A0A077Z773_TRITR Loading...

Protein pellino

AlphaFold DB , UniProt , Accession A0A077Z773, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 446 aa.

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

 

Download Structure   PDB   PAE   Table  
Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M42.8Very low75Confident236 Ų23694.5 Ų94.5100%1.16347%0.471SS*.  0103.60-77-177.1-83.300106N3M1-N3 PolarHBondContact O-N 3.23Å
2E50Low76.7Confident194 Ų19486.7 Ų86.791%0.90743%0.432SS*.  trans-61129.3170-76.3176159.100107.9F4E2-F4 VanDerWaalsContact C-N 3.32Å; E2-F4 PolarHBondContact O-N 3.36Å
3N51.3Low78Confident155 Ų15580.2 Ų80.283%0.82940%0.399SS*.  trans-6396.7172.9-78.7-26.8000107.5M1 I5M1-N3 PolarHBondContact O-N 3.23Å; N3-I5 PolarHBondContact O-N 3.42Å
4F63.3Low79.1Confident121 Ų12174.7 Ų74.753%0.53137%0.373SS..  trans-64.5101173.3-172.3-94.4000107.7E2 P6E2-F4 VanDerWaalsContact C-N 3.32Å; E2-F4 PolarHBondContact O-N 3.36Å; F4-P6 VanDerWaalsContact O-CD 3.31Å; F4-P6 WeakPolarHBondContact O-CD 3.41Å
5I68.6Low80.1Confident129 Ų12969.8 Ų69.866%0.66235%0.348SS*.  trans-72.3116169.7-62.1173.8000105.4N3 E7N3-I5 PolarHBondContact O-N 3.42Å; I5-E7 PolarHBondContact O-N 3.49Å; I5-E7 VanDerWaalsContact O-N 3.09Å
6P79.2Confident80.8Confident84 Ų8466.6 Ų66.655%0.54534%0.339SS..PPolyproline II helixtrans-65.3116.2-17827.4-33.7000109.2F4 M35F4-P6 VanDerWaalsContact O-CD 3.31Å; F4-P6 WeakPolarHBondContact O-CD 3.41Å; P6-M35 HydrophobicContact CB-CE 3.67Å; P6-M35 HydrophobicContact CG-CE 4.39Å
7E90.9Very high81.2Confident63 Ų6364.1 Ų64.129%0.29432%0.324SS..PPolyproline II helixtrans-81.4126.3-179179.8160.7-129.900110.1I5 K36 Y145I5-E7 PolarHBondContact O-N 3.49Å; I5-E7 VanDerWaalsContact O-N 3.09Å; E7-K36 HydrophobicContact CB-CB 3.91Å; E7-K36 HydrophobicContact CB-CD 4.07Å; E7-K36 HydrophobicContact CG-CB 4.42Å; E7-K36 HydrophobicContact CG-CD 4.27Å; E7-K36 WeakPolarHBondContact O-CB 3.33Å; E7-K36 PolarHBondContact O-N 2.86Å; E7-K36 WeakPolarHBondContact OE2-CD 3.47Å; E7-K36 IonicContact OE2-NZ 2.76Å; E7-K36 PolarHBondContact OE2-NZ 3.46Å; E7-Y145 PolarHBondContact OE1-OH 2.89Å; E7-Y145 PolarHBondContact OE2-OH 3.17Å
8K93.2Very high81.6Confident46 Ų4660.8 Ų60.820%0.231%0.307CS..EExtended strand (participates in β ladder)trans-99.4124.1179.2-177.3166.3174.5170.40108.8G10 E11 D33 M35 A267K8-G10 WeakPolarHBondContact CE-O 3.39Å; K8-E11 IonicContact NZ-OE2 3.31Å; K8-E11 PolarHBondContact NZ-OE2 3.45Å; K8-D33 VanDerWaalsContact CE-OD1 3.27Å; K8-D33 WeakPolarHBondContact CE-OD1 3.28Å; K8-D33 IonicContact NZ-OD1 2.75Å; K8-D33 PolarHBondContact NZ-OD1 3.37Å; K8-M35 HydrophobicContact CB-CE 3.98Å; K8-M35 HydrophobicContact CB-SD 3.57Å; K8-M35 VanDerWaalsContact CB-SD 3.57Å; K8-M35 HydrophobicContact CD-SD 4.08Å; K8-M35 HydrophobicContact CG-SD 3.69Å; K8-A267 VanDerWaalsContact O-CB 3.22Å; K8-A267 WeakPolarHBondContact O-CB 3.49Å
9Y96Very high81.4Confident6 Ų659.1 Ų59.12%0.02431%0.306CS..EExtended strand (participates in β ladder)trans-79-40.3172.8-59.1-44.7000111.7L34 K36 D89 F91 V139 R141 Y145 A267Y9-L34 WeakPolarHBondContact CB-O 3.19Å; Y9-L34 PolarHBondContact N-O 3.03Å; Y9-K36 HydrophobicContact CE1-CB 3.92Å; Y9-K36 HydrophobicContact CE1-CD 4.16Å; Y9-K36 HydrophobicContact CE1-CG 4.34Å; Y9-K36 VanDerWaalsContact CE2-CA 3.44Å; Y9-K36 HydrophobicContact CE2-CB 3.93Å; Y9-K36 VanDerWaalsContact CZ-CB 3.48Å; Y9-K36 WeakPolarHBondContact OH-CB 3.32Å; Y9-K36 WeakPolarHBondContact OH-CD 3.43Å; Y9-K36 WeakPolarHBondContact OH-CG 3.49Å; Y9-D89 HydrophobicContact CE2-CB 4.23Å; Y9-D89 PolarHBondContact OH-OD2 3.32Å; Y9-F91 HydrophobicContact CD2-CE2 4.26Å; Y9-F91 HydrophobicContact CD2-CZ 4.36Å; Y9-F91 HydrophobicContact CE2-CE2 4.4Å; Y9-F91 HydrophobicContact CE2-CZ 4.44Å; Y9-V139 HydrophobicContact CD1-CG1 4.02Å; Y9-V139 HydrophobicContact CD2-CB 3.85Å; Y9-V139 HydrophobicContact CD2-CG1 3.59Å; Y9-V139 HydrophobicContact CD2-CG2 4.17Å; Y9-V139 HydrophobicContact CE1-CG1 4.38Å; Y9-V139 HydrophobicContact CE2-CB 4.02Å; Y9-V139 HydrophobicContact CE2-CG1 3.97Å; Y9-V139 HydrophobicContact CG-CB 4.37Å; Y9-V139 HydrophobicContact CG-CG1 3.6Å; Y9-R141 WeakPolarHBondContact OH-CA 3.5Å; Y9-Y145 AromaticContact CD1-CD1 3.91Å; Y9-Y145 HydrophobicContact CD1-CD1 3.91Å; Y9-Y145 HydrophobicContact CD1-CD2 4.43Å; Y9-Y145 AromaticContact CD1-CG 3.83Å; Y9-Y145 HydrophobicContact CD1-CG 3.83Å; Y9-Y145 AromaticContact CE1-CD1 3.58Å; Y9-Y145 HydrophobicContact CE1-CD1 3.58Å; Y9-Y145 HydrophobicContact CE1-CE1 4.04Å; Y9-Y145 HydrophobicContact CE1-CG 4.01Å; Y9-A267 PolarHBondContact O-N 3.29Å
10G95Very high80.9Confident0 Ų059.9 Ų59.90%031%0.314CS..EExtended strand (participates in β ladder)trans174.7-164.6-176.700000112.4K8 L34 R265K8-G10 WeakPolarHBondContact CE-O 3.39Å; G10-L34 PolarHBondContact N-O 3.18Å; G10-L34 PolarHBondContact O-N 3.37Å; G10-R265 CarbonylContact C-O 3.58Å; G10-R265 WeakPolarHBondContact CA-O 3.44Å
11E94.5Very high79.8Confident6 Ų661.1 Ų61.13%0.02832%0.321CS..EExtended strand (participates in β ladder)trans-144.6144.8-178.6-168175.814800110.4K8 I13 K31 F32 Y264 R265 I270K8-E11 IonicContact NZ-OE2 3.31Å; K8-E11 PolarHBondContact NZ-OE2 3.45Å; E11-I13 HydrophobicContact CB-CD1 4.05Å; E11-I13 HydrophobicContact CG-CD1 3.9Å; E11-I13 HydrophobicContact CG-CG1 4.1Å; E11-K31 VanDerWaalsContact OE1-CD 3.25Å; E11-K31 WeakPolarHBondContact OE1-CD 3.38Å; E11-K31 WeakPolarHBondContact OE1-CG 3.25Å; E11-F32 CarbonylContact C-O 3.36Å; E11-F32 WeakPolarHBondContact CA-O 3.19Å; E11-Y264 WeakPolarHBondContact O-CA 3.4Å; E11-R265 PolarHBondContact N-O 3Å; E11-R265 PolarHBondContact O-N 3.49Å; E11-I270 HydrophobicContact CB-CD1 3.33Å; E11-I270 HydrophobicContact CB-CG1 4.3Å
12L96Very high80Confident0 Ų050.7 Ų50.70%027%0.274CS..EExtended strand (participates in β ladder)trans-107.7125.6168.3-63.9166.3000108.8K31 F32 L34 I93 F103 I137 I255 L262 L263 Y264L12-K31 CarbonylContact O-C 3.54Å; L12-K31 WeakPolarHBondContact O-CA 3.14Å; L12-F32 HydrophobicContact CB-CB 4.3Å; L12-F32 HydrophobicContact CB-CD2 4.43Å; L12-F32 PolarHBondContact N-O 3.15Å; L12-F32 PolarHBondContact O-N 3.26Å; L12-L34 HydrophobicContact CD1-CD1 4.48Å; L12-L34 HydrophobicContact CG-CD1 4.2Å; L12-I93 HydrophobicContact CD1-CD1 3.47Å; L12-I93 VanDerWaalsContact CD1-CD1 3.47Å; L12-F103 HydrophobicContact CD1-CD2 3.76Å; L12-F103 HydrophobicContact CD1-CE2 3.9Å; L12-I137 HydrophobicContact CD1-CD1 3.89Å; L12-I137 HydrophobicContact CD2-CD1 4.3Å; L12-I255 HydrophobicContact CD2-CD1 4.01Å; L12-L262 HydrophobicContact CB-CD1 4.49Å; L12-L262 HydrophobicContact CD1-CD1 4.34Å; L12-L262 HydrophobicContact CD2-CD1 4.45Å; L12-L263 CarbonylContact C-O 3.55Å; L12-L263 WeakPolarHBondContact CA-O 3.29Å; L12-Y264 HydrophobicContact CD2-CD2 3.9Å; L12-Y264 HydrophobicContact CD2-CG 4.39Å
13I93.7Very high79.3Confident2 Ų245.9 Ų45.91%0.0126%0.262CS..EExtended strand (participates in β ladder)trans-117.6122.7-178.9-54.790.5000108.9E11 S30 K31 L262 L263 R265 E378 A380 F381E11-I13 HydrophobicContact CB-CD1 4.05Å; E11-I13 HydrophobicContact CG-CD1 3.9Å; E11-I13 HydrophobicContact CG-CG1 4.1Å; I13-S30 CarbonylContact C-O 3.5Å; I13-S30 WeakPolarHBondContact CA-O 3.19Å; I13-K31 HydrophobicContact CG1-CG 4.26Å; I13-K31 HydrophobicContact CG2-CG 4.22Å; I13-L262 CarbonylContact O-C 3.58Å; I13-L262 WeakPolarHBondContact O-CA 3.15Å; I13-L263 HydrophobicContact CB-CB 4.48Å; I13-L263 PolarHBondContact N-O 2.87Å; I13-L263 PolarHBondContact O-N 2.96Å; I13-R265 HydrophobicContact CD1-CB 4.29Å; I13-R265 HydrophobicContact CD1-CG 3.79Å; I13-E378 HydrophobicContact CG2-CG 4.12Å; I13-A380 HydrophobicContact CD1-CB 3.95Å; I13-A380 HydrophobicContact CG1-CB 4.08Å; I13-F381 HydrophobicContact CB-CE1 4.16Å; I13-F381 HydrophobicContact CG2-CE1 3.66Å; I13-F381 HydrophobicContact CG2-CZ 3.64Å
14V93.5Very high78.9Confident4 Ų443.3 Ų43.32%0.02426%0.262CS..EExtended strand (participates in β ladder)trans-75.8127.1176-1650000109.2Y17 S30 F32 V105 T108 A260 L262V14-Y17 HydrophobicContact CB-CD2 3.87Å; V14-Y17 HydrophobicContact CB-CE2 4Å; V14-Y17 HydrophobicContact CG1-CD2 3.86Å; V14-Y17 HydrophobicContact CG1-CE2 3.56Å; V14-S30 PolarHBondContact N-O 2.98Å; V14-F32 HydrophobicContact CG2-CD2 4.43Å; V14-F32 HydrophobicContact CG2-CE2 3.64Å; V14-V105 HydrophobicContact CG2-CG1 4.45Å; V14-T108 HydrophobicContact CG1-CG2 3.66Å; V14-A260 HydrophobicContact CG1-CB 4.33Å; V14-L262 HydrophobicContact CB-CD2 4.14Å; V14-L262 HydrophobicContact CG1-CD2 4.21Å; V14-L262 HydrophobicContact CG2-CD2 3.62Å
15L92.9Very high77.7Confident1 Ų147.7 Ų47.71%0.00528%0.281CS..THydrogen-bonded Turntrans-64.7154.3173.3-84.363.8000110.8Y17 T108 L254 T261 L263 F381 W407 L412 P424 T427L15-Y17 WeakPolarHBondContact O-CD2 3.48Å; L15-T108 WeakPolarHBondContact O-CG2 3.26Å; L15-L254 HydrophobicContact CD1-CD2 4.36Å; L15-T261 HydrophobicContact CD2-CG2 4.45Å; L15-T261 PolarHBondContact N-O 3.21Å; L15-L263 HydrophobicContact CD1-CB 3.9Å; L15-F381 HydrophobicContact CD1-CE1 3.98Å; L15-F381 HydrophobicContact CD1-CZ 4.03Å; L15-F381 HydrophobicContact CG-CE1 4.37Å; L15-F381 HydrophobicContact CG-CZ 4.07Å; L15-W407 HydrophobicContact CD2-CH2 4.12Å; L15-W407 HydrophobicContact CD2-CZ3 3.86Å; L15-L412 HydrophobicContact CD2-CD1 3.72Å; L15-P424 HydrophobicContact CD2-CB 4.42Å; L15-P424 HydrophobicContact CG-CB 4.42Å; L15-T427 HydrophobicContact CB-CG2 4.12Å
16G91.1Very high76.6Confident19 Ų1944 Ų4420%0.19627%0.267CS..THydrogen-bonded Turntrans93.2-3.7169.900000116.7P424 F425G16-P424 PolarHBondContact N-O 2.96Å; G16-F425 CarbonylContact C-O 3.52Å; G16-F425 WeakPolarHBondContact CA-O 3.3Å; G16-F425 VanDerWaalsContact O-O 3.13Å
17Y88.3Confident75.3Confident23 Ų2344.4 Ų44.49%0.0927%0.271CS..SBendtrans-102.7-4.3-178.5-70.1-81.1000114.7V14 L15 G19 V20 C28 T108 F114 F425V14-Y17 HydrophobicContact CB-CD2 3.87Å; V14-Y17 HydrophobicContact CB-CE2 4Å; V14-Y17 HydrophobicContact CG1-CD2 3.86Å; V14-Y17 HydrophobicContact CG1-CE2 3.56Å; L15-Y17 WeakPolarHBondContact O-CD2 3.48Å; Y17-G19 PolarHBondContact O-N 3.4Å; Y17-G19 VanDerWaalsContact O-N 3.09Å; Y17-V20 VanDerWaalsContact O-CB 3.28Å; Y17-V20 WeakPolarHBondContact O-CB 3.45Å; Y17-V20 WeakPolarHBondContact O-CG2 3.47Å; Y17-V20 PolarHBondContact O-N 3.01Å; Y17-C28 WeakPolarHBondContact CE1-SG 3.46Å; Y17-C28 PolarHBondContact OH-SG 3.13Å; Y17-T108 HydrophobicContact CD2-CG2 4.39Å; Y17-T108 HydrophobicContact CE2-CG2 3.59Å; Y17-F114 HydrophobicContact CD1-CE2 4.27Å; Y17-F114 HydrophobicContact CE1-CD2 4.37Å; Y17-F114 AromaticContact CE1-CE2 3.43Å; Y17-F114 HydrophobicContact CE1-CE2 3.43Å; Y17-F114 VanDerWaalsContact CE1-CE2 3.43Å; Y17-F114 AromaticContact CE1-CZ 3.95Å; Y17-F114 HydrophobicContact CE1-CZ 3.95Å; Y17-F425 PolarHBondContact N-O 2.78Å
18N89Confident73.8Confident5 Ų542.4 Ų42.43%0.02726%0.264CS..THydrogen-bonded Turntrans49.434.8-178.7-159.536.2000114.4V20 K321 Q322 M375 G376 M377 F425N18-V20 PolarHBondContact O-N 2.9Å; N18-K321 PolarHBondContact ND2-O 2.85Å; N18-Q322 PolarHBondContact ND2-OE1 2.83Å; N18-Q322 VanDerWaalsContact ND2-OE1 3.1Å; N18-M375 PolarHBondContact ND2-O 3.12Å; N18-M375 VanDerWaalsContact ND2-O 3.16Å; N18-G376 VanDerWaalsContact OD1-CA 3.31Å; N18-G376 WeakPolarHBondContact OD1-CA 3.46Å; N18-M377 PolarHBondContact OD1-N 3.08Å; N18-F425 HydrophobicContact CB-CB 4.26Å; N18-F425 PolarHBondContact N-O 2.76Å; N18-F425 WeakPolarHBondContact OD1-CB 3.34Å; N18-F425 WeakPolarHBondContact OD1-CD1 3.42Å
19G76.6Confident73Confident28 Ų2847.8 Ų47.829%0.28928%0.283SS..THydrogen-bonded Turntrans754.2-177.100000115.3Y17 N21 E378Y17-G19 PolarHBondContact O-N 3.4Å; Y17-G19 VanDerWaalsContact O-N 3.09Å; G19-N21 PolarHBondContact O-N 3.24Å; G19-E378 WeakPolarHBondContact CA-OE2 3.33Å
20V72.3Confident72.5Confident75 Ų7547.5 Ų47.546%0.45528%0.282SS..  trans-68.599.6169.6-175.70000107.8Y17 N18 G22 S30Y17-V20 VanDerWaalsContact O-CB 3.28Å; Y17-V20 WeakPolarHBondContact O-CB 3.45Å; Y17-V20 WeakPolarHBondContact O-CG2 3.47Å; Y17-V20 PolarHBondContact O-N 3.01Å; N18-V20 PolarHBondContact O-N 2.9Å; V20-G22 PolarHBondContact O-N 3.26Å; V20-S30 PolarHBondContact O-OG 3.18Å
21N56.9Low72.2Confident86 Ų8649 Ų4946%0.4629%0.289SS..  trans-72.1118.8156.4-74.8-24.4000105.5G19 S23 S30G19-N21 PolarHBondContact O-N 3.24Å; N21-S23 PolarHBondContact O-N 3.34Å; N21-S30 PolarHBondContact OD1-OG 2.85Å; N21-S30 VanDerWaalsContact OD1-OG 3.04Å
22G47.5Very low72.2Confident18 Ų1849.3 Ų49.319%0.18629%0.29CS..  trans-47.4142.9164.500000109.3V20 S26 C28V20-G22 PolarHBondContact O-N 3.26Å; G22-S26 WeakPolarHBondContact CA-OG 3.42Å; G22-C28 WeakPolarHBondContact CA-O 3.24Å; G22-C28 PolarHBondContact N-O 2.82Å
23S36.1Very low72.1Confident93 Ų9353.1 Ų53.165%0.6531%0.31SS*.  trans-44.5150.6169.8-75.20000109.7N21 K25 S26N21-S23 PolarHBondContact O-N 3.34Å; S23-K25 PolarHBondContact O-N 3.43Å; S23-S26 PolarHBondContact N-OG 3.41Å; S23-S26 PolarHBondContact O-N 3.08Å; S23-S26 PolarHBondContact O-OG 3.01Å
24A42Very low72.2Confident101 Ų10153 Ų5384%0.83531%0.31SS*.THydrogen-bonded Turntrans-50.9-20.2179.600000114.4
25K38.4Very low72.3Confident213 Ų21355.7 Ų55.793%0.92632%0.323SS*.THydrogen-bonded Turntrans-85.9-22.4174.1-66.4-175.9178.2179.50115.6S23S23-K25 PolarHBondContact O-N 3.43Å
26S45.3Very low72.5Confident52 Ų5257.2 Ų57.236%0.36433%0.329SS..SBendtrans-89.3130.1174.558.20000109.6G22 S23 C28G22-S26 WeakPolarHBondContact CA-OG 3.42Å; S23-S26 PolarHBondContact N-OG 3.41Å; S23-S26 PolarHBondContact O-N 3.08Å; S23-S26 PolarHBondContact O-OG 3.01Å; S26-C28 PolarHBondContact O-N 3.08Å
27S51.1Low72.7Confident91 Ų9159.4 Ų59.464%0.63633%0.332SS*.SBendtrans-59.2-4.1-176.1-170.50000115.5R29S27-R29 PolarHBondContact O-N 2.86Å
28C60.6Low73Confident21 Ų2165.1 Ų65.114%0.14236%0.359CS..  trans-102.777.3-170.1-153.20000111.8Y17 G22 S26 M106Y17-C28 WeakPolarHBondContact CE1-SG 3.46Å; Y17-C28 PolarHBondContact OH-SG 3.13Å; G22-C28 WeakPolarHBondContact CA-O 3.24Å; G22-C28 PolarHBondContact N-O 2.82Å; S26-C28 PolarHBondContact O-N 3.08Å; C28-M106 HydrophobicContact CB-CE 3.49Å; C28-M106 VanDerWaalsContact CB-CE 3.49Å; C28-M106 WeakPolarHBondContact SG-CE 3.33Å
29R76.4Confident73.3Confident159 Ų15974.1 Ų74.160%0.639%0.392SS*.  trans-76.7132.8166.2-64.3-176.2-174.9177.92.5108.6S27 F32S27-R29 PolarHBondContact O-N 2.86Å; R29-F32 HydrophobicContact CB-CE1 3.9Å; R29-F32 HydrophobicContact CB-CZ 4.11Å; R29-F32 WeakPolarHBondContact O-CZ 3.47Å
30S84.9Confident74.3Confident1 Ų175.3 Ų75.31%0.00740%0.395CS..  trans-105.9-1.7177.255.10000112.7I13 V14 V20 N21I13-S30 CarbonylContact C-O 3.5Å; I13-S30 WeakPolarHBondContact CA-O 3.19Å; V14-S30 PolarHBondContact N-O 2.98Å; V20-S30 PolarHBondContact O-OG 3.18Å; N21-S30 PolarHBondContact OD1-OG 2.85Å; N21-S30 VanDerWaalsContact OD1-OG 3.04Å
31K89.9Confident75.5Confident32 Ų3274.3 Ų74.314%0.13939%0.387CS..EExtended strand (participates in β ladder)trans-135.4138-180-67.3-179.5169.9-160.10111.1E11 L12 I13 E378E11-K31 VanDerWaalsContact OE1-CD 3.25Å; E11-K31 WeakPolarHBondContact OE1-CD 3.38Å; E11-K31 WeakPolarHBondContact OE1-CG 3.25Å; L12-K31 CarbonylContact O-C 3.54Å; L12-K31 WeakPolarHBondContact O-CA 3.14Å; I13-K31 HydrophobicContact CG1-CG 4.26Å; I13-K31 HydrophobicContact CG2-CG 4.22Å; K31-E378 WeakPolarHBondContact CE-OE1 3.21Å; K31-E378 WeakPolarHBondContact CE-OE2 3.24Å; K31-E378 IonicContact NZ-OE1 3.21Å; K31-E378 PolarHBondContact NZ-OE1 2.96Å; K31-E378 IonicContact NZ-OE2 2.88Å; K31-E378 PolarHBondContact NZ-OE2 3.37Å
32F93.7Very high77.4Confident12 Ų1270.3 Ų70.35%0.05337%0.367CS..EExtended strand (participates in β ladder)trans-136.8117.7-178.5-52.7-83000110.4E11 L12 V14 R29 F103 T104 V105E11-F32 CarbonylContact C-O 3.36Å; E11-F32 WeakPolarHBondContact CA-O 3.19Å; L12-F32 HydrophobicContact CB-CB 4.3Å; L12-F32 HydrophobicContact CB-CD2 4.43Å; L12-F32 PolarHBondContact N-O 3.15Å; L12-F32 PolarHBondContact O-N 3.26Å; V14-F32 HydrophobicContact CG2-CD2 4.43Å; V14-F32 HydrophobicContact CG2-CE2 3.64Å; R29-F32 HydrophobicContact CB-CE1 3.9Å; R29-F32 HydrophobicContact CB-CZ 4.11Å; R29-F32 WeakPolarHBondContact O-CZ 3.47Å; F32-F103 HydrophobicContact CB-CB 4.28Å; F32-F103 HydrophobicContact CB-CD1 3.6Å; F32-F103 HydrophobicContact CB-CD2 3.85Å; F32-F103 HydrophobicContact CB-CE1 3.85Å; F32-F103 HydrophobicContact CB-CE2 4.07Å; F32-F103 HydrophobicContact CB-CG 3.63Å; F32-F103 HydrophobicContact CB-CZ 4.08Å; F32-F103 HydrophobicContact CD1-CB 3.62Å; F32-F103 AromaticContact CD1-CD1 3.57Å; F32-F103 HydrophobicContact CD1-CD1 3.57Å; F32-F103 HydrophobicContact CD1-CE1 4.49Å; F32-F103 AromaticContact CD1-CG 3.72Å; F32-F103 HydrophobicContact CD1-CG 3.72Å; F32-F103 HydrophobicContact CD2-CB 4.35Å; F32-F103 HydrophobicContact CE1-CB 3.96Å; F32-F103 HydrophobicContact CG-CB 3.83Å; F32-F103 AromaticContact CG-CD1 3.87Å; F32-F103 HydrophobicContact CG-CD1 3.87Å; F32-F103 HydrophobicContact CG-CD2 4.3Å; F32-F103 AromaticContact CG-CG 3.74Å; F32-F103 HydrophobicContact CG-CG 3.74Å; F32-F103 HydrophobicContact CZ-CB 4.47Å; F32-T104 WeakPolarHBondContact CZ-O 3.37Å; F32-V105 HydrophobicContact CE2-CG2 3.91Å; F32-V105 HydrophobicContact CZ-CG2 4.07Å
33D93.9Very high79.8Confident79 Ų7969.8 Ų69.842%0.42236%0.36SS..EExtended strand (participates in β ladder)trans-81.9127.6178.7-65.9-44.3000111.1K8 M35 F103K8-D33 VanDerWaalsContact CE-OD1 3.27Å; K8-D33 WeakPolarHBondContact CE-OD1 3.28Å; K8-D33 IonicContact NZ-OD1 2.75Å; K8-D33 PolarHBondContact NZ-OD1 3.37Å; D33-M35 HydrophobicContact CB-CG 3.84Å; D33-M35 HydrophobicContact CB-SD 3.96Å; D33-M35 PolarHBondContact O-N 3.28Å; D33-F103 WeakPolarHBondContact O-CZ 3.27Å
34L96.4Very high82.6Confident0 Ų067.5 Ų67.50%035%0.346CS..EExtended strand (participates in β ladder)trans-87.892.7169-70.1160000107.8Y9 G10 L12 F91 F103 Y264Y9-L34 WeakPolarHBondContact CB-O 3.19Å; Y9-L34 PolarHBondContact N-O 3.03Å; G10-L34 PolarHBondContact N-O 3.18Å; G10-L34 PolarHBondContact O-N 3.37Å; L12-L34 HydrophobicContact CD1-CD1 4.48Å; L12-L34 HydrophobicContact CG-CD1 4.2Å; L34-F91 HydrophobicContact CD2-CB 3.87Å; L34-F91 HydrophobicContact CD2-CD1 3.89Å; L34-F91 HydrophobicContact CD2-CD2 3.46Å; L34-F91 VanDerWaalsContact CD2-CD2 3.46Å; L34-F91 HydrophobicContact CD2-CE1 4.31Å; L34-F91 HydrophobicContact CD2-CE2 3.92Å; L34-F91 HydrophobicContact CD2-CG 3.44Å; L34-F91 VanDerWaalsContact CD2-CG 3.44Å; L34-F91 HydrophobicContact CD2-CZ 4.32Å; L34-F103 HydrophobicContact CD2-CE2 3.62Å; L34-F103 HydrophobicContact CD2-CZ 4Å; L34-F103 HydrophobicContact CG-CE2 4.17Å; L34-F103 HydrophobicContact CG-CZ 4.42Å; L34-Y264 HydrophobicContact CD1-CD2 3.94Å; L34-Y264 HydrophobicContact CD1-CE2 3.54Å
35M95.9Very high85.1Confident60 Ų6066.6 Ų66.630%0.29632%0.323SS..EExtended strand (participates in β ladder)trans-101.4135.1-177.6-60-57.6-65.200111.1P6 K8 D33 R37 F91P6-M35 HydrophobicContact CB-CE 3.67Å; P6-M35 HydrophobicContact CG-CE 4.39Å; K8-M35 HydrophobicContact CB-CE 3.98Å; K8-M35 HydrophobicContact CB-SD 3.57Å; K8-M35 VanDerWaalsContact CB-SD 3.57Å; K8-M35 HydrophobicContact CD-SD 4.08Å; K8-M35 HydrophobicContact CG-SD 3.69Å; D33-M35 HydrophobicContact CB-CG 3.84Å; D33-M35 HydrophobicContact CB-SD 3.96Å; D33-M35 PolarHBondContact O-N 3.28Å; M35-R37 PolarHBondContact O-N 2.83Å; M35-R37 VanDerWaalsContact O-N 3.16Å; M35-F91 VanDerWaalsContact O-CZ 3.24Å; M35-F91 WeakPolarHBondContact O-CZ 3.19Å
36K96.8Very high87.6Confident33 Ų3359.9 Ų59.914%0.14331%0.308CS..PPolyproline II helixtrans-51.7121.8170.7-177.8159.1-174.5172.60110E7 Y9 R141E7-K36 HydrophobicContact CB-CB 3.91Å; E7-K36 HydrophobicContact CB-CD 4.07Å; E7-K36 HydrophobicContact CG-CB 4.42Å; E7-K36 HydrophobicContact CG-CD 4.27Å; E7-K36 WeakPolarHBondContact O-CB 3.33Å; E7-K36 PolarHBondContact O-N 2.86Å; E7-K36 WeakPolarHBondContact OE2-CD 3.47Å; E7-K36 IonicContact OE2-NZ 2.76Å; E7-K36 PolarHBondContact OE2-NZ 3.46Å; Y9-K36 HydrophobicContact CE1-CB 3.92Å; Y9-K36 HydrophobicContact CE1-CD 4.16Å; Y9-K36 HydrophobicContact CE1-CG 4.34Å; Y9-K36 VanDerWaalsContact CE2-CA 3.44Å; Y9-K36 HydrophobicContact CE2-CB 3.93Å; Y9-K36 VanDerWaalsContact CZ-CB 3.48Å; Y9-K36 WeakPolarHBondContact OH-CB 3.32Å; Y9-K36 WeakPolarHBondContact OH-CD 3.43Å; Y9-K36 WeakPolarHBondContact OH-CG 3.49Å; K36-R141 WeakPolarHBondContact CE-O 3.32Å; K36-R141 PolarHBondContact NZ-O 2.83Å
37R95.4Very high89.6Confident65 Ų6561.1 Ų61.125%0.24531%0.31CS..PPolyproline II helixtrans-74.6147.8-179.9-63.7-176.8-178-97.76.4109.6M35 R39 N41 D89 M90 F91 D102 R141M35-R37 PolarHBondContact O-N 2.83Å; M35-R37 VanDerWaalsContact O-N 3.16Å; R37-R39 VanDerWaalsContact CB-O 3.31Å; R37-R39 WeakPolarHBondContact CB-O 3.25Å; R37-R39 PolarHBondContact O-N 3.24Å; R37-N41 VanDerWaalsContact CD-CG 3.45Å; R37-N41 WeakPolarHBondContact CD-OD1 3.32Å; R37-N41 PolarHBondContact NE-ND2 3.04Å; R37-N41 PolarHBondContact NE-OD1 3.33Å; R37-D89 HydrophobicContact CG-CB 4.33Å; R37-D89 PolarHBondContact N-OD2 3.23Å; R37-M90 PolarHBondContact NE-O 3.31Å; R37-M90 PolarHBondContact NH2-O 2.89Å; R37-F91 HydrophobicContact CG-CZ 4.42Å; R37-D102 IonicContact CZ-OD1 3.62Å; R37-D102 IonicContact NH1-OD1 2.76Å; R37-D102 IonicContact NH2-OD1 2.78Å; R37-D102 PolarHBondContact NH2-OD1 3.36Å; R37-D102 IonicContact NH2-OD2 2.63Å; R37-D102 PolarHBondContact NH2-OD2 3.5Å; R37-R141 PolarHBondContact O-NH1 3.09Å; R37-R141 PolarHBondContact O-NH2 3.42Å
38H94.4Very high91.4Very high143 Ų14362 Ų6266%0.66230%0.304SS*.SBendtrans-59.4-38.4175.5179.551.8000112.1
39R95.6Very high92.8Very high194 Ų19462.9 Ų62.973%0.73231%0.305SS*.SBendtrans-121.4138.5173.1-68-177.5176.4151-0.8109.8R37R37-R39 VanDerWaalsContact CB-O 3.31Å; R37-R39 WeakPolarHBondContact CB-O 3.25Å; R37-R39 PolarHBondContact O-N 3.24Å
40P97.1Very high93.3Very high54 Ų5459.2 Ų59.235%0.35130%0.3SS..  trans-59.2141.2174.725.9-33.5000110.6E86 D89P40-E86 HydrophobicContact CG-CB 4.34Å; P40-D89 WeakPolarHBondContact CA-OD1 3.34Å
41N96.8Very high93.3Very high53 Ų5360.1 Ų60.128%0.28331%0.305SS..  trans-133.715.2173.676.2-34.7000112R37 D89 M90R37-N41 VanDerWaalsContact CD-CG 3.45Å; R37-N41 WeakPolarHBondContact CD-OD1 3.32Å; R37-N41 PolarHBondContact NE-ND2 3.04Å; R37-N41 PolarHBondContact NE-OD1 3.33Å; N41-D89 WeakPolarHBondContact OD1-CA 3.44Å; N41-M90 PolarHBondContact ND2-O 3.35Å; N41-M90 PolarHBondContact OD1-N 2.82Å; N41-M90 PolarHBondContact OD1-O 2.84Å
42G97.4Very high92.8Very high3 Ų365 Ų653%0.03133%0.329CS..EExtended strand (participates in β ladder)trans-59.3165.1175.800000113.1D85 T88G42-D85 PolarHBondContact O-N 2.94Å; G42-T88 WeakPolarHBondContact CA-O 3.35Å; G42-T88 VanDerWaalsContact CA-OG1 3.29Å; G42-T88 WeakPolarHBondContact CA-OG1 3.31Å; G42-T88 PolarHBondContact N-O 2.97Å
43I97Very high91.6Very high7 Ų767.2 Ų67.24%0.03634%0.341CS..EExtended strand (participates in β ladder)trans-136147.6179.860.9167.2000111H66 Y82 G83 M90 L138 F154I43-H66 WeakPolarHBondContact CG2-ND1 3.03Å; I43-Y82 HydrophobicContact CB-CD1 4.38Å; I43-Y82 HydrophobicContact CD1-CD1 3.82Å; I43-Y82 HydrophobicContact CD1-CE1 4.43Å; I43-Y82 HydrophobicContact CD1-CG 4.16Å; I43-Y82 HydrophobicContact CG1-CD1 4.2Å; I43-G83 VanDerWaalsContact CA-O 3.3Å; I43-G83 WeakPolarHBondContact CA-O 3.24Å; I43-M90 HydrophobicContact CD1-SD 3.93Å; I43-M90 HydrophobicContact CG1-SD 4.09Å; I43-L138 HydrophobicContact CG1-CD1 4.39Å; I43-L138 HydrophobicContact CG1-CD2 4.19Å; I43-F154 HydrophobicContact CD1-CD2 4.44Å; I43-F154 HydrophobicContact CD1-CE2 3.3Å; I43-F154 HydrophobicContact CD1-CZ 3.5Å; I43-F154 VanDerWaalsContact CD1-CZ 3.5Å
44A95.8Very high89.7Confident45 Ų4569 Ų6937%0.37236%0.355SS..EExtended strand (participates in β ladder)trans-136148.9172.500000110.2A46 Y82 G83 D85A44-A46 PolarHBondContact O-N 2.99Å; A44-Y82 CarbonylContact O-C 3.59Å; A44-Y82 WeakPolarHBondContact O-CA 3.46Å; A44-G83 PolarHBondContact N-O 3.4Å; A44-G83 PolarHBondContact O-N 3.18Å; A44-D85 HydrophobicContact CB-CB 4.04Å
45K94Very high87.5Confident81 Ų8175.2 Ų75.235%0.35238%0.382SS..EExtended strand (participates in β ladder)trans-56134.8174.2-73.6179176.3167.40109.8V80 Y82 E175 D223K45-V80 HydrophobicContact CG-CG1 4.34Å; K45-Y82 HydrophobicContact CG-CD1 4.24Å; K45-Y82 HydrophobicContact CG-CE1 3.63Å; K45-E175 IonicContact NZ-OE1 2.66Å; K45-E175 IonicContact NZ-OE2 3.74Å; K45-E175 PolarHBondContact NZ-OE2 3.45Å; K45-D223 WeakPolarHBondContact CE-OD1 3.47Å; K45-D223 IonicContact NZ-OD1 3.14Å; K45-D223 PolarHBondContact NZ-OD1 3.35Å; K45-D223 IonicContact NZ-OD2 2.83Å; K45-D223 PolarHBondContact NZ-OD2 2.89Å
46A90.9Very high85.2Confident72 Ų7284.4 Ų84.460%0.59541%0.414SS*.EExtended strand (participates in β ladder)trans-121.5-48.5-178.600000112.5A44 E81A44-A46 PolarHBondContact O-N 2.99Å; A46-E81 PolarHBondContact N-O 3.14Å
47D88.4Confident82.7Confident78 Ų7889.9 Ų89.942%0.41744%0.439SS..EExtended strand (participates in β ladder)trans-151.3162.8-176.5-164.212.2000111E81D47-E81 PolarHBondContact N-O 3.25Å; D47-E81 PolarHBondContact O-N 2.85Å
48H89Confident80.1Confident111 Ų11190.6 Ų90.651%0.51446%0.459SS..EExtended strand (participates in β ladder)trans-146.6143.3170.269.4-80000111.9I79 V80H48-I79 CarbonylContact C-O 3.59Å; H48-I79 WeakPolarHBondContact CA-O 3.39Å; H48-V80 HydrophobicContact CB-CG2 4.11Å
49Y89.2Confident78Confident39 Ų3988.7 Ų88.715%0.15345%0.451CS..EExtended strand (participates in β ladder)trans-153.4157.8179.154.4-89.4000112.3V51 I79 E81Y49-V51 HydrophobicContact CD2-CG2 3.66Å; Y49-V51 HydrophobicContact CE2-CG2 3.63Å; Y49-I79 HydrophobicContact CD2-CB 4.49Å; Y49-I79 HydrophobicContact CE2-CB 4.08Å; Y49-I79 HydrophobicContact CE2-CD1 3.93Å; Y49-I79 HydrophobicContact CE2-CG1 4.39Å; Y49-I79 PolarHBondContact N-O 2.99Å; Y49-I79 PolarHBondContact O-N 3.43Å; Y49-E81 HydrophobicContact CE1-CG 3.95Å; Y49-E81 VanDerWaalsContact CE1-OE1 3.22Å; Y49-E81 WeakPolarHBondContact CE1-OE1 3.18Å; Y49-E81 PolarHBondContact OH-OE1 2.84Å
50T86.7Confident75.7Confident82 Ų8283.5 Ų83.550%0.50344%0.444SS..EExtended strand (participates in β ladder)trans-99.9136.2177.8-55.60000110.8E76 V78T50-E76 HydrophobicContact CG2-CG 3.44Å; T50-E76 VanDerWaalsContact CG2-CG 3.44Å; T50-E76 WeakPolarHBondContact CG2-OE1 3.32Å; T50-V78 HydrophobicContact CG2-CG2 4.24Å
51V85.1Confident73.6Confident19 Ų1988.2 Ų88.212%0.11546%0.455CS..EExtended strand (participates in β ladder)trans-121135.4179.1-178.10000109.9Y49 H59 T77 I79Y49-V51 HydrophobicContact CD2-CG2 3.66Å; Y49-V51 HydrophobicContact CE2-CG2 3.63Å; V51-H59 WeakPolarHBondContact CG1-CE1 3.39Å; V51-H59 WeakPolarHBondContact CG2-NE2 3.34Å; V51-T77 PolarHBondContact N-O 2.76Å; V51-T77 PolarHBondContact O-N 3.46Å; V51-I79 HydrophobicContact CG2-CD1 3.85Å; V51-I79 HydrophobicContact CG2-CG1 4.38Å
52E79.8Confident71.6Confident135 Ų13588.8 Ų88.863%0.63147%0.466SS*.EExtended strand (participates in β ladder)trans-82.9120.7169.4-69.5-175.7174.300111.3T54 K55 G75E52-T54 PolarHBondContact O-N 3.34Å; E52-T54 VanDerWaalsContact O-N 3.08Å; E52-K55 PolarHBondContact O-N 2.74Å; E52-G75 CarbonylContact C-O 3.46Å; E52-G75 VanDerWaalsContact CA-O 3.27Å; E52-G75 WeakPolarHBondContact CA-O 3.46Å
53N67Low69.8Low58 Ų5899 Ų9931%0.3150%0.504SS..THydrogen-bonded Turntrans-63.7-14.8-175.4-73.9-19.4000114.3K55 R74 G75 T77N53-K55 PolarHBondContact O-N 3.25Å; N53-R74 WeakPolarHBondContact CB-O 3.41Å; N53-R74 PolarHBondContact ND2-O 3.45Å; N53-G75 PolarHBondContact N-O 3.45Å; N53-T77 PolarHBondContact ND2-OG1 3.23Å; N53-T77 PolarHBondContact OD1-OG1 2.92Å
54T54.7Low68.8Low116 Ų116105.6 Ų105.671%0.71254%0.536SS*.THydrogen-bonded Turntrans-61.6-24.7176.149.50000112E52 R56E52-T54 PolarHBondContact O-N 3.34Å; E52-T54 VanDerWaalsContact O-N 3.08Å; T54-R56 PolarHBondContact O-N 3.46Å
55K49.4Very low68.4Low131 Ų131105.8 Ų105.857%0.5753%0.534SS*.  trans-92.488.3169.6-61.5-177.6-173.2176.40109E52 N53 Q57E52-K55 PolarHBondContact O-N 2.74Å; N53-K55 PolarHBondContact O-N 3.25Å; K55-Q57 HydrophobicContact CB-CB 4.43Å; K55-Q57 PolarHBondContact O-N 3.44Å
56R47.9Very low68.5Low254 Ų254103.5 Ų103.596%0.95853%0.525SS*.  trans-56.70.3159-77.4-175.8173.6-176.7-1.4113.3T54 A58T54-R56 PolarHBondContact O-N 3.46Å; R56-A58 PolarHBondContact O-N 3.48Å; R56-A58 VanDerWaalsContact O-N 3.12Å
57Q45Very low68.7Low147 Ų147100.8 Ų100.869%0.68750%0.502SS*.SBendtrans-72.9102.8-179.9-74.5177.1-7.500110.5K55 H59K55-Q57 HydrophobicContact CB-CB 4.43Å; K55-Q57 PolarHBondContact O-N 3.44Å; Q57-H59 PolarHBondContact O-N 2.93Å; Q57-H59 PolarHBondContact O-ND1 2.92Å
58A41.5Very low69Low80 Ų8097 Ų9766%0.66148%0.482SS*.  trans55.459.3136.900000116.2R56 S60R56-A58 PolarHBondContact O-N 3.48Å; R56-A58 VanDerWaalsContact O-N 3.12Å; A58-S60 PolarHBondContact O-N 2.75Å
59H50Low69.3Low104 Ų10494.1 Ų94.148%0.48147%0.469SS..  trans-83.162.9159.5-70.474.4000109.4V51 Q57 R61V51-H59 WeakPolarHBondContact CG1-CE1 3.39Å; V51-H59 WeakPolarHBondContact CG2-NE2 3.34Å; Q57-H59 PolarHBondContact O-N 2.93Å; Q57-H59 PolarHBondContact O-ND1 2.92Å; H59-R61 VanDerWaalsContact C-N 3.28Å
60S47.7Very low69.5Low84 Ų8492.3 Ų92.359%0.58746%0.462SS*.  trans-9940.7157.968.40000109.2A58 A62A58-S60 PolarHBondContact O-N 2.75Å; S60-A62 PolarHBondContact O-N 2.83Å
61R53.2Low69.8Low154 Ų15488.9 Ų88.958%0.58144%0.441SS*.SBendtrans-54.3133.6157.4-119.8-179.3170.3163.2-7.4106H59 R63H59-R61 VanDerWaalsContact C-N 3.28Å; R61-R63 PolarHBondContact O-N 2.78Å
62A53.2Low70Confident64 Ų6490.5 Ų90.553%0.52945%0.448SS..  trans-33.5121.8-152.900000113.1S60 M64 C65S60-A62 PolarHBondContact O-N 2.83Å; A62-M64 HydrophobicContact CB-CB 4.13Å; A62-M64 HydrophobicContact CB-CG 4.1Å; A62-M64 PolarHBondContact O-N 3.13Å; A62-C65 PolarHBondContact O-N 3.45Å
63R60.2Low70.1Confident219 Ų21987.7 Ų87.783%0.82644%0.438SS*.THydrogen-bonded Turntrans-51.73.6171.1-74.2179.2163.5176-4.9114.6R61 K158R61-R63 PolarHBondContact O-N 2.78Å; R63-K158 PolarHBondContact O-NZ 2.72Å; R63-K158 VanDerWaalsContact O-NZ 3.16Å
64M75.4Confident70.6Confident144 Ų14495.1 Ų95.171%0.70946%0.461SS*.THydrogen-bonded Turntrans-77.1-35.3179.9-64.2-82.3113.900111.6A62 K158A62-M64 HydrophobicContact CB-CB 4.13Å; A62-M64 HydrophobicContact CB-CG 4.1Å; A62-M64 PolarHBondContact O-N 3.13Å; M64-K158 PolarHBondContact O-NZ 3.26Å
65C88.8Confident71.8Confident49 Ų4991.1 Ų91.133%0.33144%0.443SS..SBendtrans-96.7157.8-173.7-59.60000113.2A62 Y82A62-C65 PolarHBondContact O-N 3.45Å; C65-Y82 WeakPolarHBondContact CB-O 3.37Å
66H94.9Very high73.7Confident33 Ų3387.8 Ų87.815%0.15343%0.43CS..EExtended strand (participates in β ladder)trans-87.1149170.1-65.787.7000109.7I43 Y82 F154 K158I43-H66 WeakPolarHBondContact CG2-ND1 3.03Å; H66-Y82 PolarHBondContact N-O 3.45Å; H66-Y82 PolarHBondContact O-N 3.17Å; H66-F154 HydrophobicContact CB-CD1 4Å; H66-F154 HydrophobicContact CB-CE1 3.68Å; H66-F154 HydrophobicContact CB-CE2 4.32Å; H66-F154 HydrophobicContact CB-CG 4.45Å; H66-F154 HydrophobicContact CB-CZ 3.85Å; H66-F154 AromaticContact CD2-CD1 3.96Å; H66-F154 AromaticContact CD2-CD2 3.72Å; H66-F154 AromaticContact CD2-CG 3.61Å; H66-K158 CarbonylContact C-O 3.53Å; H66-K158 WeakPolarHBondContact CA-O 3.42Å; H66-K158 HydrophobicContact CB-CB 4.42Å
67S94.9Very high75.8Confident15 Ų1575.9 Ų75.911%0.10539%0.386CS..EExtended strand (participates in β ladder)trans-141.8148.5-179.584.80000113.9V80 F154 K158 N159 I160S67-V80 CarbonylContact C-O 3.48Å; S67-V80 VanDerWaalsContact CA-O 3.28Å; S67-V80 WeakPolarHBondContact CA-O 3.46Å; S67-F154 WeakPolarHBondContact O-CE1 3.31Å; S67-K158 PolarHBondContact N-O 3.09Å; S67-N159 CarbonylContact O-C 3.51Å; S67-N159 WeakPolarHBondContact O-CA 3.45Å; S67-N159 PolarHBondContact OG-OD1 2.75Å; S67-I160 PolarHBondContact O-N 3.23Å
68V95.8Very high78Confident0 Ų069.2 Ų69.20%036%0.355CS..EExtended strand (participates in β ladder)trans-116121.6171.6-1750000108.4Y70 I79 V80 Y82 F154 I160 L162 V222V68-Y70 HydrophobicContact CB-CE2 4.08Å; V68-Y70 HydrophobicContact CG1-CD2 4.12Å; V68-Y70 HydrophobicContact CG1-CE1 4.1Å; V68-Y70 HydrophobicContact CG1-CE2 3.46Å; V68-Y70 VanDerWaalsContact CG1-CE2 3.46Å; V68-Y70 VanDerWaalsContact CG1-CZ 3.45Å; V68-I79 WeakPolarHBondContact O-CA 3.46Å; V68-V80 HydrophobicContact CB-CB 4.46Å; V68-V80 PolarHBondContact N-O 2.86Å; V68-V80 PolarHBondContact O-N 3.03Å; V68-Y82 HydrophobicContact CB-CE2 4.32Å; V68-Y82 HydrophobicContact CG2-CD2 4.29Å; V68-Y82 HydrophobicContact CG2-CE2 3.51Å; V68-F154 HydrophobicContact CG2-CE1 4.18Å; V68-F154 HydrophobicContact CG2-CZ 4.49Å; V68-I160 WeakPolarHBondContact CA-O 3.4Å; V68-I160 HydrophobicContact CB-CB 4.42Å; V68-I160 HydrophobicContact CG1-CB 4.16Å; V68-I160 HydrophobicContact CG1-CG2 4.01Å; V68-I160 HydrophobicContact CG2-CB 4.1Å; V68-I160 HydrophobicContact CG2-CD1 4.06Å; V68-L162 HydrophobicContact CG1-CD1 3.79Å; V68-V222 HydrophobicContact CG1-CG1 3.91Å; V68-V222 HydrophobicContact CG2-CG1 4.41Å
69M94.4Very high80.4Confident49 Ų4965.7 Ų65.724%0.24133%0.325CS..EExtended strand (participates in β ladder)trans-107.9119.5-176.9-57178.675.200110.1T77 I79 I160 F161 L162M69-T77 HydrophobicContact CB-CG2 4.25Å; M69-T77 HydrophobicContact CE-CG2 4.25Å; M69-I79 HydrophobicContact CE-CD1 4.17Å; M69-I79 HydrophobicContact CE-CG1 4.49Å; M69-I79 HydrophobicContact CG-CG1 4.32Å; M69-I160 PolarHBondContact N-O 2.96Å; M69-F161 HydrophobicContact CB-CD2 4.16Å; M69-L162 PolarHBondContact O-N 3.23Å
70Y94.6Very high82.5Confident1 Ų161.4 Ų61.40%0.00431%0.306CS..EExtended strand (participates in β ladder)trans-108.9102.3177.3-61.1-84.6000109.8V68 L72 T77 V78 V80 L162 K168 L176V68-Y70 HydrophobicContact CB-CE2 4.08Å; V68-Y70 HydrophobicContact CG1-CD2 4.12Å; V68-Y70 HydrophobicContact CG1-CE1 4.1Å; V68-Y70 HydrophobicContact CG1-CE2 3.46Å; V68-Y70 VanDerWaalsContact CG1-CE2 3.46Å; V68-Y70 VanDerWaalsContact CG1-CZ 3.45Å; Y70-L72 PolarHBondContact O-N 3Å; Y70-T77 WeakPolarHBondContact O-CA 3.22Å; Y70-V78 PolarHBondContact N-O 2.82Å; Y70-V78 PolarHBondContact O-N 3.15Å; Y70-V80 HydrophobicContact CD2-CG2 4.29Å; Y70-V80 HydrophobicContact CE2-CG2 3.87Å; Y70-L162 HydrophobicContact CD1-CB 4.07Å; Y70-L162 HydrophobicContact CD1-CD1 3.95Å; Y70-L162 HydrophobicContact CD1-CD2 4.2Å; Y70-L162 HydrophobicContact CD1-CG 4.3Å; Y70-L162 HydrophobicContact CE1-CD1 3.73Å; Y70-L162 HydrophobicContact CE1-CD2 4.02Å; Y70-L162 HydrophobicContact CE1-CG 4.33Å; Y70-K168 HydrophobicContact CD1-CB 4.27Å; Y70-K168 HydrophobicContact CD1-CD 4.28Å; Y70-L176 HydrophobicContact CD1-CB 4.48Å; Y70-L176 HydrophobicContact CD2-CB 3.88Å; Y70-L176 HydrophobicContact CD2-CD1 3.86Å; Y70-L176 HydrophobicContact CE2-CB 3.92Å; Y70-L176 HydrophobicContact CG-CB 4.15Å; Y70-L176 HydrophobicContact CG-CD1 3.79Å
71T92.5Very high84.8Confident11 Ų1159 Ų597%0.06729%0.285CS..EExtended strand (participates in β ladder)trans-83.498.7177.3-58.10000110N73 T77 F161 L162 E164 K168T71-N73 WeakPolarHBondContact CG2-O 3.43Å; T71-T77 PolarHBondContact OG1-OG1 3.49Å; T71-F161 VanDerWaalsContact OG1-CE2 3.29Å; T71-F161 WeakPolarHBondContact OG1-CE2 3.38Å; T71-L162 PolarHBondContact N-O 3Å; T71-E164 HydrophobicContact CG2-CG 3.74Å; T71-E164 WeakPolarHBondContact O-CA 3.27Å; T71-K168 VanDerWaalsContact C-CE 3.49Å; T71-K168 WeakPolarHBondContact O-CE 3.42Å; T71-K168 PolarHBondContact O-NZ 3.34Å
72L88.4Confident86.8Confident52 Ų5252.3 Ų52.327%0.27226%0.26SS..  trans-69.8-45.4-175.2-60.5-176.3000111.7Y70 E76 V78 K168 L176Y70-L72 PolarHBondContact O-N 3Å; L72-E76 HydrophobicContact CB-CB 4.46Å; L72-E76 HydrophobicContact CD1-CG 4.22Å; L72-E76 PolarHBondContact N-O 3.17Å; L72-V78 HydrophobicContact CD1-CG2 3.86Å; L72-V78 HydrophobicContact CG-CG2 4.36Å; L72-K168 HydrophobicContact CD2-CD 4.08Å; L72-L176 HydrophobicContact CD2-CD1 4.04Å
73N83.7Confident88.7Confident76 Ų7649.9 Ų49.941%0.40624%0.241SC..SBendtrans-152.2-177.8176.560.553.7000109.5T71 G75 E76T71-N73 WeakPolarHBondContact CG2-O 3.43Å; N73-G75 PolarHBondContact O-N 3.45Å; N73-G75 WeakPolarHBondContact OD1-CA 3.32Å; N73-G75 PolarHBondContact OD1-N 2.94Å; N73-E76 PolarHBondContact N-O 2.86Å; N73-E76 PolarHBondContact O-N 3.44Å; N73-E76 PolarHBondContact OD1-N 3.34Å
74R76.8Confident90.4Very high214 Ų21445.2 Ų45.281%0.80824%0.239SC*.SBendtrans-55.4-26.9-179.3-69.8-176-176.9-162.33.4113.8N53 E164N53-R74 WeakPolarHBondContact CB-O 3.41Å; N53-R74 PolarHBondContact ND2-O 3.45Å; R74-E164 VanDerWaalsContact CA-OE1 3.27Å; R74-E164 WeakPolarHBondContact CA-OE1 3.2Å; R74-E164 WeakPolarHBondContact CG-OE1 3.48Å; R74-E164 PolarHBondContact N-OE1 3.36Å
75G80.6Confident91.4Very high32 Ų3240 Ų4033%0.3321%0.214SC..SBendtrans-100-23.1-176.300000115.1E52 N53 N73E52-G75 CarbonylContact C-O 3.46Å; E52-G75 VanDerWaalsContact CA-O 3.27Å; E52-G75 WeakPolarHBondContact CA-O 3.46Å; N53-G75 PolarHBondContact N-O 3.45Å; N73-G75 PolarHBondContact O-N 3.45Å; N73-G75 WeakPolarHBondContact OD1-CA 3.32Å; N73-G75 PolarHBondContact OD1-N 2.94Å
76E88.5Confident91.8Very high61 Ų6145.2 Ų45.229%0.28523%0.234SC..EExtended strand (participates in β ladder)trans-126.8124.2-165.9-168.8-175.7176.200112.2T50 L72 N73T50-E76 HydrophobicContact CG2-CG 3.44Å; T50-E76 VanDerWaalsContact CG2-CG 3.44Å; T50-E76 WeakPolarHBondContact CG2-OE1 3.32Å; L72-E76 HydrophobicContact CB-CB 4.46Å; L72-E76 HydrophobicContact CD1-CG 4.22Å; L72-E76 PolarHBondContact N-O 3.17Å; N73-E76 PolarHBondContact N-O 2.86Å; N73-E76 PolarHBondContact O-N 3.44Å; N73-E76 PolarHBondContact OD1-N 3.34Å
77T91Very high92Very high5 Ų551.3 Ų51.33%0.03126%0.26CS..EExtended strand (participates in β ladder)trans-126.3126.5172.2-61.30000109.6V51 N53 M69 Y70 T71 I79V51-T77 PolarHBondContact N-O 2.76Å; V51-T77 PolarHBondContact O-N 3.46Å; N53-T77 PolarHBondContact ND2-OG1 3.23Å; N53-T77 PolarHBondContact OD1-OG1 2.92Å; M69-T77 HydrophobicContact CB-CG2 4.25Å; M69-T77 HydrophobicContact CE-CG2 4.25Å; Y70-T77 WeakPolarHBondContact O-CA 3.22Å; T71-T77 PolarHBondContact OG1-OG1 3.49Å; T77-I79 HydrophobicContact CG2-CG1 4.25Å
78V92.3Very high92.2Very high6 Ų651.1 Ų51.14%0.03626%0.258CS..EExtended strand (participates in β ladder)trans-97131.8172.3178.20000108.8T50 Y70 L72 L176T50-V78 HydrophobicContact CG2-CG2 4.24Å; Y70-V78 PolarHBondContact N-O 2.82Å; Y70-V78 PolarHBondContact O-N 3.15Å; L72-V78 HydrophobicContact CD1-CG2 3.86Å; L72-V78 HydrophobicContact CG-CG2 4.36Å; V78-L176 HydrophobicContact CB-CD1 3.39Å; V78-L176 HydrophobicContact CB-CG 4.5Å; V78-L176 HydrophobicContact CG1-CD1 3.61Å; V78-L176 HydrophobicContact CG1-CG 4.26Å; V78-L176 HydrophobicContact CG2-CD1 3.71Å
79I92.2Very high92.3Very high7 Ų751.1 Ų51.14%0.03626%0.258CS..EExtended strand (participates in β ladder)trans-113.5128.6-179.5-56.5-178.2000107.9H48 Y49 V51 V68 M69 T77 E81H48-I79 CarbonylContact C-O 3.59Å; H48-I79 WeakPolarHBondContact CA-O 3.39Å; Y49-I79 HydrophobicContact CD2-CB 4.49Å; Y49-I79 HydrophobicContact CE2-CB 4.08Å; Y49-I79 HydrophobicContact CE2-CD1 3.93Å; Y49-I79 HydrophobicContact CE2-CG1 4.39Å; Y49-I79 PolarHBondContact N-O 2.99Å; Y49-I79 PolarHBondContact O-N 3.43Å; V51-I79 HydrophobicContact CG2-CD1 3.85Å; V51-I79 HydrophobicContact CG2-CG1 4.38Å; V68-I79 WeakPolarHBondContact O-CA 3.46Å; M69-I79 HydrophobicContact CE-CD1 4.17Å; M69-I79 HydrophobicContact CE-CG1 4.49Å; M69-I79 HydrophobicContact CG-CG1 4.32Å; T77-I79 HydrophobicContact CG2-CG1 4.25Å; I79-E81 HydrophobicContact CG2-CG 4.26Å
80V94.4Very high92.5Very high13 Ų1349.1 Ų49.18%0.07925%0.248CC..EExtended strand (participates in β ladder)trans-109.4118171.2-177.10000107.8K45 H48 S67 V68 Y70 Y82K45-V80 HydrophobicContact CG-CG1 4.34Å; H48-V80 HydrophobicContact CB-CG2 4.11Å; S67-V80 CarbonylContact C-O 3.48Å; S67-V80 VanDerWaalsContact CA-O 3.28Å; S67-V80 WeakPolarHBondContact CA-O 3.46Å; V68-V80 HydrophobicContact CB-CB 4.46Å; V68-V80 PolarHBondContact N-O 2.86Å; V68-V80 PolarHBondContact O-N 3.03Å; Y70-V80 HydrophobicContact CD2-CG2 4.29Å; Y70-V80 HydrophobicContact CE2-CG2 3.87Å; V80-Y82 HydrophobicContact CB-CE2 4.25Å; V80-Y82 HydrophobicContact CG1-CD2 4.37Å; V80-Y82 HydrophobicContact CG1-CE2 3.71Å
81E94.3Very high92.7Very high34 Ų3449.5 Ų49.516%0.15925%0.25CC..EExtended strand (participates in β ladder)trans-94142.9179.1-67.8-171.3175.600111.2A46 D47 Y49 I79A46-E81 PolarHBondContact N-O 3.14Å; D47-E81 PolarHBondContact N-O 3.25Å; D47-E81 PolarHBondContact O-N 2.85Å; Y49-E81 HydrophobicContact CE1-CG 3.95Å; Y49-E81 VanDerWaalsContact CE1-OE1 3.22Å; Y49-E81 WeakPolarHBondContact CE1-OE1 3.18Å; Y49-E81 PolarHBondContact OH-OE1 2.84Å; I79-E81 HydrophobicContact CG2-CG 4.26Å
82Y95.4Very high92.9Very high14 Ų1449.3 Ų49.36%0.05525%0.248CC..EExtended strand (participates in β ladder)trans-120.4125.6179.1-70.4-106.7000109.7I43 A44 K45 C65 H66 V68 V80I43-Y82 HydrophobicContact CB-CD1 4.38Å; I43-Y82 HydrophobicContact CD1-CD1 3.82Å; I43-Y82 HydrophobicContact CD1-CE1 4.43Å; I43-Y82 HydrophobicContact CD1-CG 4.16Å; I43-Y82 HydrophobicContact CG1-CD1 4.2Å; A44-Y82 CarbonylContact O-C 3.59Å; A44-Y82 WeakPolarHBondContact O-CA 3.46Å; K45-Y82 HydrophobicContact CG-CD1 4.24Å; K45-Y82 HydrophobicContact CG-CE1 3.63Å; C65-Y82 WeakPolarHBondContact CB-O 3.37Å; H66-Y82 PolarHBondContact N-O 3.45Å; H66-Y82 PolarHBondContact O-N 3.17Å; V68-Y82 HydrophobicContact CB-CE2 4.32Å; V68-Y82 HydrophobicContact CG2-CD2 4.29Å; V68-Y82 HydrophobicContact CG2-CE2 3.51Å; V80-Y82 HydrophobicContact CB-CE2 4.25Å; V80-Y82 HydrophobicContact CG1-CD2 4.37Å; V80-Y82 HydrophobicContact CG1-CE2 3.71Å
83G94Very high93.4Very high13 Ų1346.8 Ų46.813%0.13424%0.235CC..EExtended strand (participates in β ladder)trans-88.7167.6172.600000112.1I43 A44I43-G83 VanDerWaalsContact CA-O 3.3Å; I43-G83 WeakPolarHBondContact CA-O 3.24Å; A44-G83 PolarHBondContact N-O 3.4Å; A44-G83 PolarHBondContact O-N 3.18Å
84P95.6Very high94Very high120 Ų12043.2 Ų43.278%0.77922%0.216SC*.EExtended strand (participates in β ladder)trans-63.7138.2173.728-33.9000111.1
85D96.9Very high94.8Very high36 Ų3636.9 Ų36.919%0.19319%0.192CC..EExtended strand (participates in β ladder)trans-115.9117.1169.5174.727.9000109.8G42 A44 K87 T88G42-D85 PolarHBondContact O-N 2.94Å; A44-D85 HydrophobicContact CB-CB 4.04Å; D85-K87 PolarHBondContact O-N 3.33Å; D85-K87 WeakPolarHBondContact OD1-CB 3.42Å; D85-K87 PolarHBondContact OD1-N 2.95Å; D85-T88 WeakPolarHBondContact OD2-CB 3.45Å; D85-T88 VanDerWaalsContact OD2-CG2 3.23Å; D85-T88 WeakPolarHBondContact OD2-CG2 3.28Å; D85-T88 PolarHBondContact OD2-OG1 3.03Å
86E97.5Very high95.3Very high158 Ų15835.9 Ų35.974%0.73818%0.18SC*.THydrogen-bonded Turntrans-76.6-11.1-178.5-61.9-17316200113.1P40 R141P40-E86 HydrophobicContact CG-CB 4.34Å; E86-R141 WeakPolarHBondContact O-CD 3.47Å
87K98.1Very high95.4Very high161 Ų16138.2 Ų38.270%0.720%0.203SC*.THydrogen-bonded Turntrans-92-9.7-176.3-60.7180-179178.20113.5D85 R141D85-K87 PolarHBondContact O-N 3.33Å; D85-K87 WeakPolarHBondContact OD1-CB 3.42Å; D85-K87 PolarHBondContact OD1-N 2.95Å; K87-R141 WeakPolarHBondContact O-CB 3.16Å; K87-R141 PolarHBondContact O-N 3.28Å
88T98.3Very high95.5Very high11 Ų1140.1 Ų40.17%0.06721%0.212CC..EExtended strand (participates in β ladder)trans-130.4156.1-175.758.10000112.9G42 D85 V139 E140G42-T88 WeakPolarHBondContact CA-O 3.35Å; G42-T88 VanDerWaalsContact CA-OG1 3.29Å; G42-T88 WeakPolarHBondContact CA-OG1 3.31Å; G42-T88 PolarHBondContact N-O 2.97Å; D85-T88 WeakPolarHBondContact OD2-CB 3.45Å; D85-T88 VanDerWaalsContact OD2-CG2 3.23Å; D85-T88 WeakPolarHBondContact OD2-CG2 3.28Å; D85-T88 PolarHBondContact OD2-OG1 3.03Å; T88-V139 CarbonylContact C-O 3.56Å; T88-V139 WeakPolarHBondContact CA-O 2.97Å; T88-V139 WeakPolarHBondContact CB-O 3.33Å; T88-E140 HydrophobicContact CG2-CG 4.29Å
89D98.4Very high95.6Very high0 Ų046 Ų460%025%0.25CC..EExtended strand (participates in β ladder)trans-110133.4166.1-73.1-21.7000109.5Y9 R37 P40 N41 F91 L138 V139 R141Y9-D89 HydrophobicContact CE2-CB 4.23Å; Y9-D89 PolarHBondContact OH-OD2 3.32Å; R37-D89 HydrophobicContact CG-CB 4.33Å; R37-D89 PolarHBondContact N-OD2 3.23Å; P40-D89 WeakPolarHBondContact CA-OD1 3.34Å; N41-D89 WeakPolarHBondContact OD1-CA 3.44Å; D89-F91 HydrophobicContact CB-CE2 3.8Å; D89-F91 HydrophobicContact CB-CZ 4.13Å; D89-L138 CarbonylContact O-C 3.55Å; D89-L138 WeakPolarHBondContact O-CA 3.18Å; D89-V139 PolarHBondContact N-O 2.98Å; D89-V139 PolarHBondContact O-N 2.98Å; D89-R141 VanDerWaalsContact CG-NH1 3.29Å; D89-R141 IonicContact OD1-CZ 3.42Å; D89-R141 IonicContact OD1-NH1 3.73Å; D89-R141 PolarHBondContact OD1-NH1 3.39Å; D89-R141 IonicContact OD2-NH1 3.96Å; D89-R141 PolarHBondContact OD2-NH1 3.31Å; D89-R141 VanDerWaalsContact OD2-NH1 3.08Å
90M98.3Very high95.6Very high6 Ų647.5 Ų47.53%0.0326%0.257CS..EExtended strand (participates in β ladder)trans-99.4135.5176.1-174174.363.900111.1R37 N41 I43 Q92 R136 I137 L138 F154R37-M90 PolarHBondContact NE-O 3.31Å; R37-M90 PolarHBondContact NH2-O 2.89Å; N41-M90 PolarHBondContact ND2-O 3.35Å; N41-M90 PolarHBondContact OD1-N 2.82Å; N41-M90 PolarHBondContact OD1-O 2.84Å; I43-M90 HydrophobicContact CD1-SD 3.93Å; I43-M90 HydrophobicContact CG1-SD 4.09Å; M90-Q92 HydrophobicContact CE-CG 4.24Å; M90-Q92 HydrophobicContact CG-CG 4.29Å; M90-Q92 HydrophobicContact SD-CG 4.38Å; M90-R136 HydrophobicContact CG-CB 4.42Å; M90-I137 CarbonylContact C-O 3.54Å; M90-I137 WeakPolarHBondContact CA-O 3.48Å; M90-L138 HydrophobicContact CB-CD2 3.55Å; M90-L138 HydrophobicContact CG-CD2 3.7Å; M90-L138 HydrophobicContact SD-CD2 4.3Å; M90-F154 HydrophobicContact CE-CD2 4.4Å; M90-F154 HydrophobicContact SD-CD2 4.19Å; M90-F154 HydrophobicContact SD-CE2 4.1Å
91F98.6Very high95.7Very high9 Ų947.4 Ų47.44%0.03926%0.256CS..EExtended strand (participates in β ladder)trans-125129.6170.9-56.6-92.2000109.9Y9 L34 M35 R37 D89 D102 F103 R136 I137 V139Y9-F91 HydrophobicContact CD2-CE2 4.26Å; Y9-F91 HydrophobicContact CD2-CZ 4.36Å; Y9-F91 HydrophobicContact CE2-CE2 4.4Å; Y9-F91 HydrophobicContact CE2-CZ 4.44Å; L34-F91 HydrophobicContact CD2-CB 3.87Å; L34-F91 HydrophobicContact CD2-CD1 3.89Å; L34-F91 HydrophobicContact CD2-CD2 3.46Å; L34-F91 VanDerWaalsContact CD2-CD2 3.46Å; L34-F91 HydrophobicContact CD2-CE1 4.31Å; L34-F91 HydrophobicContact CD2-CE2 3.92Å; L34-F91 HydrophobicContact CD2-CG 3.44Å; L34-F91 VanDerWaalsContact CD2-CG 3.44Å; L34-F91 HydrophobicContact CD2-CZ 4.32Å; M35-F91 VanDerWaalsContact O-CZ 3.24Å; M35-F91 WeakPolarHBondContact O-CZ 3.19Å; R37-F91 HydrophobicContact CG-CZ 4.42Å; D89-F91 HydrophobicContact CB-CE2 3.8Å; D89-F91 HydrophobicContact CB-CZ 4.13Å; F91-D102 VanDerWaalsContact CA-OD2 3.28Å; F91-D102 WeakPolarHBondContact CA-OD2 3.32Å; F91-F103 HydrophobicContact CB-CE2 4.07Å; F91-F103 HydrophobicContact CB-CZ 4.45Å; F91-F103 HydrophobicContact CD1-CE2 4.27Å; F91-F103 AromaticContact CD1-CZ 3.83Å; F91-F103 HydrophobicContact CD1-CZ 3.83Å; F91-F103 HydrophobicContact CG-CE2 4.41Å; F91-F103 HydrophobicContact CG-CZ 4.41Å; F91-R136 CarbonylContact O-C 3.52Å; F91-R136 VanDerWaalsContact O-CA 3.26Å; F91-R136 WeakPolarHBondContact O-CA 3.43Å; F91-I137 PolarHBondContact N-O 2.89Å; F91-I137 PolarHBondContact O-N 3.5Å; F91-V139 HydrophobicContact CD2-CG2 4.07Å; F91-V139 HydrophobicContact CE2-CB 4.47Å; F91-V139 HydrophobicContact CE2-CG2 3.9Å
92Q98.3Very high95.8Very high7 Ų748.4 Ų48.43%0.03326%0.262CS..EExtended strand (participates in β ladder)trans-108.8137.7-178.4-54.1-162.59500111.5M90 Q100 I101 D102 F103 R136M90-Q92 HydrophobicContact CE-CG 4.24Å; M90-Q92 HydrophobicContact CG-CG 4.29Å; M90-Q92 HydrophobicContact SD-CG 4.38Å; Q92-Q100 WeakPolarHBondContact CB-O 3.31Å; Q92-Q100 PolarHBondContact NE2-O 2.95Å; Q92-I101 HydrophobicContact CB-CD1 3.66Å; Q92-D102 PolarHBondContact N-OD2 3.29Å; Q92-D102 PolarHBondContact O-N 2.65Å; Q92-F103 PolarHBondContact O-N 2.92Å; Q92-F103 VanDerWaalsContact O-N 3.08Å; Q92-R136 HydrophobicContact CG-CB 4.49Å
93I97.9Very high95.8Very high0 Ų048.6 Ų48.60%026%0.263CS..EExtended strand (participates in β ladder)trans-127.3136.5-172.1-47.7178.7000108.4L12 F103 V105 A134 C135 I137 L257 L262L12-I93 HydrophobicContact CD1-CD1 3.47Å; L12-I93 VanDerWaalsContact CD1-CD1 3.47Å; I93-F103 HydrophobicContact CD1-CD2 4.15Å; I93-F103 HydrophobicContact CG1-CB 4.28Å; I93-F103 HydrophobicContact CG1-CD2 3.9Å; I93-F103 HydrophobicContact CG2-CB 4.31Å; I93-V105 HydrophobicContact CG2-CG2 3.78Å; I93-A134 WeakPolarHBondContact O-CA 3.38Å; I93-A134 WeakPolarHBondContact O-CB 3.48Å; I93-A134 PolarHBondContact O-N 3.47Å; I93-C135 PolarHBondContact N-O 2.86Å; I93-C135 PolarHBondContact O-N 3.49Å; I93-C135 VanDerWaalsContact O-N 3.12Å; I93-I137 HydrophobicContact CD1-CD1 3.69Å; I93-I137 HydrophobicContact CD1-CG1 4.16Å; I93-L257 HydrophobicContact CG2-CD1 3.78Å; I93-L262 HydrophobicContact CD1-CD1 4.43Å; I93-L262 HydrophobicContact CG2-CD1 4.31Å
94G95.8Very high95.8Very high0 Ų049.9 Ų49.90%027%0.269CS..EExtended strand (participates in β ladder)trans174.9-175.2175.100000112F103 T104 V105 R132G94-F103 PolarHBondContact N-O 3.29Å; G94-T104 CarbonylContact O-C 3.49Å; G94-T104 VanDerWaalsContact O-CA 3.23Å; G94-T104 WeakPolarHBondContact O-CA 3.46Å; G94-V105 PolarHBondContact O-N 2.89Å; G94-R132 WeakPolarHBondContact CA-O 3.23Å
95R93.1Very high95.6Very high81 Ų8144.3 Ų44.331%0.30623%0.232SC..SBendtrans-83.5-9.9177.169.6166.9-177.2-130.47.7114.4V105 S128 I130 S131 R132R95-V105 WeakPolarHBondContact CA-O 3.22Å; R95-S128 WeakPolarHBondContact CD-OG 3.38Å; R95-S128 PolarHBondContact NH1-O 2.88Å; R95-I130 HydrophobicContact CB-CB 4.37Å; R95-I130 HydrophobicContact CB-CG2 4.22Å; R95-I130 WeakPolarHBondContact CD-O 3.1Å; R95-I130 WeakPolarHBondContact CG-O 3.44Å; R95-I130 VanDerWaalsContact CZ-O 3.28Å; R95-I130 PolarHBondContact NE-O 3.17Å; R95-I130 PolarHBondContact NH1-O 2.78Å; R95-S131 PolarHBondContact N-O 3.18Å; R95-S131 VanDerWaalsContact N-O 3.07Å; R95-R132 HydrophobicContact CG-CB 4.46Å; R95-R132 HydrophobicContact CG-CG 4.13Å; R95-R132 PolarHBondContact N-O 2.99Å
96S92.8Very high95.2Very high12 Ų1246 Ų468%0.08424%0.24CC..  trans-71143.2-179.1-164.70000110.8E98 I101 T104 R132S96-E98 VanDerWaalsContact C-N 3.3Å; S96-E98 VanDerWaalsContact OG-CG 3.25Å; S96-E98 WeakPolarHBondContact OG-CG 3.29Å; S96-E98 PolarHBondContact OG-N 2.94Å; S96-E98 PolarHBondContact OG-OE1 2.79Å; S96-I101 WeakPolarHBondContact O-CG2 3.42Å; S96-T104 PolarHBondContact O-OG1 3.34Å; S96-R132 WeakPolarHBondContact CB-O 3.42Å; S96-R132 PolarHBondContact N-O 3.27Å; S96-R132 VanDerWaalsContact N-O 3.13Å
97S90.6Very high94.5Very high110 Ų11039.5 Ų39.577%0.76921%0.21SC*.  trans-92.48.6169.956.10000112.4
98E93.2Very high93.6Very high45 Ų4532.3 Ų32.321%0.2118%0.18CC..SBendtrans-64.1144.4177-71.7165.8-137.200111.2S96 Q100 I101 R132 Y133S96-E98 VanDerWaalsContact C-N 3.3Å; S96-E98 VanDerWaalsContact OG-CG 3.25Å; S96-E98 WeakPolarHBondContact OG-CG 3.29Å; S96-E98 PolarHBondContact OG-N 2.94Å; S96-E98 PolarHBondContact OG-OE1 2.79Å; E98-Q100 VanDerWaalsContact CB-OE1 3.25Å; E98-Q100 PolarHBondContact O-N 2.78Å; E98-Q100 PolarHBondContact OE2-NE2 3.39Å; E98-I101 PolarHBondContact O-N 3.15Å; E98-R132 IonicContact OE1-NH1 3.08Å; E98-Y133 PolarHBondContact OE1-OH 3.41Å; E98-Y133 WeakPolarHBondContact OE2-CE1 3.14Å; E98-Y133 PolarHBondContact OE2-OH 3.32Å
99P93.3Very high92.1Very high129 Ų12936.6 Ų36.684%0.83820%0.195SC*.THydrogen-bonded Turntrans-61.4-20.8-169.3-25.935000116.3I101P99-I101 VanDerWaalsContact C-N 3.29Å
100Q93.6Very high90Very high39 Ų3939.4 Ų39.418%0.18221%0.21CC..THydrogen-bonded Turntrans-78.8-13176.678-76.3-2.100113.3Q92 E98 Y133 F154Q92-Q100 WeakPolarHBondContact CB-O 3.31Å; Q92-Q100 PolarHBondContact NE2-O 2.95Å; E98-Q100 VanDerWaalsContact CB-OE1 3.25Å; E98-Q100 PolarHBondContact O-N 2.78Å; E98-Q100 PolarHBondContact OE2-NE2 3.39Å; Q100-Y133 VanDerWaalsContact NE2-CE1 3.27Å; Q100-F154 WeakPolarHBondContact CG-O 3.17Å
101I96.2Very high87.5Confident10 Ų1040.5 Ų40.55%0.05122%0.223CC..  trans-86.2114.4170.9-65.2-51.5000108.4Q92 S96 E98 P99 Y133Q92-I101 HydrophobicContact CB-CD1 3.66Å; S96-I101 WeakPolarHBondContact O-CG2 3.42Å; E98-I101 PolarHBondContact O-N 3.15Å; P99-I101 VanDerWaalsContact C-N 3.29Å; I101-Y133 HydrophobicContact CD1-CD1 3.8Å; I101-Y133 HydrophobicContact CG1-CD1 3.99Å; I101-Y133 HydrophobicContact CG1-CE1 4.5Å
102D96.4Very high84.9Confident56 Ų5648.3 Ų48.330%0.29925%0.252SS..SBendtrans-73.6-42.6179.1-59.6-77.5000110.9R37 F91 Q92R37-D102 IonicContact CZ-OD1 3.62Å; R37-D102 IonicContact NH1-OD1 2.76Å; R37-D102 IonicContact NH2-OD1 2.78Å; R37-D102 PolarHBondContact NH2-OD1 3.36Å; R37-D102 IonicContact NH2-OD2 2.63Å; R37-D102 PolarHBondContact NH2-OD2 3.5Å; F91-D102 VanDerWaalsContact CA-OD2 3.28Å; F91-D102 WeakPolarHBondContact CA-OD2 3.32Å; Q92-D102 PolarHBondContact N-OD2 3.29Å; Q92-D102 PolarHBondContact O-N 2.65Å
103F95.5Very high82Confident17 Ų1749.7 Ų49.78%0.07526%0.262CS..EExtended strand (participates in β ladder)trans-120.897.8-174.3-50.7-32000110.8L12 F32 D33 L34 F91 Q92 I93 G94 V105L12-F103 HydrophobicContact CD1-CD2 3.76Å; L12-F103 HydrophobicContact CD1-CE2 3.9Å; F32-F103 HydrophobicContact CB-CB 4.28Å; F32-F103 HydrophobicContact CB-CD1 3.6Å; F32-F103 HydrophobicContact CB-CD2 3.85Å; F32-F103 HydrophobicContact CB-CE1 3.85Å; F32-F103 HydrophobicContact CB-CE2 4.07Å; F32-F103 HydrophobicContact CB-CG 3.63Å; F32-F103 HydrophobicContact CB-CZ 4.08Å; F32-F103 HydrophobicContact CD1-CB 3.62Å; F32-F103 AromaticContact CD1-CD1 3.57Å; F32-F103 HydrophobicContact CD1-CD1 3.57Å; F32-F103 HydrophobicContact CD1-CE1 4.49Å; F32-F103 AromaticContact CD1-CG 3.72Å; F32-F103 HydrophobicContact CD1-CG 3.72Å; F32-F103 HydrophobicContact CD2-CB 4.35Å; F32-F103 HydrophobicContact CE1-CB 3.96Å; F32-F103 HydrophobicContact CG-CB 3.83Å; F32-F103 AromaticContact CG-CD1 3.87Å; F32-F103 HydrophobicContact CG-CD1 3.87Å; F32-F103 HydrophobicContact CG-CD2 4.3Å; F32-F103 AromaticContact CG-CG 3.74Å; F32-F103 HydrophobicContact CG-CG 3.74Å; F32-F103 HydrophobicContact CZ-CB 4.47Å; D33-F103 WeakPolarHBondContact O-CZ 3.27Å; L34-F103 HydrophobicContact CD2-CE2 3.62Å; L34-F103 HydrophobicContact CD2-CZ 4Å; L34-F103 HydrophobicContact CG-CE2 4.17Å; L34-F103 HydrophobicContact CG-CZ 4.42Å; F91-F103 HydrophobicContact CB-CE2 4.07Å; F91-F103 HydrophobicContact CB-CZ 4.45Å; F91-F103 HydrophobicContact CD1-CE2 4.27Å; F91-F103 AromaticContact CD1-CZ 3.83Å; F91-F103 HydrophobicContact CD1-CZ 3.83Å; F91-F103 HydrophobicContact CG-CE2 4.41Å; F91-F103 HydrophobicContact CG-CZ 4.41Å; Q92-F103 PolarHBondContact O-N 2.92Å; Q92-F103 VanDerWaalsContact O-N 3.08Å; I93-F103 HydrophobicContact CD1-CD2 4.15Å; I93-F103 HydrophobicContact CG1-CB 4.28Å; I93-F103 HydrophobicContact CG1-CD2 3.9Å; I93-F103 HydrophobicContact CG2-CB 4.31Å; G94-F103 PolarHBondContact N-O 3.29Å; F103-V105 PolarHBondContact O-N 3.02Å
104T94Very high79.3Confident41 Ų4155.6 Ų55.625%0.25229%0.288SS..EExtended strand (participates in β ladder)trans-76.6114.9172.7-53.80000110.2F32 G94 S96F32-T104 WeakPolarHBondContact CZ-O 3.37Å; G94-T104 CarbonylContact O-C 3.49Å; G94-T104 VanDerWaalsContact O-CA 3.23Å; G94-T104 WeakPolarHBondContact O-CA 3.46Å; S96-T104 PolarHBondContact O-OG1 3.34Å
105V91.7Very high76.6Confident2 Ų258.2 Ų58.21%0.01230%0.302CS..  trans-113133.2179.6-175.20000109.8V14 F32 I93 G94 R95 F103 I130 L257 A260 L262V14-V105 HydrophobicContact CG2-CG1 4.45Å; F32-V105 HydrophobicContact CE2-CG2 3.91Å; F32-V105 HydrophobicContact CZ-CG2 4.07Å; I93-V105 HydrophobicContact CG2-CG2 3.78Å; G94-V105 PolarHBondContact O-N 2.89Å; R95-V105 WeakPolarHBondContact CA-O 3.22Å; F103-V105 PolarHBondContact O-N 3.02Å; V105-I130 HydrophobicContact CG1-CD1 4.04Å; V105-L257 HydrophobicContact CB-CD1 4.22Å; V105-L257 HydrophobicContact CG1-CD1 4.27Å; V105-L257 HydrophobicContact CG2-CD1 4.24Å; V105-A260 HydrophobicContact CG1-CB 3.79Å; V105-L262 HydrophobicContact CG1-CD2 4.27Å; V105-L262 HydrophobicContact CG2-CD2 4.34Å
106M87.1Confident73.8Confident73 Ų7359.6 Ų59.636%0.3632%0.315SS..  trans-106.3155.3175.1-61.5-173.5-65.700110.5C28 T108 I130C28-M106 HydrophobicContact CB-CE 3.49Å; C28-M106 VanDerWaalsContact CB-CE 3.49Å; C28-M106 WeakPolarHBondContact SG-CE 3.33Å; M106-T108 PolarHBondContact O-N 3.33Å; M106-I130 VanDerWaalsContact C-CD1 3.47Å
107D84.3Confident70.9Confident21 Ų2163 Ų6311%0.11234%0.339CS..  trans-56131.2177.7-60-114.5000111.1W109 S128 T129 G259D107-W109 PolarHBondContact O-N 2.78Å; D107-S128 VanDerWaalsContact OD2-CA 3.3Å; D107-S128 WeakPolarHBondContact OD2-CA 3.32Å; D107-S128 WeakPolarHBondContact OD2-CB 3.29Å; D107-S128 PolarHBondContact OD2-OG 2.71Å; D107-T129 PolarHBondContact OD1-N 3.07Å; D107-T129 PolarHBondContact OD1-OG1 3.06Å; D107-T129 VanDerWaalsContact OD1-OG1 3.11Å; D107-G259 WeakPolarHBondContact CA-O 3.43Å
108T78.6Confident68.1Low9 Ų960.9 Ų60.96%0.05534%0.335CS..  trans-80.9110.8166.451.60000107V14 L15 Y17 M106 L110 G259 A260V14-T108 HydrophobicContact CG1-CG2 3.66Å; L15-T108 WeakPolarHBondContact O-CG2 3.26Å; Y17-T108 HydrophobicContact CD2-CG2 4.39Å; Y17-T108 HydrophobicContact CE2-CG2 3.59Å; M106-T108 PolarHBondContact O-N 3.33Å; T108-L110 VanDerWaalsContact C-N 3.28Å; T108-L110 PolarHBondContact O-N 3.1Å; T108-G259 PolarHBondContact N-O 3.04Å; T108-G259 PolarHBondContact OG1-O 2.94Å; T108-A260 HydrophobicContact CG2-CB 4.09Å
109W65.7Low65.2Low101 Ų10164.6 Ų64.638%0.38336%0.355SS..  trans-67.589.2176.4-57.697.5000109.8D107 G111 R112 P126D107-W109 PolarHBondContact O-N 2.78Å; W109-G111 PolarHBondContact O-N 3.36Å; W109-R112 HydrophobicContact CB-CB 4.01Å; W109-R112 CarbonylContact O-C 3.58Å; W109-R112 PolarHBondContact O-N 3.39Å; W109-P126 HydrophobicContact CE3-CG 4.45Å; W109-P126 HydrophobicContact CH2-CB 3.55Å; W109-P126 HydrophobicContact CH2-CG 3.5Å; W109-P126 HydrophobicContact CZ3-CB 3.56Å; W109-P126 HydrophobicContact CZ3-CG 3.34Å
110L54.4Low62.5Low60 Ų6067.7 Ų67.731%0.31436%0.359SS..THydrogen-bonded Turntrans-47.3114.5-179.6-60.7173000109.9T108 R112 T427T108-L110 VanDerWaalsContact C-N 3.28Å; T108-L110 PolarHBondContact O-N 3.1Å; L110-R112 PolarHBondContact O-N 3.05Å; L110-T427 HydrophobicContact CD2-CG2 4.12Å
111G46.9Very low59.6Low29 Ų2972.5 Ų72.530%0.29939%0.385SS..THydrogen-bonded Turntrans76.9-9177.100000117W109 T427W109-G111 PolarHBondContact O-N 3.36Å; G111-T427 PolarHBondContact N-O 2.98Å
112R43.7Very low57.1Low172 Ų17275.2 Ų75.265%0.64941%0.41SS*.  trans-9984.7165.8-67.7-176.3179.6-165.8-0.9107.2W109 L110 F114W109-R112 HydrophobicContact CB-CB 4.01Å; W109-R112 CarbonylContact O-C 3.58Å; W109-R112 PolarHBondContact O-N 3.39Å; L110-R112 PolarHBondContact O-N 3.05Å; R112-F114 PolarHBondContact O-N 3.16Å
113S38Very low54.6Low37 Ų3781.9 Ų81.926%0.25944%0.439SS..  trans-45.8138.5162.9-1740000107.6L115 N116S113-L115 PolarHBondContact O-N 3.44Å; S113-L115 WeakPolarHBondContact OG-CB 3.4Å; S113-L115 WeakPolarHBondContact OG-CG 3.46Å; S113-L115 PolarHBondContact OG-N 2.74Å; S113-N116 PolarHBondContact O-N 3.34Å
114F41.3Very low52.1Low123 Ų12390 Ų9054%0.53947%0.474SS..THydrogen-bonded Turntrans-47.7-18.4164.7-72.1-89.9000112Y17 R112 S117Y17-F114 HydrophobicContact CD1-CE2 4.27Å; Y17-F114 HydrophobicContact CE1-CD2 4.37Å; Y17-F114 AromaticContact CE1-CE2 3.43Å; Y17-F114 HydrophobicContact CE1-CE2 3.43Å; Y17-F114 VanDerWaalsContact CE1-CE2 3.43Å; Y17-F114 AromaticContact CE1-CZ 3.95Å; Y17-F114 HydrophobicContact CE1-CZ 3.95Å; R112-F114 PolarHBondContact O-N 3.16Å; F114-S117 PolarHBondContact O-OG 2.8Å
115L38.1Very low50.1Low55 Ų5592.7 Ų92.729%0.28850%0.495SS..THydrogen-bonded Turntrans-83.3-27.8174.9-53.8172.8000114.1S113 S117 K323 L325S113-L115 PolarHBondContact O-N 3.44Å; S113-L115 WeakPolarHBondContact OG-CB 3.4Å; S113-L115 WeakPolarHBondContact OG-CG 3.46Å; S113-L115 PolarHBondContact OG-N 2.74Å; L115-S117 VanDerWaalsContact C-N 3.28Å; L115-S117 PolarHBondContact O-N 3.03Å; L115-K323 HydrophobicContact CD1-CB 4.3Å; L115-K323 WeakPolarHBondContact CD1-O 3.29Å; L115-L325 HydrophobicContact CB-CD2 4.37Å; L115-L325 HydrophobicContact CB-CG 4.31Å; L115-L325 WeakPolarHBondContact O-CD1 3.32Å; L115-L325 VanDerWaalsContact O-CD2 3.32Å; L115-L325 WeakPolarHBondContact O-CD2 3.31Å; L115-L325 WeakPolarHBondContact O-CG 3.12Å
116N34.5Very low48.6Very low111 Ų11196 Ų9659%0.59452%0.517SS*.THydrogen-bonded Turntrans-81.8-6.9178.5-76.4-1.4000113S113 G118S113-N116 PolarHBondContact O-N 3.34Å; N116-G118 PolarHBondContact O-N 3.33Å; N116-G118 VanDerWaalsContact O-N 3.13Å
117S32.4Very low47.7Very low82 Ų82100.2 Ų100.257%0.57354%0.535SS*.  trans-85.866.6169.8620000111F114 L115F114-S117 PolarHBondContact O-OG 2.8Å; L115-S117 VanDerWaalsContact C-N 3.28Å; L115-S117 PolarHBondContact O-N 3.03Å
118G31.5Very low47.4Very low66 Ų66100.6 Ų100.668%0.6854%0.54SS*.  trans-82.35.414800000111.9N116 E120N116-G118 PolarHBondContact O-N 3.33Å; N116-G118 VanDerWaalsContact O-N 3.13Å; G118-E120 PolarHBondContact O-N 3.4Å
119L33.3Very low47.8Very low124 Ų124103.1 Ų103.165%0.64956%0.555SS**  trans-87.993.7176.2-154.578.4000108.9N121L119-N121 HydrophobicContact CG-CB 4.36Å; L119-N121 PolarHBondContact O-N 3.48Å
120E35.4Very low49Very low194 Ų19498.3 Ų98.391%0.90754%0.537SS*.  trans-59.67.6171.6-67.1-172.4143.100114.2G118G118-E120 PolarHBondContact O-N 3.4Å
121N32.7Very low50.9Low139 Ų13996.6 Ų96.674%0.74353%0.53SS*.  trans-109.252.2-177.5-74.3-20.7000113.6L119L119-N121 HydrophobicContact CG-CB 4.36Å; L119-N121 PolarHBondContact O-N 3.48Å
122A43.4Very low53.1Low68 Ų68101.1 Ų101.156%0.56254%0.538SS*.  trans-11463.5166.800000110.5K124A122-K124 PolarHBondContact O-N 2.95Å
123E45Very low55.7Low195 Ų19594.6 Ų94.691%0.91151%0.514SS*.SBendtrans-59.5-6.9177.8-80.3-156.6147.400114.7
124K43.1Very low58.5Low188 Ų18892.9 Ų92.982%0.81750%0.501SS*.SBendtrans-139.4108.6164.3-65.9-177.9-177.6172.30108.6A122 P126A122-K124 PolarHBondContact O-N 2.95Å; K124-P126 VanDerWaalsContact O-CD 3.32Å; K124-P126 WeakPolarHBondContact O-CD 3.38Å
125S51.4Low61.2Low97 Ų9787 Ų8768%0.67848%0.476SS*.PPolyproline II helixtrans-51.1122.6161.653.30000107.8Q127S125-Q127 PolarHBondContact O-N 3.31Å
126P60.2Low64.1Low73 Ų7384.5 Ų84.547%0.47446%0.462SS..PPolyproline II helixtrans-54144.9178.4-23.528.8000111.1W109 K124 S128W109-P126 HydrophobicContact CE3-CG 4.45Å; W109-P126 HydrophobicContact CH2-CB 3.55Å; W109-P126 HydrophobicContact CH2-CG 3.5Å; W109-P126 HydrophobicContact CZ3-CB 3.56Å; W109-P126 HydrophobicContact CZ3-CG 3.34Å; K124-P126 VanDerWaalsContact O-CD 3.32Å; K124-P126 WeakPolarHBondContact O-CD 3.38Å; P126-S128 PolarHBondContact O-N 2.91Å
127Q67.9Low67.2Low160 Ų16079.2 Ų79.275%0.74843%0.434SS*.PPolyproline II helixtrans-62125.6179.2-17369.916.400109.5S125 T129S125-Q127 PolarHBondContact O-N 3.31Å; Q127-T129 PolarHBondContact O-N 2.89Å
128S78.4Confident70.3Confident30 Ų3076 Ų7621%0.2141%0.41CS..PPolyproline II helixtrans-52.7133.3174.8171.40000112R95 D107 P126 I130R95-S128 WeakPolarHBondContact CD-OG 3.38Å; R95-S128 PolarHBondContact NH1-O 2.88Å; D107-S128 VanDerWaalsContact OD2-CA 3.3Å; D107-S128 WeakPolarHBondContact OD2-CA 3.32Å; D107-S128 WeakPolarHBondContact OD2-CB 3.29Å; D107-S128 PolarHBondContact OD2-OG 2.71Å; P126-S128 PolarHBondContact O-N 2.91Å; S128-I130 PolarHBondContact OG-N 2.79Å
129T87Confident73.5Confident62 Ų6272.9 Ų72.938%0.3838%0.378SS..  trans-88.9-17174.453.20000112.5D107 Q127 S131 N182 C258D107-T129 PolarHBondContact OD1-N 3.07Å; D107-T129 PolarHBondContact OD1-OG1 3.06Å; D107-T129 VanDerWaalsContact OD1-OG1 3.11Å; Q127-T129 PolarHBondContact O-N 2.89Å; T129-S131 PolarHBondContact O-N 3.42Å; T129-N182 PolarHBondContact O-ND2 2.91Å; T129-C258 CarbonylContact C-O 3.52Å; T129-C258 WeakPolarHBondContact CB-O 3.38Å; T129-C258 VanDerWaalsContact OG1-C 3.3Å; T129-C258 PolarHBondContact OG1-O 3.27Å
130I91.2Very high76.6Confident0 Ų069.2 Ų69.20%036%0.358CS..SBendtrans-67.8129.9178.2-59.7174.7000109.9R95 V105 M106 S128 A134 L257 C258 A260R95-I130 HydrophobicContact CB-CB 4.37Å; R95-I130 HydrophobicContact CB-CG2 4.22Å; R95-I130 WeakPolarHBondContact CD-O 3.1Å; R95-I130 WeakPolarHBondContact CG-O 3.44Å; R95-I130 VanDerWaalsContact CZ-O 3.28Å; R95-I130 PolarHBondContact NE-O 3.17Å; R95-I130 PolarHBondContact NH1-O 2.78Å; V105-I130 HydrophobicContact CG1-CD1 4.04Å; M106-I130 VanDerWaalsContact C-CD1 3.47Å; S128-I130 PolarHBondContact OG-N 2.79Å; I130-A134 HydrophobicContact CG2-CB 4.27Å; I130-L257 HydrophobicContact CG1-CB 4.43Å; I130-L257 HydrophobicContact CG2-CB 4.15Å; I130-C258 WeakPolarHBondContact CA-O 3.33Å; I130-C258 WeakPolarHBondContact CG1-O 3.33Å; I130-C258 PolarHBondContact N-O 3.05Å; I130-A260 HydrophobicContact CD1-CB 3.67Å
131S93.5Very high79.5Confident24 Ų2461.6 Ų61.617%0.16832%0.321CS..  trans-61.4146.6176.6-730000112.8R95 T129 Y133R95-S131 PolarHBondContact N-O 3.18Å; R95-S131 VanDerWaalsContact N-O 3.07Å; T129-S131 PolarHBondContact O-N 3.42Å; S131-Y133 PolarHBondContact O-N 2.93Å
132R94.3Very high82.5Confident124 Ų12461.2 Ų61.247%0.46832%0.315SS..THydrogen-bonded Turntrans-55.5-41.3176.7-73.8-163.4-64.7144.5-0.2112.7G94 R95 S96 E98G94-R132 WeakPolarHBondContact CA-O 3.23Å; R95-R132 HydrophobicContact CG-CB 4.46Å; R95-R132 HydrophobicContact CG-CG 4.13Å; R95-R132 PolarHBondContact N-O 2.99Å; S96-R132 WeakPolarHBondContact CB-O 3.42Å; S96-R132 PolarHBondContact N-O 3.27Å; S96-R132 VanDerWaalsContact N-O 3.13Å; E98-R132 IonicContact OE1-NH1 3.08Å
133Y96.7Very high84.9Confident35 Ų3562.1 Ų62.114%0.13731%0.314CS..THydrogen-bonded Turntrans-126.980.9175.7-37.1-73.6000106.4E98 Q100 I101 S131 A152 G153 D155E98-Y133 PolarHBondContact OE1-OH 3.41Å; E98-Y133 WeakPolarHBondContact OE2-CE1 3.14Å; E98-Y133 PolarHBondContact OE2-OH 3.32Å; Q100-Y133 VanDerWaalsContact NE2-CE1 3.27Å; I101-Y133 HydrophobicContact CD1-CD1 3.8Å; I101-Y133 HydrophobicContact CG1-CD1 3.99Å; I101-Y133 HydrophobicContact CG1-CE1 4.5Å; S131-Y133 PolarHBondContact O-N 2.93Å; Y133-A152 WeakPolarHBondContact O-CA 3.41Å; Y133-G153 VanDerWaalsContact CB-C 3.49Å; Y133-G153 WeakPolarHBondContact CB-O 3.23Å; Y133-G153 PolarHBondContact O-N 3.41Å; Y133-D155 HydrophobicContact CD2-CB 4.26Å; Y133-D155 HydrophobicContact CE1-CB 4.21Å; Y133-D155 HydrophobicContact CE2-CB 3.6Å
134A97.1Very high87.3Confident0 Ų057.5 Ų57.50%030%0.302CS..  trans-74-51.9-164.700000112.8I93 I130 A152 I184 L257I93-A134 WeakPolarHBondContact O-CA 3.38Å; I93-A134 WeakPolarHBondContact O-CB 3.48Å; I93-A134 PolarHBondContact O-N 3.47Å; I130-A134 HydrophobicContact CG2-CB 4.27Å; A134-A152 VanDerWaalsContact O-CA 3.27Å; A134-A152 WeakPolarHBondContact O-CA 3.43Å; A134-A152 PolarHBondContact O-N 2.85Å; A134-I184 HydrophobicContact CB-CD1 3.96Å; A134-I184 VanDerWaalsContact O-CD1 3.24Å; A134-I184 WeakPolarHBondContact O-CD1 3.31Å; A134-I184 VanDerWaalsContact O-CG1 3.28Å; A134-I184 WeakPolarHBondContact O-CG1 3.13Å; A134-L257 HydrophobicContact CB-CD2 4.25Å
135C98.6Very high89.7Confident0 Ų051.3 Ų51.30%027%0.273CS..EExtended strand (participates in β ladder)trans-152.1171.917964.40000111I93 V149 Y150 I184I93-C135 PolarHBondContact N-O 2.86Å; I93-C135 PolarHBondContact O-N 3.49Å; I93-C135 VanDerWaalsContact O-N 3.12Å; C135-V149 HydrophobicContact CB-CG2 4.26Å; C135-Y150 VanDerWaalsContact CA-O 3.28Å; C135-Y150 WeakPolarHBondContact CA-O 3.03Å; C135-Y150 WeakPolarHBondContact CB-O 3.3Å; C135-I184 HydrophobicContact CB-CD1 4.15Å; C135-I184 HydrophobicContact CB-CG1 4.08Å; C135-I184 HydrophobicContact CB-CG2 4.18Å
136R98.4Very high91.9Very high2 Ų249.4 Ų49.41%0.00826%0.255CS..EExtended strand (participates in β ladder)trans-132147171.162.7-169.5-175.8-75.4-2.5109.7M90 F91 Q92 Y150 A151 A152 V222M90-R136 HydrophobicContact CG-CB 4.42Å; F91-R136 CarbonylContact O-C 3.52Å; F91-R136 VanDerWaalsContact O-CA 3.26Å; F91-R136 WeakPolarHBondContact O-CA 3.43Å; Q92-R136 HydrophobicContact CG-CB 4.49Å; R136-Y150 HydrophobicContact CG-CD2 4.39Å; R136-Y150 HydrophobicContact CG-CG 4.42Å; R136-Y150 VanDerWaalsContact CZ-CB 3.46Å; R136-Y150 PolarHBondContact N-O 3.09Å; R136-Y150 PolarHBondContact O-N 3.46Å; R136-A151 PolarHBondContact NH1-O 2.87Å; R136-A152 PolarHBondContact NH1-O 3.45Å; R136-V222 PolarHBondContact NH2-O 2.87Å
137I98.8Very high93.7Very high0 Ų046 Ų460%023%0.233CC..EExtended strand (participates in β ladder)trans-116.8125.2174.3-60.9175.3000107.7L12 M90 F91 I93 V139 A147 R148 V149 L249 I255L12-I137 HydrophobicContact CD1-CD1 3.89Å; L12-I137 HydrophobicContact CD2-CD1 4.3Å; M90-I137 CarbonylContact C-O 3.54Å; M90-I137 WeakPolarHBondContact CA-O 3.48Å; F91-I137 PolarHBondContact N-O 2.89Å; F91-I137 PolarHBondContact O-N 3.5Å; I93-I137 HydrophobicContact CD1-CD1 3.69Å; I93-I137 HydrophobicContact CD1-CG1 4.16Å; I137-V139 HydrophobicContact CG2-CG2 3.81Å; I137-A147 HydrophobicContact CG2-CB 4.01Å; I137-R148 CarbonylContact C-O 3.53Å; I137-R148 VanDerWaalsContact CA-O 3.24Å; I137-R148 WeakPolarHBondContact CA-O 3.49Å; I137-V149 HydrophobicContact CG1-CB 4.44Å; I137-V149 HydrophobicContact CG1-CG2 4.39Å; I137-L249 HydrophobicContact CD1-CD1 3.79Å; I137-L249 HydrophobicContact CG1-CD1 4.28Å; I137-L249 HydrophobicContact CG2-CD1 4.21Å; I137-I255 HydrophobicContact CD1-CD1 4.38Å
138L98.6Very high95.2Very high15 Ų1541.3 Ų41.38%0.07921%0.209CC..EExtended strand (participates in β ladder)trans-101.7123.7169.7-63.8-180000108.7I43 D89 M90 A147 R148 Y150I43-L138 HydrophobicContact CG1-CD1 4.39Å; I43-L138 HydrophobicContact CG1-CD2 4.19Å; D89-L138 CarbonylContact O-C 3.55Å; D89-L138 WeakPolarHBondContact O-CA 3.18Å; M90-L138 HydrophobicContact CB-CD2 3.55Å; M90-L138 HydrophobicContact CG-CD2 3.7Å; M90-L138 HydrophobicContact SD-CD2 4.3Å; L138-A147 CarbonylContact O-C 3.5Å; L138-A147 WeakPolarHBondContact O-CA 3.41Å; L138-R148 PolarHBondContact N-O 3.21Å; L138-R148 PolarHBondContact O-N 3.28Å; L138-Y150 HydrophobicContact CB-CE2 4.05Å; L138-Y150 HydrophobicContact CD1-CD2 4.34Å; L138-Y150 HydrophobicContact CD1-CE2 3.7Å; L138-Y150 HydrophobicContact CG-CD2 4.26Å; L138-Y150 HydrophobicContact CG-CE2 3.87Å
139V98.6Very high96.2Very high0 Ų039.9 Ų39.90%020%0.199CC..EExtended strand (participates in β ladder)trans-113.7128.4178.7-166.60000109.5Y9 T88 D89 F91 I137 L146 A147Y9-V139 HydrophobicContact CD1-CG1 4.02Å; Y9-V139 HydrophobicContact CD2-CB 3.85Å; Y9-V139 HydrophobicContact CD2-CG1 3.59Å; Y9-V139 HydrophobicContact CD2-CG2 4.17Å; Y9-V139 HydrophobicContact CE1-CG1 4.38Å; Y9-V139 HydrophobicContact CE2-CB 4.02Å; Y9-V139 HydrophobicContact CE2-CG1 3.97Å; Y9-V139 HydrophobicContact CG-CB 4.37Å; Y9-V139 HydrophobicContact CG-CG1 3.6Å; T88-V139 CarbonylContact C-O 3.56Å; T88-V139 WeakPolarHBondContact CA-O 2.97Å; T88-V139 WeakPolarHBondContact CB-O 3.33Å; D89-V139 PolarHBondContact N-O 2.98Å; D89-V139 PolarHBondContact O-N 2.98Å; F91-V139 HydrophobicContact CD2-CG2 4.07Å; F91-V139 HydrophobicContact CE2-CB 4.47Å; F91-V139 HydrophobicContact CE2-CG2 3.9Å; I137-V139 HydrophobicContact CG2-CG2 3.81Å; V139-L146 WeakPolarHBondContact CA-O 3.23Å; V139-A147 HydrophobicContact CG1-CB 4.25Å; V139-A147 HydrophobicContact CG2-CB 3.87Å
140E98.2Very high96.7Very high48 Ų4838.8 Ų38.822%0.22419%0.188CC..EExtended strand (participates in β ladder)trans-61137.2172.1-70.4171.8-169.100110.4T88 E142 Y145 L146 R148T88-E140 HydrophobicContact CG2-CG 4.29Å; E140-E142 VanDerWaalsContact C-N 3.33Å; E140-Y145 WeakPolarHBondContact O-CD1 3.31Å; E140-L146 HydrophobicContact CG-CB 4.27Å; E140-L146 PolarHBondContact N-O 3.38Å; E140-L146 WeakPolarHBondContact OE2-CG 3.48Å; E140-R148 IonicContact OE1-CZ 3.71Å; E140-R148 VanDerWaalsContact OE1-CZ 3.31Å; E140-R148 IonicContact OE1-NH1 3.25Å; E140-R148 PolarHBondContact OE1-NH1 2.99Å; E140-R148 IonicContact OE1-NH2 3.06Å; E140-R148 PolarHBondContact OE1-NH2 3.03Å
141R97.1Very high97.1Very high34 Ų3438.8 Ų38.813%0.12819%0.188CC..SBendtrans-82.5-12.8-176.2-71.6176.162.183.44.4114.1Y9 K36 R37 E86 K87 D89 Y145Y9-R141 WeakPolarHBondContact OH-CA 3.5Å; K36-R141 WeakPolarHBondContact CE-O 3.32Å; K36-R141 PolarHBondContact NZ-O 2.83Å; R37-R141 PolarHBondContact O-NH1 3.09Å; R37-R141 PolarHBondContact O-NH2 3.42Å; E86-R141 WeakPolarHBondContact O-CD 3.47Å; K87-R141 WeakPolarHBondContact O-CB 3.16Å; K87-R141 PolarHBondContact O-N 3.28Å; D89-R141 VanDerWaalsContact CG-NH1 3.29Å; D89-R141 IonicContact OD1-CZ 3.42Å; D89-R141 IonicContact OD1-NH1 3.73Å; D89-R141 PolarHBondContact OD1-NH1 3.39Å; D89-R141 IonicContact OD2-NH1 3.96Å; D89-R141 PolarHBondContact OD2-NH1 3.31Å; D89-R141 VanDerWaalsContact OD2-NH1 3.08Å; R141-Y145 VanDerWaalsContact O-CE1 3.3Å; R141-Y145 WeakPolarHBondContact O-CE1 3.47Å
142E95.6Very high97.3Very high131 Ų13138 Ų3861%0.61218%0.182SC*.SBendtrans-111.8153.2176.3-63.3-53.8141.700110.3E140 Y145E140-E142 VanDerWaalsContact C-N 3.33Å; E142-Y145 VanDerWaalsContact O-CD1 3.28Å; E142-Y145 WeakPolarHBondContact O-CD1 3.4Å; E142-Y145 PolarHBondContact O-N 3.44Å
143P93.5Very high97.4Very high86 Ų8632.1 Ų32.156%0.55816%0.161SC*.THydrogen-bonded Turntrans-52.2139.9173.7-2532.9000111.3Y145P143-Y145 HydrophobicContact CB-CE2 4.47Å; P143-Y145 WeakPolarHBondContact CD-OH 3.19Å; P143-Y145 HydrophobicContact CG-CE1 4.08Å; P143-Y145 HydrophobicContact CG-CE2 4.05Å; P143-Y145 WeakPolarHBondContact CG-OH 3.26Å; P143-Y145 VanDerWaalsContact N-CE1 3.3Å
144P94Very high97.4Very high99 Ų9930.5 Ų30.564%0.64316%0.155SC*.THydrogen-bonded Turncis-91.521.91335.9-33.9000114.9L146P144-L146 HydrophobicContact CG-CD2 3.85Å; P144-L146 HydrophobicContact CG-CG 3.94Å; P144-L146 PolarHBondContact O-N 2.92Å
145Y95.3Very high97.3Very high57 Ų5732.5 Ų32.522%0.22417%0.165CC..  trans58.246.5177.1-50.5-53.1000113.7E7 Y9 E140 R141 E142 P143 A147E7-Y145 PolarHBondContact OE1-OH 2.89Å; E7-Y145 PolarHBondContact OE2-OH 3.17Å; Y9-Y145 AromaticContact CD1-CD1 3.91Å; Y9-Y145 HydrophobicContact CD1-CD1 3.91Å; Y9-Y145 HydrophobicContact CD1-CD2 4.43Å; Y9-Y145 AromaticContact CD1-CG 3.83Å; Y9-Y145 HydrophobicContact CD1-CG 3.83Å; Y9-Y145 AromaticContact CE1-CD1 3.58Å; Y9-Y145 HydrophobicContact CE1-CD1 3.58Å; Y9-Y145 HydrophobicContact CE1-CE1 4.04Å; Y9-Y145 HydrophobicContact CE1-CG 4.01Å; E140-Y145 WeakPolarHBondContact O-CD1 3.31Å; R141-Y145 VanDerWaalsContact O-CE1 3.3Å; R141-Y145 WeakPolarHBondContact O-CE1 3.47Å; E142-Y145 VanDerWaalsContact O-CD1 3.28Å; E142-Y145 WeakPolarHBondContact O-CD1 3.4Å; E142-Y145 PolarHBondContact O-N 3.44Å; P143-Y145 HydrophobicContact CB-CE2 4.47Å; P143-Y145 WeakPolarHBondContact CD-OH 3.19Å; P143-Y145 HydrophobicContact CG-CE1 4.08Å; P143-Y145 HydrophobicContact CG-CE2 4.05Å; P143-Y145 WeakPolarHBondContact CG-OH 3.26Å; P143-Y145 VanDerWaalsContact N-CE1 3.3Å; Y145-A147 PolarHBondContact O-N 2.74Å; Y145-A147 VanDerWaalsContact O-N 3.15Å
146L97.2Very high97.1Very high57 Ų5736.4 Ų36.430%0.29819%0.193SC..  trans-60.8120.1-179.6-60.3-177000110.8V139 E140 P144 V248V139-L146 WeakPolarHBondContact CA-O 3.23Å; E140-L146 HydrophobicContact CG-CB 4.27Å; E140-L146 PolarHBondContact N-O 3.38Å; E140-L146 WeakPolarHBondContact OE2-CG 3.48Å; P144-L146 HydrophobicContact CG-CD2 3.85Å; P144-L146 HydrophobicContact CG-CG 3.94Å; P144-L146 PolarHBondContact O-N 2.92Å; L146-V248 HydrophobicContact CB-CG1 4.28Å; L146-V248 HydrophobicContact CD2-CG1 4Å
147A98.5Very high96.8Very high1 Ų140.2 Ų40.21%0.00822%0.219CC..EExtended strand (participates in β ladder)trans-97.4121.317500000109.9I137 L138 V139 Y145 V248 L249I137-A147 HydrophobicContact CG2-CB 4.01Å; L138-A147 CarbonylContact O-C 3.5Å; L138-A147 WeakPolarHBondContact O-CA 3.41Å; V139-A147 HydrophobicContact CG1-CB 4.25Å; V139-A147 HydrophobicContact CG2-CB 3.87Å; Y145-A147 PolarHBondContact O-N 2.74Å; Y145-A147 VanDerWaalsContact O-N 3.15Å; A147-V248 CarbonylContact O-C 3.58Å; A147-V248 WeakPolarHBondContact O-CA 3.27Å; A147-L249 HydrophobicContact CB-CB 4.27Å; A147-L249 HydrophobicContact CB-CD1 4.22Å; A147-L249 PolarHBondContact O-N 3.43Å
148R98.6Very high96.6Very high62 Ų6243.3 Ų43.323%0.23423%0.232CC..EExtended strand (participates in β ladder)trans-112.6131.7178.6-71.1-176.8-169.382.51.1111.1I137 L138 E140 Y150 N247 V248I137-R148 CarbonylContact C-O 3.53Å; I137-R148 VanDerWaalsContact CA-O 3.24Å; I137-R148 WeakPolarHBondContact CA-O 3.49Å; L138-R148 PolarHBondContact N-O 3.21Å; L138-R148 PolarHBondContact O-N 3.28Å; E140-R148 IonicContact OE1-CZ 3.71Å; E140-R148 VanDerWaalsContact OE1-CZ 3.31Å; E140-R148 IonicContact OE1-NH1 3.25Å; E140-R148 PolarHBondContact OE1-NH1 2.99Å; E140-R148 IonicContact OE1-NH2 3.06Å; E140-R148 PolarHBondContact OE1-NH2 3.03Å; R148-Y150 HydrophobicContact CB-CE2 3.6Å; R148-N247 WeakPolarHBondContact CA-O 3.08Å; R148-V248 HydrophobicContact CG-CG2 3.83Å
149V98.7Very high96.4Very high0 Ų044.8 Ų44.80%024%0.24CC..EExtended strand (participates in β ladder)trans-95.8141.4176.464.10000111.5C135 I137 I186 V220 N247 L249C135-V149 HydrophobicContact CB-CG2 4.26Å; I137-V149 HydrophobicContact CG1-CB 4.44Å; I137-V149 HydrophobicContact CG1-CG2 4.39Å; V149-I186 HydrophobicContact CG1-CD1 4.3Å; V149-I186 HydrophobicContact CG1-CG2 3.92Å; V149-V220 HydrophobicContact CG1-CG1 4.36Å; V149-V220 HydrophobicContact CG1-CG2 4.13Å; V149-V220 WeakPolarHBondContact O-CG1 3.39Å; V149-N247 HydrophobicContact CG1-CB 4.29Å; V149-N247 PolarHBondContact N-O 3.43Å; V149-N247 WeakPolarHBondContact O-CB 3.27Å; V149-N247 PolarHBondContact O-ND2 3.36Å; V149-L249 HydrophobicContact CB-CD2 4.03Å; V149-L249 HydrophobicContact CB-CG 4.38Å; V149-L249 HydrophobicContact CG1-CD2 3.78Å; V149-L249 HydrophobicContact CG1-CG 4.49Å
150Y98.8Very high96.3Very high39 Ų3945.2 Ų45.215%0.15324%0.242CC..EExtended strand (participates in β ladder)trans-133.3142.5176.1-57.7-100.5000109.2C135 R136 L138 R148 D223C135-Y150 VanDerWaalsContact CA-O 3.28Å; C135-Y150 WeakPolarHBondContact CA-O 3.03Å; C135-Y150 WeakPolarHBondContact CB-O 3.3Å; R136-Y150 HydrophobicContact CG-CD2 4.39Å; R136-Y150 HydrophobicContact CG-CG 4.42Å; R136-Y150 VanDerWaalsContact CZ-CB 3.46Å; R136-Y150 PolarHBondContact N-O 3.09Å; R136-Y150 PolarHBondContact O-N 3.46Å; L138-Y150 HydrophobicContact CB-CE2 4.05Å; L138-Y150 HydrophobicContact CD1-CD2 4.34Å; L138-Y150 HydrophobicContact CD1-CE2 3.7Å; L138-Y150 HydrophobicContact CG-CD2 4.26Å; L138-Y150 HydrophobicContact CG-CE2 3.87Å; R148-Y150 HydrophobicContact CB-CE2 3.6Å; Y150-D223 WeakPolarHBondContact CE1-O 3.5Å
151A98.4Very high96Very high0 Ų049.3 Ų49.30%026%0.26CS..EExtended strand (participates in β ladder)trans-73148.8175.200000111.6R136 T180 I184 V220 S221 V222R136-A151 PolarHBondContact NH1-O 2.87Å; A151-T180 HydrophobicContact CB-CG2 3.97Å; A151-I184 HydrophobicContact CB-CB 4.15Å; A151-I184 HydrophobicContact CB-CG1 3.89Å; A151-V220 VanDerWaalsContact CB-O 3.25Å; A151-V220 WeakPolarHBondContact CB-O 3.34Å; A151-S221 WeakPolarHBondContact CB-O 3.18Å; A151-S221 PolarHBondContact N-O 2.86Å; A151-V222 HydrophobicContact CB-CG2 4.5Å; A151-V222 WeakPolarHBondContact O-CA 3.38Å
152A97.7Very high95.8Very high7 Ų748.1 Ų48.16%0.05826%0.256CS..  trans67.7139.4-171.500000115.2Y133 A134 R136 I160 T180 V222Y133-A152 WeakPolarHBondContact O-CA 3.41Å; A134-A152 VanDerWaalsContact O-CA 3.27Å; A134-A152 WeakPolarHBondContact O-CA 3.43Å; A134-A152 PolarHBondContact O-N 2.85Å; R136-A152 PolarHBondContact NH1-O 3.45Å; A152-I160 HydrophobicContact CB-CD1 3.9Å; A152-I160 HydrophobicContact CB-CG1 4.07Å; A152-I160 HydrophobicContact CB-CG2 3.71Å; A152-T180 HydrophobicContact CB-CG2 3.73Å; A152-V222 HydrophobicContact CB-CG2 4.32Å
153G97.3Very high95.6Very high2 Ų242.8 Ų42.82%0.02124%0.236CC..  trans-104.7162.9162.100000110.7Y133 I160Y133-G153 VanDerWaalsContact CB-C 3.49Å; Y133-G153 WeakPolarHBondContact CB-O 3.23Å; Y133-G153 PolarHBondContact O-N 3.41Å; G153-I160 VanDerWaalsContact O-CG1 3.3Å; G153-I160 WeakPolarHBondContact O-CG1 2.76Å
154F97.1Very high95.2Very high1 Ų143.3 Ų43.30%0.00423%0.231CC..  trans-79.8143.2174.9-59.1-85000111.7I43 H66 S67 V68 M90 Q100 K158 N159 I160I43-F154 HydrophobicContact CD1-CD2 4.44Å; I43-F154 HydrophobicContact CD1-CE2 3.3Å; I43-F154 HydrophobicContact CD1-CZ 3.5Å; I43-F154 VanDerWaalsContact CD1-CZ 3.5Å; H66-F154 HydrophobicContact CB-CD1 4Å; H66-F154 HydrophobicContact CB-CE1 3.68Å; H66-F154 HydrophobicContact CB-CE2 4.32Å; H66-F154 HydrophobicContact CB-CG 4.45Å; H66-F154 HydrophobicContact CB-CZ 3.85Å; H66-F154 AromaticContact CD2-CD1 3.96Å; H66-F154 AromaticContact CD2-CD2 3.72Å; H66-F154 AromaticContact CD2-CG 3.61Å; S67-F154 WeakPolarHBondContact O-CE1 3.31Å; V68-F154 HydrophobicContact CG2-CE1 4.18Å; V68-F154 HydrophobicContact CG2-CZ 4.49Å; M90-F154 HydrophobicContact CE-CD2 4.4Å; M90-F154 HydrophobicContact SD-CD2 4.19Å; M90-F154 HydrophobicContact SD-CE2 4.1Å; Q100-F154 WeakPolarHBondContact CG-O 3.17Å; F154-K158 VanDerWaalsContact CD1-O 3.22Å; F154-K158 WeakPolarHBondContact CD1-O 3.25Å; F154-N159 WeakPolarHBondContact CA-O 3.43Å; F154-I160 HydrophobicContact CD1-CB 4.45Å; F154-I160 HydrophobicContact CD1-CD1 3.81Å; F154-I160 HydrophobicContact CD1-CG1 3.63Å; F154-I160 HydrophobicContact CD2-CD1 4.25Å; F154-I160 HydrophobicContact CE1-CB 4.5Å; F154-I160 HydrophobicContact CE1-CD1 3.58Å; F154-I160 HydrophobicContact CE1-CG1 3.83Å; F154-I160 HydrophobicContact CE2-CD1 4.02Å; F154-I160 HydrophobicContact CG-CD1 4.14Å; F154-I160 HydrophobicContact CG-CG1 4.07Å; F154-I160 HydrophobicContact CZ-CD1 3.7Å; F154-I160 HydrophobicContact CZ-CG1 4.43Å
155D95Very high94.8Very high41 Ų4147.8 Ų47.822%0.21924%0.24CC..  trans-73.7-178.9171.369.813.2000112.6Y133 C157 K158 N159Y133-D155 HydrophobicContact CD2-CB 4.26Å; Y133-D155 HydrophobicContact CE1-CB 4.21Å; Y133-D155 HydrophobicContact CE2-CB 3.6Å; D155-C157 PolarHBondContact O-N 2.83Å; D155-C157 VanDerWaalsContact O-N 3.09Å; D155-C157 VanDerWaalsContact OD1-C 3.23Å; D155-C157 VanDerWaalsContact OD1-CA 3.23Å; D155-C157 WeakPolarHBondContact OD1-CA 3.45Å; D155-C157 VanDerWaalsContact OD1-CB 3.28Å; D155-C157 WeakPolarHBondContact OD1-CB 3.43Å; D155-C157 PolarHBondContact OD1-N 3.04Å; D155-K158 PolarHBondContact O-N 2.86Å; D155-K158 PolarHBondContact OD1-N 3.32Å; D155-K158 VanDerWaalsContact OD1-N 3.09Å; D155-N159 PolarHBondContact N-O 3Å; D155-N159 PolarHBondContact OD1-N 3.45Å
156S92.7Very high94.6Very high83 Ų8345.9 Ų45.958%0.5824%0.236SC*.THydrogen-bonded Turntrans-62.4-16.1178.4610000113.6
157C92.4Very high94.5Very high82 Ų8243.9 Ų43.955%0.55423%0.226SC*.THydrogen-bonded Turntrans-96.48.9176.3-64.30000112.3D155 N159D155-C157 PolarHBondContact O-N 2.83Å; D155-C157 VanDerWaalsContact O-N 3.09Å; D155-C157 VanDerWaalsContact OD1-C 3.23Å; D155-C157 VanDerWaalsContact OD1-CA 3.23Å; D155-C157 WeakPolarHBondContact OD1-CA 3.45Å; D155-C157 VanDerWaalsContact OD1-CB 3.28Å; D155-C157 WeakPolarHBondContact OD1-CB 3.43Å; D155-C157 PolarHBondContact OD1-N 3.04Å; C157-N159 VanDerWaalsContact C-N 3.31Å; C157-N159 WeakPolarHBondContact CB-ND2 3.39Å; C157-N159 PolarHBondContact O-ND2 2.95Å
158K94.6Very high94.3Very high65 Ų6545.6 Ų45.628%0.28323%0.234SC..SBendtrans6429.7-177.3-56.4179.5177.4168.40114R63 M64 H66 S67 F154 D155R63-K158 PolarHBondContact O-NZ 2.72Å; R63-K158 VanDerWaalsContact O-NZ 3.16Å; M64-K158 PolarHBondContact O-NZ 3.26Å; H66-K158 CarbonylContact C-O 3.53Å; H66-K158 WeakPolarHBondContact CA-O 3.42Å; H66-K158 HydrophobicContact CB-CB 4.42Å; S67-K158 PolarHBondContact N-O 3.09Å; F154-K158 VanDerWaalsContact CD1-O 3.22Å; F154-K158 WeakPolarHBondContact CD1-O 3.25Å; D155-K158 PolarHBondContact O-N 2.86Å; D155-K158 PolarHBondContact OD1-N 3.32Å; D155-K158 VanDerWaalsContact OD1-N 3.09Å
159N94.4Very high94.2Very high46 Ų4643.7 Ų43.725%0.24623%0.227CC..EExtended strand (participates in β ladder)trans-115.8144.2-177-58.5-46.3000112.5S67 F154 D155 C157S67-N159 CarbonylContact O-C 3.51Å; S67-N159 WeakPolarHBondContact O-CA 3.45Å; S67-N159 PolarHBondContact OG-OD1 2.75Å; F154-N159 WeakPolarHBondContact CA-O 3.43Å; D155-N159 PolarHBondContact N-O 3Å; D155-N159 PolarHBondContact OD1-N 3.45Å; C157-N159 VanDerWaalsContact C-N 3.31Å; C157-N159 WeakPolarHBondContact CB-ND2 3.39Å; C157-N159 PolarHBondContact O-ND2 2.95Å
160I96.1Very high93.9Very high8 Ų850.3 Ų50.34%0.04125%0.252CS..EExtended strand (participates in β ladder)trans-110.6128.2160.3-69.5165.8000107.1S67 V68 M69 A152 G153 F154 L162 V222S67-I160 PolarHBondContact O-N 3.23Å; V68-I160 WeakPolarHBondContact CA-O 3.4Å; V68-I160 HydrophobicContact CB-CB 4.42Å; V68-I160 HydrophobicContact CG1-CB 4.16Å; V68-I160 HydrophobicContact CG1-CG2 4.01Å; V68-I160 HydrophobicContact CG2-CB 4.1Å; V68-I160 HydrophobicContact CG2-CD1 4.06Å; M69-I160 PolarHBondContact N-O 2.96Å; A152-I160 HydrophobicContact CB-CD1 3.9Å; A152-I160 HydrophobicContact CB-CG1 4.07Å; A152-I160 HydrophobicContact CB-CG2 3.71Å; G153-I160 VanDerWaalsContact O-CG1 3.3Å; G153-I160 WeakPolarHBondContact O-CG1 2.76Å; F154-I160 HydrophobicContact CD1-CB 4.45Å; F154-I160 HydrophobicContact CD1-CD1 3.81Å; F154-I160 HydrophobicContact CD1-CG1 3.63Å; F154-I160 HydrophobicContact CD2-CD1 4.25Å; F154-I160 HydrophobicContact CE1-CB 4.5Å; F154-I160 HydrophobicContact CE1-CD1 3.58Å; F154-I160 HydrophobicContact CE1-CG1 3.83Å; F154-I160 HydrophobicContact CE2-CD1 4.02Å; F154-I160 HydrophobicContact CG-CD1 4.14Å; F154-I160 HydrophobicContact CG-CG1 4.07Å; F154-I160 HydrophobicContact CZ-CD1 3.7Å; F154-I160 HydrophobicContact CZ-CG1 4.43Å; I160-L162 HydrophobicContact CG2-CD1 3.69Å; I160-V222 HydrophobicContact CG2-CG1 4.49Å
161F93.4Very high93.7Very high135 Ų13549.9 Ų49.959%0.59225%0.25SS*.EExtended strand (participates in β ladder)trans-116.3118.6-179.7179.7-100.1000111.8M69 T71M69-F161 HydrophobicContact CB-CD2 4.16Å; T71-F161 VanDerWaalsContact OG1-CE2 3.29Å; T71-F161 WeakPolarHBondContact OG1-CE2 3.38Å
162L93.4Very high93.3Very high8 Ų859 Ų594%0.04229%0.293CS..EExtended strand (participates in β ladder)trans-107.696.6170.1-70.695.8000109.2V68 M69 Y70 T71 I160 A166 V222V68-L162 HydrophobicContact CG1-CD1 3.79Å; M69-L162 PolarHBondContact O-N 3.23Å; Y70-L162 HydrophobicContact CD1-CB 4.07Å; Y70-L162 HydrophobicContact CD1-CD1 3.95Å; Y70-L162 HydrophobicContact CD1-CD2 4.2Å; Y70-L162 HydrophobicContact CD1-CG 4.3Å; Y70-L162 HydrophobicContact CE1-CD1 3.73Å; Y70-L162 HydrophobicContact CE1-CD2 4.02Å; Y70-L162 HydrophobicContact CE1-CG 4.33Å; T71-L162 PolarHBondContact N-O 3Å; I160-L162 HydrophobicContact CG2-CD1 3.69Å; L162-A166 HydrophobicContact CB-CB 3.93Å; L162-A166 HydrophobicContact CD2-CB 4.23Å; L162-A166 HydrophobicContact CG-CB 4.41Å; L162-V222 HydrophobicContact CD1-CG1 4.44Å; L162-V222 HydrophobicContact CD1-CG2 4.15Å; L162-V222 HydrophobicContact CD2-CG2 4.07Å
163G89.5Confident92.9Very high19 Ų1962 Ų6220%0.19631%0.314CS..  trans-66.1177.3179.900000113.9K165 A166 K168G163-K165 VanDerWaalsContact C-N 3.26Å; G163-K165 PolarHBondContact O-N 3.19Å; G163-K165 VanDerWaalsContact O-N 3.13Å; G163-A166 VanDerWaalsContact O-CB 3.32Å; G163-A166 WeakPolarHBondContact O-CB 3.44Å; G163-A166 PolarHBondContact O-N 2.82Å; G163-K168 PolarHBondContact O-NZ 3.01Å
164E85.6Confident92.6Very high97 Ų9769.6 Ų69.645%0.45335%0.347SS..THydrogen-bonded Turntrans-49.8-43.5-175.6-67.7-179.9-179.300113.4T71 R74 A166 K168T71-E164 HydrophobicContact CG2-CG 3.74Å; T71-E164 WeakPolarHBondContact O-CA 3.27Å; R74-E164 VanDerWaalsContact CA-OE1 3.27Å; R74-E164 WeakPolarHBondContact CA-OE1 3.2Å; R74-E164 WeakPolarHBondContact CG-OE1 3.48Å; R74-E164 PolarHBondContact N-OE1 3.36Å; E164-A166 VanDerWaalsContact C-N 3.34Å; E164-A166 PolarHBondContact O-N 2.65Å; E164-K168 PolarHBondContact O-NZ 2.5Å
165K86.9Confident92.4Very high193 Ų19372.8 Ų72.884%0.83936%0.362SS*.THydrogen-bonded Turntrans-79.7-9.3-177.7-62.6-175.5178.5-178.30114.8G163G163-K165 VanDerWaalsContact C-N 3.26Å; G163-K165 PolarHBondContact O-N 3.19Å; G163-K165 VanDerWaalsContact O-N 3.13Å
166A91Very high92.3Very high17 Ų1771.5 Ų71.514%0.1435%0.354CS..SBendtrans-71.1138.1177.700000110.2L162 G163 E164 K168L162-A166 HydrophobicContact CB-CB 3.93Å; L162-A166 HydrophobicContact CD2-CB 4.23Å; L162-A166 HydrophobicContact CG-CB 4.41Å; G163-A166 VanDerWaalsContact O-CB 3.32Å; G163-A166 WeakPolarHBondContact O-CB 3.44Å; G163-A166 PolarHBondContact O-N 2.82Å; E164-A166 VanDerWaalsContact C-N 3.34Å; E164-A166 PolarHBondContact O-N 2.65Å; A166-K168 PolarHBondContact O-N 3.39Å; A166-K168 PolarHBondContact O-NZ 3.11Å
167T94.6Very high92.5Very high15 Ų1567.5 Ų67.59%0.09233%0.327CS..  trans-63.6118.1173.7-510000109.4W169 G178 L179 S235 T236 R238T167-W169 HydrophobicContact CG2-CE3 4.27Å; T167-W169 HydrophobicContact CG2-CZ3 4.02Å; T167-G178 CarbonylContact O-C 3.58Å; T167-G178 WeakPolarHBondContact O-CA 3.23Å; T167-L179 HydrophobicContact CG2-CD1 4.2Å; T167-L179 PolarHBondContact O-N 2.92Å; T167-S235 PolarHBondContact OG1-O 2.88Å; T167-T236 VanDerWaalsContact CG2-O 3.22Å; T167-T236 WeakPolarHBondContact CG2-O 3.42Å; T167-T236 WeakPolarHBondContact OG1-CA 3.21Å; T167-R238 HydrophobicContact CG2-CB 4.11Å
168K94.9Very high92.7Very high37 Ų3763.6 Ų63.616%0.16130%0.3CS..EExtended strand (participates in β ladder)trans-153.6154.9-179.260.2-172.3171.2-82.40110.6Y70 T71 L72 G163 E164 A166 D177Y70-K168 HydrophobicContact CD1-CB 4.27Å; Y70-K168 HydrophobicContact CD1-CD 4.28Å; T71-K168 VanDerWaalsContact C-CE 3.49Å; T71-K168 WeakPolarHBondContact O-CE 3.42Å; T71-K168 PolarHBondContact O-NZ 3.34Å; L72-K168 HydrophobicContact CD2-CD 4.08Å; G163-K168 PolarHBondContact O-NZ 3.01Å; E164-K168 PolarHBondContact O-NZ 2.5Å; A166-K168 PolarHBondContact O-N 3.39Å; A166-K168 PolarHBondContact O-NZ 3.11Å; K168-D177 CarbonylContact C-O 3.58Å; K168-D177 WeakPolarHBondContact CA-O 3.26Å; K168-D177 WeakPolarHBondContact CB-O 3.37Å
169W95Very high92.8Very high23 Ų2360.6 Ų60.69%0.08729%0.287CS..EExtended strand (participates in β ladder)trans-155.4164.7-176.859.894.9000111.3T167 L176 D177 L179 Y227 R238T167-W169 HydrophobicContact CG2-CE3 4.27Å; T167-W169 HydrophobicContact CG2-CZ3 4.02Å; W169-L176 WeakPolarHBondContact O-CA 3.49Å; W169-L176 WeakPolarHBondContact O-CD2 3.36Å; W169-D177 HydrophobicContact CD2-CB 4.45Å; W169-D177 HydrophobicContact CH2-CB 4.43Å; W169-D177 HydrophobicContact CZ2-CB 3.73Å; W169-D177 PolarHBondContact N-O 2.78Å; W169-D177 PolarHBondContact O-N 2.6Å; W169-L179 HydrophobicContact CH2-CD1 4.41Å; W169-L179 HydrophobicContact CH2-CD2 3.89Å; W169-L179 HydrophobicContact CH2-CG 3.78Å; W169-L179 HydrophobicContact CZ3-CD1 4.31Å; W169-L179 HydrophobicContact CZ3-CD2 4.44Å; W169-L179 HydrophobicContact CZ3-CG 3.82Å; W169-Y227 HydrophobicContact CH2-CE2 4.05Å; W169-Y227 HydrophobicContact CZ2-CD2 4.44Å; W169-Y227 HydrophobicContact CZ2-CE1 4Å; W169-Y227 AromaticContact CZ2-CE2 3.57Å; W169-Y227 HydrophobicContact CZ2-CE2 3.57Å; W169-Y227 AromaticContact CZ2-CZ 3.33Å; W169-Y227 VanDerWaalsContact CZ2-OH 3.24Å; W169-Y227 WeakPolarHBondContact CZ2-OH 3.05Å; W169-Y227 PolarHBondContact NE1-OH 2.99Å; W169-R238 HydrophobicContact CE3-CG 4.47Å; W169-R238 HydrophobicContact CZ3-CB 4.16Å; W169-R238 HydrophobicContact CZ3-CG 4.48Å
170R94.1Very high92.8Very high138 Ų13859.2 Ų59.252%0.52128%0.281SS..EExtended strand (participates in β ladder)trans-90.8128.5167.6-173.4169.9-76.6125.6-3.1109.1F174 E175 L176R170-F174 WeakPolarHBondContact CG-O 3.46Å; R170-E175 CarbonylContact C-O 3.6Å; R170-E175 WeakPolarHBondContact CA-O 3.39Å; R170-L176 HydrophobicContact CB-CD2 3.95Å; R170-L176 HydrophobicContact CG-CD2 4.49Å
171K93.2Very high92.5Very high30 Ų3063.4 Ų63.413%0.1331%0.307CS..  trans-73.7168.3173.1-60.2-172.1-172.3-1660110.3S173 F174 E175 D177 D223 D225K171-S173 WeakPolarHBondContact CB-OG 3.33Å; K171-S173 PolarHBondContact O-N 3Å; K171-F174 WeakPolarHBondContact O-CA 3.44Å; K171-F174 PolarHBondContact O-N 2.92Å; K171-E175 PolarHBondContact N-O 2.88Å; K171-D177 WeakPolarHBondContact CE-OD2 3.2Å; K171-D177 HydrophobicContact CG-CB 4.38Å; K171-D177 IonicContact NZ-OD2 2.65Å; K171-D177 PolarHBondContact NZ-OD2 3.2Å; K171-D223 WeakPolarHBondContact CE-OD2 2.92Å; K171-D223 IonicContact NZ-OD2 3.74Å; K171-D223 PolarHBondContact NZ-OD2 3.09Å; K171-D225 WeakPolarHBondContact CE-OD2 3.25Å; K171-D225 VanDerWaalsContact NZ-CG 3.34Å; K171-D225 IonicContact NZ-OD1 2.92Å; K171-D225 IonicContact NZ-OD2 3.57Å; K171-D225 PolarHBondContact NZ-OD2 2.85Å
172E90.5Very high92.3Very high191 Ų19159.3 Ų59.389%0.89329%0.291SS*.THydrogen-bonded Turntrans-60.6-29.2170.3-64.8178.4-179.700112.2F174E172-F174 PolarHBondContact O-N 2.62Å; E172-F174 VanDerWaalsContact O-N 3.14Å
173S89.9Confident92.3Very high71 Ų7158.9 Ų58.950%0.49729%0.289SS..THydrogen-bonded Turntrans-71.33.9171.961.30000114.3K171 E175K171-S173 WeakPolarHBondContact CB-OG 3.33Å; K171-S173 PolarHBondContact O-N 3Å; S173-E175 PolarHBondContact O-N 2.68Å; S173-E175 VanDerWaalsContact O-N 3.1Å
174F89.9Confident92.6Very high161 Ų16158 Ų5871%0.70628%0.28SS*.SBendtrans67.1-6.4-173.1-55.2-84.8000116R170 K171 E172R170-F174 WeakPolarHBondContact CG-O 3.46Å; K171-F174 WeakPolarHBondContact O-CA 3.44Å; K171-F174 PolarHBondContact O-N 2.92Å; E172-F174 PolarHBondContact O-N 2.62Å; E172-F174 VanDerWaalsContact O-N 3.14Å
175E92.3Very high93.2Very high69 Ų6953.6 Ų53.632%0.32226%0.259SS..  trans-70.8154.8173.4-60.1-170.5144.500112K45 R170 K171 S173K45-E175 IonicContact NZ-OE1 2.66Å; K45-E175 IonicContact NZ-OE2 3.74Å; K45-E175 PolarHBondContact NZ-OE2 3.45Å; R170-E175 CarbonylContact C-O 3.6Å; R170-E175 WeakPolarHBondContact CA-O 3.39Å; K171-E175 PolarHBondContact N-O 2.88Å; S173-E175 PolarHBondContact O-N 2.68Å; S173-E175 VanDerWaalsContact O-N 3.1Å
176L94.7Very high93.7Very high13 Ų1344.4 Ų44.47%0.06822%0.219CC..EExtended strand (participates in β ladder)trans-91.5148.1173.2-70.3-172000112.2Y70 L72 V78 W169 R170Y70-L176 HydrophobicContact CD1-CB 4.48Å; Y70-L176 HydrophobicContact CD2-CB 3.88Å; Y70-L176 HydrophobicContact CD2-CD1 3.86Å; Y70-L176 HydrophobicContact CE2-CB 3.92Å; Y70-L176 HydrophobicContact CG-CB 4.15Å; Y70-L176 HydrophobicContact CG-CD1 3.79Å; L72-L176 HydrophobicContact CD2-CD1 4.04Å; V78-L176 HydrophobicContact CB-CD1 3.39Å; V78-L176 HydrophobicContact CB-CG 4.5Å; V78-L176 HydrophobicContact CG1-CD1 3.61Å; V78-L176 HydrophobicContact CG1-CG 4.26Å; V78-L176 HydrophobicContact CG2-CD1 3.71Å; W169-L176 WeakPolarHBondContact O-CA 3.49Å; W169-L176 WeakPolarHBondContact O-CD2 3.36Å; R170-L176 HydrophobicContact CB-CD2 3.95Å; R170-L176 HydrophobicContact CG-CD2 4.49Å
177D96.9Very high93.9Very high0 Ų043.6 Ų43.60%021%0.212CC..EExtended strand (participates in β ladder)trans-138.7168.7169.3-151.9-16.8000110.2K168 W169 K171 S221 V222 D223K168-D177 CarbonylContact C-O 3.58Å; K168-D177 WeakPolarHBondContact CA-O 3.26Å; K168-D177 WeakPolarHBondContact CB-O 3.37Å; W169-D177 HydrophobicContact CD2-CB 4.45Å; W169-D177 HydrophobicContact CH2-CB 4.43Å; W169-D177 HydrophobicContact CZ2-CB 3.73Å; W169-D177 PolarHBondContact N-O 2.78Å; W169-D177 PolarHBondContact O-N 2.6Å; K171-D177 WeakPolarHBondContact CE-OD2 3.2Å; K171-D177 HydrophobicContact CG-CB 4.38Å; K171-D177 IonicContact NZ-OD2 2.65Å; K171-D177 PolarHBondContact NZ-OD2 3.2Å; D177-S221 WeakPolarHBondContact OD1-CB 2.97Å; D177-S221 PolarHBondContact OD1-OG 3.07Å; D177-S221 VanDerWaalsContact OD2-CB 3.29Å; D177-S221 WeakPolarHBondContact OD2-CB 3.36Å; D177-S221 PolarHBondContact OD2-OG 2.9Å; D177-V222 PolarHBondContact OD1-N 2.77Å; D177-D223 HydrophobicContact CB-CB 4.35Å; D177-D223 VanDerWaalsContact OD1-CB 3.3Å; D177-D223 WeakPolarHBondContact OD1-CB 3.34Å; D177-D223 PolarHBondContact OD1-N 3.14Å; D177-D223 WeakPolarHBondContact OD2-CB 3.41Å
178G96.7Very high93.7Very high0 Ų043.6 Ų43.60%021%0.211CC..EExtended strand (participates in β ladder)trans-163.6175.4170.400000113.5T167 V222T167-G178 CarbonylContact O-C 3.58Å; T167-G178 WeakPolarHBondContact O-CA 3.23Å; G178-V222 WeakPolarHBondContact O-CG2 3.27Å; G178-V222 PolarHBondContact O-N 2.97Å
179L96.6Very high93.1Very high1 Ų142.4 Ų42.41%0.00521%0.207CC..  trans-111.2148.6175.4-58174.8000109.3T167 W169 E219 R230 R238T167-L179 HydrophobicContact CG2-CD1 4.2Å; T167-L179 PolarHBondContact O-N 2.92Å; W169-L179 HydrophobicContact CH2-CD1 4.41Å; W169-L179 HydrophobicContact CH2-CD2 3.89Å; W169-L179 HydrophobicContact CH2-CG 3.78Å; W169-L179 HydrophobicContact CZ3-CD1 4.31Å; W169-L179 HydrophobicContact CZ3-CD2 4.44Å; W169-L179 HydrophobicContact CZ3-CG 3.82Å; L179-E219 HydrophobicContact CD2-CG 4.03Å; L179-R230 HydrophobicContact CD1-CG 4.22Å; L179-R238 HydrophobicContact CD1-CB 3.94Å
180T93.9Very high91.7Very high18 Ų1845.4 Ų45.411%0.1122%0.222CC..  trans-73.3152.8169.160.70000110.3A151 A152 N182 G183 V222 R230A151-T180 HydrophobicContact CB-CG2 3.97Å; A152-T180 HydrophobicContact CB-CG2 3.73Å; T180-N182 PolarHBondContact O-N 3.23Å; T180-G183 PolarHBondContact O-N 3.42Å; T180-G183 VanDerWaalsContact O-N 3.14Å; T180-G183 WeakPolarHBondContact OG1-CA 3.44Å; T180-G183 PolarHBondContact OG1-N 3.26Å; T180-V222 HydrophobicContact CG2-CG2 4.44Å; T180-R230 PolarHBondContact O-NH2 2.91Å; T180-R230 VanDerWaalsContact O-NH2 3.16Å
181T90.1Very high89.7Confident96 Ų9643 Ų4359%0.58922%0.219SC*.THydrogen-bonded Turntrans-55.8-36.9-176.7-56.10000113.5
182N88.3Confident87.2Confident48 Ų4843.3 Ų43.326%0.25723%0.226SC..THydrogen-bonded Turntrans-100.6-4.6-178.4-64.4-19.5000113.5T129 T180 R233 C258T129-N182 PolarHBondContact O-ND2 2.91Å; T180-N182 PolarHBondContact O-N 3.23Å; N182-R233 VanDerWaalsContact O-CD 3.31Å; N182-R233 WeakPolarHBondContact O-CD 3.4Å; N182-R233 PolarHBondContact O-NH1 3.16Å; N182-C258 HydrophobicContact CB-CB 3.86Å
183G93.3Very high84.7Confident0 Ų039.8 Ų39.80%022%0.216CC..  trans69.4151.2-178.800000113.6T180 E219T180-G183 PolarHBondContact O-N 3.42Å; T180-G183 VanDerWaalsContact O-N 3.14Å; T180-G183 WeakPolarHBondContact OG1-CA 3.44Å; T180-G183 PolarHBondContact OG1-N 3.26Å; G183-E219 VanDerWaalsContact CA-OE1 3.26Å; G183-E219 WeakPolarHBondContact CA-OE1 3.38Å
184I97Very high81.9Confident0 Ų041.1 Ų41.10%023%0.226CC..EExtended strand (participates in β ladder)trans-117119.4165.6-59.5-63.1000105.7A134 C135 A151 V220 I255 L257A134-I184 HydrophobicContact CB-CD1 3.96Å; A134-I184 VanDerWaalsContact O-CD1 3.24Å; A134-I184 WeakPolarHBondContact O-CD1 3.31Å; A134-I184 VanDerWaalsContact O-CG1 3.28Å; A134-I184 WeakPolarHBondContact O-CG1 3.13Å; C135-I184 HydrophobicContact CB-CD1 4.15Å; C135-I184 HydrophobicContact CB-CG1 4.08Å; C135-I184 HydrophobicContact CB-CG2 4.18Å; A151-I184 HydrophobicContact CB-CB 4.15Å; A151-I184 HydrophobicContact CB-CG1 3.89Å; I184-V220 HydrophobicContact CB-CB 4.43Å; I184-V220 HydrophobicContact CG2-CB 4.44Å; I184-V220 HydrophobicContact CG2-CG2 4.32Å; I184-V220 PolarHBondContact O-N 3.37Å; I184-I255 HydrophobicContact CG2-CG2 4.07Å; I184-L257 HydrophobicContact CD1-CD2 3.77Å
185L97.1Very high79.3Confident4 Ų435.9 Ų35.92%0.02121%0.209CC..EExtended strand (participates in β ladder)trans-106.5144.4-178.9-47.1-176.5000109.8W217 F218 E219 L229 R233 I255 D256 P413L185-W217 HydrophobicContact CB-CD2 4.48Å; L185-W217 HydrophobicContact CB-CE3 3.58Å; L185-W217 HydrophobicContact CB-CZ3 4.1Å; L185-F218 CarbonylContact C-O 3.58Å; L185-F218 WeakPolarHBondContact CA-O 3.45Å; L185-E219 HydrophobicContact CD2-CB 3.68Å; L185-E219 HydrophobicContact CD2-CG 3.84Å; L185-L229 HydrophobicContact CD1-CD2 3.86Å; L185-L229 HydrophobicContact CD2-CD2 3.63Å; L185-L229 HydrophobicContact CG-CD2 4.31Å; L185-R233 VanDerWaalsContact CD1-NH2 3.3Å; L185-I255 CarbonylContact O-C 3.48Å; L185-I255 WeakPolarHBondContact O-CA 3.33Å; L185-D256 HydrophobicContact CB-CB 4.2Å; L185-D256 PolarHBondContact N-O 2.66Å; L185-D256 PolarHBondContact O-N 2.87Å; L185-P413 HydrophobicContact CD1-CB 4.47Å; L185-P413 HydrophobicContact CD1-CG 3.9Å
186I97.3Very high76.5Confident0 Ų043.4 Ų43.40%024%0.235CC..EExtended strand (participates in β ladder)trans-125.2152168.262.7173.6000112V149 W217 F218 V220 L226 T253 L254 I255V149-I186 HydrophobicContact CG1-CD1 4.3Å; V149-I186 HydrophobicContact CG1-CG2 3.92Å; I186-W217 VanDerWaalsContact C-CE3 3.49Å; I186-W217 WeakPolarHBondContact O-CA 3.25Å; I186-F218 HydrophobicContact CG1-CB 4.45Å; I186-F218 PolarHBondContact N-O 3.42Å; I186-F218 PolarHBondContact O-N 3.34Å; I186-V220 HydrophobicContact CB-CG2 4.33Å; I186-V220 HydrophobicContact CD1-CG2 4.05Å; I186-V220 HydrophobicContact CG1-CG2 3.86Å; I186-V220 HydrophobicContact CG2-CG2 3.74Å; I186-L226 HydrophobicContact CD1-CD1 3.89Å; I186-L226 HydrophobicContact CD1-CD2 3.81Å; I186-L226 HydrophobicContact CG1-CD2 4.24Å; I186-T253 HydrophobicContact CB-CG2 4.36Å; I186-L254 CarbonylContact C-O 3.1Å; I186-L254 WeakPolarHBondContact CA-O 3.32Å; I186-I255 HydrophobicContact CG2-CB 4.46Å; I186-I255 HydrophobicContact CG2-CG1 4.13Å; I186-I255 HydrophobicContact CG2-CG2 4.27Å
187L94.8Very high73.6Confident0 Ų051.2 Ų51.20%027%0.271CS..EExtended strand (participates in β ladder)trans-136.6116.2170.8173.3160.6000107.3F215 W217 T253 L254 I410L187-F215 HydrophobicContact CD1-CB 4.01Å; L187-F215 HydrophobicContact CD2-CD1 4.16Å; L187-W217 HydrophobicContact CB-CD2 3.71Å; L187-W217 HydrophobicContact CB-CE3 3.66Å; L187-W217 HydrophobicContact CB-CG 4.33Å; L187-W217 HydrophobicContact CB-CH2 4.05Å; L187-W217 HydrophobicContact CB-CZ2 4.06Å; L187-W217 HydrophobicContact CB-CZ3 3.85Å; L187-W217 HydrophobicContact CD1-CD2 4.01Å; L187-W217 HydrophobicContact CD1-CG 4.2Å; L187-W217 HydrophobicContact CD1-CZ2 3.95Å; L187-T253 WeakPolarHBondContact O-CA 3.26Å; L187-L254 HydrophobicContact CB-CB 4.38Å; L187-L254 HydrophobicContact CD2-CD1 4.19Å; L187-L254 HydrophobicContact CD2-CG 4.49Å; L187-L254 PolarHBondContact N-O 2.87Å; L187-L254 PolarHBondContact O-N 2.52Å; L187-I410 HydrophobicContact CD1-CG2 4.17Å
188H91.9Very high70.3Confident16 Ų1657 Ų577%0.07430%0.302CS..  trans-79.8140171.5-65.5-52.1000110.2Q190 T246 V248 T253H188-Q190 PolarHBondContact O-N 3.46Å; H188-T246 PolarHBondContact NE2-O 3.15Å; H188-V248 PolarHBondContact CE1-O 3.16Å; H188-T253 PolarHBondContact ND1-OG1 2.81Å
189P80.9Confident67.5Low11 Ų1161.6 Ų61.67%0.07135%0.349CS..  trans-71.1115.4172.630.7-32.1000108.2L191 D251P189-L191 VanDerWaalsContact C-N 3.33Å; P189-L191 PolarHBondContact O-N 3.33Å; P189-L191 VanDerWaalsContact O-N 3.12Å; P189-D251 WeakPolarHBondContact CG-O 3.3Å
190Q65.7Low64.7Low87 Ų8765.9 Ų65.941%0.40738%0.379SS..  trans-83.482166.8-68.8-17414.200108.1H188 S192 H213 Q214H188-Q190 PolarHBondContact O-N 3.46Å; Q190-S192 PolarHBondContact O-N 3.21Å; Q190-H213 PolarHBondContact NE2-O 3.13Å; Q190-Q214 HydrophobicContact CB-CB 4.43Å; Q190-Q214 HydrophobicContact CB-CG 3.49Å; Q190-Q214 VanDerWaalsContact CB-CG 3.49Å; Q190-Q214 WeakPolarHBondContact O-CG 2.96Å; Q190-Q214 PolarHBondContact O-NE2 3.36Å
191L52.9Low61.9Low86 Ų8671.3 Ų71.345%0.4541%0.408SS..  trans-79116.1167.5-72.8164.6000107.3P189 V193 F209 Y406P189-L191 VanDerWaalsContact C-N 3.33Å; P189-L191 PolarHBondContact O-N 3.33Å; P189-L191 VanDerWaalsContact O-N 3.12Å; L191-V193 PolarHBondContact O-N 2.79Å; L191-F209 HydrophobicContact CD2-CE1 4.48Å; L191-Y406 HydrophobicContact CD2-CE2 4.47Å
192S40.6Very low59.5Low38 Ų3873.2 Ų73.227%0.26642%0.419SS..  trans-62.9114.9175.871.70000108.9Q190 S194 S195 L208Q190-S192 PolarHBondContact O-N 3.21Å; S192-S194 PolarHBondContact O-N 3.27Å; S192-S195 PolarHBondContact O-OG 3.21Å; S192-L208 PolarHBondContact OG-O 3.3Å
193V37.9Very low57.2Low116 Ų11675.2 Ų75.270%0.70344%0.437SS*.G310 helixtrans-66.8-15.7176.2-176.30000111L191 S195 R196L191-V193 PolarHBondContact O-N 2.79Å; V193-S195 PolarHBondContact O-N 2.81Å; V193-R196 PolarHBondContact O-N 3.07Å
194S31.6Very low54.5Low99 Ų9978 Ų7869%0.69246%0.457SS*.G310 helixtrans-67.214.4-177.753.60000115.9S192S192-S194 PolarHBondContact O-N 3.27Å
195S34.8Very low51.9Low51 Ų5180 Ų8036%0.35747%0.469SS..G310 helixtrans-114.6-2.3173.854.30000115.1S192 V193 L208S192-S195 PolarHBondContact O-OG 3.21Å; V193-S195 PolarHBondContact O-N 2.81Å; S195-L208 VanDerWaalsContact OG-CD2 3.29Å; S195-L208 WeakPolarHBondContact OG-CD2 3.16Å
196R34.4Very low49Very low228 Ų22886.6 Ų86.686%0.8650%0.5SS*.SBendtrans-94.1-23.8175.2-67.4-17380.6-172.55.1114.5V193V193-R196 PolarHBondContact O-N 3.07Å
197E32.8Very low46.1Very low177 Ų17797.1 Ų97.183%0.82754%0.539SS*.SBendtrans-94.5-19.1-172.7-72.3-171.4160.300115.2
198N28.5Very low43.7Very low121 Ų12199.1 Ų99.165%0.64755%0.55SS*.SBendtrans-107.6109.6174.8-71.4-23.2000108.7S200N198-S200 PolarHBondContact O-N 3.16Å
199G37Very low41.6Very low96 Ų9699.8 Ų99.899%0.9955%0.553SS**  trans-65.740.6174.900000114.3
200S37.4Very low39.6Very low91 Ų91104.9 Ų104.964%0.63659%0.588SS**  trans-95.1116.7174.254.30000110.2N198 T202N198-S200 PolarHBondContact O-N 3.16Å; S200-T202 PolarHBondContact O-N 3.31Å
201D35.3Very low38.7Very low133 Ų133103.7 Ų103.771%0.71159%0.59SS**  trans9.8100.1164.4-147.2-22000116.7S203D201-S203 VanDerWaalsContact CG-OG 3.29Å; D201-S203 PolarHBondContact O-N 3.28Å; D201-S203 VanDerWaalsContact O-N 3.11Å; D201-S203 WeakPolarHBondContact OD1-CB 2.97Å; D201-S203 PolarHBondContact OD1-OG 2.96Å
202T40.9Very low38.4Very low136 Ų136105.1 Ų105.183%0.83461%0.607SS**THydrogen-bonded Turntrans-74.58.8-178.847.70000114S200 S204S200-T202 PolarHBondContact O-N 3.31Å; T202-S204 VanDerWaalsContact C-N 3.31Å; T202-S204 PolarHBondContact O-N 2.95Å
203S38.4Very low38.9Very low89 Ų89109.3 Ų109.362%0.62262%0.622SS**THydrogen-bonded Turntrans-75.8-10.5-177.654.80000114.6D201 P205D201-S203 VanDerWaalsContact CG-OG 3.29Å; D201-S203 PolarHBondContact O-N 3.28Å; D201-S203 VanDerWaalsContact O-N 3.11Å; D201-S203 WeakPolarHBondContact OD1-CB 2.97Å; D201-S203 PolarHBondContact OD1-OG 2.96Å; S203-P205 VanDerWaalsContact O-CD 3.3Å; S203-P205 WeakPolarHBondContact O-CD 3.06Å
204S37.1Very low40Very low60 Ų60104.4 Ų104.442%0.4259%0.591SS.*  trans-113.593.7178.9-157.80000113.2T202 H206 R207T202-S204 VanDerWaalsContact C-N 3.31Å; T202-S204 PolarHBondContact O-N 2.95Å; S204-H206 PolarHBondContact O-N 3.16Å; S204-R207 PolarHBondContact O-N 2.78Å
205P41.9Very low42.3Very low40 Ų40101.7 Ų101.726%0.2657%0.567SS.*G310 helixtrans-66-9-177.922.3-30.6000114.3S203 R207 Y401S203-P205 VanDerWaalsContact O-CD 3.3Å; S203-P205 WeakPolarHBondContact O-CD 3.06Å; P205-R207 VanDerWaalsContact C-N 3.29Å; P205-R207 PolarHBondContact O-N 2.85Å; P205-Y401 HydrophobicContact CB-CE1 4.25Å; P205-Y401 HydrophobicContact CG-CE1 3.76Å
206H37.6Very low44.9Very low144 Ų144101.1 Ų101.167%0.66756%0.563SS**G310 helixtrans-66.7-25.5177.5-86.2-80.1000113.7S204S204-H206 PolarHBondContact O-N 3.16Å
207R36.1Very low47.8Very low220 Ų22091 Ų9183%0.8353%0.525SS*.G310 helixtrans-89.2-9.6-179-60.4-162-157.2-166.18.4115S204 P205 F209S204-R207 PolarHBondContact O-N 2.78Å; P205-R207 VanDerWaalsContact C-N 3.29Å; P205-R207 PolarHBondContact O-N 2.85Å; R207-F209 PolarHBondContact O-N 3.07Å
208L45Very low50.8Low43 Ų4383.9 Ų83.923%0.22549%0.491CS..G310 helixtrans-70.2-12.7177.5-71.2171.6000113.1S192 S195S192-L208 PolarHBondContact OG-O 3.3Å; S195-L208 VanDerWaalsContact OG-CD2 3.29Å; S195-L208 WeakPolarHBondContact OG-CD2 3.16Å
209F46.3Very low54.1Low30 Ų3078.2 Ų78.213%0.13246%0.461CS..  trans-151.186.8-163.6-53.3-75.4000111.4L191 R207 R409L191-F209 HydrophobicContact CD2-CE1 4.48Å; R207-F209 PolarHBondContact O-N 3.07Å; F209-R409 VanDerWaalsContact CG-NH1 3.31Å
210S40.3Very low57Low117 Ų11773.7 Ų73.782%0.81841%0.414SS*.  trans-119.316.4-171.5-174.80000115.7
211S45.3Very low59.9Low62 Ų6269.3 Ų69.343%0.43438%0.384SS..  trans-118.1135.2177.958.50000112.9H213S211-H213 PolarHBondContact O-N 2.96Å
212S48.2Very low62.9Low116 Ų11663 Ų6381%0.81135%0.35SS*.THydrogen-bonded Turntrans-68.5-11.718052.30000114.4
213H49.5Very low65.6Low127 Ų12757.6 Ų57.659%0.58832%0.316SS*.THydrogen-bonded Turntrans-110.920.7-177-71.179.7000113.2Q190 S211 F215Q190-H213 PolarHBondContact NE2-O 3.13Å; S211-H213 PolarHBondContact O-N 2.96Å; H213-F215 PolarHBondContact O-N 2.61Å; H213-F215 VanDerWaalsContact O-N 3.16Å
214Q62.2Low68.4Low12 Ų1253.6 Ų53.66%0.05629%0.289CS..THydrogen-bonded Turntrans-66.1-19.1-170.5-151.5167.14.600114.7Q190Q190-Q214 HydrophobicContact CB-CB 4.43Å; Q190-Q214 HydrophobicContact CB-CG 3.49Å; Q190-Q214 VanDerWaalsContact CB-CG 3.49Å; Q190-Q214 WeakPolarHBondContact O-CG 2.96Å; Q190-Q214 PolarHBondContact O-NE2 3.36Å
215F79.2Confident71.3Confident43 Ų4352.6 Ų52.619%0.18928%0.279CS..THydrogen-bonded Turntrans-138.656.2-171.7-61.4-61.7000112.1L187 H213 Y406 R409 I410L187-F215 HydrophobicContact CD1-CB 4.01Å; L187-F215 HydrophobicContact CD2-CD1 4.16Å; H213-F215 PolarHBondContact O-N 2.61Å; H213-F215 VanDerWaalsContact O-N 3.16Å; F215-Y406 HydrophobicContact CE1-CE2 4.09Å; F215-Y406 HydrophobicContact CZ-CD2 4.37Å; F215-Y406 HydrophobicContact CZ-CE2 4.2Å; F215-R409 HydrophobicContact CD2-CB 4.24Å; F215-R409 HydrophobicContact CE2-CB 3.78Å; F215-I410 HydrophobicContact CD1-CD1 4.33Å; F215-I410 HydrophobicContact CD1-CG1 3.73Å; F215-I410 HydrophobicContact CE1-CD1 4.01Å; F215-I410 HydrophobicContact CE1-CG1 3.66Å; F215-I410 HydrophobicContact CG-CG1 4.2Å; F215-I410 HydrophobicContact CZ-CG1 4.09Å
216S90.3Very high74Confident38 Ų3850.9 Ų50.927%0.26627%0.267SS..  trans-87132.3176-63.80000111.2F218S216-F218 WeakPolarHBondContact O-CE2 3.37Å
217W94.9Very high76.8Confident17 Ų1744.3 Ų44.36%0.06424%0.237CC..  trans-85.7137.6169.5-71.894.5000110.4L185 I186 L187 L229 L254 D256 T261 S411 L412 P413 F419L185-W217 HydrophobicContact CB-CD2 4.48Å; L185-W217 HydrophobicContact CB-CE3 3.58Å; L185-W217 HydrophobicContact CB-CZ3 4.1Å; I186-W217 VanDerWaalsContact C-CE3 3.49Å; I186-W217 WeakPolarHBondContact O-CA 3.25Å; L187-W217 HydrophobicContact CB-CD2 3.71Å; L187-W217 HydrophobicContact CB-CE3 3.66Å; L187-W217 HydrophobicContact CB-CG 4.33Å; L187-W217 HydrophobicContact CB-CH2 4.05Å; L187-W217 HydrophobicContact CB-CZ2 4.06Å; L187-W217 HydrophobicContact CB-CZ3 3.85Å; L187-W217 HydrophobicContact CD1-CD2 4.01Å; L187-W217 HydrophobicContact CD1-CG 4.2Å; L187-W217 HydrophobicContact CD1-CZ2 3.95Å; W217-L229 HydrophobicContact CB-CD1 4.05Å; W217-L229 HydrophobicContact CB-CD2 3.95Å; W217-L229 HydrophobicContact CB-CG 4.28Å; W217-L254 HydrophobicContact CH2-CB 3.65Å; W217-L254 HydrophobicContact CH2-CD1 4.24Å; W217-L254 HydrophobicContact CZ2-CB 4.41Å; W217-L254 HydrophobicContact CZ2-CD1 4.24Å; W217-L254 HydrophobicContact CZ3-CB 4.21Å; W217-D256 HydrophobicContact CH2-CB 4.09Å; W217-D256 HydrophobicContact CZ3-CB 3.81Å; W217-T261 HydrophobicContact CH2-CG2 4.14Å; W217-S411 PolarHBondContact NE1-O 3.15Å; W217-L412 HydrophobicContact CH2-CD2 4.29Å; W217-L412 HydrophobicContact CZ2-CD2 3.67Å; W217-P413 HydrophobicContact CD2-CG 4.3Å; W217-P413 HydrophobicContact CH2-CG 4.48Å; W217-P413 HydrophobicContact CZ2-CG 4.26Å; W217-F419 HydrophobicContact CB-CE1 4.29Å; W217-F419 AromaticContact CD1-CD1 3.62Å; W217-F419 AromaticContact CD1-CE1 3.39Å; W217-F419 HydrophobicContact CD2-CE1 4.46Å; W217-F419 HydrophobicContact CG-CD1 4.44Å; W217-F419 AromaticContact CG-CE1 3.8Å; W217-F419 HydrophobicContact CG-CE1 3.8Å; W217-F419 AromaticContact NE1-CD1 3.78Å; W217-F419 AromaticContact NE1-CE1 3.83Å
218F96.2Very high79.7Confident26 Ų2636.2 Ų36.211%0.11421%0.212CC..EExtended strand (participates in β ladder)trans-121.7143.2174.6-59-78.5000109.7L185 I186 S216 L226 Y227 V242 V245L185-F218 CarbonylContact C-O 3.58Å; L185-F218 WeakPolarHBondContact CA-O 3.45Å; I186-F218 HydrophobicContact CG1-CB 4.45Å; I186-F218 PolarHBondContact N-O 3.42Å; I186-F218 PolarHBondContact O-N 3.34Å; S216-F218 WeakPolarHBondContact O-CE2 3.37Å; F218-L226 HydrophobicContact CB-CB 4.34Å; F218-L226 HydrophobicContact CB-CD1 4.31Å; F218-Y227 CarbonylContact C-O 3.54Å; F218-Y227 VanDerWaalsContact CA-O 3.31Å; F218-Y227 WeakPolarHBondContact CA-O 3.5Å; F218-V242 HydrophobicContact CD1-CB 4.31Å; F218-V242 HydrophobicContact CD1-CG1 4.45Å; F218-V242 HydrophobicContact CD1-CG2 4.04Å; F218-V242 HydrophobicContact CE1-CB 4.24Å; F218-V242 HydrophobicContact CE1-CG1 3.94Å; F218-V242 HydrophobicContact CE1-CG2 3.97Å; F218-V245 HydrophobicContact CD2-CG1 4.06Å; F218-V245 HydrophobicContact CD2-CG2 4.47Å; F218-V245 HydrophobicContact CE1-CG2 4.26Å; F218-V245 HydrophobicContact CE2-CB 4.46Å; F218-V245 HydrophobicContact CE2-CG1 4.1Å; F218-V245 HydrophobicContact CE2-CG2 3.88Å; F218-V245 HydrophobicContact CZ-CG2 3.76Å
219E97.4Very high82Confident3 Ų337 Ų371%0.01422%0.216CC..EExtended strand (participates in β ladder)trans-89.4127.8173.7-172.8164.5-172.600110.3L179 G183 L185 Y227 R230L179-E219 HydrophobicContact CD2-CG 4.03Å; G183-E219 VanDerWaalsContact CA-OE1 3.26Å; G183-E219 WeakPolarHBondContact CA-OE1 3.38Å; L185-E219 HydrophobicContact CD2-CB 3.68Å; L185-E219 HydrophobicContact CD2-CG 3.84Å; E219-Y227 PolarHBondContact N-O 2.78Å; E219-Y227 PolarHBondContact O-N 3.14Å; E219-R230 IonicContact OE1-CZ 2.81Å; E219-R230 VanDerWaalsContact OE1-CZ 3.25Å; E219-R230 IonicContact OE1-NE 2.75Å; E219-R230 PolarHBondContact OE1-NE 2.79Å; E219-R230 VanDerWaalsContact OE1-NE 3.14Å; E219-R230 IonicContact OE1-NH2 3.34Å; E219-R230 PolarHBondContact OE1-NH2 2.85Å; E219-R230 WeakPolarHBondContact OE2-CG 3.28Å; E219-R230 IonicContact OE2-CZ 2.79Å; E219-R230 IonicContact OE2-NE 2.73Å; E219-R230 PolarHBondContact OE2-NE 3.13Å; E219-R230 IonicContact OE2-NH2 3.68Å
220V98.4Very high84.2Confident0 Ų036.5 Ų36.50%021%0.213CC..EExtended strand (participates in β ladder)trans-86.4132.6178.1-169.20000109.2V149 A151 I184 I186 L226V149-V220 HydrophobicContact CG1-CG1 4.36Å; V149-V220 HydrophobicContact CG1-CG2 4.13Å; V149-V220 WeakPolarHBondContact O-CG1 3.39Å; A151-V220 VanDerWaalsContact CB-O 3.25Å; A151-V220 WeakPolarHBondContact CB-O 3.34Å; I184-V220 HydrophobicContact CB-CB 4.43Å; I184-V220 HydrophobicContact CG2-CB 4.44Å; I184-V220 HydrophobicContact CG2-CG2 4.32Å; I184-V220 PolarHBondContact O-N 3.37Å; I186-V220 HydrophobicContact CB-CG2 4.33Å; I186-V220 HydrophobicContact CD1-CG2 4.05Å; I186-V220 HydrophobicContact CG1-CG2 3.86Å; I186-V220 HydrophobicContact CG2-CG2 3.74Å; V220-L226 HydrophobicContact CB-CD2 4.14Å; V220-L226 HydrophobicContact CG1-CD2 4.22Å; V220-L226 HydrophobicContact CG2-CD2 3.73Å
221S98.2Very high86.6Confident0 Ų034.9 Ų34.90%020%0.2CC..PPolyproline II helixtrans-84.7169.7174.481.70000113A151 D177 D223 G224 D225A151-S221 WeakPolarHBondContact CB-O 3.18Å; A151-S221 PolarHBondContact N-O 2.86Å; D177-S221 WeakPolarHBondContact OD1-CB 2.97Å; D177-S221 PolarHBondContact OD1-OG 3.07Å; D177-S221 VanDerWaalsContact OD2-CB 3.29Å; D177-S221 WeakPolarHBondContact OD2-CB 3.36Å; D177-S221 PolarHBondContact OD2-OG 2.9Å; S221-D223 PolarHBondContact O-N 3.38Å; S221-D223 PolarHBondContact OG-N 3.41Å; S221-G224 PolarHBondContact O-N 3.44Å; S221-G224 VanDerWaalsContact O-N 3.08Å; S221-G224 PolarHBondContact OG-N 2.96Å; S221-G224 VanDerWaalsContact OG-N 3.13Å; S221-D225 PolarHBondContact N-O 3.25Å; S221-D225 PolarHBondContact OG-N 2.78Å; S221-D225 PolarHBondContact OG-O 3.03Å
222V98.2Very high88.6Confident0 Ų033.2 Ų33.20%019%0.188CC..THydrogen-bonded Turntrans-62.1-32.5174.7172.30000110.7V68 R136 A151 A152 I160 L162 D177 G178 T180 G224V68-V222 HydrophobicContact CG1-CG1 3.91Å; V68-V222 HydrophobicContact CG2-CG1 4.41Å; R136-V222 PolarHBondContact NH2-O 2.87Å; A151-V222 HydrophobicContact CB-CG2 4.5Å; A151-V222 WeakPolarHBondContact O-CA 3.38Å; A152-V222 HydrophobicContact CB-CG2 4.32Å; I160-V222 HydrophobicContact CG2-CG1 4.49Å; L162-V222 HydrophobicContact CD1-CG1 4.44Å; L162-V222 HydrophobicContact CD1-CG2 4.15Å; L162-V222 HydrophobicContact CD2-CG2 4.07Å; D177-V222 PolarHBondContact OD1-N 2.77Å; G178-V222 WeakPolarHBondContact O-CG2 3.27Å; G178-V222 PolarHBondContact O-N 2.97Å; T180-V222 HydrophobicContact CG2-CG2 4.44Å; V222-G224 VanDerWaalsContact C-N 3.35Å
223D97.2Very high90.3Very high23 Ų2329.2 Ų29.212%0.12316%0.155CC..THydrogen-bonded Turntrans-86.5-3.1175.6-154.235.9000114.4K45 Y150 K171 D177 S221K45-D223 WeakPolarHBondContact CE-OD1 3.47Å; K45-D223 IonicContact NZ-OD1 3.14Å; K45-D223 PolarHBondContact NZ-OD1 3.35Å; K45-D223 IonicContact NZ-OD2 2.83Å; K45-D223 PolarHBondContact NZ-OD2 2.89Å; Y150-D223 WeakPolarHBondContact CE1-O 3.5Å; K171-D223 WeakPolarHBondContact CE-OD2 2.92Å; K171-D223 IonicContact NZ-OD2 3.74Å; K171-D223 PolarHBondContact NZ-OD2 3.09Å; D177-D223 HydrophobicContact CB-CB 4.35Å; D177-D223 VanDerWaalsContact OD1-CB 3.3Å; D177-D223 WeakPolarHBondContact OD1-CB 3.34Å; D177-D223 PolarHBondContact OD1-N 3.14Å; D177-D223 WeakPolarHBondContact OD2-CB 3.41Å; S221-D223 PolarHBondContact O-N 3.38Å; S221-D223 PolarHBondContact OG-N 3.41Å
224G97.9Very high91.9Very high5 Ų527.7 Ų27.75%0.05216%0.159CC..SBendtrans87.77.4176.700000115.1S221 V222 N247S221-G224 PolarHBondContact O-N 3.44Å; S221-G224 VanDerWaalsContact O-N 3.08Å; S221-G224 PolarHBondContact OG-N 2.96Å; S221-G224 VanDerWaalsContact OG-N 3.13Å; V222-G224 VanDerWaalsContact C-N 3.35Å; G224-N247 VanDerWaalsContact O-CB 3.29Å; G224-N247 WeakPolarHBondContact O-CB 3.39Å; G224-N247 VanDerWaalsContact O-CG 3.29Å; G224-N247 PolarHBondContact O-ND2 3.04Å
225D97.7Very high93.2Very high39 Ų3928.2 Ų28.221%0.20916%0.164CC..  trans-72153.5169-80.8-18.2000110.4K171 S221 Y227 K241K171-D225 WeakPolarHBondContact CE-OD2 3.25Å; K171-D225 VanDerWaalsContact NZ-CG 3.34Å; K171-D225 IonicContact NZ-OD1 2.92Å; K171-D225 IonicContact NZ-OD2 3.57Å; K171-D225 PolarHBondContact NZ-OD2 2.85Å; S221-D225 PolarHBondContact N-O 3.25Å; S221-D225 PolarHBondContact OG-N 2.78Å; S221-D225 PolarHBondContact OG-O 3.03Å; D225-Y227 HydrophobicContact CB-CD2 4.5Å; D225-Y227 HydrophobicContact CB-CE2 3.59Å; D225-K241 VanDerWaalsContact CG-CE 3.45Å; D225-K241 IonicContact OD1-NZ 2.73Å; D225-K241 VanDerWaalsContact OD2-CE 3.27Å; D225-K241 WeakPolarHBondContact OD2-CE 3.45Å; D225-K241 IonicContact OD2-NZ 2.69Å
226L97.7Very high93.6Very high4 Ų431.2 Ų31.22%0.02119%0.186CC..EExtended strand (participates in β ladder)trans-107.7140.9179.5-62.4-169.1000112.7I186 F218 V220 V242 V245 T246 N247I186-L226 HydrophobicContact CD1-CD1 3.89Å; I186-L226 HydrophobicContact CD1-CD2 3.81Å; I186-L226 HydrophobicContact CG1-CD2 4.24Å; F218-L226 HydrophobicContact CB-CB 4.34Å; F218-L226 HydrophobicContact CB-CD1 4.31Å; V220-L226 HydrophobicContact CB-CD2 4.14Å; V220-L226 HydrophobicContact CG1-CD2 4.22Å; V220-L226 HydrophobicContact CG2-CD2 3.73Å; L226-V242 PolarHBondContact O-N 2.8Å; L226-V245 HydrophobicContact CD1-CB 3.78Å; L226-V245 HydrophobicContact CD1-CG1 3.43Å; L226-V245 VanDerWaalsContact CD1-CG1 3.43Å; L226-T246 WeakPolarHBondContact CD1-O 3.28Å; L226-N247 HydrophobicContact CD2-CB 4.28Å
227Y97.2Very high93.7Very high6 Ų635.7 Ų35.72%0.02420%0.202CC..EExtended strand (participates in β ladder)trans-131.4153-178-65.5-91.9000111.2W169 F218 E219 D225 G239 D240 K241W169-Y227 HydrophobicContact CH2-CE2 4.05Å; W169-Y227 HydrophobicContact CZ2-CD2 4.44Å; W169-Y227 HydrophobicContact CZ2-CE1 4Å; W169-Y227 AromaticContact CZ2-CE2 3.57Å; W169-Y227 HydrophobicContact CZ2-CE2 3.57Å; W169-Y227 AromaticContact CZ2-CZ 3.33Å; W169-Y227 VanDerWaalsContact CZ2-OH 3.24Å; W169-Y227 WeakPolarHBondContact CZ2-OH 3.05Å; W169-Y227 PolarHBondContact NE1-OH 2.99Å; F218-Y227 CarbonylContact C-O 3.54Å; F218-Y227 VanDerWaalsContact CA-O 3.31Å; F218-Y227 WeakPolarHBondContact CA-O 3.5Å; E219-Y227 PolarHBondContact N-O 2.78Å; E219-Y227 PolarHBondContact O-N 3.14Å; D225-Y227 HydrophobicContact CB-CD2 4.5Å; D225-Y227 HydrophobicContact CB-CE2 3.59Å; Y227-G239 WeakPolarHBondContact CD1-O 3.27Å; Y227-D240 CarbonylContact C-O 3.58Å; Y227-D240 WeakPolarHBondContact CA-O 3.4Å; Y227-K241 HydrophobicContact CD1-CB 4.03Å; Y227-K241 HydrophobicContact CD1-CG 4.43Å; Y227-K241 HydrophobicContact CE1-CB 3.59Å; Y227-K241 HydrophobicContact CE1-CG 3.84Å
228T96Very high93.7Very high50 Ų5039.9 Ų39.931%0.30722%0.218SC..PPolyproline II helixtrans-61.2158.3163.363.10000110G239 D240 V242T228-G239 WeakPolarHBondContact O-CA 3.44Å; T228-G239 WeakPolarHBondContact OG1-CA 3.45Å; T228-D240 HydrophobicContact CG2-CB 4.46Å; T228-D240 PolarHBondContact N-O 3.29Å; T228-D240 PolarHBondContact OG1-N 3.43Å; T228-V242 HydrophobicContact CG2-CG2 3.6Å
229L94.3Very high93.6Very high60 Ų6039.1 Ų39.131%0.31422%0.218SC..PPolyproline II helixtrans-63.6141.1-177.1-60.9179.6000111.8L185 W217 F419L185-L229 HydrophobicContact CD1-CD2 3.86Å; L185-L229 HydrophobicContact CD2-CD2 3.63Å; L185-L229 HydrophobicContact CG-CD2 4.31Å; W217-L229 HydrophobicContact CB-CD1 4.05Å; W217-L229 HydrophobicContact CB-CD2 3.95Å; W217-L229 HydrophobicContact CB-CG 4.28Å; L229-F419 HydrophobicContact CD1-CE1 4.1Å; L229-F419 HydrophobicContact CD1-CE2 3.82Å; L229-F419 HydrophobicContact CD1-CZ 3.31Å
230R92.5Very high93.6Very high18 Ų1844.9 Ų44.97%0.06825%0.249CC..PPolyproline II helixtrans-63.5155.5165.8-64.3-173.6-84.3162.1-3.2111L179 T180 E219 S232 R233 S235 Q237L179-R230 HydrophobicContact CD1-CG 4.22Å; T180-R230 PolarHBondContact O-NH2 2.91Å; T180-R230 VanDerWaalsContact O-NH2 3.16Å; E219-R230 IonicContact OE1-CZ 2.81Å; E219-R230 VanDerWaalsContact OE1-CZ 3.25Å; E219-R230 IonicContact OE1-NE 2.75Å; E219-R230 PolarHBondContact OE1-NE 2.79Å; E219-R230 VanDerWaalsContact OE1-NE 3.14Å; E219-R230 IonicContact OE1-NH2 3.34Å; E219-R230 PolarHBondContact OE1-NH2 2.85Å; E219-R230 WeakPolarHBondContact OE2-CG 3.28Å; E219-R230 IonicContact OE2-CZ 2.79Å; E219-R230 IonicContact OE2-NE 2.73Å; E219-R230 PolarHBondContact OE2-NE 3.13Å; E219-R230 IonicContact OE2-NH2 3.68Å; R230-S232 WeakPolarHBondContact CB-O 3.06Å; R230-S232 PolarHBondContact O-N 3.29Å; R230-S232 VanDerWaalsContact O-N 3.12Å; R230-R233 PolarHBondContact NH1-O 3.28Å; R230-R233 PolarHBondContact NH2-O 3.02Å; R230-S235 WeakPolarHBondContact CD-O 3.47Å; R230-S235 PolarHBondContact NH1-O 2.63Å; R230-Q237 WeakPolarHBondContact CD-O 2.97Å; R230-Q237 WeakPolarHBondContact CG-O 3.39Å
231P89.4Confident93.4Very high83 Ų8349.3 Ų49.354%0.53927%0.268SS..SBendtrans-54.4-32.8173.3-26.834.3000113.5N417P231-N417 PolarHBondContact O-ND2 2.99Å; P231-N417 PolarHBondContact O-OD1 3.25Å
232S87.5Confident93.3Very high27 Ų2750.5 Ų50.519%0.18928%0.275CS..SBendtrans-147157.5166.7710000109.9R230 S234 S235 N417R230-S232 WeakPolarHBondContact CB-O 3.06Å; R230-S232 PolarHBondContact O-N 3.29Å; R230-S232 VanDerWaalsContact O-N 3.12Å; S232-S234 PolarHBondContact O-N 3.08Å; S232-S234 VanDerWaalsContact O-N 3.15Å; S232-S234 PolarHBondContact OG-OG 2.77Å; S232-S235 VanDerWaalsContact O-CB 3.23Å; S232-S235 WeakPolarHBondContact O-CB 3.34Å; S232-S235 PolarHBondContact O-N 3Å; S232-S235 PolarHBondContact OG-N 3.27Å; S232-N417 WeakPolarHBondContact CA-OD1 3.31Å; S232-N417 WeakPolarHBondContact CB-OD1 3.44Å
233R84.4Confident93Very high32 Ų3256.3 Ų56.312%0.12131%0.306CS..THydrogen-bonded Turntrans-58.9-25.5175.6-71.7-179.5179.1-118.47.4113.7N182 L185 R230 D256N182-R233 VanDerWaalsContact O-CD 3.31Å; N182-R233 WeakPolarHBondContact O-CD 3.4Å; N182-R233 PolarHBondContact O-NH1 3.16Å; L185-R233 VanDerWaalsContact CD1-NH2 3.3Å; R230-R233 PolarHBondContact NH1-O 3.28Å; R230-R233 PolarHBondContact NH2-O 3.02Å; R233-D256 IonicContact CZ-OD2 3.03Å; R233-D256 IonicContact NH1-OD2 3.78Å; R233-D256 PolarHBondContact NH1-OD2 2.76Å; R233-D256 IonicContact NH2-OD2 2.85Å; R233-D256 PolarHBondContact NH2-OD2 2.78Å
234S83.2Confident92.7Very high95 Ų9561.5 Ų61.566%0.66434%0.339SS*.THydrogen-bonded Turntrans-92.5-4177.363.60000113.5S232S232-S234 PolarHBondContact O-N 3.08Å; S232-S234 VanDerWaalsContact O-N 3.15Å; S232-S234 PolarHBondContact OG-OG 2.77Å
235S88.5Confident92.4Very high24 Ų2462.8 Ų62.817%0.16835%0.346CS..  trans-64.5139.8-178.6-177.10000111.1T167 R230 S232 Q237T167-S235 PolarHBondContact OG1-O 2.88Å; R230-S235 WeakPolarHBondContact CD-O 3.47Å; R230-S235 PolarHBondContact NH1-O 2.63Å; S232-S235 VanDerWaalsContact O-CB 3.23Å; S232-S235 WeakPolarHBondContact O-CB 3.34Å; S232-S235 PolarHBondContact O-N 3Å; S232-S235 PolarHBondContact OG-N 3.27Å; S235-Q237 VanDerWaalsContact C-N 3.29Å; S235-Q237 PolarHBondContact OG-N 3.23Å; S235-Q237 VanDerWaalsContact OG-N 3.16Å
236T89.4Confident92.3Very high105 Ų10564.4 Ų64.464%0.64436%0.357SS*.SBendtrans-81.3-12.217352.40000112.4T167 R238T167-T236 VanDerWaalsContact CG2-O 3.22Å; T167-T236 WeakPolarHBondContact CG2-O 3.42Å; T167-T236 WeakPolarHBondContact OG1-CA 3.21Å; T236-R238 PolarHBondContact O-N 2.96Å
237Q91.7Very high92.3Very high132 Ų13265.1 Ų65.162%0.61736%0.361SS*.SBendtrans-83.8111.6174-175.2178.212.200108.8R230 S235R230-Q237 WeakPolarHBondContact CD-O 2.97Å; R230-Q237 WeakPolarHBondContact CG-O 3.39Å; S235-Q237 VanDerWaalsContact C-N 3.29Å; S235-Q237 PolarHBondContact OG-N 3.23Å; S235-Q237 VanDerWaalsContact OG-N 3.16Å
238R94.5Very high92.4Very high106 Ų10666.2 Ų66.240%0.437%0.368SS..  trans-65.7155.517068.9163.7-173.3-92.84.6110.7T167 W169 L179 T236T167-R238 HydrophobicContact CG2-CB 4.11Å; W169-R238 HydrophobicContact CE3-CG 4.47Å; W169-R238 HydrophobicContact CZ3-CB 4.16Å; W169-R238 HydrophobicContact CZ3-CG 4.48Å; L179-R238 HydrophobicContact CD1-CB 3.94Å; T236-R238 PolarHBondContact O-N 2.96Å
239G94.9Very high92.4Very high10 Ų1064.3 Ų64.310%0.10336%0.356CS..  trans-73.9-174.8165.600000112.6Y227 T228Y227-G239 WeakPolarHBondContact CD1-O 3.27Å; T228-G239 WeakPolarHBondContact O-CA 3.44Å; T228-G239 WeakPolarHBondContact OG1-CA 3.45Å
240D96Very high92.3Very high124 Ų12465.5 Ų65.566%0.66336%0.36SS*.  trans-80.7142178.4-60-47.7000110.5Y227 T228Y227-D240 CarbonylContact C-O 3.58Å; Y227-D240 WeakPolarHBondContact CA-O 3.4Å; T228-D240 HydrophobicContact CG2-CB 4.46Å; T228-D240 PolarHBondContact N-O 3.29Å; T228-D240 PolarHBondContact OG1-N 3.43Å
241K95.6Very high92.3Very high93 Ų9367.1 Ų67.140%0.40437%0.37SS..BIsolated β-bridgetrans-66139.3176.9-163-172.4-173.6-149.60109.5D225 Y227 D243D225-K241 VanDerWaalsContact CG-CE 3.45Å; D225-K241 IonicContact OD1-NZ 2.73Å; D225-K241 VanDerWaalsContact OD2-CE 3.27Å; D225-K241 WeakPolarHBondContact OD2-CE 3.45Å; D225-K241 IonicContact OD2-NZ 2.69Å; Y227-K241 HydrophobicContact CD1-CB 4.03Å; Y227-K241 HydrophobicContact CD1-CG 4.43Å; Y227-K241 HydrophobicContact CE1-CB 3.59Å; Y227-K241 HydrophobicContact CE1-CG 3.84Å; K241-D243 WeakPolarHBondContact CD-OD1 3.46Å; K241-D243 WeakPolarHBondContact CE-OD1 3.1Å; K241-D243 IonicContact NZ-OD1 3.57Å; K241-D243 PolarHBondContact NZ-OD1 3.39Å
242V95.3Very high92.5Very high24 Ų2463.6 Ų63.615%0.14535%0.348CS..  trans-120.891.8179.4-172.40000109.6F218 L226 T228 T244 V245F218-V242 HydrophobicContact CD1-CB 4.31Å; F218-V242 HydrophobicContact CD1-CG1 4.45Å; F218-V242 HydrophobicContact CD1-CG2 4.04Å; F218-V242 HydrophobicContact CE1-CB 4.24Å; F218-V242 HydrophobicContact CE1-CG1 3.94Å; F218-V242 HydrophobicContact CE1-CG2 3.97Å; L226-V242 PolarHBondContact O-N 2.8Å; T228-V242 HydrophobicContact CG2-CG2 3.6Å; V242-T244 WeakPolarHBondContact CG1-OG1 3.24Å; V242-T244 PolarHBondContact O-N 3.37Å; V242-V245 HydrophobicContact CG1-CB 4.33Å; V242-V245 HydrophobicContact CG1-CG2 3.84Å
243D92.7Very high92.9Very high122 Ų12262.3 Ų62.365%0.65234%0.339SS*.THydrogen-bonded Turntrans-74-11.3-178.4-62.5-60.4000113.8K241 V245K241-D243 WeakPolarHBondContact CD-OD1 3.46Å; K241-D243 WeakPolarHBondContact CE-OD1 3.1Å; K241-D243 IonicContact NZ-OD1 3.57Å; K241-D243 PolarHBondContact NZ-OD1 3.39Å; D243-V245 VanDerWaalsContact C-N 3.3Å
244T90.7Very high93.5Very high132 Ų13260.8 Ų60.881%0.8133%0.334SS*.THydrogen-bonded Turntrans-81.7-6.7178.954.60000113.8V242V242-T244 WeakPolarHBondContact CG1-OG1 3.24Å; V242-T244 PolarHBondContact O-N 3.37Å
245V92.2Very high94.2Very high32 Ų3256.3 Ų56.319%0.19430%0.302CS..SBendtrans-123.5142.1-179.7-170.10000108.5F218 L226 V242 D243F218-V245 HydrophobicContact CD2-CG1 4.06Å; F218-V245 HydrophobicContact CD2-CG2 4.47Å; F218-V245 HydrophobicContact CE1-CG2 4.26Å; F218-V245 HydrophobicContact CE2-CB 4.46Å; F218-V245 HydrophobicContact CE2-CG1 4.1Å; F218-V245 HydrophobicContact CE2-CG2 3.88Å; F218-V245 HydrophobicContact CZ-CG2 3.76Å; L226-V245 HydrophobicContact CD1-CB 3.78Å; L226-V245 HydrophobicContact CD1-CG1 3.43Å; L226-V245 VanDerWaalsContact CD1-CG1 3.43Å; V242-V245 HydrophobicContact CG1-CB 4.33Å; V242-V245 HydrophobicContact CG1-CG2 3.84Å; D243-V245 VanDerWaalsContact C-N 3.3Å
246T94.9Very high94.5Very high74 Ų7455.3 Ų55.345%0.45430%0.295SS..  trans-111.3155.5-176.775.90000110.6H188 L226 V248H188-T246 PolarHBondContact NE2-O 3.15Å; L226-T246 WeakPolarHBondContact CD1-O 3.28Å; T246-V248 PolarHBondContact O-N 3.2Å; T246-V248 WeakPolarHBondContact OG1-CB 3.22Å; T246-V248 PolarHBondContact OG1-N 3.12Å
247N97.8Very high94.8Very high19 Ų1950.4 Ų50.410%0.10227%0.265CS..SBendtrans-80.111.4171.669.8-23.8000113.5R148 V149 G224 L226 L249R148-N247 WeakPolarHBondContact CA-O 3.08Å; V149-N247 HydrophobicContact CG1-CB 4.29Å; V149-N247 PolarHBondContact N-O 3.43Å; V149-N247 WeakPolarHBondContact O-CB 3.27Å; V149-N247 PolarHBondContact O-ND2 3.36Å; G224-N247 VanDerWaalsContact O-CB 3.29Å; G224-N247 WeakPolarHBondContact O-CB 3.39Å; G224-N247 VanDerWaalsContact O-CG 3.29Å; G224-N247 PolarHBondContact O-ND2 3.04Å; L226-N247 HydrophobicContact CD2-CB 4.28Å; N247-L249 PolarHBondContact O-N 3.32Å
248V98Very high94.8Very high29 Ų2944.8 Ų44.818%0.17624%0.24CC..BIsolated β-bridgetrans-77.3116.4176.4-178.90000108.3L146 A147 R148 H188 T246 Q250L146-V248 HydrophobicContact CB-CG1 4.28Å; L146-V248 HydrophobicContact CD2-CG1 4Å; A147-V248 CarbonylContact O-C 3.58Å; A147-V248 WeakPolarHBondContact O-CA 3.27Å; R148-V248 HydrophobicContact CG-CG2 3.83Å; H188-V248 PolarHBondContact CE1-O 3.16Å; T246-V248 PolarHBondContact O-N 3.2Å; T246-V248 WeakPolarHBondContact OG1-CB 3.22Å; T246-V248 PolarHBondContact OG1-N 3.12Å; V248-Q250 PolarHBondContact O-N 3.09Å
249L97.3Very high94.5Very high9 Ų940.8 Ų40.85%0.04723%0.232CC..PPolyproline II helixtrans-66127.1179.2-58.3179.6000110.6I137 A147 V149 N247 T253 I255 Y264I137-L249 HydrophobicContact CD1-CD1 3.79Å; I137-L249 HydrophobicContact CG1-CD1 4.28Å; I137-L249 HydrophobicContact CG2-CD1 4.21Å; A147-L249 HydrophobicContact CB-CB 4.27Å; A147-L249 HydrophobicContact CB-CD1 4.22Å; A147-L249 PolarHBondContact O-N 3.43Å; V149-L249 HydrophobicContact CB-CD2 4.03Å; V149-L249 HydrophobicContact CB-CG 4.38Å; V149-L249 HydrophobicContact CG1-CD2 3.78Å; V149-L249 HydrophobicContact CG1-CG 4.49Å; N247-L249 PolarHBondContact O-N 3.32Å; L249-T253 HydrophobicContact CD2-CG2 3.71Å; L249-I255 HydrophobicContact CD1-CD1 3.95Å; L249-I255 HydrophobicContact CD2-CD1 3.83Å; L249-I255 HydrophobicContact CD2-CG1 4.16Å; L249-Y264 HydrophobicContact CB-CD1 3.47Å; L249-Y264 VanDerWaalsContact CB-CD1 3.47Å; L249-Y264 HydrophobicContact CB-CE1 3.5Å; L249-Y264 HydrophobicContact CB-CG 4.04Å; L249-Y264 HydrophobicContact CD1-CD1 4.29Å; L249-Y264 HydrophobicContact CD1-CD2 4.06Å; L249-Y264 HydrophobicContact CD1-CE2 4.34Å; L249-Y264 HydrophobicContact CD1-CG 4.01Å; L249-Y264 HydrophobicContact CG-CD1 4.45Å
250Q92.7Very high94.4Very high86 Ų8640.3 Ų40.340%0.40223%0.227SC..PPolyproline II helixtrans-103.6152.7176.5-55.6171.310.900109.3V248 G252 T253 Y264V248-Q250 PolarHBondContact O-N 3.09Å; Q250-G252 PolarHBondContact O-N 3.31Å; Q250-G252 VanDerWaalsContact O-N 3.12Å; Q250-T253 PolarHBondContact N-OG1 2.77Å; Q250-T253 VanDerWaalsContact O-CB 3.26Å; Q250-T253 WeakPolarHBondContact O-CB 3.2Å; Q250-T253 PolarHBondContact O-N 3.44Å; Q250-T253 PolarHBondContact O-OG1 3.16Å; Q250-Y264 WeakPolarHBondContact O-CD1 3.4Å
251D92Very high94.3Very high52 Ų5234.7 Ų34.728%0.27820%0.197SC..THydrogen-bonded Turntrans-54.2122.6175.3-171.352.6000110.7P189 R265 T266 G269P189-D251 WeakPolarHBondContact CG-O 3.3Å; D251-R265 WeakPolarHBondContact OD1-CA 3.37Å; D251-R265 WeakPolarHBondContact OD1-CB 3.19Å; D251-R265 WeakPolarHBondContact OD1-CD 3.18Å; D251-R265 IonicContact OD1-CZ 3.85Å; D251-R265 IonicContact OD1-NE 3.95Å; D251-R265 PolarHBondContact OD1-NE 3.05Å; D251-R265 IonicContact OD1-NH2 2.66Å; D251-R265 IonicContact OD2-CZ 3.42Å; D251-R265 IonicContact OD2-NE 2.66Å; D251-R265 PolarHBondContact OD2-NE 2.72Å; D251-R265 IonicContact OD2-NH2 3.23Å; D251-R265 PolarHBondContact OD2-NH2 3.12Å; D251-T266 HydrophobicContact CB-CG2 3.94Å; D251-T266 PolarHBondContact OD1-N 2.8Å; D251-G269 WeakPolarHBondContact OD1-CA 3.42Å; D251-G269 WeakPolarHBondContact OD2-CA 3.5Å
252G92.6Very high94.3Very high8 Ų830.3 Ų30.38%0.08218%0.178CC..THydrogen-bonded Turntrans90.45.6-175.900000115.4Q250 L254 Y264Q250-G252 PolarHBondContact O-N 3.31Å; Q250-G252 VanDerWaalsContact O-N 3.12Å; G252-L254 PolarHBondContact O-N 2.68Å; G252-Y264 WeakPolarHBondContact CA-O 3.43Å; G252-Y264 PolarHBondContact N-O 2.79Å
253T95.9Very high94.4Very high0 Ų029.3 Ų29.30%017%0.172CC..  trans-61.1130.8174.6-62.60000110.6I186 L187 H188 L249 Q250 I255 Y264I186-T253 HydrophobicContact CB-CG2 4.36Å; L187-T253 WeakPolarHBondContact O-CA 3.26Å; H188-T253 PolarHBondContact ND1-OG1 2.81Å; L249-T253 HydrophobicContact CD2-CG2 3.71Å; Q250-T253 PolarHBondContact N-OG1 2.77Å; Q250-T253 VanDerWaalsContact O-CB 3.26Å; Q250-T253 WeakPolarHBondContact O-CB 3.2Å; Q250-T253 PolarHBondContact O-N 3.44Å; Q250-T253 PolarHBondContact O-OG1 3.16Å; T253-I255 HydrophobicContact CG2-CG1 4.42Å; T253-Y264 PolarHBondContact O-N 3.4Å
254L97.1Very high94.5Very high1 Ų123.7 Ų23.71%0.00514%0.142CC..EExtended strand (participates in β ladder)trans-91.2137.7170.3-62.4177.1000110L15 I186 L187 W217 G252 T261 L262 L263 W407 I410 L412L15-L254 HydrophobicContact CD1-CD2 4.36Å; I186-L254 CarbonylContact C-O 3.1Å; I186-L254 WeakPolarHBondContact CA-O 3.32Å; L187-L254 HydrophobicContact CB-CB 4.38Å; L187-L254 HydrophobicContact CD2-CD1 4.19Å; L187-L254 HydrophobicContact CD2-CG 4.49Å; L187-L254 PolarHBondContact N-O 2.87Å; L187-L254 PolarHBondContact O-N 2.52Å; W217-L254 HydrophobicContact CH2-CB 3.65Å; W217-L254 HydrophobicContact CH2-CD1 4.24Å; W217-L254 HydrophobicContact CZ2-CB 4.41Å; W217-L254 HydrophobicContact CZ2-CD1 4.24Å; W217-L254 HydrophobicContact CZ3-CB 4.21Å; G252-L254 PolarHBondContact O-N 2.68Å; L254-T261 HydrophobicContact CB-CG2 4.14Å; L254-T261 HydrophobicContact CD2-CG2 4.27Å; L254-L262 CarbonylContact C-O 3.58Å; L254-L262 VanDerWaalsContact CA-O 3.27Å; L254-L262 WeakPolarHBondContact CA-O 3.18Å; L254-L263 HydrophobicContact CD2-CB 4.19Å; L254-L263 HydrophobicContact CD2-CD1 3.78Å; L254-W407 HydrophobicContact CD1-CZ3 4.26Å; L254-W407 HydrophobicContact CD2-CH2 4.01Å; L254-W407 HydrophobicContact CD2-CZ3 4.2Å; L254-I410 HydrophobicContact CD1-CD1 4.47Å; L254-I410 HydrophobicContact CD1-CG2 3.7Å; L254-L412 HydrophobicContact CD1-CD2 3.73Å
255I97.8Very high94.7Very high0 Ų018.6 Ų18.60%011%0.108CC..EExtended strand (participates in β ladder)trans-124114.4175.7-49.6173.5000107.6L12 I137 I184 L185 I186 L249 T253 L257 T261 L262L12-I255 HydrophobicContact CD2-CD1 4.01Å; I137-I255 HydrophobicContact CD1-CD1 4.38Å; I184-I255 HydrophobicContact CG2-CG2 4.07Å; L185-I255 CarbonylContact O-C 3.48Å; L185-I255 WeakPolarHBondContact O-CA 3.33Å; I186-I255 HydrophobicContact CG2-CB 4.46Å; I186-I255 HydrophobicContact CG2-CG1 4.13Å; I186-I255 HydrophobicContact CG2-CG2 4.27Å; L249-I255 HydrophobicContact CD1-CD1 3.95Å; L249-I255 HydrophobicContact CD2-CD1 3.83Å; L249-I255 HydrophobicContact CD2-CG1 4.16Å; T253-I255 HydrophobicContact CG2-CG1 4.42Å; I255-L257 HydrophobicContact CG2-CD2 3.94Å; I255-T261 CarbonylContact O-C 3.53Å; I255-T261 WeakPolarHBondContact O-CA 3.2Å; I255-L262 HydrophobicContact CB-CB 4.32Å; I255-L262 PolarHBondContact N-O 2.85Å; I255-L262 PolarHBondContact O-N 3.08Å
256D96Very high94.7Very high4 Ų418.8 Ų18.82%0.02111%0.109CC..EExtended strand (participates in β ladder)trans-98.9123.5176.6-171.689.8000111.5L185 W217 R233 C258 T261 P413L185-D256 HydrophobicContact CB-CB 4.2Å; L185-D256 PolarHBondContact N-O 2.66Å; L185-D256 PolarHBondContact O-N 2.87Å; W217-D256 HydrophobicContact CH2-CB 4.09Å; W217-D256 HydrophobicContact CZ3-CB 3.81Å; R233-D256 IonicContact CZ-OD2 3.03Å; R233-D256 IonicContact NH1-OD2 3.78Å; R233-D256 PolarHBondContact NH1-OD2 2.76Å; R233-D256 IonicContact NH2-OD2 2.85Å; R233-D256 PolarHBondContact NH2-OD2 2.78Å; D256-C258 WeakPolarHBondContact OD2-CA 3.23Å; D256-C258 PolarHBondContact OD2-N 3.24Å; D256-T261 PolarHBondContact OD1-OG1 3.41Å; D256-P413 HydrophobicContact CB-CG 4.02Å
257L95.1Very high94.5Very high1 Ų116.5 Ų16.51%0.00510%0.097CC..  trans-99.212-176-55.1-177.3000113.6I93 V105 I130 A134 I184 I255 A260 L262I93-L257 HydrophobicContact CG2-CD1 3.78Å; V105-L257 HydrophobicContact CB-CD1 4.22Å; V105-L257 HydrophobicContact CG1-CD1 4.27Å; V105-L257 HydrophobicContact CG2-CD1 4.24Å; I130-L257 HydrophobicContact CG1-CB 4.43Å; I130-L257 HydrophobicContact CG2-CB 4.15Å; A134-L257 HydrophobicContact CB-CD2 4.25Å; I184-L257 HydrophobicContact CD1-CD2 3.77Å; I255-L257 HydrophobicContact CG2-CD2 3.94Å; L257-A260 PolarHBondContact N-O 2.94Å; L257-L262 HydrophobicContact CD1-CD1 3.88Å; L257-L262 HydrophobicContact CD1-CG 4.21Å; L257-L262 HydrophobicContact CG-CD1 4.39Å; L257-L262 HydrophobicContact CG-CG 4.49Å
258C90.7Very high94Very high15 Ų1521.3 Ų21.310%0.10112%0.123CC..SBendtrans64.383.4-168.5-158.80000112.3T129 I130 N182 D256T129-C258 CarbonylContact C-O 3.52Å; T129-C258 WeakPolarHBondContact CB-O 3.38Å; T129-C258 VanDerWaalsContact OG1-C 3.3Å; T129-C258 PolarHBondContact OG1-O 3.27Å; I130-C258 WeakPolarHBondContact CA-O 3.33Å; I130-C258 WeakPolarHBondContact CG1-O 3.33Å; I130-C258 PolarHBondContact N-O 3.05Å; N182-C258 HydrophobicContact CB-CB 3.86Å; D256-C258 WeakPolarHBondContact OD2-CA 3.23Å; D256-C258 PolarHBondContact OD2-N 3.24Å
259G89Confident93.4Very high22 Ų2220.2 Ų20.223%0.22712%0.118CC..SBendtrans117.3-18.2178.500000113.8D107 T108D107-G259 WeakPolarHBondContact CA-O 3.43Å; T108-G259 PolarHBondContact N-O 3.04Å; T108-G259 PolarHBondContact OG1-O 2.94Å
260A91.8Very high92.7Very high0 Ų020.1 Ų20.10%012%0.117CC..  trans-143.1143.5166.700000110.3V14 V105 T108 I130 L257V14-A260 HydrophobicContact CG1-CB 4.33Å; V105-A260 HydrophobicContact CG1-CB 3.79Å; T108-A260 HydrophobicContact CG2-CB 4.09Å; I130-A260 HydrophobicContact CD1-CB 3.67Å; L257-A260 PolarHBondContact N-O 2.94Å
261T94.7Very high92.1Very high6 Ų618.5 Ų18.54%0.03712%0.116CC..EExtended strand (participates in β ladder)trans-110.7131.5172.8-46.90000109.3L15 W217 L254 I255 D256 L412L15-T261 HydrophobicContact CD2-CG2 4.45Å; L15-T261 PolarHBondContact N-O 3.21Å; W217-T261 HydrophobicContact CH2-CG2 4.14Å; L254-T261 HydrophobicContact CB-CG2 4.14Å; L254-T261 HydrophobicContact CD2-CG2 4.27Å; I255-T261 CarbonylContact O-C 3.53Å; I255-T261 WeakPolarHBondContact O-CA 3.2Å; D256-T261 PolarHBondContact OD1-OG1 3.41Å; T261-L412 HydrophobicContact CG2-CD1 4.45Å; T261-L412 HydrophobicContact CG2-CD2 4.39Å
262L96.4Very high91.1Very high0 Ų021.8 Ų21.80%013%0.133CC..EExtended strand (participates in β ladder)trans-102.3143175-50.6-178.2000109.6L12 I13 V14 I93 V105 L254 I255 L257L12-L262 HydrophobicContact CB-CD1 4.49Å; L12-L262 HydrophobicContact CD1-CD1 4.34Å; L12-L262 HydrophobicContact CD2-CD1 4.45Å; I13-L262 CarbonylContact O-C 3.58Å; I13-L262 WeakPolarHBondContact O-CA 3.15Å; V14-L262 HydrophobicContact CB-CD2 4.14Å; V14-L262 HydrophobicContact CG1-CD2 4.21Å; V14-L262 HydrophobicContact CG2-CD2 3.62Å; I93-L262 HydrophobicContact CD1-CD1 4.43Å; I93-L262 HydrophobicContact CG2-CD1 4.31Å; V105-L262 HydrophobicContact CG1-CD2 4.27Å; V105-L262 HydrophobicContact CG2-CD2 4.34Å; L254-L262 CarbonylContact C-O 3.58Å; L254-L262 VanDerWaalsContact CA-O 3.27Å; L254-L262 WeakPolarHBondContact CA-O 3.18Å; I255-L262 HydrophobicContact CB-CB 4.32Å; I255-L262 PolarHBondContact N-O 2.85Å; I255-L262 PolarHBondContact O-N 3.08Å; L257-L262 HydrophobicContact CD1-CD1 3.88Å; L257-L262 HydrophobicContact CD1-CG 4.21Å; L257-L262 HydrophobicContact CG-CD1 4.39Å; L257-L262 HydrophobicContact CG-CG 4.49Å
263L95.9Very high89.8Confident4 Ų421.6 Ų21.62%0.02113%0.131CC..EExtended strand (participates in β ladder)trans-99.8121.4163.6177.967.1000108.5L12 I13 L15 L254 R265 A380 F381L12-L263 CarbonylContact C-O 3.55Å; L12-L263 WeakPolarHBondContact CA-O 3.29Å; I13-L263 HydrophobicContact CB-CB 4.48Å; I13-L263 PolarHBondContact N-O 2.87Å; I13-L263 PolarHBondContact O-N 2.96Å; L15-L263 HydrophobicContact CD1-CB 3.9Å; L254-L263 HydrophobicContact CD2-CB 4.19Å; L254-L263 HydrophobicContact CD2-CD1 3.78Å; L263-R265 HydrophobicContact CD2-CG 4.15Å; L263-R265 HydrophobicContact CG-CG 4.12Å; L263-A380 HydrophobicContact CD2-CB 4.3Å; L263-A380 WeakPolarHBondContact CD2-O 3.21Å; L263-F381 HydrophobicContact CB-CE1 4.19Å; L263-F381 HydrophobicContact CD2-CD1 3.48Å; L263-F381 VanDerWaalsContact CD2-CD1 3.48Å; L263-F381 HydrophobicContact CD2-CE1 3.69Å
264Y96.8Very high87.8Confident4 Ų422.6 Ų22.62%0.01614%0.137CC..EExtended strand (participates in β ladder)trans-87128.5168174.8-108.2000110E11 L12 L34 L249 Q250 G252 T253 T266E11-Y264 WeakPolarHBondContact O-CA 3.4Å; L12-Y264 HydrophobicContact CD2-CD2 3.9Å; L12-Y264 HydrophobicContact CD2-CG 4.39Å; L34-Y264 HydrophobicContact CD1-CD2 3.94Å; L34-Y264 HydrophobicContact CD1-CE2 3.54Å; L249-Y264 HydrophobicContact CB-CD1 3.47Å; L249-Y264 VanDerWaalsContact CB-CD1 3.47Å; L249-Y264 HydrophobicContact CB-CE1 3.5Å; L249-Y264 HydrophobicContact CB-CG 4.04Å; L249-Y264 HydrophobicContact CD1-CD1 4.29Å; L249-Y264 HydrophobicContact CD1-CD2 4.06Å; L249-Y264 HydrophobicContact CD1-CE2 4.34Å; L249-Y264 HydrophobicContact CD1-CG 4.01Å; L249-Y264 HydrophobicContact CG-CD1 4.45Å; Q250-Y264 WeakPolarHBondContact O-CD1 3.4Å; G252-Y264 WeakPolarHBondContact CA-O 3.43Å; G252-Y264 PolarHBondContact N-O 2.79Å; T253-Y264 PolarHBondContact O-N 3.4Å; Y264-T266 HydrophobicContact CE1-CG2 3.74Å
265R93.3Very high85Confident25 Ų2524.9 Ų24.99%0.09415%0.151CC..EExtended strand (participates in β ladder)trans-120.2134.8168.9-58.3-60.5-56.7-102.90.1109.7G10 E11 I13 D251 L263 G269 I270 S273 A380G10-R265 CarbonylContact C-O 3.58Å; G10-R265 WeakPolarHBondContact CA-O 3.44Å; E11-R265 PolarHBondContact N-O 3Å; E11-R265 PolarHBondContact O-N 3.49Å; I13-R265 HydrophobicContact CD1-CB 4.29Å; I13-R265 HydrophobicContact CD1-CG 3.79Å; D251-R265 WeakPolarHBondContact OD1-CA 3.37Å; D251-R265 WeakPolarHBondContact OD1-CB 3.19Å; D251-R265 WeakPolarHBondContact OD1-CD 3.18Å; D251-R265 IonicContact OD1-CZ 3.85Å; D251-R265 IonicContact OD1-NE 3.95Å; D251-R265 PolarHBondContact OD1-NE 3.05Å; D251-R265 IonicContact OD1-NH2 2.66Å; D251-R265 IonicContact OD2-CZ 3.42Å; D251-R265 IonicContact OD2-NE 2.66Å; D251-R265 PolarHBondContact OD2-NE 2.72Å; D251-R265 IonicContact OD2-NH2 3.23Å; D251-R265 PolarHBondContact OD2-NH2 3.12Å; L263-R265 HydrophobicContact CD2-CG 4.15Å; L263-R265 HydrophobicContact CG-CG 4.12Å; R265-G269 PolarHBondContact NH2-O 2.78Å; R265-I270 HydrophobicContact CB-CD1 4.15Å; R265-I270 HydrophobicContact CB-CG1 3.49Å; R265-I270 VanDerWaalsContact CB-CG1 3.49Å; R265-I270 HydrophobicContact CG-CG1 4.46Å; R265-S273 PolarHBondContact NH1-OG 3.14Å; R265-A380 HydrophobicContact CG-CB 4.24Å; R265-A380 PolarHBondContact NH1-O 2.98Å
266T92.9Very high81.8Confident35 Ų3529.3 Ų29.322%0.21517%0.174CC..EExtended strand (participates in β ladder)trans-71160.9172.460.10000109.9D251 Y264 D268 G269 I270D251-T266 HydrophobicContact CB-CG2 3.94Å; D251-T266 PolarHBondContact OD1-N 2.8Å; Y264-T266 HydrophobicContact CE1-CG2 3.74Å; T266-D268 PolarHBondContact O-N 2.93Å; T266-G269 WeakPolarHBondContact O-CA 3.49Å; T266-G269 PolarHBondContact O-N 2.82Å; T266-G269 PolarHBondContact OG1-N 3.38Å; T266-I270 WeakPolarHBondContact O-CD1 3.43Å; T266-I270 VanDerWaalsContact O-CG1 3.26Å; T266-I270 WeakPolarHBondContact O-CG1 3.38Å; T266-I270 PolarHBondContact O-N 2.97Å
267A91Very high78.5Confident26 Ų2638.9 Ų38.922%0.21522%0.215CC..Hα-helixtrans-54.7-41.7174.200000112.5K8 Y9 S271K8-A267 VanDerWaalsContact O-CB 3.22Å; K8-A267 WeakPolarHBondContact O-CB 3.49Å; Y9-A267 PolarHBondContact O-N 3.29Å; A267-S271 WeakPolarHBondContact O-CB 3.28Å; A267-S271 PolarHBondContact O-N 2.84Å; A267-S271 PolarHBondContact O-OG 2.97Å
268D86.8Confident75.2Confident120 Ų12045.1 Ų45.164%0.64225%0.248SC*.Hα-helixtrans-65-42.7173.5-69.5-17.3000111.8T266 I270 S271 N272T266-D268 PolarHBondContact O-N 2.93Å; D268-I270 PolarHBondContact O-N 2.83Å; D268-S271 CarbonylContact O-C 3.53Å; D268-S271 PolarHBondContact O-N 2.79Å; D268-N272 WeakPolarHBondContact O-CB 3.26Å; D268-N272 PolarHBondContact O-N 2.86Å; D268-N272 PolarHBondContact O-ND2 3.11Å
269G84.8Confident72.4Confident6 Ų649.2 Ų49.26%0.06227%0.274CS..Hα-helixtrans-62.8-40.1178.100000112.9D251 R265 T266 N272 S273D251-G269 WeakPolarHBondContact OD1-CA 3.42Å; D251-G269 WeakPolarHBondContact OD2-CA 3.5Å; R265-G269 PolarHBondContact NH2-O 2.78Å; T266-G269 WeakPolarHBondContact O-CA 3.49Å; T266-G269 PolarHBondContact O-N 2.82Å; T266-G269 PolarHBondContact OG1-N 3.38Å; G269-N272 CarbonylContact O-C 3.57Å; G269-N272 PolarHBondContact O-N 3.04Å; G269-S273 PolarHBondContact O-N 3.39Å
270I83.5Confident69.8Low8 Ų851.9 Ų51.94%0.04129%0.289CS..Hα-helixtrans-65.4-42.1173.6-62.7159.2000110.2E11 R265 T266 D268 N272 S273 N292E11-I270 HydrophobicContact CB-CD1 3.33Å; E11-I270 HydrophobicContact CB-CG1 4.3Å; R265-I270 HydrophobicContact CB-CD1 4.15Å; R265-I270 HydrophobicContact CB-CG1 3.49Å; R265-I270 VanDerWaalsContact CB-CG1 3.49Å; R265-I270 HydrophobicContact CG-CG1 4.46Å; T266-I270 WeakPolarHBondContact O-CD1 3.43Å; T266-I270 VanDerWaalsContact O-CG1 3.26Å; T266-I270 WeakPolarHBondContact O-CG1 3.38Å; T266-I270 PolarHBondContact O-N 2.97Å; D268-I270 PolarHBondContact O-N 2.83Å; I270-N272 PolarHBondContact O-N 3.4Å; I270-S273 PolarHBondContact O-N 3.26Å; I270-N292 PolarHBondContact O-ND2 2.72Å
271S80.8Confident67.2Low52 Ų5260.7 Ų60.736%0.36433%0.327SS..Hα-helixtrans-69.3-20.8179.1-54.80000112.7A267 D268 V275A267-S271 WeakPolarHBondContact O-CB 3.28Å; A267-S271 PolarHBondContact O-N 2.84Å; A267-S271 PolarHBondContact O-OG 2.97Å; D268-S271 CarbonylContact O-C 3.53Å; D268-S271 PolarHBondContact O-N 2.79Å; S271-V275 VanDerWaalsContact O-CG2 3.29Å; S271-V275 WeakPolarHBondContact O-CG2 3.44Å
272N70.3Confident64.3Low121 Ų12167.5 Ų67.565%0.64736%0.362SS*.Hα-helixtrans-107.2-3.4177.3-69.9-63.3000114.5D268 G269 I270D268-N272 WeakPolarHBondContact O-CB 3.26Å; D268-N272 PolarHBondContact O-N 2.86Å; D268-N272 PolarHBondContact O-ND2 3.11Å; G269-N272 CarbonylContact O-C 3.57Å; G269-N272 PolarHBondContact O-N 3.04Å; I270-N272 PolarHBondContact O-N 3.4Å
273S65.6Low61.4Low4 Ų472.4 Ų72.43%0.02839%0.392CS..SBendtrans-49.5141.9162.3-97.20000107.4R265 G269 I270 V275 N292R265-S273 PolarHBondContact NH1-OG 3.14Å; G269-S273 PolarHBondContact O-N 3.39Å; I270-S273 PolarHBondContact O-N 3.26Å; S273-V275 WeakPolarHBondContact O-CG1 3.13Å; S273-V275 PolarHBondContact O-N 3.05Å; S273-N292 VanDerWaalsContact CB-ND2 3.34Å; S273-N292 WeakPolarHBondContact CB-ND2 3.45Å
274P52.8Low58.6Low20 Ų2082.2 Ų82.213%0.1344%0.435CS..SBendtrans-29.999.5-168.22.6-21000113.6E295 H382 S385P274-E295 VanDerWaalsContact O-OE2 3.1Å; P274-H382 WeakPolarHBondContact CD-O 3.5Å; P274-H382 HydrophobicContact CG-CB 3.7Å; P274-S385 WeakPolarHBondContact CB-OG 3.47Å
275V40.1Very low55.8Low49 Ų4985.9 Ų85.930%0.29746%0.46SS..  trans-124.1122.5176.9-82.30000106.8S271 S273 F277 N292 E295S271-V275 VanDerWaalsContact O-CG2 3.29Å; S271-V275 WeakPolarHBondContact O-CG2 3.44Å; S273-V275 WeakPolarHBondContact O-CG1 3.13Å; S273-V275 PolarHBondContact O-N 3.05Å; V275-F277 PolarHBondContact O-N 2.87Å; V275-N292 WeakPolarHBondContact CG1-OD1 3.45Å; V275-E295 WeakPolarHBondContact CA-OE2 3.4Å; V275-E295 PolarHBondContact N-OE2 3.48Å
276I30Very low53.2Low94 Ų9489 Ų8948%0.48250%0.5SS..  trans-71.6126.4160.3-68.8160.3000106.5L278 E295I276-L278 HydrophobicContact CG2-CD2 4.36Å; I276-L278 HydrophobicContact CG2-CG 3.85Å; I276-L278 PolarHBondContact O-N 2.74Å; I276-E295 HydrophobicContact CD1-CG 4.23Å; I276-E295 VanDerWaalsContact CG1-OE1 3.28Å; I276-E295 WeakPolarHBondContact CG1-OE1 3.47Å; I276-E295 PolarHBondContact N-OE2 2.93Å
277F27.1Very low50.8Low205 Ų20593.4 Ų93.490%0.89952%0.516SS*.  trans-60.975.7156.7-126.4-86000108.6V275V275-F277 PolarHBondContact O-N 2.87Å
278L26.2Very low48.7Very low132 Ų13293.8 Ų93.869%0.69152%0.517SS*.  trans-81.1129156.3-78.3173.5000105.1I276 C280I276-L278 HydrophobicContact CG2-CD2 4.36Å; I276-L278 HydrophobicContact CG2-CG 3.85Å; I276-L278 PolarHBondContact O-N 2.74Å; L278-C280 PolarHBondContact O-N 3.16Å
279P29.8Very low46.8Very low101 Ų10190.3 Ų90.366%0.65650%0.501SS*.  trans-63.790.5172.825.5-31000108.2F281P279-F281 HydrophobicContact CB-CD2 4.22Å; P279-F281 HydrophobicContact CB-CE2 4.1Å; P279-F281 PolarHBondContact O-N 2.66Å
280C35.7Very low44.8Very low78 Ų7897.4 Ų97.453%0.52753%0.53SS..  trans-78.178.9172.4-169.60000107L278 I282L278-C280 PolarHBondContact O-N 3.16Å; C280-I282 PolarHBondContact O-N 3.17Å; C280-I282 PolarHBondContact SG-O 2.83Å; C280-I282 VanDerWaalsContact SG-O 3.41Å
281F37.8Very low43.1Very low184 Ų184101.5 Ų101.581%0.80755%0.549SS*.  trans-65.4115.1155.3-71.5-85.6000105.4P279P279-F281 HydrophobicContact CB-CD2 4.22Å; P279-F281 HydrophobicContact CB-CE2 4.1Å; P279-F281 PolarHBondContact O-N 2.66Å
282I32.9Very low42.2Very low149 Ų14999.2 Ų99.276%0.76453%0.533SS*.SBendtrans91.188179.5-43.3156.7000114.1C280C280-I282 PolarHBondContact O-N 3.17Å; C280-I282 PolarHBondContact SG-O 2.83Å; C280-I282 VanDerWaalsContact SG-O 3.41Å
283T34.8Very low42.1Very low103 Ų10396.5 Ų96.563%0.63252%0.518SS*.  -175.8121.8112.726.70000112.1C285T283-C285 PolarHBondContact O-N 3.14Å
284F38.6Very low42.3Very low211 Ų211101.4 Ų101.493%0.92554%0.54SS*.  trans-81.582.2171.4-132.9-94.7000108.4
285C36.1Very low43.3Very low81 Ų81101.1 Ų101.155%0.54754%0.537SS..SBendtrans-162.2130.8171.3-165.90000110T283 K287T283-C285 PolarHBondContact O-N 3.14Å; C285-K287 HydrophobicContact CB-CD 4.39Å; C285-K287 HydrophobicContact CB-CG 4.25Å; C285-K287 PolarHBondContact O-N 3.46Å
286G40.2Very low45.3Very low91 Ų9199.5 Ų99.594%0.93853%0.527SS*.  trans-62.869.2-177.100000115.3
287K42.2Very low48Very low127 Ų12797.4 Ų97.455%0.55252%0.515SS*.  trans-116.133.2-172.6-69.1-174.4176.2-179.40113.8C285 T289 F290 Q291C285-K287 HydrophobicContact CB-CD 4.39Å; C285-K287 HydrophobicContact CB-CG 4.25Å; C285-K287 PolarHBondContact O-N 3.46Å; K287-T289 PolarHBondContact O-N 2.95Å; K287-F290 HydrophobicContact CB-CB 4.29Å; K287-F290 PolarHBondContact O-N 3.13Å; K287-F290 VanDerWaalsContact O-N 3.16Å; K287-Q291 PolarHBondContact O-N 2.82Å
288S47.5Very low50.8Low33 Ų3391.4 Ų91.423%0.23149%0.492CS..Hα-helixtrans-59.9-45.3-177.154.20000113F290 Q291 N292S288-F290 PolarHBondContact O-N 2.98Å; S288-F290 VanDerWaalsContact O-N 3.16Å; S288-Q291 PolarHBondContact O-N 3.41Å; S288-Q291 VanDerWaalsContact O-N 3.09Å; S288-N292 PolarHBondContact O-N 3.25Å; S288-N292 PolarHBondContact O-OD1 2.8Å; S288-N292 VanDerWaalsContact O-OD1 3.05Å
289T45.2Very low53.6Low48 Ų4885.8 Ų85.829%0.29446%0.464SS..Hα-helixtrans-59.8-30.8177.5-46.80000113.1K287 L293K287-T289 PolarHBondContact O-N 2.95Å; T289-L293 PolarHBondContact O-N 3.42Å
290F44.1Very low56.5Low154 Ų15481.1 Ų81.168%0.67543%0.433SS*.Hα-helixtrans-73.1-33.7179.5-143.1-87.1000111.7K287 S288 Q294K287-F290 HydrophobicContact CB-CB 4.29Å; K287-F290 PolarHBondContact O-N 3.13Å; K287-F290 VanDerWaalsContact O-N 3.16Å; S288-F290 PolarHBondContact O-N 2.98Å; S288-F290 VanDerWaalsContact O-N 3.16Å; F290-Q294 WeakPolarHBondContact O-CB 3.28Å; F290-Q294 PolarHBondContact O-N 3.16Å
291Q47.9Very low59.1Low94 Ų9481.3 Ų81.344%0.43943%0.429SS..Hα-helixtrans-68.4-42.7176.9-69.3178-19.200111.6K287 S288 L293 Q294 E295K287-Q291 PolarHBondContact O-N 2.82Å; S288-Q291 PolarHBondContact O-N 3.41Å; S288-Q291 VanDerWaalsContact O-N 3.09Å; Q291-L293 PolarHBondContact O-N 3.46Å; Q291-Q294 WeakPolarHBondContact O-CB 3.4Å; Q291-Q294 PolarHBondContact O-N 2.78Å; Q291-E295 PolarHBondContact O-N 3.23Å; Q291-E295 VanDerWaalsContact O-N 3.13Å
292N61.6Low61.6Low5 Ų580 Ų803%0.02742%0.418CS..Hα-helixtrans-65.8-40.7-177.9-54.54.1000112.3I270 S273 V275 S288 E295 L296 P379I270-N292 PolarHBondContact O-ND2 2.72Å; S273-N292 VanDerWaalsContact CB-ND2 3.34Å; S273-N292 WeakPolarHBondContact CB-ND2 3.45Å; V275-N292 WeakPolarHBondContact CG1-OD1 3.45Å; S288-N292 PolarHBondContact O-N 3.25Å; S288-N292 PolarHBondContact O-OD1 2.8Å; S288-N292 VanDerWaalsContact O-OD1 3.05Å; N292-E295 PolarHBondContact O-N 2.98Å; N292-L296 PolarHBondContact O-N 2.7Å; N292-P379 HydrophobicContact CB-CB 3.76Å; N292-P379 HydrophobicContact CB-CG 4.22Å
293L68.1Low64.3Low64 Ų6474.7 Ų74.734%0.33539%0.392SS..Hα-helixtrans-66.8-39.7176.8-172.9138.1000111T289 Q291 E295 L296 E297 P379T289-L293 PolarHBondContact O-N 3.42Å; Q291-L293 PolarHBondContact O-N 3.46Å; L293-E295 PolarHBondContact O-N 2.69Å; L293-L296 PolarHBondContact O-N 3.06Å; L293-E297 VanDerWaalsContact CD2-CD 3.49Å; L293-E297 HydrophobicContact CD2-CG 4.14Å; L293-E297 VanDerWaalsContact CD2-OE1 3.23Å; L293-E297 WeakPolarHBondContact CD2-OE1 3.44Å; L293-E297 WeakPolarHBondContact O-CB 3.33Å; L293-E297 VanDerWaalsContact O-CG 3.23Å; L293-E297 WeakPolarHBondContact O-CG 3.26Å; L293-E297 PolarHBondContact O-N 3.48Å; L293-P379 HydrophobicContact CB-CG 4.17Å
294Q70.5Confident67.1Low107 Ų10771.3 Ų71.350%0.537%0.369SS..Hα-helixtrans-59.7-36.5175.8-171175.74.300112F290 Q291 N298F290-Q294 WeakPolarHBondContact O-CB 3.28Å; F290-Q294 PolarHBondContact O-N 3.16Å; Q291-Q294 WeakPolarHBondContact O-CB 3.4Å; Q291-Q294 PolarHBondContact O-N 2.78Å; Q294-N298 WeakPolarHBondContact O-CB 3.3Å; Q294-N298 PolarHBondContact O-N 3.35Å; Q294-N298 PolarHBondContact O-ND2 2.79Å; Q294-N298 VanDerWaalsContact O-ND2 3.16Å; Q294-N298 PolarHBondContact O-OD1 3.34Å
295E73.4Confident69.6Low14 Ų1464.8 Ų64.87%0.06536%0.355CS..Hα-helixtrans-69.3-48.7176.8-177.2174.1167.500113P274 V275 I276 Q291 N292 L293 E297 N298 V299 S385P274-E295 VanDerWaalsContact O-OE2 3.1Å; V275-E295 WeakPolarHBondContact CA-OE2 3.4Å; V275-E295 PolarHBondContact N-OE2 3.48Å; I276-E295 HydrophobicContact CD1-CG 4.23Å; I276-E295 VanDerWaalsContact CG1-OE1 3.28Å; I276-E295 WeakPolarHBondContact CG1-OE1 3.47Å; I276-E295 PolarHBondContact N-OE2 2.93Å; Q291-E295 PolarHBondContact O-N 3.23Å; Q291-E295 VanDerWaalsContact O-N 3.13Å; N292-E295 PolarHBondContact O-N 2.98Å; L293-E295 PolarHBondContact O-N 2.69Å; E295-E297 PolarHBondContact O-N 3.02Å; E295-N298 CarbonylContact O-C 3.58Å; E295-N298 WeakPolarHBondContact O-CA 3.11Å; E295-N298 WeakPolarHBondContact O-CB 3.36Å; E295-N298 PolarHBondContact O-N 3.43Å; E295-V299 HydrophobicContact CG-CG2 4.45Å; E295-V299 WeakPolarHBondContact O-CG2 3.23Å; E295-V299 PolarHBondContact O-N 3.31Å; E295-S385 WeakPolarHBondContact OE1-CB 3.26Å; E295-S385 PolarHBondContact OE1-OG 2.79Å
296L82Confident72.2Confident14 Ų1463.3 Ų63.37%0.07335%0.353CS..Hα-helixtrans-58.4-39.3178.2-16862.2000111N292 L293 V299 L300 M375 G376 M377 P379N292-L296 PolarHBondContact O-N 2.7Å; L293-L296 PolarHBondContact O-N 3.06Å; L296-V299 PolarHBondContact O-N 2.87Å; L296-L300 WeakPolarHBondContact O-CB 3.45Å; L296-L300 PolarHBondContact O-N 2.85Å; L296-M375 HydrophobicContact CD1-CE 3.37Å; L296-M375 HydrophobicContact CD2-CE 4.43Å; L296-M375 HydrophobicContact CG-CE 3.99Å; L296-G376 WeakPolarHBondContact CD2-O 3.38Å; L296-M377 HydrophobicContact CD2-CE 4.36Å; L296-M377 WeakPolarHBondContact CD2-O 3.21Å; L296-M377 HydrophobicContact CD2-SD 4.39Å; L296-P379 HydrophobicContact CD2-CG 4.36Å
297E85.9Confident74.7Confident51 Ų5166.3 Ų66.324%0.23834%0.336CS..Hα-helixtrans-62.7-42170.8-71.3-172.3165.800112.4L293 E295 L300 N301 K321 M377L293-E297 VanDerWaalsContact CD2-CD 3.49Å; L293-E297 HydrophobicContact CD2-CG 4.14Å; L293-E297 VanDerWaalsContact CD2-OE1 3.23Å; L293-E297 WeakPolarHBondContact CD2-OE1 3.44Å; L293-E297 WeakPolarHBondContact O-CB 3.33Å; L293-E297 VanDerWaalsContact O-CG 3.23Å; L293-E297 WeakPolarHBondContact O-CG 3.26Å; L293-E297 PolarHBondContact O-N 3.48Å; E295-E297 PolarHBondContact O-N 3.02Å; E297-L300 PolarHBondContact O-N 3.3Å; E297-N301 VanDerWaalsContact O-CB 3.24Å; E297-N301 WeakPolarHBondContact O-CB 3.16Å; E297-N301 PolarHBondContact O-N 2.91Å; E297-N301 PolarHBondContact O-ND2 2.82Å; E297-N301 VanDerWaalsContact O-ND2 3.15Å; E297-K321 IonicContact OE1-NZ 2.65Å; E297-K321 PolarHBondContact OE1-NZ 2.8Å; E297-K321 IonicContact OE2-NZ 3.74Å; E297-K321 PolarHBondContact OE2-NZ 3.04Å; E297-M377 HydrophobicContact CG-CE 3.77Å
298N86.4Confident77Confident78 Ų7860.5 Ų60.542%0.41731%0.311SS..Hα-helixtrans-62.9-43175.7-71.1-25.9000112.1Q294 E295 N301 R302Q294-N298 WeakPolarHBondContact O-CB 3.3Å; Q294-N298 PolarHBondContact O-N 3.35Å; Q294-N298 PolarHBondContact O-ND2 2.79Å; Q294-N298 VanDerWaalsContact O-ND2 3.16Å; Q294-N298 PolarHBondContact O-OD1 3.34Å; E295-N298 CarbonylContact O-C 3.58Å; E295-N298 WeakPolarHBondContact O-CA 3.11Å; E295-N298 WeakPolarHBondContact O-CB 3.36Å; E295-N298 PolarHBondContact O-N 3.43Å; N298-N301 PolarHBondContact O-N 3.2Å; N298-R302 WeakPolarHBondContact O-CG 3.32Å; N298-R302 PolarHBondContact O-N 2.81Å
299V85.3Confident79.2Confident15 Ų1561 Ų619%0.09131%0.31CS..Hα-helixtrans-62.6-45.2176.6-172.40000110.6E295 L296 R302 L303 L388E295-V299 HydrophobicContact CG-CG2 4.45Å; E295-V299 WeakPolarHBondContact O-CG2 3.23Å; E295-V299 PolarHBondContact O-N 3.31Å; L296-V299 PolarHBondContact O-N 2.87Å; V299-R302 PolarHBondContact O-N 2.82Å; V299-L303 PolarHBondContact O-N 2.89Å; V299-L388 HydrophobicContact CB-CD1 4Å; V299-L388 HydrophobicContact CG1-CD1 3.51Å; V299-L388 HydrophobicContact CG1-CG 3.79Å
300L89.7Confident81.4Confident3 Ų358.8 Ų58.82%0.01630%0.296CS..Hα-helixtrans-61.9-42.9175.5-179.962.4000112.1L296 E297 L303 N304 I319 K321 M375 M377L296-L300 WeakPolarHBondContact O-CB 3.45Å; L296-L300 PolarHBondContact O-N 2.85Å; E297-L300 PolarHBondContact O-N 3.3Å; L300-L303 PolarHBondContact O-N 2.9Å; L300-N304 PolarHBondContact O-N 2.81Å; L300-I319 HydrophobicContact CD1-CB 3.82Å; L300-I319 HydrophobicContact CD1-CG2 3.85Å; L300-K321 HydrophobicContact CD2-CG 3.63Å; L300-M375 HydrophobicContact CD1-CB 4.17Å; L300-M375 HydrophobicContact CD1-CG 4.34Å; L300-M375 HydrophobicContact CD2-CB 3.97Å; L300-M375 HydrophobicContact CD2-CG 4.16Å; L300-M377 HydrophobicContact CD2-SD 4.2Å
301N91.1Very high83.4Confident81 Ų8153.4 Ų53.443%0.43328%0.277SS..Hα-helixtrans-63.5-41.5177.7-72.4-22.7000111.2E297 N298 N304 A305E297-N301 VanDerWaalsContact O-CB 3.24Å; E297-N301 WeakPolarHBondContact O-CB 3.16Å; E297-N301 PolarHBondContact O-N 2.91Å; E297-N301 PolarHBondContact O-ND2 2.82Å; E297-N301 VanDerWaalsContact O-ND2 3.15Å; N298-N301 PolarHBondContact O-N 3.2Å; N301-N304 PolarHBondContact O-N 2.98Å; N301-A305 WeakPolarHBondContact O-CB 3.28Å; N301-A305 PolarHBondContact O-N 2.96Å
302R90.1Very high85.3Confident156 Ų15651.4 Ų51.459%0.58927%0.271SS*.Hα-helixtrans-62.1-43.2174.2-73.1-173.9-52-159.35111.9N298 V299 A305 G306N298-R302 WeakPolarHBondContact O-CG 3.32Å; N298-R302 PolarHBondContact O-N 2.81Å; V299-R302 PolarHBondContact O-N 2.82Å; R302-A305 PolarHBondContact O-N 3.21Å; R302-G306 PolarHBondContact O-N 2.86Å
303L89.6Confident86.6Confident39 Ų3954.6 Ų54.620%0.20429%0.288CS..Hα-helixtrans-60.3-51.1176.5-169.3163.7000110.4V299 L300 A305 G306 P308 I319 L388 M398V299-L303 PolarHBondContact O-N 2.89Å; L300-L303 PolarHBondContact O-N 2.9Å; L303-A305 VanDerWaalsContact C-N 3.29Å; L303-A305 PolarHBondContact O-N 2.85Å; L303-G306 PolarHBondContact O-N 2.95Å; L303-P308 HydrophobicContact CD2-CG 3.93Å; L303-I319 HydrophobicContact CD1-CD1 3.92Å; L303-I319 HydrophobicContact CD2-CD1 3.26Å; L303-I319 HydrophobicContact CD2-CG1 3.86Å; L303-I319 HydrophobicContact CG-CD1 4.25Å; L303-L388 HydrophobicContact CD1-CB 4.38Å; L303-M398 HydrophobicContact CD1-CE 4.1Å
304N93.3Very high87.5Confident31 Ų3157.8 Ų57.817%0.16631%0.305CS..Hα-helixtrans-64.1-32.3177.7-75.9-30.4000112.7L300 N301 G306 R307 I319L300-N304 PolarHBondContact O-N 2.81Å; N301-N304 PolarHBondContact O-N 2.98Å; N304-G306 VanDerWaalsContact C-N 3.26Å; N304-G306 PolarHBondContact O-N 2.88Å; N304-R307 WeakPolarHBondContact O-CA 3.48Å; N304-R307 PolarHBondContact O-N 3.21Å; N304-I319 PolarHBondContact ND2-O 3.09Å; N304-I319 VanDerWaalsContact ND2-O 3.15Å; N304-I319 PolarHBondContact OD1-N 2.92Å
305A91.6Very high88.5Confident75 Ų7555.1 Ų55.162%0.6229%0.294SS*.Hα-helixtrans-68.9-22.8174.400000113N301 R302 L303 R307N301-A305 WeakPolarHBondContact O-CB 3.28Å; N301-A305 PolarHBondContact O-N 2.96Å; R302-A305 PolarHBondContact O-N 3.21Å; L303-A305 VanDerWaalsContact C-N 3.29Å; L303-A305 PolarHBondContact O-N 2.85Å; A305-R307 PolarHBondContact O-N 3.09Å
306G90.8Very high89.5Confident49 Ų4956 Ų5651%0.50530%0.3SS..THydrogen-bonded Turntrans-64.9-11.4166.600000113.5R302 L303 N304R302-G306 PolarHBondContact O-N 2.86Å; L303-G306 PolarHBondContact O-N 2.95Å; N304-G306 VanDerWaalsContact C-N 3.26Å; N304-G306 PolarHBondContact O-N 2.88Å
307R91.7Very high90.1Very high154 Ų15455.3 Ų55.358%0.58130%0.297SS*.  trans50.562.4179.4-59.2-177.565-167.1-3.1112.6N304 A305 Q309 T316N304-R307 WeakPolarHBondContact O-CA 3.48Å; N304-R307 PolarHBondContact O-N 3.21Å; A305-R307 PolarHBondContact O-N 3.09Å; R307-Q309 PolarHBondContact O-N 2.83Å; R307-Q309 PolarHBondContact O-NE2 2.82Å; R307-T316 HydrophobicContact CB-CG2 3.74Å; R307-T316 HydrophobicContact CG-CG2 4.19Å; R307-T316 PolarHBondContact NH2-OG1 2.86Å
308P92.1Very high90.5Very high5 Ų555.8 Ų55.83%0.03230%0.303CS..  trans-54.8130177-19.630.7000110.4L303 L317 F441L303-P308 HydrophobicContact CD2-CG 3.93Å; P308-L317 PolarHBondContact O-N 3.12Å; P308-F441 HydrophobicContact CB-CD1 3.74Å; P308-F441 HydrophobicContact CB-CE1 4.28Å; P308-F441 HydrophobicContact CG-CD1 4.24Å; P308-F441 HydrophobicContact CG-CE1 4.46Å
309Q92Very high90.9Very high45 Ų4552.2 Ų52.221%0.2128%0.284CS..BIsolated β-bridgetrans-95.7153.5-178.7-63-54.7-54.100111.6R307 P311 N315 T316 Q442R307-Q309 PolarHBondContact O-N 2.83Å; R307-Q309 PolarHBondContact O-NE2 2.82Å; Q309-P311 VanDerWaalsContact O-CD 3.28Å; Q309-P311 WeakPolarHBondContact O-CD 3.41Å; Q309-N315 CarbonylContact C-O 3.58Å; Q309-N315 PolarHBondContact OE1-O 2.88Å; Q309-T316 PolarHBondContact NE2-OG1 2.92Å; Q309-T316 PolarHBondContact OE1-OG1 3.19Å; Q309-Q442 PolarHBondContact O-OE1 2.97Å
310C91.5Very high91.3Very high0 Ų053 Ų530%029%0.289CS..  trans-87.8112.8164.7175.90000109.2V312 N313 L314 N315 L317 G345C310-V312 PolarHBondContact O-N 3.41Å; C310-V312 VanDerWaalsContact O-N 3.09Å; C310-N313 PolarHBondContact SG-N 2.71Å; C310-L314 VanDerWaalsContact O-CA 3.24Å; C310-L314 WeakPolarHBondContact O-CA 3.4Å; C310-L314 PolarHBondContact O-N 2.86Å; C310-N315 HydrophobicContact CB-CB 4.48Å; C310-N315 PolarHBondContact N-O 2.75Å; C310-L317 HydrophobicContact CB-CD1 4.41Å; C310-L317 HydrophobicContact CB-CD2 4.09Å; C310-L317 HydrophobicContact CB-CG 4.26Å; C310-G345 PolarHBondContact SG-N 3.12Å
311P85.9Confident91.3Very high42 Ų4256.9 Ų56.927%0.27331%0.306SS..THydrogen-bonded Turntrans-54.6-27.9178.7-33.835.2000116.1Q309 I362 Q442Q309-P311 VanDerWaalsContact O-CD 3.28Å; Q309-P311 WeakPolarHBondContact O-CD 3.41Å; P311-I362 HydrophobicContact CG-CD1 4.19Å; P311-Q442 HydrophobicContact CG-CB 3.87Å; P311-Q442 HydrophobicContact CG-CG 3.87Å
312V88Confident91Very high52 Ų5256.1 Ų56.132%0.31530%0.3SS..THydrogen-bonded Turntrans-87.6-51.9-176.4-177.90000111.8C310 H347 P361C310-V312 PolarHBondContact O-N 3.41Å; C310-V312 VanDerWaalsContact O-N 3.09Å; V312-H347 HydrophobicContact CG1-CB 4.15Å; V312-P361 HydrophobicContact CG2-CB 3.68Å; V312-P361 HydrophobicContact CG2-CG 3.64Å
313N89.1Confident90.8Very high71 Ų7151.6 Ų51.638%0.3828%0.284SS..THydrogen-bonded Turntrans-97.6-6.7-173.2-64.1-20.9000113.4C310 N315 Y346C310-N313 PolarHBondContact SG-N 2.71Å; N313-N315 PolarHBondContact O-N 2.78Å; N313-N315 VanDerWaalsContact O-N 3.15Å; N313-Y346 PolarHBondContact ND2-O 3.45Å
314L88.3Confident90.5Very high131 Ų13153.2 Ų53.269%0.68630%0.296SS*.  trans57.424.9-176.3-52177.4000113.9C310C310-L314 VanDerWaalsContact O-CA 3.24Å; C310-L314 WeakPolarHBondContact O-CA 3.4Å; C310-L314 PolarHBondContact O-N 2.86Å
315N90.8Very high89.8Confident51 Ų5156.7 Ų56.727%0.27331%0.314SS..PPolyproline II helixtrans-83.5143.6173.9-65.7-28.3000110.5Q309 C310 N313 L317 E331Q309-N315 CarbonylContact C-O 3.58Å; Q309-N315 PolarHBondContact OE1-O 2.88Å; C310-N315 HydrophobicContact CB-CB 4.48Å; C310-N315 PolarHBondContact N-O 2.75Å; N313-N315 PolarHBondContact O-N 2.78Å; N313-N315 VanDerWaalsContact O-N 3.15Å; N315-L317 PolarHBondContact O-N 3.45Å; N315-E331 PolarHBondContact ND2-O 2.95Å
316T93.9Very high89.3Confident32 Ų3260.1 Ų60.120%0.19632%0.321CS..BIsolated β-bridgetrans-75.1121.6167.3-55.70000109.7R307 Q309 R332R307-T316 HydrophobicContact CB-CG2 3.74Å; R307-T316 HydrophobicContact CG-CG2 4.19Å; R307-T316 PolarHBondContact NH2-OG1 2.86Å; Q309-T316 PolarHBondContact NE2-OG1 2.92Å; Q309-T316 PolarHBondContact OE1-OG1 3.19Å; T316-R332 WeakPolarHBondContact O-CG 3.42Å
317L94.9Very high88.8Confident1 Ų159 Ų591%0.00531%0.305CS..PPolyproline II helixtrans-83.4146.3177.2-56.8177.5000110.9P308 C310 N315 R332 P334 V343P308-L317 PolarHBondContact O-N 3.12Å; C310-L317 HydrophobicContact CB-CD1 4.41Å; C310-L317 HydrophobicContact CB-CD2 4.09Å; C310-L317 HydrophobicContact CB-CG 4.26Å; N315-L317 PolarHBondContact O-N 3.45Å; L317-R332 CarbonylContact C-O 3.53Å; L317-R332 VanDerWaalsContact CA-O 3.27Å; L317-R332 WeakPolarHBondContact CA-O 2.89Å; L317-P334 HydrophobicContact CB-CB 4.35Å; L317-P334 HydrophobicContact CD1-CB 4.24Å; L317-V343 HydrophobicContact CD1-CG1 4.26Å
318V94.9Very high88.5Confident60 Ų6056.9 Ų56.936%0.36431%0.313SS..  trans-131.7120.2177.9-177.40000108.8P320 R332 P334V318-P320 WeakPolarHBondContact O-CD 3.4Å; V318-R332 HydrophobicContact CG2-CB 4.46Å; V318-R332 PolarHBondContact N-O 2.65Å; V318-P334 WeakPolarHBondContact O-CD 3.45Å
319I94.1Very high88.3Confident4 Ų462.6 Ų62.62%0.02134%0.338CS..  trans-77.5118.1179.1-49.9-163.9000109L300 L303 N304 P334 M398 F441L300-I319 HydrophobicContact CD1-CB 3.82Å; L300-I319 HydrophobicContact CD1-CG2 3.85Å; L303-I319 HydrophobicContact CD1-CD1 3.92Å; L303-I319 HydrophobicContact CD2-CD1 3.26Å; L303-I319 HydrophobicContact CD2-CG1 3.86Å; L303-I319 HydrophobicContact CG-CD1 4.25Å; N304-I319 PolarHBondContact ND2-O 3.09Å; N304-I319 VanDerWaalsContact ND2-O 3.15Å; N304-I319 PolarHBondContact OD1-N 2.92Å; I319-P334 HydrophobicContact CG1-CG 4.16Å; I319-M398 HydrophobicContact CD1-CE 3.48Å; I319-M398 VanDerWaalsContact CD1-CE 3.48Å; I319-M398 HydrophobicContact CD1-SD 3.54Å; I319-M398 VanDerWaalsContact CD1-SD 3.54Å; I319-M398 HydrophobicContact CG1-SD 4.47Å; I319-M398 HydrophobicContact CG2-CE 4.5Å; I319-M398 HydrophobicContact CG2-SD 3.58Å; I319-M398 VanDerWaalsContact CG2-SD 3.58Å; I319-F441 HydrophobicContact CD1-CE1 4.01Å; I319-F441 HydrophobicContact CD1-CZ 3.68Å
320P93Very high88.1Confident31 Ų3163.7 Ų63.720%0.20135%0.349CS..  trans-80.8152.7-179.334-36.2000111.9V318 Q322 L373 C374 M375V318-P320 WeakPolarHBondContact O-CD 3.4Å; P320-Q322 VanDerWaalsContact C-N 3.34Å; P320-L373 WeakPolarHBondContact CD-O 3.41Å; P320-C374 HydrophobicContact CG-CB 4.03Å; P320-C374 CarbonylContact O-C 3.54Å; P320-C374 WeakPolarHBondContact O-CA 3.25Å; P320-M375 PolarHBondContact O-N 2.68Å
321K89.7Confident88.1Confident84 Ų8467.3 Ų67.337%0.36537%0.366SS..SBendtrans-68.9-31.1173-68.3-177-178.6-178.50113.1N18 E297 L300 M377N18-K321 PolarHBondContact ND2-O 2.85Å; E297-K321 IonicContact OE1-NZ 2.65Å; E297-K321 PolarHBondContact OE1-NZ 2.8Å; E297-K321 IonicContact OE2-NZ 3.74Å; E297-K321 PolarHBondContact OE2-NZ 3.04Å; L300-K321 HydrophobicContact CD2-CG 3.63Å; K321-M377 HydrophobicContact CB-CG 3.88Å; K321-M377 HydrophobicContact CB-SD 4.06Å; K321-M377 HydrophobicContact CD-CE 4.12Å; K321-M377 HydrophobicContact CD-SD 4.44Å; K321-M377 HydrophobicContact CG-CE 4.22Å; K321-M377 HydrophobicContact CG-CG 4.35Å; K321-M377 HydrophobicContact CG-SD 3.87Å; K321-M377 WeakPolarHBondContact O-CG 3.29Å
322Q86.7Confident88.4Confident65 Ų6571.2 Ų71.230%0.30438%0.375SS..SBendtrans-136.9141-177.7-173.655.145.400109.6N18 P320N18-Q322 PolarHBondContact ND2-OE1 2.83Å; N18-Q322 VanDerWaalsContact ND2-OE1 3.1Å; P320-Q322 VanDerWaalsContact C-N 3.34Å
323K85Confident88.7Confident62 Ų6269.2 Ų69.227%0.2736%0.362SS..  trans-67.4135.5172.6-164164.5-176.6160.70109.6L115 C374 C395L115-K323 HydrophobicContact CD1-CB 4.3Å; L115-K323 WeakPolarHBondContact CD1-O 3.29Å; K323-C374 HydrophobicContact CB-CB 4.36Å; K323-C395 PolarHBondContact NZ-O 3.48Å
324T82.4Confident89Confident72 Ų7265.8 Ų65.844%0.44234%0.344SS..  trans-127.2136.3175.5-52.10000108L326 Q372T324-L326 VanDerWaalsContact C-N 3.27Å; T324-L326 WeakPolarHBondContact CG2-O 3.33Å; T324-L326 PolarHBondContact O-N 2.85Å; T324-Q372 PolarHBondContact O-OE1 2.81Å
325L79.3Confident89.4Confident104 Ų10461.1 Ų61.155%0.54532%0.318SS..SBendtrans-57.2-43.3179.2-70.1176.7000112.2L115L115-L325 HydrophobicContact CB-CD2 4.37Å; L115-L325 HydrophobicContact CB-CG 4.31Å; L115-L325 WeakPolarHBondContact O-CD1 3.32Å; L115-L325 VanDerWaalsContact O-CD2 3.32Å; L115-L325 WeakPolarHBondContact O-CD2 3.31Å; L115-L325 WeakPolarHBondContact O-CG 3.12Å
326L81.1Confident89.6Confident148 Ų14858.7 Ų58.778%0.77531%0.305SS*.SBendtrans-118.696.7176.1-68.1169.7000108T324T324-L326 VanDerWaalsContact C-N 3.27Å; T324-L326 WeakPolarHBondContact CG2-O 3.33Å; T324-L326 PolarHBondContact O-N 2.85Å
327P81.2Confident89.6Confident26 Ų2657.2 Ų57.217%0.16930%0.296CS..  trans-59.4138.9173.9-20.731.9000110.3F329 P330 Q333 Q372P327-F329 PolarHBondContact O-N 3.16Å; P327-P330 WeakPolarHBondContact O-CD 3.19Å; P327-Q333 HydrophobicContact CB-CB 4.35Å; P327-Q333 HydrophobicContact CG-CB 4.21Å; P327-Q333 HydrophobicContact CG-CG 4.12Å; P327-Q372 VanDerWaalsContact CG-NE2 3.35Å
328S83.7Confident89.5Confident108 Ų10857.8 Ų57.876%0.75530%0.299SS*.SBendtrans-63.2-26.9177.2-48.70000113.1
329F88.7Confident89.5Confident125 Ų12559 Ų5955%0.54830%0.303SS..SBendtrans-130.674.6177.5-58.9-74.5000108.9P327 E331 R332 Q333P327-F329 PolarHBondContact O-N 3.16Å; F329-E331 WeakPolarHBondContact CA-OE2 3.46Å; F329-E331 PolarHBondContact O-N 2.98Å; F329-R332 HydrophobicContact CB-CB 4.27Å; F329-R332 HydrophobicContact CB-CG 4.18Å; F329-R332 PolarHBondContact O-N 2.85Å; F329-Q333 PolarHBondContact O-N 3.27Å
330P89.1Confident89.5Confident68 Ų6859.9 Ų59.944%0.44231%0.309SS..G310 helixtrans-60-27.7-172.725.7-34.6000113.2P327 R332 Q333P327-P330 WeakPolarHBondContact O-CD 3.19Å; P330-R332 PolarHBondContact O-N 2.94Å; P330-Q333 WeakPolarHBondContact O-CB 3.27Å; P330-Q333 PolarHBondContact O-N 3.42Å
331E90Very high89.6Confident76 Ų7658.4 Ų58.436%0.35530%0.3SS..G310 helixtrans-68.7-20.3177.175.2-72.5170.800114N315 F329N315-E331 PolarHBondContact ND2-O 2.95Å; F329-E331 WeakPolarHBondContact CA-OE2 3.46Å; F329-E331 PolarHBondContact O-N 2.98Å
332R93Very high89.9Confident124 Ų12455.3 Ų55.347%0.46829%0.286SS..G310 helixtrans-99.2-7176.5-57.8-172-178.3-167.7-2.6113T316 L317 V318 F329 P330 P334T316-R332 WeakPolarHBondContact O-CG 3.42Å; L317-R332 CarbonylContact C-O 3.53Å; L317-R332 VanDerWaalsContact CA-O 3.27Å; L317-R332 WeakPolarHBondContact CA-O 2.89Å; V318-R332 HydrophobicContact CG2-CB 4.46Å; V318-R332 PolarHBondContact N-O 2.65Å; F329-R332 HydrophobicContact CB-CB 4.27Å; F329-R332 HydrophobicContact CB-CG 4.18Å; F329-R332 PolarHBondContact O-N 2.85Å; P330-R332 PolarHBondContact O-N 2.94Å; R332-P334 VanDerWaalsContact O-CD 3.25Å; R332-P334 WeakPolarHBondContact O-CD 3.4Å
333Q95Very high90.3Very high10 Ų1052.2 Ų52.25%0.04727%0.272CS..  trans-71.3122.3-178.3174.962.559.100110P327 F329 P330 Y335 Q372 L373P327-Q333 HydrophobicContact CB-CB 4.35Å; P327-Q333 HydrophobicContact CG-CB 4.21Å; P327-Q333 HydrophobicContact CG-CG 4.12Å; F329-Q333 PolarHBondContact O-N 3.27Å; P330-Q333 WeakPolarHBondContact O-CB 3.27Å; P330-Q333 PolarHBondContact O-N 3.42Å; Q333-Y335 HydrophobicContact CB-CE2 3.85Å; Q333-Y335 HydrophobicContact CG-CD2 4.17Å; Q333-Y335 HydrophobicContact CG-CE2 3.46Å; Q333-Y335 VanDerWaalsContact CG-CE2 3.46Å; Q333-Y335 WeakPolarHBondContact O-CD2 3.35Å; Q333-Y335 WeakPolarHBondContact O-CE2 3.22Å; Q333-Q372 HydrophobicContact CG-CG 3.76Å; Q333-L373 PolarHBondContact NE2-O 2.84Å
334P95.2Very high90.7Very high0 Ų049.3 Ų49.30%026%0.259CS..EExtended strand (participates in β ladder)trans-74.8139173.328.3-35.5000111.9L317 V318 I319 R332 V343 Q344 Q372 L373L317-P334 HydrophobicContact CB-CB 4.35Å; L317-P334 HydrophobicContact CD1-CB 4.24Å; V318-P334 WeakPolarHBondContact O-CD 3.45Å; I319-P334 HydrophobicContact CG1-CG 4.16Å; R332-P334 VanDerWaalsContact O-CD 3.25Å; R332-P334 WeakPolarHBondContact O-CD 3.4Å; P334-V343 HydrophobicContact CB-CG1 3.79Å; P334-Q344 CarbonylContact C-O 3.53Å; P334-Q344 WeakPolarHBondContact CA-O 3.22Å; P334-Q372 WeakPolarHBondContact O-CA 3.29Å; P334-L373 HydrophobicContact CB-CB 4.27Å; P334-L373 HydrophobicContact CB-CD1 4.36Å; P334-L373 HydrophobicContact CG-CB 4.04Å; P334-L373 PolarHBondContact O-N 3.24Å
335Y94.9Very high91.1Very high32 Ų3246 Ų4613%0.12524%0.239CC..EExtended strand (participates in β ladder)trans-125.7139.9173.2-67.1-101.1000109.5Q333 V343 Q344 I370 V371 Q372Q333-Y335 HydrophobicContact CB-CE2 3.85Å; Q333-Y335 HydrophobicContact CG-CD2 4.17Å; Q333-Y335 HydrophobicContact CG-CE2 3.46Å; Q333-Y335 VanDerWaalsContact CG-CE2 3.46Å; Q333-Y335 WeakPolarHBondContact O-CD2 3.35Å; Q333-Y335 WeakPolarHBondContact O-CE2 3.22Å; Y335-V343 CarbonylContact O-C 3.56Å; Y335-V343 WeakPolarHBondContact O-CA 3.42Å; Y335-Q344 PolarHBondContact N-O 2.82Å; Y335-Q344 PolarHBondContact O-N 2.91Å; Y335-I370 HydrophobicContact CD1-CD1 4.45Å; Y335-V371 CarbonylContact C-O 3.55Å; Y335-V371 VanDerWaalsContact CA-O 3.25Å; Y335-V371 WeakPolarHBondContact CA-O 3.31Å; Y335-Q372 HydrophobicContact CD1-CB 4.48Å; Y335-Q372 HydrophobicContact CD1-CG 3.84Å; Y335-Q372 HydrophobicContact CE1-CB 4.27Å; Y335-Q372 HydrophobicContact CE1-CG 3.21Å; Y335-Q372 HydrophobicContact CE2-CG 4.26Å; Y335-Q372 VanDerWaalsContact CZ-CG 3.44Å; Y335-Q372 PolarHBondContact OH-NE2 3.23Å
336V95.4Very high91.6Very high0 Ų047.2 Ų47.20%024%0.238CC..EExtended strand (participates in β ladder)trans-108137.1176.361.10000111.3L338 V343 I370 V371 L373 V437 L439V336-L338 HydrophobicContact CG1-CD2 3.99Å; V336-L338 PolarHBondContact O-N 3.3Å; V336-V343 HydrophobicContact CB-CG2 4.48Å; V336-V343 HydrophobicContact CG2-CG2 4.49Å; V336-I370 WeakPolarHBondContact O-CA 3.39Å; V336-V371 HydrophobicContact CG1-CB 4.31Å; V336-V371 PolarHBondContact N-O 2.87Å; V336-V371 PolarHBondContact O-N 3.25Å; V336-L373 HydrophobicContact CB-CD1 4.21Å; V336-L373 HydrophobicContact CB-CD2 3.89Å; V336-L373 HydrophobicContact CB-CG 4.06Å; V336-L373 HydrophobicContact CG1-CD2 3.45Å; V336-L373 VanDerWaalsContact CG1-CD2 3.45Å; V336-L373 HydrophobicContact CG1-CG 4.02Å; V336-V437 HydrophobicContact CG2-CG1 4.26Å; V336-L439 HydrophobicContact CB-CD2 4.11Å; V336-L439 HydrophobicContact CG2-CD2 3.64Å
337Y95.3Very high91.9Very high2 Ų240.7 Ų40.71%0.00820%0.203CC..EExtended strand (participates in β ladder)trans-80.4110.1166.9-74.3-100.6000109.8N339 C340 G341 H342 Q344 H347 H358 Q359 C360 I370Y337-N339 VanDerWaalsContact C-N 3.28Å; Y337-N339 PolarHBondContact O-N 3.48Å; Y337-C340 VanDerWaalsContact CB-SG 3.5Å; Y337-C340 PolarHBondContact O-N 2.91Å; Y337-G341 WeakPolarHBondContact O-CA 3.24Å; Y337-G341 PolarHBondContact O-N 2.79Å; Y337-H342 PolarHBondContact N-O 3.04Å; Y337-Q344 HydrophobicContact CD2-CG 4.21Å; Y337-Q344 HydrophobicContact CE2-CB 4.2Å; Y337-Q344 HydrophobicContact CE2-CG 3.71Å; Y337-H347 PolarHBondContact OH-CE1 3.19Å; Y337-H347 PolarHBondContact OH-NE2 2.97Å; Y337-H358 HydrophobicContact CD1-CB 4.25Å; Y337-H358 HydrophobicContact CE1-CB 3.68Å; Y337-Q359 PolarHBondContact OH-O 3.17Å; Y337-C360 HydrophobicContact CD1-CB 3.97Å; Y337-C360 HydrophobicContact CE1-CB 4.25Å; Y337-C360 HydrophobicContact CG-CB 4.16Å; Y337-I370 HydrophobicContact CD1-CG2 3.56Å; Y337-I370 HydrophobicContact CD2-CG2 4.11Å; Y337-I370 HydrophobicContact CE1-CG2 3.6Å; Y337-I370 HydrophobicContact CE2-CG2 4.12Å; Y337-I370 HydrophobicContact CG-CG2 3.83Å
338L92.6Very high92.2Very high13 Ų1344.4 Ų44.47%0.06823%0.23CC..THydrogen-bonded Turntrans-63.4-28.8-167.8-60.2179.8000114.5V336 D369 V371 I393 K434V336-L338 HydrophobicContact CG1-CD2 3.99Å; V336-L338 PolarHBondContact O-N 3.3Å; L338-D369 HydrophobicContact CD1-CB 4.06Å; L338-V371 HydrophobicContact CD1-CG2 3.75Å; L338-V371 HydrophobicContact CD2-CB 4.11Å; L338-V371 HydrophobicContact CD2-CG2 3.84Å; L338-V371 HydrophobicContact CG-CG2 4Å; L338-I393 HydrophobicContact CB-CD1 4.31Å; L338-I393 HydrophobicContact CD1-CG2 4.26Å; L338-I393 HydrophobicContact CD2-CD1 4.41Å; L338-I393 HydrophobicContact CD2-CG1 4.13Å; L338-K434 PolarHBondContact O-NZ 3.25Å
339N93.6Very high92.3Very high84 Ų8444.6 Ų44.645%0.44921%0.214SC..THydrogen-bonded Turntrans-76.1-36-179.1-73.9-6.9000112.6Y337 T365 K366 S367 K434Y337-N339 VanDerWaalsContact C-N 3.28Å; Y337-N339 PolarHBondContact O-N 3.48Å; N339-T365 HydrophobicContact CB-CG2 4.05Å; N339-K366 PolarHBondContact ND2-O 2.88Å; N339-S367 WeakPolarHBondContact CB-OG 3.22Å; N339-S367 PolarHBondContact N-OG 2.88Å; N339-K434 PolarHBondContact O-NZ 3.39Å
340C94.7Very high92.1Very high24 Ų2439.9 Ų39.916%0.16220%0.2CC..THydrogen-bonded Turntrans-112.7-17.3-174.864.50000115.4Y337 H342 C363 T365Y337-C340 VanDerWaalsContact CB-SG 3.5Å; Y337-C340 PolarHBondContact O-N 2.91Å; C340-H342 VanDerWaalsContact C-N 3.31Å; C340-H342 PolarHBondContact O-N 2.83Å; C340-H342 PolarHBondContact SG-ND1 3.09Å; C340-H342 VanDerWaalsContact SG-ND1 3.45Å; C340-C363 VanDerWaalsContact CB-SG 3.52Å; C340-C363 VanDerWaalsContact SG-SG 3.62Å; C340-T365 HydrophobicContact CB-CG2 4.39Å
341G95.6Very high92Very high0 Ų039.1 Ų39.10%019%0.191CC..  trans83.7-3.417900000115.6Y337 V343 V437 K438 L439 I440Y337-G341 WeakPolarHBondContact O-CA 3.24Å; Y337-G341 PolarHBondContact O-N 2.79Å; G341-V343 PolarHBondContact O-N 3.16Å; G341-V437 VanDerWaalsContact CA-CG2 3.49Å; G341-K438 VanDerWaalsContact CA-O 3.32Å; G341-K438 WeakPolarHBondContact CA-O 3.14Å; G341-L439 WeakPolarHBondContact O-CA 3.31Å; G341-I440 PolarHBondContact O-N 3.38Å
342H95.5Very high91.5Very high18 Ų1837.6 Ų37.68%0.08319%0.189CC..BIsolated β-bridgetrans-64.6133.6176.5-72.7110.7000111.7Y337 C340 I362 C363 I440Y337-H342 PolarHBondContact N-O 3.04Å; C340-H342 VanDerWaalsContact C-N 3.31Å; C340-H342 PolarHBondContact O-N 2.83Å; C340-H342 PolarHBondContact SG-ND1 3.09Å; C340-H342 VanDerWaalsContact SG-ND1 3.45Å; H342-I362 HydrophobicContact CB-CD1 4.1Å; H342-I362 VanDerWaalsContact CD2-CD1 3.44Å; H342-I362 WeakPolarHBondContact CD2-CD1 3.4Å; H342-C363 PolarHBondContact ND1-SG 2.78Å; H342-C363 VanDerWaalsContact ND1-SG 3.44Å; H342-I440 WeakPolarHBondContact CA-O 3.46Å
343V95.2Very high90.8Very high1 Ų136.3 Ų36.31%0.00620%0.199CC..EExtended strand (participates in β ladder)trans-101134.4179-174.10000110L317 P334 Y335 V336 G341 L373 L439 I440 F441L317-V343 HydrophobicContact CD1-CG1 4.26Å; P334-V343 HydrophobicContact CB-CG1 3.79Å; Y335-V343 CarbonylContact O-C 3.56Å; Y335-V343 WeakPolarHBondContact O-CA 3.42Å; V336-V343 HydrophobicContact CB-CG2 4.48Å; V336-V343 HydrophobicContact CG2-CG2 4.49Å; G341-V343 PolarHBondContact O-N 3.16Å; V343-L373 HydrophobicContact CB-CD1 4.43Å; V343-L373 HydrophobicContact CG1-CD1 3.76Å; V343-L373 HydrophobicContact CG2-CD1 3.75Å; V343-L439 HydrophobicContact CG2-CB 4.05Å; V343-L439 HydrophobicContact CG2-CD2 4.05Å; V343-I440 PolarHBondContact N-O 2.87Å; V343-F441 HydrophobicContact CB-CD1 3.92Å; V343-F441 HydrophobicContact CB-CE1 3.99Å; V343-F441 HydrophobicContact CG1-CD1 4Å; V343-F441 HydrophobicContact CG1-CE1 3.71Å; V343-F441 HydrophobicContact CG1-CZ 4.47Å; V343-F441 HydrophobicContact CG2-CD1 4.2Å; V343-F441 HydrophobicContact CG2-CE1 4.03Å; V343-F441 HydrophobicContact CG2-CE2 4.45Å; V343-F441 HydrophobicContact CG2-CZ 4.14Å
344Q92.5Very high90.3Very high0 Ų043.1 Ų43.10%024%0.236CC..EExtended strand (participates in β ladder)trans-140.8170.1-178.6-59.6-64.6-55.600110.7P334 Y335 Y337 P361P334-Q344 CarbonylContact C-O 3.53Å; P334-Q344 WeakPolarHBondContact CA-O 3.22Å; Y335-Q344 PolarHBondContact N-O 2.82Å; Y335-Q344 PolarHBondContact O-N 2.91Å; Y337-Q344 HydrophobicContact CD2-CG 4.21Å; Y337-Q344 HydrophobicContact CE2-CB 4.2Å; Y337-Q344 HydrophobicContact CE2-CG 3.71Å; Q344-P361 HydrophobicContact CG-CG 4.07Å
345G92.6Very high89.7Confident2 Ų246 Ų462%0.02126%0.255CS..EExtended strand (participates in β ladder)trans-81.8167.915800000111C310 H347C310-G345 PolarHBondContact SG-N 3.12Å; G345-H347 PolarHBondContact O-CD2 3.08Å; G345-H347 PolarHBondContact O-N 3.24Å
346Y89Confident89.2Confident131 Ų13150.8 Ų50.851%0.51428%0.283SS..  trans-65132.6173.4-172.5-99000111.2N313 I370N313-Y346 PolarHBondContact ND2-O 3.45Å; Y346-I370 HydrophobicContact CD2-CD1 4.46Å
347H87.7Confident88.9Confident10 Ų1052.3 Ų52.35%0.04629%0.292CS..  trans-150.1162.3175.860.572.6000110.3V312 Y337 G345 W349 H351V312-H347 HydrophobicContact CG1-CB 4.15Å; Y337-H347 PolarHBondContact OH-CE1 3.19Å; Y337-H347 PolarHBondContact OH-NE2 2.97Å; G345-H347 PolarHBondContact O-CD2 3.08Å; G345-H347 PolarHBondContact O-N 3.24Å; H347-W349 PolarHBondContact CE1-O 2.82Å; H347-W349 PolarHBondContact ND1-N 3.03Å; H347-W349 PolarHBondContact ND1-O 3.16Å; H347-H351 PolarHBondContact O-CD2 3.03Å; H347-H351 VanDerWaalsContact O-CD2 3.26Å; H347-H351 PolarHBondContact O-CE1 2.76Å; H347-H351 PolarHBondContact O-NE2 3.42Å
348S86.5Confident88.8Confident105 Ų10553.9 Ų53.973%0.73430%0.3SS*.SBendtrans-89-18.5177.654.30000113.6G350 H351S348-G350 PolarHBondContact O-N 3.22Å; S348-H351 WeakPolarHBondContact O-CB 3.39Å; S348-H351 PolarHBondContact O-N 3.21Å
349W86.1Confident88.8Confident112 Ų11256.1 Ų56.142%0.42431%0.31SS..THydrogen-bonded Turntrans-60.7129.8-177.6-177.992.9000111.7H347 H351 Q359 P361 K364H347-W349 PolarHBondContact CE1-O 2.82Å; H347-W349 PolarHBondContact ND1-N 3.03Å; H347-W349 PolarHBondContact ND1-O 3.16Å; W349-H351 VanDerWaalsContact C-N 3.28Å; W349-H351 PolarHBondContact O-CD2 2.86Å; W349-H351 PolarHBondContact O-N 3.46Å; W349-Q359 HydrophobicContact CH2-CG 4.41Å; W349-Q359 HydrophobicContact CZ3-CG 4.46Å; W349-Q359 WeakPolarHBondContact CZ3-O 3.4Å; W349-P361 HydrophobicContact CE3-CB 3.77Å; W349-P361 HydrophobicContact CH2-CB 4.4Å; W349-P361 HydrophobicContact CZ3-CB 3.67Å; W349-K364 HydrophobicContact CH2-CD 4.03Å; W349-K364 VanDerWaalsContact CH2-NZ 3.34Å
350G85.5Confident88.8Confident25 Ų2552.1 Ų52.126%0.25829%0.288SS..THydrogen-bonded Turntrans77.67.7178.200000115S348 Q359S348-G350 PolarHBondContact O-N 3.22Å; G350-Q359 PolarHBondContact O-N 2.79Å
351H85.3Confident88.7Confident52 Ų5252 Ų5224%0.24129%0.287CS..EExtended strand (participates in β ladder)trans-89.5120.7172.2-68.6-126.7000109H347 S348 W349 H358H347-H351 PolarHBondContact O-CD2 3.03Å; H347-H351 VanDerWaalsContact O-CD2 3.26Å; H347-H351 PolarHBondContact O-CE1 2.76Å; H347-H351 PolarHBondContact O-NE2 3.42Å; S348-H351 WeakPolarHBondContact O-CB 3.39Å; S348-H351 PolarHBondContact O-N 3.21Å; W349-H351 VanDerWaalsContact C-N 3.28Å; W349-H351 PolarHBondContact O-CD2 2.86Å; W349-H351 PolarHBondContact O-N 3.46Å; H351-H358 AromaticContact CD2-ND1 3.85Å; H351-H358 AromaticContact CE1-CE1 3.54Å; H351-H358 AromaticContact CE1-ND1 3.01Å; H351-H358 PolarHBondContact CE1-ND1 2.73Å; H351-H358 AromaticContact CG-ND1 3.46Å; H351-H358 AromaticContact ND1-CE1 3.24Å; H351-H358 PolarHBondContact ND1-CE1 2.88Å; H351-H358 AromaticContact ND1-ND1 2.9Å; H351-H358 PolarHBondContact ND1-ND1 2.85Å; H351-H358 AromaticContact NE2-ND1 3.56Å
352S81.2Confident88.5Confident45 Ų4554.8 Ų54.832%0.31530%0.301SS..EExtended strand (participates in β ladder)trans-108.6116.61751660000109.2D354 S355 L356 T357S352-D354 PolarHBondContact O-N 3.41Å; S352-D354 PolarHBondContact OG-N 2.82Å; S352-S355 WeakPolarHBondContact CB-OG 3.36Å; S352-S355 PolarHBondContact OG-N 2.93Å; S352-S355 PolarHBondContact OG-OG 3.39Å; S352-L356 WeakPolarHBondContact O-CA 3.24Å; S352-L356 PolarHBondContact O-N 2.75Å; S352-T357 PolarHBondContact N-O 2.96Å; S352-T357 VanDerWaalsContact N-O 3.13Å
353S78Confident88.4Confident97 Ų9756.3 Ų56.368%0.67831%0.313SS*.THydrogen-bonded Turntrans-59.3-36.817246.70000111.9L356S353-L356 WeakPolarHBondContact O-CD2 3.39Å
354D83.1Confident88.3Confident152 Ų15261.3 Ų61.381%0.81334%0.335SS*.THydrogen-bonded Turntrans-74.9-37.5-171.8-53.1-15.1000112.1S352S352-D354 PolarHBondContact O-N 3.41Å; S352-D354 PolarHBondContact OG-N 2.82Å
355S82.4Confident88.4Confident60 Ų6064.2 Ų64.242%0.4235%0.353SS..THydrogen-bonded Turntrans-97.9-8.4179.662.70000114S352 T357S352-S355 WeakPolarHBondContact CB-OG 3.36Å; S352-S355 PolarHBondContact OG-N 2.93Å; S352-S355 PolarHBondContact OG-OG 3.39Å; S355-T357 WeakPolarHBondContact O-CG2 3.43Å; S355-T357 PolarHBondContact O-N 3.23Å; S355-T357 PolarHBondContact OG-OG1 2.74Å
356L85Confident88.4Confident134 Ų13469.9 Ų69.970%0.70238%0.377SS*.THydrogen-bonded Turntrans50.336.1-172.2-58.4173.7000112.2S352 S353S352-L356 WeakPolarHBondContact O-CA 3.24Å; S352-L356 PolarHBondContact O-N 2.75Å; S353-L356 WeakPolarHBondContact O-CD2 3.39Å
357T89.9Confident88.6Confident31 Ų3163.6 Ų63.619%0.1935%0.352CS..EExtended strand (participates in β ladder)trans-116.2152178.465.10000111.8S352 S355S352-T357 PolarHBondContact N-O 2.96Å; S352-T357 VanDerWaalsContact N-O 3.13Å; S355-T357 WeakPolarHBondContact O-CG2 3.43Å; S355-T357 PolarHBondContact O-N 3.23Å; S355-T357 PolarHBondContact OG-OG1 2.74Å
358H91.9Very high88.7Confident36 Ų3667.4 Ų67.417%0.16738%0.38CS..EExtended strand (participates in β ladder)trans-115.3114.3177.5-54.3-75.7000109.2Y337 H351 S367 I370Y337-H358 HydrophobicContact CD1-CB 4.25Å; Y337-H358 HydrophobicContact CE1-CB 3.68Å; H351-H358 AromaticContact CD2-ND1 3.85Å; H351-H358 AromaticContact CE1-CE1 3.54Å; H351-H358 AromaticContact CE1-ND1 3.01Å; H351-H358 PolarHBondContact CE1-ND1 2.73Å; H351-H358 AromaticContact CG-ND1 3.46Å; H351-H358 AromaticContact ND1-CE1 3.24Å; H351-H358 PolarHBondContact ND1-CE1 2.88Å; H351-H358 AromaticContact ND1-ND1 2.9Å; H351-H358 PolarHBondContact ND1-ND1 2.85Å; H351-H358 AromaticContact NE2-ND1 3.56Å; H358-S367 PolarHBondContact N-O 2.9Å; H358-S367 PolarHBondContact O-N 2.85Å; H358-I370 HydrophobicContact CB-CG2 3.72Å
359Q94.1Very high88.8Confident60 Ų6065.9 Ų65.928%0.2836%0.364SS..EExtended strand (participates in β ladder)trans-84.8126.2175.9-171.8169.1-7.700110.5Y337 W349 G350 K364 K366Y337-Q359 PolarHBondContact OH-O 3.17Å; W349-Q359 HydrophobicContact CH2-CG 4.41Å; W349-Q359 HydrophobicContact CZ3-CG 4.46Å; W349-Q359 WeakPolarHBondContact CZ3-O 3.4Å; G350-Q359 PolarHBondContact O-N 2.79Å; Q359-K364 WeakPolarHBondContact CG-O 3.34Å; Q359-K366 HydrophobicContact CB-CG 4.48Å
360C93.9Very high89.1Confident0 Ų061.6 Ų61.60%035%0.349CS..  trans-66.2128.9176.4178.20000110.7Y337 I362 C363 K364 T365Y337-C360 HydrophobicContact CD1-CB 3.97Å; Y337-C360 HydrophobicContact CE1-CB 4.25Å; Y337-C360 HydrophobicContact CG-CB 4.16Å; C360-I362 VanDerWaalsContact C-N 3.27Å; C360-I362 PolarHBondContact O-N 2.74Å; C360-C363 VanDerWaalsContact SG-SG 3.65Å; C360-K364 WeakPolarHBondContact O-CA 3.38Å; C360-K364 PolarHBondContact O-N 3.34Å; C360-T365 WeakPolarHBondContact CB-O 3.29Å; C360-T365 PolarHBondContact N-O 3.26Å
361P91.1Very high89.5Confident20 Ų2060.8 Ų60.813%0.1334%0.339CS..THydrogen-bonded Turntrans-65.7-28.818025.1-33.8000113.8V312 Q344 W349 K364V312-P361 HydrophobicContact CG2-CB 3.68Å; V312-P361 HydrophobicContact CG2-CG 3.64Å; Q344-P361 HydrophobicContact CG-CG 4.07Å; W349-P361 HydrophobicContact CE3-CB 3.77Å; W349-P361 HydrophobicContact CH2-CB 4.4Å; W349-P361 HydrophobicContact CZ3-CB 3.67Å; P361-K364 PolarHBondContact O-NZ 3.01Å
362I91.4Very high90Very high60 Ų6059.2 Ų59.231%0.30833%0.332SS..THydrogen-bonded Turntrans-80.5-66.9-178.6-59.8164.7000110.4P311 H342 C360P311-I362 HydrophobicContact CG-CD1 4.19Å; H342-I362 HydrophobicContact CB-CD1 4.1Å; H342-I362 VanDerWaalsContact CD2-CD1 3.44Å; H342-I362 WeakPolarHBondContact CD2-CD1 3.4Å; C360-I362 VanDerWaalsContact C-N 3.27Å; C360-I362 PolarHBondContact O-N 2.74Å
363C93.8Very high90.7Very high50 Ų5057.1 Ų57.134%0.33832%0.317SS..THydrogen-bonded Turntrans-98.40.7-169.969.90000114.8C340 H342 C360 T365C340-C363 VanDerWaalsContact CB-SG 3.52Å; C340-C363 VanDerWaalsContact SG-SG 3.62Å; H342-C363 PolarHBondContact ND1-SG 2.78Å; H342-C363 VanDerWaalsContact ND1-SG 3.44Å; C360-C363 VanDerWaalsContact SG-SG 3.65Å; C363-T365 PolarHBondContact O-N 3.16Å; C363-T365 PolarHBondContact SG-OG1 2.9Å
364K93.1Very high91.5Very high105 Ų10552.5 Ų52.546%0.45728%0.284SS..  trans60.73.7-178.9-51.3-50.6-175.9-162.60115.7W349 Q359 C360 P361 K366W349-K364 HydrophobicContact CH2-CD 4.03Å; W349-K364 VanDerWaalsContact CH2-NZ 3.34Å; Q359-K364 WeakPolarHBondContact CG-O 3.34Å; C360-K364 WeakPolarHBondContact O-CA 3.38Å; C360-K364 PolarHBondContact O-N 3.34Å; P361-K364 PolarHBondContact O-NZ 3.01Å; K364-K366 PolarHBondContact O-N 3.34Å
365T94.9Very high91.9Very high61 Ų6145.2 Ų45.237%0.37425%0.246SC..  trans-62.8130.5171.8-51.20000110.3N339 C340 C360 C363N339-T365 HydrophobicContact CB-CG2 4.05Å; C340-T365 HydrophobicContact CB-CG2 4.39Å; C360-T365 WeakPolarHBondContact CB-O 3.29Å; C360-T365 PolarHBondContact N-O 3.26Å; C363-T365 PolarHBondContact O-N 3.16Å; C363-T365 PolarHBondContact SG-OG1 2.9Å
366K93.4Very high92.4Very high121 Ų12142.4 Ų42.453%0.52623%0.226SC..EExtended strand (participates in β ladder)trans-80.7134.5173.6-65-177.7178.5-176.80110.3N339 Q359 K364N339-K366 PolarHBondContact ND2-O 2.88Å; Q359-K366 HydrophobicContact CB-CG 4.48Å; K364-K366 PolarHBondContact O-N 3.34Å
367S92.5Very high92.6Very high0 Ų036.7 Ų36.70%020%0.196CC..EExtended strand (participates in β ladder)trans-114.9142.2169.7-58.60000109.1N339 H358 D369N339-S367 WeakPolarHBondContact CB-OG 3.22Å; N339-S367 PolarHBondContact N-OG 2.88Å; H358-S367 PolarHBondContact N-O 2.9Å; H358-S367 PolarHBondContact O-N 2.85Å; S367-D369 VanDerWaalsContact CB-O 3.31Å; S367-D369 WeakPolarHBondContact CB-O 3.45Å; S367-D369 PolarHBondContact O-N 3.04Å
368S89Confident92.6Very high89 Ų8935.4 Ų35.462%0.62219%0.188SC*.SBendtrans-71.7-17.2172.455.30000112.6
369D90Very high92.4Very high74 Ų7434 Ų3440%0.39618%0.181SC..  trans-152.4154.6-178.9-158.6-2.8000110.9L338 S367L338-D369 HydrophobicContact CD1-CB 4.06Å; S367-D369 VanDerWaalsContact CB-O 3.31Å; S367-D369 WeakPolarHBondContact CB-O 3.45Å; S367-D369 PolarHBondContact O-N 3.04Å
370I92.4Very high92.2Very high21 Ų2131.6 Ų31.611%0.10817%0.172CC..EExtended strand (participates in β ladder)trans-125.9131.8169.355.7165000109Y335 V336 Y337 Y346 H358Y335-I370 HydrophobicContact CD1-CD1 4.45Å; V336-I370 WeakPolarHBondContact O-CA 3.39Å; Y337-I370 HydrophobicContact CD1-CG2 3.56Å; Y337-I370 HydrophobicContact CD2-CG2 4.11Å; Y337-I370 HydrophobicContact CE1-CG2 3.6Å; Y337-I370 HydrophobicContact CE2-CG2 4.12Å; Y337-I370 HydrophobicContact CG-CG2 3.83Å; Y346-I370 HydrophobicContact CD2-CD1 4.46Å; H358-I370 HydrophobicContact CB-CG2 3.72Å
371V93.7Very high92.1Very high8 Ų831.7 Ų31.75%0.04817%0.172CC..EExtended strand (participates in β ladder)trans-120.1134.3-168.7176.60000110.6Y335 V336 L338 L373 P394Y335-V371 CarbonylContact C-O 3.55Å; Y335-V371 VanDerWaalsContact CA-O 3.25Å; Y335-V371 WeakPolarHBondContact CA-O 3.31Å; V336-V371 HydrophobicContact CG1-CB 4.31Å; V336-V371 PolarHBondContact N-O 2.87Å; V336-V371 PolarHBondContact O-N 3.25Å; L338-V371 HydrophobicContact CD1-CG2 3.75Å; L338-V371 HydrophobicContact CD2-CB 4.11Å; L338-V371 HydrophobicContact CD2-CG2 3.84Å; L338-V371 HydrophobicContact CG-CG2 4Å; V371-L373 PolarHBondContact O-N 3.3Å; V371-P394 WeakPolarHBondContact CG1-O 3.28Å; V371-P394 WeakPolarHBondContact CG2-O 3.42Å
372Q94.7Very high92.1Very high20 Ų2030.9 Ų30.99%0.09317%0.167CC..EExtended strand (participates in β ladder)trans-56.8127.3168.6-78.4-175.5-16.100111.2T324 P327 Q333 P334 Y335T324-Q372 PolarHBondContact O-OE1 2.81Å; P327-Q372 VanDerWaalsContact CG-NE2 3.35Å; Q333-Q372 HydrophobicContact CG-CG 3.76Å; P334-Q372 WeakPolarHBondContact O-CA 3.29Å; Y335-Q372 HydrophobicContact CD1-CB 4.48Å; Y335-Q372 HydrophobicContact CD1-CG 3.84Å; Y335-Q372 HydrophobicContact CE1-CB 4.27Å; Y335-Q372 HydrophobicContact CE1-CG 3.21Å; Y335-Q372 HydrophobicContact CE2-CG 4.26Å; Y335-Q372 VanDerWaalsContact CZ-CG 3.44Å; Y335-Q372 PolarHBondContact OH-NE2 3.23Å
373L95.7Very high91.9Very high0 Ų030.1 Ų30.10%016%0.163CC..  trans-81.2143.5170-66.2-178.7000111.3P320 Q333 P334 V336 V343 V371 A391 G396 M398 L439P320-L373 WeakPolarHBondContact CD-O 3.41Å; Q333-L373 PolarHBondContact NE2-O 2.84Å; P334-L373 HydrophobicContact CB-CB 4.27Å; P334-L373 HydrophobicContact CB-CD1 4.36Å; P334-L373 HydrophobicContact CG-CB 4.04Å; P334-L373 PolarHBondContact O-N 3.24Å; V336-L373 HydrophobicContact CB-CD1 4.21Å; V336-L373 HydrophobicContact CB-CD2 3.89Å; V336-L373 HydrophobicContact CB-CG 4.06Å; V336-L373 HydrophobicContact CG1-CD2 3.45Å; V336-L373 VanDerWaalsContact CG1-CD2 3.45Å; V336-L373 HydrophobicContact CG1-CG 4.02Å; V343-L373 HydrophobicContact CB-CD1 4.43Å; V343-L373 HydrophobicContact CG1-CD1 3.76Å; V343-L373 HydrophobicContact CG2-CD1 3.75Å; V371-L373 PolarHBondContact O-N 3.3Å; L373-A391 HydrophobicContact CD2-CB 3.73Å; L373-G396 WeakPolarHBondContact CA-O 3.41Å; L373-G396 WeakPolarHBondContact CD2-O 3.46Å; L373-M398 HydrophobicContact CB-CG 4.42Å; L373-M398 HydrophobicContact CB-SD 3.96Å; L373-M398 HydrophobicContact CD1-SD 4.04Å; L373-M398 HydrophobicContact CD2-CG 4.19Å; L373-M398 HydrophobicContact CG-SD 4.42Å; L373-L439 HydrophobicContact CD1-CD1 3.96Å; L373-L439 HydrophobicContact CD1-CD2 4.04Å; L373-L439 HydrophobicContact CD2-CD1 4.45Å; L373-L439 HydrophobicContact CD2-CD2 4.06Å
374C94.7Very high91.3Very high0 Ų029.6 Ų29.60%016%0.157CC..EExtended strand (participates in β ladder)trans-150160.3169620000109.6P320 K323 G396 H397 M398P320-C374 HydrophobicContact CG-CB 4.03Å; P320-C374 CarbonylContact O-C 3.54Å; P320-C374 WeakPolarHBondContact O-CA 3.25Å; K323-C374 HydrophobicContact CB-CB 4.36Å; C374-G396 PolarHBondContact N-O 2.95Å; C374-H397 CarbonylContact O-C 3.58Å; C374-H397 WeakPolarHBondContact O-CA 3.5Å; C374-H397 PolarHBondContact SG-CD2 3.38Å; C374-M398 WeakPolarHBondContact O-CG 3.4Å; C374-M398 PolarHBondContact O-N 2.94Å
375M93.2Very high90.4Very high0 Ų026.8 Ų26.80%015%0.15CC..EExtended strand (participates in β ladder)trans-79.4136.1-179.3-169.953.7-163.200111.8N18 L296 L300 P320 M377 L388 M398N18-M375 PolarHBondContact ND2-O 3.12Å; N18-M375 VanDerWaalsContact ND2-O 3.16Å; L296-M375 HydrophobicContact CD1-CE 3.37Å; L296-M375 HydrophobicContact CD2-CE 4.43Å; L296-M375 HydrophobicContact CG-CE 3.99Å; L300-M375 HydrophobicContact CD1-CB 4.17Å; L300-M375 HydrophobicContact CD1-CG 4.34Å; L300-M375 HydrophobicContact CD2-CB 3.97Å; L300-M375 HydrophobicContact CD2-CG 4.16Å; P320-M375 PolarHBondContact O-N 2.68Å; M375-M377 HydrophobicContact CB-CG 4.19Å; M375-M377 HydrophobicContact CB-SD 3.77Å; M375-M377 HydrophobicContact CG-CG 4.28Å; M375-M377 HydrophobicContact CG-SD 3.48Å; M375-M377 WeakPolarHBondContact CG-SD 3.4Å; M375-M377 PolarHBondContact O-N 3.29Å; M375-L388 HydrophobicContact CE-CD1 3.4Å; M375-L388 VanDerWaalsContact CE-CD1 3.4Å; M375-L388 HydrophobicContact CE-CD2 3.57Å; M375-L388 HydrophobicContact CE-CG 4.04Å; M375-L388 HydrophobicContact SD-CD1 3.71Å; M375-M398 HydrophobicContact SD-CB 3.99Å
376G92.9Very high89.5Confident0 Ų025.3 Ų25.30%015%0.147CC..  trans-72.8105162.600000109.1N18 L296 H382 M398N18-G376 VanDerWaalsContact OD1-CA 3.31Å; N18-G376 WeakPolarHBondContact OD1-CA 3.46Å; L296-G376 WeakPolarHBondContact CD2-O 3.38Å; G376-H382 PolarHBondContact O-NE2 3.13Å; G376-M398 PolarHBondContact N-O 2.88Å
377M89.4Confident89.1Confident15 Ų1524.8 Ų24.87%0.07415%0.154CC..  trans-94.8-6.7-167.8-73.4-58.3-5400114.9N18 L296 E297 L300 K321 M375 P379N18-M377 PolarHBondContact OD1-N 3.08Å; L296-M377 HydrophobicContact CD2-CE 4.36Å; L296-M377 WeakPolarHBondContact CD2-O 3.21Å; L296-M377 HydrophobicContact CD2-SD 4.39Å; E297-M377 HydrophobicContact CG-CE 3.77Å; L300-M377 HydrophobicContact CD2-SD 4.2Å; K321-M377 HydrophobicContact CB-CG 3.88Å; K321-M377 HydrophobicContact CB-SD 4.06Å; K321-M377 HydrophobicContact CD-CE 4.12Å; K321-M377 HydrophobicContact CD-SD 4.44Å; K321-M377 HydrophobicContact CG-CE 4.22Å; K321-M377 HydrophobicContact CG-CG 4.35Å; K321-M377 HydrophobicContact CG-SD 3.87Å; K321-M377 WeakPolarHBondContact O-CG 3.29Å; M375-M377 HydrophobicContact CB-CG 4.19Å; M375-M377 HydrophobicContact CB-SD 3.77Å; M375-M377 HydrophobicContact CG-CG 4.28Å; M375-M377 HydrophobicContact CG-SD 3.48Å; M375-M377 WeakPolarHBondContact CG-SD 3.4Å; M375-M377 PolarHBondContact O-N 3.29Å; M377-P379 WeakPolarHBondContact O-CD 3.15Å
378E89.8Confident88.9Confident4 Ų425.1 Ų25.12%0.01916%0.156CC..  trans-80107.4177.5178.447.9-120.800111.5I13 G19 K31 A380 F381 H382 F425I13-E378 HydrophobicContact CG2-CG 4.12Å; G19-E378 WeakPolarHBondContact CA-OE2 3.33Å; K31-E378 WeakPolarHBondContact CE-OE1 3.21Å; K31-E378 WeakPolarHBondContact CE-OE2 3.24Å; K31-E378 IonicContact NZ-OE1 3.21Å; K31-E378 PolarHBondContact NZ-OE1 2.96Å; K31-E378 IonicContact NZ-OE2 2.88Å; K31-E378 PolarHBondContact NZ-OE2 3.37Å; E378-A380 VanDerWaalsContact C-N 3.26Å; E378-A380 HydrophobicContact CG-CB 4.21Å; E378-A380 PolarHBondContact O-N 3.39Å; E378-A380 VanDerWaalsContact OE1-CB 3.27Å; E378-A380 WeakPolarHBondContact OE1-CB 3.05Å; E378-A380 PolarHBondContact OE1-N 2.84Å; E378-F381 HydrophobicContact CB-CD2 3.48Å; E378-F381 VanDerWaalsContact CB-CD2 3.48Å; E378-F381 HydrophobicContact CB-CE2 3.71Å; E378-F381 HydrophobicContact CB-CG 3.99Å; E378-F381 HydrophobicContact CB-CZ 4.39Å; E378-F381 HydrophobicContact CG-CB 4.41Å; E378-F381 HydrophobicContact CG-CD1 3.81Å; E378-F381 HydrophobicContact CG-CD2 3.49Å; E378-F381 VanDerWaalsContact CG-CD2 3.49Å; E378-F381 HydrophobicContact CG-CE1 3.84Å; E378-F381 HydrophobicContact CG-CE2 3.51Å; E378-F381 HydrophobicContact CG-CG 3.63Å; E378-F381 HydrophobicContact CG-CZ 3.69Å; E378-F381 PolarHBondContact O-N 2.87Å; E378-F381 VanDerWaalsContact O-N 3.16Å; E378-H382 PolarHBondContact O-CD2 3.36Å; E378-H382 VanDerWaalsContact O-CD2 3.3Å; E378-F425 HydrophobicContact CB-CD1 4.12Å; E378-F425 HydrophobicContact CB-CE1 4.07Å
379P87.9Confident89Confident5 Ų522.6 Ų22.63%0.03214%0.135CC..G310 helixtrans-65.9-28-175.1-20.335.5000113.2N292 L293 L296 M377 F381 H382N292-P379 HydrophobicContact CB-CB 3.76Å; N292-P379 HydrophobicContact CB-CG 4.22Å; L293-P379 HydrophobicContact CB-CG 4.17Å; L296-P379 HydrophobicContact CD2-CG 4.36Å; M377-P379 WeakPolarHBondContact O-CD 3.15Å; P379-F381 PolarHBondContact O-N 2.65Å; P379-F381 VanDerWaalsContact O-N 3.16Å; P379-H382 PolarHBondContact O-N 3.01Å
380A89.6Confident89.3Confident10 Ų1019 Ų198%0.08312%0.116CC..G310 helixtrans-63.7-19.4178.200000113.2I13 L263 R265 E378I13-A380 HydrophobicContact CD1-CB 3.95Å; I13-A380 HydrophobicContact CG1-CB 4.08Å; L263-A380 HydrophobicContact CD2-CB 4.3Å; L263-A380 WeakPolarHBondContact CD2-O 3.21Å; R265-A380 HydrophobicContact CG-CB 4.24Å; R265-A380 PolarHBondContact NH1-O 2.98Å; E378-A380 VanDerWaalsContact C-N 3.26Å; E378-A380 HydrophobicContact CG-CB 4.21Å; E378-A380 PolarHBondContact O-N 3.39Å; E378-A380 VanDerWaalsContact OE1-CB 3.27Å; E378-A380 WeakPolarHBondContact OE1-CB 3.05Å; E378-A380 PolarHBondContact OE1-N 2.84Å
381F92.1Very high89.6Confident2 Ų218.1 Ų18.11%0.00911%0.112CC..G310 helixtrans-92.3-13.4-179.3-58.3-16.8000113.4I13 L15 L263 E378 P379 T403 W407 P424 F425I13-F381 HydrophobicContact CB-CE1 4.16Å; I13-F381 HydrophobicContact CG2-CE1 3.66Å; I13-F381 HydrophobicContact CG2-CZ 3.64Å; L15-F381 HydrophobicContact CD1-CE1 3.98Å; L15-F381 HydrophobicContact CD1-CZ 4.03Å; L15-F381 HydrophobicContact CG-CE1 4.37Å; L15-F381 HydrophobicContact CG-CZ 4.07Å; L263-F381 HydrophobicContact CB-CE1 4.19Å; L263-F381 HydrophobicContact CD2-CD1 3.48Å; L263-F381 VanDerWaalsContact CD2-CD1 3.48Å; L263-F381 HydrophobicContact CD2-CE1 3.69Å; E378-F381 HydrophobicContact CB-CD2 3.48Å; E378-F381 VanDerWaalsContact CB-CD2 3.48Å; E378-F381 HydrophobicContact CB-CE2 3.71Å; E378-F381 HydrophobicContact CB-CG 3.99Å; E378-F381 HydrophobicContact CB-CZ 4.39Å; E378-F381 HydrophobicContact CG-CB 4.41Å; E378-F381 HydrophobicContact CG-CD1 3.81Å; E378-F381 HydrophobicContact CG-CD2 3.49Å; E378-F381 VanDerWaalsContact CG-CD2 3.49Å; E378-F381 HydrophobicContact CG-CE1 3.84Å; E378-F381 HydrophobicContact CG-CE2 3.51Å; E378-F381 HydrophobicContact CG-CG 3.63Å; E378-F381 HydrophobicContact CG-CZ 3.69Å; E378-F381 PolarHBondContact O-N 2.87Å; E378-F381 VanDerWaalsContact O-N 3.16Å; P379-F381 PolarHBondContact O-N 2.65Å; P379-F381 VanDerWaalsContact O-N 3.16Å; F381-T403 WeakPolarHBondContact O-CG2 3.39Å; F381-W407 HydrophobicContact CB-CZ2 4.25Å; F381-W407 HydrophobicContact CD1-CZ2 4.19Å; F381-W407 HydrophobicContact CG-CZ2 4.37Å; F381-W407 PolarHBondContact O-NE1 3.25Å; F381-P424 HydrophobicContact CB-CB 4.34Å; F381-P424 HydrophobicContact CB-CG 4.34Å; F381-P424 HydrophobicContact CD2-CB 3.81Å; F381-P424 HydrophobicContact CD2-CG 4.35Å; F381-P424 HydrophobicContact CE2-CB 4.31Å; F381-P424 WeakPolarHBondContact CE2-O 3.27Å; F381-P424 HydrophobicContact CG-CB 4.07Å; F381-F425 HydrophobicContact CB-CE1 3.78Å; F381-F425 HydrophobicContact CB-CZ 4.04Å; F381-F425 AromaticContact CD2-CD1 3.68Å; F381-F425 HydrophobicContact CD2-CD1 3.68Å; F381-F425 AromaticContact CD2-CE1 3.76Å; F381-F425 HydrophobicContact CD2-CE1 3.76Å; F381-F425 HydrophobicContact CD2-CG 4.47Å; F381-F425 HydrophobicContact CE2-CD1 4.46Å; F381-F425 HydrophobicContact CG-CE1 4.27Å
382H90.6Very high89.8Confident3 Ų317.8 Ų17.81%0.01411%0.11CC..  trans-85.2138.6177.1-70.2-86.8000111.1P274 G376 E378 P379 F425P274-H382 WeakPolarHBondContact CD-O 3.5Å; P274-H382 HydrophobicContact CG-CB 3.7Å; G376-H382 PolarHBondContact O-NE2 3.13Å; E378-H382 PolarHBondContact O-CD2 3.36Å; E378-H382 VanDerWaalsContact O-CD2 3.3Å; P379-H382 PolarHBondContact O-N 3.01Å; H382-F425 AromaticContact CE1-CZ 3.82Å; H382-F425 AromaticContact NE2-CE1 3.85Å; H382-F425 AromaticContact NE2-CZ 3.5Å; H382-F425 WeakPolarHBondContact NE2-CZ 3.46Å
383L86.3Confident89.8Confident44 Ų4417.4 Ų17.423%0.2311%0.108CC..SBendtrans-91.4-12.9176.5-65.1-173000113.6R402 T403 Y406L383-R402 HydrophobicContact CB-CG 4.34Å; L383-R402 HydrophobicContact CD1-CG 4.1Å; L383-R402 PolarHBondContact O-NH1 3.39Å; L383-T403 PolarHBondContact N-OG1 2.53Å; L383-T403 VanDerWaalsContact N-OG1 3.07Å; L383-Y406 HydrophobicContact CD1-CD1 3.9Å; L383-Y406 HydrophobicContact CD1-CD2 3.91Å; L383-Y406 HydrophobicContact CD1-CG 3.47Å; L383-Y406 VanDerWaalsContact CD1-CG 3.47Å; L383-Y406 HydrophobicContact CD2-CD1 4.32Å; L383-Y406 HydrophobicContact CD2-CE1 4.4Å; L383-Y406 HydrophobicContact CG-CD1 4.3Å; L383-Y406 HydrophobicContact CG-CG 4.35Å
384D82.2Confident89.8Confident40 Ų4019.8 Ų19.821%0.21412%0.124CC..  trans-164.9170.9179.55656.1000111.2G386 S400 R402D384-G386 VanDerWaalsContact C-N 3.3Å; D384-G386 WeakPolarHBondContact OD1-CA 3.39Å; D384-G386 PolarHBondContact OD1-N 3.24Å; D384-S400 WeakPolarHBondContact OD1-CB 3.42Å; D384-S400 PolarHBondContact OD1-OG 3.47Å; D384-R402 WeakPolarHBondContact OD2-CB 3.38Å; D384-R402 WeakPolarHBondContact OD2-CD 3.4Å
385S74Confident89.8Confident45 Ų4520.2 Ų20.232%0.31513%0.127SC..SBendtrans-96.129.1173.5-41.10000112.2P274 E295P274-S385 WeakPolarHBondContact CB-OG 3.47Å; E295-S385 WeakPolarHBondContact OE1-CB 3.26Å; E295-S385 PolarHBondContact OE1-OG 2.79Å
386G76.2Confident89.9Confident30 Ų3020.2 Ų20.231%0.30913%0.127SC..  trans-64-176.5-175.700000113.4D384 L388D384-G386 VanDerWaalsContact C-N 3.3Å; D384-G386 WeakPolarHBondContact OD1-CA 3.39Å; D384-G386 PolarHBondContact OD1-N 3.24Å; G386-L388 PolarHBondContact O-N 3.23Å
387V84.7Confident90.1Very high110 Ų11020.6 Ų20.667%0.66713%0.128SC*.  trans-62.2129.7175.5-169.80000109.3D389 S400V387-D389 HydrophobicContact CG1-CB 3.91Å; V387-D389 PolarHBondContact O-N 3.08Å; V387-S400 WeakPolarHBondContact O-CA 3.23Å
388L88.7Confident90.4Very high7 Ų719.9 Ų19.94%0.03713%0.125CC..  trans-84.257.7-179.5-57.3176.3000110.7V299 L303 M375 G386 M398V299-L388 HydrophobicContact CB-CD1 4Å; V299-L388 HydrophobicContact CG1-CD1 3.51Å; V299-L388 HydrophobicContact CG1-CG 3.79Å; L303-L388 HydrophobicContact CD1-CB 4.38Å; M375-L388 HydrophobicContact CE-CD1 3.4Å; M375-L388 VanDerWaalsContact CE-CD1 3.4Å; M375-L388 HydrophobicContact CE-CD2 3.57Å; M375-L388 HydrophobicContact CE-CG 4.04Å; M375-L388 HydrophobicContact SD-CD1 3.71Å; G386-L388 PolarHBondContact O-N 3.23Å; L388-M398 HydrophobicContact CB-CE 4.48Å; L388-M398 WeakPolarHBondContact O-CE 3.29Å
389D91.3Very high90.6Very high36 Ų3619.7 Ų19.719%0.19312%0.124CC..  trans-104.412.7-171.371.6-14.5000113.6V387 K438 L439V387-D389 HydrophobicContact CG1-CB 3.91Å; V387-D389 PolarHBondContact O-N 3.08Å; D389-K438 CarbonylContact O-C 3.47Å; D389-K438 WeakPolarHBondContact O-CA 3.5Å; D389-K438 VanDerWaalsContact OD2-CE 3.26Å; D389-K438 WeakPolarHBondContact OD2-CE 3.01Å; D389-K438 IonicContact OD2-NZ 2.81Å; D389-L439 WeakPolarHBondContact O-CB 3.19Å; D389-L439 PolarHBondContact O-N 2.92Å
390C96.4Very high90.8Very high0 Ų019.6 Ų19.60%012%0.124CC..EExtended strand (participates in β ladder)trans-127.3151178.6-670000111.3M398 A399 V404 V437C390-M398 CarbonylContact O-C 3.48Å; C390-M398 WeakPolarHBondContact O-CA 3.28Å; C390-A399 WeakPolarHBondContact CB-O 3.22Å; C390-A399 PolarHBondContact N-O 2.85Å; C390-A399 PolarHBondContact O-N 2.82Å; C390-A399 VanDerWaalsContact O-O 3.09Å; C390-V404 HydrophobicContact CB-CB 4.45Å; C390-V404 HydrophobicContact CB-CG1 3.9Å; C390-V404 HydrophobicContact CB-CG2 3.69Å; C390-V437 CarbonylContact C-O 3.02Å; C390-V437 WeakPolarHBondContact CA-O 3.41Å
391A97.3Very high91Very high1 Ų124 Ų241%0.00814%0.139CC..EExtended strand (participates in β ladder)trans-132.8140.6172.900000112.3L373 H397 M398 F436 V437 L439L373-A391 HydrophobicContact CD2-CB 3.73Å; A391-H397 VanDerWaalsContact CA-O 3.29Å; A391-H397 WeakPolarHBondContact CA-O 3.3Å; A391-M398 HydrophobicContact CB-CG 4.37Å; A391-F436 CarbonylContact O-C 3.58Å; A391-F436 WeakPolarHBondContact O-CA 3.37Å; A391-F436 VanDerWaalsContact O-CB 3.31Å; A391-F436 WeakPolarHBondContact O-CB 3.12Å; A391-V437 HydrophobicContact CB-CG1 4.5Å; A391-V437 PolarHBondContact N-O 3.4Å; A391-V437 PolarHBondContact O-N 2.81Å; A391-L439 HydrophobicContact CB-CD1 4.27Å; A391-L439 HydrophobicContact CB-CD2 3.86Å; A391-L439 HydrophobicContact CB-CG 4.3Å
392F97.7Very high90.8Very high1 Ų129 Ų290%0.00416%0.157CC..EExtended strand (participates in β ladder)trans-67.5138.1172.4-73.6-72.8000111.6C395 G396 H397 V404 W407 C423 P424 F425 L430F392-C395 VanDerWaalsContact CB-SG 3.54Å; F392-C395 PolarHBondContact O-N 2.82Å; F392-G396 PolarHBondContact O-N 3.24Å; F392-H397 HydrophobicContact CD2-CB 4.28Å; F392-H397 PolarHBondContact N-O 3.45Å; F392-V404 HydrophobicContact CD1-CB 4.44Å; F392-V404 HydrophobicContact CD1-CG1 4.42Å; F392-V404 HydrophobicContact CD2-CG1 4.19Å; F392-V404 HydrophobicContact CE1-CB 3.99Å; F392-V404 HydrophobicContact CE1-CG1 4.16Å; F392-V404 HydrophobicContact CE2-CG1 3.9Å; F392-V404 HydrophobicContact CG-CG1 4.45Å; F392-V404 HydrophobicContact CZ-CB 4.07Å; F392-V404 HydrophobicContact CZ-CG1 3.9Å; F392-W407 HydrophobicContact CE1-CB 4.01Å; F392-W407 HydrophobicContact CZ-CB 3.81Å; F392-W407 HydrophobicContact CZ-CG 4.4Å; F392-C423 HydrophobicContact CB-CB 4.22Å; F392-C423 HydrophobicContact CD2-CB 4.38Å; F392-C423 HydrophobicContact CG-CB 4.18Å; F392-P424 HydrophobicContact CE2-CG 4.34Å; F392-P424 HydrophobicContact CZ-CG 4.31Å; F392-F425 HydrophobicContact CD2-CD2 4.3Å; F392-F425 HydrophobicContact CD2-CE2 4.43Å; F392-F425 HydrophobicContact CE2-CD2 4.03Å; F392-F425 AromaticContact CE2-CE2 3.83Å; F392-F425 HydrophobicContact CE2-CE2 3.83Å; F392-L430 HydrophobicContact CB-CD2 3.8Å; F392-L430 HydrophobicContact CD1-CD1 3.61Å; F392-L430 HydrophobicContact CD1-CD2 3.6Å; F392-L430 HydrophobicContact CD1-CG 4.29Å; F392-L430 HydrophobicContact CE1-CD1 3.85Å; F392-L430 HydrophobicContact CG-CD2 4.05Å
393I96.3Very high90.9Very high12 Ų1228.8 Ų28.86%0.06216%0.157CC..THydrogen-bonded Turntrans-101130.8175.5-63.7-171.9000109.3L338 L430 S431 K434 P435 V437L338-I393 HydrophobicContact CB-CD1 4.31Å; L338-I393 HydrophobicContact CD1-CG2 4.26Å; L338-I393 HydrophobicContact CD2-CD1 4.41Å; L338-I393 HydrophobicContact CD2-CG1 4.13Å; I393-L430 VanDerWaalsContact O-CA 3.26Å; I393-L430 WeakPolarHBondContact O-CA 3.44Å; I393-L430 WeakPolarHBondContact O-CD2 3.38Å; I393-S431 PolarHBondContact O-N 2.93Å; I393-S431 VanDerWaalsContact O-N 3.09Å; I393-K434 WeakPolarHBondContact CB-O 3.48Å; I393-K434 HydrophobicContact CD1-CB 4.48Å; I393-K434 HydrophobicContact CD1-CD 3.97Å; I393-K434 HydrophobicContact CD1-CG 4.02Å; I393-K434 WeakPolarHBondContact CD1-O 3.43Å; I393-P435 PolarHBondContact N-O 3.02Å; I393-V437 HydrophobicContact CD1-CB 3.91Å; I393-V437 HydrophobicContact CD1-CG1 4.15Å; I393-V437 HydrophobicContact CG1-CB 4.35Å; I393-V437 HydrophobicContact CG1-CG1 4.15Å
394P94.4Very high91.3Very high51 Ų5126.7 Ų26.733%0.33115%0.146SC..THydrogen-bonded Turncis-99.79.55.838.3-36.4000113.8V371 V428 L429V371-P394 WeakPolarHBondContact CG1-O 3.28Å; V371-P394 WeakPolarHBondContact CG2-O 3.42Å; P394-V428 HydrophobicContact CG-CG1 3.94Å; P394-L429 VanDerWaalsContact CD-O 3.22Å; P394-L429 WeakPolarHBondContact CD-O 3.42Å
395C94.3Very high91.7Very high9 Ų925.3 Ų25.36%0.06114%0.139CC..THydrogen-bonded Turntrans-79.2-25.6-166.869.20000114.7K323 F392 H397 C423 C426 V428K323-C395 PolarHBondContact NZ-O 3.48Å; F392-C395 VanDerWaalsContact CB-SG 3.54Å; F392-C395 PolarHBondContact O-N 2.82Å; C395-H397 PolarHBondContact SG-ND1 2.88Å; C395-H397 VanDerWaalsContact SG-ND1 3.4Å; C395-C423 PolarHBondContact SG-SG 2.8Å; C395-C426 VanDerWaalsContact CB-SG 3.52Å; C395-C426 VanDerWaalsContact SG-SG 3.64Å; C395-V428 HydrophobicContact CB-CB 4.01Å; C395-V428 HydrophobicContact CB-CG1 4.22Å; C395-V428 HydrophobicContact CB-CG2 4.08Å
396G95.8Very high92.6Very high0 Ų023.8 Ų23.80%013%0.126CC..  trans82.110.1-179.600000115.1L373 C374 F392 M398L373-G396 WeakPolarHBondContact CA-O 3.41Å; L373-G396 WeakPolarHBondContact CD2-O 3.46Å; C374-G396 PolarHBondContact N-O 2.95Å; F392-G396 PolarHBondContact O-N 3.24Å; G396-M398 PolarHBondContact O-N 3.03Å
397H96.4Very high93.4Very high8 Ų822.7 Ų22.74%0.03711%0.112CC..EExtended strand (participates in β ladder)trans-69.3126.3173.8-77.293.7000110.6C374 A391 F392 C395 F425 C426C374-H397 CarbonylContact O-C 3.58Å; C374-H397 WeakPolarHBondContact O-CA 3.5Å; C374-H397 PolarHBondContact SG-CD2 3.38Å; A391-H397 VanDerWaalsContact CA-O 3.29Å; A391-H397 WeakPolarHBondContact CA-O 3.3Å; F392-H397 HydrophobicContact CD2-CB 4.28Å; F392-H397 PolarHBondContact N-O 3.45Å; C395-H397 PolarHBondContact SG-ND1 2.88Å; C395-H397 VanDerWaalsContact SG-ND1 3.4Å; H397-F425 HydrophobicContact CB-CB 4.36Å; H397-F425 HydrophobicContact CB-CD2 3.88Å; H397-F425 HydrophobicContact CB-CG 4.46Å; H397-C426 VanDerWaalsContact CE1-CB 3.42Å; H397-C426 WeakPolarHBondContact CE1-CB 3.35Å; H397-C426 VanDerWaalsContact CE1-SG 3.51Å; H397-C426 PolarHBondContact ND1-SG 2.79Å
398M96Very high93.9Very high0 Ų018.2 Ų18.20%09%0.086CC..EExtended strand (participates in β ladder)trans-87.1141.6-178.5-63.3178.653.800112.3L303 I319 L373 C374 M375 G376 L388 C390 A391 G396 L439 F441L303-M398 HydrophobicContact CD1-CE 4.1Å; I319-M398 HydrophobicContact CD1-CE 3.48Å; I319-M398 VanDerWaalsContact CD1-CE 3.48Å; I319-M398 HydrophobicContact CD1-SD 3.54Å; I319-M398 VanDerWaalsContact CD1-SD 3.54Å; I319-M398 HydrophobicContact CG1-SD 4.47Å; I319-M398 HydrophobicContact CG2-CE 4.5Å; I319-M398 HydrophobicContact CG2-SD 3.58Å; I319-M398 VanDerWaalsContact CG2-SD 3.58Å; L373-M398 HydrophobicContact CB-CG 4.42Å; L373-M398 HydrophobicContact CB-SD 3.96Å; L373-M398 HydrophobicContact CD1-SD 4.04Å; L373-M398 HydrophobicContact CD2-CG 4.19Å; L373-M398 HydrophobicContact CG-SD 4.42Å; C374-M398 WeakPolarHBondContact O-CG 3.4Å; C374-M398 PolarHBondContact O-N 2.94Å; M375-M398 HydrophobicContact SD-CB 3.99Å; G376-M398 PolarHBondContact N-O 2.88Å; L388-M398 HydrophobicContact CB-CE 4.48Å; L388-M398 WeakPolarHBondContact O-CE 3.29Å; C390-M398 CarbonylContact O-C 3.48Å; C390-M398 WeakPolarHBondContact O-CA 3.28Å; A391-M398 HydrophobicContact CB-CG 4.37Å; G396-M398 PolarHBondContact O-N 3.03Å; M398-L439 HydrophobicContact CE-CD1 3.54Å; M398-L439 HydrophobicContact CG-CD1 3.91Å; M398-L439 HydrophobicContact SD-CD1 3.91Å; M398-F441 HydrophobicContact CE-CZ 4.21Å
399A94.6Very high93.9Very high0 Ų022.5 Ų22.50%010%0.102CC..EExtended strand (participates in β ladder)trans-159.8177172.800000110.3C390 T403 V404 F425C390-A399 WeakPolarHBondContact CB-O 3.22Å; C390-A399 PolarHBondContact N-O 2.85Å; C390-A399 PolarHBondContact O-N 2.82Å; C390-A399 VanDerWaalsContact O-O 3.09Å; A399-T403 HydrophobicContact CB-CG2 3.77Å; A399-V404 HydrophobicContact CB-CG1 3.97Å; A399-F425 HydrophobicContact CB-CE2 4.21Å
400S91.9Very high93.9Very high3 Ų320.9 Ų20.92%0.0219%0.093CC..  trans-70.2156.8173.770.30000112.6D384 V387 R402 T403 V404D384-S400 WeakPolarHBondContact OD1-CB 3.42Å; D384-S400 PolarHBondContact OD1-OG 3.47Å; V387-S400 WeakPolarHBondContact O-CA 3.23Å; S400-R402 VanDerWaalsContact C-N 3.26Å; S400-R402 PolarHBondContact O-N 2.92Å; S400-T403 WeakPolarHBondContact O-CB 3.4Å; S400-T403 PolarHBondContact O-N 2.82Å; S400-T403 VanDerWaalsContact O-N 3.09Å; S400-T403 PolarHBondContact OG-N 2.89Å; S400-T403 PolarHBondContact OG-OG1 2.75Å; S400-V404 PolarHBondContact O-N 2.81Å
401Y92.7Very high93.7Very high102 Ų10223 Ų2340%0.411%0.108SC..Hα-helixtrans-52.2-42.3176.9179.6-97.2000113.2P205 V404 T405 F436P205-Y401 HydrophobicContact CB-CE1 4.25Å; P205-Y401 HydrophobicContact CG-CE1 3.76Å; Y401-V404 VanDerWaalsContact O-CG2 3.27Å; Y401-V404 WeakPolarHBondContact O-CG2 3.42Å; Y401-T405 VanDerWaalsContact O-CB 3.26Å; Y401-T405 WeakPolarHBondContact O-CB 3.4Å; Y401-T405 PolarHBondContact O-N 3.37Å; Y401-T405 PolarHBondContact O-OG1 2.87Å; Y401-F436 HydrophobicContact CD2-CE2 4.2Å; Y401-F436 AromaticContact CE2-CE2 3.83Å; Y401-F436 HydrophobicContact CE2-CE2 3.83Å; Y401-F436 HydrophobicContact CE2-CZ 4.18Å
402R88.6Confident93.4Very high106 Ų10623.1 Ų23.140%0.411%0.109SC..Hα-helixtrans-64.5-43.9178.9-166.3-173.9-178.5-169.7-2.8111.2L383 D384 S400 T405 Y406L383-R402 HydrophobicContact CB-CG 4.34Å; L383-R402 HydrophobicContact CD1-CG 4.1Å; L383-R402 PolarHBondContact O-NH1 3.39Å; D384-R402 WeakPolarHBondContact OD2-CB 3.38Å; D384-R402 WeakPolarHBondContact OD2-CD 3.4Å; S400-R402 VanDerWaalsContact C-N 3.26Å; S400-R402 PolarHBondContact O-N 2.92Å; R402-T405 PolarHBondContact O-N 3.33Å; R402-Y406 WeakPolarHBondContact O-CB 3.15Å; R402-Y406 PolarHBondContact O-N 3.34Å
403T92.1Very high93Very high0 Ų023.8 Ų23.80%011%0.113CC..Hα-helixtrans-63.1-49.9178.9-61.30000111.2F381 L383 A399 S400 T405 Y406 W407F381-T403 WeakPolarHBondContact O-CG2 3.39Å; L383-T403 PolarHBondContact N-OG1 2.53Å; L383-T403 VanDerWaalsContact N-OG1 3.07Å; A399-T403 HydrophobicContact CB-CG2 3.77Å; S400-T403 WeakPolarHBondContact O-CB 3.4Å; S400-T403 PolarHBondContact O-N 2.82Å; S400-T403 VanDerWaalsContact O-N 3.09Å; S400-T403 PolarHBondContact OG-N 2.89Å; S400-T403 PolarHBondContact OG-OG1 2.75Å; T403-T405 VanDerWaalsContact C-N 3.32Å; T403-T405 PolarHBondContact O-N 2.85Å; T403-Y406 PolarHBondContact O-N 2.77Å; T403-W407 VanDerWaalsContact O-CD1 3.27Å; T403-W407 PolarHBondContact O-N 3.33Å; T403-W407 VanDerWaalsContact O-N 3.14Å
404V95.1Very high92.3Very high0 Ų026.1 Ų26.10%012%0.123CC..Hα-helixtrans-64.5-38.1179.1-58.60000111.9C390 F392 A399 S400 Y401 S408 F436C390-V404 HydrophobicContact CB-CB 4.45Å; C390-V404 HydrophobicContact CB-CG1 3.9Å; C390-V404 HydrophobicContact CB-CG2 3.69Å; F392-V404 HydrophobicContact CD1-CB 4.44Å; F392-V404 HydrophobicContact CD1-CG1 4.42Å; F392-V404 HydrophobicContact CD2-CG1 4.19Å; F392-V404 HydrophobicContact CE1-CB 3.99Å; F392-V404 HydrophobicContact CE1-CG1 4.16Å; F392-V404 HydrophobicContact CE2-CG1 3.9Å; F392-V404 HydrophobicContact CG-CG1 4.45Å; F392-V404 HydrophobicContact CZ-CB 4.07Å; F392-V404 HydrophobicContact CZ-CG1 3.9Å; A399-V404 HydrophobicContact CB-CG1 3.97Å; S400-V404 PolarHBondContact O-N 2.81Å; Y401-V404 VanDerWaalsContact O-CG2 3.27Å; Y401-V404 WeakPolarHBondContact O-CG2 3.42Å; V404-S408 WeakPolarHBondContact O-CB 3.22Å; V404-S408 PolarHBondContact O-N 2.64Å; V404-S408 PolarHBondContact O-OG 3.47Å; V404-F436 HydrophobicContact CB-CB 3.92Å; V404-F436 HydrophobicContact CB-CD1 4.13Å; V404-F436 HydrophobicContact CB-CD2 4.4Å; V404-F436 HydrophobicContact CB-CG 3.9Å; V404-F436 HydrophobicContact CG1-CB 4.45Å; V404-F436 HydrophobicContact CG2-CB 4.01Å; V404-F436 HydrophobicContact CG2-CD1 3.98Å; V404-F436 HydrophobicContact CG2-CD2 3.58Å; V404-F436 HydrophobicContact CG2-CE1 4.33Å; V404-F436 HydrophobicContact CG2-CE2 3.98Å; V404-F436 HydrophobicContact CG2-CG 3.58Å; V404-F436 HydrophobicContact CG2-CZ 4.33Å
405T92Very high91.4Very high11 Ų1126.4 Ų26.47%0.06714%0.136CC..Hα-helixtrans-66.2-42.7179.4-62.50000111.5Y401 R402 T403 R409Y401-T405 VanDerWaalsContact O-CB 3.26Å; Y401-T405 WeakPolarHBondContact O-CB 3.4Å; Y401-T405 PolarHBondContact O-N 3.37Å; Y401-T405 PolarHBondContact O-OG1 2.87Å; R402-T405 PolarHBondContact O-N 3.33Å; T403-T405 VanDerWaalsContact C-N 3.32Å; T403-T405 PolarHBondContact O-N 2.85Å; T405-R409 WeakPolarHBondContact O-CG 3.3Å
406Y91.3Very high90.2Very high13 Ų1331.3 Ų31.35%0.05117%0.165CC..Hα-helixtrans-61.7-56.8178.2172.3-101.8000111.6L191 F215 L383 R402 T403 S408 R409 I410L191-Y406 HydrophobicContact CD2-CE2 4.47Å; F215-Y406 HydrophobicContact CE1-CE2 4.09Å; F215-Y406 HydrophobicContact CZ-CD2 4.37Å; F215-Y406 HydrophobicContact CZ-CE2 4.2Å; L383-Y406 HydrophobicContact CD1-CD1 3.9Å; L383-Y406 HydrophobicContact CD1-CD2 3.91Å; L383-Y406 HydrophobicContact CD1-CG 3.47Å; L383-Y406 VanDerWaalsContact CD1-CG 3.47Å; L383-Y406 HydrophobicContact CD2-CD1 4.32Å; L383-Y406 HydrophobicContact CD2-CE1 4.4Å; L383-Y406 HydrophobicContact CG-CD1 4.3Å; L383-Y406 HydrophobicContact CG-CG 4.35Å; R402-Y406 WeakPolarHBondContact O-CB 3.15Å; R402-Y406 PolarHBondContact O-N 3.34Å; T403-Y406 PolarHBondContact O-N 2.77Å; Y406-S408 VanDerWaalsContact C-N 3.26Å; Y406-S408 PolarHBondContact O-N 2.97Å; Y406-R409 PolarHBondContact O-N 2.92Å; Y406-R409 VanDerWaalsContact O-N 3.08Å; Y406-I410 HydrophobicContact CD1-CD1 4.01Å; Y406-I410 HydrophobicContact CE1-CD1 3.44Å; Y406-I410 VanDerWaalsContact CE1-CD1 3.44Å; Y406-I410 HydrophobicContact CE2-CD1 4.09Å; Y406-I410 VanDerWaalsContact CZ-CD1 3.49Å
407W93.9Very high89.1Confident6 Ų635.5 Ų35.52%0.02319%0.188CC..Hα-helixtrans-65.2-29.3-177.6-75.9107.8000113.3L15 L254 F381 F392 T403 R409 I410 P424L15-W407 HydrophobicContact CD2-CH2 4.12Å; L15-W407 HydrophobicContact CD2-CZ3 3.86Å; L254-W407 HydrophobicContact CD1-CZ3 4.26Å; L254-W407 HydrophobicContact CD2-CH2 4.01Å; L254-W407 HydrophobicContact CD2-CZ3 4.2Å; F381-W407 HydrophobicContact CB-CZ2 4.25Å; F381-W407 HydrophobicContact CD1-CZ2 4.19Å; F381-W407 HydrophobicContact CG-CZ2 4.37Å; F381-W407 PolarHBondContact O-NE1 3.25Å; F392-W407 HydrophobicContact CE1-CB 4.01Å; F392-W407 HydrophobicContact CZ-CB 3.81Å; F392-W407 HydrophobicContact CZ-CG 4.4Å; T403-W407 VanDerWaalsContact O-CD1 3.27Å; T403-W407 PolarHBondContact O-N 3.33Å; T403-W407 VanDerWaalsContact O-N 3.14Å; W407-R409 PolarHBondContact O-N 2.93Å; W407-I410 HydrophobicContact CE3-CD1 4.12Å; W407-I410 HydrophobicContact CZ3-CD1 4.34Å; W407-I410 PolarHBondContact O-N 2.85Å; W407-P424 HydrophobicContact CB-CG 4.32Å; W407-P424 HydrophobicContact CD2-CB 3.7Å; W407-P424 HydrophobicContact CD2-CG 3.69Å; W407-P424 HydrophobicContact CE3-CB 3.91Å; W407-P424 HydrophobicContact CE3-CG 4.32Å; W407-P424 HydrophobicContact CG-CB 4.23Å; W407-P424 HydrophobicContact CG-CG 3.66Å; W407-P424 HydrophobicContact CH2-CB 4.08Å; W407-P424 HydrophobicContact CZ2-CB 3.89Å; W407-P424 HydrophobicContact CZ2-CG 4.43Å; W407-P424 HydrophobicContact CZ3-CB 4.1Å
408S94Very high88.6Confident16 Ų1637.1 Ų37.111%0.11220%0.2CC..THydrogen-bonded Turntrans-69.5-15.1176.4-60.50000114.1V404 Y406 P421 F436V404-S408 WeakPolarHBondContact O-CB 3.22Å; V404-S408 PolarHBondContact O-N 2.64Å; V404-S408 PolarHBondContact O-OG 3.47Å; Y406-S408 VanDerWaalsContact C-N 3.26Å; Y406-S408 PolarHBondContact O-N 2.97Å; S408-P421 WeakPolarHBondContact O-CB 2.8Å; S408-F436 WeakPolarHBondContact OG-CD1 3.45Å
409R90.1Very high88.4Confident97 Ų9740.4 Ų40.437%0.36622%0.215SC..THydrogen-bonded Turntrans-94.4-14.8176.9-67.6173.3-176.7-1621.2113.2F209 F215 T405 Y406 W407F209-R409 VanDerWaalsContact CG-NH1 3.31Å; F215-R409 HydrophobicContact CD2-CB 4.24Å; F215-R409 HydrophobicContact CE2-CB 3.78Å; T405-R409 WeakPolarHBondContact O-CG 3.3Å; Y406-R409 PolarHBondContact O-N 2.92Å; Y406-R409 VanDerWaalsContact O-N 3.08Å; W407-R409 PolarHBondContact O-N 2.93Å
410I91.4Very high88.2Confident2 Ų244 Ų441%0.0123%0.231CC..  trans-90.7108.8179.9-57.9176.2000108.2L187 F215 L254 Y406 W407 L412 P421L187-I410 HydrophobicContact CD1-CG2 4.17Å; F215-I410 HydrophobicContact CD1-CD1 4.33Å; F215-I410 HydrophobicContact CD1-CG1 3.73Å; F215-I410 HydrophobicContact CE1-CD1 4.01Å; F215-I410 HydrophobicContact CE1-CG1 3.66Å; F215-I410 HydrophobicContact CG-CG1 4.2Å; F215-I410 HydrophobicContact CZ-CG1 4.09Å; L254-I410 HydrophobicContact CD1-CD1 4.47Å; L254-I410 HydrophobicContact CD1-CG2 3.7Å; Y406-I410 HydrophobicContact CD1-CD1 4.01Å; Y406-I410 HydrophobicContact CE1-CD1 3.44Å; Y406-I410 VanDerWaalsContact CE1-CD1 3.44Å; Y406-I410 HydrophobicContact CE2-CD1 4.09Å; Y406-I410 VanDerWaalsContact CZ-CD1 3.49Å; W407-I410 HydrophobicContact CE3-CD1 4.12Å; W407-I410 HydrophobicContact CZ3-CD1 4.34Å; W407-I410 PolarHBondContact O-N 2.85Å; I410-L412 HydrophobicContact CG2-CD2 3.79Å; I410-P421 VanDerWaalsContact O-CA 3.31Å; I410-P421 WeakPolarHBondContact O-CA 3.2Å
411S91.8Very high88.3Confident45 Ų4545 Ų4532%0.31524%0.237SC..EExtended strand (participates in β ladder)trans-84.8113.8173.2-58.90000109.6W217W217-S411 PolarHBondContact NE1-O 3.15Å
412L91.7Very high88.4Confident4 Ų440.3 Ų40.32%0.02122%0.22CC..EExtended strand (participates in β ladder)trans-83.1150.8176.3-59.8-166.2000111L15 W217 L254 T261 I410 H414 F419 H420 V422L15-L412 HydrophobicContact CD2-CD1 3.72Å; W217-L412 HydrophobicContact CH2-CD2 4.29Å; W217-L412 HydrophobicContact CZ2-CD2 3.67Å; L254-L412 HydrophobicContact CD1-CD2 3.73Å; T261-L412 HydrophobicContact CG2-CD1 4.45Å; T261-L412 HydrophobicContact CG2-CD2 4.39Å; I410-L412 HydrophobicContact CG2-CD2 3.79Å; L412-H414 PolarHBondContact O-N 3.33Å; L412-F419 CarbonylContact O-C 3.54Å; L412-F419 VanDerWaalsContact O-CA 3.25Å; L412-F419 WeakPolarHBondContact O-CA 3.46Å; L412-H420 PolarHBondContact N-O 2.8Å; L412-H420 PolarHBondContact O-N 3.26Å; L412-V422 HydrophobicContact CD1-CG2 3.32Å; L412-V422 HydrophobicContact CG-CG2 3.94Å
413P89.5Confident88.7Confident15 Ų1535.3 Ų35.310%0.09720%0.201CC..EExtended strand (participates in β ladder)trans-56.8132.7172.2-17.927.9000111.2L185 W217 D256 F419L185-P413 HydrophobicContact CD1-CB 4.47Å; L185-P413 HydrophobicContact CD1-CG 3.9Å; W217-P413 HydrophobicContact CD2-CG 4.3Å; W217-P413 HydrophobicContact CH2-CG 4.48Å; W217-P413 HydrophobicContact CZ2-CG 4.26Å; D256-P413 HydrophobicContact CB-CG 4.02Å; P413-F419 HydrophobicContact CB-CD1 4.36Å; P413-F419 HydrophobicContact CB-CE1 3.94Å; P413-F419 HydrophobicContact CB-CZ 4.39Å; P413-F419 HydrophobicContact CG-CD1 4.22Å; P413-F419 HydrophobicContact CG-CE1 3.68Å; P413-F419 HydrophobicContact CG-CZ 4.44Å
414H81.6Confident88.8Confident60 Ų6035.3 Ų35.328%0.27820%0.201SC..EExtended strand (participates in β ladder)trans-137.8131.1178.3-180-85.6000109.6L412 S418L412-H414 PolarHBondContact O-N 3.33Å; H414-S418 PolarHBondContact N-O 2.73Å; H414-S418 PolarHBondContact ND1-OG 2.66Å; H414-S418 CarbonylContact O-C 3.56Å; H414-S418 PolarHBondContact O-N 3.26Å; H414-S418 PolarHBondContact O-OG 2.63Å
415G74.1Confident88.8Confident57 Ų5735.3 Ų35.359%0.58820%0.201SC*.THydrogen-bonded Turntrans59.9-141-176.900000112.5
416T68.5Low88.8Confident112 Ų11235.5 Ų35.569%0.68720%0.202SC*.THydrogen-bonded Turntrans-82.2-45.7-175.250.20000113
417N74.3Confident88.8Confident89 Ų8935.2 Ų35.248%0.47620%0.202SC..THydrogen-bonded Turntrans-140.34.3-168.1-58.8-0000114P231 S232P231-N417 PolarHBondContact O-ND2 2.99Å; P231-N417 PolarHBondContact O-OD1 3.25Å; S232-N417 WeakPolarHBondContact CA-OD1 3.31Å; S232-N417 WeakPolarHBondContact CB-OD1 3.44Å
418S85.3Confident88.7Confident42 Ų4236.3 Ų36.329%0.29421%0.209SC..EExtended strand (participates in β ladder)trans-99.8154.2-175.763.30000112H414H414-S418 PolarHBondContact N-O 2.73Å; H414-S418 PolarHBondContact ND1-OG 2.66Å; H414-S418 CarbonylContact O-C 3.56Å; H414-S418 PolarHBondContact O-N 3.26Å; H414-S418 PolarHBondContact O-OG 2.63Å
419F91.1Very high88.7Confident69 Ų6938.7 Ų38.730%0.30322%0.22SC..EExtended strand (participates in β ladder)trans-132.3124.9177.8-69.7-101000109.2W217 L229 L412 P413W217-F419 HydrophobicContact CB-CE1 4.29Å; W217-F419 AromaticContact CD1-CD1 3.62Å; W217-F419 AromaticContact CD1-CE1 3.39Å; W217-F419 HydrophobicContact CD2-CE1 4.46Å; W217-F419 HydrophobicContact CG-CD1 4.44Å; W217-F419 AromaticContact CG-CE1 3.8Å; W217-F419 HydrophobicContact CG-CE1 3.8Å; W217-F419 AromaticContact NE1-CD1 3.78Å; W217-F419 AromaticContact NE1-CE1 3.83Å; L229-F419 HydrophobicContact CD1-CE1 4.1Å; L229-F419 HydrophobicContact CD1-CE2 3.82Å; L229-F419 HydrophobicContact CD1-CZ 3.31Å; L412-F419 CarbonylContact O-C 3.54Å; L412-F419 VanDerWaalsContact O-CA 3.25Å; L412-F419 WeakPolarHBondContact O-CA 3.46Å; P413-F419 HydrophobicContact CB-CD1 4.36Å; P413-F419 HydrophobicContact CB-CE1 3.94Å; P413-F419 HydrophobicContact CB-CZ 4.39Å; P413-F419 HydrophobicContact CG-CD1 4.22Å; P413-F419 HydrophobicContact CG-CE1 3.68Å; P413-F419 HydrophobicContact CG-CZ 4.44Å
420H91.8Very high88.9Confident75 Ų7534.4 Ų34.435%0.34721%0.205SC..EExtended strand (participates in β ladder)trans-138.1141-177-65.9-65.6000111.1L412 L429L412-H420 PolarHBondContact N-O 2.8Å; L412-H420 PolarHBondContact O-N 3.26Å; H420-L429 HydrophobicContact CB-CD2 3.79Å
421P93.7Very high89Confident23 Ų2336 Ų3615%0.14922%0.216CC..EExtended strand (participates in β ladder)trans-67.6140.8172.630.3-34.9000110.2S408 I410 L430S408-P421 WeakPolarHBondContact O-CB 2.8Å; I410-P421 VanDerWaalsContact O-CA 3.31Å; I410-P421 WeakPolarHBondContact O-CA 3.2Å; P421-L430 HydrophobicContact CB-CB 4.46Å; P421-L430 HydrophobicContact CB-CD1 4.21Å; P421-L430 HydrophobicContact CG-CB 4.32Å; P421-L430 PolarHBondContact O-N 2.65Å
422V94.1Very high88.8Confident5 Ų539.7 Ų39.73%0.0324%0.239CC..BIsolated β-bridgetrans-130.1157.7-179.7-49.20000110.5L412 V428 L429L412-V422 HydrophobicContact CD1-CG2 3.32Å; L412-V422 HydrophobicContact CG-CG2 3.94Å; V422-V428 WeakPolarHBondContact CA-O 3.27Å; V422-L429 HydrophobicContact CG1-CD2 3.85Å
423C95.7Very high88.8Confident0 Ų049.3 Ų49.30%028%0.281CS..  trans-68.8122.8167177.30000109.4F392 C395 F425 C426 T427 V428 L430F392-C423 HydrophobicContact CB-CB 4.22Å; F392-C423 HydrophobicContact CD2-CB 4.38Å; F392-C423 HydrophobicContact CG-CB 4.18Å; C395-C423 PolarHBondContact SG-SG 2.8Å; C423-F425 PolarHBondContact O-N 2.75Å; C423-C426 PolarHBondContact O-N 2.66Å; C423-T427 VanDerWaalsContact O-CA 3.23Å; C423-T427 WeakPolarHBondContact O-CA 3.47Å; C423-T427 PolarHBondContact O-N 2.85Å; C423-V428 PolarHBondContact N-O 2.97Å; C423-L430 HydrophobicContact CB-CD2 3.94Å
424P94.9Very high89Confident0 Ų052 Ų520%029%0.291CS..THydrogen-bonded Turntrans-64.9-25.2-178.129.8-39000112.5L15 G16 F381 F392 W407L15-P424 HydrophobicContact CD2-CB 4.42Å; L15-P424 HydrophobicContact CG-CB 4.42Å; G16-P424 PolarHBondContact N-O 2.96Å; F381-P424 HydrophobicContact CB-CB 4.34Å; F381-P424 HydrophobicContact CB-CG 4.34Å; F381-P424 HydrophobicContact CD2-CB 3.81Å; F381-P424 HydrophobicContact CD2-CG 4.35Å; F381-P424 HydrophobicContact CE2-CB 4.31Å; F381-P424 WeakPolarHBondContact CE2-O 3.27Å; F381-P424 HydrophobicContact CG-CB 4.07Å; F392-P424 HydrophobicContact CE2-CG 4.34Å; F392-P424 HydrophobicContact CZ-CG 4.31Å; W407-P424 HydrophobicContact CB-CG 4.32Å; W407-P424 HydrophobicContact CD2-CB 3.7Å; W407-P424 HydrophobicContact CD2-CG 3.69Å; W407-P424 HydrophobicContact CE3-CB 3.91Å; W407-P424 HydrophobicContact CE3-CG 4.32Å; W407-P424 HydrophobicContact CG-CB 4.23Å; W407-P424 HydrophobicContact CG-CG 3.66Å; W407-P424 HydrophobicContact CH2-CB 4.08Å; W407-P424 HydrophobicContact CZ2-CB 3.89Å; W407-P424 HydrophobicContact CZ2-CG 4.43Å; W407-P424 HydrophobicContact CZ3-CB 4.1Å
425F93.5Very high89.7Confident1 Ų150.6 Ų50.60%0.00429%0.287CS..THydrogen-bonded Turntrans-76.9-28.9-177.8-57.3-68.1000113.8G16 Y17 N18 E378 F381 H382 F392 H397 A399 C423G16-F425 CarbonylContact C-O 3.52Å; G16-F425 WeakPolarHBondContact CA-O 3.3Å; G16-F425 VanDerWaalsContact O-O 3.13Å; Y17-F425 PolarHBondContact N-O 2.78Å; N18-F425 HydrophobicContact CB-CB 4.26Å; N18-F425 PolarHBondContact N-O 2.76Å; N18-F425 WeakPolarHBondContact OD1-CB 3.34Å; N18-F425 WeakPolarHBondContact OD1-CD1 3.42Å; E378-F425 HydrophobicContact CB-CD1 4.12Å; E378-F425 HydrophobicContact CB-CE1 4.07Å; F381-F425 HydrophobicContact CB-CE1 3.78Å; F381-F425 HydrophobicContact CB-CZ 4.04Å; F381-F425 AromaticContact CD2-CD1 3.68Å; F381-F425 HydrophobicContact CD2-CD1 3.68Å; F381-F425 AromaticContact CD2-CE1 3.76Å; F381-F425 HydrophobicContact CD2-CE1 3.76Å; F381-F425 HydrophobicContact CD2-CG 4.47Å; F381-F425 HydrophobicContact CE2-CD1 4.46Å; F381-F425 HydrophobicContact CG-CE1 4.27Å; H382-F425 AromaticContact CE1-CZ 3.82Å; H382-F425 AromaticContact NE2-CE1 3.85Å; H382-F425 AromaticContact NE2-CZ 3.5Å; H382-F425 WeakPolarHBondContact NE2-CZ 3.46Å; F392-F425 HydrophobicContact CD2-CD2 4.3Å; F392-F425 HydrophobicContact CD2-CE2 4.43Å; F392-F425 HydrophobicContact CE2-CD2 4.03Å; F392-F425 AromaticContact CE2-CE2 3.83Å; F392-F425 HydrophobicContact CE2-CE2 3.83Å; H397-F425 HydrophobicContact CB-CB 4.36Å; H397-F425 HydrophobicContact CB-CD2 3.88Å; H397-F425 HydrophobicContact CB-CG 4.46Å; A399-F425 HydrophobicContact CB-CE2 4.21Å; C423-F425 PolarHBondContact O-N 2.75Å
426C92.6Very high90.8Very high15 Ų1550 Ų5010%0.10127%0.269CS..THydrogen-bonded Turntrans-139.61-174.563.80000115.3C395 H397 C423 V428C395-C426 VanDerWaalsContact CB-SG 3.52Å; C395-C426 VanDerWaalsContact SG-SG 3.64Å; H397-C426 VanDerWaalsContact CE1-CB 3.42Å; H397-C426 WeakPolarHBondContact CE1-CB 3.35Å; H397-C426 VanDerWaalsContact CE1-SG 3.51Å; H397-C426 PolarHBondContact ND1-SG 2.79Å; C423-C426 PolarHBondContact O-N 2.66Å; C426-V428 HydrophobicContact CB-CG2 4.35Å; C426-V428 PolarHBondContact O-N 2.98Å; C426-V428 VanDerWaalsContact SG-CG2 3.54Å
427T91.6Very high92.1Very high6 Ų645 Ų454%0.03724%0.237CC..  trans56.815.6-179.560.30000115.9L15 L110 G111 C423L15-T427 HydrophobicContact CB-CG2 4.12Å; L110-T427 HydrophobicContact CD2-CG2 4.12Å; G111-T427 PolarHBondContact N-O 2.98Å; C423-T427 VanDerWaalsContact O-CA 3.23Å; C423-T427 WeakPolarHBondContact O-CA 3.47Å; C423-T427 PolarHBondContact O-N 2.85Å
428V91.9Very high93.2Very high29 Ų2947 Ų4718%0.17624%0.242CC..PPolyproline II helixtrans-66.3133.5170.51750000108.9P394 C395 V422 C423 C426 L430P394-V428 HydrophobicContact CG-CG1 3.94Å; C395-V428 HydrophobicContact CB-CB 4.01Å; C395-V428 HydrophobicContact CB-CG1 4.22Å; C395-V428 HydrophobicContact CB-CG2 4.08Å; V422-V428 WeakPolarHBondContact CA-O 3.27Å; C423-V428 PolarHBondContact N-O 2.97Å; C426-V428 HydrophobicContact CB-CG2 4.35Å; C426-V428 PolarHBondContact O-N 2.98Å; C426-V428 VanDerWaalsContact SG-CG2 3.54Å; V428-L430 PolarHBondContact O-N 2.8Å
429L92.9Very high93.7Very high66 Ų6645.2 Ų45.235%0.34623%0.229SC..BIsolated β-bridgetrans-56.8130.4174.1-64.6-177000110.4P394 H420 V422P394-L429 VanDerWaalsContact CD-O 3.22Å; P394-L429 WeakPolarHBondContact CD-O 3.42Å; H420-L429 HydrophobicContact CB-CD2 3.79Å; V422-L429 HydrophobicContact CG1-CD2 3.85Å
430L94.8Very high93.8Very high7 Ų744.3 Ų44.34%0.03723%0.227CC..PPolyproline II helixtrans-78148.2176.5-59.7-177.5000110.9F392 I393 P421 C423 V428 P432 P435F392-L430 HydrophobicContact CB-CD2 3.8Å; F392-L430 HydrophobicContact CD1-CD1 3.61Å; F392-L430 HydrophobicContact CD1-CD2 3.6Å; F392-L430 HydrophobicContact CD1-CG 4.29Å; F392-L430 HydrophobicContact CE1-CD1 3.85Å; F392-L430 HydrophobicContact CG-CD2 4.05Å; I393-L430 VanDerWaalsContact O-CA 3.26Å; I393-L430 WeakPolarHBondContact O-CA 3.44Å; I393-L430 WeakPolarHBondContact O-CD2 3.38Å; P421-L430 HydrophobicContact CB-CB 4.46Å; P421-L430 HydrophobicContact CB-CD1 4.21Å; P421-L430 HydrophobicContact CG-CB 4.32Å; P421-L430 PolarHBondContact O-N 2.65Å; C423-L430 HydrophobicContact CB-CD2 3.94Å; V428-L430 PolarHBondContact O-N 2.8Å; L430-P432 WeakPolarHBondContact O-CD 3.15Å; L430-P435 HydrophobicContact CB-CB 3.84Å; L430-P435 HydrophobicContact CD1-CB 4.04Å
431S92.7Very high93.8Very high37 Ų3741.7 Ų41.726%0.25921%0.214SC..PPolyproline II helixtrans-60.1122.9175.3166.90000110.7I393 K433 K434 P435I393-S431 PolarHBondContact O-N 2.93Å; I393-S431 VanDerWaalsContact O-N 3.09Å; S431-K433 VanDerWaalsContact C-N 3.26Å; S431-K433 PolarHBondContact O-N 2.73Å; S431-K434 VanDerWaalsContact CB-O 3.29Å; S431-K434 WeakPolarHBondContact CB-O 3.46Å; S431-K434 CarbonylContact O-C 3.5Å; S431-K434 PolarHBondContact O-N 3.32Å; S431-K434 PolarHBondContact OG-N 2.96Å; S431-P435 WeakPolarHBondContact O-CA 3.42Å
432P88.9Confident93.2Very high122 Ų12243 Ų4379%0.79222%0.218SC*.SBendtrans-60.9-32.2-174.5-26.234000114.3L430L430-P432 WeakPolarHBondContact O-CD 3.15Å
433K90.6Very high92.3Very high206 Ų20647.1 Ų47.190%0.89624%0.241SC*.SBendtrans-87.9-29.7-178.2-65.9-175.3179.6-179.60112.9S431S431-K433 VanDerWaalsContact C-N 3.26Å; S431-K433 PolarHBondContact O-N 2.73Å
434K93.7Very high91.1Very high72 Ų7252.6 Ų52.631%0.31327%0.27SS..  trans-150.581.6-173.8-167-174.8-178.1-172.40109.2L338 N339 I393 S431 F436L338-K434 PolarHBondContact O-NZ 3.25Å; N339-K434 PolarHBondContact O-NZ 3.39Å; I393-K434 WeakPolarHBondContact CB-O 3.48Å; I393-K434 HydrophobicContact CD1-CB 4.48Å; I393-K434 HydrophobicContact CD1-CD 3.97Å; I393-K434 HydrophobicContact CD1-CG 4.02Å; I393-K434 WeakPolarHBondContact CD1-O 3.43Å; S431-K434 VanDerWaalsContact CB-O 3.29Å; S431-K434 WeakPolarHBondContact CB-O 3.46Å; S431-K434 CarbonylContact O-C 3.5Å; S431-K434 PolarHBondContact O-N 3.32Å; S431-K434 PolarHBondContact OG-N 2.96Å; K434-F436 VanDerWaalsContact C-N 3.26Å; K434-F436 WeakPolarHBondContact CG-O 3.44Å; K434-F436 PolarHBondContact O-N 2.85Å
435P96.3Very high89.7Confident30 Ų3054.5 Ų54.520%0.19528%0.283CS..SBendtrans-72.9-17.7-169.826.9-34.5000113.8I393 L430 S431I393-P435 PolarHBondContact N-O 3.02Å; L430-P435 HydrophobicContact CB-CB 3.84Å; L430-P435 HydrophobicContact CD1-CB 4.04Å; S431-P435 WeakPolarHBondContact O-CA 3.42Å
436F97.3Very high88Confident45 Ų4566 Ų6620%0.19733%0.333CS..EExtended strand (participates in β ladder)trans-148.3168175.560.1-91.9000111.1A391 Y401 V404 S408 K434A391-F436 CarbonylContact O-C 3.58Å; A391-F436 WeakPolarHBondContact O-CA 3.37Å; A391-F436 VanDerWaalsContact O-CB 3.31Å; A391-F436 WeakPolarHBondContact O-CB 3.12Å; Y401-F436 HydrophobicContact CD2-CE2 4.2Å; Y401-F436 AromaticContact CE2-CE2 3.83Å; Y401-F436 HydrophobicContact CE2-CE2 3.83Å; Y401-F436 HydrophobicContact CE2-CZ 4.18Å; V404-F436 HydrophobicContact CB-CB 3.92Å; V404-F436 HydrophobicContact CB-CD1 4.13Å; V404-F436 HydrophobicContact CB-CD2 4.4Å; V404-F436 HydrophobicContact CB-CG 3.9Å; V404-F436 HydrophobicContact CG1-CB 4.45Å; V404-F436 HydrophobicContact CG2-CB 4.01Å; V404-F436 HydrophobicContact CG2-CD1 3.98Å; V404-F436 HydrophobicContact CG2-CD2 3.58Å; V404-F436 HydrophobicContact CG2-CE1 4.33Å; V404-F436 HydrophobicContact CG2-CE2 3.98Å; V404-F436 HydrophobicContact CG2-CG 3.58Å; V404-F436 HydrophobicContact CG2-CZ 4.33Å; S408-F436 WeakPolarHBondContact OG-CD1 3.45Å; K434-F436 VanDerWaalsContact C-N 3.26Å; K434-F436 WeakPolarHBondContact CG-O 3.44Å; K434-F436 PolarHBondContact O-N 2.85Å
437V96.7Very high87.8Confident5 Ų568.5 Ų68.53%0.0334%0.344CS..EExtended strand (participates in β ladder)trans-136.4141.7176.462.30000110.5V336 G341 C390 A391 I393 L439V336-V437 HydrophobicContact CG2-CG1 4.26Å; G341-V437 VanDerWaalsContact CA-CG2 3.49Å; C390-V437 CarbonylContact C-O 3.02Å; C390-V437 WeakPolarHBondContact CA-O 3.41Å; A391-V437 HydrophobicContact CB-CG1 4.5Å; A391-V437 PolarHBondContact N-O 3.4Å; A391-V437 PolarHBondContact O-N 2.81Å; I393-V437 HydrophobicContact CD1-CB 3.91Å; I393-V437 HydrophobicContact CD1-CG1 4.15Å; I393-V437 HydrophobicContact CG1-CB 4.35Å; I393-V437 HydrophobicContact CG1-CG1 4.15Å; V437-L439 HydrophobicContact CG1-CD2 4.4Å
438K96.6Very high87.6Confident132 Ų13271.8 Ų71.857%0.57436%0.361SS*.EExtended strand (participates in β ladder)trans-74.8131.4168.4-173172.3-175.6171.90109.2G341 D389G341-K438 VanDerWaalsContact CA-O 3.32Å; G341-K438 WeakPolarHBondContact CA-O 3.14Å; D389-K438 CarbonylContact O-C 3.47Å; D389-K438 WeakPolarHBondContact O-CA 3.5Å; D389-K438 VanDerWaalsContact OD2-CE 3.26Å; D389-K438 WeakPolarHBondContact OD2-CE 3.01Å; D389-K438 IonicContact OD2-NZ 2.81Å
439L96.2Very high87.4Confident5 Ų574.2 Ų74.23%0.02637%0.371CS..  trans-86134.4-178-58.2178.3000110.3V336 G341 V343 L373 D389 A391 M398 V437 F441V336-L439 HydrophobicContact CB-CD2 4.11Å; V336-L439 HydrophobicContact CG2-CD2 3.64Å; G341-L439 WeakPolarHBondContact O-CA 3.31Å; V343-L439 HydrophobicContact CG2-CB 4.05Å; V343-L439 HydrophobicContact CG2-CD2 4.05Å; L373-L439 HydrophobicContact CD1-CD1 3.96Å; L373-L439 HydrophobicContact CD1-CD2 4.04Å; L373-L439 HydrophobicContact CD2-CD1 4.45Å; L373-L439 HydrophobicContact CD2-CD2 4.06Å; D389-L439 WeakPolarHBondContact O-CB 3.19Å; D389-L439 PolarHBondContact O-N 2.92Å; A391-L439 HydrophobicContact CB-CD1 4.27Å; A391-L439 HydrophobicContact CB-CD2 3.86Å; A391-L439 HydrophobicContact CB-CG 4.3Å; M398-L439 HydrophobicContact CE-CD1 3.54Å; M398-L439 HydrophobicContact CG-CD1 3.91Å; M398-L439 HydrophobicContact SD-CD1 3.91Å; V437-L439 HydrophobicContact CG1-CD2 4.4Å; L439-F441 HydrophobicContact CB-CD2 4.43Å; L439-F441 HydrophobicContact CB-CE2 3.92Å; L439-F441 HydrophobicContact CD1-CE2 4.21Å; L439-F441 HydrophobicContact CD1-CZ 4.3Å
440I94.3Very high87Confident50 Ų5074.6 Ų74.626%0.25637%0.372SS..BIsolated β-bridgetrans-120.299.2177.1-51.5173.8000106.7G341 H342 V343G341-I440 PolarHBondContact O-N 3.38Å; H342-I440 WeakPolarHBondContact CA-O 3.46Å; V343-I440 PolarHBondContact N-O 2.87Å
441F90.4Very high86.6Confident19 Ų1978.9 Ų78.98%0.08339%0.393CS..  trans-77.2156.8169.3-65.7-86.8000109.7P308 I319 V343 M398 L439 D443 N444P308-F441 HydrophobicContact CB-CD1 3.74Å; P308-F441 HydrophobicContact CB-CE1 4.28Å; P308-F441 HydrophobicContact CG-CD1 4.24Å; P308-F441 HydrophobicContact CG-CE1 4.46Å; I319-F441 HydrophobicContact CD1-CE1 4.01Å; I319-F441 HydrophobicContact CD1-CZ 3.68Å; V343-F441 HydrophobicContact CB-CD1 3.92Å; V343-F441 HydrophobicContact CB-CE1 3.99Å; V343-F441 HydrophobicContact CG1-CD1 4Å; V343-F441 HydrophobicContact CG1-CE1 3.71Å; V343-F441 HydrophobicContact CG1-CZ 4.47Å; V343-F441 HydrophobicContact CG2-CD1 4.2Å; V343-F441 HydrophobicContact CG2-CE1 4.03Å; V343-F441 HydrophobicContact CG2-CE2 4.45Å; V343-F441 HydrophobicContact CG2-CZ 4.14Å; M398-F441 HydrophobicContact CE-CZ 4.21Å; L439-F441 HydrophobicContact CB-CD2 4.43Å; L439-F441 HydrophobicContact CB-CE2 3.92Å; L439-F441 HydrophobicContact CD1-CE2 4.21Å; L439-F441 HydrophobicContact CD1-CZ 4.3Å; F441-D443 PolarHBondContact O-N 2.98Å; F441-D443 VanDerWaalsContact O-N 3.14Å; F441-N444 PolarHBondContact O-N 3.14Å
442Q81.5Confident86.1Confident50 Ų5081.7 Ų81.723%0.23440%0.402CS..G310 helixtrans-50.3-41.2-176.8177.1179.5-19.200113.4Q309 P311 N444 C445Q309-Q442 PolarHBondContact O-OE1 2.97Å; P311-Q442 HydrophobicContact CG-CB 3.87Å; P311-Q442 HydrophobicContact CG-CG 3.87Å; Q442-N444 PolarHBondContact O-N 3.31Å; Q442-C445 WeakPolarHBondContact O-CB 3.47Å; Q442-C445 PolarHBondContact O-N 3.1Å
443D74.3Confident85.9Confident93 Ų9378.8 Ų78.850%0.49738%0.375SS..G310 helixtrans-64.2-13.3-175.8-49.2-32.8000112.8F441F441-D443 PolarHBondContact O-N 2.98Å; F441-D443 VanDerWaalsContact O-N 3.14Å
444N72.4Confident85.6Confident114 Ų11469 Ų6961%0.6133%0.334SS*.G310 helixtrans-109.611.7177.7-59.4-34.3000112.9F441 Q442F441-N444 PolarHBondContact O-N 3.14Å; Q442-N444 PolarHBondContact O-N 3.31Å
445C65.6Low84.9Confident40 Ų4068.8 Ų68.827%0.2734%0.336SS..  trans-86.6-10.1179.8-68.90000114Q442Q442-C445 WeakPolarHBondContact O-CB 3.47Å; Q442-C445 PolarHBondContact O-N 3.1Å
446F57.4Low83.9Confident242 Ų24272.3 Ų72.3100%1.06135%0.349SS*.  trans-127.50177.7-52.9-77.8000108.7

Retrieved 446 of 446 residues in 313.3 ms (Link to these results)

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