53352%0.518SS..Hα-helixtrans-63.7-43.6174.9-69.5169000110.3V159 M160 K165 K166 K167V159-I163 HydrophobicContact CG1-CD1 3.88Å; V159-I163 HydrophobicContact CG1-CG1 4.43Å; V159-I163 WeakPolarHBondContact O-CG1 3.46Å; V159-I163 PolarHBondContact O-N 2.91Å; M160-I163 PolarHBondContact O-N 3.43Å; I163-K165 PolarHBondContact O-N 3.01Å; I163-K166 PolarHBondContact O-N 2.91Å; I163-K167 WeakPolarHBondContact O-CB 3.25Å; I163-K167 PolarHBondContact O-N 3.06Å
164Q80.9Confident85.9Confident114 Ų11497.4 Ų97.453%0.53351%0.507SS..Hα-helixtrans-60.9-44.8176.8-75.2176.6-9.600111.7M160 G161 K166 K167 T168M160-Q164 WeakPolarHBondContact O-CG 2.82Å; M160-Q164 PolarHBondContact O-N 2.71Å; G161-Q164 PolarHBondContact O-N 2.86Å; Q164-K166 PolarHBondContact O-N 2.78Å; Q164-K167 WeakPolarHBondContact O-CB 3.19Å; Q164-K167 PolarHBondContact O-N 2.96Å; Q164-T168 WeakPolarHBondContact O-CG2 3.25Å; Q164-T168 PolarHBondContact O-N 2.95Å
165K92.6Very high85.7Confident144 Ų144101.6 Ų101.663%0.62652%0.517SS*.Hα-helixtrans-57.7-48.9173.6-72.2174.7-177.5176.40111.5G161 N162 I163 K167 T168 T169G161-K165 WeakPolarHBondContact O-CG 3.33Å; G161-K165 PolarHBondContact O-N 2.89Å; N162-K165 PolarHBondContact O-N 2.91Å; I163-K165 PolarHBondContact O-N 3.01Å; K165-K167 VanDerWaalsContact C-N 3.31Å; K165-K167 PolarHBondContact O-N 3Å; K165-T168 PolarHBondContact O-N 3.39Å; K165-T168 PolarHBondContact O-OG1 2.78Å; K165-T169 PolarHBondContact O-N 3.46Å; K165-T169 PolarHBondContact O-OG1 2.98Å
166K88.8Confident85.7Confident148 Ų148101.6 Ų101.664%0.64351%0.514SS*.Hα-helixtrans-59.8-40.3176.9-74.3-177.2178.6-176.40112.5N162 I163 Q164 T169 L170N162-K166 WeakPolarHBondContact O-CG 3.5Å; N162-K166 PolarHBondContact O-N 2.99Å; I163-K166 PolarHBondContact O-N 2.91Å; Q164-K166 PolarHBondContact O-N 2.78Å; K166-T169 WeakPolarHBondContact CA-OG1 3.05Å; K166-T169 PolarHBondContact O-N 2.81Å; K166-T169 PolarHBondContact O-OG1 2.84Å; K166-L170 WeakPolarHBondContact O-CG 3.38Å; K166-L170 PolarHBondContact O-N 2.9Å
167K73.7Confident85.8Confident128 Ų12899.8 Ų99.856%0.55750%0.504SS*.Hα-helixtrans-60-49176-173179.7176.5-1760111.1I163 Q164 K165 T169 L170 E171I163-K167 WeakPolarHBondContact O-CB 3.25Å; I163-K167 PolarHBondContact O-N 3.06Å; Q164-K167 WeakPolarHBondContact O-CB 3.19Å; Q164-K167 PolarHBondContact O-N 2.96Å; K165-K167 VanDerWaalsContact C-N 3.31Å; K165-K167 PolarHBondContact O-N 3Å; K167-T169 VanDerWaalsContact C-N 3.32Å; K167-T169 PolarHBondContact O-N 3.31Å; K167-L170 PolarHBondContact O-N 3.39Å; K167-E171 WeakPolarHBondContact CE-OE1 3.47Å; K167-E171 WeakPolarHBondContact O-CG 3.41Å; K167-E171 PolarHBondContact O-N 3.43Å
168T88.6Confident85.6Confident70 Ų7098.8 Ų98.843%0.42950%0.5SS..Hα-helixtrans-61.9-37.8177.760.50000112.6Q164 K165 E171 N172Q164-T168 WeakPolarHBondContact O-CG2 3.25Å; Q164-T168 PolarHBondContact O-N 2.95Å; K165-T168 PolarHBondContact O-N 3.39Å; K165-T168 PolarHBondContact O-OG1 2.78Å; T168-E171 PolarHBondContact O-N 2.85Å; T168-N172 VanDerWaalsContact O-CG 3.29Å; T168-N172 PolarHBondContact O-N 2.99Å; T168-N172 PolarHBondContact O-ND2 2.94Å
169T92.9Very high85.3Confident74 Ų7499 Ų9945%0.45450%0.498SS..Hα-helixtrans-65.8-40175.452.50000112.4K165 K166 K167 N172 I173K165-T169 PolarHBondContact O-N 3.46Å; K165-T169 PolarHBondContact O-OG1 2.98Å; K166-T169 WeakPolarHBondContact CA-OG1 3.05Å; K166-T169 PolarHBondContact O-N 2.81Å; K166-T169 PolarHBondContact O-OG1 2.84Å; K167-T169 VanDerWaalsContact C-N 3.32Å; K167-T169 PolarHBondContact O-N 3.31Å; T169-N172 PolarHBondContact O-N 2.92Å; T169-I173 VanDerWaalsContact O-CG1 3.31Å; T169-I173 WeakPolarHBondContact O-CG1 3.34Å; T169-I173 PolarHBondContact O-N 2.85Å
170L82.4Confident85.3Confident114 Ų114101.6 Ų101.660%0.59750%0.502SS*.Hα-helixtrans-67.3-38.9176.5-76.1171.6000112K166 K167 N172 I173 S174K166-L170 WeakPolarHBondContact O-CG 3.38Å; K166-L170 PolarHBondContact O-N 2.9Å; K167-L170 PolarHBondContact O-N 3.39Å; L170-N172 VanDerWaalsContact C-N 3.34Å; L170-I173 PolarHBondContact O-N 2.89Å; L170-S174 WeakPolarHBondContact O-CB 3.38Å; L170-S174 PolarHBondContact O-N 3.35Å
171E79.4Confident85.2Confident103 Ų103103.9 Ų103.948%0.48151%0.507SS..Hα-helixtrans-61.3-43.2174.4-74169.8175.300111.3K167 T168 S174 K175K167-E171 WeakPolarHBondContact CE-OE1 3.47Å; K167-E171 WeakPolarHBondContact O-CG 3.41Å; K167-E171 PolarHBondContact O-N 3.43Å; T168-E171 PolarHBondContact O-N 2.85Å; E171-S174 PolarHBondContact O-N 2.81Å; E171-K175 WeakPolarHBondContact O-CB 3.34Å; E171-K175 PolarHBondContact O-N 2.98Å
172N90.5Very high85.1Confident108 Ų108111 Ų11158%0.57853%0.526SS*.Hα-helixtrans-64.3-43.7176.1-71.9-21.7000112.5T168 T169 L170 K175 S176T168-N172 VanDerWaalsContact O-CG 3.29Å; T168-N172 PolarHBondContact O-N 2.99Å; T168-N172 PolarHBondContact O-ND2 2.94Å; T169-N172 PolarHBondContact O-N 2.92Å; L170-N172 VanDerWaalsContact C-N 3.34Å; N172-K175 PolarHBondContact O-N 2.79Å; N172-S176 PolarHBondContact O-N 3.44Å
173I91.6Very high85Confident96 Ų96108.7 Ų108.749%0.49252%0.519SS..Hα-helixtrans-62.6-45175.8-68.5165.7000110.4T169 L170 K175 S176 L177T169-I173 VanDerWaalsContact O-CG1 3.31Å; T169-I173 WeakPolarHBondContact O-CG1 3.34Å; T169-I173 PolarHBondContact O-N 2.85Å; L170-I173 PolarHBondContact O-N 2.89Å; I173-K175 VanDerWaalsContact C-N 3.31Å; I173-K175 PolarHBondContact O-N 3.33Å; I173-S176 PolarHBondContact O-N 3.41Å; I173-L177 HydrophobicContact CG2-CD1 3.95Å; I173-L177 HydrophobicContact CG2-CG 4.42Å; I173-L177 WeakPolarHBondContact O-CG 3.47Å; I173-L177 PolarHBondContact O-N 3.04Å
174S79.5Confident85.3Confident46 Ų46108 Ų10832%0.32252%0.52SS..Hα-helixtrans-59.1-43.6177-170.10000111.4L170 E171 L177 R178L170-S174 WeakPolarHBondContact O-CB 3.38Å; L170-S174 PolarHBondContact O-N 3.35Å; E171-S174 PolarHBondContact O-N 2.81Å; S174-L177 PolarHBondContact O-N 2.95Å; S174-R178 VanDerWaalsContact O-CG 3.28Å; S174-R178 WeakPolarHBondContact O-CG 3.43Å; S174-R178 PolarHBondContact O-N 3.02Å
175K82.6Confident85.4Confident135 Ų135109 Ų10959%0.58753%0.525SS*.Hα-helixtrans-63-44.2176.8-170.5177.5-179.9-179.30112.1E171 N172 I173 R178 Q179E171-K175 WeakPolarHBondContact O-CB 3.34Å; E171-K175 PolarHBondContact O-N 2.98Å; N172-K175 PolarHBondContact O-N 2.79Å; I173-K175 VanDerWaalsContact C-N 3.31Å; I173-K175 PolarHBondContact O-N 3.33Å; K175-R178 PolarHBondContact O-N 3.07Å; K175-Q179 PolarHBondContact O-N 3.35Å; K175-Q179 VanDerWaalsContact O-N 3.12Å
176S89.8Confident85.1Confident55 Ų55108.8 Ų108.839%0.38553%0.526SS..Hα-helixtrans-62.9-44.1176.8-177.70000112N172 I173 R178 Q179 K180N172-S176 PolarHBondContact O-N 3.44Å; I173-S176 PolarHBondContact O-N 3.41Å; S176-R178 PolarHBondContact O-N 2.88Å; S176-Q179 PolarHBondContact O-N 2.97Å; S176-K180 PolarHBondContact O-N 3.12Å
177L82.4Confident85.2Confident78 Ų78107.9 Ų107.941%0.40852%0.524SS..Hα-helixtrans-62.6-43.6176.5-76.8171.3000111.8I173 S174 Q179 K180 Y181I173-L177 HydrophobicContact CG2-CD1 3.95Å; I173-L177 HydrophobicContact CG2-CG 4.42Å; I173-L177 WeakPolarHBondContact O-CG 3.47Å; I173-L177 PolarHBondContact O-N 3.04Å; S174-L177 PolarHBondContact O-N 2.95Å; L177-Q179 VanDerWaalsContact C-N 3.28Å; L177-Q179 PolarHBondContact O-N 2.88Å; L177-K180 PolarHBondContact O-N 3.34Å; L177-K180 VanDerWaalsContact O-N 3.14Å; L177-Y181 HydrophobicContact CB-CD2 4.41Å; L177-Y181 HydrophobicContact CB-CE2 4.13Å; L177-Y181 WeakPolarHBondContact O-CD2 3.33Å; L177-Y181 PolarHBondContact O-N 2.76Å
178R81.7Confident85.8Confident149 Ų149109.6 Ų109.656%0.56253%0.528SS*.Hα-helixtrans-58.3-39.8175.7-73.2175.5-164.9-161.91.8112.2S174 K175 S176 R182S174-R178 VanDerWaalsContact O-CG 3.28Å; S174-R178 WeakPolarHBondContact O-CG 3.43Å; S174-R178 PolarHBondContact O-N 3.02Å; K175-R178 PolarHBondContact O-N 3.07Å; S176-R178 PolarHBondContact O-N 2.88Å; R178-R182 WeakPolarHBondContact O-CG 3.36Å; R178-R182 PolarHBondContact O-N 2.8Å; R178-R182 VanDerWaalsContact O-N 3.11Å
179Q85.9Confident85.5Confident117 Ų117108.7 Ų108.755%0.54752%0.524SS..Hα-helixtrans-65.4-43.4175.6-74.5176.1-24.300111.7K175 S176 L177 R182 A183K175-Q179 PolarHBondContact O-N 3.35Å; K175-Q179 VanDerWaalsContact O-N 3.12Å; S176-Q179 PolarHBondContact O-N 2.97Å; L177-Q179 VanDerWaalsContact C-N 3.28Å; L177-Q179 PolarHBondContact O-N 2.88Å; Q179-R182 PolarHBondContact O-N 2.87Å; Q179-A183 PolarHBondContact O-N 2.74Å
180K89.9Confident85.3Confident134 Ų134109.1 Ų109.158%0.58353%0.527SS*.Hα-helixtrans-62.3-43.9176.1-70.2-176.1179.5-174.10112.4S176 L177 R182 A183 V184S176-K180 PolarHBondContact O-N 3.12Å; L177-K180 PolarHBondContact O-N 3.34Å; L177-K180 VanDerWaalsContact O-N 3.14Å; K180-R182 VanDerWaalsContact C-N 3.32Å; K180-R182 PolarHBondContact O-N 2.91Å; K180-A183 PolarHBondContact O-N 3Å; K180-V184 WeakPolarHBondContact O-CG2 3.42Å; K180-V184 PolarHBondContact O-N 2.85Å
181Y76.3Confident85.4Confident148 Ų148106.2 Ų106.258%0.5852%0.519SS*.Hα-helixtrans-59.8-42.4176-74-60.3000112.1L177 V184 Q185L177-Y181 HydrophobicContact CB-CD2 4.41Å; L177-Y181 HydrophobicContact CB-CE2 4.13Å; L177-Y181 WeakPolarHBondContact O-CD2 3.33Å; L177-Y181 PolarHBondContact O-N 2.76Å; Y181-V184 PolarHBondContact O-N 2.79Å; Y181-Q185 WeakPolarHBondContact O-CB 3.11Å; Y181-Q185 PolarHBondContact O-N 2.9Å
182R83.4Confident85.6Confident175 Ų175105.6 Ų105.666%0.6652%0.516SS*.Hα-helixtrans-64.1-41.6176.2-73.6178.3-175.4175.2-0.5112.5R178 Q179 K180 Q185 Q186R178-R182 WeakPolarHBondContact O-CG 3.36Å; R178-R182 PolarHBondContact O-N 2.8Å; R178-R182 VanDerWaalsContact O-N 3.11Å; Q179-R182 PolarHBondContact O-N 2.87Å; K180-R182 VanDerWaalsContact C-N 3.32Å; K180-R182 PolarHBondContact O-N 2.91Å; R182-Q185 PolarHBondContact O-N 2.72Å; R182-Q186 WeakPolarHBondContact O-CB 3.4Å; R182-Q186 PolarHBondContact O-N 2.88Å
183A88.6Confident85.2Confident42 Ų42105.2 Ų105.235%0.34751%0.514SS..Hα-helixtrans-60.7-49177.600000111.3Q179 K180 Q185 Q186 E187Q179-A183 PolarHBondContact O-N 2.74Å; K180-A183 PolarHBondContact O-N 3Å; A183-Q185 VanDerWaalsContact C-N 3.34Å; A183-Q185 PolarHBondContact O-N 2.81Å; A183-Q186 PolarHBondContact O-N 3.35Å; A183-E187 WeakPolarHBondContact O-CG 3.48Å; A183-E187 PolarHBondContact O-N 2.83Å
184V89.4Confident84.9Confident91 Ų91105.9 Ų105.955%0.55252%0.515SS*.Hα-helixtrans-62.3-40.7177.9174.60000111.7K180 Y181 Q186 E187 Y188K180-V184 WeakPolarHBondContact O-CG2 3.42Å; K180-V184 PolarHBondContact O-N 2.85Å; Y181-V184 PolarHBondContact O-N 2.79Å; V184-Q186 VanDerWaalsContact C-N 3.32Å; V184-Q186 PolarHBondContact O-N 2.6Å; V184-E187 PolarHBondContact O-N 2.98Å; V184-Y188 WeakPolarHBondContact O-CB 3.46Å; V184-Y188 PolarHBondContact O-N 3.31Å
185Q83.1Confident84.9Confident135 Ų135107.9 Ų107.963%0.63152%0.522SS*.Hα-helixtrans-64.6-38177.2-172.2175.9700112Y181 R182 A183 S189Y181-Q185 WeakPolarHBondContact O-CB 3.11Å; Y181-Q185 PolarHBondContact O-N 2.9Å; R182-Q185 PolarHBondContact O-N 2.72Å; A183-Q185 VanDerWaalsContact C-N 3.34Å; A183-Q185 PolarHBondContact O-N 2.81Å; Q185-S189 WeakPolarHBondContact O-CB 3.18Å; Q185-S189 PolarHBondContact O-N 2.88Å; Q185-S189 PolarHBondContact O-OG 3.16Å
186Q87.7Confident84.8Confident139 Ų139106.5 Ų106.565%0.6552%0.517SS*.Hα-helixtrans-68.1-44.3176.2-172173.90.600111.3R182 A183 V184 Y188 S189 T190R182-Q186 WeakPolarHBondContact O-CB 3.4Å; R182-Q186 PolarHBondContact O-N 2.88Å; A183-Q186 PolarHBondContact O-N 3.35Å; V184-Q186 VanDerWaalsContact C-N 3.32Å; V184-Q186 PolarHBondContact O-N 2.6Å; Q186-Y188 VanDerWaalsContact C-N 3.33Å; Q186-Y188 PolarHBondContact O-N 2.76Å; Q186-S189 PolarHBondContact O-N 3.33Å; Q186-T190 PolarHBondContact O-N 2.79Å; Q186-T190 PolarHBondContact O-OG1 2.84Å
187E90.4Very high84.5Confident128 Ų128109 Ų10960%0.59852%0.523SS*.Hα-helixtrans-57.4-45.2174.9-75.1172-165.300111.6A183 V184 T190 A191A183-E187 WeakPolarHBondContact O-CG 3.48Å; A183-E187 PolarHBondContact O-N 2.83Å; V184-E187 PolarHBondContact O-N 2.98Å; E187-T190 VanDerWaalsContact CA-OG1 3.31Å; E187-T190 WeakPolarHBondContact CA-OG1 3.09Å; E187-T190 PolarHBondContact O-N 2.83Å; E187-T190 PolarHBondContact O-OG1 3.1Å; E187-A191 PolarHBondContact O-N 2.82Å
188Y86.7Confident84.5Confident165 Ų165108.5 Ų108.565%0.64752%0.518SS*.Hα-helixtrans-60.8-47.3175.4-174.3-90.6000111.9V184 Q186 T190 A191 E192V184-Y188 WeakPolarHBondContact O-CB 3.46Å; V184-Y188 PolarHBondContact O-N 3.31Å; Q186-Y188 VanDerWaalsContact C-N 3.33Å; Q186-Y188 PolarHBondContact O-N 2.76Å; Y188-T190 VanDerWaalsContact C-N 3.3Å; Y188-T190 PolarHBondContact O-N 2.77Å; Y188-A191 PolarHBondContact O-N 3.24Å; Y188-A191 VanDerWaalsContact O-N 3.17Å; Y188-E192 PolarHBondContact O-N 3.25Å
189S82.3Confident84.4Confident50 Ų50105.2 Ų105.235%0.3551%0.512SS..Hα-helixtrans-62.2-38.2179.8-53.50000111.9Q185 Q186 L193Q185-S189 WeakPolarHBondContact O-CB 3.18Å; Q185-S189 PolarHBondContact O-N 2.88Å; Q185-S189 PolarHBondContact O-OG 3.16Å; Q186-S189 PolarHBondContact O-N 3.33Å; S189-L193 WeakPolarHBondContact O-CG 3.4Å; S189-L193 PolarHBondContact O-N 2.91Å
190T88.1Confident84.1Confident83 Ų83101 Ų10151%0.50950%0.495SS..Hα-helixtrans-68.3-38.8175.142.80000112.7Q186 E187 Y188 H194Q186-T190 PolarHBondContact O-N 2.79Å; Q186-T190 PolarHBondContact O-OG1 2.84Å; E187-T190 VanDerWaalsContact CA-OG1 3.31Å; E187-T190 WeakPolarHBondContact CA-OG1 3.09Å; E187-T190 PolarHBondContact O-N 2.83Å; E187-T190 PolarHBondContact O-OG1 3.1Å; Y188-T190 VanDerWaalsContact C-N 3.3Å; Y188-T190 PolarHBondContact O-N 2.77Å; T190-H194 PolarHBondContact O-N 2.89Å; T190-H194 VanDerWaalsContact O-N 3.1Å
191A84.5Confident83.8Confident53 Ų5399.4 Ų99.444%0.43849%0.488SS..Hα-helixtrans-65.9-40.9175.800000111.3E187 Y188 H194 L195E187-A191 PolarHBondContact O-N 2.82Å; Y188-A191 PolarHBondContact O-N 3.24Å; Y188-A191 VanDerWaalsContact O-N 3.17Å; A191-H194 PolarHBondContact O-N 3.35Å; A191-L195 WeakPolarHBondContact O-CG 3.38Å; A191-L195 PolarHBondContact O-N 3.48Å
192E82.4Confident84Confident90 Ų9093.6 Ų93.642%0.42147%0.469SS..Hα-helixtrans-61.1-47.4175.6-173.6-178-175.800112Y188 H194 L195 Q196Y188-E192 PolarHBondContact O-N 3.25Å; E192-H194 VanDerWaalsContact C-N 3.32Å; E192-H194 PolarHBondContact O-N 2.96Å; E192-L195 PolarHBondContact O-N 2.93Å; E192-Q196 WeakPolarHBondContact O-CG 3.43Å; E192-Q196 PolarHBondContact O-N 3.22Å
193L83.2Confident83.9Confident100 Ų10093.7 Ų93.752%0.52447%0.469SS..Hα-helixtrans-59.6-42.4176.8-79.8168.3000112S189 L195 Q196 E197S189-L193 WeakPolarHBondContact O-CG 3.4Å; S189-L193 PolarHBondContact O-N 2.91Å; L193-L195 VanDerWaalsContact C-N 3.33Å; L193-L195 PolarHBondContact O-N 2.96Å; L193-Q196 PolarHBondContact O-N 2.91Å; L193-E197 WeakPolarHBondContact O-CG 3.41Å; L193-E197 PolarHBondContact O-N 3.21Å
194H85.2Confident83.5Confident110 Ų110100 Ų10051%0.50948%0.484SS..Hα-helixtrans-61.8-41.8176.9-171.7-86.1000111.8T190 A191 E192 E197 E198T190-H194 PolarHBondContact O-N 2.89Å; T190-H194 VanDerWaalsContact O-N 3.1Å; A191-H194 PolarHBondContact O-N 3.35Å; E192-H194 VanDerWaalsContact C-N 3.32Å; E192-H194 PolarHBondContact O-N 2.96Å; H194-E197 PolarHBondContact O-N 3.29Å; H194-E198 WeakPolarHBondContact O-CG 3.39Å; H194-E198 PolarHBondContact O-N 2.92Å
195L79.8Confident83.2Confident89 Ų8999.9 Ų99.947%0.46648%0.484SS..Hα-helixtrans-64-41.5174.9-69.2173.8000112.1A191 E192 L193 L199 I292A191-L195 WeakPolarHBondContact O-CG 3.38Å; A191-L195 PolarHBondContact O-N 3.48Å; E192-L195 PolarHBondContact O-N 2.93Å; L193-L195 VanDerWaalsContact C-N 3.33Å; L193-L195 PolarHBondContact O-N 2.96Å; L195-L199 WeakPolarHBondContact O-CB 3.39Å; L195-L199 PolarHBondContact O-N 2.94Å; L195-I292 HydrophobicContact CD2-CD1 3.32Å; L195-I292 HydrophobicContact CD2-CG1 3.91Å
196Q79.9Confident83.1Confident105 Ų10596.4 Ų96.449%0.49147%0.467SS..Hα-helixtrans-64.1-39.9176.2-72.1179.7-0.800111.9E192 L193 S200E192-Q196 WeakPolarHBondContact O-CG 3.43Å; E192-Q196 PolarHBondContact O-N 3.22Å; L193-Q196 PolarHBondContact O-N 2.91Å; Q196-S200 VanDerWaalsContact O-CB 3.26Å; Q196-S200 WeakPolarHBondContact O-CB 3.41Å; Q196-S200 PolarHBondContact O-N 2.97Å
197E83.8Confident82.8Confident108 Ų10893.7 Ų93.751%0.50546%0.459SS..Hα-helixtrans-63.4-48.5176.6-78-177.1-177.300111.8L193 H194 S200 K201L193-E197 WeakPolarHBondContact O-CG 3.41Å; L193-E197 PolarHBondContact O-N 3.21Å; H194-E197 PolarHBondContact O-N 3.29Å; E197-S200 PolarHBondContact O-N 2.85Å; E197-S200 PolarHBondContact O-OG 2.87Å; E197-K201 WeakPolarHBondContact O-CG 3.34Å; E197-K201 PolarHBondContact O-N 3.02Å
198E82.5Confident82.6Confident67 Ų6790.4 Ų90.431%0.31345%0.454SS..Hα-helixtrans-62.7-43.6177.7-69.3-53.7123.500111.9H194 S200 K201 S202 I292H194-E198 WeakPolarHBondContact O-CG 3.39Å; H194-E198 PolarHBondContact O-N 2.92Å; E198-S200 VanDerWaalsContact C-N 3.29Å; E198-S200 PolarHBondContact O-N 2.72Å; E198-K201 PolarHBondContact O-N 3.49Å; E198-K201 IonicContact OE1-NZ 2.88Å; E198-K201 PolarHBondContact OE1-NZ 3.47Å; E198-S202 PolarHBondContact O-N 2.98Å; E198-I292 HydrophobicContact CB-CG2 4.12Å
199L80.2Confident82.5Confident81 Ų8185.5 Ų85.542%0.42444%0.444SS..Hα-helixtrans-62-38.7174.5-170.470.7000111.6L195 S202 R203 I292 V294L195-L199 WeakPolarHBondContact O-CB 3.39Å; L195-L199 PolarHBondContact O-N 2.94Å; L199-S202 PolarHBondContact O-N 2.82Å; L199-R203 WeakPolarHBondContact O-CB 3.41Å; L199-R203 PolarHBondContact O-N 3.29Å; L199-I292 HydrophobicContact CB-CG2 4.08Å; L199-I292 HydrophobicContact CD1-CG2 4.11Å; L199-V294 HydrophobicContact CD1-CG2 3.79Å
200S78.8Confident82.7Confident27 Ų2786 Ų8619%0.18944%0.443CS..Hα-helixtrans-66.4-36.3177.582.10000112.5Q196 E197 E198 R204Q196-S200 VanDerWaalsContact O-CB 3.26Å; Q196-S200 WeakPolarHBondContact O-CB 3.41Å; Q196-S200 PolarHBondContact O-N 2.97Å; E197-S200 PolarHBondContact O-N 2.85Å; E197-S200 PolarHBondContact O-OG 2.87Å; E198-S200 VanDerWaalsContact C-N 3.29Å; E198-S200 PolarHBondContact O-N 2.72Å; S200-R204 VanDerWaalsContact O-CG 3.3Å; S200-R204 WeakPolarHBondContact O-CG 2.93Å; S200-R204 PolarHBondContact O-N 3.2Å; S200-R204 VanDerWaalsContact O-N 3.08Å
201K82.8Confident82.4Confident101 Ų10183.5 Ų83.544%0.43943%0.433SS..Hα-helixtrans-66.1-49.2174.6-70.6172.2-169.6165.20110.5E197 E198 R203 R204 T205E197-K201 WeakPolarHBondContact O-CG 3.34Å; E197-K201 PolarHBondContact O-N 3.02Å; E198-K201 PolarHBondContact O-N 3.49Å; E198-K201 IonicContact OE1-NZ 2.88Å; E198-K201 PolarHBondContact OE1-NZ 3.47Å; K201-R203 VanDerWaalsContact C-N 3.31Å; K201-R203 PolarHBondContact O-N 3.49Å; K201-R204 WeakPolarHBondContact O-CB 3.29Å; K201-R204 PolarHBondContact O-N 3.21Å; K201-R204 VanDerWaalsContact O-N 3.11Å; K201-T205 PolarHBondContact O-N 3.38Å; K201-T205 PolarHBondContact O-OG1 3.43Å
202S81.3Confident82.6Confident27 Ų2786.4 Ų86.419%0.18944%0.438CS..Hα-helixtrans-58.3-41.1176.5-177.80000112E198 L199 R204 T205 F206E198-S202 PolarHBondContact O-N 2.98Å; L199-S202 PolarHBondContact O-N 2.82Å; S202-R204 PolarHBondContact O-N 3.44Å; S202-T205 PolarHBondContact O-N 3.36Å; S202-T205 PolarHBondContact O-OG1 2.84Å; S202-F206 WeakPolarHBondContact O-CB 3.43Å; S202-F206 PolarHBondContact O-N 2.93Å
203R80.6Confident82.8Confident176 Ų17682.8 Ų82.866%0.66442%0.422SS*.Hα-helixtrans-63.7-40.9174.7-172.8175.766.4-170.90.2112.6L199 K201 T207L199-R203 WeakPolarHBondContact O-CB 3.41Å; L199-R203 PolarHBondContact O-N 3.29Å; K201-R203 VanDerWaalsContact C-N 3.31Å; K201-R203 PolarHBondContact O-N 3.49Å; R203-T207 WeakPolarHBondContact O-CB 3.49Å; R203-T207 PolarHBondContact O-N 2.86Å; R203-T207 PolarHBondContact O-OG1 3.27Å
204R80.9Confident82.7Confident175 Ų17584.6 Ų84.666%0.6643%0.428SS*.Hα-helixtrans-64.6-44178.7-74.2172.9-164.2166.77.7111.5S200 K201 S202 T207 A208S200-R204 VanDerWaalsContact O-CG 3.3Å; S200-R204 WeakPolarHBondContact O-CG 2.93Å; S200-R204 PolarHBondContact O-N 3.2Å; S200-R204 VanDerWaalsContact O-N 3.08Å; K201-R204 WeakPolarHBondContact O-CB 3.29Å; K201-R204 PolarHBondContact O-N 3.21Å; K201-R204 VanDerWaalsContact O-N 3.11Å; S202-R204 PolarHBondContact O-N 3.44Å; R204-T207 PolarHBondContact O-N 3.06Å; R204-A208 WeakPolarHBondContact O-CB 3.3Å; R204-A208 PolarHBondContact O-N 3.46Å
205T82.3Confident82.8Confident88 Ų8884.9 Ų84.954%0.5443%0.427SS..Hα-helixtrans-64.5-44.3177.8530000111K201 S202 T207 A208 S209K201-T205 PolarHBondContact O-N 3.38Å; K201-T205 PolarHBondContact O-OG1 3.43Å; S202-T205 PolarHBondContact O-N 3.36Å; S202-T205 PolarHBondContact O-OG1 2.84Å; T205-T207 PolarHBondContact O-N 3.29Å; T205-A208 PolarHBondContact O-N 2.97Å; T205-S209 PolarHBondContact O-N 3.3Å; T205-S209 PolarHBondContact O-OG 3.04Å
206F82.8Confident83.1Confident63 Ų6384.5 Ų84.528%0.27643%0.425SS..Hα-helixtrans-59.4-46.6175.5-178.6-93.3000112.5S202 A208 S209 L210 L283 L297S202-F206 WeakPolarHBondContact O-CB 3.43Å; S202-F206 PolarHBondContact O-N 2.93Å; F206-A208 VanDerWaalsContact C-N 3.33Å; F206-A208 PolarHBondContact O-N 3.27Å; F206-S209 PolarHBondContact O-N 2.86Å; F206-L210 HydrophobicContact CE1-CD2 4.45Å; F206-L210 PolarHBondContact O-N 3.22Å; F206-L283 HydrophobicContact CE2-CD1 3.66Å; F206-L283 HydrophobicContact CZ-CD1 3.85Å; F206-L297 HydrophobicContact CD2-CB 4.18Å; F206-L297 HydrophobicContact CE2-CB 3.75Å; F206-L297 HydrophobicContact CE2-CD1 4.34Å; F206-L297 HydrophobicContact CZ-CD1 4.34Å
207T81.4Confident83.4Confident81 Ų8180.8 Ų80.850%0.49741%0.409SS..Hα-helixtrans-64.5-38.3180-49.70000111.5R203 R204 T205 L210 G211R203-T207 WeakPolarHBondContact O-CB 3.49Å; R203-T207 PolarHBondContact O-N 2.86Å; R203-T207 PolarHBondContact O-OG1 3.27Å; R204-T207 PolarHBondContact O-N 3.06Å; T205-T207 PolarHBondContact O-N 3.29Å; T207-L210 PolarHBondContact O-N 3.35Å; T207-G211 PolarHBondContact O-N 3.42Å
208A85.3Confident83.3Confident59 Ų5978 Ų7849%0.48841%0.405SS..Hα-helixtrans-63.7-47.6175.800000111.5R204 T205 F206 L210 G211 E212R204-A208 WeakPolarHBondContact O-CB 3.3Å; R204-A208 PolarHBondContact O-N 3.46Å; T205-A208 PolarHBondContact O-N 2.97Å; F206-A208 VanDerWaalsContact C-N 3.33Å; F206-A208 PolarHBondContact O-N 3.27Å; A208-L210 VanDerWaalsContact C-N 3.31Å; A208-L210 PolarHBondContact O-N 3.4Å; A208-G211 PolarHBondContact O-N 2.92Å; A208-E212 PolarHBondContact O-N 2.79Å
209S84.6Confident83.4Confident62 Ų6279 Ų7943%0.43441%0.409SS..Hα-helixtrans-61.1-39.5176.6-60.60000112.4T205 F206 E212 V213T205-S209 PolarHBondContact O-N 3.3Å; T205-S209 PolarHBondContact O-OG 3.04Å; F206-S209 PolarHBondContact O-N 2.86Å; S209-E212 PolarHBondContact O-N 3.15Å; S209-V213 WeakPolarHBondContact O-CG2 3.42Å; S209-V213 PolarHBondContact O-N 2.9Å
210L85.4Confident83.6Confident61 Ų6177.1 Ų77.132%0.31940%0.401SS..Hα-helixtrans-64.3-41.6176-172.666.5000111.8F206 T207 A208 E212 V213 E214 P281 L297F206-L210 HydrophobicContact CE1-CD2 4.45Å; F206-L210 PolarHBondContact O-N 3.22Å; T207-L210 PolarHBondContact O-N 3.35Å; A208-L210 VanDerWaalsContact C-N 3.31Å; A208-L210 PolarHBondContact O-N 3.4Å; L210-E212 VanDerWaalsContact C-N 3.34Å; L210-E212 PolarHBondContact O-N 2.86Å; L210-V213 PolarHBondContact O-N 3.41Å; L210-E214 PolarHBondContact O-N 2.78Å; L210-P281 HydrophobicContact CD1-CB 3.75Å; L210-P281 HydrophobicContact CD1-CG 4.22Å; L210-L297 HydrophobicContact CB-CD2 4.17Å; L210-L297 HydrophobicContact CD1-CD1 3.88Å; L210-L297 HydrophobicContact CD1-CD2 4.08Å
211G83.8Confident83.7Confident30 Ų3079.4 Ų79.431%0.30941%0.411SS..Hα-helixtrans-63.8-35176.400000113.5T207 A208 E214 K215T207-G211 PolarHBondContact O-N 3.42Å; A208-G211 PolarHBondContact O-N 2.92Å; G211-E214 PolarHBondContact O-N 3.25Å; G211-K215 WeakPolarHBondContact O-CB 3.41Å; G211-K215 PolarHBondContact O-N 2.86Å
212E87.9Confident83.6Confident114 Ų11481.4 Ų81.453%0.53342%0.422SS..Hα-helixtrans-65.9-40.4174.4-69.2-60.8137.500111.9A208 S209 L210 K215 L216A208-E212 PolarHBondContact O-N 2.79Å; S209-E212 PolarHBondContact O-N 3.15Å; L210-E212 VanDerWaalsContact C-N 3.34Å; L210-E212 PolarHBondContact O-N 2.86Å; E212-K215 PolarHBondContact O-N 3.37Å; E212-L216 WeakPolarHBondContact O-CG 3.38Å; E212-L216 PolarHBondContact O-N 3.24Å
213V85.4Confident83.5Confident14 Ų1486.1 Ų86.19%0.08544%0.441CS..Hα-helixtrans-64.8-44.5175.4175.40000111S209 L210 K215 L216 N217 Q279 L297 T299S209-V213 WeakPolarHBondContact O-CG2 3.42Å; S209-V213 PolarHBondContact O-N 2.9Å; L210-V213 PolarHBondContact O-N 3.41Å; V213-K215 VanDerWaalsContact C-N 3.31Å; V213-K215 PolarHBondContact O-N 2.89Å; V213-L216 PolarHBondContact O-N 2.88Å; V213-N217 PolarHBondContact O-N 2.8Å; V213-Q279 HydrophobicContact CG1-CB 3.81Å; V213-L297 HydrophobicContact CG2-CD2 4Å; V213-T299 HydrophobicContact CB-CG2 4.5Å; V213-T299 HydrophobicContact CG1-CG2 4.03Å; V213-T299 HydrophobicContact CG2-CG2 3.62Å
214E82.4Confident83.4Confident139 Ų13979.2 Ų79.265%0.6542%0.416SS*.Hα-helixtrans-59.3-43.5176.3-173.5176.9-172.900111.4L210 G211 N217 A218L210-E214 PolarHBondContact O-N 2.78Å; G211-E214 PolarHBondContact O-N 3.25Å; E214-N217 PolarHBondContact O-N 3.1Å; E214-A218 WeakPolarHBondContact O-CB 3.41Å; E214-A218 PolarHBondContact O-N 3.14Å
215K86.6Confident83.2Confident115 Ų11574.4 Ų74.450%0.541%0.406SS..Hα-helixtrans-63.3-43.8177.4-174.8-177.9176.8-171.40112.4G211 E212 V213 A218 Q219G211-K215 WeakPolarHBondContact O-CB 3.41Å; G211-K215 PolarHBondContact O-N 2.86Å; E212-K215 PolarHBondContact O-N 3.37Å; V213-K215 VanDerWaalsContact C-N 3.31Å; V213-K215 PolarHBondContact O-N 2.89Å; K215-A218 PolarHBondContact O-N 3.23Å; K215-Q219 WeakPolarHBondContact O-CG 3.27Å; K215-Q219 PolarHBondContact O-N 3.1Å
216L87.1Confident83Confident82 Ų8277.7 Ų77.743%0.42941%0.41SS..Hα-helixtrans-62.7-45.5176.5-74.9169.9000111.3E212 V213 A218 Q219 V220E212-L216 WeakPolarHBondContact O-CG 3.38Å; E212-L216 PolarHBondContact O-N 3.24Å; V213-L216 PolarHBondContact O-N 2.88Å; L216-A218 VanDerWaalsContact C-N 3.34Å; L216-A218 PolarHBondContact O-N 3.27Å; L216-Q219 PolarHBondContact O-N 3.4Å; L216-V220 WeakPolarHBondContact O-CG2 3.45Å; L216-V220 PolarHBondContact O-N 3.07Å; L216-V220 VanDerWaalsContact O-N 3.09Å
217N86.8Confident82.7Confident26 Ų2678.5 Ų78.514%0.13942%0.417CS..Hα-helixtrans-62.1-41.7176.5-76.9-12.1000112V213 E214 Q219 V220 L221 L278 Q279V213-N217 PolarHBondContact O-N 2.8Å; E214-N217 PolarHBondContact O-N 3.1Å; N217-Q219 PolarHBondContact O-N 2.83Å; N217-V220 PolarHBondContact O-N 2.9Å; N217-L221 WeakPolarHBondContact O-CG 3.36Å; N217-L221 PolarHBondContact O-N 2.91Å; N217-L278 HydrophobicContact CB-CD2 3.94Å; N217-Q279 PolarHBondContact ND2-O 2.87Å; N217-Q279 PolarHBondContact OD1-N 3.42Å
218A80.3Confident82.3Confident51 Ų5178.6 Ų78.642%0.42141%0.413SS..Hα-helixtrans-62.4-41.2176.700000112.1E214 K215 L216 L221 E222E214-A218 WeakPolarHBondContact O-CB 3.41Å; E214-A218 PolarHBondContact O-N 3.14Å; K215-A218 PolarHBondContact O-N 3.23Å; L216-A218 VanDerWaalsContact C-N 3.34Å; L216-A218 PolarHBondContact O-N 3.27Å; A218-L221 PolarHBondContact O-N 2.89Å; A218-E222 WeakPolarHBondContact O-CB 3.36Å; A218-E222 PolarHBondContact O-N 2.81Å
219Q84.8Confident81.7Confident88 Ų8879.6 Ų79.641%0.41141%0.41SS..Hα-helixtrans-61-46.5175.4-75.4176-16.100111.9K215 L216 N217 L221 E222 E223K215-Q219 WeakPolarHBondContact O-CG 3.27Å; K215-Q219 PolarHBondContact O-N 3.1Å; L216-Q219 PolarHBondContact O-N 3.4Å; N217-Q219 PolarHBondContact O-N 2.83Å; Q219-L221 VanDerWaalsContact C-N 3.32Å; Q219-L221 PolarHBondContact O-N 3.37Å; Q219-E222 PolarHBondContact O-N 2.83Å; Q219-E223 WeakPolarHBondContact O-CG 3.32Å; Q219-E223 PolarHBondContact O-N 2.81Å
220V84.2Confident81.2Confident41 Ų4180.2 Ų80.225%0.24841%0.409CS..Hα-helixtrans-58.7-46.6176.7173.80000110.5L216 N217 E222 E223 Q224 F276 L278L216-V220 WeakPolarHBondContact O-CG2 3.45Å; L216-V220 PolarHBondContact O-N 3.07Å; L216-V220 VanDerWaalsContact O-N 3.09Å; N217-V220 PolarHBondContact O-N 2.9Å; V220-E222 PolarHBondContact O-N 3.32Å; V220-E223 PolarHBondContact O-N 3.09Å; V220-Q224 WeakPolarHBondContact O-CG 3.3Å; V220-Q224 PolarHBondContact O-N 2.82Å; V220-F276 HydrophobicContact CG1-CB 4.28Å; V220-F276 HydrophobicContact CG1-CD2 3.96Å; V220-F276 HydrophobicContact CG1-CG 4.48Å; V220-L278 HydrophobicContact CB-CD2 3.98Å; V220-L278 HydrophobicContact CG1-CD2 3.95Å
221L80.6Confident80.6Confident75 Ų7577.9 Ų77.939%0.39340%0.398SS..Hα-helixtrans-63.8-39.1178.7-71.6172.1000112.9N217 A218 Q219 Q224 T225 F276 L278N217-L221 WeakPolarHBondContact O-CG 3.36Å; N217-L221 PolarHBondContact O-N 2.91Å; A218-L221 PolarHBondContact O-N 2.89Å; Q219-L221 VanDerWaalsContact C-N 3.32Å; Q219-L221 PolarHBondContact O-N 3.37Å; L221-Q224 PolarHBondContact O-N 2.79Å; L221-T225 WeakPolarHBondContact O-CB 3.37Å; L221-T225 PolarHBondContact O-N 2.81Å; L221-T225 PolarHBondContact O-OG1 2.94Å; L221-F276 HydrophobicContact CD2-CE2 3.69Å; L221-F276 HydrophobicContact CD2-CZ 3.95Å; L221-L278 HydrophobicContact CD2-CD1 4.2Å; L221-L278 HydrophobicContact CG-CD1 4.44Å; L221-L278 HydrophobicContact CG-CD2 4.27Å
222E80.6Confident80Confident143 Ų14382.2 Ų82.267%0.66841%0.41SS*.Hα-helixtrans-65.6-43.3177.1-171.3174.2-167.800111.4A218 Q219 V220 T225 Y226A218-E222 WeakPolarHBondContact O-CB 3.36Å; A218-E222 PolarHBondContact O-N 2.81Å; Q219-E222 PolarHBondContact O-N 2.83Å; V220-E222 PolarHBondContact O-N 3.32Å; E222-T225 PolarHBondContact O-N 2.83Å; E222-Y226 WeakPolarHBondContact O-CB 3.3Å; E222-Y226 PolarHBondContact O-N 2.9Å
223E79.8Confident79.4Confident126 Ų12681.4 Ų81.459%0.58941%0.413SS*.Hα-helixtrans-60.7-45.3174.2-73.6-179.3176.700111.9Q219 V220 T225 Y226 L227Q219-E223 WeakPolarHBondContact O-CG 3.32Å; Q219-E223 PolarHBondContact O-N 2.81Å; V220-E223 PolarHBondContact O-N 3.09Å; E223-T225 PolarHBondContact O-N 3.3Å; E223-Y226 PolarHBondContact O-N 3.03Å; E223-L227 WeakPolarHBondContact O-CG 3.05Å; E223-L227 PolarHBondContact O-N 2.7Å
224Q79.6Confident78.7Confident31 Ų3186 Ų8615%0.14543%0.432CS..Hα-helixtrans-62.7-43.4176.5-64.5-43.2-4900111.7V220 L221 Y226 L227 L228 F276V220-Q224 WeakPolarHBondContact O-CG 3.3Å; V220-Q224 PolarHBondContact O-N 2.82Å; L221-Q224 PolarHBondContact O-N 2.79Å; Q224-Y226 VanDerWaalsContact C-N 3.31Å; Q224-Y226 PolarHBondContact O-N 2.83Å; Q224-L227 PolarHBondContact O-N 3.43Å; Q224-L228 WeakPolarHBondContact O-CG 3.39Å; Q224-L228 PolarHBondContact O-N 2.98Å; Q224-F276 HydrophobicContact CG-CB 4Å; Q224-F276 HydrophobicContact CG-CD1 3.87Å; Q224-F276 HydrophobicContact CG-CD2 4.37Å; Q224-F276 HydrophobicContact CG-CE1 4.43Å; Q224-F276 HydrophobicContact CG-CG 3.83Å
225T75.9Confident78.3Confident74 Ų7482.1 Ų82.145%0.45442%0.418SS..Hα-helixtrans-61.2-41.6177.1-57.40000111.2L221 E222 E223 L228 N229L221-T225 WeakPolarHBondContact O-CB 3.37Å; L221-T225 PolarHBondContact O-N 2.81Å; L221-T225 PolarHBondContact O-OG1 2.94Å; E222-T225 PolarHBondContact O-N 2.83Å; E223-T225 PolarHBondContact O-N 3.3Å; T225-L228 PolarHBondContact O-N 2.7Å; T225-N229 VanDerWaalsContact O-CG 3.23Å; T225-N229 PolarHBondContact O-N 3.4Å; T225-N229 PolarHBondContact O-ND2 3.33Å
226Y77.3Confident77.7Confident156 Ų15680 Ų8061%0.61241%0.414SS*.Hα-helixtrans-62.1-44.5176.4176.3-97.8000112.3E222 E223 Q224 L228 N229 L230E222-Y226 WeakPolarHBondContact O-CB 3.3Å; E222-Y226 PolarHBondContact O-N 2.9Å; E223-Y226 PolarHBondContact O-N 3.03Å; Q224-Y226 VanDerWaalsContact C-N 3.31Å; Q224-Y226 PolarHBondContact O-N 2.83Å; Y226-L228 VanDerWaalsContact C-N 3.35Å; Y226-L228 PolarHBondContact O-N 2.86Å; Y226-N229 PolarHBondContact O-N 3.44Å; Y226-L230 PolarHBondContact O-N 3.11Å
227L76.2Confident77Confident81 Ų8179.7 Ų79.742%0.42442%0.419SS..Hα-helixtrans-62.4-41.6177.1-69.7174.3000111.9E223 Q224 L230 A231 P273E223-L227 WeakPolarHBondContact O-CG 3.05Å; E223-L227 PolarHBondContact O-N 2.7Å; Q224-L227 PolarHBondContact O-N 3.43Å; L227-L230 PolarHBondContact O-N 3.44Å; L227-A231 PolarHBondContact O-N 3.43Å; L227-P273 HydrophobicContact CB-CG 4.04Å; L227-P273 HydrophobicContact CD1-CG 4.12Å
228L74.7Confident76.5Confident82 Ų8282.2 Ų82.243%0.42943%0.427SS..Hα-helixtrans-63.1-46.1175.6-70.7172.9000111.9Q224 T225 Y226 L230 A231 E232 L272Q224-L228 WeakPolarHBondContact O-CG 3.39Å; Q224-L228 PolarHBondContact O-N 2.98Å; T225-L228 PolarHBondContact O-N 2.7Å; Y226-L228 VanDerWaalsContact C-N 3.35Å; Y226-L228 PolarHBondContact O-N 2.86Å; L228-L230 VanDerWaalsContact C-N 3.31Å; L228-L230 PolarHBondContact O-N 3.14Å; L228-A231 WeakPolarHBondContact O-CB 3.42Å; L228-A231 PolarHBondContact O-N 2.87Å; L228-E232 PolarHBondContact O-N 2.83Å; L228-L272 HydrophobicContact CD2-CD2 3.71Å
229N71.9Confident76.2Confident80 Ų8082.9 Ų82.943%0.42843%0.427SS..Hα-helixtrans-61-39.8176.7-70.7-27000112T225 Y226 A231 E232 V233T225-N229 VanDerWaalsContact O-CG 3.23Å; T225-N229 PolarHBondContact O-N 3.4Å; T225-N229 PolarHBondContact O-ND2 3.33Å; Y226-N229 PolarHBondContact O-N 3.44Å; N229-A231 VanDerWaalsContact C-N 3.35Å; N229-E232 PolarHBondContact O-N 3.44Å; N229-V233 WeakPolarHBondContact O-CG2 2.9Å; N229-V233 PolarHBondContact O-N 2.91Å
230L74.3Confident75.7Confident75 Ų7583.3 Ų83.339%0.39343%0.432SS..Hα-helixtrans-64.4-40.9176.3-175.866.3000111.6Y226 L227 L228 K234Y226-L230 PolarHBondContact O-N 3.11Å; L227-L230 PolarHBondContact O-N 3.44Å; L228-L230 VanDerWaalsContact C-N 3.31Å; L228-L230 PolarHBondContact O-N 3.14Å; L230-K234 WeakPolarHBondContact O-CG 3.21Å; L230-K234 PolarHBondContact O-N 2.94Å
231A72.8Confident75.4Confident12 Ų1286.6 Ų86.610%0.09944%0.441CS..Hα-helixtrans-64.8-44.2175.300000111.3L227 L228 N229 V233 K234 V235 L272L227-A231 PolarHBondContact O-N 3.43Å; L228-A231 WeakPolarHBondContact O-CB 3.42Å; L228-A231 PolarHBondContact O-N 2.87Å; N229-A231 VanDerWaalsContact C-N 3.35Å; A231-V233 PolarHBondContact O-N 3.35Å; A231-K234 WeakPolarHBondContact O-CB 3.48Å; A231-K234 PolarHBondContact O-N 3.47Å; A231-K234 VanDerWaalsContact O-N 3.14Å; A231-V235 WeakPolarHBondContact O-CG2 3.5Å; A231-V235 PolarHBondContact O-N 3.02Å; A231-L272 HydrophobicContact CB-CD2 3.52Å; A231-L272 HydrophobicContact CB-CG 4.49Å
232E71.8Confident75.1Confident121 Ų12186.7 Ų86.757%0.56544%0.442SS*.Hα-helixtrans-55.2-48.9175.8-174.9-178.8-172.100111.5L228 N229 K234 V235 V236L228-E232 PolarHBondContact O-N 2.83Å; N229-E232 PolarHBondContact O-N 3.44Å; E232-K234 VanDerWaalsContact C-N 3.31Å; E232-K234 PolarHBondContact O-N 2.92Å; E232-V235 PolarHBondContact O-N 2.99Å; E232-V235 VanDerWaalsContact O-N 3.15Å; E232-V236 HydrophobicContact CG-CG2 4.35Å; E232-V236 WeakPolarHBondContact O-CG2 3.42Å; E232-V236 PolarHBondContact O-N 3.33Å
233V73.7Confident74.9Confident98 Ų9883 Ų8359%0.59443%0.429SS*.Hα-helixtrans-59.7-40.3178172.10000111.9N229 A231 S237N229-V233 WeakPolarHBondContact O-CG2 2.9Å; N229-V233 PolarHBondContact O-N 2.91Å; A231-V233 PolarHBondContact O-N 3.35Å; V233-S237 VanDerWaalsContact O-CB 3.31Å; V233-S237 WeakPolarHBondContact O-CB 3.43Å; V233-S237 PolarHBondContact O-N 3.03Å
234K70.8Confident74.8Confident109 Ų10981.3 Ų81.347%0.47443%0.427SS..Hα-helixtrans-64.6-42.8176.2-72176.5-178.3178.70111.8L230 A231 E232 R238 L268L230-K234 WeakPolarHBondContact O-CG 3.21Å; L230-K234 PolarHBondContact O-N 2.94Å; A231-K234 WeakPolarHBondContact O-CB 3.48Å; A231-K234 PolarHBondContact O-N 3.47Å; A231-K234 VanDerWaalsContact O-N 3.14Å; E232-K234 VanDerWaalsContact C-N 3.31Å; E232-K234 PolarHBondContact O-N 2.92Å; K234-R238 PolarHBondContact O-N 3.23Å; K234-R238 VanDerWaalsContact O-N 3.09Å; K234-L268 HydrophobicContact CB-CD2 4.42Å
235V74.4Confident74.7Confident58 Ų5882.6 Ų82.635%0.35243%0.43SS..Hα-helixtrans-61.9-51.3176.5175.70000110.2A231 E232 S237 R238 C239 L268A231-V235 WeakPolarHBondContact O-CG2 3.5Å; A231-V235 PolarHBondContact O-N 3.02Å; E232-V235 PolarHBondContact O-N 2.99Å; E232-V235 VanDerWaalsContact O-N 3.15Å; V235-S237 VanDerWaalsContact C-N 3.35Å; V235-S237 PolarHBondContact O-N 3.43Å; V235-R238 PolarHBondContact O-N 3.02Å; V235-R238 VanDerWaalsContact O-N 3.14Å; V235-C239 PolarHBondContact O-N 3.03Å; V235-C239 PolarHBondContact O-SG 3.24Å; V235-C239 VanDerWaalsContact O-SG 3.37Å; V235-L268 HydrophobicContact CG2-CD1 3.94Å; V235-L268 HydrophobicContact CG2-CD2 3.8Å; V235-L268 HydrophobicContact CG2-CG 4.32Å
236V74Confident74.7Confident72 Ų7284.3 Ų84.344%0.43644%0.441SS..Hα-helixtrans-57.9-47.1-179.7171.70000110.9E232 R238 C239 D240E232-V236 HydrophobicContact CG-CG2 4.35Å; E232-V236 WeakPolarHBondContact O-CG2 3.42Å; E232-V236 PolarHBondContact O-N 3.33Å; V236-R238 VanDerWaalsContact C-N 3.32Å; V236-R238 PolarHBondContact O-N 3.08Å; V236-C239 WeakPolarHBondContact O-CB 3.34Å; V236-C239 PolarHBondContact O-N 3.13Å; V236-D240 PolarHBondContact O-N 2.9Å
237S72.6Confident74.7Confident75 Ų7586.7 Ų86.752%0.52445%0.449SS..Hα-helixtrans-58.5-41.5176.8179.20000112.7V233 V235 D240 Y241V233-S237 VanDerWaalsContact O-CB 3.31Å; V233-S237 WeakPolarHBondContact O-CB 3.43Å; V233-S237 PolarHBondContact O-N 3.03Å; V235-S237 VanDerWaalsContact C-N 3.35Å; V235-S237 PolarHBondContact O-N 3.43Å; S237-D240 PolarHBondContact O-N 2.96Å; S237-Y241 PolarHBondContact O-N 3.24Å
238R76.4Confident74.7Confident79 Ų7987.1 Ų87.130%0.29845%0.448SS..Hα-helixtrans-69.9-39.2176.4-173.858.6173.2173.2-2.6111.9K234 V235 V236 D240 Y241 L242 D262K234-R238 PolarHBondContact O-N 3.23Å; K234-R238 VanDerWaalsContact O-N 3.09Å; V235-R238 PolarHBondContact O-N 3.02Å; V235-R238 VanDerWaalsContact O-N 3.14Å; V236-R238 VanDerWaalsContact C-N 3.32Å; V236-R238 PolarHBondContact O-N 3.08Å; R238-D240 VanDerWaalsContact C-N 3.32Å; R238-D240 PolarHBondContact O-N 2.87Å; R238-Y241 PolarHBondContact O-N 2.76Å; R238-L242 HydrophobicContact CG-CD1 4.15Å; R238-L242 HydrophobicContact CG-CG 4.45Å; R238-L242 WeakPolarHBondContact O-CB 3.38Å; R238-L242 WeakPolarHBondContact O-CG 3.41Å; R238-L242 PolarHBondContact O-N 3.27Å; R238-D262 IonicContact NH2-OD1 2.77Å
239C73.8Confident74.6Confident64 Ų6487 Ų8743%0.43246%0.455SS..Hα-helixtrans-59.3-43.2173.3-73.50000111.4V235 V236 L242 T243V235-C239 PolarHBondContact O-N 3.03Å; V235-C239 PolarHBondContact O-SG 3.24Å; V235-C239 VanDerWaalsContact O-SG 3.37Å; V236-C239 WeakPolarHBondContact O-CB 3.34Å; V236-C239 PolarHBondContact O-N 3.13Å; C239-L242 PolarHBondContact O-N 3.3Å; C239-T243 VanDerWaalsContact O-CB 3.26Å; C239-T243 WeakPolarHBondContact O-CB 3.25Å; C239-T243 PolarHBondContact O-N 3.4Å; C239-T243 PolarHBondContact O-OG1 2.76Å
240D75.5Confident74.8Confident97 Ų9789.6 Ų89.652%0.51947%0.468SS..Hα-helixtrans-63.6-46.5176.6-74.7-20.8000111.5V236 S237 R238 L242 T243 V244V236-D240 PolarHBondContact O-N 2.9Å; S237-D240 PolarHBondContact O-N 2.96Å; R238-D240 VanDerWaalsContact C-N 3.32Å; R238-D240 PolarHBondContact O-N 2.87Å; D240-L242 PolarHBondContact O-N 2.9Å; D240-T243 PolarHBondContact O-N 2.68Å; D240-V244 WeakPolarHBondContact O-CG2 3.09Å; D240-V244 PolarHBondContact O-N 2.98Å
241Y76.2Confident74.5Confident111 Ų11192.3 Ų92.344%0.43548%0.482SS..Hα-helixtrans-57.3-49.6175.4171.6-88.7000112S237 R238 T243 V244 R245S237-Y241 PolarHBondContact O-N 3.24Å; R238-Y241 PolarHBondContact O-N 2.76Å; Y241-T243 VanDerWaalsContact C-N 3.33Å; Y241-T243 PolarHBondContact O-N 2.79Å; Y241-V244 PolarHBondContact O-N 2.79Å; Y241-R245 PolarHBondContact O-N 2.81Å; Y241-R245 PolarHBondContact OH-NH1 3.29Å
242L74.6Confident74.3Confident77 Ų7793.7 Ų93.740%0.40349%0.493SS..Hα-helixtrans-65.3-38.2179.6-71.1174.5000111.4R238 C239 D240 V244 R245 V246R238-L242 HydrophobicContact CG-CD1 4.15Å; R238-L242 HydrophobicContact CG-CG 4.45Å; R238-L242 WeakPolarHBondContact O-CB 3.38Å; R238-L242 WeakPolarHBondContact O-CG 3.41Å; R238-L242 PolarHBondContact O-N 3.27Å; C239-L242 PolarHBondContact O-N 3.3Å; D240-L242 PolarHBondContact O-N 2.9Å; L242-V244 VanDerWaalsContact C-N 3.29Å; L242-V244 PolarHBondContact O-N 3.06Å; L242-R245 PolarHBondContact O-N 3.37Å; L242-V246 VanDerWaalsContact O-CG2 3.28Å; L242-V246 WeakPolarHBondContact O-CG2 3.3Å; L242-V246 PolarHBondContact O-N 3.25Å
243T76.4Confident74.1Confident65 Ų6591.8 Ų91.840%0.39949%0.487SS..Hα-helixtrans-60.5-40.2175.4-61.30000111.6C239 D240 Y241 R247C239-T243 VanDerWaalsContact O-CB 3.26Å; C239-T243 WeakPolarHBondContact O-CB 3.25Å; C239-T243 PolarHBondContact O-N 3.4Å; C239-T243 PolarHBondContact O-OG1 2.76Å; D240-T243 PolarHBondContact O-N 2.68Å; Y241-T243 VanDerWaalsContact C-N 3.33Å; Y241-T243 PolarHBondContact O-N 2.79Å; T243-R247 WeakPolarHBondContact O-CG 3.23Å; T243-R247 PolarHBondContact O-N 3.16Å
244V77.4Confident73.8Confident91 Ų9194 Ų9455%0.55250%0.495SS*.Hα-helixtrans-68.7-42.6175.2173.30000111D240 Y241 L242 R247D240-V244 WeakPolarHBondContact O-CG2 3.09Å; D240-V244 PolarHBondContact O-N 2.98Å; Y241-V244 PolarHBondContact O-N 2.79Å; L242-V244 VanDerWaalsContact C-N 3.29Å; L242-V244 PolarHBondContact O-N 3.06Å; V244-R247 PolarHBondContact O-N 3.45Å
245R77.6Confident73.5Confident57 Ų5795.1 Ų95.122%0.21550%0.499CS..Hα-helixtrans-63.8-41179.8-158175175.8178.2-9.8111.8Y241 L242 R247 Q248 L253 D262Y241-R245 PolarHBondContact O-N 2.81Å; Y241-R245 PolarHBondContact OH-NH1 3.29Å; L242-R245 PolarHBondContact O-N 3.37Å; R245-R247 PolarHBondContact O-N 2.86Å; R245-Q248 WeakPolarHBondContact O-CB 3.43Å; R245-Q248 WeakPolarHBondContact O-CG 3.42Å; R245-Q248 PolarHBondContact O-N 3.03Å; R245-Q248 VanDerWaalsContact O-N 3.16Å; R245-L253 WeakPolarHBondContact O-CD1 3.49Å; R245-D262 IonicContact CZ-OD2 3.35Å; R245-D262 IonicContact NH1-OD1 3.12Å; R245-D262 PolarHBondContact NH1-OD1 3.29Å; R245-D262 VanDerWaalsContact NH1-OD1 3.12Å; R245-D262 IonicContact NH1-OD2 2.86Å; R245-D262 PolarHBondContact NH1-OD2 2.87Å; R245-D262 IonicContact NH2-OD2 2.87Å; R245-D262 PolarHBondContact NH2-OD2 3.26Å
246V75.6Confident72.6Confident111 Ų11199.8 Ų99.867%0.67352%0.522SS*.Hα-helixtrans-62.8-26.3176.2171.60000112.9L242 Q248L242-V246 VanDerWaalsContact O-CG2 3.28Å; L242-V246 WeakPolarHBondContact O-CG2 3.3Å; L242-V246 PolarHBondContact O-N 3.25Å; V246-Q248 VanDerWaalsContact C-N 3.32Å
247R77.8Confident71.6Confident206 Ų206103 Ų10378%0.77754%0.537SS*.THydrogen-bonded Turntrans-84.4-0.6178.8-70.1176.3-179.9-178.92.9113.9T243 V244 R245T243-R247 WeakPolarHBondContact O-CG 3.23Å; T243-R247 PolarHBondContact O-N 3.16Å; V244-R247 PolarHBondContact O-N 3.45Å; R245-R247 PolarHBondContact O-N 2.86Å
248Q76.9Confident70.7Confident89 Ų89103.4 Ų103.442%0.41655%0.553SS.*SBendtrans-76.4160.7178.4-64.4179.4-11.700111.7R245 V246 A252R245-Q248 WeakPolarHBondContact O-CB 3.43Å; R245-Q248 WeakPolarHBondContact O-CG 3.42Å; R245-Q248 PolarHBondContact O-N 3.03Å; R245-Q248 VanDerWaalsContact O-N 3.16Å; V246-Q248 VanDerWaalsContact C-N 3.32Å; Q248-A252 HydrophobicContact CB-CB 4.38Å
249S71.8Confident69.2Low81 Ų81104.2 Ų104.257%0.56658%0.577SS**  trans-65.5148.4178.359.80000112.3I251 A252 L253S249-I251 PolarHBondContact O-N 3.47Å; S249-A252 WeakPolarHBondContact O-CA 3.5Å; S249-A252 WeakPolarHBondContact O-CB 3.44Å; S249-A252 PolarHBondContact O-N 2.81Å; S249-L253 PolarHBondContact O-N 2.83Å; S249-L253 VanDerWaalsContact O-N 3.1Å
250D75.6Confident67.9Low133 Ų133104.6 Ų104.671%0.71159%0.591SS**Hα-helixtrans-48.1-39.1-176.3-55.8-21.5000114.4L254D250-L254 WeakPolarHBondContact O-CB 3.17Å; D250-L254 WeakPolarHBondContact O-CD1 3.23Å; D250-L254 VanDerWaalsContact O-CG 3.25Å; D250-L254 WeakPolarHBondContact O-CG 3.41Å; D250-L254 PolarHBondContact O-N 3.29Å
251I69.6Low66.7Low132 Ų132104 Ų10468%0.67760%0.595SS**Hα-helixtrans-69.2-33.1179.2-60.4173.2000112.2S249 K255S249-I251 PolarHBondContact O-N 3.47Å; I251-K255 WeakPolarHBondContact O-CG 3.2Å
252A68.2Low65.4Low41 Ų41102.8 Ų102.834%0.33960%0.596SS.*Hα-helixtrans-80.4-32.1179.200000112Q248 S249 L254Q248-A252 HydrophobicContact CB-CB 4.38Å; S249-A252 WeakPolarHBondContact O-CA 3.5Å; S249-A252 WeakPolarHBondContact O-CB 3.44Å; S249-A252 PolarHBondContact O-N 2.81Å; A252-L254 VanDerWaalsContact C-N 3.32Å
253L68.3Low64.1Low82 Ų82107 Ų10743%0.42962%0.619SS.*Hα-helixtrans-71-28.8178.3-152.4135.2000112.5R245 S249R245-L253 WeakPolarHBondContact O-CD1 3.49Å; S249-L253 PolarHBondContact O-N 2.83Å; S249-L253 VanDerWaalsContact O-N 3.1Å
254L66.8Low62.9Low145 Ų145111.3 Ų111.376%0.75963%0.634SS**THydrogen-bonded Turntrans-93.4-3-179.8-66.1171.1000114.4D250 A252 D256D250-L254 WeakPolarHBondContact O-CB 3.17Å; D250-L254 WeakPolarHBondContact O-CD1 3.23Å; D250-L254 VanDerWaalsContact O-CG 3.25Å; D250-L254 WeakPolarHBondContact O-CG 3.41Å; D250-L254 PolarHBondContact O-N 3.29Å; A252-L254 VanDerWaalsContact C-N 3.32Å; L254-D256 PolarHBondContact O-N 3.18Å
255K63.2Low61.8Low132 Ų132115.5 Ų115.557%0.57465%0.648SS**  trans-81.4112173.5-85.3179.4178.4-174.50109.1I251 D257I251-K255 WeakPolarHBondContact O-CG 3.2Å; K255-D257 PolarHBondContact O-N 2.99Å; K255-D257 VanDerWaalsContact O-N 3.11Å
256D56.2Low60.7Low156 Ų156117.1 Ų117.183%0.83466%0.66SS**  trans-69.899.5166.8-105.8-13.1000108.7L254 G258L254-D256 PolarHBondContact O-N 3.18Å; D256-G258 PolarHBondContact O-N 2.57Å
257D53.9Low59.7Low140 Ų140116.6 Ų116.675%0.74965%0.653SS**  trans-73.586166.2-75.3-25.6000108K255 A259K255-D257 PolarHBondContact O-N 2.99Å; K255-D257 VanDerWaalsContact O-N 3.11Å; D257-A259 PolarHBondContact O-N 2.65Å
258G53.2Low58.6Low83 Ų83108.9 Ų108.986%0.85663%0.627SS**  trans-64.779.8169.900000111.7D256D256-G258 PolarHBondContact O-N 2.57Å
259A44Very low57.4Low96 Ų96115.2 Ų115.279%0.79365%0.648SS**SBendtrans-166.582.8160.300000111.2D257D257-A259 PolarHBondContact O-N 2.65Å
260G46.8Very low56.5Low71 Ų71115.5 Ų115.573%0.73265%0.649SS**SBendtrans98.1103.5156.600000117.4
261S50.5Low55.5Low86 Ų86113 Ų11360%0.60164%0.642SS**  trans65.645.5153.688.30000120
262D49.5Very low55.2Low85 Ų85110 Ų11046%0.45563%0.627SS.*SBendtrans-76.1-7.4157-92.7-18.8000112.2R238 R245R238-D262 IonicContact NH2-OD1 2.77Å; R245-D262 IonicContact CZ-OD2 3.35Å; R245-D262 IonicContact NH1-OD1 3.12Å; R245-D262 PolarHBondContact NH1-OD1 3.29Å; R245-D262 VanDerWaalsContact NH1-OD1 3.12Å; R245-D262 IonicContact NH1-OD2 2.86Å; R245-D262 PolarHBondContact NH1-OD2 2.87Å; R245-D262 IonicContact NH2-OD2 2.87Å; R245-D262 PolarHBondContact NH2-OD2 3.26Å
263D47.7Very low54.9Low165 Ų165109.3 Ų109.388%0.88262%0.62SS**SBendtrans-98-3178.3-85.6-17000115.5E265D263-E265 PolarHBondContact O-N 2.82Å
264E51.1Low54.8Low155 Ų155108.3 Ų108.372%0.72462%0.617SS**  trans-81.778.2159.5-77.3-170-178.600106.5L266E264-L266 PolarHBondContact O-N 2.82Å
265E53.4Low55.1Low179 Ų179107.3 Ų107.384%0.83661%0.608SS**  trans-48102.4155.3-172.5172.5-16500104.9D263 D267D263-E265 PolarHBondContact O-N 2.82Å; E265-D267 VanDerWaalsContact C-N 3.28Å; E265-D267 PolarHBondContact O-N 3.18Å
266L54.3Low55.7Low92 Ų92102.4 Ų102.448%0.48259%0.587SS.*  trans-52.1103.5178.1-100.6152.9000104.5E264 L268E264-L266 PolarHBondContact O-N 2.82Å; L266-L268 HydrophobicContact CB-CD1 4.11Å; L266-L268 HydrophobicContact CB-CG 3.99Å; L266-L268 WeakPolarHBondContact O-CG 3.37Å; L266-L268 PolarHBondContact O-N 3.08Å
267D55Low56.8Low99 Ų99100.9 Ų100.953%0.52958%0.575SS.*  trans-75.967.2-174.3-164.79.2000107.3E265 R269 S270 S271E265-D267 VanDerWaalsContact C-N 3.28Å; E265-D267 PolarHBondContact O-N 3.18Å; D267-R269 PolarHBondContact O-N 3.04Å; D267-S270 WeakPolarHBondContact CB-OG 3.4Å; D267-S270 PolarHBondContact O-N 3.15Å; D267-S270 PolarHBondContact O-OG 2.96Å; D267-S270 VanDerWaalsContact O-OG 3.13Å; D267-S270 WeakPolarHBondContact OD2-CB 3.33Å; D267-S270 PolarHBondContact OD2-OG 3.21Å; D267-S271 PolarHBondContact O-N 3.45Å
268L54.4Low58.1Low44 Ų4494.7 Ų94.723%0.2354%0.542CS..THydrogen-bonded Turntrans-63.2-29.4-174.3-71.3152.1000109.2K234 V235 L266 S271 L272K234-L268 HydrophobicContact CB-CD2 4.42Å; V235-L268 HydrophobicContact CG2-CD1 3.94Å; V235-L268 HydrophobicContact CG2-CD2 3.8Å; V235-L268 HydrophobicContact CG2-CG 4.32Å; L266-L268 HydrophobicContact CB-CD1 4.11Å; L266-L268 HydrophobicContact CB-CG 3.99Å; L266-L268 WeakPolarHBondContact O-CG 3.37Å; L266-L268 PolarHBondContact O-N 3.08Å; L268-S271 PolarHBondContact O-OG 3.11Å; L268-S271 VanDerWaalsContact O-OG 3.12Å; L268-L272 WeakPolarHBondContact O-CD1 3.12Å; L268-L272 WeakPolarHBondContact O-CG 3.37Å
269R51.5Low59.5Low223 Ų22393.4 Ų93.484%0.84251%0.513SS*.THydrogen-bonded Turntrans-70.6-35.6177.3-72-177.1170.9155.2-1.9113.3D267 S271D267-R269 PolarHBondContact O-N 3.04Å; R269-S271 VanDerWaalsContact C-N 3.31Å
270S52.7Low61.2Low86 Ų8693.8 Ų93.860%0.60150%0.499SS*.THydrogen-bonded Turntrans-81.8-10178.767.20000113.9D267D267-S270 WeakPolarHBondContact CB-OG 3.4Å; D267-S270 PolarHBondContact O-N 3.15Å; D267-S270 PolarHBondContact O-OG 2.96Å; D267-S270 VanDerWaalsContact O-OG 3.13Å; D267-S270 WeakPolarHBondContact OD2-CB 3.33Å; D267-S270 PolarHBondContact OD2-OG 3.21Å
271S55.5Low62.8Low80 Ų8093.5 Ų93.556%0.55948%0.484SS*.SBendtrans-102.7-4.3-176.571.20000115.7D267 L268 R269D267-S271 PolarHBondContact O-N 3.45Å; L268-S271 PolarHBondContact O-OG 3.11Å; L268-S271 VanDerWaalsContact O-OG 3.12Å; R269-S271 VanDerWaalsContact C-N 3.31Å
272L62.9Low64Low69 Ų6991.7 Ų91.736%0.36147%0.47SS..SBendtrans-85.1138.1178.2-73.4159.6000110.2L228 A231 L268 T274L228-L272 HydrophobicContact CD2-CD2 3.71Å; A231-L272 HydrophobicContact CB-CD2 3.52Å; A231-L272 HydrophobicContact CB-CG 4.49Å; L268-L272 WeakPolarHBondContact O-CD1 3.12Å; L268-L272 WeakPolarHBondContact O-CG 3.37Å; L272-T274 PolarHBondContact O-N 3.47Å; L272-T274 VanDerWaalsContact O-N 3.14Å
273P62.7Low65.1Low28 Ų2891.9 Ų91.918%0.18247%0.47CS..  trans-67.8115175.213.1-8.8000109.8L227 T306L227-P273 HydrophobicContact CB-CG 4.04Å; L227-P273 HydrophobicContact CD1-CG 4.12Å; P273-T306 PolarHBondContact O-OG1 3.4Å
274T65.4Low66Low61 Ų6185.9 Ų85.937%0.37444%0.443SS..  trans-93.1-2217952.10000112.5L272 N305 T306 D307L272-T274 PolarHBondContact O-N 3.47Å; L272-T274 VanDerWaalsContact O-N 3.14Å; T274-N305 CarbonylContact O-C 3.6Å; T274-N305 WeakPolarHBondContact O-CA 3.45Å; T274-N305 PolarHBondContact O-OD1 3.38Å; T274-T306 WeakPolarHBondContact CA-OG1 3.44Å; T274-T306 PolarHBondContact O-N 2.82Å; T274-T306 PolarHBondContact O-OG1 3.47Å; T274-D307 WeakPolarHBondContact CG2-OD2 3.4Å
275Q73.3Confident66.4Low123 Ų12387.6 Ų87.658%0.57544%0.443SS*.EExtended strand (participates in β ladder)trans-143.5134.5-175.6-168.9175.936.500112.8T303 V304Q275-T303 HydrophobicContact CG-CG2 3.31Å; Q275-V304 CarbonylContact C-O 3.44Å; Q275-V304 VanDerWaalsContact CA-O 3.24Å; Q275-V304 WeakPolarHBondContact CA-O 3.43Å; Q275-V304 WeakPolarHBondContact CG-O 3.43Å
276F75.3Confident66.5Low29 Ų2982.5 Ų82.513%0.12743%0.432CS..EExtended strand (participates in β ladder)trans-144.2153.5173.162.2-88.4000112.2V220 L221 Q224 L278 T303 V304 T306V220-F276 HydrophobicContact CG1-CB 4.28Å; V220-F276 HydrophobicContact CG1-CD2 3.96Å; V220-F276 HydrophobicContact CG1-CG 4.48Å; L221-F276 HydrophobicContact CD2-CE2 3.69Å; L221-F276 HydrophobicContact CD2-CZ 3.95Å; Q224-F276 HydrophobicContact CG-CB 4Å; Q224-F276 HydrophobicContact CG-CD1 3.87Å; Q224-F276 HydrophobicContact CG-CD2 4.37Å; Q224-F276 HydrophobicContact CG-CE1 4.43Å; Q224-F276 HydrophobicContact CG-CG 3.83Å; F276-L278 HydrophobicContact CD2-CD1 4.39Å; F276-L278 HydrophobicContact CD2-CD2 4.32Å; F276-L278 HydrophobicContact CD2-CG 3.96Å; F276-L278 HydrophobicContact CE2-CD1 3.74Å; F276-L278 HydrophobicContact CE2-CD2 4.32Å; F276-L278 HydrophobicContact CE2-CG 3.82Å; F276-T303 WeakPolarHBondContact O-CG2 3.3Å; F276-V304 HydrophobicContact CD1-CB 4.32Å; F276-V304 HydrophobicContact CD2-CB 4.16Å; F276-V304 HydrophobicContact CD2-CG2 4.44Å; F276-V304 HydrophobicContact CE1-CB 3.97Å; F276-V304 HydrophobicContact CE1-CG1 3.75Å; F276-V304 HydrophobicContact CE2-CB 3.78Å; F276-V304 HydrophobicContact CE2-CG1 4.13Å; F276-V304 HydrophobicContact CE2-CG2 3.91Å; F276-V304 HydrophobicContact CG-CB 4.41Å; F276-V304 HydrophobicContact CZ-CB 3.69Å; F276-V304 HydrophobicContact CZ-CG1 3.53Å; F276-V304 HydrophobicContact CZ-CG2 4.16Å; F276-V304 PolarHBondContact N-O 3.49Å; F276-V304 PolarHBondContact O-N 3.43Å; F276-T306 HydrophobicContact CD1-CG2 4.38Å; F276-T306 HydrophobicContact CE1-CG2 3.8Å
277Q79.1Confident66.6Low124 Ų12486 Ų8658%0.57945%0.445SS*.EExtended strand (participates in β ladder)trans-100.9133.6-176.3-73.3-17911.200111.5T301 Y302 T303Q277-T301 HydrophobicContact CB-CG2 4.02Å; Q277-T301 HydrophobicContact CG-CG2 4.34Å; Q277-Y302 WeakPolarHBondContact CA-O 3.39Å; Q277-T303 HydrophobicContact CB-CG2 4.49Å; Q277-T303 HydrophobicContact CG-CG2 3.61Å
278L81.4Confident66.2Low10 Ų1088.7 Ų88.75%0.05246%0.455CS..EExtended strand (participates in β ladder)trans-122.9160.6171.3-69.4-178.8000110.2N217 V220 L221 F276 T301 Y302 V304N217-L278 HydrophobicContact CB-CD2 3.94Å; V220-L278 HydrophobicContact CB-CD2 3.98Å; V220-L278 HydrophobicContact CG1-CD2 3.95Å; L221-L278 HydrophobicContact CD2-CD1 4.2Å; L221-L278 HydrophobicContact CG-CD1 4.44Å; L221-L278 HydrophobicContact CG-CD2 4.27Å; F276-L278 HydrophobicContact CD2-CD1 4.39Å; F276-L278 HydrophobicContact CD2-CD2 4.32Å; F276-L278 HydrophobicContact CD2-CG 3.96Å; F276-L278 HydrophobicContact CE2-CD1 3.74Å; F276-L278 HydrophobicContact CE2-CD2 4.32Å; F276-L278 HydrophobicContact CE2-CG 3.82Å; L278-T301 CarbonylContact O-C 3.48Å; L278-T301 WeakPolarHBondContact O-CA 3.39Å; L278-Y302 HydrophobicContact CB-CD1 3.85Å; L278-Y302 HydrophobicContact CB-CE1 3.23Å; L278-Y302 HydrophobicContact CB-CE2 4.04Å; L278-Y302 HydrophobicContact CB-CG 4.48Å; L278-Y302 HydrophobicContact CD1-CE1 4.35Å; L278-Y302 HydrophobicContact CD1-CE2 4.24Å; L278-Y302 WeakPolarHBondContact CD1-OH 3.26Å; L278-Y302 HydrophobicContact CG-CE1 4.41Å; L278-Y302 PolarHBondContact N-O 2.78Å; L278-Y302 WeakPolarHBondContact O-CD1 3.28Å; L278-Y302 PolarHBondContact O-N 2.94Å; L278-V304 HydrophobicContact CD1-CG2 4.23Å
279Q82.7Confident65.9Low56 Ų5692.2 Ų92.226%0.26248%0.483SS..EExtended strand (participates in β ladder)trans-100.6119.2176.2-68.8-176.6-200110.1V213 N217 P281 T299V213-Q279 HydrophobicContact CG1-CB 3.81Å; N217-Q279 PolarHBondContact ND2-O 2.87Å; N217-Q279 PolarHBondContact OD1-N 3.42Å; Q279-P281 WeakPolarHBondContact O-CD 3.34Å; Q279-T299 HydrophobicContact CB-CG2 4.31Å
280E79.1Confident65.7Low104 Ų10488.5 Ų88.549%0.48648%0.48SS..EExtended strand (participates in β ladder)trans-87.9115.4174.2-171.8175.8-158.800110T299 N300 Y302E280-T299 WeakPolarHBondContact O-CA 3.31Å; E280-N300 PolarHBondContact N-O 2.77Å; E280-N300 PolarHBondContact O-N 3.37Å; E280-Y302 HydrophobicContact CB-CD1 3.78Å; E280-Y302 HydrophobicContact CB-CE1 4.11Å
281P80.9Confident65.6Low66 Ų6689.6 Ų89.643%0.42949%0.485SS..EExtended strand (participates in β ladder)trans-76.7126.9178.630-32.2000110.9L210 Q279 L297L210-P281 HydrophobicContact CD1-CB 3.75Å; L210-P281 HydrophobicContact CD1-CG 4.22Å; Q279-P281 WeakPolarHBondContact O-CD 3.34Å; P281-L297 HydrophobicContact CB-CD1 3.65Å
282T76.4Confident65.4Low48 Ų4888.8 Ų88.829%0.29447%0.474SS..EExtended strand (participates in β ladder)trans-124.8143.5174.954.10000110T298T282-T298 PolarHBondContact N-O 3.47Å; T282-T298 PolarHBondContact O-N 2.88Å; T282-T298 PolarHBondContact O-OG1 3.34Å; T282-T298 PolarHBondContact OG1-O 3.03Å; T282-T298 PolarHBondContact OG1-OG1 2.86Å
283L71.6Confident65Low88 Ų8892.6 Ų92.646%0.46149%0.49SS..EExtended strand (participates in β ladder)trans-91.5104.4176.9-178.169.6000109.1F206 R285F206-L283 HydrophobicContact CE2-CD1 3.66Å; F206-L283 HydrophobicContact CZ-CD1 3.85Å; L283-R285 PolarHBondContact O-N 2.91Å
284A68.1Low64.9Low39 Ų3996.2 Ų96.232%0.32251%0.511SS..EExtended strand (participates in β ladder)trans-76.1108.1169.200000108.9A286 G295 C296 T298A284-A286 PolarHBondContact O-N 2.85Å; A284-G295 WeakPolarHBondContact O-CA 3.21Å; A284-C296 PolarHBondContact N-O 3.45Å; A284-C296 PolarHBondContact O-N 3.29Å; A284-C296 VanDerWaalsContact O-N 3.08Å; A284-T298 HydrophobicContact CB-CG2 3.81Å
285R59.6Low64.7Low191 Ų19194 Ų9472%0.72150%0.5SS*.  trans-69.7114.7170.3-66.6-176.9-178.7-179.71.5107.6L283 E287L283-R285 PolarHBondContact O-N 2.91Å; R285-E287 PolarHBondContact O-N 2.99Å; R285-E287 VanDerWaalsContact O-N 3.13Å
286A55.4Low64.3Low72 Ų7292 Ų9260%0.59550%0.499SS*.  trans-68.3111.6178.400000109.3A284 H288A284-A286 PolarHBondContact O-N 2.85Å; A286-H288 PolarHBondContact O-N 2.88Å
287E55.5Low64.3Low165 Ų16592 Ų9277%0.77150%0.5SS*.  trans-76.7101.1162.7-65.4-169.4174.400107.2R285R285-E287 PolarHBondContact O-N 2.99Å; R285-E287 VanDerWaalsContact O-N 3.13Å
288H46.1Very low64.1Low157 Ų15788.8 Ų88.873%0.72749%0.489SS*.SBendtrans156.7131.9132.3-68.9-9.2000115.6A286 N290A286-H288 PolarHBondContact O-N 2.88Å; H288-N290 PolarHBondContact O-N 3.23Å
289S48.5Very low63.9Low118 Ų11891 Ų9183%0.82550%0.503SS*.SBendtrans54.5-9.714465.80000125.1
290N46.5Very low63.6Low144 Ų14493 Ų9377%0.7752%0.515SS*.  trans-118.8131170.2-78.4-24.4000111.1H288H288-N290 PolarHBondContact O-N 3.23Å
291P50.6Low63.3Low109 Ų10992.5 Ų92.571%0.70852%0.519SS*.SBendtrans-75.1144.6179.931-30.4000109.5
292I53.3Low63.1Low64 Ų6493.9 Ų93.933%0.32852%0.517SS..SBendtrans97.137.7172.3-33142.9000116L195 E198 L199L195-I292 HydrophobicContact CD2-CD1 3.32Å; L195-I292 HydrophobicContact CD2-CG1 3.91Å; E198-I292 HydrophobicContact CB-CG2 4.12Å; L199-I292 HydrophobicContact CB-CG2 4.08Å; L199-I292 HydrophobicContact CD1-CG2 4.11Å
293E54.4Low63Low148 Ų14895 Ų9569%0.69252%0.524SS*.  trans-132.5120.1148.1-75.7-170.4164.400109.1G295E293-G295 VanDerWaalsContact C-N 3.31Å
294V59.4Low63.1Low105 Ų10592.6 Ų92.664%0.63651%0.513SS*.  trans-78-21.9-176.4-178.80000111.4L199L199-V294 HydrophobicContact CD1-CG2 3.79Å
295G61.1Low63.4Low13 Ų1393.8 Ų93.813%0.13451%0.514CS..  trans156.2165.3176.500000111.7A284 E293A284-G295 WeakPolarHBondContact O-CA 3.21Å; E293-G295 VanDerWaalsContact C-N 3.31Å
296C65.9Low63.6Low83 Ų8388.2 Ų88.256%0.56150%0.501SS*.EExtended strand (participates in β ladder)trans-108144.2174.9-1720000109.6A284 T298A284-C296 PolarHBondContact N-O 3.45Å; A284-C296 PolarHBondContact O-N 3.29Å; A284-C296 VanDerWaalsContact O-N 3.08Å; C296-T298 PolarHBondContact O-N 3.41Å
297L74.5Confident64Low29 Ų2990 Ų9015%0.15250%0.501CS..EExtended strand (participates in β ladder)trans-74.5120.1174.2-177.366.2000109.1F206 L210 V213 P281F206-L297 HydrophobicContact CD2-CB 4.18Å; F206-L297 HydrophobicContact CE2-CB 3.75Å; F206-L297 HydrophobicContact CE2-CD1 4.34Å; F206-L297 HydrophobicContact CZ-CD1 4.34Å; L210-L297 HydrophobicContact CB-CD2 4.17Å; L210-L297 HydrophobicContact CD1-CD1 3.88Å; L210-L297 HydrophobicContact CD1-CD2 4.08Å; V213-L297 HydrophobicContact CG2-CD2 4Å; P281-L297 HydrophobicContact CB-CD1 3.65Å
298T75.1Confident64.1Low56 Ų5687 Ų8734%0.34449%0.49SS..EExtended strand (participates in β ladder)trans-112.5134.3171.145.80000109.4T282 A284 C296T282-T298 PolarHBondContact N-O 3.47Å; T282-T298 PolarHBondContact O-N 2.88Å; T282-T298 PolarHBondContact O-OG1 3.34Å; T282-T298 PolarHBondContact OG1-O 3.03Å; T282-T298 PolarHBondContact OG1-OG1 2.86Å; A284-T298 HydrophobicContact CB-CG2 3.81Å; C296-T298 PolarHBondContact O-N 3.41Å
299T77Confident64.2Low57 Ų5789.4 Ų89.435%0.3550%0.501SS..EExtended strand (participates in β ladder)trans-110127.5179.353.10000110.4V213 Q279 E280V213-T299 HydrophobicContact CB-CG2 4.5Å; V213-T299 HydrophobicContact CG1-CG2 4.03Å; V213-T299 HydrophobicContact CG2-CG2 3.62Å; Q279-T299 HydrophobicContact CB-CG2 4.31Å; E280-T299 WeakPolarHBondContact O-CA 3.31Å
300N76.5Confident64.2Low96 Ų9693.4 Ų93.451%0.51350%0.504SS..EExtended strand (participates in β ladder)trans-103.1131169-69.4-24.4000109.1E280E280-N300 PolarHBondContact N-O 2.77Å; E280-N300 PolarHBondContact O-N 3.37Å
301T72.6Confident63.8Low94 Ų9490.4 Ų90.458%0.57751%0.507SS*.EExtended strand (participates in β ladder)trans-78.4126.4177.9-28.30000109.4Q277 L278Q277-T301 HydrophobicContact CB-CG2 4.02Å; Q277-T301 HydrophobicContact CG-CG2 4.34Å; L278-T301 CarbonylContact O-C 3.48Å; L278-T301 WeakPolarHBondContact O-CA 3.39Å
302Y76.4Confident63Low95 Ų9588 Ų8837%0.37350%0.502SS..EExtended strand (participates in β ladder)trans-120.9136.8179.877.8-88.4000113.4Q277 L278 E280 V304Q277-Y302 WeakPolarHBondContact CA-O 3.39Å; L278-Y302 HydrophobicContact CB-CD1 3.85Å; L278-Y302 HydrophobicContact CB-CE1 3.23Å; L278-Y302 HydrophobicContact CB-CE2 4.04Å; L278-Y302 HydrophobicContact CB-CG 4.48Å; L278-Y302 HydrophobicContact CD1-CE1 4.35Å; L278-Y302 HydrophobicContact CD1-CE2 4.24Å; L278-Y302 WeakPolarHBondContact CD1-OH 3.26Å; L278-Y302 HydrophobicContact CG-CE1 4.41Å; L278-Y302 PolarHBondContact N-O 2.78Å; L278-Y302 WeakPolarHBondContact O-CD1 3.28Å; L278-Y302 PolarHBondContact O-N 2.94Å; E280-Y302 HydrophobicContact CB-CD1 3.78Å; E280-Y302 HydrophobicContact CB-CE1 4.11Å; Y302-V304 HydrophobicContact CD2-CG2 3.65Å; Y302-V304 HydrophobicContact CE2-CG2 3.22Å
303T74.6Confident62.3Low71 Ų7193 Ų9344%0.43653%0.528SS..EExtended strand (participates in β ladder)trans-62.389.1170.819.40000118.4Q275 F276 Q277Q275-T303 HydrophobicContact CG-CG2 3.31Å; F276-T303 WeakPolarHBondContact O-CG2 3.3Å; Q277-T303 HydrophobicContact CB-CG2 4.49Å; Q277-T303 HydrophobicContact CG-CG2 3.61Å
304V73.3Confident61.3Low39 Ų3994.1 Ų94.124%0.23653%0.534CS..EExtended strand (participates in β ladder)trans-88122.9170.5-173.80000110.3Q275 F276 L278 Y302Q275-V304 CarbonylContact C-O 3.44Å; Q275-V304 VanDerWaalsContact CA-O 3.24Å; Q275-V304 WeakPolarHBondContact CA-O 3.43Å; Q275-V304 WeakPolarHBondContact CG-O 3.43Å; F276-V304 HydrophobicContact CD1-CB 4.32Å; F276-V304 HydrophobicContact CD2-CB 4.16Å; F276-V304 HydrophobicContact CD2-CG2 4.44Å; F276-V304 HydrophobicContact CE1-CB 3.97Å; F276-V304 HydrophobicContact CE1-CG1 3.75Å; F276-V304 HydrophobicContact CE2-CB 3.78Å; F276-V304 HydrophobicContact CE2-CG1 4.13Å; F276-V304 HydrophobicContact CE2-CG2 3.91Å; F276-V304 HydrophobicContact CG-CB 4.41Å; F276-V304 HydrophobicContact CZ-CB 3.69Å; F276-V304 HydrophobicContact CZ-CG1 3.53Å; F276-V304 HydrophobicContact CZ-CG2 4.16Å; F276-V304 PolarHBondContact N-O 3.49Å; F276-V304 PolarHBondContact O-N 3.43Å; L278-V304 HydrophobicContact CD1-CG2 4.23Å; Y302-V304 HydrophobicContact CD2-CG2 3.65Å; Y302-V304 HydrophobicContact CE2-CG2 3.22Å
305N74.6Confident60Low64 Ų6494.3 Ų94.334%0.34254%0.535SS..EExtended strand (participates in β ladder)trans-110.2124.4173.5-172.67.9000109.3T274 D307 D308T274-N305 CarbonylContact O-C 3.6Å; T274-N305 WeakPolarHBondContact O-CA 3.45Å; T274-N305 PolarHBondContact O-OD1 3.38Å; N305-D307 PolarHBondContact OD1-N 3.3Å; N305-D308 PolarHBondContact ND2-OD2 3.19Å
306T65.3Low58.5Low73 Ų73100.1 Ų100.145%0.44856%0.562SS.*SBendtrans-85.5-12.8-173.554.30000113.8P273 T274 F276P273-T306 PolarHBondContact O-OG1 3.4Å; T274-T306 WeakPolarHBondContact CA-OG1 3.44Å; T274-T306 PolarHBondContact O-N 2.82Å; T274-T306 PolarHBondContact O-OG1 3.47Å; F276-T306 HydrophobicContact CD1-CG2 4.38Å; F276-T306 HydrophobicContact CE1-CG2 3.8Å
307D63Low56.7Low111 Ų111103 Ų10359%0.59457%0.57SS**SBendtrans-92.4-4.7-175.4-65.2-15.6000113.5T274 N305 E309T274-D307 WeakPolarHBondContact CG2-OD2 3.4Å; N305-D307 PolarHBondContact OD1-N 3.3Å; D307-E309 PolarHBondContact O-N 2.76Å
308D56.9Low54.4Low102 Ų102109.5 Ų109.555%0.54560%0.6SS.*  trans-85.5107.1178.4-74.2-42.4000110.8N305 K310 G311N305-D308 PolarHBondContact ND2-OD2 3.19Å; D308-K310 PolarHBondContact O-N 3.31Å; D308-G311 PolarHBondContact O-N 3.28Å
309E49.7Very low52.1Low207 Ų207115.1 Ų115.197%0.96762%0.62SS**THydrogen-bonded Turntrans-62.610176-72.3-163.4154.900115D307D307-E309 PolarHBondContact O-N 2.76Å
310K47Very low49.6Very low202 Ų202121.3 Ų121.388%0.87864%0.642SS**THydrogen-bonded Turntrans-11424.3178.9-75-170.5176.8-176.70114D308 G312D308-K310 PolarHBondContact O-N 3.31Å; K310-G312 PolarHBondContact O-N 2.92Å
311G38.7Very low47.2Very low81 Ų81121.5 Ų121.584%0.83566%0.658SS**  trans-76.951.5178.200000115.1D308D308-G311 PolarHBondContact O-N 3.28Å
312G33.7Very low45Very low58 Ų58126.3 Ų126.360%0.59867%0.673SS**  trans-98.4124.1167.800000109.8K310 E314K310-G312 PolarHBondContact O-N 2.92Å; G312-E314 PolarHBondContact O-N 3.37Å
313L39.3Very low42.5Very low168 Ų168129.3 Ų129.388%0.8870%0.696SS**  trans-5490.5178.7-162.583000112T315L313-T315 PolarHBondContact O-N 2.88Å; L313-T315 VanDerWaalsContact O-N 3.15Å
314E33.7Very low40.3Very low173 Ų173132.8 Ų132.881%0.80872%0.717SS**  trans-74.4102.2167.7-86.6-169.2167.600109.2G312 I316G312-E314 PolarHBondContact O-N 3.37Å; E314-I316 PolarHBondContact O-N 2.86Å
315T31.6Very low38Very low109 Ų109136.2 Ų136.267%0.66974%0.738SS**  trans-74.1102.4173.1-470000108.6L313 L317L313-T315 PolarHBondContact O-N 2.88Å; L313-T315 VanDerWaalsContact O-N 3.15Å; T315-L317 HydrophobicContact CG2-CD1 4.46Å; T315-L317 HydrophobicContact CG2-CG 4.42Å
316I30.2Very low35.7Very low135 Ų135139.1 Ų139.169%0.69276%0.763SS**  trans-98.694.8169.5-59177.2000108.2E314E314-I316 PolarHBondContact O-N 2.86Å
317L27.6Very low33.7Very low142 Ų142139.5 Ų139.574%0.74378%0.782SS**  trans-101.890.3161-77.5170.3000108.3T315T315-L317 HydrophobicContact CG2-CD1 4.46Å; T315-L317 HydrophobicContact CG2-CG 4.42Å
318E26Very low31.9Very low166 Ų166138.9 Ų138.978%0.77679%0.792SS**  trans-107.799162.2-81.1-168.6163.500109.2
319F26.6Very low30.4Very low174 Ų174142.4 Ų142.476%0.76381%0.809SS**  trans-88.1111.1163.2-95.4-84.3000109
320K24.4Very low29.1Very low187 Ų187136.3 Ų136.381%0.81380%0.802SS**  trans-79.6129.1164.6-79.8-179.8176.41750109.7
321A26.5Very low28Very low101 Ų101130.5 Ų130.584%0.83580%0.799SS**  trans-87.4135.8168.600000109.8
322E26.3Very low27.2Very low194 Ų194131.9 Ų131.991%0.90780%0.796SS**  trans-127.3136.3163.6-75.7-167.1166.300111.2
323D24.4Very low26.8Very low158 Ų158135 Ų13585%0.84580%0.803SS**  trans-65.2142.3175.5-102.7-32.5000112.9
324V27.7Very low26Very low144 Ų144134.9 Ų134.987%0.87380%0.8SS**  trans-142.9136.2148.2-1770000111.2
325T24.4Very low25.6Very low111 Ų111132.4 Ų132.468%0.68180%0.797SS**  trans-91.1153.7-169.543.60000115.2
326S26Very low25.5Very low126 Ų126131 Ų13188%0.88179%0.789SS**  trans75.7136.6142.575.30000121.6
327G24.4Very low25.2Very low81 Ų81135 Ų13584%0.83580%0.796SS**  trans154.881.2161.500000114.5
328A24.3Very low25.1Very low98 Ų98134 Ų13481%0.8179%0.791SS**  trans-81.3150.2170.600000111.9
329I25.2Very low25.3Very low175 Ų175134.4 Ų134.490%0.89780%0.797SS**  trans-169.7118137-86.3143.8000109.7
330G23.5Very low25.4Very low80 Ų80136.3 Ų136.383%0.82580%0.801SS**  68.1111.5128.800000122.7
331G23.4Very low25.6Very low79 Ų79137.9 Ų137.981%0.81480%0.802SS**  112.288117.900000120.5
332S22.8Very low25.6Very low111 Ų111138.8 Ų138.878%0.77679%0.793SS**  70.8106.7128.3-171.40000122.4
333V25Very low25.6Very low123 Ų123135.7 Ų135.775%0.74579%0.787SS**  trans75.9103.7131-176.40000118.7
334M22.6Very low25.6Very low165 Ų165134.5 Ų134.581%0.81378%0.78SS**  trans-152.5125.5140-82.9-157.974.600110.2
335V25.6Very low25.8Very low122 Ų122135.3 Ų135.374%0.73978%0.777SS**PPolyproline II helixtrans-68.6142.4175.7178.30000111.9
336P28.2Very low26Very low78 Ų78136.5 Ų136.551%0.50678%0.784SS.*PPolyproline II helixtrans-96.5140177.8-5.830.3000111.4E568P336-E568 VanDerWaalsContact CD-CD 3.42Å; P336-E568 WeakPolarHBondContact CD-OE1 3.34Å; P336-E568 HydrophobicContact CG-CG 4.03Å; P336-E568 WeakPolarHBondContact CG-OE1 3.33Å; P336-E568 WeakPolarHBondContact CG-OE2 3.44Å
337R25.3Very low26Very low221 Ų221135.7 Ų135.783%0.83478%0.778SS**PPolyproline II helixtrans-82.7138.2-177.7-73.7168.9162.7160.4-4.2110.9L339R337-L339 PolarHBondContact O-N 2.69Å
338D25.5Very low26.1Very low119 Ų119136.4 Ų136.464%0.63678%0.776SS**  trans-45.4121.1167.5-70.5-59.7000113.4Y340D338-Y340 PolarHBondContact O-N 3.17Å
339L28.3Very low26.2Very low175 Ų175138.5 Ų138.592%0.91678%0.779SS**SBendtrans-7080.4160.6-80.9157.5000109R337R337-L339 PolarHBondContact O-N 2.69Å
340Y30.6Very low26.2Very low215 Ų215137.2 Ų137.284%0.84377%0.773SS**  trans167.782.2144.2-111.1-98.2000107.3D338D338-Y340 PolarHBondContact O-N 3.17Å
341R27.3Very low26.5Very low219 Ų219142 Ų14283%0.82677%0.774SS**  trans-134127.4155.6-110.8-168.6179.9162.95111.7
342D26.4Very low26.5Very low120 Ų120144.7 Ų144.764%0.64278%0.775SS**  trans64.877.2145.9-51-25.7000116.8D344D342-D344 PolarHBondContact O-N 3.35Å; D342-D344 VanDerWaalsContact O-N 3.11Å
343V27.3Very low26.7Very low129 Ų129146 Ų14678%0.78278%0.778SS**  trans-71.989.9142.8-175.40000106.8M345V343-M345 HydrophobicContact CG1-CB 4.48Å; V343-M345 HydrophobicContact CG1-CG 3.59Å; V343-M345 PolarHBondContact O-N 3.19Å; V343-M345 VanDerWaalsContact O-N 3.11Å
344D24.9Very low26.7Very low133 Ų133146 Ų14671%0.71178%0.783SS**  trans-57.2106.5161.1-91.6-29000108.2D342D342-D344 PolarHBondContact O-N 3.35Å; D342-D344 VanDerWaalsContact O-N 3.11Å
345M31.9Very low26.7Very low161 Ų161141.5 Ų141.579%0.79378%0.778SS**  trans-130.966.8170.1-81.7-89.8-15400109V343V343-M345 HydrophobicContact CG1-CB 4.48Å; V343-M345 HydrophobicContact CG1-CG 3.59Å; V343-M345 PolarHBondContact O-N 3.19Å; V343-M345 VanDerWaalsContact O-N 3.11Å
346V28.3Very low26.7Very low137 Ų137141.3 Ų141.383%0.8378%0.782SS**  trans-9989158.2-167.90000106.9
347S25.7Very low26.7Very low108 Ų108143.5 Ų143.576%0.75580%0.796SS**  trans172.5114.9149.540.90000110.3
348A25.8Very low26.6Very low97 Ų97137.8 Ų137.880%0.80279%0.79SS**  trans153.784.2145.100000107.1D350A348-D350 PolarHBondContact O-N 2.92Å
349V27.6Very low26.7Very low142 Ų142136.9 Ų136.986%0.86179%0.793SS**  trans-75.8111.2154.8-172.10000104
350D24.5Very low26.5Very low148 Ų148138.5 Ų138.579%0.79179%0.793SS**  trans-137.7121.2160.3-123.5-9.4000109.1A348 T352A348-D350 PolarHBondContact O-N 2.92Å; D350-T352 PolarHBondContact O-N 2.98Å
351E28.8Very low26.3Very low179 Ų179137.3 Ų137.384%0.83679%0.792SS**  trans-66116.1-179.2-68-175.114900109.3
352T24.8Very low26.3Very low136 Ų136132.7 Ų132.783%0.83479%0.793SS**  trans-122.4109.1161.739.20000109.3D350D350-T352 PolarHBondContact O-N 2.98Å
353V26.5Very low26.2Very low138 Ų138136.8 Ų136.884%0.83681%0.806SS**PPolyproline II helixtrans-57.4134.4177.5173.30000110.2G355V353-G355 PolarHBondContact O-N 3.06Å
354C23.9Very low26.4Very low125 Ų125135.9 Ų135.985%0.84581%0.805SS**PPolyproline II helixtrans-64.5116.8179.7-510000111.6
355G23.9Very low26.6Very low69 Ų69138.8 Ų138.871%0.71182%0.816SS**PPolyproline II helixtrans-98.2121.1160.300000110.2V353V353-G355 PolarHBondContact O-N 3.06Å
356S25.2Very low26.3Very low119 Ų119139.1 Ų139.183%0.83282%0.822SS**PPolyproline II helixtrans-59.2135.7173.4-47.60000111.2S358S356-S358 PolarHBondContact O-N 3.01Å
357P27.6Very low26.3Very low124 Ų124137.6 Ų137.681%0.80582%0.823SS**PPolyproline II helixtrans-78.1120.2171-4.721.6000109.8
358S24.3Very low26.3Very low101 Ų101136.6 Ų136.671%0.70683%0.83SS**PPolyproline II helixtrans-65150.1163.647.80000111S356 F360S356-S358 PolarHBondContact O-N 3.01Å; S358-F360 PolarHBondContact O-N 3.39Å
359S27.2Very low26.3Very low99 Ų99135.8 Ų135.869%0.69283%0.831SS**  trans-30.3121.5175.357.40000115.9K361S359-K361 PolarHBondContact O-N 3.32Å
360F24.6Very low26.3Very low210 Ų210137.9 Ų137.992%0.92183%0.832SS**  trans-79.1111.4158.1-93.3-89.7000109.2S358S358-F360 PolarHBondContact O-N 3.39Å
361K25.6Very low26.5Very low189 Ų189136.7 Ų136.782%0.82284%0.835SS**  trans-75.8126171.7-74.1-180175.4178.10109.5S359S359-K361 PolarHBondContact O-N 3.32Å
362S26.7Very low26.5Very low122 Ų122132.8 Ų132.885%0.85383%0.833SS**  trans-67.5126.1162.150.50000109.9
363K25.5Very low26.8Very low207 Ų207130.5 Ų130.590%0.984%0.837SS**  trans-113.9113.5164.1-99-174.5173.6-176.10108.9
364S30.1Very low27Very low109 Ų109128.1 Ų128.176%0.76283%0.832SS**  trans-74136.8161.351.40000110.1
365M29.3Very low27.3Very low194 Ų194127.7 Ų127.796%0.95683%0.83SS**  trans-144.9118.6149.4-84.9-169.4154.600109.1
366D26.7Very low27.7Very low169 Ų169129.7 Ų129.790%0.90483%0.833SS**  trans-68144.9167.2-77.2-48000111.6
367A28.8Very low28.4Very low104 Ų104133.1 Ų133.186%0.8683%0.828SS**  trans-155.1120.7140.600000107.6
368G26.1Very low29.1Very low88 Ų88132.1 Ų132.191%0.90782%0.821SS**  trans-85.7174.6-166.800000116.3
369G25.4Very low30.4Very low79 Ų79131.1 Ų131.181%0.81481%0.812SS**  trans16178.8170.300000114.8
370E27.7Very low32.3Very low187 Ų187129 Ų12987%0.87480%0.795SS**  trans38127.7147.9-62.2-177.6160.600125.4
371S27.3Very low35Very low122 Ų122119.9 Ų119.985%0.85376%0.757SS**  trans67.7135.2149.879.10000118.2
372A30Very low37.8Very low97 Ų97115.4 Ų115.480%0.80274%0.739SS**  cis-147.5158.129.900000111.6A374A372-A374 PolarHBondContact O-N 3.36Å; A372-A374 VanDerWaalsContact O-N 3.15Å
373G31.1Very low40.6Very low89 Ų89115 Ų11592%0.91872%0.722SS**  trans-65.9106.8-172.300000114.7
374A29.4Very low43.5Very low88 Ų88108.5 Ų108.573%0.72770%0.699SS**  trans-98.112115000000108A372 S376A372-A374 PolarHBondContact O-N 3.36Å; A372-A374 VanDerWaalsContact O-N 3.15Å; A374-S376 VanDerWaalsContact C-N 3.31Å; A374-S376 PolarHBondContact O-N 3.29Å
375S32Very low46Very low116 Ų116108.6 Ų108.681%0.81169%0.686SS**  trans-59.791.4169.3147.80000109.1R377S375-R377 PolarHBondContact O-N 3.12Å
376S31.7Very low48.7Very low111 Ų111105.6 Ų105.678%0.77667%0.668SS**  trans-71.8100.3174560000109.2A374A374-S376 VanDerWaalsContact C-N 3.31Å; A374-S376 PolarHBondContact O-N 3.29Å
377R39.8Very low51.5Low191 Ų19199.6 Ų99.672%0.72164%0.635SS**PPolyproline II helixtrans-57.5138.2165.4-88.2175.5169.2167.4-1.8108.3S375S375-R377 PolarHBondContact O-N 3.12Å
378P41.6Very low54Low103 Ų10396 Ų9667%0.66961%0.608SS**PPolyproline II helixtrans-59.7142.1177.423.4-31.6000110.1V380P378-V380 PolarHBondContact O-N 3.11Å
379P51.8Low56.5Low80 Ų8094.9 Ų94.952%0.51959%0.585SS.*PPolyproline II helixtrans-54.4130.9178.4-1720.3000111.1C381 Q382P379-C381 PolarHBondContact O-N 3.17Å; P379-Q382 HydrophobicContact CB-CG 3.8Å; P379-Q382 HydrophobicContact CG-CG 4.01Å
380V68.3Low59.1Low55 Ų5598 Ų9833%0.33358%0.576SS.*SBendtrans-63.3-31.4-179.5179.30000111.4P378 L636P378-V380 PolarHBondContact O-N 3.11Å; V380-L636 HydrophobicContact CG1-CD2 3.93Å
381C80.1Confident61.3Low17 Ų1790.1 Ų90.112%0.11555%0.545CS..SBendtrans-130.6122.8175.8-670000110.8P379 I637 F668 T669P379-C381 PolarHBondContact O-N 3.17Å; C381-I637 HydrophobicContact CB-CD1 4.26Å; C381-I637 HydrophobicContact CB-CG1 3.88Å; C381-F668 HydrophobicContact CB-CB 4.42Å; C381-T669 VanDerWaalsContact CA-O 3.28Å; C381-T669 WeakPolarHBondContact CA-O 3.28Å
382Q84.4Confident63.7Low96 Ų9687.2 Ų87.245%0.44953%0.529SS..  trans-121.2139.1174-64.3-178.3-100110.5P379 V384 F668 T669P379-Q382 HydrophobicContact CB-CG 3.8Å; P379-Q382 HydrophobicContact CG-CG 4.01Å; Q382-V384 PolarHBondContact O-N 3.29Å; Q382-F668 CarbonylContact O-C 3.6Å; Q382-F668 WeakPolarHBondContact O-CA 3.42Å; Q382-T669 WeakPolarHBondContact CB-OG1 3.49Å; Q382-T669 PolarHBondContact N-OG1 3.44Å; Q382-T669 PolarHBondContact O-N 2.99Å; Q382-T669 PolarHBondContact O-OG1 2.96Å
383F86.3Confident66.1Low114 Ų11488.2 Ų88.250%0.552%0.52SS..EExtended strand (participates in β ladder)trans-63.6128.6176.7178.4-99.8000110.8K385 K386 K666 F668F383-K385 WeakPolarHBondContact CE2-O 3.4Å; F383-K386 HydrophobicContact CE2-CB 4.38Å; F383-K386 HydrophobicContact CZ-CB 4.07Å; F383-K666 HydrophobicContact CD2-CB 4.48Å; F383-K666 HydrophobicContact CE2-CB 4.12Å; F383-K666 HydrophobicContact CE2-CG 4.12Å; F383-F668 HydrophobicContact CB-CD1 4.09Å; F383-F668 HydrophobicContact CB-CE1 3.88Å; F383-F668 HydrophobicContact CD2-CE1 4.09Å; F383-F668 HydrophobicContact CD2-CZ 4.1Å
384V86.3Confident68.4Low69 Ų6987.7 Ų87.742%0.41850%0.5SS..EExtended strand (participates in β ladder)trans-103.6-55.7179.7-179.70000110.5Q382 V667 T669Q382-V384 PolarHBondContact O-N 3.29Å; V384-V667 HydrophobicContact CB-CB 4.47Å; V384-V667 HydrophobicContact CB-CG1 4.4Å; V384-V667 WeakPolarHBondContact CB-O 3.23Å; V384-V667 PolarHBondContact N-O 3.32Å; V384-T669 HydrophobicContact CG2-CG2 3.55Å
385K82.1Confident70.8Confident112 Ų11284.4 Ų84.449%0.48748%0.475SS..EExtended strand (participates in β ladder)trans-163.9164.9-176.263.7-179.9-179.1179.20111.4F383 V667F383-K385 WeakPolarHBondContact CE2-O 3.4Å; K385-V667 HydrophobicContact CG-CB 3.93Å; K385-V667 HydrophobicContact CG-CG2 3.9Å; K385-V667 PolarHBondContact N-O 3.1Å; K385-V667 PolarHBondContact O-N 3.11Å
386K85.3Confident73.3Confident130 Ų13081 Ų8157%0.56545%0.447SS*.EExtended strand (participates in β ladder)trans-114150167.568.6-178.7-174.2177.60111.3F383 V665F383-K386 HydrophobicContact CE2-CB 4.38Å; F383-K386 HydrophobicContact CZ-CB 4.07Å; K386-V665 CarbonylContact C-O 3.56Å; K386-V665 WeakPolarHBondContact CA-O 3.42Å
387M86.2Confident75.7Confident44 Ų4475.7 Ų75.722%0.21741%0.41CS..EExtended strand (participates in β ladder)trans-128.7134.6171.461.8175.770.300110.6I411 C664 V665 V667M387-I411 HydrophobicContact CE-CD1 3.89Å; M387-I411 HydrophobicContact SD-CD1 4.17Å; M387-C664 CarbonylContact O-C 3.54Å; M387-C664 VanDerWaalsContact O-CA 3.31Å; M387-C664 WeakPolarHBondContact O-CA 3.37Å; M387-C664 VanDerWaalsContact O-CB 3.26Å; M387-C664 WeakPolarHBondContact O-CB 3.44Å; M387-V665 HydrophobicContact CG-CB 3.59Å; M387-V665 HydrophobicContact CG-CG1 4.36Å; M387-V665 HydrophobicContact CG-CG2 4.34Å; M387-V665 PolarHBondContact N-O 2.77Å; M387-V665 PolarHBondContact O-N 3.37Å; M387-V665 HydrophobicContact SD-CB 4.09Å; M387-V665 HydrophobicContact SD-CG1 4.43Å; M387-V667 HydrophobicContact CE-CG2 3.97Å
388G82Confident77.7Confident28 Ų2869.1 Ų69.129%0.28939%0.389SS..  trans89167.3-179.300000115.1G395 H663 C664G388-G395 WeakPolarHBondContact CA-O 3.31Å; G388-H663 CarbonylContact C-O 3.53Å; G388-C664 WeakPolarHBondContact O-CB 3.48Å
389C78.4Confident79.5Confident64 Ų6467.8 Ų67.843%0.43238%0.376SS..  trans-157.9170.9179.4580000109.4G391 M396 F397 H663C389-G391 PolarHBondContact O-N 3.1Å; C389-M396 CarbonylContact O-C 3.59Å; C389-M396 VanDerWaalsContact O-CA 3.23Å; C389-M396 WeakPolarHBondContact O-CA 3.31Å; C389-M396 WeakPolarHBondContact O-CB 3.42Å; C389-M396 VanDerWaalsContact SG-CE 3.54Å; C389-F397 PolarHBondContact O-N 3.24Å; C389-H663 CarbonylContact C-O 3.57Å; C389-H663 WeakPolarHBondContact CA-O 3.42Å; C389-H663 PolarHBondContact N-O 3.05Å
390K80.6Confident81.2Confident145 Ų14564 Ų6463%0.6335%0.351SS*.BIsolated β-bridgetrans-61.8122.4179.5-171.7178.5-177.6176.70112M396 F397 H663K390-M396 WeakPolarHBondContact O-CE 3.41Å; K390-F397 WeakPolarHBondContact CA-O 3.49Å; K390-H663 HydrophobicContact CB-CB 3.98Å
391G73.9Confident82.2Confident21 Ų2163.4 Ų63.422%0.21635%0.347CS..SBendtrans160-169.1172.200000114.2C389 M396 F397 N418C389-G391 PolarHBondContact O-N 3.1Å; G391-M396 VanDerWaalsContact C-CB 3.47Å; G391-F397 PolarHBondContact N-O 2.7Å; G391-F397 CarbonylContact O-C 3.58Å; G391-N418 PolarHBondContact O-ND2 3.46Å
392A77.4Confident82.9Confident62 Ų6263.3 Ų63.351%0.51235%0.347SS..SBendtrans-118.2-4.3-173.800000114.4R420A392-R420 PolarHBondContact O-NH1 2.96Å; A392-R420 PolarHBondContact O-NH2 2.98Å
393L78.6Confident83.4Confident118 Ų11859.2 Ų59.262%0.61833%0.328SS*.SBendtrans-75.4163.6176-60174.4000111.2G395 M396 R420L393-G395 PolarHBondContact O-N 3.45Å; L393-M396 HydrophobicContact CB-CG 4.08Å; L393-M396 HydrophobicContact CB-SD 3.58Å; L393-M396 VanDerWaalsContact CB-SD 3.58Å; L393-M396 HydrophobicContact CD1-SD 4.04Å; L393-M396 HydrophobicContact CG-SD 3.91Å; L393-M396 WeakPolarHBondContact O-CB 3.35Å; L393-M396 PolarHBondContact O-N 3.36Å; L393-R420 PolarHBondContact O-NH2 3.4Å
394P79.8Confident83.9Confident77 Ų7754.6 Ų54.650%0.531%0.31SS..THydrogen-bonded Turntrans-54.5128.8172.7-25.835000111M396 P430P394-M396 VanDerWaalsContact C-N 3.34Å; P394-P430 HydrophobicContact CB-CB 4.13Å; P394-P430 HydrophobicContact CB-CG 3.74Å
395G79.5Confident84.2Confident19 Ų1953 Ų5320%0.19630%0.3CS..THydrogen-bonded Turntrans87.1-6.5-17500000115.4G388 L393G388-G395 WeakPolarHBondContact CA-O 3.31Å; L393-G395 PolarHBondContact O-N 3.45Å
396M85.6Confident84.7Confident44 Ų4447.7 Ų47.722%0.21728%0.277CS..  trans-99.5155.3172.1-52.2-179.588.700110.6C389 K390 G391 L393 P394 R420 Q422C389-M396 CarbonylContact O-C 3.59Å; C389-M396 VanDerWaalsContact O-CA 3.23Å; C389-M396 WeakPolarHBondContact O-CA 3.31Å; C389-M396 WeakPolarHBondContact O-CB 3.42Å; C389-M396 VanDerWaalsContact SG-CE 3.54Å; K390-M396 WeakPolarHBondContact O-CE 3.41Å; G391-M396 VanDerWaalsContact C-CB 3.47Å; L393-M396 HydrophobicContact CB-CG 4.08Å; L393-M396 HydrophobicContact CB-SD 3.58Å; L393-M396 VanDerWaalsContact CB-SD 3.58Å; L393-M396 HydrophobicContact CD1-SD 4.04Å; L393-M396 HydrophobicContact CG-SD 3.91Å; L393-M396 WeakPolarHBondContact O-CB 3.35Å; L393-M396 PolarHBondContact O-N 3.36Å; P394-M396 VanDerWaalsContact C-N 3.34Å; M396-R420 PolarHBondContact O-NH2 3.09Å; M396-Q422 PolarHBondContact O-NE2 2.97Å
397F82.1Confident84.8Confident1 Ų144 Ų440%0.00427%0.267CS..BIsolated β-bridgetrans-128.9149.3-176.9-57.1-65.9000112.2C389 K390 G391 P400 V413 D415 F424 H663 V665C389-F397 PolarHBondContact O-N 3.24Å; K390-F397 WeakPolarHBondContact CA-O 3.49Å; G391-F397 PolarHBondContact N-O 2.7Å; G391-F397 CarbonylContact O-C 3.58Å; F397-P400 HydrophobicContact CB-CB 4.16Å; F397-P400 HydrophobicContact CB-CG 3.97Å; F397-P400 HydrophobicContact CD1-CB 4.48Å; F397-P400 HydrophobicContact CG-CB 4.43Å; F397-V413 HydrophobicContact CD1-CG1 3.91Å; F397-V413 HydrophobicContact CE1-CB 3.77Å; F397-V413 HydrophobicContact CE1-CG1 3.63Å; F397-V413 HydrophobicContact CE1-CG2 4.07Å; F397-V413 HydrophobicContact CZ-CB 4.3Å; F397-V413 HydrophobicContact CZ-CG1 4.28Å; F397-V413 HydrophobicContact CZ-CG2 4.08Å; F397-D415 HydrophobicContact CD1-CB 4.5Å; F397-F424 AromaticContact CE1-CE2 3.8Å; F397-F424 HydrophobicContact CE1-CE2 3.8Å; F397-F424 AromaticContact CE1-CZ 3.84Å; F397-F424 HydrophobicContact CE1-CZ 3.84Å; F397-F424 HydrophobicContact CE2-CZ 4.48Å; F397-F424 AromaticContact CZ-CE2 3.52Å; F397-F424 HydrophobicContact CZ-CE2 3.52Å; F397-F424 AromaticContact CZ-CZ 3.44Å; F397-F424 HydrophobicContact CZ-CZ 3.44Å; F397-F424 VanDerWaalsContact CZ-CZ 3.44Å; F397-H663 WeakPolarHBondContact CD2-O 3.38Å; F397-H663 PolarHBondContact O-ND1 2.9Å; F397-V665 HydrophobicContact CE2-CG2 4.43Å
398N82.1Confident84.8Confident52 Ų5246.2 Ų46.228%0.27828%0.276SS..SBendtrans-138.9108.4172.4-175.421.5000109.7D415 G417 N418N398-D415 PolarHBondContact N-OD1 3.21Å; N398-G417 WeakPolarHBondContact O-CA 3.42Å; N398-G417 PolarHBondContact O-N 3.17Å; N398-N418 WeakPolarHBondContact CB-ND2 3.47Å; N398-N418 PolarHBondContact N-ND2 3.02Å
399L79.1Confident85.1Confident75 Ų7546.2 Ų46.239%0.39328%0.277SS..SBendtrans51.860.3-170.9-58.2173.6000112.6R416L399-R416 WeakPolarHBondContact O-CB 3.25Å; L399-R416 PolarHBondContact O-N 2.92Å
400P88.2Confident85.7Confident0 Ų043.6 Ų43.60%026%0.259CS..EExtended strand (participates in β ladder)trans-72137.717436-36.9000109.6F397 V413 A414 V645 L658F397-P400 HydrophobicContact CB-CB 4.16Å; F397-P400 HydrophobicContact CB-CG 3.97Å; F397-P400 HydrophobicContact CD1-CB 4.48Å; F397-P400 HydrophobicContact CG-CB 4.43Å; P400-V413 HydrophobicContact CB-CG1 3.84Å; P400-A414 CarbonylContact C-O 3.54Å; P400-A414 VanDerWaalsContact CA-O 3.28Å; P400-A414 WeakPolarHBondContact CA-O 3.34Å; P400-V645 WeakPolarHBondContact O-CG2 3.44Å; P400-L658 HydrophobicContact CB-CD1 3.77Å; P400-L658 HydrophobicContact CB-CD2 3.94Å; P400-L658 HydrophobicContact CB-CG 4.19Å; P400-L658 HydrophobicContact CG-CD1 3.79Å; P400-L658 HydrophobicContact CG-CD2 4.44Å; P400-L658 HydrophobicContact CG-CG 4.22Å
401V88.5Confident86.2Confident43 Ų4337.7 Ų37.726%0.26123%0.234SC..EExtended strand (participates in β ladder)trans-122.7-20.5-167.4-70.70000114.5A414 R416 P456 L457V401-A414 HydrophobicContact CG2-CB 3.94Å; V401-A414 PolarHBondContact N-O 2.94Å; V401-R416 HydrophobicContact CG1-CB 3.89Å; V401-R416 HydrophobicContact CG2-CB 3.9Å; V401-P456 WeakPolarHBondContact CG2-O 3.2Å; V401-L457 VanDerWaalsContact CG2-O 3.23Å; V401-L457 WeakPolarHBondContact CG2-O 3.37Å
402S94.5Very high87.2Confident15 Ų1536.7 Ų36.711%0.10522%0.223CC..EExtended strand (participates in β ladder)trans-152146.3-178.6-178.60000110.8V413 A414 L457 I459S402-V413 WeakPolarHBondContact O-CA 3.37Å; S402-A414 PolarHBondContact O-N 3.05Å; S402-L457 WeakPolarHBondContact CB-O 2.98Å; S402-I459 WeakPolarHBondContact OG-CG1 3.37Å; S402-I459 PolarHBondContact OG-N 3.2Å
403I95.9Very high88Confident11 Ų1133.8 Ų33.86%0.05620%0.199CC..EExtended strand (participates in β ladder)trans-133.1140.7178.3-173.8171.1000109I411 L412 V413 A648 L656 L658 V665I403-I411 HydrophobicContact CD1-CG2 3.9Å; I403-I411 HydrophobicContact CG1-CG2 4.02Å; I403-L412 VanDerWaalsContact CA-O 3.3Å; I403-L412 WeakPolarHBondContact CA-O 3.45Å; I403-V413 HydrophobicContact CD1-CG2 4.46Å; I403-V413 HydrophobicContact CG1-CG2 4.26Å; I403-A648 HydrophobicContact CG1-CB 4.46Å; I403-A648 HydrophobicContact CG2-CB 4.26Å; I403-L656 HydrophobicContact CD1-CB 3.87Å; I403-L656 HydrophobicContact CD1-CD1 4.28Å; I403-L658 HydrophobicContact CB-CB 4.1Å; I403-L658 HydrophobicContact CB-CD2 4.22Å; I403-L658 HydrophobicContact CG2-CB 3.87Å; I403-V665 HydrophobicContact CD1-CB 4.39Å; I403-V665 HydrophobicContact CD1-CG1 3.6Å; I403-V665 HydrophobicContact CD1-CG2 3.82Å
404C94.9Very high88.7Confident17 Ų1728.1 Ų28.112%0.11517%0.169CC..EExtended strand (participates in β ladder)trans-146.7163169.168.80000111.2L412 I459C404-L412 PolarHBondContact N-O 3.38Å; C404-L412 PolarHBondContact O-N 3.49Å; C404-I459 HydrophobicContact CB-CG1 4.43Å
405V93.3Very high89.1Confident34 Ų3424.5 Ų24.521%0.20615%0.146CC..EExtended strand (participates in β ladder)trans-117.9128.1-179.7178.20000108.9D410 A648 T650 L656V405-D410 CarbonylContact C-O 3.59Å; V405-D410 WeakPolarHBondContact CA-O 3.48Å; V405-A648 HydrophobicContact CG2-CB 3.87Å; V405-T650 HydrophobicContact CG2-CG2 4.4Å; V405-L656 HydrophobicContact CG2-CD1 3.66Å
406S92.1Very high89.2Confident2 Ų227.7 Ų27.71%0.01415%0.152CC..  trans-71.2159.4176.579.70000111.3Q408 G409 D410S406-Q408 PolarHBondContact O-N 3.38Å; S406-Q408 VanDerWaalsContact O-N 3.1Å; S406-Q408 PolarHBondContact OG-N 3.18Å; S406-Q408 PolarHBondContact OG-OE1 3.25Å; S406-G409 WeakPolarHBondContact O-CA 3.23Å; S406-G409 PolarHBondContact O-N 3.36Å; S406-G409 PolarHBondContact OG-N 3.17Å; S406-D410 PolarHBondContact N-O 3.25Å; S406-D410 VanDerWaalsContact OG-CB 3.3Å; S406-D410 WeakPolarHBondContact OG-CB 3.38Å; S406-D410 PolarHBondContact OG-N 2.92Å; S406-D410 PolarHBondContact OG-OD2 3.1Å
407P87.9Confident88.8Confident53 Ų5327.1 Ų27.134%0.34416%0.157SC..THydrogen-bonded Turntrans-56.3-24.6171.1-24.333000114G409 Q651P407-G409 VanDerWaalsContact C-N 3.3Å; P407-Q651 PolarHBondContact O-NE2 2.95Å
408Q87.4Confident88.7Confident89 Ų8928.9 Ų28.942%0.41617%0.167SC..THydrogen-bonded Turntrans-81.9-9.7175.6-59.581.19.400112.8S406 R426S406-Q408 PolarHBondContact O-N 3.38Å; S406-Q408 VanDerWaalsContact O-N 3.1Å; S406-Q408 PolarHBondContact OG-N 3.18Å; S406-Q408 PolarHBondContact OG-OE1 3.25Å; Q408-R426 PolarHBondContact O-NE 3.14Å; Q408-R426 PolarHBondContact O-NH2 3.04Å
409G87.9Confident88.9Confident29 Ų2928.8 Ų28.830%0.29917%0.169SC..  trans87.421-177.900000114.1S406 P407S406-G409 WeakPolarHBondContact O-CA 3.23Å; S406-G409 PolarHBondContact O-N 3.36Å; S406-G409 PolarHBondContact OG-N 3.17Å; P407-G409 VanDerWaalsContact C-N 3.3Å
410D90.3Very high89.3Confident9 Ų925.7 Ų25.75%0.04815%0.153CC..  trans-77.7141.7170.2-53.1-50.5000109.3V405 S406 L412 I423 F424 N425 M482V405-D410 CarbonylContact C-O 3.59Å; V405-D410 WeakPolarHBondContact CA-O 3.48Å; S406-D410 PolarHBondContact N-O 3.25Å; S406-D410 VanDerWaalsContact OG-CB 3.3Å; S406-D410 WeakPolarHBondContact OG-CB 3.38Å; S406-D410 PolarHBondContact OG-N 2.92Å; S406-D410 PolarHBondContact OG-OD2 3.1Å; D410-L412 HydrophobicContact CB-CD1 4.36Å; D410-I423 HydrophobicContact CB-CG2 4.23Å; D410-F424 WeakPolarHBondContact CA-O 2.9Å; D410-N425 WeakPolarHBondContact OD1-CA 3.21Å; D410-N425 PolarHBondContact OD1-ND2 2.89Å; D410-N425 PolarHBondContact OD1-OD1 3.5Å; D410-M482 HydrophobicContact CB-CE 4.3Å; D410-M482 WeakPolarHBondContact OD2-CE 3.4Å
411I92.1Very high89.4Confident21 Ų2125.7 Ų25.711%0.10815%0.153CC..EExtended strand (participates in β ladder)trans-99.1123.9178-56.5167.9000107.9M387 I403 V413 F424 L656M387-I411 HydrophobicContact CE-CD1 3.89Å; M387-I411 HydrophobicContact SD-CD1 4.17Å; I403-I411 HydrophobicContact CD1-CG2 3.9Å; I403-I411 HydrophobicContact CG1-CG2 4.02Å; I411-V413 HydrophobicContact CG2-CG2 4.29Å; I411-F424 HydrophobicContact CB-CB 4.23Å; I411-F424 PolarHBondContact N-O 3.42Å; I411-F424 PolarHBondContact O-N 3.3Å; I411-L656 HydrophobicContact CD1-CD1 3.7Å; I411-L656 HydrophobicContact CD1-CD2 4.45Å; I411-L656 HydrophobicContact CG1-CD1 3.78Å; I411-L656 HydrophobicContact CG2-CD1 4.16Å
412L94.3Very high89.5Confident0 Ų023.7 Ų23.70%014%0.14CC..EExtended strand (participates in β ladder)trans-108.9136.7176.3-64.782.2000109.1I403 C404 D410 Q422 I423 I459 V461 I467I403-L412 VanDerWaalsContact CA-O 3.3Å; I403-L412 WeakPolarHBondContact CA-O 3.45Å; C404-L412 PolarHBondContact N-O 3.38Å; C404-L412 PolarHBondContact O-N 3.49Å; D410-L412 HydrophobicContact CB-CD1 4.36Å; L412-Q422 CarbonylContact C-O 3.58Å; L412-Q422 VanDerWaalsContact CA-O 3.3Å; L412-Q422 WeakPolarHBondContact CA-O 3.42Å; L412-I423 HydrophobicContact CD2-CD1 4.43Å; L412-I423 HydrophobicContact CD2-CG1 4.09Å; L412-I423 HydrophobicContact CG-CB 4.47Å; L412-I423 HydrophobicContact CG-CG1 4.08Å; L412-I423 HydrophobicContact CG-CG2 4.17Å; L412-I459 VanDerWaalsContact C-CD1 3.46Å; L412-I459 HydrophobicContact CB-CD1 3.7Å; L412-I459 VanDerWaalsContact O-CD1 3.29Å; L412-I459 WeakPolarHBondContact O-CD1 3.37Å; L412-V461 HydrophobicContact CD1-CG2 3.9Å; L412-V461 HydrophobicContact CD2-CG2 3.7Å; L412-V461 HydrophobicContact CG-CG2 4.41Å; L412-I467 HydrophobicContact CD2-CD1 3.67Å; L412-I467 HydrophobicContact CD2-CG1 3.9Å; L412-I467 HydrophobicContact CD2-CG2 4.04Å
413V94.4Very high89.3Confident0 Ų023.1 Ų23.10%014%0.136CC..EExtended strand (participates in β ladder)trans-129.9124.7178.1-178.40000109.6F397 P400 S402 I403 I411 V421 Q422 F424 L658 V665F397-V413 HydrophobicContact CD1-CG1 3.91Å; F397-V413 HydrophobicContact CE1-CB 3.77Å; F397-V413 HydrophobicContact CE1-CG1 3.63Å; F397-V413 HydrophobicContact CE1-CG2 4.07Å; F397-V413 HydrophobicContact CZ-CB 4.3Å; F397-V413 HydrophobicContact CZ-CG1 4.28Å; F397-V413 HydrophobicContact CZ-CG2 4.08Å; P400-V413 HydrophobicContact CB-CG1 3.84Å; S402-V413 WeakPolarHBondContact O-CA 3.37Å; I403-V413 HydrophobicContact CD1-CG2 4.46Å; I403-V413 HydrophobicContact CG1-CG2 4.26Å; I411-V413 HydrophobicContact CG2-CG2 4.29Å; V413-V421 WeakPolarHBondContact O-CA 3.48Å; V413-Q422 PolarHBondContact N-O 3.11Å; V413-Q422 PolarHBondContact O-N 3.34Å; V413-F424 HydrophobicContact CG2-CE2 4.2Å; V413-L658 HydrophobicContact CG1-CD1 4.03Å; V413-L658 HydrophobicContact CG1-CD2 4.3Å; V413-V665 HydrophobicContact CG2-CG2 4.06Å
414A92.6Very high88.8Confident0 Ų024 Ų240%014%0.139CC..EExtended strand (participates in β ladder)trans-81.1112.4170.200000109.3P400 V401 S402 P456 I459P400-A414 CarbonylContact C-O 3.54Å; P400-A414 VanDerWaalsContact CA-O 3.28Å; P400-A414 WeakPolarHBondContact CA-O 3.34Å; V401-A414 HydrophobicContact CG2-CB 3.94Å; V401-A414 PolarHBondContact N-O 2.94Å; S402-A414 PolarHBondContact O-N 3.05Å; A414-P456 HydrophobicContact CB-CB 4.03Å; A414-P456 HydrophobicContact CB-CG 4.28Å; A414-I459 HydrophobicContact CB-CD1 4.24Å; A414-I459 HydrophobicContact CB-CG1 4.24Å; A414-I459 HydrophobicContact CB-CG2 3.92Å
415D87.6Confident88.1Confident0 Ų026.2 Ų26.20%015%0.15CC..EExtended strand (participates in β ladder)trans-108.784.1-173.7-172.96.9000108.7F397 N398 G417 N418 C419 R420 Q422F397-D415 HydrophobicContact CD1-CB 4.5Å; N398-D415 PolarHBondContact N-OD1 3.21Å; D415-G417 PolarHBondContact O-N 2.91Å; D415-N418 CarbonylContact O-C 3.57Å; D415-N418 PolarHBondContact O-N 3.38Å; D415-N418 PolarHBondContact OD1-ND2 2.75Å; D415-N418 WeakPolarHBondContact OD2-CB 3.44Å; D415-N418 PolarHBondContact OD2-ND2 3.01Å; D415-C419 PolarHBondContact O-N 3.44Å; D415-R420 WeakPolarHBondContact CA-O 3.47Å; D415-R420 HydrophobicContact CB-CG 3.87Å; D415-R420 WeakPolarHBondContact CB-O 3.07Å; D415-R420 PolarHBondContact N-O 3.41Å; D415-R420 PolarHBondContact O-N 3.37Å; D415-R420 VanDerWaalsContact O-N 3.16Å; D415-R420 IonicContact OD2-CZ 3.41Å; D415-R420 IonicContact OD2-NE 2.9Å; D415-R420 PolarHBondContact OD2-NE 3.49Å; D415-R420 IonicContact OD2-NH2 2.98Å; D415-R420 PolarHBondContact OD2-NH2 3.12Å; D415-Q422 PolarHBondContact OD2-NE2 3.25Å
416R83.4Confident86.8Confident87 Ų8733.2 Ų33.233%0.32817%0.173SC..THydrogen-bonded Turntrans-63.4-43.7-167.9-179-178.7172.6-91.4-0.5111.8L399 V401 N418 C419 I455L399-R416 WeakPolarHBondContact O-CB 3.25Å; L399-R416 PolarHBondContact O-N 2.92Å; V401-R416 HydrophobicContact CG1-CB 3.89Å; V401-R416 HydrophobicContact CG2-CB 3.9Å; R416-N418 PolarHBondContact O-N 3.18Å; R416-C419 PolarHBondContact O-N 3.37Å; R416-I455 HydrophobicContact CG-CG2 3.83Å
417G76.3Confident85.2Confident31 Ų3142.3 Ų42.332%0.3221%0.212SC..THydrogen-bonded Turntrans-66-27.6-178.700000113.1N398 D415N398-G417 WeakPolarHBondContact O-CA 3.42Å; N398-G417 PolarHBondContact O-N 3.17Å; D415-G417 PolarHBondContact O-N 2.91Å
418N79.8Confident83.6Confident39 Ų3942.3 Ų42.321%0.20922%0.222CC..THydrogen-bonded Turntrans-95.54.1172.8-67.2-35.6000113.4G391 N398 D415 R416 R420G391-N418 PolarHBondContact O-ND2 3.46Å; N398-N418 WeakPolarHBondContact CB-ND2 3.47Å; N398-N418 PolarHBondContact N-ND2 3.02Å; D415-N418 CarbonylContact O-C 3.57Å; D415-N418 PolarHBondContact O-N 3.38Å; D415-N418 PolarHBondContact OD1-ND2 2.75Å; D415-N418 WeakPolarHBondContact OD2-CB 3.44Å; D415-N418 PolarHBondContact OD2-ND2 3.01Å; R416-N418 PolarHBondContact O-N 3.18Å; N418-R420 VanDerWaalsContact C-N 3.27Å; N418-R420 HydrophobicContact CB-CG 3.91Å; N418-R420 PolarHBondContact ND2-NH2 3.25Å; N418-R420 PolarHBondContact O-N 2.99Å
419C85.9Confident82.2Confident50 Ų5043 Ų4334%0.33823%0.232SC..THydrogen-bonded Turntrans51.742.6179.2-59.70000113.3D415 R416 L454D415-C419 PolarHBondContact O-N 3.44Å; R416-C419 PolarHBondContact O-N 3.37Å; C419-L454 WeakPolarHBondContact CB-O 3.48Å
420R87Confident81.3Confident10 Ų1043.1 Ų43.14%0.03823%0.228CC..EExtended strand (participates in β ladder)trans-143.9161.9-175.370-179.5178.7-171.3-5.6113A392 L393 M396 D415 N418 Q422 E432 I433 R434 P456A392-R420 PolarHBondContact O-NH1 2.96Å; A392-R420 PolarHBondContact O-NH2 2.98Å; L393-R420 PolarHBondContact O-NH2 3.4Å; M396-R420 PolarHBondContact O-NH2 3.09Å; D415-R420 WeakPolarHBondContact CA-O 3.47Å; D415-R420 HydrophobicContact CB-CG 3.87Å; D415-R420 WeakPolarHBondContact CB-O 3.07Å; D415-R420 PolarHBondContact N-O 3.41Å; D415-R420 PolarHBondContact O-N 3.37Å; D415-R420 VanDerWaalsContact O-N 3.16Å; D415-R420 IonicContact OD2-CZ 3.41Å; D415-R420 IonicContact OD2-NE 2.9Å; D415-R420 PolarHBondContact OD2-NE 3.49Å; D415-R420 IonicContact OD2-NH2 2.98Å; D415-R420 PolarHBondContact OD2-NH2 3.12Å; N418-R420 VanDerWaalsContact C-N 3.27Å; N418-R420 HydrophobicContact CB-CG 3.91Å; N418-R420 PolarHBondContact ND2-NH2 3.25Å; N418-R420 PolarHBondContact O-N 2.99Å; R420-Q422 HydrophobicContact CG-CG 4.3Å; R420-Q422 VanDerWaalsContact NH2-NE2 3.11Å; R420-E432 IonicContact CZ-OE1 2.66Å; R420-E432 IonicContact NH1-OE1 3.68Å; R420-E432 PolarHBondContact NH1-OE1 3.06Å; R420-E432 IonicContact NH1-OE2 3.71Å; R420-I433 CarbonylContact C-O 3.58Å; R420-I433 VanDerWaalsContact CA-O 3.25Å; R420-I433 WeakPolarHBondContact CA-O 3.19Å; R420-I433 WeakPolarHBondContact CB-O 3.3Å; R420-R434 HydrophobicContact CB-CB 3.94Å; R420-P456 WeakPolarHBondContact O-CG 3.36Å
421V91.5Very high80.8Confident0 Ų048.5 Ų48.50%025%0.247CC..EExtended strand (participates in β ladder)trans-112.7125.8164.3-179.30000108.2V413 E432 I433 L454 P456 I459 V469V413-V421 WeakPolarHBondContact O-CA 3.48Å; V421-E432 WeakPolarHBondContact O-CA 3.25Å; V421-I433 HydrophobicContact CB-CB 4.26Å; V421-I433 PolarHBondContact N-O 3.2Å; V421-I433 PolarHBondContact O-N 3.4Å; V421-L454 HydrophobicContact CG2-CD2 4.42Å; V421-P456 HydrophobicContact CG2-CB 3.99Å; V421-P456 HydrophobicContact CG2-CG 4.24Å; V421-I459 HydrophobicContact CG1-CG2 4.42Å; V421-I459 HydrophobicContact CG2-CG2 4.14Å; V421-V469 HydrophobicContact CG2-CG1 4.34Å; V421-V469 HydrophobicContact CG2-CG2 4.37Å
422Q90.4Very high80.3Confident0 Ų049.6 Ų49.60%025%0.252CS..EExtended strand (participates in β ladder)trans-101.1134.2176.2-69.8-171.575.900110.6M396 L412 V413 D415 R420 F424 R431 E432M396-Q422 PolarHBondContact O-NE2 2.97Å; L412-Q422 CarbonylContact C-O 3.58Å; L412-Q422 VanDerWaalsContact CA-O 3.3Å; L412-Q422 WeakPolarHBondContact CA-O 3.42Å; V413-Q422 PolarHBondContact N-O 3.11Å; V413-Q422 PolarHBondContact O-N 3.34Å; D415-Q422 PolarHBondContact OD2-NE2 3.25Å; R420-Q422 HydrophobicContact CG-CG 4.3Å; R420-Q422 VanDerWaalsContact NH2-NE2 3.11Å; Q422-F424 HydrophobicContact CB-CE2 3.73Å; Q422-F424 HydrophobicContact CB-CZ 4.12Å; Q422-R431 CarbonylContact C-O 3.57Å; Q422-R431 WeakPolarHBondContact CA-O 3.45Å; Q422-E432 HydrophobicContact CG-CG 4.32Å
423I90.8Very high79.7Confident4 Ų450 Ų502%0.02125%0.254CS..EExtended strand (participates in β ladder)trans-116.6110.4-179.2-50.1174.5000108.4D410 L412 P430 R431 I433 I467 M482D410-I423 HydrophobicContact CB-CG2 4.23Å; L412-I423 HydrophobicContact CD2-CD1 4.43Å; L412-I423 HydrophobicContact CD2-CG1 4.09Å; L412-I423 HydrophobicContact CG-CB 4.47Å; L412-I423 HydrophobicContact CG-CG1 4.08Å; L412-I423 HydrophobicContact CG-CG2 4.17Å; I423-P430 CarbonylContact O-C 3.54Å; I423-P430 WeakPolarHBondContact O-CA 3.34Å; I423-R431 HydrophobicContact CB-CB 4.28Å; I423-R431 PolarHBondContact N-O 2.98Å; I423-R431 PolarHBondContact O-N 3.49Å; I423-I433 HydrophobicContact CD1-CD1 4.1Å; I423-I433 HydrophobicContact CD1-CG1 4.34Å; I423-I467 HydrophobicContact CD1-CD1 3.72Å; I423-M482 HydrophobicContact CG2-CE 4.36Å
424F85.7Confident78.8Confident29 Ų2958.2 Ų58.213%0.12729%0.285CS..EExtended strand (participates in β ladder)trans-94.3104.3177.4-61.3-90.4000109.6F397 D410 I411 V413 Q422 P430F397-F424 AromaticContact CE1-CE2 3.8Å; F397-F424 HydrophobicContact CE1-CE2 3.8Å; F397-F424 AromaticContact CE1-CZ 3.84Å; F397-F424 HydrophobicContact CE1-CZ 3.84Å; F397-F424 HydrophobicContact CE2-CZ 4.48Å; F397-F424 AromaticContact CZ-CE2 3.52Å; F397-F424 HydrophobicContact CZ-CE2 3.52Å; F397-F424 AromaticContact CZ-CZ 3.44Å; F397-F424 HydrophobicContact CZ-CZ 3.44Å; F397-F424 VanDerWaalsContact CZ-CZ 3.44Å; D410-F424 WeakPolarHBondContact CA-O 2.9Å; I411-F424 HydrophobicContact CB-CB 4.23Å; I411-F424 PolarHBondContact N-O 3.42Å; I411-F424 PolarHBondContact O-N 3.3Å; V413-F424 HydrophobicContact CG2-CE2 4.2Å; Q422-F424 HydrophobicContact CB-CE2 3.73Å; Q422-F424 HydrophobicContact CB-CZ 4.12Å; F424-P430 HydrophobicContact CD1-CB 4.21Å; F424-P430 HydrophobicContact CD1-CG 4.18Å; F424-P430 HydrophobicContact CE1-CB 3.94Å; F424-P430 HydrophobicContact CE1-CG 3.81Å; F424-P430 HydrophobicContact CZ-CB 4.4Å
425N79.3Confident77.4Confident64 Ų6464.5 Ų64.534%0.34231%0.309SS..  trans-82.9165.9176.5-150.4-51.9000110.6D410 K427 G428D410-N425 WeakPolarHBondContact OD1-CA 3.21Å; D410-N425 PolarHBondContact OD1-ND2 2.89Å; D410-N425 PolarHBondContact OD1-OD1 3.5Å; N425-K427 PolarHBondContact O-N 3.3Å; N425-G428 PolarHBondContact O-N 3.48Å
426R66.8Low75.8Confident181 Ų18169.8 Ų69.868%0.68334%0.337SS*.THydrogen-bonded Turntrans-55.5-21.1-179.1-65.3-175.6-176.4-174.40.3114.5Q408 G428Q408-R426 PolarHBondContact O-NE 3.14Å; Q408-R426 PolarHBondContact O-NH2 3.04Å; R426-G428 VanDerWaalsContact C-N 3.34Å
427K57.1Low73.8Confident192 Ų19269.9 Ų69.984%0.83536%0.356SS*.THydrogen-bonded Turntrans-82.8-5177.7-62.2-177.9-180-179.80114N425 V429N425-K427 PolarHBondContact O-N 3.3Å; K427-V429 VanDerWaalsContact C-N 3.29Å; K427-V429 PolarHBondContact O-N 2.99Å
428G54.6Low72.2Confident54 Ų5473.5 Ų73.556%0.55738%0.377SS*.SBendtrans79.3-1.9176.600000115.9N425 R426 P430N425-G428 PolarHBondContact O-N 3.48Å; R426-G428 VanDerWaalsContact C-N 3.34Å; G428-P430 WeakPolarHBondContact O-CD 3.41Å
429V59.5Low70.6Confident104 Ų10475.5 Ų75.563%0.6339%0.387SS*.PPolyproline II helixtrans-85.1117.3175.2-177.40000109.2K427K427-V429 VanDerWaalsContact C-N 3.29Å; K427-V429 PolarHBondContact O-N 2.99Å
430P67.2Low68.4Low31 Ų3179.5 Ų79.520%0.20141%0.405CS..EExtended strand (participates in β ladder)trans-72.3129.4177.2-6.922.7000109.8P394 I423 F424 G428P394-P430 HydrophobicContact CB-CB 4.13Å; P394-P430 HydrophobicContact CB-CG 3.74Å; I423-P430 CarbonylContact O-C 3.54Å; I423-P430 WeakPolarHBondContact O-CA 3.34Å; F424-P430 HydrophobicContact CD1-CB 4.21Å; F424-P430 HydrophobicContact CD1-CG 4.18Å; F424-P430 HydrophobicContact CE1-CB 3.94Å; F424-P430 HydrophobicContact CE1-CG 3.81Å; F424-P430 HydrophobicContact CZ-CB 4.4Å; G428-P430 WeakPolarHBondContact O-CD 3.41Å
431R80.8Confident66.2Low121 Ų12183 Ų8346%0.45742%0.424SS..EExtended strand (participates in β ladder)trans-93.3152.5161.4-65.4-178.4176.2-166.8-3.3109Q422 I423 D483Q422-R431 CarbonylContact C-O 3.57Å; Q422-R431 WeakPolarHBondContact CA-O 3.45Å; I423-R431 HydrophobicContact CB-CB 4.28Å; I423-R431 PolarHBondContact N-O 2.98Å; I423-R431 PolarHBondContact O-N 3.49Å; R431-D483 IonicContact CZ-OD1 3.55Å; R431-D483 IonicContact NH1-OD1 3.06Å; R431-D483 PolarHBondContact NH1-OD1 3.34Å
432E82.3Confident63.9Low44 Ų4490.9 Ų90.921%0.20646%0.459CS..EExtended strand (participates in β ladder)trans-126.5132.3-177.8-56.2-172.6163.900111.2R420 V421 Q422 R434R420-E432 IonicContact CZ-OE1 2.66Å; R420-E432 IonicContact NH1-OE1 3.68Å; R420-E432 PolarHBondContact NH1-OE1 3.06Å; R420-E432 IonicContact NH1-OE2 3.71Å; V421-E432 WeakPolarHBondContact O-CA 3.25Å; Q422-E432 HydrophobicContact CG-CG 4.32Å; E432-R434 WeakPolarHBondContact OE2-CD 3.5Å; E432-R434 IonicContact OE2-CZ 3.5Å; E432-R434 IonicContact OE2-NE 2.82Å; E432-R434 IonicContact OE2-NH1 3.49Å; E432-R434 PolarHBondContact OE2-NH1 2.84Å
433I81Confident61.6Low10 Ų1094.6 Ų94.65%0.05148%0.481CS..EExtended strand (participates in β ladder)trans-99.7114.2161.7-56.4174.4000105.9R420 V421 I423 L454 I467 Y480R420-I433 CarbonylContact C-O 3.58Å; R420-I433 VanDerWaalsContact CA-O 3.25Å; R420-I433 WeakPolarHBondContact CA-O 3.19Å; R420-I433 WeakPolarHBondContact CB-O 3.3Å; V421-I433 HydrophobicContact CB-CB 4.26Å; V421-I433 PolarHBondContact N-O 3.2Å; V421-I433 PolarHBondContact O-N 3.4Å; I423-I433 HydrophobicContact CD1-CD1 4.1Å; I423-I433 HydrophobicContact CD1-CG1 4.34Å; I433-L454 HydrophobicContact CG2-CD2 4.26Å; I433-I467 HydrophobicContact CD1-CD1 3.81Å; I433-Y480 HydrophobicContact CD1-CG 4.14Å; I433-Y480 HydrophobicContact CG2-CD1 3.87Å; I433-Y480 HydrophobicContact CG2-CD2 4.45Å; I433-Y480 HydrophobicContact CG2-CE1 3.8Å; I433-Y480 HydrophobicContact CG2-CE2 4.38Å; I433-Y480 HydrophobicContact CG2-CG 4.2Å
434R74.6Confident59.2Low171 Ų17196.3 Ų96.365%0.64549%0.49SS*.EExtended strand (participates in β ladder)trans-145.9163.9-174.567.1-176.4-177.3-171.97.5111.7R420 E432R420-R434 HydrophobicContact CB-CB 3.94Å; E432-R434 WeakPolarHBondContact OE2-CD 3.5Å; E432-R434 IonicContact OE2-CZ 3.5Å; E432-R434 IonicContact OE2-NE 2.82Å; E432-R434 IonicContact OE2-NH1 3.49Å; E432-R434 PolarHBondContact OE2-NH1 2.84Å
435R64.7Low56.9Low133 Ų13399.2 Ų99.250%0.50251%0.514SS..  trans-54.3135.9171.2-177.2179178.5-177.8-0.6111.1N453R435-N453 PolarHBondContact NE-OD1 2.89Å; R435-N453 VanDerWaalsContact NE-OD1 3.12Å
436N52.5Low54.9Low110 Ų110104.5 Ų104.559%0.58854%0.535SS*.  trans-89.7107.1166-158.5-4.5000108.7S438N436-S438 VanDerWaalsContact C-N 3.27Å; N436-S438 PolarHBondContact O-N 3.1Å
437A42.6Very low53.3Low89 Ų89103.7 Ų103.774%0.73654%0.536SS*.THydrogen-bonded Turntrans-79.3-2.8-172.500000114.5
438S42.5Very low52.2Low107 Ų10797.8 Ų97.875%0.74853%0.53SS*.THydrogen-bonded Turntrans-93.65.9-167.8-163.20000115.7N436N436-S438 VanDerWaalsContact C-N 3.27Å; N436-S438 PolarHBondContact O-N 3.1Å
439I45.3Very low51.3Low82 Ų8297 Ų9742%0.42152%0.518SS..SBendtrans-128.2119.7-178.7-52.8174000109N441 L444I439-N441 PolarHBondContact O-N 3.32Å; I439-L444 HydrophobicContact CB-CD1 4.24Å; I439-L444 HydrophobicContact CG2-CD1 3.59Å; I439-L444 HydrophobicContact CG2-CG 3.99Å
440D40.4Very low50.3Low134 Ų13497.9 Ų97.972%0.71752%0.52SS*.  trans-63.3125178.7-77.3-40.1000111.2F442 V443D440-F442 PolarHBondContact O-N 3.46Å; D440-V443 PolarHBondContact O-N 3.17Å
441N41.3Very low49.2Very low82 Ų82101.1 Ų101.144%0.43953%0.534SS..Hα-helixtrans-55.7-13.8-179.8-79.9-20.4000114.6I439 S445I439-N441 PolarHBondContact O-N 3.32Å; N441-S445 PolarHBondContact O-OG 2.95Å; N441-S445 VanDerWaalsContact O-OG 3.1Å
442F43.1Very low47.9Very low166 Ų16696.5 Ų96.573%0.72852%0.52SS*.Hα-helixtrans-73.5-33.9179.1-169.5-102.4000112.8D440 S445D440-F442 PolarHBondContact O-N 3.46Å; F442-S445 PolarHBondContact O-OG 3.22Å
443V40.8Very low47.1Very low79 Ų7995.3 Ų95.348%0.47952%0.515SS..Hα-helixtrans-82-37.3-175.3-177.50000111.5D440 F446 F447D440-V443 PolarHBondContact O-N 3.17Å; V443-F446 PolarHBondContact O-N 3.38Å; V443-F447 HydrophobicContact CG1-CD2 4.09Å; V443-F447 HydrophobicContact CG1-CE2 3.93Å; V443-F447 VanDerWaalsContact O-CD2 3.25Å; V443-F447 WeakPolarHBondContact O-CD2 3.26Å
444L41Very low46.9Very low39 Ų3995.1 Ų95.120%0.20451%0.514CS..Hα-helixtrans-76.3-30.9-175.5-72.7168.8000114.1I439 F446 F447 G448 A449 L451I439-L444 HydrophobicContact CB-CD1 4.24Å; I439-L444 HydrophobicContact CG2-CD1 3.59Å; I439-L444 HydrophobicContact CG2-CG 3.99Å; L444-F446 PolarHBondContact O-N 2.94Å; L444-F447 PolarHBondContact O-N 3.24Å; L444-G448 PolarHBondContact O-N 3.33Å; L444-A449 HydrophobicContact CD2-CB 3.84Å; L444-A449 PolarHBondContact O-N 3.4Å; L444-L451 HydrophobicContact CD1-CB 4.31Å
445S37.4Very low47.3Very low90 Ų9089 Ų8963%0.62949%0.494SS*.THydrogen-bonded Turntrans-65.4-23.417353.90000112.8N441 F442N441-S445 PolarHBondContact O-OG 2.95Å; N441-S445 VanDerWaalsContact O-OG 3.1Å; F442-S445 PolarHBondContact O-OG 3.22Å
446F37.6Very low48.5Very low176 Ų17682.6 Ų82.677%0.77247%0.47SS*.THydrogen-bonded Turntrans-81.8-21.4175.7-136.6-93000113.3V443 L444V443-F446 PolarHBondContact O-N 3.38Å; L444-F446 PolarHBondContact O-N 2.94Å
447F32.3Very low50.3Low163 Ų16378 Ų7872%0.71545%0.445SS*.THydrogen-bonded Turntrans-103.45.5-179.9-74.1-69.1000114.3V443 L444 A449V443-F447 HydrophobicContact CG1-CD2 4.09Å; V443-F447 HydrophobicContact CG1-CE2 3.93Å; V443-F447 VanDerWaalsContact O-CD2 3.25Å; V443-F447 WeakPolarHBondContact O-CD2 3.26Å; L444-F447 PolarHBondContact O-N 3.24Å; F447-A449 PolarHBondContact O-N 3.41Å
448G34.3Very low52.7Low68 Ų6874.5 Ų74.570%0.70142%0.415SS*.THydrogen-bonded Turntrans64.119.1-179.100000113.9L444 D450L444-G448 PolarHBondContact O-N 3.33Å; G448-D450 PolarHBondContact O-N 2.96Å
449A36Very low55.2Low38 Ų3869.7 Ų69.731%0.31438%0.381SS..  trans-95.689.9177.300000109.1L444 F447 L451L444-A449 HydrophobicContact CD2-CB 3.84Å; L444-A449 PolarHBondContact O-N 3.4Å; F447-A449 PolarHBondContact O-N 3.41Å; A449-L451 PolarHBondContact O-N 3.4Å
450D39.5Very low57.7Low123 Ų12366.1 Ų66.166%0.65836%0.364SS*.  trans-66.681.4169.4-74.6-32.2000109.5G448G448-D450 PolarHBondContact O-N 2.96Å
451L44Very low60.3Low98 Ų9860.6 Ų60.651%0.51334%0.335SS..PPolyproline II helixtrans-84.2125.8161.1-108.686.8000108.9L444 A449L444-L451 HydrophobicContact CD1-CB 4.31Å; A449-L451 PolarHBondContact O-N 3.4Å
452P52.1Low62.9Low25 Ų2556.7 Ų56.716%0.16231%0.314CS..PPolyproline II helixtrans-92.3126.5-155.818.4-5.3000112.4L454 K478 Y486P452-L454 PolarHBondContact O-N 3.37Å; P452-K478 HydrophobicContact CB-CD 3.37Å; P452-K478 HydrophobicContact CG-CD 3.82Å; P452-Y486 HydrophobicContact CG-CD2 3.91Å; P452-Y486 HydrophobicContact CG-CE2 3.92Å
453N66.5Low65.2Low19 Ų1951.9 Ų51.910%0.10230%0.299CS..PPolyproline II helixtrans-57.1135148.8-65.2-49000107.1R435 Y473 K478R435-N453 PolarHBondContact NE-OD1 2.89Å; R435-N453 VanDerWaalsContact NE-OD1 3.12Å; N453-Y473 HydrophobicContact CB-CD1 3.42Å; N453-Y473 VanDerWaalsContact CB-CD1 3.42Å; N453-Y473 HydrophobicContact CB-CD2 4.01Å; N453-Y473 HydrophobicContact CB-CE1 3.43Å; N453-Y473 VanDerWaalsContact CB-CE1 3.43Å; N453-Y473 HydrophobicContact CB-CE2 4Å; N453-Y473 HydrophobicContact CB-CG 3.72Å; N453-Y473 VanDerWaalsContact ND2-CE1 3.25Å; N453-Y473 WeakPolarHBondContact ND2-CE1 3.37Å; N453-Y473 PolarHBondContact ND2-OH 3.4Å; N453-Y473 VanDerWaalsContact ND2-OH 3.1Å; N453-K478 PolarHBondContact O-NZ 2.86Å
454L76.6Confident67.6Low6 Ų652.4 Ų52.43%0.03130%0.296CS..  trans-126.7118.3-174-177.668.6000110.7C419 V421 I433 P452 V469 D471 K478C419-L454 WeakPolarHBondContact CB-O 3.48Å; V421-L454 HydrophobicContact CG2-CD2 4.42Å; I433-L454 HydrophobicContact CG2-CD2 4.26Å; P452-L454 PolarHBondContact O-N 3.37Å; L454-V469 HydrophobicContact CD1-CG1 4Å; L454-D471 WeakPolarHBondContact CA-OD2 3.49Å; L454-D471 HydrophobicContact CD1-CB 4.23Å; L454-K478 HydrophobicContact CD1-CD 4.1Å
455I83.6Confident69.9Low41 Ų4150.6 Ų50.621%0.2129%0.288CS..  trans-119.690.3166.8-61.8175.7000107.2R416 D471 N472 Y473R416-I455 HydrophobicContact CG-CG2 3.83Å; I455-D471 PolarHBondContact N-OD1 3.04Å; I455-D471 WeakPolarHBondContact O-CA 3.49Å; I455-N472 HydrophobicContact CB-CB 4.4Å; I455-N472 HydrophobicContact CG2-CB 4.12Å; I455-N472 PolarHBondContact O-N 3.48Å; I455-Y473 HydrophobicContact CD1-CD2 3.91Å; I455-Y473 HydrophobicContact CD1-CG 4.44Å; I455-Y473 HydrophobicContact CG1-CD2 4.46Å
456P89.4Confident72.6Confident0 Ų046.6 Ų46.60%026%0.259CS..EExtended strand (participates in β ladder)trans-72.8135.6-170.131.3-34.1000111.2V401 A414 R420 V421 V469 T470V401-P456 WeakPolarHBondContact CG2-O 3.2Å; A414-P456 HydrophobicContact CB-CB 4.03Å; A414-P456 HydrophobicContact CB-CG 4.28Å; R420-P456 WeakPolarHBondContact O-CG 3.36Å; V421-P456 HydrophobicContact CG2-CB 3.99Å; V421-P456 HydrophobicContact CG2-CG 4.24Å; P456-V469 HydrophobicContact CB-CG1 3.6Å; P456-T470 WeakPolarHBondContact CA-O 2.99Å
457L89.5Confident75.3Confident13 Ų1338.2 Ų38.27%0.06822%0.222CC..EExtended strand (participates in β ladder)trans-105.6-55.3173.7-68.5-179000112.1V401 S402 T470 N472 W498V401-L457 VanDerWaalsContact CG2-O 3.23Å; V401-L457 WeakPolarHBondContact CG2-O 3.37Å; S402-L457 WeakPolarHBondContact CB-O 2.98Å; L457-T470 PolarHBondContact N-O 3.5Å; L457-N472 HydrophobicContact CD1-CB 3.8Å; L457-N472 HydrophobicContact CD2-CB 4.02Å; L457-N472 HydrophobicContact CG-CB 3.8Å; L457-W498 HydrophobicContact CD1-CD2 4.32Å; L457-W498 HydrophobicContact CD1-CE3 4.28Å
458S93.8Very high78.3Confident16 Ų1630.4 Ų30.411%0.11219%0.188CC..EExtended strand (participates in β ladder)trans-135.3148.3-177.7-172.80000110V469 T470 W498 I500S458-V469 WeakPolarHBondContact O-CA 2.93Å; S458-T470 WeakPolarHBondContact CB-OG1 3.33Å; S458-T470 PolarHBondContact N-OG1 3.26Å; S458-T470 PolarHBondContact O-N 3.23Å; S458-T470 PolarHBondContact O-OG1 3.19Å; S458-W498 WeakPolarHBondContact CB-O 3.45Å; S458-I500 VanDerWaalsContact C-CG2 3.48Å; S458-I500 WeakPolarHBondContact O-CG2 3.4Å; S458-I500 PolarHBondContact OG-N 3.23Å
459I95.8Very high81.1Confident6 Ų627.2 Ų27.23%0.03116%0.155CC..EExtended strand (participates in β ladder)trans-131.3139.3-17650.4168.6000111.2S402 C404 L412 A414 V421 G468 V469S402-I459 WeakPolarHBondContact OG-CG1 3.37Å; S402-I459 PolarHBondContact OG-N 3.2Å; C404-I459 HydrophobicContact CB-CG1 4.43Å; L412-I459 VanDerWaalsContact C-CD1 3.46Å; L412-I459 HydrophobicContact CB-CD1 3.7Å; L412-I459 VanDerWaalsContact O-CD1 3.29Å; L412-I459 WeakPolarHBondContact O-CD1 3.37Å; A414-I459 HydrophobicContact CB-CD1 4.24Å; A414-I459 HydrophobicContact CB-CG1 4.24Å; A414-I459 HydrophobicContact CB-CG2 3.92Å; V421-I459 HydrophobicContact CG1-CG2 4.42Å; V421-I459 HydrophobicContact CG2-CG2 4.14Å; I459-G468 WeakPolarHBondContact CA-O 3.12Å; I459-V469 HydrophobicContact CG2-CB 4.43Å; I459-V469 HydrophobicContact CG2-CG1 4.01Å; I459-V469 HydrophobicContact CG2-CG2 4.07Å
460A96.3Very high83.9Confident6 Ų625.4 Ų25.45%0.0514%0.14CC..EExtended strand (participates in β ladder)trans-139.9150.4174.100000110.6I467 G468 I500 A502 F508A460-I467 CarbonylContact O-C 3.54Å; A460-I467 WeakPolarHBondContact O-CA 3.42Å; A460-G468 PolarHBondContact N-O 3.47Å; A460-G468 PolarHBondContact O-N 3.04Å; A460-I500 HydrophobicContact CB-CG1 4.15Å; A460-I500 HydrophobicContact CB-CG2 4.04Å; A460-A502 HydrophobicContact CB-CB 4.24Å; A460-F508 HydrophobicContact CB-CD1 4.22Å; A460-F508 HydrophobicContact CB-CE1 4.19Å
461V95.6Very high86.2Confident18 Ų1819.5 Ų19.511%0.10911%0.109CC..EExtended strand (participates in β ladder)trans-122.8125178.6-176.10000109.6L412 L466 I467 M482 A502L412-V461 HydrophobicContact CD1-CG2 3.9Å; L412-V461 HydrophobicContact CD2-CG2 3.7Å; L412-V461 HydrophobicContact CG-CG2 4.41Å; V461-L466 CarbonylContact C-O 3.52Å; V461-L466 VanDerWaalsContact CA-O 3.3Å; V461-L466 WeakPolarHBondContact CA-O 3.35Å; V461-I467 HydrophobicContact CG2-CG1 4.3Å; V461-M482 HydrophobicContact CG1-SD 4.13Å; V461-A502 VanDerWaalsContact O-CB 3.29Å; V461-A502 WeakPolarHBondContact O-CB 3.08Å
462T95.1Very high88Confident0 Ų017.2 Ų17.20%010%0.097CC..  trans-75.5160.4176.567.50000111.8Q464 G465 L466 A502 G506 F508T462-Q464 VanDerWaalsContact CB-OE1 3.25Å; T462-Q464 PolarHBondContact O-N 2.99Å; T462-Q464 VanDerWaalsContact O-N 3.14Å; T462-Q464 PolarHBondContact OG1-N 2.9Å; T462-Q464 PolarHBondContact OG1-OE1 2.86Å; T462-Q464 VanDerWaalsContact OG1-OE1 3.13Å; T462-G465 PolarHBondContact O-N 3.02Å; T462-L466 HydrophobicContact CG2-CB 4.34Å; T462-L466 PolarHBondContact N-O 3.34Å; T462-L466 WeakPolarHBondContact OG1-CB 3.45Å; T462-L466 PolarHBondContact OG1-N 3.44Å; T462-L466 VanDerWaalsContact OG1-N 3.1Å; T462-A502 HydrophobicContact CG2-CB 3.98Å; T462-G506 WeakPolarHBondContact CG2-O 3.48Å; T462-F508 HydrophobicContact CG2-CD1 4.09Å; T462-F508 HydrophobicContact CG2-CD2 4.34Å; T462-F508 HydrophobicContact CG2-CE1 3.48Å; T462-F508 VanDerWaalsContact CG2-CE1 3.48Å; T462-F508 HydrophobicContact CG2-CE2 3.77Å; T462-F508 HydrophobicContact CG2-CG 4.49Å; T462-F508 HydrophobicContact CG2-CZ 3.32Å
463P91.9Very high89.4Confident66 Ų6622 Ų2243%0.42911%0.112SC..THydrogen-bonded Turntrans-54-30.9171.3-2837000113.6G465P463-G465 PolarHBondContact O-N 2.93Å
464Q90.9Very high90Very high89 Ų8922.9 Ų22.942%0.41612%0.117SC..THydrogen-bonded Turntrans-77.7-1.6176.4-5479.711.400113T462 R525T462-Q464 VanDerWaalsContact CB-OE1 3.25Å; T462-Q464 PolarHBondContact O-N 2.99Å; T462-Q464 VanDerWaalsContact O-N 3.14Å; T462-Q464 PolarHBondContact OG1-N 2.9Å; T462-Q464 PolarHBondContact OG1-OE1 2.86Å; T462-Q464 VanDerWaalsContact OG1-OE1 3.13Å; Q464-R525 PolarHBondContact O-NH2 2.92Å
465G90.8Very high90.4Very high2 Ų225.2 Ų25.22%0.02113%0.13CC..  trans74.936.1-179.600000113.7T462 P463 M482T462-G465 PolarHBondContact O-N 3.02Å; P463-G465 PolarHBondContact O-N 2.93Å; G465-M482 WeakPolarHBondContact O-CG 3.42Å
466L93.5Very high90.6Very high5 Ų523.3 Ų23.33%0.02612%0.12CC..EExtended strand (participates in β ladder)trans-94.9136.8163.5-68.4177.6000109.3V461 T462 V479 V487 F508 V523 R525V461-L466 CarbonylContact C-O 3.52Å; V461-L466 VanDerWaalsContact CA-O 3.3Å; V461-L466 WeakPolarHBondContact CA-O 3.35Å; T462-L466 HydrophobicContact CG2-CB 4.34Å; T462-L466 PolarHBondContact N-O 3.34Å; T462-L466 WeakPolarHBondContact OG1-CB 3.45Å; T462-L466 PolarHBondContact OG1-N 3.44Å; T462-L466 VanDerWaalsContact OG1-N 3.1Å; L466-V479 HydrophobicContact CB-CG1 4.06Å; L466-V479 HydrophobicContact CD1-CG1 4.39Å; L466-V479 HydrophobicContact CD2-CG1 4.29Å; L466-V479 HydrophobicContact CG-CG1 4.5Å; L466-V487 HydrophobicContact CD2-CG2 4.2Å; L466-F508 HydrophobicContact CB-CE2 4.4Å; L466-F508 HydrophobicContact CB-CZ 4.13Å; L466-V523 HydrophobicContact CD1-CB 4.39Å; L466-V523 HydrophobicContact CD1-CG1 4.31Å; L466-R525 HydrophobicContact CD1-CG 4.33Å; L466-R525 HydrophobicContact CD2-CG 3.74Å; L466-R525 HydrophobicContact CG-CG 4.34Å
467I94.4Very high90.8Very high0 Ų023.4 Ų23.40%012%0.12CC..EExtended strand (participates in β ladder)trans-99.9113177.2-54.4171.2000107.7L412 I423 I433 A460 V461 V469 V479 Y480 M482L412-I467 HydrophobicContact CD2-CD1 3.67Å; L412-I467 HydrophobicContact CD2-CG1 3.9Å; L412-I467 HydrophobicContact CD2-CG2 4.04Å; I423-I467 HydrophobicContact CD1-CD1 3.72Å; I433-I467 HydrophobicContact CD1-CD1 3.81Å; A460-I467 CarbonylContact O-C 3.54Å; A460-I467 WeakPolarHBondContact O-CA 3.42Å; V461-I467 HydrophobicContact CG2-CG1 4.3Å; I467-V469 HydrophobicContact CG2-CG2 3.88Å; I467-V479 CarbonylContact O-C 3.46Å; I467-V479 VanDerWaalsContact O-CA 3.27Å; I467-V479 WeakPolarHBondContact O-CA 3Å; I467-Y480 PolarHBondContact N-O 3.22Å; I467-Y480 PolarHBondContact O-N 2.82Å; I467-M482 HydrophobicContact CD1-SD 3.78Å; I467-M482 HydrophobicContact CG1-SD 3.67Å
468G94.6Very high90.9Very high0 Ų022.8 Ų22.80%012%0.117CC..EExtended strand (participates in β ladder)trans-92.6133.217000000110I459 A460 F508I459-G468 WeakPolarHBondContact CA-O 3.12Å; A460-G468 PolarHBondContact N-O 3.47Å; A460-G468 PolarHBondContact O-N 3.04Å; G468-F508 VanDerWaalsContact N-CZ 3.28Å
469V94.3Very high90.8Very high0 Ų022.1 Ų22.10%011%0.112CC..EExtended strand (participates in β ladder)trans-131.5125-179.1-169.30000109.1V421 L454 P456 S458 I459 I467 V477 K478 Y480V421-V469 HydrophobicContact CG2-CG1 4.34Å; V421-V469 HydrophobicContact CG2-CG2 4.37Å; L454-V469 HydrophobicContact CD1-CG1 4Å; P456-V469 HydrophobicContact CB-CG1 3.6Å; S458-V469 WeakPolarHBondContact O-CA 2.93Å; I459-V469 HydrophobicContact CG2-CB 4.43Å; I459-V469 HydrophobicContact CG2-CG1 4.01Å; I459-V469 HydrophobicContact CG2-CG2 4.07Å; I467-V469 HydrophobicContact CG2-CG2 3.88Å; V469-V477 CarbonylContact O-C 3.59Å; V469-V477 WeakPolarHBondContact O-CA 3.4Å; V469-K478 PolarHBondContact N-O 3.24Å; V469-K478 PolarHBondContact O-N 3.39Å; V469-Y480 HydrophobicContact CB-CE2 4.4Å; V469-Y480 HydrophobicContact CG2-CD2 3.92Å; V469-Y480 HydrophobicContact CG2-CE2 3.99Å
470T93.1Very high90.5Very high0 Ų022.3 Ų22.30%011%0.113CC..EExtended strand (participates in β ladder)trans-81.6132.7168.348.90000109.6P456 L457 S458 V477 P497 W498 I500 V510P456-T470 WeakPolarHBondContact CA-O 2.99Å; L457-T470 PolarHBondContact N-O 3.5Å; S458-T470 WeakPolarHBondContact CB-OG1 3.33Å; S458-T470 PolarHBondContact N-OG1 3.26Å; S458-T470 PolarHBondContact O-N 3.23Å; S458-T470 PolarHBondContact O-OG1 3.19Å; T470-V477 HydrophobicContact CG2-CG2 4.2Å; T470-P497 HydrophobicContact CG2-CB 4.18Å; T470-W498 WeakPolarHBondContact CB-O 3.25Å; T470-W498 PolarHBondContact OG1-O 2.99Å; T470-I500 HydrophobicContact CG2-CB 3.86Å; T470-I500 HydrophobicContact CG2-CG2 4.12Å; T470-V510 HydrophobicContact CG2-CG1 4.02Å
471D88.7Confident90.2Very high0 Ų023.3 Ų23.30%012%0.118CC..EExtended strand (participates in β ladder)trans-118.2121.5-173-168.6-8.9000111.8L454 I455 Y473 N475 S476 K478L454-D471 WeakPolarHBondContact CA-OD2 3.49Å; L454-D471 HydrophobicContact CD1-CB 4.23Å; I455-D471 PolarHBondContact N-OD1 3.04Å; I455-D471 WeakPolarHBondContact O-CA 3.49Å; D471-Y473 VanDerWaalsContact OD1-CB 3.25Å; D471-Y473 WeakPolarHBondContact OD1-CB 3.47Å; D471-Y473 PolarHBondContact OD1-N 3.35Å; D471-N475 WeakPolarHBondContact O-CA 3.25Å; D471-N475 PolarHBondContact O-N 3.37Å; D471-N475 VanDerWaalsContact O-N 3.15Å; D471-S476 PolarHBondContact N-O 3.16Å; D471-S476 PolarHBondContact O-N 3.11Å; D471-K478 HydrophobicContact CB-CD 4.28Å; D471-K478 WeakPolarHBondContact OD2-CD 3.38Å; D471-K478 WeakPolarHBondContact OD2-CE 3.49Å; D471-K478 IonicContact OD2-NZ 2.71Å; D471-K478 PolarHBondContact OD2-NZ 2.97Å
472N82.8Confident89.7Confident50 Ų5024 Ų2427%0.26712%0.12SC..THydrogen-bonded Turntrans-84.3-7.6178-167.266.7000113.7I455 L457I455-N472 HydrophobicContact CB-CB 4.4Å; I455-N472 HydrophobicContact CG2-CB 4.12Å; I455-N472 PolarHBondContact O-N 3.48Å; L457-N472 HydrophobicContact CD1-CB 3.8Å; L457-N472 HydrophobicContact CD2-CB 4.02Å; L457-N472 HydrophobicContact CG-CB 3.8Å
473Y80.6Confident89.1Confident125 Ų12529 Ų2949%0.4915%0.147SC..THydrogen-bonded Turntrans-71.2-46.7179.7179.9-95000111.4N453 I455 D471N453-Y473 HydrophobicContact CB-CD1 3.42Å; N453-Y473 VanDerWaalsContact CB-CD1 3.42Å; N453-Y473 HydrophobicContact CB-CD2 4.01Å; N453-Y473 HydrophobicContact CB-CE1 3.43Å; N453-Y473 VanDerWaalsContact CB-CE1 3.43Å; N453-Y473 HydrophobicContact CB-CE2 4Å; N453-Y473 HydrophobicContact CB-CG 3.72Å; N453-Y473 VanDerWaalsContact ND2-CE1 3.25Å; N453-Y473 WeakPolarHBondContact ND2-CE1 3.37Å; N453-Y473 PolarHBondContact ND2-OH 3.4Å; N453-Y473 VanDerWaalsContact ND2-OH 3.1Å; I455-Y473 HydrophobicContact CD1-CD2 3.91Å; I455-Y473 HydrophobicContact CD1-CG 4.44Å; I455-Y473 HydrophobicContact CG1-CD2 4.46Å; D471-Y473 VanDerWaalsContact OD1-CB 3.25Å; D471-Y473 WeakPolarHBondContact OD1-CB 3.47Å; D471-Y473 PolarHBondContact OD1-N 3.35Å
474D78.1Confident88.5Confident37 Ų3727.1 Ų27.120%0.19814%0.141CC..THydrogen-bonded Turntrans-125.411.4-176.558.37000113.4S476 K478 K491D474-S476 VanDerWaalsContact CG-OG 3.32Å; D474-S476 WeakPolarHBondContact OD1-CB 3.47Å; D474-S476 PolarHBondContact OD1-OG 3.25Å; D474-K478 IonicContact OD1-NZ 3.94Å; D474-K478 PolarHBondContact OD1-NZ 2.95Å; D474-K478 WeakPolarHBondContact OD2-CE 3.28Å; D474-K478 IonicContact OD2-NZ 2.8Å; D474-K478 PolarHBondContact OD2-NZ 3.19Å; D474-K491 WeakPolarHBondContact O-CD 3.29Å; D474-K491 WeakPolarHBondContact O-CE 3.34Å; D474-K491 PolarHBondContact O-NZ 3.42Å
475N85.4Confident88.1Confident56 Ų5628.8 Ų28.830%0.29915%0.148SC..THydrogen-bonded Turntrans54.352.2-179.5-61.8-12.6000112.3D471 I495D471-N475 WeakPolarHBondContact O-CA 3.25Å; D471-N475 PolarHBondContact O-N 3.37Å; D471-N475 VanDerWaalsContact O-N 3.15Å; N475-I495 PolarHBondContact ND2-O 3.04Å
476S89.1Confident87.8Confident0 Ų033 Ų330%016%0.164CC..EExtended strand (participates in β ladder)trans-128.3169.9-176.571.90000112.5D471 D474 K478 C489 H490D471-S476 PolarHBondContact N-O 3.16Å; D471-S476 PolarHBondContact O-N 3.11Å; D474-S476 VanDerWaalsContact CG-OG 3.32Å; D474-S476 WeakPolarHBondContact OD1-CB 3.47Å; D474-S476 PolarHBondContact OD1-OG 3.25Å; S476-K478 WeakPolarHBondContact OG-CE 3.38Å; S476-C489 VanDerWaalsContact CB-SG 3.59Å; S476-H490 CarbonylContact C-O 3.52Å; S476-H490 VanDerWaalsContact CA-O 3.31Å; S476-H490 WeakPolarHBondContact CA-O 3.21Å; S476-H490 WeakPolarHBondContact CB-O 3.44Å
477V92.4Very high87.5Confident2 Ų234 Ų341%0.01217%0.17CC..EExtended strand (participates in β ladder)trans-111.3119.5171.1178.10000107.9V469 T470 C489 H490 L494 P497 I500 V510 L521V469-V477 CarbonylContact O-C 3.59Å; V469-V477 WeakPolarHBondContact O-CA 3.4Å; T470-V477 HydrophobicContact CG2-CG2 4.2Å; V477-C489 CarbonylContact O-C 3.55Å; V477-C489 WeakPolarHBondContact O-CA 3.31Å; V477-H490 PolarHBondContact N-O 3.44Å; V477-H490 PolarHBondContact O-N 2.81Å; V477-L494 HydrophobicContact CB-CD1 4.48Å; V477-L494 HydrophobicContact CG2-CD1 3.7Å; V477-P497 HydrophobicContact CG2-CB 4.31Å; V477-I500 HydrophobicContact CG1-CD1 3.82Å; V477-V510 HydrophobicContact CG1-CG2 4.32Å; V477-V510 HydrophobicContact CG2-CB 4.38Å; V477-V510 HydrophobicContact CG2-CG1 3.78Å; V477-V510 HydrophobicContact CG2-CG2 3.82Å; V477-L521 HydrophobicContact CB-CD2 4.42Å; V477-L521 HydrophobicContact CG1-CD2 3.87Å
478K90.9Very high87.2Confident1 Ų134.4 Ų34.40%0.00417%0.173CC..EExtended strand (participates in β ladder)trans-109.6136.5-178.3-66.3176.7178.6162.90110.1P452 N453 L454 V469 D471 D474 S476 Y480 A488 C489P452-K478 HydrophobicContact CB-CD 3.37Å; P452-K478 HydrophobicContact CG-CD 3.82Å; N453-K478 PolarHBondContact O-NZ 2.86Å; L454-K478 HydrophobicContact CD1-CD 4.1Å; V469-K478 PolarHBondContact N-O 3.24Å; V469-K478 PolarHBondContact O-N 3.39Å; D471-K478 HydrophobicContact CB-CD 4.28Å; D471-K478 WeakPolarHBondContact OD2-CD 3.38Å; D471-K478 WeakPolarHBondContact OD2-CE 3.49Å; D471-K478 IonicContact OD2-NZ 2.71Å; D471-K478 PolarHBondContact OD2-NZ 2.97Å; D474-K478 IonicContact OD1-NZ 3.94Å; D474-K478 PolarHBondContact OD1-NZ 2.95Å; D474-K478 WeakPolarHBondContact OD2-CE 3.28Å; D474-K478 IonicContact OD2-NZ 2.8Å; D474-K478 PolarHBondContact OD2-NZ 3.19Å; S476-K478 WeakPolarHBondContact OG-CE 3.38Å; K478-Y480 HydrophobicContact CB-CD2 4.5Å; K478-Y480 HydrophobicContact CB-CE2 3.57Å; K478-A488 CarbonylContact C-O 3.6Å; K478-A488 WeakPolarHBondContact CA-O 3.35Å; K478-C489 HydrophobicContact CG-CB 4.33Å
479V91.9Very high86.9Confident1 Ų136.2 Ų36.21%0.00619%0.186CC..EExtended strand (participates in β ladder)trans-117.9132-176.9-173.20000109.7L466 I467 V487 A488 F508 V523L466-V479 HydrophobicContact CB-CG1 4.06Å; L466-V479 HydrophobicContact CD1-CG1 4.39Å; L466-V479 HydrophobicContact CD2-CG1 4.29Å; L466-V479 HydrophobicContact CG-CG1 4.5Å; I467-V479 CarbonylContact O-C 3.46Å; I467-V479 VanDerWaalsContact O-CA 3.27Å; I467-V479 WeakPolarHBondContact O-CA 3Å; V479-V487 HydrophobicContact CB-CB 4.36Å; V479-V487 HydrophobicContact CG1-CB 4.27Å; V479-V487 WeakPolarHBondContact O-CB 3.29Å; V479-V487 PolarHBondContact O-N 2.95Å; V479-A488 HydrophobicContact CB-CB 4.38Å; V479-A488 PolarHBondContact N-O 3.22Å; V479-A488 PolarHBondContact O-N 3.49Å; V479-F508 HydrophobicContact CG1-CE2 4.14Å; V479-F508 HydrophobicContact CG2-CE2 4.18Å; V479-V523 HydrophobicContact CB-CG1 4.27Å; V479-V523 HydrophobicContact CG1-CG1 3.99Å; V479-V523 HydrophobicContact CG2-CG1 4.29Å; V479-V523 HydrophobicContact CG2-CG2 4.01Å
480Y90.5Very high86.5Confident11 Ų1137.2 Ų37.24%0.04319%0.19CC..EExtended strand (participates in β ladder)trans-127.5159.5-179.4-56.2-93.6000110.6I433 I467 V469 K478 H485 Y486I433-Y480 HydrophobicContact CD1-CG 4.14Å; I433-Y480 HydrophobicContact CG2-CD1 3.87Å; I433-Y480 HydrophobicContact CG2-CD2 4.45Å; I433-Y480 HydrophobicContact CG2-CE1 3.8Å; I433-Y480 HydrophobicContact CG2-CE2 4.38Å; I433-Y480 HydrophobicContact CG2-CG 4.2Å; I467-Y480 PolarHBondContact N-O 3.22Å; I467-Y480 PolarHBondContact O-N 2.82Å; V469-Y480 HydrophobicContact CB-CE2 4.4Å; V469-Y480 HydrophobicContact CG2-CD2 3.92Å; V469-Y480 HydrophobicContact CG2-CE2 3.99Å; K478-Y480 HydrophobicContact CB-CD2 4.5Å; K478-Y480 HydrophobicContact CB-CE2 3.57Å; Y480-H485 CarbonylContact C-O 3.59Å; Y480-H485 WeakPolarHBondContact CA-O 3.43Å; Y480-Y486 HydrophobicContact CD1-CD2 4.49Å; Y480-Y486 AromaticContact CE1-CD2 3.96Å; Y480-Y486 HydrophobicContact CE1-CD2 3.96Å
481T89Confident86.2Confident26 Ų2642.7 Ų42.716%0.1621%0.214CC..EExtended strand (participates in β ladder)trans-81.6163.3165.462.40000110.6D483 G484 H485 V487T481-D483 PolarHBondContact O-N 3.12Å; T481-D483 VanDerWaalsContact O-N 3.12Å; T481-G484 PolarHBondContact O-N 3.29Å; T481-H485 HydrophobicContact CG2-CB 4.34Å; T481-H485 PolarHBondContact N-O 3.42Å; T481-H485 WeakPolarHBondContact OG1-CB 3.04Å; T481-H485 PolarHBondContact OG1-N 3.17Å; T481-H485 VanDerWaalsContact OG1-N 3.07Å; T481-H485 PolarHBondContact OG1-O 3.46Å; T481-V487 HydrophobicContact CG2-CG2 3.58Å
482M86.1Confident85.7Confident32 Ų3248.4 Ų48.416%0.15825%0.245CC..THydrogen-bonded Turntrans-59.4-20.1172.4-67.2-59.9-69.800114D410 I423 V461 G465 I467 G484D410-M482 HydrophobicContact CB-CE 4.3Å; D410-M482 WeakPolarHBondContact OD2-CE 3.4Å; I423-M482 HydrophobicContact CG2-CE 4.36Å; V461-M482 HydrophobicContact CG1-SD 4.13Å; G465-M482 WeakPolarHBondContact O-CG 3.42Å; I467-M482 HydrophobicContact CD1-SD 3.78Å; I467-M482 HydrophobicContact CG1-SD 3.67Å; M482-G484 VanDerWaalsContact C-N 3.29Å
483D82.4Confident85.7Confident105 Ų10552.5 Ų52.556%0.56126%0.262SS*.THydrogen-bonded Turntrans-84.8-2.2174-65.1-50.9000113.3R431 T481R431-D483 IonicContact CZ-OD1 3.55Å; R431-D483 IonicContact NH1-OD1 3.06Å; R431-D483 PolarHBondContact NH1-OD1 3.34Å; T481-D483 PolarHBondContact O-N 3.12Å; T481-D483 VanDerWaalsContact O-N 3.12Å
484G79.4Confident86Confident28 Ų2847.3 Ų47.329%0.28924%0.243SC..  trans87.94.5178.600000114.8T481 M482T481-G484 PolarHBondContact O-N 3.29Å; M482-G484 VanDerWaalsContact C-N 3.29Å
485H82.4Confident86.4Confident124 Ų12449.8 Ų49.857%0.57426%0.255SS*.  trans-70.8133.8174-57.693.3000110.8Y480 T481Y480-H485 CarbonylContact C-O 3.59Å; Y480-H485 WeakPolarHBondContact CA-O 3.43Å; T481-H485 HydrophobicContact CG2-CB 4.34Å; T481-H485 PolarHBondContact N-O 3.42Å; T481-H485 WeakPolarHBondContact OG1-CB 3.04Å; T481-H485 PolarHBondContact OG1-N 3.17Å; T481-H485 VanDerWaalsContact OG1-N 3.07Å; T481-H485 PolarHBondContact OG1-O 3.46Å
486Y84.8Confident86.4Confident89 Ų8949.4 Ų49.435%0.34925%0.251SS..EExtended strand (participates in β ladder)trans-69.7133.3174.5173.4-97.6000110.9P452 Y480 A488 C489P452-Y486 HydrophobicContact CG-CD2 3.91Å; P452-Y486 HydrophobicContact CG-CE2 3.92Å; Y480-Y486 HydrophobicContact CD1-CD2 4.49Å; Y480-Y486 AromaticContact CE1-CD2 3.96Å; Y480-Y486 HydrophobicContact CE1-CD2 3.96Å; Y486-A488 WeakPolarHBondContact CE2-O 3.43Å; Y486-C489 HydrophobicContact CE2-CB 4.09Å; Y486-C489 WeakPolarHBondContact OH-CB 3.47Å; Y486-C489 PolarHBondContact OH-N 3.32Å; Y486-C489 VanDerWaalsContact OH-N 3.09Å
487V86.8Confident86.5Confident27 Ų2749.5 Ų49.516%0.16425%0.251CS..EExtended strand (participates in β ladder)trans-112.1-49.9-178.3-179.40000110.8L466 V479 T481 V523L466-V487 HydrophobicContact CD2-CG2 4.2Å; V479-V487 HydrophobicContact CB-CB 4.36Å; V479-V487 HydrophobicContact CG1-CB 4.27Å; V479-V487 WeakPolarHBondContact O-CB 3.29Å; V479-V487 PolarHBondContact O-N 2.95Å; T481-V487 HydrophobicContact CG2-CG2 3.58Å; V487-V523 HydrophobicContact CG1-CG1 4.11Å
488A87.6Confident86.5Confident8 Ų852.2 Ų52.27%0.06626%0.262CS..EExtended strand (participates in β ladder)trans-157.9157.5-174.500000112.9K478 V479 Y486 V523 V529K478-A488 CarbonylContact C-O 3.6Å; K478-A488 WeakPolarHBondContact CA-O 3.35Å; V479-A488 HydrophobicContact CB-CB 4.38Å; V479-A488 PolarHBondContact N-O 3.22Å; V479-A488 PolarHBondContact O-N 3.49Å; Y486-A488 WeakPolarHBondContact CE2-O 3.43Å; A488-V523 HydrophobicContact CB-CG1 4.22Å; A488-V529 HydrophobicContact CB-CG2 4.05Å
489C88.2Confident86.5Confident38 Ų3852.2 Ų52.226%0.25726%0.262SS..EExtended strand (participates in β ladder)trans-130132.8167.1176.40000108.8S476 V477 K478 Y486S476-C489 VanDerWaalsContact CB-SG 3.59Å; V477-C489 CarbonylContact O-C 3.55Å; V477-C489 WeakPolarHBondContact O-CA 3.31Å; K478-C489 HydrophobicContact CG-CB 4.33Å; Y486-C489 HydrophobicContact CE2-CB 4.09Å; Y486-C489 WeakPolarHBondContact OH-CB 3.47Å; Y486-C489 PolarHBondContact OH-N 3.32Å; Y486-C489 VanDerWaalsContact OH-N 3.09Å
490H87.4Confident86.7Confident22 Ų2252.4 Ų52.410%0.10226%0.263CS..EExtended strand (participates in β ladder)trans-120.3119.5173.6-168.575.3000110S476 V477 N492 L494 L521 V529 Y532S476-H490 CarbonylContact C-O 3.52Å; S476-H490 VanDerWaalsContact CA-O 3.31Å; S476-H490 WeakPolarHBondContact CA-O 3.21Å; S476-H490 WeakPolarHBondContact CB-O 3.44Å; V477-H490 PolarHBondContact N-O 3.44Å; V477-H490 PolarHBondContact O-N 2.81Å; H490-N492 PolarHBondContact NE2-O 3.12Å; H490-N492 VanDerWaalsContact NE2-O 3.11Å; H490-L494 WeakPolarHBondContact O-CD1 3.48Å; H490-L521 HydrophobicContact CB-CD1 4.18Å; H490-L521 HydrophobicContact CB-CD2 4.45Å; H490-V529 HydrophobicContact CB-CG2 4.06Å; H490-Y532 AromaticContact CD2-CD2 3.74Å; H490-Y532 AromaticContact CD2-CE2 3.53Å; H490-Y532 AromaticContact CD2-CZ 3.93Å; H490-Y532 AromaticContact CE1-CD1 3.84Å; H490-Y532 AromaticContact CE1-CD2 3.83Å; H490-Y532 AromaticContact CE1-CG 3.59Å; H490-Y532 AromaticContact NE2-CD1 3.54Å; H490-Y532 AromaticContact NE2-CD2 3.3Å; H490-Y532 VanDerWaalsContact NE2-CD2 3.3Å; H490-Y532 WeakPolarHBondContact NE2-CD2 3.37Å; H490-Y532 AromaticContact NE2-CE1 3.49Å; H490-Y532 WeakPolarHBondContact NE2-CE1 3.19Å; H490-Y532 AromaticContact NE2-CE2 3.23Å; H490-Y532 WeakPolarHBondContact NE2-CE2 3.25Å; H490-Y532 AromaticContact NE2-CG 3.41Å; H490-Y532 AromaticContact NE2-CZ 3.29Å; H490-Y532 VanDerWaalsContact NE2-CZ 3.29Å
491K85.4Confident87Confident114 Ų11452.6 Ų52.650%0.49627%0.265SS..  trans-122.9-17.2179.5-175.3171.5176.21680113.6D474 Q493 L494D474-K491 WeakPolarHBondContact O-CD 3.29Å; D474-K491 WeakPolarHBondContact O-CE 3.34Å; D474-K491 PolarHBondContact O-NZ 3.42Å; K491-Q493 PolarHBondContact O-N 3.21Å; K491-L494 PolarHBondContact O-N 3.3Å
492N79.3Confident87.3Confident121 Ų12152.3 Ų52.365%0.64727%0.265SS*.THydrogen-bonded Turntrans-68.5133.1-172.4-70.4-16.8000110.9H490 L494 Y532H490-N492 PolarHBondContact NE2-O 3.12Å; H490-N492 VanDerWaalsContact NE2-O 3.11Å; N492-L494 PolarHBondContact O-N 3.36Å; N492-L494 VanDerWaalsContact O-N 3.14Å; N492-Y532 PolarHBondContact O-OH 3.12Å
493Q82.1Confident87.7Confident135 Ų13551.1 Ų51.163%0.63126%0.26SS*.THydrogen-bonded Turntrans64.19.8178.1-48179.4-2.500115.7K491 W519 Y532K491-Q493 PolarHBondContact O-N 3.21Å; Q493-W519 HydrophobicContact CB-CH2 4.27Å; Q493-W519 HydrophobicContact CB-CZ2 4.14Å; Q493-Y532 HydrophobicContact CB-CE1 4.12Å
494L86.8Confident88.1Confident17 Ų1749.2 Ų49.29%0.08925%0.253CS..  trans-94.2125.5170.1-66.4176.4000109.4V477 H490 K491 N492 P497 D512 W519 Y532V477-L494 HydrophobicContact CB-CD1 4.48Å; V477-L494 HydrophobicContact CG2-CD1 3.7Å; H490-L494 WeakPolarHBondContact O-CD1 3.48Å; K491-L494 PolarHBondContact O-N 3.3Å; N492-L494 PolarHBondContact O-N 3.36Å; N492-L494 VanDerWaalsContact O-N 3.14Å; L494-P497 HydrophobicContact CB-CG 4.34Å; L494-P497 HydrophobicContact CD1-CB 4.22Å; L494-P497 HydrophobicContact CD1-CG 4.17Å; L494-P497 HydrophobicContact CD2-CB 4.32Å; L494-D512 HydrophobicContact CD2-CB 4.5Å; L494-W519 HydrophobicContact CD2-CG 4.38Å; L494-Y532 WeakPolarHBondContact CD2-OH 3.43Å
495I86.6Confident88.7Confident89 Ų8951.4 Ų51.446%0.45626%0.264SS..SBendtrans-92.3-56.1174.4-54.3-173.7000109.4N475 D512 E514N475-I495 PolarHBondContact ND2-O 3.04Å; I495-D512 PolarHBondContact N-OD2 2.81Å; I495-E514 HydrophobicContact CB-CB 4.16Å; I495-E514 HydrophobicContact CG2-CB 3.64Å
496K85.1Confident89.1Confident48 Ų4846 Ų4621%0.20924%0.241CC..SBendtrans-147.279.7179.3-167.1168.6-172.2173.50110.9W498 D512 V513 E514K496-W498 PolarHBondContact O-N 3.49Å; K496-D512 PolarHBondContact N-OD1 2.99Å; K496-V513 PolarHBondContact O-N 3.05Å; K496-E514 HydrophobicContact CB-CB 3.98Å; K496-E514 HydrophobicContact CB-CG 4.04Å; K496-E514 HydrophobicContact CD-CG 3.87Å; K496-E514 WeakPolarHBondContact CD-OE1 3.42Å; K496-E514 IonicContact NZ-OE1 3.98Å; K496-E514 PolarHBondContact NZ-OE1 3.02Å
497P92.1Very high89.5Confident1 Ų144.7 Ų44.71%0.00624%0.238CC..EExtended strand (participates in β ladder)trans-65.7131.4176.428.7-32.2000109.8T470 V477 L494 V510 S511T470-P497 HydrophobicContact CG2-CB 4.18Å; V477-P497 HydrophobicContact CG2-CB 4.31Å; L494-P497 HydrophobicContact CB-CG 4.34Å; L494-P497 HydrophobicContact CD1-CB 4.22Å; L494-P497 HydrophobicContact CD1-CG 4.17Å; L494-P497 HydrophobicContact CD2-CB 4.32Å; P497-V510 HydrophobicContact CB-CG1 3.81Å; P497-S511 CarbonylContact C-O 3.53Å; P497-S511 VanDerWaalsContact CA-O 3.31Å; P497-S511 WeakPolarHBondContact CA-O 3.46Å
498W91.2Very high90Very high60 Ų6043.4 Ų43.423%0.22723%0.231CC..EExtended strand (participates in β ladder)trans-121.9-72.2-177.7-167.9-69.9000112.4L457 S458 T470 K496 S511 V513 K542 F543L457-W498 HydrophobicContact CD1-CD2 4.32Å; L457-W498 HydrophobicContact CD1-CE3 4.28Å; S458-W498 WeakPolarHBondContact CB-O 3.45Å; T470-W498 WeakPolarHBondContact CB-O 3.25Å; T470-W498 PolarHBondContact OG1-O 2.99Å; K496-W498 PolarHBondContact O-N 3.49Å; W498-S511 PolarHBondContact N-O 2.84Å; W498-V513 HydrophobicContact CB-CG2 3.4Å; W498-V513 VanDerWaalsContact CB-CG2 3.4Å; W498-V513 HydrophobicContact CD2-CG2 4.36Å; W498-V513 HydrophobicContact CE3-CG2 4.28Å; W498-V513 HydrophobicContact CG-CG2 4.03Å; W498-K542 HydrophobicContact CB-CG 4.49Å; W498-K542 HydrophobicContact CD2-CD 4.43Å; W498-K542 HydrophobicContact CD2-CG 3.97Å; W498-K542 HydrophobicContact CG-CG 3.78Å; W498-F543 AromaticContact NE1-CE1 3.64Å
499G92.5Very high90.4Very high1 Ų143 Ų431%0.0123%0.228CC..EExtended strand (participates in β ladder)trans-87.8145.9-178.700000111.1V510 S511 K542 V544G499-V510 CarbonylContact O-C 3.47Å; G499-V510 WeakPolarHBondContact O-CA 3.48Å; G499-S511 VanDerWaalsContact CA-OG 3.25Å; G499-S511 WeakPolarHBondContact CA-OG 3.29Å; G499-S511 PolarHBondContact N-OG 3.37Å; G499-S511 PolarHBondContact O-N 3.26Å; G499-S511 PolarHBondContact O-OG 2.98Å; G499-K542 WeakPolarHBondContact CA-O 3.28Å; G499-K542 PolarHBondContact N-O 3.02Å; G499-V544 VanDerWaalsContact C-CG2 3.48Å
500I96.2Very high90.8Very high5 Ų541.3 Ų41.33%0.02622%0.216CC..EExtended strand (participates in β ladder)trans-136.6139.4170.5-171.4168.1000109.9S458 A460 T470 V477 F508 V509 V510S458-I500 VanDerWaalsContact C-CG2 3.48Å; S458-I500 WeakPolarHBondContact O-CG2 3.4Å; S458-I500 PolarHBondContact OG-N 3.23Å; A460-I500 HydrophobicContact CB-CG1 4.15Å; A460-I500 HydrophobicContact CB-CG2 4.04Å; T470-I500 HydrophobicContact CG2-CB 3.86Å; T470-I500 HydrophobicContact CG2-CG2 4.12Å; V477-I500 HydrophobicContact CG1-CD1 3.82Å; I500-F508 HydrophobicContact CD1-CB 4.06Å; I500-F508 HydrophobicContact CD1-CD1 3.82Å; I500-F508 HydrophobicContact CD1-CE1 4.47Å; I500-F508 HydrophobicContact CD1-CG 4.02Å; I500-F508 HydrophobicContact CG1-CB 4.17Å; I500-F508 HydrophobicContact CG1-CD1 3.99Å; I500-F508 HydrophobicContact CG1-CG 4.4Å; I500-V509 CarbonylContact C-O 3.4Å; I500-V509 VanDerWaalsContact CA-O 3.3Å; I500-V509 WeakPolarHBondContact CA-O 3.17Å; I500-V510 HydrophobicContact CB-CG2 4.4Å; I500-V510 HydrophobicContact CD1-CG2 3.86Å; I500-V510 HydrophobicContact CG1-CG2 3.86Å
501T96.4Very high91.1Very high15 Ų1540.3 Ų40.39%0.09221%0.211CC..EExtended strand (participates in β ladder)trans-134.4156.1172.1-173.40000109.9F508 V509 V544 C546 V552T501-F508 CarbonylContact O-C 3.57Å; T501-F508 WeakPolarHBondContact O-CA 3.42Å; T501-V509 HydrophobicContact CG2-CB 3.91Å; T501-V509 PolarHBondContact N-O 3.17Å; T501-V509 PolarHBondContact O-N 2.93Å; T501-V544 HydrophobicContact CG2-CB 4.22Å; T501-V544 HydrophobicContact CG2-CG2 3.94Å; T501-C546 HydrophobicContact CG2-CB 4.05Å; T501-C546 PolarHBondContact OG1-N 2.71Å; T501-V552 HydrophobicContact CG2-CG1 4.37Å
502A95.4Very high91.4Very high20 Ų2034.9 Ų34.917%0.16519%0.188CC..EExtended strand (participates in β ladder)trans-104.8129.8175.400000109.8A460 V461 T462 F508A460-A502 HydrophobicContact CB-CB 4.24Å; V461-A502 VanDerWaalsContact O-CB 3.29Å; V461-A502 WeakPolarHBondContact O-CB 3.08Å; T462-A502 HydrophobicContact CG2-CB 3.98Å; A502-F508 HydrophobicContact CB-CD1 4.24Å; A502-F508 HydrophobicContact CB-CE1 4.29Å
503M93.3Very high91.7Very high7 Ų729.7 Ų29.73%0.03416%0.16CC..  trans-81.6155.3173.8-66.6-164.5-6400110.9S505 G506 Q507 V509 C520 V552M503-S505 PolarHBondContact O-N 3.38Å; M503-S505 VanDerWaalsContact O-N 3.11Å; M503-G506 PolarHBondContact O-N 3.42Å; M503-Q507 HydrophobicContact CE-CB 3.57Å; M503-Q507 HydrophobicContact CE-CG 4.38Å; M503-Q507 PolarHBondContact N-O 3.37Å; M503-V509 HydrophobicContact CE-CG2 3.89Å; M503-V509 HydrophobicContact CG-CG2 3.82Å; M503-V509 HydrophobicContact SD-CG2 3.66Å; M503-C520 WeakPolarHBondContact CE-SG 3.45Å; M503-V552 HydrophobicContact CG-CG2 4.41Å; M503-V552 HydrophobicContact SD-CG2 4.19Å
504P91.7Very high91.8Very high64 Ų6427.8 Ų27.842%0.41615%0.151SC..THydrogen-bonded Turntrans-55.4-27172.5-25.734.3000113.8G506 D547P504-G506 PolarHBondContact O-N 3.03Å; P504-D547 WeakPolarHBondContact CG-O 3.37Å
505S91.3Very high91.6Very high74 Ų7427.8 Ų27.852%0.51716%0.156SC..THydrogen-bonded Turntrans-67-14.3174.962.40000114.1M503M503-S505 PolarHBondContact O-N 3.38Å; M503-S505 VanDerWaalsContact O-N 3.11Å
506G91.3Very high91.7Very high10 Ų1024.4 Ų24.410%0.10314%0.143CC..SBendtrans91.72.7-174.200000115T462 M503 P504T462-G506 WeakPolarHBondContact CG2-O 3.48Å; M503-G506 PolarHBondContact O-N 3.42Å; P504-G506 PolarHBondContact O-N 3.03Å
507Q94.1Very high92Very high62 Ų6225.7 Ų25.729%0.2915%0.148SC..  trans-86.9152173.8-63.1174.3-28.800110.7M503 C520 L521 A522M503-Q507 HydrophobicContact CE-CB 3.57Å; M503-Q507 HydrophobicContact CE-CG 4.38Å; M503-Q507 PolarHBondContact N-O 3.37Å; Q507-C520 PolarHBondContact OE1-SG 3.03Å; Q507-L521 CarbonylContact C-O 3.55Å; Q507-L521 WeakPolarHBondContact CA-O 3.49Å; Q507-A522 HydrophobicContact CG-CB 3.87Å
508F96.1Very high92Very high1 Ų125.7 Ų25.70%0.00415%0.148CC..EExtended strand (participates in β ladder)trans-92.8143.9169.7-65.2-73.9000110.6A460 T462 L466 G468 V479 I500 T501 A502 C520 L521 V523A460-F508 HydrophobicContact CB-CD1 4.22Å; A460-F508 HydrophobicContact CB-CE1 4.19Å; T462-F508 HydrophobicContact CG2-CD1 4.09Å; T462-F508 HydrophobicContact CG2-CD2 4.34Å; T462-F508 HydrophobicContact CG2-CE1 3.48Å; T462-F508 VanDerWaalsContact CG2-CE1 3.48Å; T462-F508 HydrophobicContact CG2-CE2 3.77Å; T462-F508 HydrophobicContact CG2-CG 4.49Å; T462-F508 HydrophobicContact CG2-CZ 3.32Å; L466-F508 HydrophobicContact CB-CE2 4.4Å; L466-F508 HydrophobicContact CB-CZ 4.13Å; G468-F508 VanDerWaalsContact N-CZ 3.28Å; V479-F508 HydrophobicContact CG1-CE2 4.14Å; V479-F508 HydrophobicContact CG2-CE2 4.18Å; I500-F508 HydrophobicContact CD1-CB 4.06Å; I500-F508 HydrophobicContact CD1-CD1 3.82Å; I500-F508 HydrophobicContact CD1-CE1 4.47Å; I500-F508 HydrophobicContact CD1-CG 4.02Å; I500-F508 HydrophobicContact CG1-CB 4.17Å; I500-F508 HydrophobicContact CG1-CD1 3.99Å; I500-F508 HydrophobicContact CG1-CG 4.4Å; T501-F508 CarbonylContact O-C 3.57Å; T501-F508 WeakPolarHBondContact O-CA 3.42Å; A502-F508 HydrophobicContact CB-CD1 4.24Å; A502-F508 HydrophobicContact CB-CE1 4.29Å; F508-C520 CarbonylContact O-C 3.48Å; F508-C520 WeakPolarHBondContact O-CA 3.41Å; F508-L521 HydrophobicContact CB-CB 4.31Å; F508-L521 PolarHBondContact N-O 3.31Å; F508-L521 PolarHBondContact O-N 3.09Å; F508-V523 HydrophobicContact CD2-CG2 4.31Å; F508-V523 HydrophobicContact CE2-CG2 4.49Å
509V95.9Very high92.1Very high0 Ų023.5 Ų23.50%014%0.14CC..EExtended strand (participates in β ladder)trans-114.3127.1166.2177.80000108.8I500 T501 M503 L518 W519 L535 V552I500-V509 CarbonylContact C-O 3.4Å; I500-V509 VanDerWaalsContact CA-O 3.3Å; I500-V509 WeakPolarHBondContact CA-O 3.17Å; T501-V509 HydrophobicContact CG2-CB 3.91Å; T501-V509 PolarHBondContact N-O 3.17Å; T501-V509 PolarHBondContact O-N 2.93Å; M503-V509 HydrophobicContact CE-CG2 3.89Å; M503-V509 HydrophobicContact CG-CG2 3.82Å; M503-V509 HydrophobicContact SD-CG2 3.66Å; V509-L518 HydrophobicContact CG1-CB 4.42Å; V509-L518 HydrophobicContact CG1-CD2 3.98Å; V509-W519 CarbonylContact C-O 3.56Å; V509-W519 VanDerWaalsContact CA-O 3.25Å; V509-W519 WeakPolarHBondContact CA-O 3.49Å; V509-L535 HydrophobicContact CG1-CD2 3.88Å; V509-L535 HydrophobicContact CG2-CD2 4.09Å; V509-V552 HydrophobicContact CB-CG2 4.49Å; V509-V552 HydrophobicContact CG1-CG1 4.09Å; V509-V552 HydrophobicContact CG2-CG2 4.12Å
510V95.9Very high92.2Very high2 Ų224.1 Ų24.11%0.01214%0.144CC..EExtended strand (participates in β ladder)trans-120.6129.2-173.4-178.30000108.9T470 V477 P497 G499 I500 L518 W519T470-V510 HydrophobicContact CG2-CG1 4.02Å; V477-V510 HydrophobicContact CG1-CG2 4.32Å; V477-V510 HydrophobicContact CG2-CB 4.38Å; V477-V510 HydrophobicContact CG2-CG1 3.78Å; V477-V510 HydrophobicContact CG2-CG2 3.82Å; P497-V510 HydrophobicContact CB-CG1 3.81Å; G499-V510 CarbonylContact O-C 3.47Å; G499-V510 WeakPolarHBondContact O-CA 3.48Å; I500-V510 HydrophobicContact CB-CG2 4.4Å; I500-V510 HydrophobicContact CD1-CG2 3.86Å; I500-V510 HydrophobicContact CG1-CG2 3.86Å; V510-L518 WeakPolarHBondContact O-CA 3.41Å; V510-W519 PolarHBondContact N-O 3.37Å; V510-W519 PolarHBondContact O-N 2.9Å
511S94.1Very high92.1Very high0 Ų024 Ų240%014%0.143CC..EExtended strand (participates in β ladder)trans-86.9128.7170.553.10000110.9P497 W498 G499 P541 K542P497-S511 CarbonylContact C-O 3.53Å; P497-S511 VanDerWaalsContact CA-O 3.31Å; P497-S511 WeakPolarHBondContact CA-O 3.46Å; W498-S511 PolarHBondContact N-O 2.84Å; G499-S511 VanDerWaalsContact CA-OG 3.25Å; G499-S511 WeakPolarHBondContact CA-OG 3.29Å; G499-S511 PolarHBondContact N-OG 3.37Å; G499-S511 PolarHBondContact O-N 3.26Å; G499-S511 PolarHBondContact O-OG 2.98Å; S511-P541 WeakPolarHBondContact CB-O 3.12Å; S511-K542 PolarHBondContact OG-O 3.28Å
512D91.8Very high91.9Very high1 Ų124 Ų241%0.00515%0.145CC..EExtended strand (participates in β ladder)trans-103.7104.9169.4-172.7-9.3000109L494 I495 K496 G515 G516 K517L494-D512 HydrophobicContact CD2-CB 4.5Å; I495-D512 PolarHBondContact N-OD2 2.81Å; K496-D512 PolarHBondContact N-OD1 2.99Å; D512-G515 PolarHBondContact OD1-N 2.76Å; D512-G516 PolarHBondContact O-N 2.7Å; D512-K517 PolarHBondContact N-O 2.98Å; D512-K517 PolarHBondContact O-N 2.99Å
513V86.6Confident91.8Very high11 Ų1124 Ų247%0.06714%0.143CC..THydrogen-bonded Turntrans-65.1-47.1-171.5175.80000111K496 W498 R540 P541 K542K496-V513 PolarHBondContact O-N 3.05Å; W498-V513 HydrophobicContact CB-CG2 3.4Å; W498-V513 VanDerWaalsContact CB-CG2 3.4Å; W498-V513 HydrophobicContact CD2-CG2 4.36Å; W498-V513 HydrophobicContact CE3-CG2 4.28Å; W498-V513 HydrophobicContact CG-CG2 4.03Å; V513-R540 HydrophobicContact CG1-CB 4.4Å; V513-R540 WeakPolarHBondContact O-CA 3.27Å; V513-P541 WeakPolarHBondContact CA-O 3.4Å; V513-P541 WeakPolarHBondContact CG2-O 3.32Å; V513-K542 HydrophobicContact CG2-CB 4.22Å; V513-K542 HydrophobicContact CG2-CG 4.17Å
514E84.1Confident91.6Very high95 Ų9526.8 Ų26.844%0.44416%0.158SC..THydrogen-bonded Turntrans-84.6-29.4-179.4-75.6174.9-163.400111.3I495 K496 G516I495-E514 HydrophobicContact CB-CB 4.16Å; I495-E514 HydrophobicContact CG2-CB 3.64Å; K496-E514 HydrophobicContact CB-CB 3.98Å; K496-E514 HydrophobicContact CB-CG 4.04Å; K496-E514 HydrophobicContact CD-CG 3.87Å; K496-E514 WeakPolarHBondContact CD-OE1 3.42Å; K496-E514 IonicContact NZ-OE1 3.98Å; K496-E514 PolarHBondContact NZ-OE1 3.02Å; E514-G516 VanDerWaalsContact C-N 3.27Å; E514-G516 PolarHBondContact O-N 2.74Å
515G83.3Confident91.3Very high18 Ų1830.9 Ų30.919%0.18617%0.165CC..THydrogen-bonded Turntrans-72-16.4173.300000114.7D512 K517D512-G515 PolarHBondContact OD1-N 2.76Å; G515-K517 VanDerWaalsContact C-N 3.29Å; G515-K517 WeakPolarHBondContact O-CG 3.39Å; G515-K517 PolarHBondContact O-N 2.9Å
516G87.5Confident91Very high18 Ų1832.5 Ų32.519%0.18618%0.176CC..THydrogen-bonded Turntrans64.531.3178.700000113.4D512 E514 A538D512-G516 PolarHBondContact O-N 2.7Å; E514-G516 VanDerWaalsContact C-N 3.27Å; E514-G516 PolarHBondContact O-N 2.74Å; G516-A538 CarbonylContact C-O 3.55Å; G516-A538 WeakPolarHBondContact CA-O 3.43Å; G516-A538 PolarHBondContact O-N 3.43Å
517K90.8Very high90.6Very high75 Ų7537.3 Ų37.333%0.32620%0.204SC..EExtended strand (participates in β ladder)trans-139.3149.9-170.8-70.1168.1-167.7170.90111.6D512 G515 W519D512-K517 PolarHBondContact N-O 2.98Å; D512-K517 PolarHBondContact O-N 2.99Å; G515-K517 VanDerWaalsContact C-N 3.29Å; G515-K517 WeakPolarHBondContact O-CG 3.39Å; G515-K517 PolarHBondContact O-N 2.9Å; K517-W519 HydrophobicContact CB-CZ2 4.47Å; K517-W519 HydrophobicContact CD-CH2 4.3Å; K517-W519 HydrophobicContact CD-CZ2 3.6Å
518L92.9Very high90.1Very high0 Ų034.8 Ų34.80%019%0.194CC..EExtended strand (participates in β ladder)trans-103.2126.8164.7-75.4153.5000108.3V509 V510 L535 C536 P541 V544 F554V509-L518 HydrophobicContact CG1-CB 4.42Å; V509-L518 HydrophobicContact CG1-CD2 3.98Å; V510-L518 WeakPolarHBondContact O-CA 3.41Å; L518-L535 HydrophobicContact CB-CB 4.26Å; L518-L535 WeakPolarHBondContact O-CB 3.33Å; L518-L535 PolarHBondContact O-N 3.41Å; L518-C536 WeakPolarHBondContact CD1-SG 3.2Å; L518-C536 PolarHBondContact N-O 2.86Å; L518-P541 HydrophobicContact CG-CB 4.36Å; L518-V544 HydrophobicContact CD2-CG1 3.5Å; L518-V544 VanDerWaalsContact CD2-CG1 3.5Å; L518-F554 HydrophobicContact CD1-CB 4.14Å; L518-F554 HydrophobicContact CD1-CD1 3.49Å; L518-F554 VanDerWaalsContact CD1-CD1 3.49Å; L518-F554 HydrophobicContact CD1-CD2 3.95Å; L518-F554 HydrophobicContact CD1-CE1 3.78Å; L518-F554 HydrophobicContact CD1-CE2 4.21Å; L518-F554 HydrophobicContact CD1-CG 3.59Å; L518-F554 HydrophobicContact CD1-CZ 4.13Å
519W94Very high89.6Confident14 Ų1437 Ų375%0.05321%0.207CC..EExtended strand (participates in β ladder)trans-110.9135.3-177.9-65.8105.9000110.4Q493 L494 V509 V510 K517 Y532 R534Q493-W519 HydrophobicContact CB-CH2 4.27Å; Q493-W519 HydrophobicContact CB-CZ2 4.14Å; L494-W519 HydrophobicContact CD2-CG 4.38Å; V509-W519 CarbonylContact C-O 3.56Å; V509-W519 VanDerWaalsContact CA-O 3.25Å; V509-W519 WeakPolarHBondContact CA-O 3.49Å; V510-W519 PolarHBondContact N-O 3.37Å; V510-W519 PolarHBondContact O-N 2.9Å; K517-W519 HydrophobicContact CB-CZ2 4.47Å; K517-W519 HydrophobicContact CD-CH2 4.3Å; K517-W519 HydrophobicContact CD-CZ2 3.6Å; W519-Y532 HydrophobicContact CB-CD2 4.4Å; W519-Y532 HydrophobicContact CB-CE2 3.57Å; W519-Y532 AromaticContact CD2-CE1 3.88Å; W519-Y532 HydrophobicContact CD2-CE1 3.88Å; W519-Y532 AromaticContact CD2-CE2 3.89Å; W519-Y532 HydrophobicContact CD2-CE2 3.89Å; W519-Y532 AromaticContact CD2-CZ 3.33Å; W519-Y532 AromaticContact CE2-CZ 3.87Å; W519-Y532 HydrophobicContact CE3-CD1 4.1Å; W519-Y532 AromaticContact CE3-CE1 3.4Å; W519-Y532 HydrophobicContact CE3-CE1 3.4Å; W519-Y532 VanDerWaalsContact CE3-CE1 3.4Å; W519-Y532 AromaticContact CE3-CE2 3.9Å; W519-Y532 HydrophobicContact CE3-CE2 3.9Å; W519-Y532 AromaticContact CE3-CZ 3.33Å; W519-Y532 AromaticContact CG-CE2 3.77Å; W519-Y532 HydrophobicContact CG-CE2 3.77Å; W519-Y532 AromaticContact CG-CZ 3.64Å; W519-Y532 VanDerWaalsContact CG-OH 3.22Å; W519-Y532 AromaticContact CH2-CE1 3.99Å; W519-Y532 HydrophobicContact CH2-CE1 3.99Å; W519-Y532 HydrophobicContact CZ2-CE1 4.4Å; W519-Y532 HydrophobicContact CZ3-CD1 4.16Å; W519-Y532 AromaticContact CZ3-CE1 3.47Å; W519-Y532 HydrophobicContact CZ3-CE1 3.47Å; W519-Y532 VanDerWaalsContact CZ3-CE1 3.47Å; W519-Y532 AromaticContact CZ3-CZ 3.87Å; W519-Y532 PolarHBondContact NE1-OH 3.02Å; W519-R534 HydrophobicContact CE3-CB 4.01Å; W519-R534 HydrophobicContact CH2-CB 4.42Å; W519-R534 HydrophobicContact CZ3-CB 3.81Å
520C93.9Very high89.2Confident14 Ų1441.3 Ų41.310%0.09523%0.234CC..EExtended strand (participates in β ladder)trans-101.8124.5173.1-1760000109.8M503 Q507 F508 Y532 N533 L535M503-C520 WeakPolarHBondContact CE-SG 3.45Å; Q507-C520 PolarHBondContact OE1-SG 3.03Å; F508-C520 CarbonylContact O-C 3.48Å; F508-C520 WeakPolarHBondContact O-CA 3.41Å; C520-Y532 WeakPolarHBondContact O-CA 3.33Å; C520-N533 PolarHBondContact N-O 3.26Å; C520-N533 PolarHBondContact O-N 2.92Å; C520-L535 HydrophobicContact CB-CB 4.5Å
521L93.9Very high88.7Confident2 Ų242.8 Ų42.81%0.0124%0.244CC..EExtended strand (participates in β ladder)trans-123.5117.4-173.1-178.577.1000109.7V477 H490 Q507 F508 V523 V529 S531 Y532V477-L521 HydrophobicContact CB-CD2 4.42Å; V477-L521 HydrophobicContact CG1-CD2 3.87Å; H490-L521 HydrophobicContact CB-CD1 4.18Å; H490-L521 HydrophobicContact CB-CD2 4.45Å; Q507-L521 CarbonylContact C-O 3.55Å; Q507-L521 WeakPolarHBondContact CA-O 3.49Å; F508-L521 HydrophobicContact CB-CB 4.31Å; F508-L521 PolarHBondContact N-O 3.31Å; F508-L521 PolarHBondContact O-N 3.09Å; L521-V523 HydrophobicContact CD2-CG2 3.89Å; L521-V523 HydrophobicContact CG-CG2 3.83Å; L521-V529 HydrophobicContact CD1-CB 4.37Å; L521-V529 HydrophobicContact CD1-CG1 3.39Å; L521-V529 HydrophobicContact CD1-CG2 4.07Å; L521-S531 CarbonylContact C-O 3.46Å; L521-S531 WeakPolarHBondContact CA-O 3.49Å; L521-Y532 HydrophobicContact CB-CD2 4.48Å; L521-Y532 HydrophobicContact CD1-CD2 3.79Å; L521-Y532 HydrophobicContact CD1-CG 4.47Å
522A92.8Very high88.5Confident17 Ų1744.7 Ų44.714%0.1425%0.251CS..EExtended strand (participates in β ladder)trans-100.7133.2170.900000110Q507 V530 S531Q507-A522 HydrophobicContact CG-CB 3.87Å; A522-V530 PolarHBondContact O-N 3.17Å; A522-S531 WeakPolarHBondContact CB-OG 3.31Å; A522-S531 PolarHBondContact N-O 2.88Å; A522-S531 PolarHBondContact O-N 3.25Å
523V92.3Very high88.4Confident19 Ų1949.5 Ų49.512%0.11528%0.277CS..EExtended strand (participates in β ladder)trans-131.4125.3-174-178.40000108.7L466 V479 V487 A488 F508 L521 G528 V529L466-V523 HydrophobicContact CD1-CB 4.39Å; L466-V523 HydrophobicContact CD1-CG1 4.31Å; V479-V523 HydrophobicContact CB-CG1 4.27Å; V479-V523 HydrophobicContact CG1-CG1 3.99Å; V479-V523 HydrophobicContact CG2-CG1 4.29Å; V479-V523 HydrophobicContact CG2-CG2 4.01Å; V487-V523 HydrophobicContact CG1-CG1 4.11Å; A488-V523 HydrophobicContact CB-CG1 4.22Å; F508-V523 HydrophobicContact CD2-CG2 4.31Å; F508-V523 HydrophobicContact CE2-CG2 4.49Å; L521-V523 HydrophobicContact CD2-CG2 3.89Å; L521-V523 HydrophobicContact CG-CG2 3.83Å; V523-G528 CarbonylContact C-O 3.55Å; V523-G528 WeakPolarHBondContact CA-O 3.42Å; V523-V529 HydrophobicContact CG2-CG2 4.46Å
524D89.1Confident88.6Confident66 Ų6656.3 Ų56.335%0.35330%0.302SS..EExtended strand (participates in β ladder)trans-98.7144.2171.2-179.1-92.8000110S526 V527 G528 V530D524-S526 VanDerWaalsContact C-N 3.27Å; D524-S526 PolarHBondContact O-N 2.84Å; D524-S526 WeakPolarHBondContact OD1-CA 3.4Å; D524-S526 WeakPolarHBondContact OD1-CB 3.45Å; D524-S526 PolarHBondContact OD1-N 3Å; D524-S526 PolarHBondContact OD1-OG 2.82Å; D524-V527 HydrophobicContact CB-CB 4.28Å; D524-V527 PolarHBondContact OD1-N 3.37Å; D524-V527 VanDerWaalsContact OD1-N 3.1Å; D524-G528 PolarHBondContact N-O 2.79Å; D524-G528 WeakPolarHBondContact O-CA 3.26Å; D524-G528 PolarHBondContact O-N 2.85Å; D524-V530 HydrophobicContact CB-CG2 3.39Å
525R86.6Confident88.9Confident150 Ų15053 Ų5357%0.56629%0.287SS*.THydrogen-bonded Turntrans-64.2-29.9-177.4-79172.5172.4-156.7-4.1113.7Q464 L466Q464-R525 PolarHBondContact O-NH2 2.92Å; L466-R525 HydrophobicContact CD1-CG 4.33Å; L466-R525 HydrophobicContact CD2-CG 3.74Å; L466-R525 HydrophobicContact CG-CG 4.34Å
526S83.3Confident89.2Confident107 Ų10752.6 Ų52.675%0.74828%0.281SS*.THydrogen-bonded Turntrans-98.2-33.4-175.466.30000113D524D524-S526 VanDerWaalsContact C-N 3.27Å; D524-S526 PolarHBondContact O-N 2.84Å; D524-S526 WeakPolarHBondContact OD1-CA 3.4Å; D524-S526 WeakPolarHBondContact OD1-CB 3.45Å; D524-S526 PolarHBondContact OD1-N 3Å; D524-S526 PolarHBondContact OD1-OG 2.82Å
527V82.9Confident89.2Confident112 Ų11254.8 Ų54.868%0.67929%0.294SS*.THydrogen-bonded Turntrans-99.7-21.3-174.7-173.30000112.7D524 V530D524-V527 HydrophobicContact CB-CB 4.28Å; D524-V527 PolarHBondContact OD1-N 3.37Å; D524-V527 VanDerWaalsContact OD1-N 3.1Å; V527-V530 HydrophobicContact CB-CG2 4.43Å
528G84.9Confident88.9Confident8 Ų851.8 Ų51.88%0.08228%0.283CS..EExtended strand (participates in β ladder)trans85.2-136.7-171.900000111.4V523 D524 V530V523-G528 CarbonylContact C-O 3.55Å; V523-G528 WeakPolarHBondContact CA-O 3.42Å; D524-G528 PolarHBondContact N-O 2.79Å; D524-G528 WeakPolarHBondContact O-CA 3.26Å; D524-G528 PolarHBondContact O-N 2.85Å; G528-V530 PolarHBondContact O-N 2.76Å
529V85.9Confident88.5Confident47 Ų4754.6 Ų54.629%0.28530%0.3SS..EExtended strand (participates in β ladder)trans-71.6116.3-177.91800000110.5A488 H490 L521 V523A488-V529 HydrophobicContact CB-CG2 4.05Å; H490-V529 HydrophobicContact CB-CG2 4.06Å; L521-V529 HydrophobicContact CD1-CB 4.37Å; L521-V529 HydrophobicContact CD1-CG1 3.39Å; L521-V529 HydrophobicContact CD1-CG2 4.07Å; V523-V529 HydrophobicContact CG2-CG2 4.46Å
530V85.8Confident87.9Confident91 Ų9160.1 Ų60.155%0.55232%0.321SS*.EExtended strand (participates in β ladder)trans-96.2-36.6-178.4-176.40000112A522 D524 V527 G528A522-V530 PolarHBondContact O-N 3.17Å; D524-V530 HydrophobicContact CB-CG2 3.39Å; V527-V530 HydrophobicContact CB-CG2 4.43Å; G528-V530 PolarHBondContact O-N 2.76Å
531S86.6Confident87.6Confident33 Ų3359.5 Ų59.523%0.23132%0.316CS..EExtended strand (participates in β ladder)trans-145.7146176.574.20000111.8L521 A522L521-S531 CarbonylContact C-O 3.46Å; L521-S531 WeakPolarHBondContact CA-O 3.49Å; A522-S531 WeakPolarHBondContact CB-OG 3.31Å; A522-S531 PolarHBondContact N-O 2.88Å; A522-S531 PolarHBondContact O-N 3.25Å
532Y88.9Confident87.4Confident40 Ų4062.5 Ų62.516%0.15733%0.33CS..EExtended strand (participates in β ladder)trans-143.4111.1175.8177.2-104.6000109.2H490 N492 Q493 L494 W519 C520 L521H490-Y532 AromaticContact CD2-CD2 3.74Å; H490-Y532 AromaticContact CD2-CE2 3.53Å; H490-Y532 AromaticContact CD2-CZ 3.93Å; H490-Y532 AromaticContact CE1-CD1 3.84Å; H490-Y532 AromaticContact CE1-CD2 3.83Å; H490-Y532 AromaticContact CE1-CG 3.59Å; H490-Y532 AromaticContact NE2-CD1 3.54Å; H490-Y532 AromaticContact NE2-CD2 3.3Å; H490-Y532 VanDerWaalsContact NE2-CD2 3.3Å; H490-Y532 WeakPolarHBondContact NE2-CD2 3.37Å; H490-Y532 AromaticContact NE2-CE1 3.49Å; H490-Y532 WeakPolarHBondContact NE2-CE1 3.19Å; H490-Y532 AromaticContact NE2-CE2 3.23Å; H490-Y532 WeakPolarHBondContact NE2-CE2 3.25Å; H490-Y532 AromaticContact NE2-CG 3.41Å; H490-Y532 AromaticContact NE2-CZ 3.29Å; H490-Y532 VanDerWaalsContact NE2-CZ 3.29Å; N492-Y532 PolarHBondContact O-OH 3.12Å; Q493-Y532 HydrophobicContact CB-CE1 4.12Å; L494-Y532 WeakPolarHBondContact CD2-OH 3.43Å; W519-Y532 HydrophobicContact CB-CD2 4.4Å; W519-Y532 HydrophobicContact CB-CE2 3.57Å; W519-Y532 AromaticContact CD2-CE1 3.88Å; W519-Y532 HydrophobicContact CD2-CE1 3.88Å; W519-Y532 AromaticContact CD2-CE2 3.89Å; W519-Y532 HydrophobicContact CD2-CE2 3.89Å; W519-Y532 AromaticContact CD2-CZ 3.33Å; W519-Y532 AromaticContact CE2-CZ 3.87Å; W519-Y532 HydrophobicContact CE3-CD1 4.1Å; W519-Y532 AromaticContact CE3-CE1 3.4Å; W519-Y532 HydrophobicContact CE3-CE1 3.4Å; W519-Y532 VanDerWaalsContact CE3-CE1 3.4Å; W519-Y532 AromaticContact CE3-CE2 3.9Å; W519-Y532 HydrophobicContact CE3-CE2 3.9Å; W519-Y532 AromaticContact CE3-CZ 3.33Å; W519-Y532 AromaticContact CG-CE2 3.77Å; W519-Y532 HydrophobicContact CG-CE2 3.77Å; W519-Y532 AromaticContact CG-CZ 3.64Å; W519-Y532 VanDerWaalsContact CG-OH 3.22Å; W519-Y532 AromaticContact CH2-CE1 3.99Å; W519-Y532 HydrophobicContact CH2-CE1 3.99Å; W519-Y532 HydrophobicContact CZ2-CE1 4.4Å; W519-Y532 HydrophobicContact CZ3-CD1 4.16Å; W519-Y532 AromaticContact CZ3-CE1 3.47Å; W519-Y532 HydrophobicContact CZ3-CE1 3.47Å; W519-Y532 VanDerWaalsContact CZ3-CE1 3.47Å; W519-Y532 AromaticContact CZ3-CZ 3.87Å; W519-Y532 PolarHBondContact NE1-OH 3.02Å; C520-Y532 WeakPolarHBondContact O-CA 3.33Å; L521-Y532 HydrophobicContact CB-CD2 4.48Å; L521-Y532 HydrophobicContact CD1-CD2 3.79Å; L521-Y532 HydrophobicContact CD1-CG 4.47Å
533N90.5Very high87.3Confident102 Ų10263.1 Ų63.155%0.54533%0.329SS..EExtended strand (participates in β ladder)trans-135.5149.2-174.3-64.8-53.3000110.6C520 L535C520-N533 PolarHBondContact N-O 3.26Å; C520-N533 PolarHBondContact O-N 2.92Å; N533-L535 PolarHBondContact O-N 2.91Å
534R91Very high87.4Confident155 Ų15562.9 Ų62.959%0.58533%0.327SS*.EExtended strand (participates in β ladder)trans-71.4128.2172.1-179.1-178.162.6165-4.6109.4W519 S537W519-R534 HydrophobicContact CE3-CB 4.01Å; W519-R534 HydrophobicContact CH2-CB 4.42Å; W519-R534 HydrophobicContact CZ3-CB 3.81Å; R534-S537 PolarHBondContact NH1-OG 3.22Å
535L89.3Confident87.6Confident24 Ų2460.3 Ų60.313%0.12631%0.314CS..EExtended strand (participates in β ladder)trans-83.1-56.7172.8-175.863.6000110.7V509 L518 C520 N533 V552 V580V509-L535 HydrophobicContact CG1-CD2 3.88Å; V509-L535 HydrophobicContact CG2-CD2 4.09Å; L518-L535 HydrophobicContact CB-CB 4.26Å; L518-L535 WeakPolarHBondContact O-CB 3.33Å; L518-L535 PolarHBondContact O-N 3.41Å; C520-L535 HydrophobicContact CB-CB 4.5Å; N533-L535 PolarHBondContact O-N 2.91Å; L535-V552 HydrophobicContact CD2-CG2 4.27Å; L535-V580 HydrophobicContact CD2-CG1 3.81Å; L535-V580 HydrophobicContact CG-CG1 4.32Å; L535-V580 HydrophobicContact CG-CG2 4.35Å
536C89.5Confident88Confident11 Ų1154 Ų547%0.07429%0.293CS..EExtended strand (participates in β ladder)trans-157.4169.1173.8650000111.5L518 V580L518-C536 WeakPolarHBondContact CD1-SG 3.2Å; L518-C536 PolarHBondContact N-O 2.86Å; C536-V580 HydrophobicContact CB-CG2 4.14Å
537S88.4Confident88.4Confident64 Ų6449.4 Ų49.445%0.44826%0.26SS..EExtended strand (participates in β ladder)trans-98.6140.6170.8-65.10000109.5R534R534-S537 PolarHBondContact NH1-OG 3.22Å
538A84.7Confident88.6Confident12 Ų1248.8 Ų48.810%0.09927%0.267CS..  trans-146.7156.9-179.400000111.1G516 R540 P541 F554G516-A538 CarbonylContact C-O 3.55Å; G516-A538 WeakPolarHBondContact CA-O 3.43Å; G516-A538 PolarHBondContact O-N 3.43Å; A538-R540 PolarHBondContact O-N 3.41Å; A538-P541 HydrophobicContact CB-CB 3.99Å; A538-P541 HydrophobicContact CB-CG 4.05Å; A538-P541 WeakPolarHBondContact O-CD 3.45Å; A538-F554 HydrophobicContact CB-CD2 4.13Å; A538-F554 HydrophobicContact CB-CE2 3.55Å; A538-F554 HydrophobicContact CB-CZ 4.24Å
539V83.9Confident88.8Confident59 Ų5952.2 Ų52.236%0.35829%0.294SS..SBendtrans-82108.2178-1780000109.3Q556 G557V539-Q556 CarbonylContact O-C 3.53Å; V539-Q556 WeakPolarHBondContact O-CA 3.45Å; V539-Q556 WeakPolarHBondContact O-CB 3.42Å; V539-G557 WeakPolarHBondContact CB-O 3.3Å; V539-G557 WeakPolarHBondContact CG1-O 3.3Å; V539-G557 PolarHBondContact O-N 3.06Å
540R81.5Confident89Confident130 Ų13050.2 Ų50.249%0.49128%0.283SS..SBendtrans44.759.3180-64.4-177.270.7-168.14.2113.9V513 A538 K542V513-R540 HydrophobicContact CG1-CB 4.4Å; V513-R540 WeakPolarHBondContact O-CA 3.27Å; A538-R540 PolarHBondContact O-N 3.41Å; R540-K542 PolarHBondContact O-N 2.89Å
541P88.8Confident89.3Confident0 Ų047.5 Ų47.50%027%0.267CS..  trans-66.1128.1-179.529.6-34000110.4S511 V513 L518 A538 F554 T555S511-P541 WeakPolarHBondContact CB-O 3.12Å; V513-P541 WeakPolarHBondContact CA-O 3.4Å; V513-P541 WeakPolarHBondContact CG2-O 3.32Å; L518-P541 HydrophobicContact CG-CB 4.36Å; A538-P541 HydrophobicContact CB-CB 3.99Å; A538-P541 HydrophobicContact CB-CG 4.05Å; A538-P541 WeakPolarHBondContact O-CD 3.45Å; P541-F554 HydrophobicContact CB-CD2 4.38Å; P541-T555 VanDerWaalsContact CA-O 3.23Å; P541-T555 WeakPolarHBondContact CA-O 3.35Å
542K87.9Confident89.6Confident66 Ų6646 Ų4629%0.28726%0.256SS..  trans-116.9-70.2-175-168.2175.5-179.5-175.70113.2W498 G499 S511 V513 R540 T555W498-K542 HydrophobicContact CB-CG 4.49Å; W498-K542 HydrophobicContact CD2-CD 4.43Å; W498-K542 HydrophobicContact CD2-CG 3.97Å; W498-K542 HydrophobicContact CG-CG 3.78Å; G499-K542 WeakPolarHBondContact CA-O 3.28Å; G499-K542 PolarHBondContact N-O 3.02Å; S511-K542 PolarHBondContact OG-O 3.28Å; V513-K542 HydrophobicContact CG2-CB 4.22Å; V513-K542 HydrophobicContact CG2-CG 4.17Å; R540-K542 PolarHBondContact O-N 2.89Å; K542-T555 PolarHBondContact N-O 3.1Å; K542-T555 PolarHBondContact N-OG1 2.9Å
543F91.3Very high89.8Confident30 Ų3045.2 Ų45.213%0.13225%0.253CS..  trans-92.8143.4178.3-55.9-73.7000110.1W498 F554 T555 I603 T604 M606W498-F543 AromaticContact NE1-CE1 3.64Å; F543-F554 CarbonylContact O-C 3.55Å; F543-F554 WeakPolarHBondContact O-CA 3.35Å; F543-T555 HydrophobicContact CB-CG2 4.15Å; F543-T555 HydrophobicContact CD2-CG2 4.14Å; F543-T555 PolarHBondContact N-OG1 3.24Å; F543-T555 PolarHBondContact O-N 3.46Å; F543-I603 HydrophobicContact CD2-CG2 4.3Å; F543-I603 WeakPolarHBondContact CE2-O 3.46Å; F543-T604 WeakPolarHBondContact CD1-O 3.24Å; F543-T604 WeakPolarHBondContact CE1-O 3.44Å; F543-T604 WeakPolarHBondContact CZ-O 3.47Å; F543-M606 HydrophobicContact CB-CG 4.22Å; F543-M606 HydrophobicContact CB-SD 3.95Å
544V93.9Very high89.9Confident13 Ų1340.4 Ų40.48%0.07923%0.227CC..EExtended strand (participates in β ladder)trans-138.8145.3-178.5-59.50000110G499 T501 L518 Y553 F554G499-V544 VanDerWaalsContact C-CG2 3.48Å; T501-V544 HydrophobicContact CG2-CB 4.22Å; T501-V544 HydrophobicContact CG2-CG2 3.94Å; L518-V544 HydrophobicContact CD2-CG1 3.5Å; L518-V544 VanDerWaalsContact CD2-CG1 3.5Å; V544-Y553 CarbonylContact C-O 3.56Å; V544-Y553 VanDerWaalsContact CA-O 3.25Å; V544-Y553 WeakPolarHBondContact CA-O 3.4Å; V544-F554 HydrophobicContact CG1-CB 3.89Å
545T94.8Very high89.7Confident13 Ų1333.1 Ų33.18%0.0820%0.2CC..EExtended strand (participates in β ladder)trans-148.6160.7171.2-1760000109.3V552 Y553 M606 C607 V608 L614T545-V552 CarbonylContact O-C 3.2Å; T545-V552 WeakPolarHBondContact O-CA 3.24Å; T545-Y553 HydrophobicContact CG2-CD2 4.44Å; T545-Y553 PolarHBondContact N-O 3.39Å; T545-Y553 PolarHBondContact O-N 2.97Å; T545-M606 HydrophobicContact CG2-CB 3.99Å; T545-M606 HydrophobicContact CG2-CE 4.22Å; T545-C607 WeakPolarHBondContact OG1-CA 3.28Å; T545-V608 HydrophobicContact CG2-CG2 3.76Å; T545-V608 PolarHBondContact OG1-N 3.36Å; T545-L614 HydrophobicContact CG2-CD1 3.56Å
546C93.9Very high89.3Confident16 Ų1633.5 Ų33.511%0.10820%0.201CC..EExtended strand (participates in β ladder)trans-126.9145.2179.1-171.40000110.3T501 T551 V552T501-C546 HydrophobicContact CG2-CB 4.05Å; T501-C546 PolarHBondContact OG1-N 2.71Å; C546-T551 VanDerWaalsContact CA-O 3.3Å; C546-T551 WeakPolarHBondContact CA-O 2.97Å; C546-T551 PolarHBondContact SG-O 3.42Å; C546-T551 VanDerWaalsContact SG-O 3.38Å; C546-V552 HydrophobicContact CB-CG2 4.37Å
547D91.6Very high88.3Confident11 Ų1133.5 Ų33.56%0.05920%0.202CC..  trans-90.3176.2171.174.95.2000112.4P504 A549 G550 T551 Y553 V608P504-D547 WeakPolarHBondContact CG-O 3.37Å; D547-A549 PolarHBondContact O-N 3.23Å; D547-A549 WeakPolarHBondContact OD1-CA 3.35Å; D547-A549 WeakPolarHBondContact OD1-CB 3.35Å; D547-A549 PolarHBondContact OD1-N 3.26Å; D547-G550 PolarHBondContact O-N 3.47Å; D547-G550 PolarHBondContact OD1-N 2.91Å; D547-T551 PolarHBondContact N-O 3.49Å; D547-T551 WeakPolarHBondContact OD1-CB 3.37Å; D547-T551 PolarHBondContact OD1-N 2.91Å; D547-T551 PolarHBondContact OD1-OG1 3.18Å; D547-T551 WeakPolarHBondContact OD2-CB 3.15Å; D547-T551 PolarHBondContact OD2-OG1 3.41Å; D547-Y553 HydrophobicContact CB-CE2 4.11Å; D547-V608 HydrophobicContact CB-CB 4.39Å; D547-V608 HydrophobicContact CB-CG1 3.81Å; D547-V608 HydrophobicContact CB-CG2 4.34Å
548A88.4Confident86.9Confident100 Ų10031.7 Ų31.783%0.82619%0.188SC*.THydrogen-bonded Turntrans-67.2-18.1177.900000114G550A548-G550 VanDerWaalsContact C-N 3.34Å
549A88.9Confident84.9Confident80 Ų8033.5 Ų33.566%0.66120%0.203SC*.THydrogen-bonded Turntrans-84.2-11.7176.600000112.5D547D547-A549 PolarHBondContact O-N 3.23Å; D547-A549 WeakPolarHBondContact OD1-CA 3.35Å; D547-A549 WeakPolarHBondContact OD1-CB 3.35Å; D547-A549 PolarHBondContact OD1-N 3.26Å
550G89.6Confident82.8Confident4 Ų434.9 Ų34.94%0.04121%0.208CC..SBendtrans92.36.6-175.100000113.9D547 A548 V552 T582D547-G550 PolarHBondContact O-N 3.47Å; D547-G550 PolarHBondContact OD1-N 2.91Å; A548-G550 VanDerWaalsContact C-N 3.34Å; G550-V552 PolarHBondContact O-N 3.47Å; G550-T582 WeakPolarHBondContact O-CG2 3.48Å
551T91.8Very high80.3Confident35 Ų3536.3 Ų36.322%0.21523%0.225CC..PPolyproline II helixtrans-70.4127.1171.9-44.10000108.9C546 D547 Y553C546-T551 VanDerWaalsContact CA-O 3.3Å; C546-T551 WeakPolarHBondContact CA-O 2.97Å; C546-T551 PolarHBondContact SG-O 3.42Å; C546-T551 VanDerWaalsContact SG-O 3.38Å; D547-T551 PolarHBondContact N-O 3.49Å; D547-T551 WeakPolarHBondContact OD1-CB 3.37Å; D547-T551 PolarHBondContact OD1-N 2.91Å; D547-T551 PolarHBondContact OD1-OG1 3.18Å; D547-T551 WeakPolarHBondContact OD2-CB 3.15Å; D547-T551 PolarHBondContact OD2-OG1 3.41Å; T551-Y553 HydrophobicContact CG2-CE1 4.45Å; T551-Y553 HydrophobicContact CG2-CE2 4.14Å
552V93.5Very high77.7Confident1 Ų144.6 Ų44.61%0.00626%0.262CS..EExtended strand (participates in β ladder)trans-99.9125.1177178.70000109.2T501 M503 V509 L535 T545 C546 G550 S579 V580T501-V552 HydrophobicContact CG2-CG1 4.37Å; M503-V552 HydrophobicContact CG-CG2 4.41Å; M503-V552 HydrophobicContact SD-CG2 4.19Å; V509-V552 HydrophobicContact CB-CG2 4.49Å; V509-V552 HydrophobicContact CG1-CG1 4.09Å; V509-V552 HydrophobicContact CG2-CG2 4.12Å; L535-V552 HydrophobicContact CD2-CG2 4.27Å; T545-V552 CarbonylContact O-C 3.2Å; T545-V552 WeakPolarHBondContact O-CA 3.24Å; C546-V552 HydrophobicContact CB-CG2 4.37Å; G550-V552 PolarHBondContact O-N 3.47Å; V552-S579 CarbonylContact O-C 3.54Å; V552-S579 VanDerWaalsContact O-CA 3.27Å; V552-S579 WeakPolarHBondContact O-CA 3.4Å; V552-V580 HydrophobicContact CB-CG1 3.75Å; V552-V580 HydrophobicContact CG1-CG1 4.3Å; V552-V580 PolarHBondContact N-O 3Å; V552-V580 PolarHBondContact O-N 3.23Å
553Y92.7Very high75Confident24 Ų2450.3 Ų50.39%0.09429%0.289CS..EExtended strand (participates in β ladder)trans-100.6140.2172.8-60.2-86.9000109.8V544 T545 D547 T551 G578 L590 V608 L614V544-Y553 CarbonylContact C-O 3.56Å; V544-Y553 VanDerWaalsContact CA-O 3.25Å; V544-Y553 WeakPolarHBondContact CA-O 3.4Å; T545-Y553 HydrophobicContact CG2-CD2 4.44Å; T545-Y553 PolarHBondContact N-O 3.39Å; T545-Y553 PolarHBondContact O-N 2.97Å; D547-Y553 HydrophobicContact CB-CE2 4.11Å; T551-Y553 HydrophobicContact CG2-CE1 4.45Å; T551-Y553 HydrophobicContact CG2-CE2 4.14Å; Y553-G578 VanDerWaalsContact CA-O 3.32Å; Y553-G578 WeakPolarHBondContact CA-O 3.42Å; Y553-L590 HydrophobicContact CD1-CD1 3.86Å; Y553-L590 HydrophobicContact CE1-CD1 3.65Å; Y553-V608 HydrophobicContact CD2-CG2 3.93Å; Y553-V608 HydrophobicContact CE2-CG2 4.15Å; Y553-L614 HydrophobicContact CD1-CD2 4.48Å; Y553-L614 HydrophobicContact CG-CD1 4.4Å
554F91.6Very high72.4Confident0 Ų058.5 Ų58.50%033%0.325CS..EExtended strand (participates in β ladder)trans-147.2147.1-179.261.1-87.5000112.2L518 A538 P541 F543 V544 Q556 I577 G578 V580 L586L518-F554 HydrophobicContact CD1-CB 4.14Å; L518-F554 HydrophobicContact CD1-CD1 3.49Å; L518-F554 VanDerWaalsContact CD1-CD1 3.49Å; L518-F554 HydrophobicContact CD1-CD2 3.95Å; L518-F554 HydrophobicContact CD1-CE1 3.78Å; L518-F554 HydrophobicContact CD1-CE2 4.21Å; L518-F554 HydrophobicContact CD1-CG 3.59Å; L518-F554 HydrophobicContact CD1-CZ 4.13Å; A538-F554 HydrophobicContact CB-CD2 4.13Å; A538-F554 HydrophobicContact CB-CE2 3.55Å; A538-F554 HydrophobicContact CB-CZ 4.24Å; P541-F554 HydrophobicContact CB-CD2 4.38Å; F543-F554 CarbonylContact O-C 3.55Å; F543-F554 WeakPolarHBondContact O-CA 3.35Å; V544-F554 HydrophobicContact CG1-CB 3.89Å; F554-Q556 HydrophobicContact CD2-CB 4.24Å; F554-Q556 HydrophobicContact CE2-CB 4.06Å; F554-Q556 HydrophobicContact CE2-CG 4.43Å; F554-I577 CarbonylContact O-C 3.6Å; F554-I577 WeakPolarHBondContact O-CA 3.27Å; F554-G578 PolarHBondContact N-O 3.14Å; F554-G578 PolarHBondContact O-N 3.17Å; F554-V580 HydrophobicContact CD1-CG1 4.24Å; F554-V580 HydrophobicContact CE1-CB 4.11Å; F554-V580 HydrophobicContact CE1-CG1 3.96Å; F554-L586 HydrophobicContact CE1-CD2 4.33Å; F554-L586 HydrophobicContact CZ-CD2 3.9Å
555T87.4Confident69.4Low2 Ų269.6 Ų69.61%0.01237%0.365CS..EExtended strand (participates in β ladder)trans-79134.1169580000109.7P541 K542 F543 S576 I603 M606P541-T555 VanDerWaalsContact CA-O 3.23Å; P541-T555 WeakPolarHBondContact CA-O 3.35Å; K542-T555 PolarHBondContact N-O 3.1Å; K542-T555 PolarHBondContact N-OG1 2.9Å; F543-T555 HydrophobicContact CB-CG2 4.15Å; F543-T555 HydrophobicContact CD2-CG2 4.14Å; F543-T555 PolarHBondContact N-OG1 3.24Å; F543-T555 PolarHBondContact O-N 3.46Å; T555-S576 CarbonylContact C-O 3.59Å; T555-S576 WeakPolarHBondContact CA-O 3.41Å; T555-I603 HydrophobicContact CG2-CB 4.49Å; T555-I603 HydrophobicContact CG2-CD1 4.42Å; T555-I603 HydrophobicContact CG2-CG2 3.86Å; T555-M606 HydrophobicContact CG2-SD 3.53Å; T555-M606 VanDerWaalsContact CG2-SD 3.53Å
556Q81.8Confident66.8Low33 Ų3377.8 Ų77.815%0.15440%0.403CS..EExtended strand (participates in β ladder)trans-125.9145.317063.8-176.8-0.900110.1V539 F554 F575 S576V539-Q556 CarbonylContact O-C 3.53Å; V539-Q556 WeakPolarHBondContact O-CA 3.45Å; V539-Q556 WeakPolarHBondContact O-CB 3.42Å; F554-Q556 HydrophobicContact CD2-CB 4.24Å; F554-Q556 HydrophobicContact CE2-CB 4.06Å; F554-Q556 HydrophobicContact CE2-CG 4.43Å; Q556-F575 WeakPolarHBondContact O-CA 3.48Å; Q556-S576 WeakPolarHBondContact CG-OG 3.37Å; Q556-S576 PolarHBondContact N-O 2.66Å; Q556-S576 PolarHBondContact NE2-OG 3.48Å; Q556-S576 PolarHBondContact O-N 3.49Å
557G68.5Low64Low10 Ų1084.2 Ų84.210%0.10344%0.436CS..EExtended strand (participates in β ladder)trans-71.6133.1172.500000110.3V539 A559V539-G557 WeakPolarHBondContact CB-O 3.3Å; V539-G557 WeakPolarHBondContact CG1-O 3.3Å; V539-G557 PolarHBondContact O-N 3.06Å; G557-A559 PolarHBondContact O-N 2.88Å
558L59.4Low60.9Low26 Ų2688 Ų8814%0.13645%0.453CS..  trans-75.9109.4170.5-64.7165.9000107.8L560 G574 S576 F594L558-L560 VanDerWaalsContact C-N 3.31Å; L558-L560 PolarHBondContact O-N 3.12Å; L558-G574 WeakPolarHBondContact CB-O 3.39Å; L558-G574 WeakPolarHBondContact CD1-O 3.46Å; L558-G574 WeakPolarHBondContact CG-O 3.35Å; L558-G574 PolarHBondContact N-O 3.43Å; L558-S576 WeakPolarHBondContact CD2-OG 3.38Å; L558-F594 HydrophobicContact CB-CZ 4.49Å; L558-F594 HydrophobicContact CD1-CD2 4.4Å; L558-F594 HydrophobicContact CD1-CE2 3.55Å; L558-F594 HydrophobicContact CD1-CZ 3.81Å
559A42.4Very low58.1Low51 Ų5188.3 Ų88.342%0.42145%0.447SS..  trans-69.294.8159.800000107.2G557 N561 F571G557-A559 PolarHBondContact O-N 2.88Å; A559-N561 PolarHBondContact O-N 3.33Å; A559-N561 VanDerWaalsContact O-N 3.07Å; A559-F571 HydrophobicContact CB-CE1 3.68Å; A559-F571 HydrophobicContact CB-CZ 4.47Å
560L38.1Very low55.2Low88 Ų8891.2 Ų91.246%0.46145%0.446SS..  trans-63.4110.4160.1-74.5172.6000106.3L558 F562 F594L558-L560 VanDerWaalsContact C-N 3.31Å; L558-L560 PolarHBondContact O-N 3.12Å; L560-F562 HydrophobicContact CB-CD2 4.01Å; L560-F562 HydrophobicContact CB-CE2 4.1Å; L560-F562 HydrophobicContact CD1-CE2 4.15Å; L560-F562 PolarHBondContact O-N 2.96Å; L560-F594 HydrophobicContact CD1-CE1 3.89Å; L560-F594 HydrophobicContact CD1-CZ 3.94Å; L560-F594 HydrophobicContact CD2-CE1 4.28Å; L560-F594 HydrophobicContact CD2-CE2 4.23Å; L560-F594 HydrophobicContact CD2-CZ 3.61Å; L560-F594 HydrophobicContact CG-CE1 4.37Å; L560-F594 HydrophobicContact CG-CZ 3.9Å
561N30.7Very low52.6Low160 Ų16095.6 Ų95.686%0.85647%0.465SS*.  trans-61.291.9164.9-89.4-17.5000107.5A559A559-N561 PolarHBondContact O-N 3.33Å; A559-N561 VanDerWaalsContact O-N 3.07Å
562F33.1Very low50Low174 Ų174101.3 Ų101.376%0.76349%0.489SS*.  trans-88.4112.1156.8-87-82.5000107.2L560 K564L560-F562 HydrophobicContact CB-CD2 4.01Å; L560-F562 HydrophobicContact CB-CE2 4.1Å; L560-F562 HydrophobicContact CD1-CE2 4.15Å; L560-F562 PolarHBondContact O-N 2.96Å; F562-K564 PolarHBondContact O-N 2.8Å; F562-K564 VanDerWaalsContact O-N 3.1Å
563E32Very low47.4Very low186 Ų186101.9 Ų101.987%0.86950%0.495SS*.  trans-52.1119.3170.2-69.5-172.714500109.9
564K36.3Very low45.5Very low202 Ų202101 Ų10188%0.87849%0.493SS*.  trans4177.4158-64.4177.8-179.5171.60116.3F562F562-K564 PolarHBondContact O-N 2.8Å; F562-K564 VanDerWaalsContact O-N 3.1Å
565R31.1Very low44.3Very low246 Ų246105 Ų10593%0.92851%0.511SS*.  trans-116.2121138.6-77.4-169.2-178.7-171.42.2109
566Q39.6Very low43.8Very low185 Ų185104.9 Ų104.986%0.86451%0.51SS*.  trans-73.2138.9-173.4-73.4178.4-6.700111.1
567N35Very low44Very low151 Ų151103.3 Ų103.381%0.80750%0.503SS*.SBendtrans81.1108.5172.1-67-14.2000117.3
568E26.5Very low44.9Very low89 Ų89103.1 Ų103.142%0.41650%0.501SS..  trans87.6112.2172.6-60-178.3168.700116.5P336 H570P336-E568 VanDerWaalsContact CD-CD 3.42Å; P336-E568 WeakPolarHBondContact CD-OE1 3.34Å; P336-E568 HydrophobicContact CG-CG 4.03Å; P336-E568 WeakPolarHBondContact CG-OE1 3.33Å; P336-E568 WeakPolarHBondContact CG-OE2 3.44Å; E568-H570 VanDerWaalsContact C-N 3.27Å; E568-H570 PolarHBondContact O-N 3.07Å
569P30.5Very low46.4Very low108 Ų108102.3 Ų102.370%0.70150%0.497SS*.  trans-74.286.9170.732-31.3000108.7F571P569-F571 VanDerWaalsContact C-N 3.33Å; P569-F571 HydrophobicContact CB-CD2 3.89Å; P569-F571 HydrophobicContact CB-CE2 3.58Å; P569-F571 HydrophobicContact CB-CZ 4.36Å; P569-F571 HydrophobicContact CG-CE2 4.22Å; P569-F571 PolarHBondContact O-N 2.92Å
570H28.7Very low48.7Very low140 Ų14099.9 Ų99.965%0.64848%0.477SS*.  trans-64.397.5158.6-110.874.1000107.7E568 E572E568-H570 VanDerWaalsContact C-N 3.27Å; E568-H570 PolarHBondContact O-N 3.07Å; H570-E572 PolarHBondContact O-N 3.33Å
571F34.3Very low51Low96 Ų9696.6 Ų96.642%0.42147%0.465SS..  trans-86.267.1167.4-74.6-80.8000109.4A559 P569 G573A559-F571 HydrophobicContact CB-CE1 3.68Å; A559-F571 HydrophobicContact CB-CZ 4.47Å; P569-F571 VanDerWaalsContact C-N 3.33Å; P569-F571 HydrophobicContact CB-CD2 3.89Å; P569-F571 HydrophobicContact CB-CE2 3.58Å; P569-F571 HydrophobicContact CB-CZ 4.36Å; P569-F571 HydrophobicContact CG-CE2 4.22Å; P569-F571 PolarHBondContact O-N 2.92Å; F571-G573 PolarHBondContact O-N 3.39Å
572E36.5Very low53.4Low155 Ų15593.8 Ų93.872%0.72445%0.453SS*.  trans-90.469.7154.6-76.7-172.1157.200107.2H570H570-E572 PolarHBondContact O-N 3.33Å
573G39.9Very low55.6Low13 Ų1390.4 Ų90.413%0.13444%0.443CS..  trans-124.1139.4179.800000109F571F571-G573 PolarHBondContact O-N 3.39Å
574G52.8Low57.6Low6 Ų682.6 Ų82.66%0.06241%0.413CS..  trans-48.2155.6177.500000112.7L558L558-G574 WeakPolarHBondContact CB-O 3.39Å; L558-G574 WeakPolarHBondContact CD1-O 3.46Å; L558-G574 WeakPolarHBondContact CG-O 3.35Å; L558-G574 PolarHBondContact N-O 3.43Å
575F65Low59.6Low84 Ų8479.5 Ų79.537%0.36840%0.402SS..EExtended strand (participates in β ladder)trans-88.3157172.7-65.7-84000109.6Q556 F593Q556-F575 WeakPolarHBondContact O-CA 3.48Å; F575-F593 WeakPolarHBondContact O-CD2 3.39Å
576S78.2Confident62Low0 Ų073 Ų730%039%0.385CS..EExtended strand (participates in β ladder)trans-128.4157.4163.459.20000109.7T555 Q556 L558 Q589T555-S576 CarbonylContact C-O 3.59Å; T555-S576 WeakPolarHBondContact CA-O 3.41Å; Q556-S576 WeakPolarHBondContact CG-OG 3.37Å; Q556-S576 PolarHBondContact N-O 2.66Å; Q556-S576 PolarHBondContact NE2-OG 3.48Å; Q556-S576 PolarHBondContact O-N 3.49Å; L558-S576 WeakPolarHBondContact CD2-OG 3.38Å; S576-Q589 PolarHBondContact OG-NE2 2.85Å
577I86.1Confident63.7Low0 Ų066.5 Ų66.50%037%0.367CS..EExtended strand (participates in β ladder)trans-101.7111.1174.8-62170.5000107.8F554 L590 F593 I603 M606 L614 V616F554-I577 CarbonylContact O-C 3.6Å; F554-I577 WeakPolarHBondContact O-CA 3.27Å; I577-L590 HydrophobicContact CB-CB 4.25Å; I577-L590 HydrophobicContact CG2-CB 4.39Å; I577-L590 PolarHBondContact N-O 3.48Å; I577-L590 PolarHBondContact O-N 3.42Å; I577-F593 HydrophobicContact CD1-CE2 4.49Å; I577-I603 HydrophobicContact CD1-CD1 4.28Å; I577-I603 HydrophobicContact CG1-CD1 4.43Å; I577-M606 HydrophobicContact CD1-CE 4.11Å; I577-M606 HydrophobicContact CG1-CE 4.29Å; I577-M606 HydrophobicContact CG2-CE 3.82Å; I577-L614 HydrophobicContact CD1-CD2 4.02Å; I577-L614 HydrophobicContact CG2-CD2 3.8Å; I577-V616 HydrophobicContact CD1-CG2 3.99Å
578G86.9Confident65.3Low5 Ų566.8 Ų66.85%0.05236%0.361CS..EExtended strand (participates in β ladder)trans-86.9160.6171.800000111.5Y553 F554Y553-G578 VanDerWaalsContact CA-O 3.32Å; Y553-G578 WeakPolarHBondContact CA-O 3.42Å; F554-G578 PolarHBondContact N-O 3.14Å; F554-G578 PolarHBondContact O-N 3.17Å
579S90.1Very high67.5Low10 Ų1066 Ų667%0.0736%0.357CS..EExtended strand (participates in β ladder)trans-126.1149.9167.758.20000110V552 G587 K588V552-S579 CarbonylContact O-C 3.54Å; V552-S579 VanDerWaalsContact O-CA 3.27Å; V552-S579 WeakPolarHBondContact O-CA 3.4Å; S579-G587 PolarHBondContact O-N 3.3Å; S579-G587 VanDerWaalsContact OG-C 3.31Å; S579-G587 WeakPolarHBondContact OG-CA 3.3Å; S579-K588 PolarHBondContact OG-N 3.01Å; S579-K588 VanDerWaalsContact OG-N 3.15Å; S579-K588 PolarHBondContact OG-O 3.41Å
580V91.2Very high69.1Low0 Ų062.6 Ų62.60%033%0.333CS..EExtended strand (participates in β ladder)trans-141.2134.7175.362.60000109.6L535 C536 V552 F554 Q585 L586L535-V580 HydrophobicContact CD2-CG1 3.81Å; L535-V580 HydrophobicContact CG-CG1 4.32Å; L535-V580 HydrophobicContact CG-CG2 4.35Å; C536-V580 HydrophobicContact CB-CG2 4.14Å; V552-V580 HydrophobicContact CB-CG1 3.75Å; V552-V580 HydrophobicContact CG1-CG1 4.3Å; V552-V580 PolarHBondContact N-O 3Å; V552-V580 PolarHBondContact O-N 3.23Å; F554-V580 HydrophobicContact CD1-CG1 4.24Å; F554-V580 HydrophobicContact CE1-CB 4.11Å; F554-V580 HydrophobicContact CE1-CG1 3.96Å; V580-Q585 WeakPolarHBondContact CA-O 3.48Å; V580-Q585 WeakPolarHBondContact CG2-O 3.42Å; V580-L586 HydrophobicContact CB-CD2 4.47Å
581G87.3Confident70.4Confident19 Ų1957.7 Ų57.720%0.19632%0.315CS..  trans-75.3171.9175.400000112.7D583 G584 Q585G581-D583 PolarHBondContact O-N 2.75Å; G581-G584 PolarHBondContact O-N 3.48Å; G581-Q585 PolarHBondContact N-O 2.9Å
582T80.5Confident71.3Confident101 Ų10159.5 Ų59.562%0.6232%0.324SS*.THydrogen-bonded Turntrans-65.3-20.1176.252.70000113.4G550 G584G550-T582 WeakPolarHBondContact O-CG2 3.48Å; T582-G584 VanDerWaalsContact C-N 3.27Å
583D78.3Confident72Confident102 Ų10254.4 Ų54.455%0.54530%0.3SS..THydrogen-bonded Turntrans-82.6-2.2175.164.6-16.3000113.3G581 Q585G581-D583 PolarHBondContact O-N 2.75Å; D583-Q585 VanDerWaalsContact C-N 3.27Å; D583-Q585 PolarHBondContact O-N 2.96Å; D583-Q585 WeakPolarHBondContact OD1-CB 3.49Å; D583-Q585 PolarHBondContact OD1-N 3.19Å; D583-Q585 WeakPolarHBondContact OD2-CG 3.36Å; D583-Q585 PolarHBondContact OD2-NE2 3.24Å; D583-Q585 VanDerWaalsContact OD2-NE2 3.1Å
584G75.3Confident72.1Confident23 Ų2358.6 Ų58.624%0.23731%0.314CS..SBendtrans79.35.4-17700000114G581 T582G581-G584 PolarHBondContact O-N 3.48Å; T582-G584 VanDerWaalsContact C-N 3.27Å
585Q79Confident71.3Confident137 Ų13761.2 Ų61.264%0.6433%0.331SS*.  trans-76.2129.7174.8-68.6-171.334.800110.7V580 G581 D583 G587V580-Q585 WeakPolarHBondContact CA-O 3.48Å; V580-Q585 WeakPolarHBondContact CG2-O 3.42Å; G581-Q585 PolarHBondContact N-O 2.9Å; D583-Q585 VanDerWaalsContact C-N 3.27Å; D583-Q585 PolarHBondContact O-N 2.96Å; D583-Q585 WeakPolarHBondContact OD1-CB 3.49Å; D583-Q585 PolarHBondContact OD1-N 3.19Å; D583-Q585 WeakPolarHBondContact OD2-CG 3.36Å; D583-Q585 PolarHBondContact OD2-NE2 3.24Å; D583-Q585 VanDerWaalsContact OD2-NE2 3.1Å; Q585-G587 PolarHBondContact O-N 3.48Å
586L81Confident70.1Confident110 Ų11066.8 Ų66.858%0.57636%0.359SS*.BIsolated β-bridgetrans-68.9126.2176-73165.2000109.5F554 V580F554-L586 HydrophobicContact CE1-CD2 4.33Å; F554-L586 HydrophobicContact CZ-CD2 3.9Å; V580-L586 HydrophobicContact CB-CD2 4.47Å
587G73.9Confident68.3Low47 Ų4772.9 Ų72.949%0.48540%0.396SS..  trans-92.3-160.4177.600000112.8S579 Q585S579-G587 PolarHBondContact O-N 3.3Å; S579-G587 VanDerWaalsContact OG-C 3.31Å; S579-G587 WeakPolarHBondContact OG-CA 3.3Å; Q585-G587 PolarHBondContact O-N 3.48Å
588K69.1Low66.3Low157 Ų15778.5 Ų78.568%0.68342%0.423SS*.  trans-65.6135.2-178.7-165.9176-179.6-177.80110.7S579S579-K588 PolarHBondContact OG-N 3.01Å; S579-K588 VanDerWaalsContact OG-N 3.15Å; S579-K588 PolarHBondContact OG-O 3.41Å
589Q72.4Confident64.5Low73 Ų7384.6 Ų84.634%0.34145%0.454SS..  trans-79.4120169.3-171.8174.8-4000109S576 S591S576-Q589 PolarHBondContact OG-NE2 2.85Å; Q589-S591 PolarHBondContact O-N 2.79Å
590L64.4Low62.8Low37 Ų3791.7 Ų91.719%0.19448%0.484CS..BIsolated β-bridgetrans-88.4100.5175.7-63.4172.4000107Y553 I577 L614Y553-L590 HydrophobicContact CD1-CD1 3.86Å; Y553-L590 HydrophobicContact CE1-CD1 3.65Å; I577-L590 HydrophobicContact CB-CB 4.25Å; I577-L590 HydrophobicContact CG2-CB 4.39Å; I577-L590 PolarHBondContact N-O 3.48Å; I577-L590 PolarHBondContact O-N 3.42Å; L590-L614 HydrophobicContact CD1-CD2 4.18Å
591S56.4Low61.3Low37 Ų3793.7 Ų93.726%0.25949%0.491SS..  trans78.9143.3172.1780000119.3Q589 F593Q589-S591 PolarHBondContact O-N 2.79Å; S591-F593 WeakPolarHBondContact OG-CD2 3.16Å; S591-F593 WeakPolarHBondContact OG-CE2 3.49Å; S591-F593 WeakPolarHBondContact OG-CZ 3.11Å
592H52.3Low60.5Low134 Ų13495.7 Ų95.762%0.6250%0.502SS*.  trans-102.1107.1156.8-74.3-87000106.6F594H592-F594 HydrophobicContact CB-CD2 4.28Å; H592-F594 PolarHBondContact O-N 3.29Å
593F52.2Low60.4Low48 Ų4891.7 Ų91.721%0.21148%0.476CS..  trans-8268.8170.3-62.5-75000109.1F575 I577 S591 R601 I603 F627F575-F593 WeakPolarHBondContact O-CD2 3.39Å; I577-F593 HydrophobicContact CD1-CE2 4.49Å; S591-F593 WeakPolarHBondContact OG-CD2 3.16Å; S591-F593 WeakPolarHBondContact OG-CE2 3.49Å; S591-F593 WeakPolarHBondContact OG-CZ 3.11Å; F593-R601 HydrophobicContact CD1-CG 4.41Å; F593-I603 HydrophobicContact CE2-CD1 4.04Å; F593-F627 HydrophobicContact CE1-CE1 4.41Å; F593-F627 HydrophobicContact CE1-CZ 4.08Å; F593-F627 HydrophobicContact CZ-CE1 4.03Å; F593-F627 AromaticContact CZ-CZ 3.64Å; F593-F627 HydrophobicContact CZ-CZ 3.64Å
594F42.5Very low60.5Low100 Ų10088 Ų8844%0.43946%0.457SS..  trans-118.3112.8163.6-70.1-69.3000106.9L558 L560 H592L558-F594 HydrophobicContact CB-CZ 4.49Å; L558-F594 HydrophobicContact CD1-CD2 4.4Å; L558-F594 HydrophobicContact CD1-CE2 3.55Å; L558-F594 HydrophobicContact CD1-CZ 3.81Å; L560-F594 HydrophobicContact CD1-CE1 3.89Å; L560-F594 HydrophobicContact CD1-CZ 3.94Å; L560-F594 HydrophobicContact CD2-CE1 4.28Å; L560-F594 HydrophobicContact CD2-CE2 4.23Å; L560-F594 HydrophobicContact CD2-CZ 3.61Å; L560-F594 HydrophobicContact CG-CE1 4.37Å; L560-F594 HydrophobicContact CG-CZ 3.9Å; H592-F594 HydrophobicContact CB-CD2 4.28Å; H592-F594 PolarHBondContact O-N 3.29Å
595S36.4Very low61Low61 Ų6187.1 Ų87.143%0.42745%0.449SS..  trans-118.6124.1152.8178.40000105.3T597 E598S595-T597 PolarHBondContact O-N 3.47Å; S595-T597 PolarHBondContact OG-N 3.11Å; S595-T597 PolarHBondContact OG-OG1 2.97Å; S595-E598 PolarHBondContact O-N 3.38Å
596E38.8Very low61.7Low201 Ų20181.6 Ų81.694%0.93942%0.423SS*.THydrogen-bonded Turntrans-60.6-4.5175.5-67.1178.9157.200112.4
597T40.7Very low62.3Low129 Ų12977 Ų7779%0.79140%0.4SS*.THydrogen-bonded Turntrans-131.64.5-176.156.10000115.1S595S595-T597 PolarHBondContact O-N 3.47Å; S595-T597 PolarHBondContact OG-N 3.11Å; S595-T597 PolarHBondContact OG-OG1 2.97Å
598E44.2Very low63.2Low118 Ų11875.7 Ų75.755%0.55138%0.382SS*.SBendtrans-131.6134.7-179.9-81.7-157.1-15500115.3S595 R621S595-E598 PolarHBondContact O-N 3.38Å; E598-R621 IonicContact OE2-CZ 3.98Å; E598-R621 IonicContact OE2-NH1 3.74Å; E598-R621 PolarHBondContact OE2-NH1 3.23Å; E598-R621 IonicContact OE2-NH2 3.81Å; E598-R621 PolarHBondContact OE2-NH2 2.82Å
599D48.8Very low64.2Low132 Ų13268.7 Ų68.771%0.70635%0.352SS*.PPolyproline II helixtrans-46.3138.5-179.8-65.7-39.9000115.1R601 R621D599-R601 PolarHBondContact O-N 3.06Å; D599-R621 PolarHBondContact O-NH2 3.45Å
600F53.4Low64.8Low159 Ų15968.9 Ų68.970%0.69737%0.366SS*.PPolyproline II helixtrans-49.5129.1177.5-67.1-85.3000113.4
601R61.1Low65.8Low43 Ų4369.9 Ų69.916%0.16237%0.372CS..PPolyproline II helixtrans-80.1130.2176.2-65-77.4-175.1163.5-4.5110.7F593 D599 I603 D618 R621 E623F593-R601 HydrophobicContact CD1-CG 4.41Å; D599-R601 PolarHBondContact O-N 3.06Å; R601-I603 PolarHBondContact O-N 2.95Å; R601-D618 WeakPolarHBondContact CD-OD2 3.27Å; R601-D618 IonicContact CZ-OD2 2.76Å; R601-D618 IonicContact NE-OD2 3.31Å; R601-D618 IonicContact NH1-OD2 2.7Å; R601-D618 PolarHBondContact NH1-OD2 2.64Å; R601-R621 VanDerWaalsContact NH1-CD 3.31Å; R601-E623 IonicContact CZ-OE2 2.81Å; R601-E623 IonicContact NH1-OE2 3.23Å; R601-E623 PolarHBondContact NH1-OE2 3.4Å; R601-E623 IonicContact NH2-OE2 2.76Å
602C70.1Confident67.2Low61 Ų6168.4 Ų68.441%0.41236%0.363SS..  trans-103.480.3-177.5-172.30000111T604 D618 S619C602-T604 PolarHBondContact O-N 3.31Å; C602-D618 PolarHBondContact N-OD1 3.45Å; C602-D618 WeakPolarHBondContact O-CA 3.5Å; C602-S619 PolarHBondContact O-N 2.93Å
603I79Confident69Low17 Ų1763 Ų639%0.08734%0.339CS..EExtended strand (participates in β ladder)trans-65.3127.2178.8-59.2175.4000109.6F543 T555 I577 F593 R601 M606 V616 T617F543-I603 HydrophobicContact CD2-CG2 4.3Å; F543-I603 WeakPolarHBondContact CE2-O 3.46Å; T555-I603 HydrophobicContact CG2-CB 4.49Å; T555-I603 HydrophobicContact CG2-CD1 4.42Å; T555-I603 HydrophobicContact CG2-CG2 3.86Å; I577-I603 HydrophobicContact CD1-CD1 4.28Å; I577-I603 HydrophobicContact CG1-CD1 4.43Å; F593-I603 HydrophobicContact CE2-CD1 4.04Å; R601-I603 PolarHBondContact O-N 2.95Å; I603-M606 HydrophobicContact CG2-CG 4.3Å; I603-V616 HydrophobicContact CB-CG1 4.26Å; I603-V616 HydrophobicContact CD1-CG1 4.17Å; I603-V616 HydrophobicContact CG1-CG1 3.92Å; I603-V616 HydrophobicContact CG2-CG1 3.52Å; I603-T617 WeakPolarHBondContact CA-O 3.48Å
604T79.3Confident70.8Confident23 Ų2360.9 Ų60.914%0.14133%0.33CS..EExtended strand (participates in β ladder)trans-130.6-11.3-172.840.70000114.7F543 C602 T617 S619 P644 V645F543-T604 WeakPolarHBondContact CD1-O 3.24Å; F543-T604 WeakPolarHBondContact CE1-O 3.44Å; F543-T604 WeakPolarHBondContact CZ-O 3.47Å; C602-T604 PolarHBondContact O-N 3.31Å; T604-T617 PolarHBondContact N-O 3.06Å; T604-T617 PolarHBondContact OG1-O 3.44Å; T604-T617 PolarHBondContact OG1-OG1 3.21Å; T604-S619 WeakPolarHBondContact CG2-OG 3.45Å; T604-S619 WeakPolarHBondContact OG1-CB 3.3Å; T604-S619 PolarHBondContact OG1-OG 3.44Å; T604-P644 PolarHBondContact OG1-O 2.92Å; T604-V645 CarbonylContact C-O 3.55Å
605G86.5Confident73.2Confident6 Ų656.1 Ų56.16%0.06231%0.309CS..EExtended strand (participates in β ladder)trans-167.9152.8179.700000111.4V616 T617G605-V616 WeakPolarHBondContact O-CA 3.13Å; G605-T617 WeakPolarHBondContact CA-OG1 3.39Å; G605-T617 PolarHBondContact N-OG1 3.48Å; G605-T617 PolarHBondContact O-N 3.1Å
606M93.1Very high75.8Confident20 Ų2053.3 Ų53.310%0.09929%0.289CS..EExtended strand (participates in β ladder)trans-144.6145.5-177.4-61.5175.363.500110.8F543 T545 T555 I577 I603 L614 L615 V616F543-M606 HydrophobicContact CB-CG 4.22Å; F543-M606 HydrophobicContact CB-SD 3.95Å; T545-M606 HydrophobicContact CG2-CB 3.99Å; T545-M606 HydrophobicContact CG2-CE 4.22Å; T555-M606 HydrophobicContact CG2-SD 3.53Å; T555-M606 VanDerWaalsContact CG2-SD 3.53Å; I577-M606 HydrophobicContact CD1-CE 4.11Å; I577-M606 HydrophobicContact CG1-CE 4.29Å; I577-M606 HydrophobicContact CG2-CE 3.82Å; I603-M606 HydrophobicContact CG2-CG 4.3Å; M606-L614 HydrophobicContact CE-CD1 3.64Å; M606-L614 HydrophobicContact CE-CD2 3.71Å; M606-L614 HydrophobicContact CE-CG 4.12Å; M606-L615 CarbonylContact C-O 3.55Å; M606-L615 VanDerWaalsContact CA-O 3.28Å; M606-L615 WeakPolarHBondContact CA-O 3.32Å; M606-V616 HydrophobicContact CG-CG1 4.37Å; M606-V616 HydrophobicContact CG-CG2 4.31Å
607C93.8Very high78.3Confident13 Ų1343.7 Ų43.79%0.08824%0.244CC..EExtended strand (participates in β ladder)trans-149.8162.2165.676.40000110.7T545 L615 V647T545-C607 WeakPolarHBondContact OG1-CA 3.28Å; C607-L615 PolarHBondContact N-O 3.06Å; C607-L615 PolarHBondContact O-N 3.41Å; C607-V647 HydrophobicContact CB-CG1 4.18Å; C607-V647 WeakPolarHBondContact CB-O 3.3Å
608V92.2Very high80.5Confident20 Ų2037.6 Ų37.612%0.12121%0.207CC..EExtended strand (participates in β ladder)trans-107.8136.7173.2-177.20000108.7T545 D547 Y553 D613 L614T545-V608 HydrophobicContact CG2-CG2 3.76Å; T545-V608 PolarHBondContact OG1-N 3.36Å; D547-V608 HydrophobicContact CB-CB 4.39Å; D547-V608 HydrophobicContact CB-CG1 3.81Å; D547-V608 HydrophobicContact CB-CG2 4.34Å; Y553-V608 HydrophobicContact CD2-CG2 3.93Å; Y553-V608 HydrophobicContact CE2-CG2 4.15Å; V608-D613 WeakPolarHBondContact CA-O 3.45Å; V608-L614 HydrophobicContact CG2-CD1 3.95Å
609D89.9Confident82.2Confident10 Ų1032.8 Ų32.85%0.05319%0.186CC..  trans-85.3179.817682.42.8000112.8N611 G612 D613 L615 T649 Y670D609-N611 VanDerWaalsContact C-N 3.26Å; D609-N611 PolarHBondContact O-N 3.39Å; D609-N611 WeakPolarHBondContact OD1-CA 3.38Å; D609-N611 WeakPolarHBondContact OD1-CB 3.42Å; D609-N611 PolarHBondContact OD1-N 2.98Å; D609-G612 PolarHBondContact O-N 3.31Å; D609-G612 PolarHBondContact OD1-N 3.36Å; D609-D613 PolarHBondContact N-O 3.35Å; D609-D613 PolarHBondContact OD1-N 3.36Å; D609-L615 HydrophobicContact CB-CD1 4.34Å; D609-T649 HydrophobicContact CB-CG2 4.02Å; D609-Y670 HydrophobicContact CB-CE1 4Å; D609-Y670 WeakPolarHBondContact OD2-CE1 3.47Å; D609-Y670 PolarHBondContact OD2-OH 2.99Å
610A85.3Confident83.4Confident77 Ų7729 Ų2964%0.63618%0.178SC*.THydrogen-bonded Turntrans-69.7-20.4-178.400000114.1
611N84.8Confident84.6Confident58 Ų5824.6 Ų24.631%0.3116%0.157SC..THydrogen-bonded Turntrans-79.9-15.5173-64.8-23.7000111.1D609 R673D609-N611 VanDerWaalsContact C-N 3.26Å; D609-N611 PolarHBondContact O-N 3.39Å; D609-N611 WeakPolarHBondContact OD1-CA 3.38Å; D609-N611 WeakPolarHBondContact OD1-CB 3.42Å; D609-N611 PolarHBondContact OD1-N 2.98Å; N611-R673 PolarHBondContact ND2-O 3.04Å
612G87.1Confident85.8Confident7 Ų727.6 Ų27.67%0.07217%0.171CC..  trans88.415.7-17400000113D609 K629D609-G612 PolarHBondContact O-N 3.31Å; D609-G612 PolarHBondContact OD1-N 3.36Å; G612-K629 VanDerWaalsContact O-CE 3.27Å; G612-K629 WeakPolarHBondContact O-CE 3.48Å; G612-K629 WeakPolarHBondContact O-CG 3.45Å
613D89Confident86.8Confident21 Ų2125.2 Ų25.211%0.11215%0.154CC..PPolyproline II helixtrans-78.5140.8172.9-60.3-27.1000109.5V608 D609 Q626 P628 K629V608-D613 WeakPolarHBondContact CA-O 3.45Å; D609-D613 PolarHBondContact N-O 3.35Å; D609-D613 PolarHBondContact OD1-N 3.36Å; D613-Q626 HydrophobicContact CB-CG 4.03Å; D613-Q626 PolarHBondContact OD2-NE2 3.04Å; D613-P628 WeakPolarHBondContact OD1-CA 3.37Å; D613-K629 PolarHBondContact OD1-N 2.71Å
614L91.1Very high87.4Confident3 Ų324.4 Ų24.42%0.01615%0.15CC..EExtended strand (participates in β ladder)trans-91.5121-177.5177.172000110.1T545 Y553 I577 L590 M606 V608 V616 Q626 F627T545-L614 HydrophobicContact CG2-CD1 3.56Å; Y553-L614 HydrophobicContact CD1-CD2 4.48Å; Y553-L614 HydrophobicContact CG-CD1 4.4Å; I577-L614 HydrophobicContact CD1-CD2 4.02Å; I577-L614 HydrophobicContact CG2-CD2 3.8Å; L590-L614 HydrophobicContact CD1-CD2 4.18Å; M606-L614 HydrophobicContact CE-CD1 3.64Å; M606-L614 HydrophobicContact CE-CD2 3.71Å; M606-L614 HydrophobicContact CE-CG 4.12Å; V608-L614 HydrophobicContact CG2-CD1 3.95Å; L614-V616 HydrophobicContact CD2-CG2 4.22Å; L614-V616 HydrophobicContact CG-CG2 4.01Å; L614-Q626 CarbonylContact O-C 3.56Å; L614-Q626 WeakPolarHBondContact O-CA 3.22Å; L614-F627 HydrophobicContact CB-CB 4.17Å; L614-F627 PolarHBondContact N-O 3Å; L614-F627 PolarHBondContact O-N 3.02Å
615L92.4Very high87.8Confident0 Ų023.6 Ų23.60%014%0.144CC..EExtended strand (participates in β ladder)trans-100.7132.9176.6-54.7-177.5000110M606 C607 D609 L625 Q626 L636 V647 T649 L655 Y670M606-L615 CarbonylContact C-O 3.55Å; M606-L615 VanDerWaalsContact CA-O 3.28Å; M606-L615 WeakPolarHBondContact CA-O 3.32Å; C607-L615 PolarHBondContact N-O 3.06Å; C607-L615 PolarHBondContact O-N 3.41Å; D609-L615 HydrophobicContact CB-CD1 4.34Å; L615-L625 CarbonylContact C-O 3.56Å; L615-L625 VanDerWaalsContact CA-O 3.31Å; L615-L625 WeakPolarHBondContact CA-O 3.43Å; L615-Q626 HydrophobicContact CD2-CB 3.69Å; L615-Q626 HydrophobicContact CD2-CG 3.73Å; L615-L636 HydrophobicContact CD2-CD1 3.7Å; L615-V647 HydrophobicContact CB-CG1 4.46Å; L615-V647 HydrophobicContact CB-CG2 4.34Å; L615-T649 HydrophobicContact CD1-CG2 3.58Å; L615-L655 HydrophobicContact CD1-CD1 3.56Å; L615-Y670 HydrophobicContact CD1-CE1 4.48Å
616V91.5Very high88Confident1 Ų124.4 Ų24.41%0.00615%0.146CC..EExtended strand (participates in β ladder)trans-132.5135.7-173.3-175.40000110.1I577 I603 G605 M606 L614 I624 L625 F627I577-V616 HydrophobicContact CD1-CG2 3.99Å; I603-V616 HydrophobicContact CB-CG1 4.26Å; I603-V616 HydrophobicContact CD1-CG1 4.17Å; I603-V616 HydrophobicContact CG1-CG1 3.92Å; I603-V616 HydrophobicContact CG2-CG1 3.52Å; G605-V616 WeakPolarHBondContact O-CA 3.13Å; M606-V616 HydrophobicContact CG-CG1 4.37Å; M606-V616 HydrophobicContact CG-CG2 4.31Å; L614-V616 HydrophobicContact CD2-CG2 4.22Å; L614-V616 HydrophobicContact CG-CG2 4.01Å; V616-I624 WeakPolarHBondContact O-CA 3.31Å; V616-L625 HydrophobicContact CB-CB 4.46Å; V616-L625 PolarHBondContact N-O 3.37Å; V616-L625 PolarHBondContact O-N 3.01Å; V616-F627 HydrophobicContact CB-CD2 4.47Å; V616-F627 HydrophobicContact CB-CE2 4.04Å; V616-F627 HydrophobicContact CG2-CD2 3.76Å; V616-F627 HydrophobicContact CG2-CE2 3.68Å
617T90.5Very high87.7Confident0 Ų024 Ų240%014%0.144CC..EExtended strand (participates in β ladder)trans-94.9130.5173700000111.4I603 T604 G605 I624 P644 V647I603-T617 WeakPolarHBondContact CA-O 3.48Å; T604-T617 PolarHBondContact N-O 3.06Å; T604-T617 PolarHBondContact OG1-O 3.44Å; T604-T617 PolarHBondContact OG1-OG1 3.21Å; G605-T617 WeakPolarHBondContact CA-OG1 3.39Å; G605-T617 PolarHBondContact N-OG1 3.48Å; G605-T617 PolarHBondContact O-N 3.1Å; T617-I624 HydrophobicContact CG2-CD1 3.53Å; T617-P644 WeakPolarHBondContact CB-O 3.42Å; T617-P644 PolarHBondContact OG1-O 3.38Å; T617-V647 HydrophobicContact CG2-CB 3.57Å; T617-V647 HydrophobicContact CG2-CG1 3.69Å
618D87.3Confident87.3Confident1 Ų124.6 Ų24.61%0.00515%0.148CC..EExtended strand (participates in β ladder)trans-109.8103.2171.1-176.4-6.8000109.4R601 C602 G620 R621 K622 E623R601-D618 WeakPolarHBondContact CD-OD2 3.27Å; R601-D618 IonicContact CZ-OD2 2.76Å; R601-D618 IonicContact NE-OD2 3.31Å; R601-D618 IonicContact NH1-OD2 2.7Å; R601-D618 PolarHBondContact NH1-OD2 2.64Å; C602-D618 PolarHBondContact N-OD1 3.45Å; C602-D618 WeakPolarHBondContact O-CA 3.5Å; D618-G620 VanDerWaalsContact C-N 3.3Å; D618-G620 PolarHBondContact O-N 3.42Å; D618-G620 PolarHBondContact OD1-N 3.49Å; D618-R621 PolarHBondContact OD1-N 2.95Å; D618-K622 VanDerWaalsContact O-CA 3.3Å; D618-K622 WeakPolarHBondContact O-CA 3.36Å; D618-K622 PolarHBondContact O-N 3.45Å; D618-E623 PolarHBondContact N-O 2.94Å; D618-E623 PolarHBondContact O-N 3.25Å
619S80.3Confident86.5Confident17 Ų1729.5 Ų29.512%0.11917%0.168CC..THydrogen-bonded Turntrans-71.4-26.6-179.9-86.30000112.9C602 T604 P644C602-S619 PolarHBondContact O-N 2.93Å; T604-S619 WeakPolarHBondContact CG2-OG 3.45Å; T604-S619 WeakPolarHBondContact OG1-CB 3.3Å; T604-S619 PolarHBondContact OG1-OG 3.44Å; S619-P644 PolarHBondContact OG-O 2.75Å
620G73Confident85.7Confident52 Ų5237.1 Ų37.154%0.53620%0.203SC..THydrogen-bonded Turntrans-72.1-44.5-177.300000110.9D618D618-G620 VanDerWaalsContact C-N 3.3Å; D618-G620 PolarHBondContact O-N 3.42Å; D618-G620 PolarHBondContact OD1-N 3.49Å
621R80.2Confident85.2Confident67 Ų6735.1 Ų35.125%0.25319%0.19SC..THydrogen-bonded Turntrans-95.6-2.2178.4-64.5-178.7-179.6-142.413.7114.4E598 D599 R601 D618 E623E598-R621 IonicContact OE2-CZ 3.98Å; E598-R621 IonicContact OE2-NH1 3.74Å; E598-R621 PolarHBondContact OE2-NH1 3.23Å; E598-R621 IonicContact OE2-NH2 3.81Å; E598-R621 PolarHBondContact OE2-NH2 2.82Å; D599-R621 PolarHBondContact O-NH2 3.45Å; R601-R621 VanDerWaalsContact NH1-CD 3.31Å; D618-R621 PolarHBondContact OD1-N 2.95Å; R621-E623 VanDerWaalsContact C-N 3.27Å; R621-E623 HydrophobicContact CB-CG 4.33Å; R621-E623 PolarHBondContact O-N 3.11Å
622K86.4Confident84.9Confident105 Ų10535.1 Ų35.146%0.45720%0.203SC..THydrogen-bonded Turntrans61.236.8178.3-50.4168.5-178170.40112.2D618 L641D618-K622 VanDerWaalsContact O-CA 3.3Å; D618-K622 WeakPolarHBondContact O-CA 3.36Å; D618-K622 PolarHBondContact O-N 3.45Å; K622-L641 HydrophobicContact CB-CB 4.33Å
623E89.5Confident84.6Confident12 Ų1239.8 Ų39.86%0.05622%0.222CC..EExtended strand (participates in β ladder)trans-118.3155.7-172-78.2170-174.300111.8R601 D618 R621 I635 I637 Q638R601-E623 IonicContact CZ-OE2 2.81Å; R601-E623 IonicContact NH1-OE2 3.23Å; R601-E623 PolarHBondContact NH1-OE2 3.4Å; R601-E623 IonicContact NH2-OE2 2.76Å; D618-E623 PolarHBondContact N-O 2.94Å; D618-E623 PolarHBondContact O-N 3.25Å; R621-E623 VanDerWaalsContact C-N 3.27Å; R621-E623 HydrophobicContact CB-CG 4.33Å; R621-E623 PolarHBondContact O-N 3.11Å; E623-I635 HydrophobicContact CG-CG2 4.23Å; E623-I637 CarbonylContact C-O 3.56Å; E623-I637 VanDerWaalsContact CA-O 3.23Å; E623-I637 WeakPolarHBondContact CA-O 3.46Å; E623-Q638 HydrophobicContact CG-CB 4.21Å; E623-Q638 HydrophobicContact CG-CG 3.87Å; E623-Q638 WeakPolarHBondContact OE1-CG 3.42Å; E623-Q638 PolarHBondContact OE1-NE2 3.24Å
624I91.3Very high84.4Confident0 Ų042.9 Ų42.90%024%0.238CC..EExtended strand (participates in β ladder)trans-115.4123.6166.8-50.2-65.9000108.2V616 T617 L636 I637 L641 P644 L655 V657V616-I624 WeakPolarHBondContact O-CA 3.31Å; T617-I624 HydrophobicContact CG2-CD1 3.53Å; I624-L636 PolarHBondContact O-N 3.06Å; I624-I637 HydrophobicContact CB-CB 4.09Å; I624-I637 HydrophobicContact CB-CD1 4.45Å; I624-I637 HydrophobicContact CB-CG1 4.44Å; I624-I637 HydrophobicContact CG1-CB 3.96Å; I624-I637 HydrophobicContact CG1-CD1 4.05Å; I624-I637 HydrophobicContact CG1-CG1 4.39Å; I624-I637 PolarHBondContact N-O 3.23Å; I624-I637 PolarHBondContact O-N 3.3Å; I624-L641 HydrophobicContact CD1-CD1 4Å; I624-L641 HydrophobicContact CG1-CD1 3.7Å; I624-P644 HydrophobicContact CD1-CB 3.95Å; I624-P644 HydrophobicContact CD1-CG 4.49Å; I624-L655 HydrophobicContact CG2-CD2 4.36Å; I624-V657 HydrophobicContact CD1-CG1 3.81Å; I624-V657 HydrophobicContact CD1-CG2 4.01Å; I624-V657 HydrophobicContact CG1-CG1 4.48Å; I624-V657 HydrophobicContact CG1-CG2 4.04Å
625L89.3Confident84.3Confident5 Ų546.2 Ų46.23%0.02626%0.256CS..EExtended strand (participates in β ladder)trans-104.8145.2-178.9-54.8177.7000110.2L615 V616 F627 F633 N634 I635L615-L625 CarbonylContact C-O 3.56Å; L615-L625 VanDerWaalsContact CA-O 3.31Å; L615-L625 WeakPolarHBondContact CA-O 3.43Å; V616-L625 HydrophobicContact CB-CB 4.46Å; V616-L625 PolarHBondContact N-O 3.37Å; V616-L625 PolarHBondContact O-N 3.01Å; L625-F627 HydrophobicContact CB-CD2 4.45Å; L625-F627 HydrophobicContact CB-CE2 3.73Å; L625-F627 HydrophobicContact CB-CZ 4.35Å; L625-F627 HydrophobicContact CD1-CE2 4.2Å; L625-F627 HydrophobicContact CD1-CZ 4.17Å; L625-F633 HydrophobicContact CD2-CD2 4.21Å; L625-F633 HydrophobicContact CD2-CE2 4.47Å; L625-N634 CarbonylContact C-O 3.44Å; L625-N634 WeakPolarHBondContact CA-O 3.4Å; L625-I635 HydrophobicContact CD2-CB 4.38Å; L625-I635 HydrophobicContact CD2-CG1 3.73Å
626Q89.7Confident84Confident23 Ų2347.3 Ų47.311%0.10726%0.261CS..EExtended strand (participates in β ladder)trans-115.7130.7168.8178.5-175.623.100109.2D613 L614 L615 P628 F633 N634 L636 Y670D613-Q626 HydrophobicContact CB-CG 4.03Å; D613-Q626 PolarHBondContact OD2-NE2 3.04Å; L614-Q626 CarbonylContact O-C 3.56Å; L614-Q626 WeakPolarHBondContact O-CA 3.22Å; L615-Q626 HydrophobicContact CD2-CB 3.69Å; L615-Q626 HydrophobicContact CD2-CG 3.73Å; Q626-P628 WeakPolarHBondContact O-CD 3.44Å; Q626-F633 CarbonylContact O-C 3.56Å; Q626-F633 VanDerWaalsContact O-CA 3.22Å; Q626-F633 WeakPolarHBondContact O-CA 3.12Å; Q626-N634 PolarHBondContact N-O 3.28Å; Q626-N634 PolarHBondContact O-N 3.02Å; Q626-L636 HydrophobicContact CB-CD1 3.75Å; Q626-L636 HydrophobicContact CB-CD2 4.25Å; Q626-L636 HydrophobicContact CB-CG 3.77Å; Q626-Y670 PolarHBondContact NE2-OH 3.01Å
627F87.6Confident83.9Confident12 Ų1247.7 Ų47.75%0.05326%0.263CS..EExtended strand (participates in β ladder)trans-111.6101.3173.6-66.1-95.2000108.1F593 L614 V616 L625 G632 F633F593-F627 HydrophobicContact CE1-CE1 4.41Å; F593-F627 HydrophobicContact CE1-CZ 4.08Å; F593-F627 HydrophobicContact CZ-CE1 4.03Å; F593-F627 AromaticContact CZ-CZ 3.64Å; F593-F627 HydrophobicContact CZ-CZ 3.64Å; L614-F627 HydrophobicContact CB-CB 4.17Å; L614-F627 PolarHBondContact N-O 3Å; L614-F627 PolarHBondContact O-N 3.02Å; V616-F627 HydrophobicContact CB-CD2 4.47Å; V616-F627 HydrophobicContact CB-CE2 4.04Å; V616-F627 HydrophobicContact CG2-CD2 3.76Å; V616-F627 HydrophobicContact CG2-CE2 3.68Å; L625-F627 HydrophobicContact CB-CD2 4.45Å; L625-F627 HydrophobicContact CB-CE2 3.73Å; L625-F627 HydrophobicContact CB-CZ 4.35Å; L625-F627 HydrophobicContact CD1-CE2 4.2Å; L625-F627 HydrophobicContact CD1-CZ 4.17Å; F627-G632 WeakPolarHBondContact CD1-O 3.49Å; F627-F633 HydrophobicContact CD1-CB 3.62Å; F627-F633 HydrophobicContact CE1-CB 3.42Å; F627-F633 VanDerWaalsContact CE1-CB 3.42Å; F627-F633 HydrophobicContact CE1-CD1 4.5Å; F627-F633 HydrophobicContact CE1-CG 4.16Å; F627-F633 HydrophobicContact CE2-CB 4.43Å; F627-F633 HydrophobicContact CG-CB 4.22Å; F627-F633 HydrophobicContact CZ-CB 3.84Å; F627-F633 HydrophobicContact CZ-CG 4.41Å
628P85.1Confident83.6Confident26 Ų2653.4 Ų53.417%0.16929%0.29CS..  trans-63.2151.1175.2-20.933.7000111.6D613 Q626 E630 G631D613-P628 WeakPolarHBondContact OD1-CA 3.37Å; Q626-P628 WeakPolarHBondContact O-CD 3.44Å; P628-E630 PolarHBondContact O-N 3.06Å; P628-E630 VanDerWaalsContact O-N 3.16Å; P628-G631 PolarHBondContact O-N 2.93Å
629K76.1Confident83.3Confident123 Ų12361.4 Ų61.454%0.53533%0.327SS..THydrogen-bonded Turntrans-56.8-29.9173.8-78.8-178.3165.7169.60113.8G612 D613 G631G612-K629 VanDerWaalsContact O-CE 3.27Å; G612-K629 WeakPolarHBondContact O-CE 3.48Å; G612-K629 WeakPolarHBondContact O-CG 3.45Å; D613-K629 PolarHBondContact OD1-N 2.71Å; K629-G631 PolarHBondContact O-N 2.83Å
630E72.9Confident83.2Confident169 Ų16963.4 Ų63.479%0.7935%0.351SS*.THydrogen-bonded Turntrans-71.9-13.6179.2-61-179-17700112.8P628P628-E630 PolarHBondContact O-N 3.06Å; P628-E630 VanDerWaalsContact O-N 3.16Å
631G74.1Confident83.8Confident35 Ų3561.4 Ų61.436%0.36133%0.328SS..SBendtrans107.4176.3179.800000113.5P628 K629P628-G631 PolarHBondContact O-N 2.93Å; K629-G631 PolarHBondContact O-N 2.83Å
632G77.8Confident83.9Confident58 Ų5861.3 Ų61.360%0.59834%0.335SS*.  trans73.8-170.5-172.400000113.2F627F627-G632 WeakPolarHBondContact CD1-O 3.49Å
633F82.1Confident83.7Confident105 Ų10557.4 Ų57.446%0.46132%0.32SS..  trans-148.1152.7172.774-87.5000111L625 Q626 F627 I635L625-F633 HydrophobicContact CD2-CD2 4.21Å; L625-F633 HydrophobicContact CD2-CE2 4.47Å; Q626-F633 CarbonylContact O-C 3.56Å; Q626-F633 VanDerWaalsContact O-CA 3.22Å; Q626-F633 WeakPolarHBondContact O-CA 3.12Å; F627-F633 HydrophobicContact CD1-CB 3.62Å; F627-F633 HydrophobicContact CE1-CB 3.42Å; F627-F633 VanDerWaalsContact CE1-CB 3.42Å; F627-F633 HydrophobicContact CE1-CD1 4.5Å; F627-F633 HydrophobicContact CE1-CG 4.16Å; F627-F633 HydrophobicContact CE2-CB 4.43Å; F627-F633 HydrophobicContact CG-CB 4.22Å; F627-F633 HydrophobicContact CZ-CB 3.84Å; F627-F633 HydrophobicContact CZ-CG 4.41Å; F633-I635 HydrophobicContact CE2-CG1 4.38Å
634N85.3Confident83.8Confident86 Ų8656.8 Ų56.846%0.4632%0.318SS..EExtended strand (participates in β ladder)trans-122.6143.3174.3-62.1-49.6000109.5L625 Q626L625-N634 CarbonylContact C-O 3.44Å; L625-N634 WeakPolarHBondContact CA-O 3.4Å; Q626-N634 PolarHBondContact N-O 3.28Å; Q626-N634 PolarHBondContact O-N 3.02Å
635I87.5Confident83.6Confident74 Ų7457.8 Ų57.838%0.37932%0.323SS..EExtended strand (participates in β ladder)trans-85.4116168.9-57.6170.5000107.6E623 L625 F633 Q638E623-I635 HydrophobicContact CG-CG2 4.23Å; L625-I635 HydrophobicContact CD2-CB 4.38Å; L625-I635 HydrophobicContact CD2-CG1 3.73Å; F633-I635 HydrophobicContact CE2-CG1 4.38Å; I635-Q638 HydrophobicContact CG2-CB 4.07Å
636L87.4Confident83.7Confident22 Ų2257.7 Ų57.712%0.11532%0.324CS..EExtended strand (participates in β ladder)trans-87.8-40.1180-74.2-176.6000112.9V380 L615 I624 Q626 Y670V380-L636 HydrophobicContact CG1-CD2 3.93Å; L615-L636 HydrophobicContact CD2-CD1 3.7Å; I624-L636 PolarHBondContact O-N 3.06Å; Q626-L636 HydrophobicContact CB-CD1 3.75Å; Q626-L636 HydrophobicContact CB-CD2 4.25Å; Q626-L636 HydrophobicContact CB-CG 3.77Å; L636-Y670 HydrophobicContact CD1-CD2 4.47Å; L636-Y670 HydrophobicContact CD1-CE2 3.82Å; L636-Y670 HydrophobicContact CD2-CE2 4.47Å
637I88.6Confident83.9Confident10 Ų1056.9 Ų56.95%0.05132%0.321CS..EExtended strand (participates in β ladder)trans-139.8130.3-177-58.9172.1000107.5C381 E623 I624 L641 L655 V657 F668C381-I637 HydrophobicContact CB-CD1 4.26Å; C381-I637 HydrophobicContact CB-CG1 3.88Å; E623-I637 CarbonylContact C-O 3.56Å; E623-I637 VanDerWaalsContact CA-O 3.23Å; E623-I637 WeakPolarHBondContact CA-O 3.46Å; I624-I637 HydrophobicContact CB-CB 4.09Å; I624-I637 HydrophobicContact CB-CD1 4.45Å; I624-I637 HydrophobicContact CB-CG1 4.44Å; I624-I637 HydrophobicContact CG1-CB 3.96Å; I624-I637 HydrophobicContact CG1-CD1 4.05Å; I624-I637 HydrophobicContact CG1-CG1 4.39Å; I624-I637 PolarHBondContact N-O 3.23Å; I624-I637 PolarHBondContact O-N 3.3Å; I637-L641 HydrophobicContact CB-CD1 4.31Å; I637-L641 HydrophobicContact CG2-CD1 3.66Å; I637-L641 HydrophobicContact CG2-CG 4.01Å; I637-L655 HydrophobicContact CD1-CD2 3.79Å; I637-V657 HydrophobicContact CD1-CG2 4.2Å; I637-F668 HydrophobicContact CD1-CB 4.33Å; I637-F668 HydrophobicContact CD1-CD1 3.74Å; I637-F668 HydrophobicContact CD1-CD2 3.68Å; I637-F668 HydrophobicContact CD1-CE1 3.88Å; I637-F668 HydrophobicContact CD1-CE2 3.81Å; I637-F668 HydrophobicContact CD1-CG 3.65Å; I637-F668 HydrophobicContact CD1-CZ 3.92Å; I637-F668 HydrophobicContact CG1-CD1 4.42Å; I637-F668 HydrophobicContact CG1-CE1 4.47Å; I637-F668 HydrophobicContact CG2-CE1 4.28Å; I637-F668 HydrophobicContact CG2-CZ 4.32Å
638Q84.8Confident84.3Confident120 Ų12056.6 Ų56.656%0.56132%0.321SS*.  trans-129.7-10.7178.9-167.4166.722.200113.1E623 I635E623-Q638 HydrophobicContact CG-CB 4.21Å; E623-Q638 HydrophobicContact CG-CG 3.87Å; E623-Q638 WeakPolarHBondContact OE1-CG 3.42Å; E623-Q638 PolarHBondContact OE1-NE2 3.24Å; I635-Q638 HydrophobicContact CG2-CB 4.07Å
639E81.3Confident84.6Confident168 Ų16856.8 Ų56.879%0.78532%0.321SS*.SBendtrans-125.4153.2-177.2-65-173.2176.500112L641E639-L641 VanDerWaalsContact C-N 3.34Å; E639-L641 PolarHBondContact O-N 3.37Å
640G76.4Confident85.2Confident60 Ų6051.9 Ų51.962%0.61930%0.301SS*.SBendtrans78.111.9173.500000115.3K666G640-K666 PolarHBondContact O-NZ 3.12Å
641L86.8Confident85.5Confident10 Ų1050.7 Ų50.75%0.05230%0.296CS..  trans-110.2143.8173.4-58.7178.5000110.6K622 I624 I637 E639 P644 V657 K666 F668K622-L641 HydrophobicContact CB-CB 4.33Å; I624-L641 HydrophobicContact CD1-CD1 4Å; I624-L641 HydrophobicContact CG1-CD1 3.7Å; I637-L641 HydrophobicContact CB-CD1 4.31Å; I637-L641 HydrophobicContact CG2-CD1 3.66Å; I637-L641 HydrophobicContact CG2-CG 4.01Å; E639-L641 VanDerWaalsContact C-N 3.34Å; E639-L641 PolarHBondContact O-N 3.37Å; L641-P644 HydrophobicContact CB-CG 4.36Å; L641-P644 HydrophobicContact CD1-CB 4.09Å; L641-P644 HydrophobicContact CD1-CG 4.13Å; L641-V657 HydrophobicContact CD1-CG1 4.29Å; L641-V657 HydrophobicContact CD2-CB 4.43Å; L641-V657 HydrophobicContact CD2-CG1 3.85Å; L641-K666 HydrophobicContact CD2-CD 3.81Å; L641-F668 HydrophobicContact CD2-CE2 4.35Å; L641-F668 HydrophobicContact CD2-CZ 4.15Å
642T82.2Confident85.5Confident65 Ų6557.3 Ų57.340%0.39932%0.315SS..SBendtrans-108.4-47.7176.260.60000112.3D659 W661 D662T642-D659 PolarHBondContact N-OD2 2.99Å; T642-D659 PolarHBondContact OG1-OD1 3.5Å; T642-D659 PolarHBondContact OG1-OD2 3Å; T642-W661 WeakPolarHBondContact OG1-CB 3.18Å; T642-D662 PolarHBondContact OG1-N 2.81Å
643C82.8Confident85.4Confident22 Ų2255.2 Ų55.215%0.14929%0.294CS..  trans-150.581.6174.1-175.50000110.1V645 D659 C660 W661C643-V645 PolarHBondContact O-N 3.33Å; C643-D659 PolarHBondContact N-OD1 3.41Å; C643-C660 HydrophobicContact CB-CB 4.46Å; C643-C660 PolarHBondContact O-N 3.26Å; C643-W661 HydrophobicContact CB-CB 3.87Å; C643-W661 HydrophobicContact CB-CG 3.73Å
644P89.9Confident85.7Confident0 Ų053.4 Ų53.40%029%0.286CS..EExtended strand (participates in β ladder)trans-72.6110.8-179.929.4-35.3000111.2T604 T617 S619 I624 L641 V657 L658T604-P644 PolarHBondContact OG1-O 2.92Å; T617-P644 WeakPolarHBondContact CB-O 3.42Å; T617-P644 PolarHBondContact OG1-O 3.38Å; S619-P644 PolarHBondContact OG-O 2.75Å; I624-P644 HydrophobicContact CD1-CB 3.95Å; I624-P644 HydrophobicContact CD1-CG 4.49Å; L641-P644 HydrophobicContact CB-CG 4.36Å; L641-P644 HydrophobicContact CD1-CB 4.09Å; L641-P644 HydrophobicContact CD1-CG 4.13Å; P644-V657 HydrophobicContact CB-CG1 3.76Å; P644-L658 WeakPolarHBondContact CA-O 3.47Å
645V87.5Confident86.1Confident20 Ų2049.3 Ų49.312%0.12126%0.264CS..EExtended strand (participates in β ladder)trans-110-10.5-175.4-63.90000114P400 T604 C643 L658 C660P400-V645 WeakPolarHBondContact O-CG2 3.44Å; T604-V645 CarbonylContact C-O 3.55Å; C643-V645 PolarHBondContact O-N 3.33Å; V645-L658 HydrophobicContact CG2-CB 4.42Å; V645-L658 HydrophobicContact CG2-CD2 3.92Å; V645-L658 HydrophobicContact CG2-CG 3.98Å; V645-L658 PolarHBondContact N-O 2.96Å; V645-C660 HydrophobicContact CB-CB 4.32Å; V645-C660 HydrophobicContact CG1-CB 3.62Å; V645-C660 HydrophobicContact CG2-CB 3.71Å
646G91.5Very high86.4Confident4 Ų445.9 Ų45.94%0.04125%0.247CC..EExtended strand (participates in β ladder)trans-152.6147.8-178.800000111.3V657 L658G646-V657 WeakPolarHBondContact O-CA 3.31Å; G646-L658 PolarHBondContact O-N 3.44Å
647V95.4Very high86.8Confident6 Ų644.8 Ų44.84%0.03624%0.241CC..EExtended strand (participates in β ladder)trans-138.2139.5179.2610000109.6C607 L615 T617 L655 L656C607-V647 HydrophobicContact CB-CG1 4.18Å; C607-V647 WeakPolarHBondContact CB-O 3.3Å; L615-V647 HydrophobicContact CB-CG1 4.46Å; L615-V647 HydrophobicContact CB-CG2 4.34Å; T617-V647 HydrophobicContact CG2-CB 3.57Å; T617-V647 HydrophobicContact CG2-CG1 3.69Å; V647-L655 HydrophobicContact CG2-CD1 3.42Å; V647-L655 VanDerWaalsContact CG2-CD1 3.42Å; V647-L655 HydrophobicContact CG2-CG 4.27Å; V647-L656 CarbonylContact C-O 3.47Å; V647-L656 VanDerWaalsContact CA-O 3.31Å; V647-L656 WeakPolarHBondContact CA-O 3.44Å
648A94.6Very high87.1Confident6 Ų644.3 Ų44.35%0.0524%0.239CC..EExtended strand (participates in β ladder)trans-148.1149.8174.200000110.8I403 V405 L656I403-A648 HydrophobicContact CG1-CB 4.46Å; I403-A648 HydrophobicContact CG2-CB 4.26Å; V405-A648 HydrophobicContact CG2-CB 3.87Å; A648-L656 HydrophobicContact CB-CB 4.48Å; A648-L656 PolarHBondContact N-O 3.45Å; A648-L656 WeakPolarHBondContact O-CB 3.34Å; A648-L656 PolarHBondContact O-N 2.84Å
649T92.8Very high87.4Confident29 Ų2938.6 Ų38.618%0.17821%0.212CC..EExtended strand (participates in β ladder)trans-106.5145.2174.960.10000110.6D609 L615 Q654 L655 Y670D609-T649 HydrophobicContact CB-CG2 4.02Å; L615-T649 HydrophobicContact CD1-CG2 3.58Å; T649-Q654 WeakPolarHBondContact CA-O 3.29Å; T649-L655 HydrophobicContact CG2-CD1 4Å; T649-Y670 HydrophobicContact CG2-CD1 4.42Å; T649-Y670 HydrophobicContact CG2-CE1 4.39Å
650T87.7Confident87.5Confident20 Ų2031.2 Ų31.212%0.12318%0.179CC..EExtended strand (participates in β ladder)trans-97.815517271.80000110.3V405 K652 G653 Q654 L656V405-T650 HydrophobicContact CG2-CG2 4.4Å; T650-K652 PolarHBondContact O-N 3.01Å; T650-K652 PolarHBondContact OG1-N 3.47Å; T650-G653 PolarHBondContact O-N 3.14Å; T650-Q654 HydrophobicContact CG2-CB 4.25Å; T650-Q654 PolarHBondContact N-O 3.42Å; T650-Q654 WeakPolarHBondContact OG1-CB 3.5Å; T650-Q654 PolarHBondContact OG1-N 3.43Å; T650-Q654 VanDerWaalsContact OG1-N 3.15Å; T650-L656 HydrophobicContact CG2-CD1 3.82Å; T650-L656 HydrophobicContact CG2-CD2 4.37Å; T650-L656 HydrophobicContact CG2-CG 4Å
651Q80Confident87.7Confident145 Ų14537.6 Ų37.668%0.67818%0.184SC*.THydrogen-bonded Turntrans-58-17173.1-67.8173.63.500113.7P407 G653P407-Q651 PolarHBondContact O-NE2 2.95Å; Q651-G653 VanDerWaalsContact C-N 3.33Å
652K72.6Confident87.2Confident173 Ų17339.9 Ų39.975%0.75220%0.196SC*.THydrogen-bonded Turntrans-88.66.1178.6-63.8-175.2177.6-177.10113.4T650T650-K652 PolarHBondContact O-N 3.01Å; T650-K652 PolarHBondContact OG1-N 3.47Å
653G76.6Confident87.4Confident15 Ų1538.1 Ų38.116%0.15518%0.184CC..THydrogen-bonded Turntrans70.543-176.100000112.4T650 Q651 Y670T650-G653 PolarHBondContact O-N 3.14Å; Q651-G653 VanDerWaalsContact C-N 3.33Å; G653-Y670 CarbonylContact C-O 3.47Å; G653-Y670 CarbonylContact O-C 3.58Å; G653-Y670 WeakPolarHBondContact O-CA 3.17Å; G653-Y670 PolarHBondContact O-N 3.42Å
654Q88.4Confident87.5Confident66 Ų6637.1 Ų37.131%0.30818%0.177SC..EExtended strand (participates in β ladder)trans-114142.4169.6-55.2-174.8-47.900109.5T649 T650 V667 F668T649-Q654 WeakPolarHBondContact CA-O 3.29Å; T650-Q654 HydrophobicContact CG2-CB 4.25Å; T650-Q654 PolarHBondContact N-O 3.42Å; T650-Q654 WeakPolarHBondContact OG1-CB 3.5Å; T650-Q654 PolarHBondContact OG1-N 3.43Å; T650-Q654 VanDerWaalsContact OG1-N 3.15Å; Q654-V667 HydrophobicContact CB-CG1 4.25Å; Q654-F668 WeakPolarHBondContact CA-O 3.24Å
655L92.9Very high87.7Confident0 Ų037.1 Ų37.10%018%0.177CC..EExtended strand (participates in β ladder)trans-100.2125174.4-175.967.7000109.2L615 I624 I637 V647 T649 V657 V667 F668 Y670L615-L655 HydrophobicContact CD1-CD1 3.56Å; I624-L655 HydrophobicContact CG2-CD2 4.36Å; I637-L655 HydrophobicContact CD1-CD2 3.79Å; V647-L655 HydrophobicContact CG2-CD1 3.42Å; V647-L655 VanDerWaalsContact CG2-CD1 3.42Å; V647-L655 HydrophobicContact CG2-CG 4.27Å; T649-L655 HydrophobicContact CG2-CD1 4Å; L655-V657 HydrophobicContact CD2-CG2 4.33Å; L655-V657 HydrophobicContact CG-CG2 4.22Å; L655-V667 WeakPolarHBondContact O-CA 3.33Å; L655-F668 HydrophobicContact CB-CB 4.31Å; L655-F668 PolarHBondContact N-O 2.85Å; L655-F668 PolarHBondContact O-N 3.22Å; L655-Y670 HydrophobicContact CB-CG 4.25Å
656L94.4Very high87.9Confident2 Ų236.7 Ų36.71%0.0117%0.174CC..EExtended strand (participates in β ladder)trans-104.3121.5175.8-54.8178.9000108I403 V405 I411 V647 A648 T650 V665 V667I403-L656 HydrophobicContact CD1-CB 3.87Å; I403-L656 HydrophobicContact CD1-CD1 4.28Å; V405-L656 HydrophobicContact CG2-CD1 3.66Å; I411-L656 HydrophobicContact CD1-CD1 3.7Å; I411-L656 HydrophobicContact CD1-CD2 4.45Å; I411-L656 HydrophobicContact CG1-CD1 3.78Å; I411-L656 HydrophobicContact CG2-CD1 4.16Å; V647-L656 CarbonylContact C-O 3.47Å; V647-L656 VanDerWaalsContact CA-O 3.31Å; V647-L656 WeakPolarHBondContact CA-O 3.44Å; A648-L656 HydrophobicContact CB-CB 4.48Å; A648-L656 PolarHBondContact N-O 3.45Å; A648-L656 WeakPolarHBondContact O-CB 3.34Å; A648-L656 PolarHBondContact O-N 2.84Å; T650-L656 HydrophobicContact CG2-CD1 3.82Å; T650-L656 HydrophobicContact CG2-CD2 4.37Å; T650-L656 HydrophobicContact CG2-CG 4Å; L656-V665 HydrophobicContact CB-CG1 4Å; L656-V665 HydrophobicContact CD2-CG1 4.39Å; L656-V667 HydrophobicContact CD2-CB 4.21Å; L656-V667 HydrophobicContact CD2-CG1 3.95Å; L656-V667 HydrophobicContact CD2-CG2 3.69Å
657V95.9Very high87.8Confident0 Ų036.6 Ų36.60%017%0.172CC..EExtended strand (participates in β ladder)trans-114.1120.2175.8-178.20000108.2I624 I637 L641 P644 G646 L655 V665 K666 F668I624-V657 HydrophobicContact CD1-CG1 3.81Å; I624-V657 HydrophobicContact CD1-CG2 4.01Å; I624-V657 HydrophobicContact CG1-CG1 4.48Å; I624-V657 HydrophobicContact CG1-CG2 4.04Å; I637-V657 HydrophobicContact CD1-CG2 4.2Å; L641-V657 HydrophobicContact CD1-CG1 4.29Å; L641-V657 HydrophobicContact CD2-CB 4.43Å; L641-V657 HydrophobicContact CD2-CG1 3.85Å; P644-V657 HydrophobicContact CB-CG1 3.76Å; G646-V657 WeakPolarHBondContact O-CA 3.31Å; L655-V657 HydrophobicContact CD2-CG2 4.33Å; L655-V657 HydrophobicContact CG-CG2 4.22Å; V657-V665 CarbonylContact O-C 3.59Å; V657-V665 WeakPolarHBondContact O-CA 3.49Å; V657-K666 PolarHBondContact N-O 2.89Å; V657-K666 PolarHBondContact O-N 2.92Å; V657-F668 HydrophobicContact CB-CE2 4.14Å; V657-F668 HydrophobicContact CG2-CD2 4.03Å; V657-F668 HydrophobicContact CG2-CE2 3.92Å
658L94.8Very high87.6Confident0 Ų036.8 Ų36.80%017%0.172CC..EExtended strand (participates in β ladder)trans-84.6112173.9-179.266.6000109.1P400 I403 V413 P644 V645 G646 V665P400-L658 HydrophobicContact CB-CD1 3.77Å; P400-L658 HydrophobicContact CB-CD2 3.94Å; P400-L658 HydrophobicContact CB-CG 4.19Å; P400-L658 HydrophobicContact CG-CD1 3.79Å; P400-L658 HydrophobicContact CG-CD2 4.44Å; P400-L658 HydrophobicContact CG-CG 4.22Å; I403-L658 HydrophobicContact CB-CB 4.1Å; I403-L658 HydrophobicContact CB-CD2 4.22Å; I403-L658 HydrophobicContact CG2-CB 3.87Å; V413-L658 HydrophobicContact CG1-CD1 4.03Å; V413-L658 HydrophobicContact CG1-CD2 4.3Å; P644-L658 WeakPolarHBondContact CA-O 3.47Å; V645-L658 HydrophobicContact CG2-CB 4.42Å; V645-L658 HydrophobicContact CG2-CD2 3.92Å; V645-L658 HydrophobicContact CG2-CG 3.98Å; V645-L658 PolarHBondContact N-O 2.96Å; G646-L658 PolarHBondContact O-N 3.44Å; L658-V665 HydrophobicContact CD1-CG2 3.62Å
659D90.7Very high87.3Confident0 Ų038.8 Ų38.80%018%0.184CC..EExtended strand (participates in β ladder)trans-102.3105.7-179.8-164.8-18.9000109.5T642 C643 D662 H663 C664 K666T642-D659 PolarHBondContact N-OD2 2.99Å; T642-D659 PolarHBondContact OG1-OD1 3.5Å; T642-D659 PolarHBondContact OG1-OD2 3Å; C643-D659 PolarHBondContact N-OD1 3.41Å; D659-D662 HydrophobicContact CB-CB 4.13Å; D659-H663 PolarHBondContact O-N 3.43Å; D659-H663 VanDerWaalsContact O-N 3.1Å; D659-C664 PolarHBondContact N-O 3.37Å; D659-C664 PolarHBondContact O-N 3.29Å; D659-K666 HydrophobicContact CB-CD 4.27Å; D659-K666 IonicContact OD2-NZ 3.58Å; D659-K666 PolarHBondContact OD2-NZ 3.28Å
660C84.7Confident86.9Confident12 Ų1237.8 Ų37.88%0.08118%0.177CC..THydrogen-bonded Turntrans-65.4-42.8-169.8-179.30000112.3C643 V645 H663C643-C660 HydrophobicContact CB-CB 4.46Å; C643-C660 PolarHBondContact O-N 3.26Å; V645-C660 HydrophobicContact CB-CB 4.32Å; V645-C660 HydrophobicContact CG1-CB 3.62Å; V645-C660 HydrophobicContact CG2-CB 3.71Å; C660-H663 PolarHBondContact O-N 3.36Å
661W78.6Confident86Confident195 Ų19541.5 Ų41.574%0.73920%0.2SC*.THydrogen-bonded Turntrans-81.1-27-175.4-83.959.9000112.7T642 C643 H663T642-W661 WeakPolarHBondContact OG1-CB 3.18Å; C643-W661 HydrophobicContact CB-CB 3.87Å; C643-W661 HydrophobicContact CB-CG 3.73Å; W661-H663 PolarHBondContact O-CD2 3.14Å; W661-H663 VanDerWaalsContact O-CD2 3.29Å
662D77.3Confident85.2Confident57 Ų5737.2 Ų37.231%0.30518%0.18SC..THydrogen-bonded Turntrans-83.90.3169.6-156.916.7000112.3T642 D659 C664 K666T642-D662 PolarHBondContact OG1-N 2.81Å; D659-D662 HydrophobicContact CB-CB 4.13Å; D662-C664 PolarHBondContact O-N 3.45Å; D662-C664 VanDerWaalsContact O-N 3.14Å; D662-C664 PolarHBondContact OD2-SG 2.85Å; D662-K666 WeakPolarHBondContact OD2-CE 3.25Å; D662-K666 IonicContact OD2-NZ 2.71Å; D662-K666 PolarHBondContact OD2-NZ 3.01Å
663H85.8Confident84.4Confident28 Ų2835.2 Ų35.213%0.1317%0.167CC..THydrogen-bonded Turntrans49.440.4178.6-58.5-81.8000113.2G388 C389 K390 F397 D659 C660 W661G388-H663 CarbonylContact C-O 3.53Å; C389-H663 CarbonylContact C-O 3.57Å; C389-H663 WeakPolarHBondContact CA-O 3.42Å; C389-H663 PolarHBondContact N-O 3.05Å; K390-H663 HydrophobicContact CB-CB 3.98Å; F397-H663 WeakPolarHBondContact CD2-O 3.38Å; F397-H663 PolarHBondContact O-ND1 2.9Å; D659-H663 PolarHBondContact O-N 3.43Å; D659-H663 VanDerWaalsContact O-N 3.1Å; C660-H663 PolarHBondContact O-N 3.36Å; W661-H663 PolarHBondContact O-CD2 3.14Å; W661-H663 VanDerWaalsContact O-CD2 3.29Å
664C86.5Confident82.8Confident1 Ų145.4 Ų45.41%0.00720%0.201CC..EExtended strand (participates in β ladder)trans-150.8163.5-174.273.20000112.9M387 G388 D659 D662M387-C664 CarbonylContact O-C 3.54Å; M387-C664 VanDerWaalsContact O-CA 3.31Å; M387-C664 WeakPolarHBondContact O-CA 3.37Å; M387-C664 VanDerWaalsContact O-CB 3.26Å; M387-C664 WeakPolarHBondContact O-CB 3.44Å; G388-C664 WeakPolarHBondContact O-CB 3.48Å; D659-C664 PolarHBondContact N-O 3.37Å; D659-C664 PolarHBondContact O-N 3.29Å; D662-C664 PolarHBondContact O-N 3.45Å; D662-C664 VanDerWaalsContact O-N 3.14Å; D662-C664 PolarHBondContact OD2-SG 2.85Å
665V92.3Very high80.6Confident0 Ų049.3 Ų49.30%022%0.219CC..EExtended strand (participates in β ladder)trans-100.6123.2166.2-178.80000108.3K386 M387 F397 I403 V413 L656 V657 L658K386-V665 CarbonylContact C-O 3.56Å; K386-V665 WeakPolarHBondContact CA-O 3.42Å; M387-V665 HydrophobicContact CG-CB 3.59Å; M387-V665 HydrophobicContact CG-CG1 4.36Å; M387-V665 HydrophobicContact CG-CG2 4.34Å; M387-V665 PolarHBondContact N-O 2.77Å; M387-V665 PolarHBondContact O-N 3.37Å; M387-V665 HydrophobicContact SD-CB 4.09Å; M387-V665 HydrophobicContact SD-CG1 4.43Å; F397-V665 HydrophobicContact CE2-CG2 4.43Å; I403-V665 HydrophobicContact CD1-CB 4.39Å; I403-V665 HydrophobicContact CD1-CG1 3.6Å; I403-V665 HydrophobicContact CD1-CG2 3.82Å; V413-V665 HydrophobicContact CG2-CG2 4.06Å; L656-V665 HydrophobicContact CB-CG1 4Å; L656-V665 HydrophobicContact CD2-CG1 4.39Å; V657-V665 CarbonylContact O-C 3.59Å; V657-V665 WeakPolarHBondContact O-CA 3.49Å; L658-V665 HydrophobicContact CD1-CG2 3.62Å
666K92.1Very high77.7Confident12 Ų1254 Ų545%0.05225%0.252CS..EExtended strand (participates in β ladder)trans-95.6128.5175.6-66.7175.3176.3166.60109.1F383 G640 L641 V657 D659 D662 F668F383-K666 HydrophobicContact CD2-CB 4.48Å; F383-K666 HydrophobicContact CE2-CB 4.12Å; F383-K666 HydrophobicContact CE2-CG 4.12Å; G640-K666 PolarHBondContact O-NZ 3.12Å; L641-K666 HydrophobicContact CD2-CD 3.81Å; V657-K666 PolarHBondContact N-O 2.89Å; V657-K666 PolarHBondContact O-N 2.92Å; D659-K666 HydrophobicContact CB-CD 4.27Å; D659-K666 IonicContact OD2-NZ 3.58Å; D659-K666 PolarHBondContact OD2-NZ 3.28Å; D662-K666 WeakPolarHBondContact OD2-CE 3.25Å; D662-K666 IonicContact OD2-NZ 2.71Å; D662-K666 PolarHBondContact OD2-NZ 3.01Å; K666-F668 HydrophobicContact CB-CD2 4.35Å; K666-F668 HydrophobicContact CB-CE2 3.51Å; K666-F668 HydrophobicContact CB-CZ 4.09Å
667V90.3Very high74.7Confident1 Ų159.2 Ų59.21%0.00629%0.289CS..EExtended strand (participates in β ladder)trans-104.4126.1-178.6-173.20000108.4V384 K385 M387 Q654 L655 L656V384-V667 HydrophobicContact CB-CB 4.47Å; V384-V667 HydrophobicContact CB-CG1 4.4Å; V384-V667 WeakPolarHBondContact CB-O 3.23Å; V384-V667 PolarHBondContact N-O 3.32Å; K385-V667 HydrophobicContact CG-CB 3.93Å; K385-V667 HydrophobicContact CG-CG2 3.9Å; K385-V667 PolarHBondContact N-O 3.1Å; K385-V667 PolarHBondContact O-N 3.11Å; M387-V667 HydrophobicContact CE-CG2 3.97Å; Q654-V667 HydrophobicContact CB-CG1 4.25Å; L655-V667 WeakPolarHBondContact O-CA 3.33Å; L656-V667 HydrophobicContact CD2-CB 4.21Å; L656-V667 HydrophobicContact CD2-CG1 3.95Å; L656-V667 HydrophobicContact CD2-CG2 3.69Å
668F91.3Very high71.7Confident11 Ų1165.5 Ų65.55%0.04833%0.327CS..EExtended strand (participates in β ladder)trans-117.7151.1176.5-60.7-99.8000110.5C381 Q382 F383 I637 L641 Q654 L655 V657 K666C381-F668 HydrophobicContact CB-CB 4.42Å; Q382-F668 CarbonylContact O-C 3.6Å; Q382-F668 WeakPolarHBondContact O-CA 3.42Å; F383-F668 HydrophobicContact CB-CD1 4.09Å; F383-F668 HydrophobicContact CB-CE1 3.88Å; F383-F668 HydrophobicContact CD2-CE1 4.09Å; F383-F668 HydrophobicContact CD2-CZ 4.1Å; I637-F668 HydrophobicContact CD1-CB 4.33Å; I637-F668 HydrophobicContact CD1-CD1 3.74Å; I637-F668 HydrophobicContact CD1-CD2 3.68Å; I637-F668 HydrophobicContact CD1-CE1 3.88Å; I637-F668 HydrophobicContact CD1-CE2 3.81Å; I637-F668 HydrophobicContact CD1-CG 3.65Å; I637-F668 HydrophobicContact CD1-CZ 3.92Å; I637-F668 HydrophobicContact CG1-CD1 4.42Å; I637-F668 HydrophobicContact CG1-CE1 4.47Å; I637-F668 HydrophobicContact CG2-CE1 4.28Å; I637-F668 HydrophobicContact CG2-CZ 4.32Å; L641-F668 HydrophobicContact CD2-CE2 4.35Å; L641-F668 HydrophobicContact CD2-CZ 4.15Å; Q654-F668 WeakPolarHBondContact CA-O 3.24Å; L655-F668 HydrophobicContact CB-CB 4.31Å; L655-F668 PolarHBondContact N-O 2.85Å; L655-F668 PolarHBondContact O-N 3.22Å; V657-F668 HydrophobicContact CB-CE2 4.14Å; V657-F668 HydrophobicContact CG2-CD2 4.03Å; V657-F668 HydrophobicContact CG2-CE2 3.92Å; K666-F668 HydrophobicContact CB-CD2 4.35Å; K666-F668 HydrophobicContact CB-CE2 3.51Å; K666-F668 HydrophobicContact CB-CZ 4.09Å
669T87.7Confident68.6Low48 Ų4874.2 Ų74.229%0.29439%0.388SS..EExtended strand (participates in β ladder)trans-62.9143.5162.158.30000108.5C381 Q382 V384C381-T669 VanDerWaalsContact CA-O 3.28Å; C381-T669 WeakPolarHBondContact CA-O 3.28Å; Q382-T669 WeakPolarHBondContact CB-OG1 3.49Å; Q382-T669 PolarHBondContact N-OG1 3.44Å; Q382-T669 PolarHBondContact O-N 2.99Å; Q382-T669 PolarHBondContact O-OG1 2.96Å; V384-T669 HydrophobicContact CG2-CG2 3.55Å
670Y84.5Confident67.5Low7 Ų777.9 Ų77.93%0.02741%0.407CS..  trans-143.495.8176.3-177.5-119.6000109.5D609 L615 Q626 L636 T649 G653 L655 Q672D609-Y670 HydrophobicContact CB-CE1 4Å; D609-Y670 WeakPolarHBondContact OD2-CE1 3.47Å; D609-Y670 PolarHBondContact OD2-OH 2.99Å; L615-Y670 HydrophobicContact CD1-CE1 4.48Å; Q626-Y670 PolarHBondContact NE2-OH 3.01Å; L636-Y670 HydrophobicContact CD1-CD2 4.47Å; L636-Y670 HydrophobicContact CD1-CE2 3.82Å; L636-Y670 HydrophobicContact CD2-CE2 4.47Å; T649-Y670 HydrophobicContact CG2-CD1 4.42Å; T649-Y670 HydrophobicContact CG2-CE1 4.39Å; G653-Y670 CarbonylContact C-O 3.47Å; G653-Y670 CarbonylContact O-C 3.58Å; G653-Y670 WeakPolarHBondContact O-CA 3.17Å; G653-Y670 PolarHBondContact O-N 3.42Å; L655-Y670 HydrophobicContact CB-CG 4.25Å; Y670-Q672 HydrophobicContact CD1-CG 4.05Å; Y670-Q672 HydrophobicContact CE1-CG 3.84Å; Y670-Q672 PolarHBondContact O-N 2.74Å; Y670-Q672 VanDerWaalsContact O-N 3.14Å
671V69.3Low66.6Low99 Ų9981.4 Ų81.460%0.642%0.424SS*.  trans-79.1101.1-179.3-175.80000108.7R673V671-R673 PolarHBondContact O-N 3.02Å
672Q63.8Low66Low55 Ų5575.1 Ų75.126%0.25741%0.407SS..  trans-64.199.3168.8-72.4172.6-9.700108.3Y670 R674Y670-Q672 HydrophobicContact CD1-CG 4.05Å; Y670-Q672 HydrophobicContact CE1-CG 3.84Å; Y670-Q672 PolarHBondContact O-N 2.74Å; Y670-Q672 VanDerWaalsContact O-N 3.14Å; Q672-R674 PolarHBondContact O-N 2.97Å
673R55.8Low65.3Low131 Ų13176.1 Ų76.149%0.49441%0.413SS..  trans-65112171-71.9-172.7-176.3168.55.8107.2N611 V671 H675N611-R673 PolarHBondContact ND2-O 3.04Å; V671-R673 PolarHBondContact O-N 3.02Å; R673-H675 PolarHBondContact O-N 2.82Å
674R42.4Very low64Low229 Ų22979.1 Ų79.186%0.86443%0.43SS*.  trans-68.7111.1164.3-75.1-175.9178.3176.5-1106.6Q672 S676Q672-R674 PolarHBondContact O-N 2.97Å; R674-S676 PolarHBondContact O-N 2.75Å; R674-S676 VanDerWaalsContact O-N 3.13Å
675H42.6Very low62.5Low148 Ų14884.3 Ų84.369%0.68546%0.459SS*.  trans-68.5108.5158.4-75.7-61.7000106.5R673 S677R673-H675 PolarHBondContact O-N 2.82Å; H675-S677 PolarHBondContact O-N 3.41Å
676S31.6Very low60.4Low98 Ų9890.4 Ų90.469%0.68549%0.492SS*.  trans-56.1110.7163.849.80000107R674 T678R674-S676 PolarHBondContact O-N 2.75Å; R674-S676 VanDerWaalsContact O-N 3.13Å; S676-T678 PolarHBondContact O-N 3.24Å
677S31.5Very low58Low112 Ų11296.4 Ų96.478%0.78353%0.525SS*.  trans-6590.3167.153.70000108.1H675 S679H675-S677 PolarHBondContact O-N 3.41Å; S677-S679 PolarHBondContact O-N 2.96Å
678T33.1Very low55.3Low131 Ų131104.3 Ų104.380%0.80457%0.569SS**  trans-83.496.4155.943.20000107.4S676S676-T678 PolarHBondContact O-N 3.24Å
679S29.7Very low52Low183 Ų183112.8 Ų112.8100%1.2862%0.616SS**  trans-138.20152.164.70000107.8S677S677-S679 PolarHBondContact O-N 2.96Å

Retrieved 679 of 679 residues in 137.7 ms (Link to these results)

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