A0A061IAE6_CRIGR Loading...

Phagosome assembly factor 1

AlphaFold DB , UniProt , Accession A0A061IAE6, Species CRIGR (Cricetulus griseus, Chinese hamster), Gene Phaf1, Length 422 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M87.9Confident95.8Very high103 Ų10346 Ų4651%0.50722%0.223SC..  0126.70-172.2144.7106.300107.8K86 V87 K88 Q99M1-K86 VanDerWaalsContact CG-O 3.24Å; M1-K86 WeakPolarHBondContact CG-O 3.41Å; M1-V87 PolarHBondContact SD-N 3.41Å; M1-V87 VanDerWaalsContact SD-N 3.42Å; M1-K88 HydrophobicContact CE-CB 4.32Å; M1-K88 HydrophobicContact CE-CD 4.23Å; M1-K88 HydrophobicContact CE-CG 3.23Å; M1-K88 HydrophobicContact CG-CG 4.19Å; M1-Q99 HydrophobicContact CE-CG 3.92Å
2L95.3Very high96Very high10 Ų1042.2 Ų42.25%0.05220%0.204CC..EExtended strand (participates in β ladder)trans-63.7147.9175.9-61.9178.2000110.4L4 W17 I38 I39 D63 V87 K88L2-L4 HydrophobicContact CB-CD1 4.07Å; L2-L4 HydrophobicContact CB-CD2 4.06Å; L2-L4 HydrophobicContact CB-CG 3.91Å; L2-L4 HydrophobicContact CD1-CD1 4.22Å; L2-W17 HydrophobicContact CD1-CH2 4.11Å; L2-W17 HydrophobicContact CD1-CZ2 4.14Å; L2-W17 HydrophobicContact CD2-CZ2 4.18Å; L2-I38 HydrophobicContact CD2-CG2 3.58Å; L2-I39 HydrophobicContact CD1-CG1 4.29Å; L2-I39 HydrophobicContact CD2-CG1 4.39Å; L2-D63 HydrophobicContact CD1-CB 3.82Å; L2-D63 VanDerWaalsContact CD1-CG 3.41Å; L2-D63 WeakPolarHBondContact CD1-OD1 3.19Å; L2-D63 HydrophobicContact CG-CB 4.49Å; L2-D63 WeakPolarHBondContact CG-OD1 3.42Å; L2-V87 HydrophobicContact CB-CG2 4.29Å; L2-K88 PolarHBondContact O-N 3.13Å
3D97.1Very high96.1Very high59 Ų5939.2 Ų39.232%0.31619%0.192SC..EExtended strand (participates in β ladder)trans-120.2107.9173.5-170.826.2000107.8K88 K90 H95D3-K88 HydrophobicContact CB-CB 4.3Å; D3-K88 WeakPolarHBondContact OD1-CB 3.48Å; D3-K90 VanDerWaalsContact OD1-CE 3.25Å; D3-K90 WeakPolarHBondContact OD1-CE 3.19Å; D3-K90 IonicContact OD1-NZ 4Å; D3-K90 VanDerWaalsContact OD2-CE 3.25Å; D3-K90 WeakPolarHBondContact OD2-CE 3.3Å; D3-K90 IonicContact OD2-NZ 3.3Å; D3-K90 PolarHBondContact OD2-NZ 3.15Å; D3-H95 IonicContact OD1-CD2 2.97Å; D3-H95 IonicContact OD1-CE1 2.81Å; D3-H95 IonicContact OD1-NE2 3.68Å; D3-H95 PolarHBondContact OD1-NE2 2.85Å; D3-H95 IonicContact OD2-NE2 3.66Å
4L97.9Very high96Very high0 Ų040.1 Ų40.10%020%0.198CC..EExtended strand (participates in β ladder)trans-126.6138.1-164.4-53.5178.3000111.6L2 L12 G13 N14 W17 I65 V87 K88 L89 K90L2-L4 HydrophobicContact CB-CD1 4.07Å; L2-L4 HydrophobicContact CB-CD2 4.06Å; L2-L4 HydrophobicContact CB-CG 3.91Å; L2-L4 HydrophobicContact CD1-CD1 4.22Å; L4-L12 HydrophobicContact CB-CD1 3.81Å; L4-L12 HydrophobicContact CB-CG 4.27Å; L4-L12 HydrophobicContact CD1-CD1 4.2Å; L4-L12 HydrophobicContact CD1-CD2 3.98Å; L4-L12 HydrophobicContact CD1-CG 3.91Å; L4-G13 CarbonylContact C-O 3.54Å; L4-G13 VanDerWaalsContact CA-O 3.26Å; L4-G13 WeakPolarHBondContact CA-O 3.33Å; L4-N14 HydrophobicContact CD2-CB 4.44Å; L4-W17 HydrophobicContact CD1-CH2 4.1Å; L4-W17 HydrophobicContact CD2-CH2 3.34Å; L4-W17 HydrophobicContact CD2-CZ2 3.69Å; L4-W17 HydrophobicContact CD2-CZ3 4.07Å; L4-W17 HydrophobicContact CG-CH2 4.4Å; L4-I65 HydrophobicContact CD1-CD1 3.67Å; L4-V87 HydrophobicContact CD1-CG2 3.79Å; L4-V87 HydrophobicContact CG-CG2 4.12Å; L4-K88 PolarHBondContact N-O 3.04Å; L4-L89 HydrophobicContact CB-CD2 4.21Å; L4-L89 CarbonylContact O-C 3.6Å; L4-L89 WeakPolarHBondContact O-CA 3.34Å; L4-K90 PolarHBondContact O-N 2.79Å
5E98.1Very high95.8Very high53 Ų5351.2 Ų51.225%0.24825%0.249CC..EExtended strand (participates in β ladder)trans-84.7128.3168.8-17070-16300109.5V7 G13 K90 C92 G93E5-V7 HydrophobicContact CG-CG2 4.25Å; E5-G13 PolarHBondContact N-O 3.47Å; E5-G13 PolarHBondContact O-N 3.15Å; E5-G13 VanDerWaalsContact O-N 3.14Å; E5-K90 WeakPolarHBondContact OE2-CB 3.44Å; E5-C92 WeakPolarHBondContact OE1-CA 3.22Å; E5-C92 PolarHBondContact OE1-N 2.82Å; E5-G93 PolarHBondContact OE1-N 3.27Å; E5-G93 PolarHBondContact OE2-N 2.76Å
6V98.1Very high95.7Very high1 Ų156.3 Ų56.31%0.00627%0.272CS..EExtended strand (participates in β ladder)trans-90.4124.6171.2175.80000108.1L12 L89 K90 F96 L134 M171 I173V6-L12 HydrophobicContact CG2-CD1 3.85Å; V6-L89 HydrophobicContact CG2-CB 4.2Å; V6-L89 HydrophobicContact CG2-CD2 4.11Å; V6-K90 WeakPolarHBondContact CB-O 3.36Å; V6-K90 PolarHBondContact N-O 3.43Å; V6-F96 HydrophobicContact CB-CE1 4.44Å; V6-F96 HydrophobicContact CG2-CE1 3.92Å; V6-F96 HydrophobicContact CG2-CZ 4.01Å; V6-L134 HydrophobicContact CG1-CD1 4.25Å; V6-L134 HydrophobicContact CG1-CD2 3.93Å; V6-M171 HydrophobicContact CB-CE 4.22Å; V6-M171 HydrophobicContact CG1-CE 3.43Å; V6-M171 VanDerWaalsContact CG1-CE 3.43Å; V6-M171 HydrophobicContact CG2-CE 3.84Å; V6-M171 HydrophobicContact CG2-SD 4.42Å; V6-I173 HydrophobicContact CG1-CD1 3.97Å; V6-I173 HydrophobicContact CG1-CG1 4.44Å
7V96.9Very high95.6Very high48 Ų4853.8 Ų53.829%0.29126%0.259SS..EExtended strand (participates in β ladder)trans-117.4105.2170.9-168.30000108.7E5 R10 S11E5-V7 HydrophobicContact CG-CG2 4.25Å; V7-R10 HydrophobicContact CB-CB 4.15Å; V7-R10 HydrophobicContact CG1-CB 3.82Å; V7-R10 HydrophobicContact CG1-CG 4.42Å; V7-R10 PolarHBondContact O-N 2.71Å; V7-R10 VanDerWaalsContact O-N 3.07Å; V7-S11 PolarHBondContact N-O 3.46Å; V7-S11 PolarHBondContact O-N 3.2Å
8P95.1Very high95.7Very high35 Ų3554.3 Ų54.323%0.22726%0.261CS..THydrogen-bonded Turntrans-49.8144.2178-21.927.1000112.1R10 Y91 L134P8-R10 PolarHBondContact O-N 3.23Å; P8-Y91 HydrophobicContact CG-CD2 4.38Å; P8-Y91 HydrophobicContact CG-CE2 3.67Å; P8-L134 HydrophobicContact CB-CD1 3.98Å; P8-L134 HydrophobicContact CB-CG 3.92Å; P8-L134 HydrophobicContact CG-CD1 3.62Å; P8-L134 HydrophobicContact CG-CG 4.12Å
9E94.6Very high95.8Very high59 Ų5951.5 Ų51.528%0.27625%0.248SC..THydrogen-bonded Turntrans600.5-176.5-63.8-162.1130.100116.3R132 G133 Y174 G176E9-R132 HydrophobicContact CG-CG 4.15Å; E9-R132 VanDerWaalsContact OE1-CG 3.25Å; E9-R132 WeakPolarHBondContact OE1-CG 3.33Å; E9-R132 IonicContact OE1-CZ 3.57Å; E9-R132 IonicContact OE1-NE 2.82Å; E9-R132 PolarHBondContact OE1-NE 3.5Å; E9-R132 IonicContact OE1-NH2 2.95Å; E9-R132 PolarHBondContact OE1-NH2 3.15Å; E9-R132 IonicContact OE2-CZ 3.82Å; E9-R132 IonicContact OE2-NE 2.79Å; E9-R132 PolarHBondContact OE2-NE 3.11Å; E9-R132 IonicContact OE2-NH2 4Å; E9-R132 PolarHBondContact OE2-NH2 3.34Å; E9-G133 VanDerWaalsContact CG-CA 3.5Å; E9-Y174 WeakPolarHBondContact CA-O 3.24Å; E9-G176 PolarHBondContact OE1-N 3.03Å
10R95.4Very high95.9Very high135 Ų13549.3 Ų49.351%0.50924%0.238SC..THydrogen-bonded Turntrans-132.4-64.6-167.5-173.5178.6167.3-172.4-7.2114.7V7 P8 E18 T20 L21V7-R10 HydrophobicContact CB-CB 4.15Å; V7-R10 HydrophobicContact CG1-CB 3.82Å; V7-R10 HydrophobicContact CG1-CG 4.42Å; V7-R10 PolarHBondContact O-N 2.71Å; V7-R10 VanDerWaalsContact O-N 3.07Å; P8-R10 PolarHBondContact O-N 3.23Å; R10-E18 IonicContact NH2-OE1 2.75Å; R10-E18 IonicContact NH2-OE2 3.89Å; R10-T20 HydrophobicContact CG-CG2 4.25Å; R10-T20 CarbonylContact O-C 3.58Å; R10-T20 WeakPolarHBondContact O-CA 3.21Å; R10-T20 WeakPolarHBondContact O-CG2 3.37Å; R10-L21 WeakPolarHBondContact O-CG 3.45Å; R10-L21 PolarHBondContact O-N 3.44Å
11S97.5Very high96Very high3 Ų347.2 Ų47.22%0.02123%0.228CC..EExtended strand (participates in β ladder)trans-161.2165.6-165.257.40000115.1V7 F19V7-S11 PolarHBondContact N-O 3.46Å; V7-S11 PolarHBondContact O-N 3.2Å; S11-F19 CarbonylContact C-O 3.51Å; S11-F19 WeakPolarHBondContact CA-O 3.49Å; S11-F19 WeakPolarHBondContact CB-O 3.27Å
12L98.2Very high96.4Very high0 Ų042.3 Ų42.30%020%0.204CC..EExtended strand (participates in β ladder)trans-129.5124.2165.6-17868.1000108.4L4 V6 F19 I65 I79 V81 L89 I173L4-L12 HydrophobicContact CB-CD1 3.81Å; L4-L12 HydrophobicContact CB-CG 4.27Å; L4-L12 HydrophobicContact CD1-CD1 4.2Å; L4-L12 HydrophobicContact CD1-CD2 3.98Å; L4-L12 HydrophobicContact CD1-CG 3.91Å; V6-L12 HydrophobicContact CG2-CD1 3.85Å; L12-F19 PolarHBondContact N-O 2.89Å; L12-F19 PolarHBondContact O-N 3.49Å; L12-I65 HydrophobicContact CD2-CD1 3.91Å; L12-I65 HydrophobicContact CD2-CG1 4.34Å; L12-I65 HydrophobicContact CD2-CG2 4.28Å; L12-I79 HydrophobicContact CB-CD1 3.89Å; L12-I79 HydrophobicContact CB-CG2 4.09Å; L12-I79 HydrophobicContact CD2-CG2 3.68Å; L12-V81 HydrophobicContact CD2-CG2 4.26Å; L12-L89 HydrophobicContact CD1-CD2 3.92Å; L12-I173 HydrophobicContact CB-CD1 3.86Å; L12-I173 HydrophobicContact CD1-CD1 4.23Å; L12-I173 HydrophobicContact CG-CD1 4.48Å
13G97.2Very high96.5Very high4 Ų442 Ų424%0.04120%0.202CC..EExtended strand (participates in β ladder)trans-176.3-167.4-17400000114.8L4 E5 W17L4-G13 CarbonylContact C-O 3.54Å; L4-G13 VanDerWaalsContact CA-O 3.26Å; L4-G13 WeakPolarHBondContact CA-O 3.33Å; E5-G13 PolarHBondContact N-O 3.47Å; E5-G13 PolarHBondContact O-N 3.15Å; E5-G13 VanDerWaalsContact O-N 3.14Å; G13-W17 CarbonylContact C-O 3.45Å; G13-W17 VanDerWaalsContact CA-O 3.3Å; G13-W17 WeakPolarHBondContact CA-O 3.44Å
14N95.4Very high96.5Very high52 Ų5239.4 Ų39.428%0.27819%0.188SC..  trans-141.8-170.717159.145.2000109.1L4 Q16 W17L4-N14 HydrophobicContact CD2-CB 4.44Å; N14-Q16 PolarHBondContact O-N 3.15Å; N14-Q16 VanDerWaalsContact O-N 3.17Å; N14-Q16 WeakPolarHBondContact OD1-CA 3.49Å; N14-Q16 WeakPolarHBondContact OD1-CB 3.35Å; N14-Q16 PolarHBondContact OD1-N 3.19Å; N14-W17 PolarHBondContact N-O 2.62Å; N14-W17 PolarHBondContact ND2-NE1 3.08Å; N14-W17 PolarHBondContact O-N 3.35Å; N14-W17 PolarHBondContact OD1-N 3.44Å
15E92.4Very high96.5Very high206 Ų20639.8 Ų39.896%0.96319%0.19SC*.SBendtrans-62.6-21.9-178.6-61.1179177.900114.2
16Q93.3Very high96.4Very high133 Ų13339.4 Ų39.462%0.62120%0.196SC*.SBendtrans-92.1-32.1-176.9-59.9-175-9.100113N14N14-Q16 PolarHBondContact O-N 3.15Å; N14-Q16 VanDerWaalsContact O-N 3.17Å; N14-Q16 WeakPolarHBondContact OD1-CA 3.49Å; N14-Q16 WeakPolarHBondContact OD1-CB 3.35Å; N14-Q16 PolarHBondContact OD1-N 3.19Å
17W95.3Very high96.3Very high14 Ų1440.8 Ų40.85%0.05320%0.202CC..  trans-157.7148.7-177.255.4-96.4000111.3L2 L4 G13 N14 F19 I31 H35 I39L2-W17 HydrophobicContact CD1-CH2 4.11Å; L2-W17 HydrophobicContact CD1-CZ2 4.14Å; L2-W17 HydrophobicContact CD2-CZ2 4.18Å; L4-W17 HydrophobicContact CD1-CH2 4.1Å; L4-W17 HydrophobicContact CD2-CH2 3.34Å; L4-W17 HydrophobicContact CD2-CZ2 3.69Å; L4-W17 HydrophobicContact CD2-CZ3 4.07Å; L4-W17 HydrophobicContact CG-CH2 4.4Å; G13-W17 CarbonylContact C-O 3.45Å; G13-W17 VanDerWaalsContact CA-O 3.3Å; G13-W17 WeakPolarHBondContact CA-O 3.44Å; N14-W17 PolarHBondContact N-O 2.62Å; N14-W17 PolarHBondContact ND2-NE1 3.08Å; N14-W17 PolarHBondContact O-N 3.35Å; N14-W17 PolarHBondContact OD1-N 3.44Å; W17-F19 HydrophobicContact CE3-CD2 4.07Å; W17-F19 AromaticContact CE3-CE2 3.84Å; W17-F19 HydrophobicContact CE3-CE2 3.84Å; W17-F19 HydrophobicContact CE3-CZ 4.29Å; W17-F19 HydrophobicContact CH2-CD2 4.45Å; W17-F19 AromaticContact CH2-CE2 3.95Å; W17-F19 HydrophobicContact CH2-CE2 3.95Å; W17-F19 AromaticContact CZ3-CD2 3.51Å; W17-F19 HydrophobicContact CZ3-CD2 3.51Å; W17-F19 AromaticContact CZ3-CE2 3.29Å; W17-F19 HydrophobicContact CZ3-CE2 3.29Å; W17-F19 HydrophobicContact CZ3-CG 4.48Å; W17-F19 HydrophobicContact CZ3-CZ 4.13Å; W17-I31 HydrophobicContact CB-CG2 3.74Å; W17-I31 HydrophobicContact CD2-CG2 4.23Å; W17-I31 HydrophobicContact CE3-CG2 4.32Å; W17-I31 HydrophobicContact CG-CG2 4.01Å; W17-H35 AromaticContact CD1-CD2 3.61Å; W17-H35 AromaticContact CD1-CE1 3.69Å; W17-H35 AromaticContact CD1-CG 3.77Å; W17-H35 AromaticContact CD1-ND1 3.81Å; W17-H35 AromaticContact CD1-NE2 3.61Å; W17-I39 HydrophobicContact CH2-CD1 4.15Å; W17-I39 HydrophobicContact CZ2-CD1 3.8Å; W17-I39 HydrophobicContact CZ2-CG1 4.49Å
18E96.3Very high96.4Very high63 Ų6338.5 Ų38.529%0.29419%0.189SC..EExtended strand (participates in β ladder)trans-133.3141.5171.666.7170.9-148.300111.3R10 T20 I31R10-E18 IonicContact NH2-OE1 2.75Å; R10-E18 IonicContact NH2-OE2 3.89Å; E18-T20 VanDerWaalsContact CG-OG1 3.25Å; E18-T20 WeakPolarHBondContact CG-OG1 3.47Å; E18-T20 PolarHBondContact OE1-OG1 2.95Å; E18-I31 WeakPolarHBondContact O-CD1 3.26Å
19F98.1Very high96.5Very high0 Ų038 Ų380%019%0.185CC..EExtended strand (participates in β ladder)trans-93.3114.5162.8-62.9-60.4000108.5S11 L12 W17 M23 A28 I31 L32 L60 L67 L76 I79S11-F19 CarbonylContact C-O 3.51Å; S11-F19 WeakPolarHBondContact CA-O 3.49Å; S11-F19 WeakPolarHBondContact CB-O 3.27Å; L12-F19 PolarHBondContact N-O 2.89Å; L12-F19 PolarHBondContact O-N 3.49Å; W17-F19 HydrophobicContact CE3-CD2 4.07Å; W17-F19 AromaticContact CE3-CE2 3.84Å; W17-F19 HydrophobicContact CE3-CE2 3.84Å; W17-F19 HydrophobicContact CE3-CZ 4.29Å; W17-F19 HydrophobicContact CH2-CD2 4.45Å; W17-F19 AromaticContact CH2-CE2 3.95Å; W17-F19 HydrophobicContact CH2-CE2 3.95Å; W17-F19 AromaticContact CZ3-CD2 3.51Å; W17-F19 HydrophobicContact CZ3-CD2 3.51Å; W17-F19 AromaticContact CZ3-CE2 3.29Å; W17-F19 HydrophobicContact CZ3-CE2 3.29Å; W17-F19 HydrophobicContact CZ3-CG 4.48Å; W17-F19 HydrophobicContact CZ3-CZ 4.13Å; F19-M23 HydrophobicContact CB-SD 4.19Å; F19-M23 HydrophobicContact CD1-SD 3.95Å; F19-A28 HydrophobicContact CD1-CB 4.18Å; F19-A28 HydrophobicContact CE1-CB 4.18Å; F19-I31 HydrophobicContact CD1-CD1 4.32Å; F19-I31 HydrophobicContact CE1-CB 4.1Å; F19-I31 HydrophobicContact CE1-CD1 4.32Å; F19-I31 HydrophobicContact CE1-CG2 3.87Å; F19-I31 HydrophobicContact CZ-CG2 3.99Å; F19-L32 HydrophobicContact CE1-CD2 4.44Å; F19-L32 HydrophobicContact CE1-CG 4.31Å; F19-L32 HydrophobicContact CZ-CD2 3.72Å; F19-L32 HydrophobicContact CZ-CG 4.07Å; F19-L60 HydrophobicContact CE2-CD2 4.27Å; F19-L67 HydrophobicContact CB-CD2 4.2Å; F19-L67 HydrophobicContact CD1-CD1 3.69Å; F19-L67 HydrophobicContact CD2-CD1 4.04Å; F19-L67 HydrophobicContact CD2-CD2 4.14Å; F19-L67 HydrophobicContact CE1-CD1 3.76Å; F19-L67 HydrophobicContact CE2-CD1 4.11Å; F19-L67 HydrophobicContact CG-CD1 3.85Å; F19-L67 HydrophobicContact CG-CD2 4.12Å; F19-L67 HydrophobicContact CZ-CD1 3.98Å; F19-L76 HydrophobicContact CB-CD2 4Å; F19-I79 HydrophobicContact CB-CD1 4.23Å; F19-I79 WeakPolarHBondContact O-CD1 3.39Å
20T97.8Very high96.5Very high8 Ų837.7 Ų37.75%0.04919%0.192CC..EExtended strand (participates in β ladder)trans-112.2132-172.8-54.60000110R10 E18 G22 M23 P188R10-T20 HydrophobicContact CG-CG2 4.25Å; R10-T20 CarbonylContact O-C 3.58Å; R10-T20 WeakPolarHBondContact O-CA 3.21Å; R10-T20 WeakPolarHBondContact O-CG2 3.37Å; E18-T20 VanDerWaalsContact CG-OG1 3.25Å; E18-T20 WeakPolarHBondContact CG-OG1 3.47Å; E18-T20 PolarHBondContact OE1-OG1 2.95Å; T20-G22 PolarHBondContact O-N 3.49Å; T20-M23 PolarHBondContact N-SD 3.21Å; T20-M23 VanDerWaalsContact N-SD 3.41Å; T20-M23 WeakPolarHBondContact O-CB 3.37Å; T20-M23 WeakPolarHBondContact O-CG 3.29Å; T20-M23 PolarHBondContact O-N 3.2Å; T20-P188 HydrophobicContact CG2-CG 3.86Å
21L97.9Very high96.6Very high6 Ų632.7 Ų32.73%0.03118%0.175CC..THydrogen-bonded Turntrans-54.3135175.4-60.2-177000109.7R10 M23 L76 I79 I173 P185 P188R10-L21 WeakPolarHBondContact O-CG 3.45Å; R10-L21 PolarHBondContact O-N 3.44Å; L21-M23 VanDerWaalsContact C-N 3.32Å; L21-L76 HydrophobicContact CD2-CG 4.18Å; L21-I79 HydrophobicContact CD2-CD1 4.12Å; L21-I79 HydrophobicContact CD2-CG1 3.97Å; L21-I173 HydrophobicContact CD1-CG2 4.47Å; L21-P185 HydrophobicContact CB-CG 3.72Å; L21-P188 VanDerWaalsContact O-CG 3.28Å; L21-P188 WeakPolarHBondContact O-CG 3.5Å
22G97.3Very high96.6Very high0 Ų033.2 Ų33.20%018%0.178CC..THydrogen-bonded Turntrans86.7-7.4-174.900000114.4T20 R75 L76T20-G22 PolarHBondContact O-N 3.49Å; G22-R75 WeakPolarHBondContact O-CD 3.09Å; G22-R75 WeakPolarHBondContact O-CG 3.14Å; G22-L76 PolarHBondContact N-O 3.28Å
23M97.3Very high96.5Very high4 Ų439.7 Ų39.72%0.0221%0.208CC..  trans-65.1140.9176.478.8-176.8-54.800111.4F19 T20 L21 Q27 A28 I31 F69 R75 L76F19-M23 HydrophobicContact CB-SD 4.19Å; F19-M23 HydrophobicContact CD1-SD 3.95Å; T20-M23 PolarHBondContact N-SD 3.21Å; T20-M23 VanDerWaalsContact N-SD 3.41Å; T20-M23 WeakPolarHBondContact O-CB 3.37Å; T20-M23 WeakPolarHBondContact O-CG 3.29Å; T20-M23 PolarHBondContact O-N 3.2Å; L21-M23 VanDerWaalsContact C-N 3.32Å; M23-Q27 HydrophobicContact CE-CB 3.74Å; M23-A28 HydrophobicContact CE-CB 4.05Å; M23-A28 HydrophobicContact SD-CB 3.99Å; M23-I31 HydrophobicContact CE-CD1 3.76Å; M23-F69 HydrophobicContact CG-CE1 4.45Å; M23-R75 CarbonylContact O-C 3.56Å; M23-R75 VanDerWaalsContact O-CA 3.31Å; M23-R75 WeakPolarHBondContact O-CA 3.31Å; M23-L76 HydrophobicContact CG-CB 3.82Å; M23-L76 HydrophobicContact CG-CD2 4.06Å; M23-L76 PolarHBondContact O-N 3.01Å; M23-L76 HydrophobicContact SD-CD2 4.02Å
24P97Very high96.4Very high4 Ų447.3 Ų47.33%0.02624%0.24CC..BIsolated β-bridgetrans-65146.7174.1-21.733.3000112.8A26 Q27 A28 M187P24-A26 PolarHBondContact O-N 2.94Å; P24-Q27 WeakPolarHBondContact O-CB 3.43Å; P24-Q27 PolarHBondContact O-N 2.79Å; P24-A28 PolarHBondContact O-N 3.14Å; P24-M187 HydrophobicContact CG-CG 4.34Å; P24-M187 HydrophobicContact CG-SD 3.49Å; P24-M187 WeakPolarHBondContact CG-SD 3.46Å
25L97.3Very high96.4Very high8 Ų845.9 Ų45.94%0.04223%0.231CC..Hα-helixtrans-48.3-45.6175.3-179.169.9000112.9Q27 A28 V29 L58 F69 Q74 F319L25-Q27 PolarHBondContact O-N 3.41Å; L25-A28 PolarHBondContact O-N 3.14Å; L25-A28 VanDerWaalsContact O-N 3.09Å; L25-V29 HydrophobicContact CD1-CG2 4.39Å; L25-V29 HydrophobicContact CG-CG2 4.32Å; L25-V29 WeakPolarHBondContact O-CG2 3.22Å; L25-V29 PolarHBondContact O-N 2.87Å; L25-L58 HydrophobicContact CD1-CD1 3.77Å; L25-L58 HydrophobicContact CD1-CD2 4.11Å; L25-L58 HydrophobicContact CD1-CG 3.9Å; L25-F69 VanDerWaalsContact CA-CE1 3.46Å; L25-F69 HydrophobicContact CB-CD1 3.9Å; L25-F69 HydrophobicContact CB-CE1 4.13Å; L25-F69 HydrophobicContact CB-CG 4.39Å; L25-F69 HydrophobicContact CD1-CD1 3.98Å; L25-F69 HydrophobicContact CD1-CD2 3.61Å; L25-F69 HydrophobicContact CD1-CE1 4.06Å; L25-F69 HydrophobicContact CD1-CE2 3.67Å; L25-F69 HydrophobicContact CD1-CG 3.79Å; L25-F69 HydrophobicContact CD1-CZ 3.93Å; L25-Q74 PolarHBondContact N-O 3.21Å; L25-F319 HydrophobicContact CD2-CE1 4.29Å; L25-F319 HydrophobicContact CD2-CE2 4.14Å; L25-F319 HydrophobicContact CD2-CZ 3.5Å
26A95.9Very high96.4Very high44 Ų4439.7 Ų39.736%0.36421%0.21SC..Hα-helixtrans-58.2-34.4-178.900000113.1P24 A30 N320P24-A26 PolarHBondContact O-N 2.94Å; A26-A30 WeakPolarHBondContact O-CB 3.36Å; A26-A30 PolarHBondContact O-N 2.9Å; A26-N320 WeakPolarHBondContact CA-OD1 3.45Å; A26-N320 PolarHBondContact N-OD1 3.29Å
27Q96.6Very high96.4Very high31 Ų3143.9 Ų43.915%0.14522%0.22CC..Hα-helixtrans-73.5-40.6177.2-67.2-175.213.400111.6M23 P24 L25 V29 A30 I31 C191 Y197M23-Q27 HydrophobicContact CE-CB 3.74Å; P24-Q27 WeakPolarHBondContact O-CB 3.43Å; P24-Q27 PolarHBondContact O-N 2.79Å; L25-Q27 PolarHBondContact O-N 3.41Å; Q27-V29 VanDerWaalsContact C-N 3.32Å; Q27-V29 PolarHBondContact O-N 2.95Å; Q27-A30 WeakPolarHBondContact O-CB 3.49Å; Q27-A30 PolarHBondContact O-N 2.92Å; Q27-I31 WeakPolarHBondContact O-CG1 3.42Å; Q27-I31 PolarHBondContact O-N 2.91Å; Q27-C191 PolarHBondContact NE2-O 3.37Å; Q27-C191 PolarHBondContact OE1-SG 3.46Å; Q27-C191 VanDerWaalsContact OE1-SG 3.36Å; Q27-Y197 PolarHBondContact NE2-OH 3.16Å; Q27-Y197 VanDerWaalsContact NE2-OH 3.15Å
28A97.7Very high96.4Very high0 Ų047.5 Ų47.50%024%0.24CC..Hα-helixtrans-62.4-42.917500000111F19 M23 P24 L25 A30 I31 L32 L58 F69F19-A28 HydrophobicContact CD1-CB 4.18Å; F19-A28 HydrophobicContact CE1-CB 4.18Å; M23-A28 HydrophobicContact CE-CB 4.05Å; M23-A28 HydrophobicContact SD-CB 3.99Å; P24-A28 PolarHBondContact O-N 3.14Å; L25-A28 PolarHBondContact O-N 3.14Å; L25-A28 VanDerWaalsContact O-N 3.09Å; A28-A30 VanDerWaalsContact C-N 3.32Å; A28-A30 PolarHBondContact O-N 2.78Å; A28-I31 PolarHBondContact O-N 3.03Å; A28-L32 VanDerWaalsContact O-CG 3.26Å; A28-L32 WeakPolarHBondContact O-CG 3.38Å; A28-L32 PolarHBondContact O-N 2.86Å; A28-L58 HydrophobicContact CB-CD1 4.1Å; A28-F69 HydrophobicContact CB-CE1 4.08Å; A28-F69 HydrophobicContact CB-CE2 4.45Å; A28-F69 HydrophobicContact CB-CZ 3.47Å; A28-F69 VanDerWaalsContact CB-CZ 3.47Å
29V97.3Very high96.3Very high25 Ų2544.7 Ų44.715%0.15223%0.227CC..Hα-helixtrans-60.9-41.4173.6175.80000111.2L25 Q27 I31 L32 Q33 L58 N320L25-V29 HydrophobicContact CD1-CG2 4.39Å; L25-V29 HydrophobicContact CG-CG2 4.32Å; L25-V29 WeakPolarHBondContact O-CG2 3.22Å; L25-V29 PolarHBondContact O-N 2.87Å; Q27-V29 VanDerWaalsContact C-N 3.32Å; Q27-V29 PolarHBondContact O-N 2.95Å; V29-I31 PolarHBondContact O-N 2.66Å; V29-L32 PolarHBondContact O-N 2.88Å; V29-Q33 HydrophobicContact CG1-CG 4.22Å; V29-Q33 WeakPolarHBondContact O-CB 3.23Å; V29-Q33 VanDerWaalsContact O-CG 3.3Å; V29-Q33 WeakPolarHBondContact O-CG 3.44Å; V29-Q33 PolarHBondContact O-N 3.33Å; V29-L58 HydrophobicContact CG2-CD1 4.08Å; V29-N320 WeakPolarHBondContact CG1-ND2 3.19Å
30A96.2Very high96Very high51 Ų5149.9 Ų49.942%0.42125%0.249SC..Hα-helixtrans-62.9-39.9176.600000112.7A26 Q27 A28 Q33 K34A26-A30 WeakPolarHBondContact O-CB 3.36Å; A26-A30 PolarHBondContact O-N 2.9Å; Q27-A30 WeakPolarHBondContact O-CB 3.49Å; Q27-A30 PolarHBondContact O-N 2.92Å; A28-A30 VanDerWaalsContact C-N 3.32Å; A28-A30 PolarHBondContact O-N 2.78Å; A30-Q33 PolarHBondContact O-N 3Å; A30-K34 WeakPolarHBondContact O-CB 3.32Å; A30-K34 PolarHBondContact O-N 2.95Å
31I96.9Very high95.9Very high31 Ų3154.4 Ų54.416%0.15927%0.273CS..Hα-helixtrans-59.8-50.2172.5-68.5176000110W17 E18 F19 M23 Q27 A28 V29 Q33 K34 H35W17-I31 HydrophobicContact CB-CG2 3.74Å; W17-I31 HydrophobicContact CD2-CG2 4.23Å; W17-I31 HydrophobicContact CE3-CG2 4.32Å; W17-I31 HydrophobicContact CG-CG2 4.01Å; E18-I31 WeakPolarHBondContact O-CD1 3.26Å; F19-I31 HydrophobicContact CD1-CD1 4.32Å; F19-I31 HydrophobicContact CE1-CB 4.1Å; F19-I31 HydrophobicContact CE1-CD1 4.32Å; F19-I31 HydrophobicContact CE1-CG2 3.87Å; F19-I31 HydrophobicContact CZ-CG2 3.99Å; M23-I31 HydrophobicContact CE-CD1 3.76Å; Q27-I31 WeakPolarHBondContact O-CG1 3.42Å; Q27-I31 PolarHBondContact O-N 2.91Å; A28-I31 PolarHBondContact O-N 3.03Å; V29-I31 PolarHBondContact O-N 2.66Å; I31-Q33 VanDerWaalsContact C-N 3.32Å; I31-Q33 PolarHBondContact O-N 3.18Å; I31-K34 PolarHBondContact O-N 3.09Å; I31-H35 PolarHBondContact O-CD2 2.87Å; I31-H35 VanDerWaalsContact O-CD2 3.26Å; I31-H35 PolarHBondContact O-N 3.28Å
32L97Very high95.8Very high14 Ų1456.6 Ų56.67%0.07329%0.287CS..Hα-helixtrans-61-40.9-179.6-66.1167.1000112F19 A28 V29 H35 C36 I39 V42 L58 L60F19-L32 HydrophobicContact CE1-CD2 4.44Å; F19-L32 HydrophobicContact CE1-CG 4.31Å; F19-L32 HydrophobicContact CZ-CD2 3.72Å; F19-L32 HydrophobicContact CZ-CG 4.07Å; A28-L32 VanDerWaalsContact O-CG 3.26Å; A28-L32 WeakPolarHBondContact O-CG 3.38Å; A28-L32 PolarHBondContact O-N 2.86Å; V29-L32 PolarHBondContact O-N 2.88Å; L32-H35 CarbonylContact O-C 3.59Å; L32-H35 PolarHBondContact O-N 3.3Å; L32-C36 WeakPolarHBondContact O-CA 3.45Å; L32-C36 PolarHBondContact O-N 2.95Å; L32-I39 HydrophobicContact CD2-CB 4.3Å; L32-I39 HydrophobicContact CD2-CD1 3.88Å; L32-I39 HydrophobicContact CD2-CG2 3.64Å; L32-V42 HydrophobicContact CD1-CG1 4.1Å; L32-V42 HydrophobicContact CD2-CG2 4.15Å; L32-L58 HydrophobicContact CD1-CD1 3.74Å; L32-L60 HydrophobicContact CD2-CD1 4.21Å; L32-L60 HydrophobicContact CD2-CD2 4.07Å; L32-L60 HydrophobicContact CD2-CG 4.19Å
33Q95.4Very high95.8Very high135 Ų13561.1 Ų61.163%0.63131%0.308SS*.Hα-helixtrans-65-44176.1-75.2176.2-20.400112.1V29 A30 I31 H35 C36V29-Q33 HydrophobicContact CG1-CG 4.22Å; V29-Q33 WeakPolarHBondContact O-CB 3.23Å; V29-Q33 VanDerWaalsContact O-CG 3.3Å; V29-Q33 WeakPolarHBondContact O-CG 3.44Å; V29-Q33 PolarHBondContact O-N 3.33Å; A30-Q33 PolarHBondContact O-N 3Å; I31-Q33 VanDerWaalsContact C-N 3.32Å; I31-Q33 PolarHBondContact O-N 3.18Å; Q33-H35 VanDerWaalsContact C-N 3.26Å; Q33-H35 PolarHBondContact O-N 3.14Å; Q33-C36 WeakPolarHBondContact O-CB 3.43Å; Q33-C36 PolarHBondContact O-N 3.35Å; Q33-C36 PolarHBondContact O-SG 2.82Å; Q33-C36 VanDerWaalsContact O-SG 3.34Å
34K96.4Very high95.7Very high164 Ų16464.5 Ų64.571%0.71333%0.329SS*.Hα-helixtrans-63.4-33.9177.5-174.1-178.9177.4-1710111.9A30 I31A30-K34 WeakPolarHBondContact O-CB 3.32Å; A30-K34 PolarHBondContact O-N 2.95Å; I31-K34 PolarHBondContact O-N 3.09Å
35H95.1Very high95.7Very high22 Ų2267.6 Ų67.610%0.10235%0.345CS..THydrogen-bonded Turntrans-107.224.6-177.3-63.3-77.5000113.7W17 I31 L32 Q33 R37 I38 I39W17-H35 AromaticContact CD1-CD2 3.61Å; W17-H35 AromaticContact CD1-CE1 3.69Å; W17-H35 AromaticContact CD1-CG 3.77Å; W17-H35 AromaticContact CD1-ND1 3.81Å; W17-H35 AromaticContact CD1-NE2 3.61Å; I31-H35 PolarHBondContact O-CD2 2.87Å; I31-H35 VanDerWaalsContact O-CD2 3.26Å; I31-H35 PolarHBondContact O-N 3.28Å; L32-H35 CarbonylContact O-C 3.59Å; L32-H35 PolarHBondContact O-N 3.3Å; Q33-H35 VanDerWaalsContact C-N 3.26Å; Q33-H35 PolarHBondContact O-N 3.14Å; H35-R37 PolarHBondContact O-N 2.81Å; H35-I38 PolarHBondContact O-N 2.9Å; H35-I39 HydrophobicContact CB-CD1 4.36Å; H35-I39 PolarHBondContact O-N 2.96Å
36C93.3Very high95.6Very high77 Ų7770.9 Ų70.952%0.5236%0.357SS..THydrogen-bonded Turntrans-61.3-16.6-175.664.70000115.1L32 Q33L32-C36 WeakPolarHBondContact O-CA 3.45Å; L32-C36 PolarHBondContact O-N 2.95Å; Q33-C36 WeakPolarHBondContact O-CB 3.43Å; Q33-C36 PolarHBondContact O-N 3.35Å; Q33-C36 PolarHBondContact O-SG 2.82Å; Q33-C36 VanDerWaalsContact O-SG 3.34Å
37R93.3Very high95.5Very high220 Ų22070.1 Ų70.183%0.8335%0.349SS*.THydrogen-bonded Turntrans-75.1-27.9173.4-65.8-175.5-179.6-177.60.4112.7H35 K40H35-R37 PolarHBondContact O-N 2.81Å; R37-K40 WeakPolarHBondContact O-CE 3.23Å
38I93.6Very high95.2Very high90 Ų9074.4 Ų74.446%0.46237%0.369SS..THydrogen-bonded Turntrans-100.9-50.7-175.5-53.6173.3000109.4L2 H35L2-I38 HydrophobicContact CD2-CG2 3.58Å; H35-I38 PolarHBondContact O-N 2.9Å
39I94.4Very high94.9Very high5 Ų582.2 Ų82.23%0.02641%0.406CS..SBendtrans-93.7111.4179.1-53.3172.6000108.3L2 W17 L32 H35 V42 L60L2-I39 HydrophobicContact CD1-CG1 4.29Å; L2-I39 HydrophobicContact CD2-CG1 4.39Å; W17-I39 HydrophobicContact CH2-CD1 4.15Å; W17-I39 HydrophobicContact CZ2-CD1 3.8Å; W17-I39 HydrophobicContact CZ2-CG1 4.49Å; L32-I39 HydrophobicContact CD2-CB 4.3Å; L32-I39 HydrophobicContact CD2-CD1 3.88Å; L32-I39 HydrophobicContact CD2-CG2 3.64Å; H35-I39 HydrophobicContact CB-CD1 4.36Å; H35-I39 PolarHBondContact O-N 2.96Å; I39-V42 HydrophobicContact CG2-CG2 3.9Å; I39-L60 HydrophobicContact CG2-CD2 3.69Å; I39-L60 HydrophobicContact CG2-CG 3.83Å
40K92.9Very high94.6Very high108 Ų10883.1 Ų83.147%0.4741%0.413SS..  trans-121.4163.5-174.7-62.2-178.5-175.91790111.5R37 V42R37-K40 WeakPolarHBondContact O-CE 3.23Å; K40-V42 VanDerWaalsContact C-N 3.34Å; K40-V42 PolarHBondContact O-N 2.93Å
41N94.4Very high94.4Very high103 Ų10380.9 Ų80.955%0.55139%0.394SS*.  trans52.948.6177.9-61.3-12.9000113.4T61 Q62N41-T61 WeakPolarHBondContact CB-OG1 3.29Å; N41-T61 PolarHBondContact O-OG1 2.89Å; N41-Q62 HydrophobicContact CB-CG 4.19Å; N41-Q62 PolarHBondContact ND2-NE2 2.9Å
42V96.5Very high94.3Very high53 Ų5381 Ų8132%0.32140%0.395SS..EExtended strand (participates in β ladder)trans-76.7131.1172.2-176.40000109.1L32 I39 K40 N59 L60L32-V42 HydrophobicContact CD1-CG1 4.1Å; L32-V42 HydrophobicContact CD2-CG2 4.15Å; I39-V42 HydrophobicContact CG2-CG2 3.9Å; K40-V42 VanDerWaalsContact C-N 3.34Å; K40-V42 PolarHBondContact O-N 2.93Å; V42-N59 WeakPolarHBondContact CA-O 3.26Å; V42-L60 HydrophobicContact CG1-CD1 4.46Å; V42-L60 HydrophobicContact CG2-CG 4.34Å
43Q96.7Very high94.1Very high94 Ų9483.8 Ų83.844%0.43942%0.416SS..EExtended strand (participates in β ladder)trans-110.3145.9172.4-60.6171.9-20.700109.9L45 L58 N59 T61Q43-L45 HydrophobicContact CB-CD2 4.35Å; Q43-L58 WeakPolarHBondContact O-CA 3.43Å; Q43-N59 HydrophobicContact CB-CB 4.25Å; Q43-N59 PolarHBondContact N-O 3.39Å; Q43-N59 PolarHBondContact O-N 3.01Å; Q43-N59 PolarHBondContact OE1-ND2 3.36Å; Q43-T61 HydrophobicContact CG-CG2 4.06Å
44V95.8Very high94Very high75 Ų7582.9 Ų82.946%0.45541%0.411SS..EExtended strand (participates in β ladder)trans-107.2119.7171-173.20000107.5Y46 I57 L58V44-Y46 HydrophobicContact CG1-CD1 4.38Å; V44-I57 WeakPolarHBondContact CA-O 3.44Å; V44-L58 HydrophobicContact CB-CD2 4.38Å; V44-L58 HydrophobicContact CG1-CD2 4.21Å; V44-L58 HydrophobicContact CG2-CD2 3.77Å
45L96.9Very high94Very high69 Ų6976.9 Ų76.936%0.36139%0.387SS..EExtended strand (participates in β ladder)trans-112.1130.9179-45.5172.7000109.1Q43 I57 N59Q43-L45 HydrophobicContact CB-CD2 4.35Å; L45-I57 HydrophobicContact CB-CB 4.14Å; L45-I57 HydrophobicContact CD1-CB 4.43Å; L45-I57 HydrophobicContact CD1-CG2 4.45Å; L45-I57 PolarHBondContact N-O 2.78Å; L45-I57 PolarHBondContact O-N 2.77Å; L45-N59 HydrophobicContact CD1-CB 4.26Å
46Y95.3Very high94.1Very high77 Ų7776 Ų7630%0.30238%0.383SS..  trans-154.3158.9177.967-88.3000110.4V44 E48 P314V44-Y46 HydrophobicContact CG1-CD1 4.38Å; Y46-E48 HydrophobicContact CE2-CB 4.18Å; Y46-P314 HydrophobicContact CD1-CB 4.03Å; Y46-P314 HydrophobicContact CD2-CB 3.54Å; Y46-P314 HydrophobicContact CD2-CG 3.6Å; Y46-P314 HydrophobicContact CE1-CB 4.31Å; Y46-P314 HydrophobicContact CE2-CB 3.87Å; Y46-P314 HydrophobicContact CE2-CG 4.22Å; Y46-P314 HydrophobicContact CG-CB 3.63Å; Y46-P314 HydrophobicContact CG-CG 3.93Å
47S94.3Very high94.3Very high28 Ų2874.1 Ų74.120%0.19637%0.367CS..  trans-86.5117.9171-179.60000109.8S50 P51S47-S50 VanDerWaalsContact CB-O 3.31Å; S47-S50 WeakPolarHBondContact CB-O 3.4Å; S47-S50 PolarHBondContact OG-N 3.17Å; S47-S50 PolarHBondContact OG-O 3.3Å; S47-S50 PolarHBondContact OG-OG 2.82Å; S47-P51 VanDerWaalsContact O-CA 3.22Å; S47-P51 WeakPolarHBondContact O-CA 3.47Å; S47-P51 WeakPolarHBondContact O-CB 3.4Å
48E90.2Very high94.6Very high121 Ų12163.8 Ų63.857%0.56533%0.328SS*.SBendtrans-71-42.3177.9-174.1175.7-177.100112.1Y46 N398Y46-E48 HydrophobicContact CE2-CB 4.18Å; E48-N398 PolarHBondContact O-ND2 2.76Å
49Q90.4Very high94.8Very high165 Ų16560.2 Ų60.277%0.77131%0.31SS*.SBendtrans-75.9-33.3-178.5-64.2-177.17.700112.9
50S92.2Very high95Very high43 Ų4360 Ų6030%0.30131%0.309SS..  trans-137.869.8-175.455.70000111.1S47 L52 S53S47-S50 VanDerWaalsContact CB-O 3.31Å; S47-S50 WeakPolarHBondContact CB-O 3.4Å; S47-S50 PolarHBondContact OG-N 3.17Å; S47-S50 PolarHBondContact OG-O 3.3Å; S47-S50 PolarHBondContact OG-OG 2.82Å; S50-L52 PolarHBondContact O-N 2.84Å; S50-S53 VanDerWaalsContact CB-OG 3.24Å; S50-S53 WeakPolarHBondContact CB-OG 3.45Å; S50-S53 PolarHBondContact O-N 2.83Å; S50-S53 VanDerWaalsContact O-N 3.13Å; S50-S53 PolarHBondContact O-OG 3.03Å; S50-S53 PolarHBondContact OG-OG 2.79Å
51P92.3Very high95.2Very high4 Ų456.4 Ų56.43%0.02630%0.296CS..THydrogen-bonded Turntrans-64.4-14.4-173.425-35.8000114.8S47 Y313 P314S47-P51 VanDerWaalsContact O-CA 3.22Å; S47-P51 WeakPolarHBondContact O-CA 3.47Å; S47-P51 WeakPolarHBondContact O-CB 3.4Å; P51-Y313 HydrophobicContact CB-CD1 3.99Å; P51-Y313 HydrophobicContact CB-CE1 4.49Å; P51-Y313 HydrophobicContact CG-CD1 3.68Å; P51-Y313 HydrophobicContact CG-CE1 3.99Å; P51-P314 HydrophobicContact CB-CG 3.92Å
52L93.9Very high95.2Very high35 Ų3555.8 Ų55.818%0.18329%0.29CS..THydrogen-bonded Turntrans-96-9.7178.7-62.6175.8000114S50 F72 Y313 Y348S50-L52 PolarHBondContact O-N 2.84Å; L52-F72 HydrophobicContact CB-CE1 4.48Å; L52-F72 HydrophobicContact CB-CZ 4.15Å; L52-F72 HydrophobicContact CD1-CE1 4.24Å; L52-F72 HydrophobicContact CD2-CD1 4.22Å; L52-F72 HydrophobicContact CD2-CE1 4.26Å; L52-F72 HydrophobicContact CD2-CG 4.5Å; L52-Y313 HydrophobicContact CD1-CE1 4.3Å; L52-Y313 HydrophobicContact CD2-CE1 3.78Å; L52-Y313 HydrophobicContact CG-CE1 3.91Å; L52-Y348 HydrophobicContact CD1-CD1 3.75Å; L52-Y348 HydrophobicContact CD1-CG 4.46Å; L52-Y348 HydrophobicContact CD2-CD1 3.98Å; L52-Y348 HydrophobicContact CD2-CE1 4.12Å
53S93.7Very high95.2Very high72 Ų7253.8 Ų53.850%0.50328%0.277SS..THydrogen-bonded Turntrans-87.2-18.5-177.160.70000113.3S50S50-S53 VanDerWaalsContact CB-OG 3.24Å; S50-S53 WeakPolarHBondContact CB-OG 3.45Å; S50-S53 PolarHBondContact O-N 2.83Å; S50-S53 VanDerWaalsContact O-N 3.13Å; S50-S53 PolarHBondContact O-OG 3.03Å; S50-S53 PolarHBondContact OG-OG 2.79Å
54H93.1Very high95.2Very high116 Ų11649.3 Ų49.354%0.53726%0.256SS..SBendtrans-133.4147.6-178.6-58.481.8000109.9A71H54-A71 WeakPolarHBondContact O-CB 3.4Å
55D96Very high95.3Very high37 Ų3745.7 Ų45.720%0.19824%0.235CC..  trans-61.2150.4173.1-68.8-25.9000111.7L68 F69 K77D55-L68 HydrophobicContact CB-CB 4.37Å; D55-F69 CarbonylContact C-O 3.57Å; D55-F69 VanDerWaalsContact CA-O 3.3Å; D55-F69 WeakPolarHBondContact CA-O 3.38Å; D55-F69 VanDerWaalsContact CB-O 3.24Å; D55-F69 WeakPolarHBondContact CB-O 3.47Å; D55-K77 IonicContact OD1-NZ 3.35Å; D55-K77 PolarHBondContact OD1-NZ 2.86Å; D55-K77 WeakPolarHBondContact OD2-CE 3.3Å; D55-K77 IonicContact OD2-NZ 2.91Å; D55-K77 PolarHBondContact OD2-NZ 3.48Å
56L97.3Very high95.4Very high4 Ų445 Ų452%0.02123%0.229CC..EExtended strand (participates in β ladder)trans-79.1123.8169.4-75.9155.5000108.6F69 Q74 P314 F319L56-F69 HydrophobicContact CB-CB 4Å; L56-F69 PolarHBondContact N-O 3.31Å; L56-F69 WeakPolarHBondContact O-CB 3.33Å; L56-F69 PolarHBondContact O-N 3.33Å; L56-Q74 HydrophobicContact CD1-CG 3.87Å; L56-P314 HydrophobicContact CD2-CB 4.01Å; L56-P314 HydrophobicContact CD2-CG 3.92Å; L56-F319 HydrophobicContact CD2-CZ 4.24Å
57I98.4Very high95.6Very high38 Ų3841.3 Ų41.320%0.19521%0.214CC..EExtended strand (participates in β ladder)trans-114.7126-174.3-49.9177.9000110.5V44 L45 K66 L67 L68V44-I57 WeakPolarHBondContact CA-O 3.44Å; L45-I57 HydrophobicContact CB-CB 4.14Å; L45-I57 HydrophobicContact CD1-CB 4.43Å; L45-I57 HydrophobicContact CD1-CG2 4.45Å; L45-I57 PolarHBondContact N-O 2.78Å; L45-I57 PolarHBondContact O-N 2.77Å; I57-K66 HydrophobicContact CG2-CB 3.97Å; I57-K66 HydrophobicContact CG2-CD 4.43Å; I57-K66 HydrophobicContact CG2-CG 3.97Å; I57-L67 WeakPolarHBondContact CA-O 3.31Å; I57-L68 HydrophobicContact CG1-CG 4.32Å
58L98.4Very high95.8Very high3 Ų341.4 Ų41.42%0.01621%0.212CC..EExtended strand (participates in β ladder)trans-95.6113.9161.2-56.3-179.5000108.5L25 A28 V29 L32 Q43 V44 K66 L67 F69L25-L58 HydrophobicContact CD1-CD1 3.77Å; L25-L58 HydrophobicContact CD1-CD2 4.11Å; L25-L58 HydrophobicContact CD1-CG 3.9Å; A28-L58 HydrophobicContact CB-CD1 4.1Å; V29-L58 HydrophobicContact CG2-CD1 4.08Å; L32-L58 HydrophobicContact CD1-CD1 3.74Å; Q43-L58 WeakPolarHBondContact O-CA 3.43Å; V44-L58 HydrophobicContact CB-CD2 4.38Å; V44-L58 HydrophobicContact CG1-CD2 4.21Å; V44-L58 HydrophobicContact CG2-CD2 3.77Å; L58-K66 WeakPolarHBondContact O-CA 3.47Å; L58-L67 HydrophobicContact CB-CB 4.19Å; L58-L67 HydrophobicContact CB-CD1 4.43Å; L58-L67 HydrophobicContact CD1-CD1 4.47Å; L58-L67 PolarHBondContact N-O 3Å; L58-L67 PolarHBondContact O-N 2.95Å; L58-F69 HydrophobicContact CB-CE2 4.37Å; L58-F69 HydrophobicContact CD1-CE2 3.67Å; L58-F69 HydrophobicContact CD1-CZ 4.09Å; L58-F69 HydrophobicContact CG-CD2 4.35Å; L58-F69 HydrophobicContact CG-CE2 3.78Å
59N98.4Very high96.2Very high14 Ų1435.6 Ų35.68%0.07519%0.185CC..EExtended strand (participates in β ladder)trans-105.6108.1-176.1-177.928.9000110.3V42 Q43 L45 T61 K66 Y82V42-N59 WeakPolarHBondContact CA-O 3.26Å; Q43-N59 HydrophobicContact CB-CB 4.25Å; Q43-N59 PolarHBondContact N-O 3.39Å; Q43-N59 PolarHBondContact O-N 3.01Å; Q43-N59 PolarHBondContact OE1-ND2 3.36Å; L45-N59 HydrophobicContact CD1-CB 4.26Å; N59-T61 WeakPolarHBondContact ND2-CG2 2.96Å; N59-T61 PolarHBondContact O-N 3.34Å; N59-K66 HydrophobicContact CB-CG 4.19Å; N59-K66 WeakPolarHBondContact OD1-CG 3.3Å; N59-Y82 WeakPolarHBondContact OD1-CE1 3.1Å; N59-Y82 PolarHBondContact OD1-OH 2.64Å
60L97.8Very high96.5Very high0 Ų029 Ų290%016%0.156CC..EExtended strand (participates in β ladder)trans-86.681.1176.8-72.862.5000108F19 L32 I39 V42 Q62 D63 G64 I65 L67F19-L60 HydrophobicContact CE2-CD2 4.27Å; L32-L60 HydrophobicContact CD2-CD1 4.21Å; L32-L60 HydrophobicContact CD2-CD2 4.07Å; L32-L60 HydrophobicContact CD2-CG 4.19Å; I39-L60 HydrophobicContact CG2-CD2 3.69Å; I39-L60 HydrophobicContact CG2-CG 3.83Å; V42-L60 HydrophobicContact CG1-CD1 4.46Å; V42-L60 HydrophobicContact CG2-CG 4.34Å; L60-Q62 VanDerWaalsContact C-N 3.26Å; L60-Q62 PolarHBondContact O-N 2.93Å; L60-D63 HydrophobicContact CB-CB 4.19Å; L60-D63 PolarHBondContact O-N 2.82Å; L60-G64 PolarHBondContact O-N 2.83Å; L60-G64 VanDerWaalsContact O-N 3.07Å; L60-I65 HydrophobicContact CB-CB 4.26Å; L60-I65 HydrophobicContact CD2-CB 4.44Å; L60-I65 PolarHBondContact N-O 2.68Å; L60-I65 PolarHBondContact O-N 2.88Å; L60-L67 HydrophobicContact CD1-CD1 4.34Å; L60-L67 HydrophobicContact CD1-CG 4.43Å
61T96.6Very high96.6Very high33 Ų3327.2 Ų27.220%0.20214%0.143CC..THydrogen-bonded Turntrans-60.6-31.9-167.257.30000114.7N41 Q43 N59 Y82N41-T61 WeakPolarHBondContact CB-OG1 3.29Å; N41-T61 PolarHBondContact O-OG1 2.89Å; Q43-T61 HydrophobicContact CG-CG2 4.06Å; N59-T61 WeakPolarHBondContact ND2-CG2 2.96Å; N59-T61 PolarHBondContact O-N 3.34Å; T61-Y82 WeakPolarHBondContact CA-OH 3.3Å; T61-Y82 PolarHBondContact O-OH 2.89Å
62Q95.9Very high96.6Very high91 Ų9131.3 Ų31.343%0.42516%0.161SC..THydrogen-bonded Turntrans-79.9-19179.1-73.5-166-10.800113.7N41 L60N41-Q62 HydrophobicContact CB-CG 4.19Å; N41-Q62 PolarHBondContact ND2-NE2 2.9Å; L60-Q62 VanDerWaalsContact C-N 3.26Å; L60-Q62 PolarHBondContact O-N 2.93Å
63D96.1Very high96.6Very high10 Ų1032 Ų325%0.05316%0.164CC..THydrogen-bonded Turntrans-108.6-7.8-174.2-54.8-64.6000112.3L2 L60 I65L2-D63 HydrophobicContact CD1-CB 3.82Å; L2-D63 VanDerWaalsContact CD1-CG 3.41Å; L2-D63 WeakPolarHBondContact CD1-OD1 3.19Å; L2-D63 HydrophobicContact CG-CB 4.49Å; L2-D63 WeakPolarHBondContact CG-OD1 3.42Å; L60-D63 HydrophobicContact CB-CB 4.19Å; L60-D63 PolarHBondContact O-N 2.82Å; D63-I65 HydrophobicContact CB-CD1 4.09Å; D63-I65 HydrophobicContact CB-CG1 4.43Å
64G96.9Very high96.7Very high0 Ų028.7 Ų28.70%014%0.141CC..THydrogen-bonded Turntrans74.824.6178.500000113.7L60 V81 Y82 D83L60-G64 PolarHBondContact O-N 2.83Å; L60-G64 VanDerWaalsContact O-N 3.07Å; G64-V81 CarbonylContact O-C 3.52Å; G64-V81 WeakPolarHBondContact O-CA 3.49Å; G64-Y82 VanDerWaalsContact C-CD1 3.49Å; G64-Y82 VanDerWaalsContact O-CD1 3.24Å; G64-Y82 WeakPolarHBondContact O-CD1 3.26Å; G64-Y82 PolarHBondContact O-N 2.83Å; G64-D83 PolarHBondContact O-N 3.44Å
65I98.4Very high96.9Very high0 Ų025.2 Ų25.20%012%0.123CC..EExtended strand (participates in β ladder)trans-119.7137.2-173-59.5163.5000110.5L4 L12 L60 D63 L67 I79 E80 V81 V87L4-I65 HydrophobicContact CD1-CD1 3.67Å; L12-I65 HydrophobicContact CD2-CD1 3.91Å; L12-I65 HydrophobicContact CD2-CG1 4.34Å; L12-I65 HydrophobicContact CD2-CG2 4.28Å; L60-I65 HydrophobicContact CB-CB 4.26Å; L60-I65 HydrophobicContact CD2-CB 4.44Å; L60-I65 PolarHBondContact N-O 2.68Å; L60-I65 PolarHBondContact O-N 2.88Å; D63-I65 HydrophobicContact CB-CD1 4.09Å; D63-I65 HydrophobicContact CB-CG1 4.43Å; I65-L67 HydrophobicContact CG2-CD2 4.07Å; I65-I79 HydrophobicContact CG2-CG2 4.19Å; I65-E80 CarbonylContact C-O 3.56Å; I65-E80 WeakPolarHBondContact CA-O 3.28Å; I65-V81 HydrophobicContact CG1-CG2 4.37Å; I65-V87 HydrophobicContact CD1-CG2 4.43Å
66K98.6Very high97Very high54 Ų5423.5 Ų23.524%0.23511%0.114CC..EExtended strand (participates in β ladder)trans-120.8134.8167.6-75.5163.8177.7179.50109.9I57 L58 N59 L68 E80 Y82I57-K66 HydrophobicContact CG2-CB 3.97Å; I57-K66 HydrophobicContact CG2-CD 4.43Å; I57-K66 HydrophobicContact CG2-CG 3.97Å; L58-K66 WeakPolarHBondContact O-CA 3.47Å; N59-K66 HydrophobicContact CB-CG 4.19Å; N59-K66 WeakPolarHBondContact OD1-CG 3.3Å; K66-L68 HydrophobicContact CB-CD1 3.89Å; K66-E80 HydrophobicContact CB-CB 4.2Å; K66-E80 WeakPolarHBondContact CD-OE2 3.43Å; K66-E80 PolarHBondContact N-O 2.81Å; K66-E80 IonicContact NZ-OE2 3.44Å; K66-E80 PolarHBondContact O-N 2.98Å; K66-Y82 HydrophobicContact CB-CD1 4.48Å; K66-Y82 HydrophobicContact CD-CD1 3.77Å; K66-Y82 HydrophobicContact CD-CE1 4.16Å; K66-Y82 HydrophobicContact CG-CD1 3.78Å; K66-Y82 HydrophobicContact CG-CE1 3.82Å
67L98.6Very high97Very high0 Ų024.9 Ų24.90%012%0.12CC..EExtended strand (participates in β ladder)trans-107.5113.1172.9-54.4177.9000107.5F19 I57 L58 L60 I65 F69 L76 I79F19-L67 HydrophobicContact CB-CD2 4.2Å; F19-L67 HydrophobicContact CD1-CD1 3.69Å; F19-L67 HydrophobicContact CD2-CD1 4.04Å; F19-L67 HydrophobicContact CD2-CD2 4.14Å; F19-L67 HydrophobicContact CE1-CD1 3.76Å; F19-L67 HydrophobicContact CE2-CD1 4.11Å; F19-L67 HydrophobicContact CG-CD1 3.85Å; F19-L67 HydrophobicContact CG-CD2 4.12Å; F19-L67 HydrophobicContact CZ-CD1 3.98Å; I57-L67 WeakPolarHBondContact CA-O 3.31Å; L58-L67 HydrophobicContact CB-CB 4.19Å; L58-L67 HydrophobicContact CB-CD1 4.43Å; L58-L67 HydrophobicContact CD1-CD1 4.47Å; L58-L67 PolarHBondContact N-O 3Å; L58-L67 PolarHBondContact O-N 2.95Å; L60-L67 HydrophobicContact CD1-CD1 4.34Å; L60-L67 HydrophobicContact CD1-CG 4.43Å; I65-L67 HydrophobicContact CG2-CD2 4.07Å; L67-F69 HydrophobicContact CB-CD2 4.36Å; L67-F69 HydrophobicContact CB-CE2 3.56Å; L67-F69 HydrophobicContact CB-CZ 4.2Å; L67-F69 HydrophobicContact CD1-CE2 4.49Å; L67-F69 WeakPolarHBondContact O-CD2 3.27Å; L67-L76 HydrophobicContact CB-CD1 3.74Å; L67-L76 HydrophobicContact CD2-CD1 4.29Å; L67-L76 HydrophobicContact CD2-CD2 4.42Å; L67-I79 HydrophobicContact CD2-CB 4.37Å; L67-I79 HydrophobicContact CD2-CG1 3.94Å; L67-I79 HydrophobicContact CD2-CG2 3.95Å
68L98.4Very high97Very high29 Ų2923.3 Ų23.315%0.15211%0.112CC..EExtended strand (participates in β ladder)trans-98.1115.2-178-69.572.4000108.7D55 I57 K66 K77 V78 E80D55-L68 HydrophobicContact CB-CB 4.37Å; I57-L68 HydrophobicContact CG1-CG 4.32Å; K66-L68 HydrophobicContact CB-CD1 3.89Å; L68-K77 WeakPolarHBondContact O-CB 3.31Å; L68-K77 PolarHBondContact O-N 2.87Å; L68-V78 HydrophobicContact CB-CB 4.18Å; L68-V78 HydrophobicContact CD2-CB 4.46Å; L68-V78 PolarHBondContact N-O 2.78Å; L68-V78 PolarHBondContact O-N 3.27Å; L68-E80 HydrophobicContact CD1-CB 4.05Å
69F98.3Very high97Very high0 Ų023.1 Ų23.10%011%0.111CC..EExtended strand (participates in β ladder)trans-101.3132.6178-64.9-99.7000109.8M23 L25 A28 D55 L56 L58 L67 A71 R75 L76M23-F69 HydrophobicContact CG-CE1 4.45Å; L25-F69 VanDerWaalsContact CA-CE1 3.46Å; L25-F69 HydrophobicContact CB-CD1 3.9Å; L25-F69 HydrophobicContact CB-CE1 4.13Å; L25-F69 HydrophobicContact CB-CG 4.39Å; L25-F69 HydrophobicContact CD1-CD1 3.98Å; L25-F69 HydrophobicContact CD1-CD2 3.61Å; L25-F69 HydrophobicContact CD1-CE1 4.06Å; L25-F69 HydrophobicContact CD1-CE2 3.67Å; L25-F69 HydrophobicContact CD1-CG 3.79Å; L25-F69 HydrophobicContact CD1-CZ 3.93Å; A28-F69 HydrophobicContact CB-CE1 4.08Å; A28-F69 HydrophobicContact CB-CE2 4.45Å; A28-F69 HydrophobicContact CB-CZ 3.47Å; A28-F69 VanDerWaalsContact CB-CZ 3.47Å; D55-F69 CarbonylContact C-O 3.57Å; D55-F69 VanDerWaalsContact CA-O 3.3Å; D55-F69 WeakPolarHBondContact CA-O 3.38Å; D55-F69 VanDerWaalsContact CB-O 3.24Å; D55-F69 WeakPolarHBondContact CB-O 3.47Å; L56-F69 HydrophobicContact CB-CB 4Å; L56-F69 PolarHBondContact N-O 3.31Å; L56-F69 WeakPolarHBondContact O-CB 3.33Å; L56-F69 PolarHBondContact O-N 3.33Å; L58-F69 HydrophobicContact CB-CE2 4.37Å; L58-F69 HydrophobicContact CD1-CE2 3.67Å; L58-F69 HydrophobicContact CD1-CZ 4.09Å; L58-F69 HydrophobicContact CG-CD2 4.35Å; L58-F69 HydrophobicContact CG-CE2 3.78Å; L67-F69 HydrophobicContact CB-CD2 4.36Å; L67-F69 HydrophobicContact CB-CE2 3.56Å; L67-F69 HydrophobicContact CB-CZ 4.2Å; L67-F69 HydrophobicContact CD1-CE2 4.49Å; L67-F69 WeakPolarHBondContact O-CD2 3.27Å; F69-A71 PolarHBondContact O-N 3.09Å; F69-R75 CarbonylContact C-O 3.5Å; F69-R75 VanDerWaalsContact CA-O 3.28Å; F69-R75 WeakPolarHBondContact CA-O 3.37Å; F69-R75 VanDerWaalsContact CD1-C 3.5Å; F69-L76 HydrophobicContact CD1-CB 4.08Å; F69-L76 VanDerWaalsContact CD1-N 3.3Å; F69-L76 HydrophobicContact CD2-CD1 4.43Å; F69-L76 HydrophobicContact CE1-CB 3.7Å; F69-L76 HydrophobicContact CE1-CD1 4.28Å; F69-L76 HydrophobicContact CE2-CD1 4.09Å; F69-L76 HydrophobicContact CZ-CB 4.17Å; F69-L76 HydrophobicContact CZ-CD1 3.97Å
70D96.8Very high97Very high27 Ų2723.2 Ų23.214%0.14411%0.111CC..  trans-57.9136.2176.9175.283.9000111.4F72 N73 Q74 R75 K77 A184D70-F72 VanDerWaalsContact C-N 3.25Å; D70-F72 PolarHBondContact O-N 3.41Å; D70-F72 WeakPolarHBondContact OD2-CA 3.06Å; D70-F72 WeakPolarHBondContact OD2-CB 3.44Å; D70-F72 PolarHBondContact OD2-N 3.21Å; D70-N73 WeakPolarHBondContact CB-OD1 3.34Å; D70-N73 PolarHBondContact OD2-N 3.46Å; D70-N73 PolarHBondContact OD2-ND2 3.17Å; D70-N73 PolarHBondContact OD2-OD1 2.82Å; D70-Q74 WeakPolarHBondContact O-CA 3.4Å; D70-Q74 PolarHBondContact O-N 3.44Å; D70-R75 PolarHBondContact N-O 3.28Å; D70-K77 HydrophobicContact CB-CB 4.49Å; D70-K77 HydrophobicContact CB-CD 4.48Å; D70-A184 HydrophobicContact CB-CB 3.75Å
71A94.4Very high97Very high4 Ų423.2 Ų23.23%0.03311%0.111CC..THydrogen-bonded Turntrans-66.8-26.3-172.600000113.8H54 F69H54-A71 WeakPolarHBondContact O-CB 3.4Å; F69-A71 PolarHBondContact O-N 3.09Å
72F93.3Very high97Very high91 Ų9124.2 Ų24.240%0.39911%0.111SC..THydrogen-bonded Turntrans-88.2-63.8-177.3-66.2-96000110.5L52 D70 R324 Y348L52-F72 HydrophobicContact CB-CE1 4.48Å; L52-F72 HydrophobicContact CB-CZ 4.15Å; L52-F72 HydrophobicContact CD1-CE1 4.24Å; L52-F72 HydrophobicContact CD2-CD1 4.22Å; L52-F72 HydrophobicContact CD2-CE1 4.26Å; L52-F72 HydrophobicContact CD2-CG 4.5Å; D70-F72 VanDerWaalsContact C-N 3.25Å; D70-F72 PolarHBondContact O-N 3.41Å; D70-F72 WeakPolarHBondContact OD2-CA 3.06Å; D70-F72 WeakPolarHBondContact OD2-CB 3.44Å; D70-F72 PolarHBondContact OD2-N 3.21Å; F72-R324 WeakPolarHBondContact O-CD 3.35Å; F72-R324 PolarHBondContact O-NE 2.8Å; F72-R324 VanDerWaalsContact O-NE 3.17Å; F72-Y348 HydrophobicContact CB-CE1 4.26Å; F72-Y348 AromaticContact CD1-CD1 3.85Å; F72-Y348 HydrophobicContact CD1-CD1 3.85Å; F72-Y348 AromaticContact CD1-CE1 3.47Å; F72-Y348 HydrophobicContact CD1-CE1 3.47Å; F72-Y348 VanDerWaalsContact CD1-CE1 3.47Å; F72-Y348 HydrophobicContact CD1-CE2 4.4Å; F72-Y348 HydrophobicContact CD1-CG 4.42Å; F72-Y348 AromaticContact CD1-CZ 3.78Å; F72-Y348 HydrophobicContact CE1-CD1 4.16Å; F72-Y348 HydrophobicContact CE1-CE1 4.24Å; F72-Y348 HydrophobicContact CG-CE1 4.28Å
73N92.8Very high97Very high48 Ų4821.6 Ų21.626%0.25710%0.1SC..THydrogen-bonded Turntrans-86.9-8.3-174.161.455.1000113.9D70 R75 A184D70-N73 WeakPolarHBondContact CB-OD1 3.34Å; D70-N73 PolarHBondContact OD2-N 3.46Å; D70-N73 PolarHBondContact OD2-ND2 3.17Å; D70-N73 PolarHBondContact OD2-OD1 2.82Å; N73-R75 HydrophobicContact CB-CG 4.46Å; N73-R75 PolarHBondContact O-N 2.86Å; N73-R75 VanDerWaalsContact OD1-CB 3.23Å; N73-R75 WeakPolarHBondContact OD1-CB 3.36Å; N73-R75 WeakPolarHBondContact OD1-CG 3.18Å; N73-R75 PolarHBondContact OD1-N 2.84Å; N73-A184 WeakPolarHBondContact OD1-CB 3.33Å
74Q96.1Very high97Very high3 Ų321.5 Ų21.51%0.01410%0.1CC..  trans56.534.5177.1-57.4179.2-36.500113.3L25 L56 D70 N312L25-Q74 PolarHBondContact N-O 3.21Å; L56-Q74 HydrophobicContact CD1-CG 3.87Å; D70-Q74 WeakPolarHBondContact O-CA 3.4Å; D70-Q74 PolarHBondContact O-N 3.44Å; Q74-N312 PolarHBondContact NE2-O 2.85Å; Q74-N312 PolarHBondContact OE1-ND2 3.38Å
75R96.9Very high96.9Very high44 Ų4426.9 Ų26.917%0.16613%0.132CC..BIsolated β-bridgetrans-106.1148.7174.9-61.7176.9-175.8176.60.5111G22 M23 F69 D70 N73 K77 A184G22-R75 WeakPolarHBondContact O-CD 3.09Å; G22-R75 WeakPolarHBondContact O-CG 3.14Å; M23-R75 CarbonylContact O-C 3.56Å; M23-R75 VanDerWaalsContact O-CA 3.31Å; M23-R75 WeakPolarHBondContact O-CA 3.31Å; F69-R75 CarbonylContact C-O 3.5Å; F69-R75 VanDerWaalsContact CA-O 3.28Å; F69-R75 WeakPolarHBondContact CA-O 3.37Å; F69-R75 VanDerWaalsContact CD1-C 3.5Å; D70-R75 PolarHBondContact N-O 3.28Å; N73-R75 HydrophobicContact CB-CG 4.46Å; N73-R75 PolarHBondContact O-N 2.86Å; N73-R75 VanDerWaalsContact OD1-CB 3.23Å; N73-R75 WeakPolarHBondContact OD1-CB 3.36Å; N73-R75 WeakPolarHBondContact OD1-CG 3.18Å; N73-R75 PolarHBondContact OD1-N 2.84Å; R75-K77 PolarHBondContact O-N 2.86Å; R75-K77 VanDerWaalsContact O-N 3.1Å; R75-A184 HydrophobicContact CB-CB 4.04Å
76L98.5Very high96.7Very high0 Ų030.5 Ų30.50%015%0.148CC..EExtended strand (participates in β ladder)trans-61113.7179.3-17655.2000109.9F19 L21 G22 M23 L67 F69 V78 I79F19-L76 HydrophobicContact CB-CD2 4Å; L21-L76 HydrophobicContact CD2-CG 4.18Å; G22-L76 PolarHBondContact N-O 3.28Å; M23-L76 HydrophobicContact CG-CB 3.82Å; M23-L76 HydrophobicContact CG-CD2 4.06Å; M23-L76 PolarHBondContact O-N 3.01Å; M23-L76 HydrophobicContact SD-CD2 4.02Å; L67-L76 HydrophobicContact CB-CD1 3.74Å; L67-L76 HydrophobicContact CD2-CD1 4.29Å; L67-L76 HydrophobicContact CD2-CD2 4.42Å; F69-L76 HydrophobicContact CD1-CB 4.08Å; F69-L76 VanDerWaalsContact CD1-N 3.3Å; F69-L76 HydrophobicContact CD2-CD1 4.43Å; F69-L76 HydrophobicContact CE1-CB 3.7Å; F69-L76 HydrophobicContact CE1-CD1 4.28Å; F69-L76 HydrophobicContact CE2-CD1 4.09Å; F69-L76 HydrophobicContact CZ-CB 4.17Å; F69-L76 HydrophobicContact CZ-CD1 3.97Å; L76-V78 WeakPolarHBondContact CD1-O 3.38Å; L76-I79 HydrophobicContact CD1-CG1 4.25Å; L76-I79 HydrophobicContact CD2-CD1 3.98Å; L76-I79 HydrophobicContact CD2-CG1 3.85Å; L76-I79 HydrophobicContact CG-CG1 4.22Å
77K97.4Very high96.6Very high33 Ų3327.9 Ų27.914%0.14314%0.137CC..EExtended strand (participates in β ladder)trans-96.8-46.3-177.1-173.9176.469.5-174.20111.4D55 L68 D70 R75 T182 A184D55-K77 IonicContact OD1-NZ 3.35Å; D55-K77 PolarHBondContact OD1-NZ 2.86Å; D55-K77 WeakPolarHBondContact OD2-CE 3.3Å; D55-K77 IonicContact OD2-NZ 2.91Å; D55-K77 PolarHBondContact OD2-NZ 3.48Å; L68-K77 WeakPolarHBondContact O-CB 3.31Å; L68-K77 PolarHBondContact O-N 2.87Å; D70-K77 HydrophobicContact CB-CB 4.49Å; D70-K77 HydrophobicContact CB-CD 4.48Å; R75-K77 PolarHBondContact O-N 2.86Å; R75-K77 VanDerWaalsContact O-N 3.1Å; K77-T182 HydrophobicContact CG-CG2 4.24Å; K77-A184 HydrophobicContact CB-CB 4.06Å; K77-A184 HydrophobicContact CG-CB 4.32Å
78V98.1Very high96.6Very high5 Ų531.1 Ų31.13%0.0315%0.151CC..EExtended strand (participates in β ladder)trans-139.1141.2-177.3-176.90000109.9L68 L76 Y172 I173 L179 T182L68-V78 HydrophobicContact CB-CB 4.18Å; L68-V78 HydrophobicContact CD2-CB 4.46Å; L68-V78 PolarHBondContact N-O 2.78Å; L68-V78 PolarHBondContact O-N 3.27Å; L76-V78 WeakPolarHBondContact CD1-O 3.38Å; V78-Y172 HydrophobicContact CG1-CD1 3.91Å; V78-I173 WeakPolarHBondContact CA-O 3.43Å; V78-L179 HydrophobicContact CG1-CD1 3.93Å; V78-L179 HydrophobicContact CG2-CD1 4.02Å; V78-T182 HydrophobicContact CG2-CG2 3.69Å
79I98.6Very high96.6Very high0 Ų029.8 Ų29.80%014%0.144CC..EExtended strand (participates in β ladder)trans-108.1115.4166.2-56.3170.1000106.8L12 F19 L21 I65 L67 L76 Y172 I173L12-I79 HydrophobicContact CB-CD1 3.89Å; L12-I79 HydrophobicContact CB-CG2 4.09Å; L12-I79 HydrophobicContact CD2-CG2 3.68Å; F19-I79 HydrophobicContact CB-CD1 4.23Å; F19-I79 WeakPolarHBondContact O-CD1 3.39Å; L21-I79 HydrophobicContact CD2-CD1 4.12Å; L21-I79 HydrophobicContact CD2-CG1 3.97Å; I65-I79 HydrophobicContact CG2-CG2 4.19Å; L67-I79 HydrophobicContact CD2-CB 4.37Å; L67-I79 HydrophobicContact CD2-CG1 3.94Å; L67-I79 HydrophobicContact CD2-CG2 3.95Å; L76-I79 HydrophobicContact CD1-CG1 4.25Å; L76-I79 HydrophobicContact CD2-CD1 3.98Å; L76-I79 HydrophobicContact CD2-CG1 3.85Å; L76-I79 HydrophobicContact CG-CG1 4.22Å; I79-Y172 CarbonylContact O-C 3.48Å; I79-Y172 WeakPolarHBondContact O-CA 3.48Å; I79-I173 HydrophobicContact CB-CB 4.12Å; I79-I173 HydrophobicContact CB-CD1 4.33Å; I79-I173 HydrophobicContact CB-CG1 4.38Å; I79-I173 HydrophobicContact CG2-CD1 4.29Å; I79-I173 PolarHBondContact N-O 3.35Å; I79-I173 PolarHBondContact O-N 3.41Å
80E98.2Very high96.5Very high16 Ų1632.1 Ų32.18%0.07515%0.154CC..EExtended strand (participates in β ladder)trans-103.3126.3175.9171.8-178.8-144.200109.1I65 K66 L68 M171 Y172I65-E80 CarbonylContact C-O 3.56Å; I65-E80 WeakPolarHBondContact CA-O 3.28Å; K66-E80 HydrophobicContact CB-CB 4.2Å; K66-E80 WeakPolarHBondContact CD-OE2 3.43Å; K66-E80 PolarHBondContact N-O 2.81Å; K66-E80 IonicContact NZ-OE2 3.44Å; K66-E80 PolarHBondContact O-N 2.98Å; L68-E80 HydrophobicContact CD1-CB 4.05Å; E80-M171 CarbonylContact C-O 3.45Å; E80-M171 WeakPolarHBondContact CA-O 3.44Å; E80-Y172 HydrophobicContact CB-CD1 3.77Å; E80-Y172 HydrophobicContact CB-CE1 3.7Å; E80-Y172 VanDerWaalsContact CD-CE1 3.5Å; E80-Y172 HydrophobicContact CG-CD1 3.94Å; E80-Y172 HydrophobicContact CG-CE1 3.42Å; E80-Y172 VanDerWaalsContact CG-CE1 3.42Å; E80-Y172 WeakPolarHBondContact OE1-CE1 3.49Å; E80-Y172 PolarHBondContact OE1-OH 2.81Å
81V98.2Very high96.6Very high0 Ų034 Ų340%016%0.159CC..EExtended strand (participates in β ladder)trans-100.4102.2163.4-172.60000106.9L12 G64 I65 L84 V87 L89 R170 M171L12-V81 HydrophobicContact CD2-CG2 4.26Å; G64-V81 CarbonylContact O-C 3.52Å; G64-V81 WeakPolarHBondContact O-CA 3.49Å; I65-V81 HydrophobicContact CG1-CG2 4.37Å; V81-L84 HydrophobicContact CG1-CD1 4.26Å; V81-L84 HydrophobicContact CG1-CG 4.11Å; V81-V87 HydrophobicContact CG1-CG1 3.76Å; V81-L89 HydrophobicContact CG1-CD1 4.42Å; V81-R170 WeakPolarHBondContact O-CA 3.32Å; V81-M171 HydrophobicContact CB-CB 4.23Å; V81-M171 PolarHBondContact N-O 3.04Å; V81-M171 PolarHBondContact O-N 2.65Å
82Y96.7Very high96.6Very high54 Ų5438.4 Ų38.421%0.21219%0.189CC..  trans-93.7-11.2-174.769.2-95.7000113.3N59 T61 G64 K66N59-Y82 WeakPolarHBondContact OD1-CE1 3.1Å; N59-Y82 PolarHBondContact OD1-OH 2.64Å; T61-Y82 WeakPolarHBondContact CA-OH 3.3Å; T61-Y82 PolarHBondContact O-OH 2.89Å; G64-Y82 VanDerWaalsContact C-CD1 3.49Å; G64-Y82 VanDerWaalsContact O-CD1 3.24Å; G64-Y82 WeakPolarHBondContact O-CD1 3.26Å; G64-Y82 PolarHBondContact O-N 2.83Å; K66-Y82 HydrophobicContact CB-CD1 4.48Å; K66-Y82 HydrophobicContact CD-CD1 3.77Å; K66-Y82 HydrophobicContact CD-CE1 4.16Å; K66-Y82 HydrophobicContact CG-CD1 3.78Å; K66-Y82 HydrophobicContact CG-CE1 3.82Å
83D95.8Very high96.6Very high36 Ų3636.4 Ų36.419%0.19320%0.195CC..  trans-145.292.7178.1-174.4-8.9000110.1G64 T85 K86G64-D83 PolarHBondContact O-N 3.44Å; D83-T85 PolarHBondContact O-N 2.88Å; D83-T85 WeakPolarHBondContact OD1-CB 3.26Å; D83-T85 PolarHBondContact OD1-N 3.23Å; D83-T85 PolarHBondContact OD1-OG1 2.97Å; D83-K86 HydrophobicContact CB-CD 4.3Å; D83-K86 PolarHBondContact O-N 3.49Å; D83-K86 VanDerWaalsContact OD2-CD 3.25Å; D83-K86 WeakPolarHBondContact OD2-CD 3.49Å; D83-K86 WeakPolarHBondContact OD2-CE 3.37Å; D83-K86 IonicContact OD2-NZ 2.73Å; D83-K86 PolarHBondContact OD2-NZ 2.87Å
84L95.3Very high96.8Very high8 Ų838.7 Ų38.74%0.04221%0.21CC..G310 helixtrans-68-16.6-177.1-75.183.1000112.8V81 K86 V87 L89 N97 P103 V168V81-L84 HydrophobicContact CG1-CD1 4.26Å; V81-L84 HydrophobicContact CG1-CG 4.11Å; L84-K86 PolarHBondContact O-N 2.81Å; L84-V87 VanDerWaalsContact O-O 3.06Å; L84-L89 HydrophobicContact CD2-CD1 4.41Å; L84-N97 PolarHBondContact O-ND2 2.81Å; L84-P103 HydrophobicContact CB-CG 4.38Å; L84-P103 HydrophobicContact CD2-CB 3.87Å; L84-P103 HydrophobicContact CD2-CG 3.73Å; L84-V168 HydrophobicContact CD1-CG1 3.81Å; L84-V168 HydrophobicContact CD2-CB 3.91Å; L84-V168 HydrophobicContact CD2-CG1 3.68Å; L84-V168 HydrophobicContact CG-CG1 4.44Å
85T94.9Very high96.8Very high112 Ų11241.1 Ų41.169%0.68722%0.221SC*.G310 helixtrans-70.1-16.6179.873.50000113D83D83-T85 PolarHBondContact O-N 2.88Å; D83-T85 WeakPolarHBondContact OD1-CB 3.26Å; D83-T85 PolarHBondContact OD1-N 3.23Å; D83-T85 PolarHBondContact OD1-OG1 2.97Å
86K95.5Very high96.8Very high76 Ų7639 Ų3933%0.3321%0.213SC..G310 helixtrans-1000.3-174.9-71.1177.6178.8145.70114.8M1 D83 L84M1-K86 VanDerWaalsContact CG-O 3.24Å; M1-K86 WeakPolarHBondContact CG-O 3.41Å; D83-K86 HydrophobicContact CB-CD 4.3Å; D83-K86 PolarHBondContact O-N 3.49Å; D83-K86 VanDerWaalsContact OD2-CD 3.25Å; D83-K86 WeakPolarHBondContact OD2-CD 3.49Å; D83-K86 WeakPolarHBondContact OD2-CE 3.37Å; D83-K86 IonicContact OD2-NZ 2.73Å; D83-K86 PolarHBondContact OD2-NZ 2.87Å; L84-K86 PolarHBondContact O-N 2.81Å
87V96.6Very high96.7Very high0 Ų039.3 Ų39.30%022%0.215CC..EExtended strand (participates in β ladder)trans-143.6146-175.760.90000111M1 L2 L4 I65 V81 L84 L89 N97M1-V87 PolarHBondContact SD-N 3.41Å; M1-V87 VanDerWaalsContact SD-N 3.42Å; L2-V87 HydrophobicContact CB-CG2 4.29Å; L4-V87 HydrophobicContact CD1-CG2 3.79Å; L4-V87 HydrophobicContact CG-CG2 4.12Å; I65-V87 HydrophobicContact CD1-CG2 4.43Å; V81-V87 HydrophobicContact CG1-CG1 3.76Å; L84-V87 VanDerWaalsContact O-O 3.06Å; V87-L89 HydrophobicContact CG1-CD1 4.29Å; V87-L89 HydrophobicContact CG1-CD2 4.11Å; V87-L89 HydrophobicContact CG1-CG 4.07Å; V87-L89 HydrophobicContact CG2-CD2 3.72Å; V87-L89 HydrophobicContact CG2-CG 4.3Å; V87-N97 PolarHBondContact O-ND2 3.1Å
88K97.8Very high96.7Very high68 Ų6838.8 Ų38.830%0.29622%0.215SC..EExtended strand (participates in β ladder)trans-95.1132.4166.3-58.2-178.5-177.6-176.60108.4M1 L2 D3 L4 N97M1-K88 HydrophobicContact CE-CB 4.32Å; M1-K88 HydrophobicContact CE-CD 4.23Å; M1-K88 HydrophobicContact CE-CG 3.23Å; M1-K88 HydrophobicContact CG-CG 4.19Å; L2-K88 PolarHBondContact O-N 3.13Å; D3-K88 HydrophobicContact CB-CB 4.3Å; D3-K88 WeakPolarHBondContact OD1-CB 3.48Å; L4-K88 PolarHBondContact N-O 3.04Å; K88-N97 CarbonylContact C-O 3.58Å; K88-N97 WeakPolarHBondContact CA-O 3.41Å
89L98.1Very high96.4Very high0 Ų046.5 Ų46.50%025%0.251CS..EExtended strand (participates in β ladder)trans-123136.5-178.7-55.6170.7000110.8L4 V6 L12 V81 L84 V87 H95 F96 N97 M171L4-L89 HydrophobicContact CB-CD2 4.21Å; L4-L89 CarbonylContact O-C 3.6Å; L4-L89 WeakPolarHBondContact O-CA 3.34Å; V6-L89 HydrophobicContact CG2-CB 4.2Å; V6-L89 HydrophobicContact CG2-CD2 4.11Å; L12-L89 HydrophobicContact CD1-CD2 3.92Å; V81-L89 HydrophobicContact CG1-CD1 4.42Å; L84-L89 HydrophobicContact CD2-CD1 4.41Å; V87-L89 HydrophobicContact CG1-CD1 4.29Å; V87-L89 HydrophobicContact CG1-CD2 4.11Å; V87-L89 HydrophobicContact CG1-CG 4.07Å; V87-L89 HydrophobicContact CG2-CD2 3.72Å; V87-L89 HydrophobicContact CG2-CG 4.3Å; L89-H95 WeakPolarHBondContact O-CA 3.38Å; L89-F96 HydrophobicContact CB-CD1 4.26Å; L89-F96 HydrophobicContact CB-CE1 3.48Å; L89-F96 VanDerWaalsContact CB-CE1 3.48Å; L89-F96 HydrophobicContact CB-CE2 4.05Å; L89-F96 HydrophobicContact CB-CZ 3.36Å; L89-F96 HydrophobicContact CD1-CE2 4.08Å; L89-F96 HydrophobicContact CD1-CZ 3.72Å; L89-F96 HydrophobicContact CG-CZ 4.17Å; L89-F96 PolarHBondContact O-N 3.37Å; L89-F96 VanDerWaalsContact O-N 3.09Å; L89-N97 HydrophobicContact CB-CB 4.1Å; L89-N97 HydrophobicContact CD1-CB 4.41Å; L89-N97 HydrophobicContact CG-CB 4.44Å; L89-N97 PolarHBondContact N-O 3.35Å; L89-N97 PolarHBondContact O-N 3.3Å; L89-M171 HydrophobicContact CD1-SD 3.99Å
90K97.6Very high96.1Very high50 Ų5051.1 Ų51.122%0.21729%0.289CS..EExtended strand (participates in β ladder)trans-119.4152.3175.5-65.4174.4-171.4161.80110.7D3 L4 E5 V6 V94 H95D3-K90 VanDerWaalsContact OD1-CE 3.25Å; D3-K90 WeakPolarHBondContact OD1-CE 3.19Å; D3-K90 IonicContact OD1-NZ 4Å; D3-K90 VanDerWaalsContact OD2-CE 3.25Å; D3-K90 WeakPolarHBondContact OD2-CE 3.3Å; D3-K90 IonicContact OD2-NZ 3.3Å; D3-K90 PolarHBondContact OD2-NZ 3.15Å; L4-K90 PolarHBondContact O-N 2.79Å; E5-K90 WeakPolarHBondContact OE2-CB 3.44Å; V6-K90 WeakPolarHBondContact CB-O 3.36Å; V6-K90 PolarHBondContact N-O 3.43Å; K90-V94 CarbonylContact C-O 3.58Å; K90-V94 WeakPolarHBondContact CA-O 3.47Å; K90-H95 WeakPolarHBondContact CE-CE1 3.17Å; K90-H95 WeakPolarHBondContact CE-NE2 3.35Å; K90-H95 VanDerWaalsContact CG-CD2 3.44Å; K90-H95 WeakPolarHBondContact CG-CD2 3.45Å
91Y97.1Very high95.9Very high65 Ų6552.9 Ų52.926%0.25530%0.299SS..EExtended strand (participates in β ladder)trans-136.2128.4167176.5-115.1000108.8P8 G93 V94 S111 F112P8-Y91 HydrophobicContact CG-CD2 4.38Å; P8-Y91 HydrophobicContact CG-CE2 3.67Å; Y91-G93 PolarHBondContact O-N 2.95Å; Y91-V94 PolarHBondContact N-O 3.45Å; Y91-V94 PolarHBondContact O-N 2.81Å; Y91-S111 VanDerWaalsContact CD1-O 3.27Å; Y91-S111 WeakPolarHBondContact CD1-O 3.31Å; Y91-S111 VanDerWaalsContact CE1-O 3.3Å; Y91-S111 WeakPolarHBondContact CE1-O 3.49Å; Y91-F112 AromaticContact CD1-CD1 3.84Å; Y91-F112 HydrophobicContact CD1-CD1 3.84Å; Y91-F112 AromaticContact CD1-CE1 3.67Å; Y91-F112 HydrophobicContact CD1-CE1 3.67Å; Y91-F112 HydrophobicContact CD1-CG 4.45Å; Y91-F112 HydrophobicContact CD1-CZ 4.16Å; Y91-F112 HydrophobicContact CD2-CD1 4.35Å; Y91-F112 AromaticContact CD2-CE1 3.64Å; Y91-F112 HydrophobicContact CD2-CE1 3.64Å; Y91-F112 HydrophobicContact CD2-CZ 4.31Å; Y91-F112 AromaticContact CE1-CD1 3.83Å; Y91-F112 HydrophobicContact CE1-CD1 3.83Å; Y91-F112 HydrophobicContact CE1-CE1 4.04Å; Y91-F112 HydrophobicContact CE2-CD1 4.37Å; Y91-F112 HydrophobicContact CE2-CE1 4.03Å; Y91-F112 HydrophobicContact CG-CD1 4.09Å; Y91-F112 AromaticContact CG-CE1 3.44Å; Y91-F112 HydrophobicContact CG-CE1 3.44Å; Y91-F112 VanDerWaalsContact CG-CE1 3.44Å; Y91-F112 AromaticContact CG-CZ 3.81Å; Y91-F112 HydrophobicContact CG-CZ 3.81Å
92C94.5Very high95.7Very high97 Ų9755.6 Ų55.666%0.65532%0.321SS*.THydrogen-bonded Turntrans52.537.3-171.2-65.40000112.3E5 V94E5-C92 WeakPolarHBondContact OE1-CA 3.22Å; E5-C92 PolarHBondContact OE1-N 2.82Å; C92-V94 PolarHBondContact O-N 2.72Å
93G94.1Very high95.5Very high50 Ų5053.7 Ų53.752%0.51532%0.315SS..THydrogen-bonded Turntrans76.4-2.9-178.600000115.8E5 Y91E5-G93 PolarHBondContact OE1-N 3.27Å; E5-G93 PolarHBondContact OE2-N 2.76Å; Y91-G93 PolarHBondContact O-N 2.95Å
94V96.3Very high95.4Very high95 Ų9553.4 Ų53.458%0.57631%0.314SS*.EExtended strand (participates in β ladder)trans-101.2130.2179.6-177.40000110.1K90 Y91 C92 F96K90-V94 CarbonylContact C-O 3.58Å; K90-V94 WeakPolarHBondContact CA-O 3.47Å; Y91-V94 PolarHBondContact N-O 3.45Å; Y91-V94 PolarHBondContact O-N 2.81Å; C92-V94 PolarHBondContact O-N 2.72Å; V94-F96 PolarHBondContact O-N 2.99Å
95H97.1Very high95.1Very high54 Ų5453.6 Ų53.625%0.2532%0.315CS..EExtended strand (participates in β ladder)trans-68.8126.4176.5-74.5106.1000111.5D3 L89 K90 I101D3-H95 IonicContact OD1-CD2 2.97Å; D3-H95 IonicContact OD1-CE1 2.81Å; D3-H95 IonicContact OD1-NE2 3.68Å; D3-H95 PolarHBondContact OD1-NE2 2.85Å; D3-H95 IonicContact OD2-NE2 3.66Å; L89-H95 WeakPolarHBondContact O-CA 3.38Å; K90-H95 WeakPolarHBondContact CE-CE1 3.17Å; K90-H95 WeakPolarHBondContact CE-NE2 3.35Å; K90-H95 VanDerWaalsContact CG-CD2 3.44Å; K90-H95 WeakPolarHBondContact CG-CD2 3.45Å; H95-I101 HydrophobicContact CB-CD1 3.8Å; H95-I101 WeakPolarHBondContact O-CD1 3.46Å
96F96.7Very high94.9Very high0 Ų051.4 Ų51.40%030%0.298CS..EExtended strand (participates in β ladder)trans-110.9-12.4168.872.8-93.2000112.4V6 L89 V94 Q107 I108 S111 F112 F136 M171V6-F96 HydrophobicContact CB-CE1 4.44Å; V6-F96 HydrophobicContact CG2-CE1 3.92Å; V6-F96 HydrophobicContact CG2-CZ 4.01Å; L89-F96 HydrophobicContact CB-CD1 4.26Å; L89-F96 HydrophobicContact CB-CE1 3.48Å; L89-F96 VanDerWaalsContact CB-CE1 3.48Å; L89-F96 HydrophobicContact CB-CE2 4.05Å; L89-F96 HydrophobicContact CB-CZ 3.36Å; L89-F96 HydrophobicContact CD1-CE2 4.08Å; L89-F96 HydrophobicContact CD1-CZ 3.72Å; L89-F96 HydrophobicContact CG-CZ 4.17Å; L89-F96 PolarHBondContact O-N 3.37Å; L89-F96 VanDerWaalsContact O-N 3.09Å; V94-F96 PolarHBondContact O-N 2.99Å; F96-Q107 HydrophobicContact CB-CG 4.13Å; F96-Q107 WeakPolarHBondContact O-CG 3.32Å; F96-I108 HydrophobicContact CD2-CD1 3.72Å; F96-I108 HydrophobicContact CE2-CD1 4.1Å; F96-S111 WeakPolarHBondContact CB-OG 3.24Å; F96-F112 HydrophobicContact CD1-CE2 4.18Å; F96-F112 HydrophobicContact CD1-CZ 4.15Å; F96-F112 HydrophobicContact CD2-CE2 4.33Å; F96-F112 HydrophobicContact CE1-CE2 4.29Å; F96-F112 AromaticContact CE1-CZ 3.94Å; F96-F112 HydrophobicContact CE1-CZ 3.94Å; F96-F112 HydrophobicContact CE2-CE2 4.44Å; F96-F112 HydrophobicContact CG-CE2 4.19Å; F96-F112 HydrophobicContact CZ-CE2 4.41Å; F96-F112 HydrophobicContact CZ-CZ 4.22Å; F96-F136 HydrophobicContact CE2-CE1 4.26Å; F96-M171 HydrophobicContact CE2-SD 4.45Å; F96-M171 HydrophobicContact CZ-CE 4.06Å; F96-M171 HydrophobicContact CZ-SD 4.03Å
97N96.6Very high94.8Very high7 Ų749.6 Ų49.64%0.03729%0.29CS..EExtended strand (participates in β ladder)trans-142120.9174.9176.855.2000109.9L84 V87 K88 L89 I101 P103L84-N97 PolarHBondContact O-ND2 2.81Å; V87-N97 PolarHBondContact O-ND2 3.1Å; K88-N97 CarbonylContact C-O 3.58Å; K88-N97 WeakPolarHBondContact CA-O 3.41Å; L89-N97 HydrophobicContact CB-CB 4.1Å; L89-N97 HydrophobicContact CD1-CB 4.41Å; L89-N97 HydrophobicContact CG-CB 4.44Å; L89-N97 PolarHBondContact N-O 3.35Å; L89-N97 PolarHBondContact O-N 3.3Å; N97-I101 WeakPolarHBondContact CA-O 3.5Å; N97-P103 HydrophobicContact CB-CB 4.16Å; N97-P103 HydrophobicContact CB-CG 4.48Å; N97-P103 WeakPolarHBondContact OD1-CD 3.37Å; N97-P103 WeakPolarHBondContact OD1-CG 3.3Å
98S96.1Very high94.6Very high22 Ų2249.6 Ų49.615%0.15429%0.29CS..BIsolated β-bridgetrans-161.2179173.676.60000110.8A100 I101S98-A100 PolarHBondContact O-N 3.08Å; S98-A100 VanDerWaalsContact O-N 3.12Å; S98-A100 PolarHBondContact OG-N 3.48Å; S98-A100 VanDerWaalsContact OG-N 3.17Å; S98-I101 PolarHBondContact N-O 2.9Å; S98-I101 CarbonylContact O-C 3.49Å; S98-I101 PolarHBondContact O-N 3.49Å; S98-I101 PolarHBondContact OG-N 3.07Å
99Q92.1Very high94.3Very high167 Ų16749.9 Ų49.978%0.7830%0.295SS*.THydrogen-bonded Turntrans-58.9-23.1172.3-73173.3-18.800113.7M1M1-Q99 HydrophobicContact CE-CG 3.92Å
100A93.2Very high94Very high96 Ų9657.2 Ų57.279%0.79333%0.329SS*.THydrogen-bonded Turntrans-101.8-14.3179.400000113.4S98S98-A100 PolarHBondContact O-N 3.08Å; S98-A100 VanDerWaalsContact O-N 3.12Å; S98-A100 PolarHBondContact OG-N 3.48Å; S98-A100 VanDerWaalsContact OG-N 3.17Å
101I94.2Very high93.9Very high54 Ų5456.1 Ų56.128%0.27733%0.328SS..BIsolated β-bridgetrans-130.4110.4-173-58.6173.2000107.8H95 N97 S98 Q107H95-I101 HydrophobicContact CB-CD1 3.8Å; H95-I101 WeakPolarHBondContact O-CD1 3.46Å; N97-I101 WeakPolarHBondContact CA-O 3.5Å; S98-I101 PolarHBondContact N-O 2.9Å; S98-I101 CarbonylContact O-C 3.49Å; S98-I101 PolarHBondContact O-N 3.49Å; S98-I101 PolarHBondContact OG-N 3.07Å; I101-Q107 HydrophobicContact CG2-CG 4.01Å
102A92.6Very high93.7Very high56 Ų5654.4 Ų54.446%0.46332%0.322SS..  trans-77.5139.8175.600000110.4T104A102-T104 HydrophobicContact CB-CG2 4.11Å; A102-T104 PolarHBondContact O-N 3.4Å
103P94.1Very high93.4Very high14 Ų1451.4 Ų51.49%0.09131%0.307CS..  trans-80.370.2177.634-33.9000109.6L84 N97 T167 V168L84-P103 HydrophobicContact CB-CG 4.38Å; L84-P103 HydrophobicContact CD2-CB 3.87Å; L84-P103 HydrophobicContact CD2-CG 3.73Å; N97-P103 HydrophobicContact CB-CB 4.16Å; N97-P103 HydrophobicContact CB-CG 4.48Å; N97-P103 WeakPolarHBondContact OD1-CD 3.37Å; N97-P103 WeakPolarHBondContact OD1-CG 3.3Å; P103-T167 WeakPolarHBondContact O-CA 3.44Å; P103-V168 HydrophobicContact CB-CB 4.11Å; P103-V168 HydrophobicContact CB-CG2 4.17Å; P103-V168 HydrophobicContact CG-CB 4.25Å; P103-V168 WeakPolarHBondContact O-CG2 3.37Å; P103-V168 PolarHBondContact O-N 2.87Å
104T92.3Very high92.8Very high30 Ų3054.2 Ų54.218%0.18433%0.325CS..BIsolated β-bridgetrans-79.7163174.9740000111.1A102 E106 Q107 I108 A166 T167A102-T104 HydrophobicContact CB-CG2 4.11Å; A102-T104 PolarHBondContact O-N 3.4Å; T104-E106 WeakPolarHBondContact CB-OE2 3.14Å; T104-E106 PolarHBondContact O-N 2.76Å; T104-E106 PolarHBondContact OG1-OE2 2.73Å; T104-Q107 WeakPolarHBondContact O-CB 3.46Å; T104-Q107 PolarHBondContact O-N 2.62Å; T104-Q107 VanDerWaalsContact O-N 3.1Å; T104-Q107 PolarHBondContact OG1-N 3.03Å; T104-I108 WeakPolarHBondContact O-CG1 3.44Å; T104-I108 PolarHBondContact O-N 3.03Å; T104-A166 CarbonylContact C-O 3.49Å; T104-A166 VanDerWaalsContact CA-O 3.26Å; T104-A166 WeakPolarHBondContact CA-O 3.34Å; T104-T167 HydrophobicContact CG2-CG2 4.15Å
105I89.6Confident92.1Very high12 Ų1252 Ų526%0.06231%0.313CS..Hα-helixtrans-53.4-41.6174.6-177.161.3000112.2Q107 I108 D109 L129 F138 I162 A166I105-Q107 PolarHBondContact O-N 3.35Å; I105-I108 PolarHBondContact O-N 3.31Å; I105-D109 PolarHBondContact O-N 2.87Å; I105-L129 HydrophobicContact CD1-CD2 3.66Å; I105-F138 HydrophobicContact CB-CE1 3.97Å; I105-F138 HydrophobicContact CB-CZ 4.31Å; I105-F138 HydrophobicContact CD1-CE1 4.18Å; I105-F138 HydrophobicContact CD1-CE2 4.08Å; I105-F138 HydrophobicContact CD1-CZ 3.65Å; I105-I162 HydrophobicContact CB-CG2 4.21Å; I105-I162 HydrophobicContact CD1-CB 4.36Å; I105-I162 HydrophobicContact CD1-CD1 3.92Å; I105-I162 HydrophobicContact CD1-CG2 4.46Å; I105-I162 HydrophobicContact CG1-CB 4.19Å; I105-I162 HydrophobicContact CG1-CG2 4.19Å; I105-I162 HydrophobicContact CG2-CG2 4.5Å; I105-A166 PolarHBondContact N-O 2.94Å
106E90.4Very high91.2Very high67 Ų6756.7 Ų56.731%0.31333%0.334SS..Hα-helixtrans-65.4-39.9178.5-55.378.7-171.200111.7T104 I108 D109 Q110 H164 G165T104-E106 WeakPolarHBondContact CB-OE2 3.14Å; T104-E106 PolarHBondContact O-N 2.76Å; T104-E106 PolarHBondContact OG1-OE2 2.73Å; E106-I108 VanDerWaalsContact C-N 3.32Å; E106-D109 PolarHBondContact O-N 3.25Å; E106-Q110 VanDerWaalsContact O-CB 3.28Å; E106-Q110 WeakPolarHBondContact O-CB 3.13Å; E106-Q110 PolarHBondContact O-N 2.89Å; E106-H164 WeakPolarHBondContact OE1-CA 3.35Å; E106-H164 VanDerWaalsContact OE1-CB 3.24Å; E106-H164 WeakPolarHBondContact OE1-CB 3.31Å; E106-H164 IonicContact OE1-CD2 3.4Å; E106-H164 PolarHBondContact OE1-CD2 3.25Å; E106-H164 IonicContact OE1-CG 3.65Å; E106-G165 PolarHBondContact OE1-N 3.11Å; E106-G165 PolarHBondContact OE2-N 2.94Å
107Q93.6Very high90.2Very high37 Ų3760.4 Ų60.417%0.17336%0.358CS..Hα-helixtrans-65.4-38.5175.9-177.360.852.300111.2F96 I101 T104 I105 S111F96-Q107 HydrophobicContact CB-CG 4.13Å; F96-Q107 WeakPolarHBondContact O-CG 3.32Å; I101-Q107 HydrophobicContact CG2-CG 4.01Å; T104-Q107 WeakPolarHBondContact O-CB 3.46Å; T104-Q107 PolarHBondContact O-N 2.62Å; T104-Q107 VanDerWaalsContact O-N 3.1Å; T104-Q107 PolarHBondContact OG1-N 3.03Å; I105-Q107 PolarHBondContact O-N 3.35Å; Q107-S111 PolarHBondContact NE2-OG 3.29Å; Q107-S111 VanDerWaalsContact NE2-OG 3.1Å; Q107-S111 VanDerWaalsContact O-CB 3.3Å; Q107-S111 WeakPolarHBondContact O-CB 3.29Å; Q107-S111 PolarHBondContact O-N 2.75Å; Q107-S111 PolarHBondContact O-OG 2.79Å
108I93.6Very high89.3Confident0 Ų060.2 Ų60.20%036%0.358CS..Hα-helixtrans-65.7-47.8175.2-64-51.5000110.5F96 T104 I105 E106 Q110 S111 F112 L129 F131 F136 F138 V168F96-I108 HydrophobicContact CD2-CD1 3.72Å; F96-I108 HydrophobicContact CE2-CD1 4.1Å; T104-I108 WeakPolarHBondContact O-CG1 3.44Å; T104-I108 PolarHBondContact O-N 3.03Å; I105-I108 PolarHBondContact O-N 3.31Å; E106-I108 VanDerWaalsContact C-N 3.32Å; I108-Q110 VanDerWaalsContact C-N 3.32Å; I108-Q110 PolarHBondContact O-N 3.19Å; I108-S111 PolarHBondContact O-N 3.26Å; I108-S111 VanDerWaalsContact O-N 3.1Å; I108-F112 HydrophobicContact CD1-CD2 4.41Å; I108-F112 HydrophobicContact CD1-CE2 4.16Å; I108-F112 HydrophobicContact CG2-CD2 4.01Å; I108-F112 WeakPolarHBondContact O-CD2 3.17Å; I108-F112 PolarHBondContact O-N 3.14Å; I108-L129 HydrophobicContact CG2-CD2 4.15Å; I108-F131 HydrophobicContact CG2-CE2 3.96Å; I108-F131 HydrophobicContact CG2-CZ 4.12Å; I108-F136 HydrophobicContact CD1-CD1 4.09Å; I108-F136 HydrophobicContact CD1-CE1 3.75Å; I108-F136 HydrophobicContact CD1-CZ 3.99Å; I108-F136 HydrophobicContact CG1-CD1 4.47Å; I108-F136 HydrophobicContact CG2-CD2 3.77Å; I108-F136 HydrophobicContact CG2-CE2 3.78Å; I108-F136 HydrophobicContact CG2-CG 4.29Å; I108-F136 HydrophobicContact CG2-CZ 4.31Å; I108-F138 HydrophobicContact CG1-CZ 4.25Å; I108-V168 HydrophobicContact CD1-CG2 4.13Å; I108-V168 HydrophobicContact CG1-CG2 3.79Å
109D90.9Very high88.7Confident74 Ų7463 Ų6340%0.39637%0.373SS..Hα-helixtrans-61.1-40.4177.7-72.3-16.1000111.8I105 E106 S111 G113I105-D109 PolarHBondContact O-N 2.87Å; E106-D109 PolarHBondContact O-N 3.25Å; D109-S111 VanDerWaalsContact C-N 3.32Å; D109-S111 PolarHBondContact O-N 2.82Å; D109-G113 WeakPolarHBondContact O-CA 3.39Å; D109-G113 PolarHBondContact O-N 3.17Å
110Q92.8Very high88.2Confident154 Ų15457.1 Ų57.172%0.7234%0.344SS*.Hα-helixtrans-64.3-36.5175.1-175.3179.6700112.3E106 I108E106-Q110 VanDerWaalsContact O-CB 3.28Å; E106-Q110 WeakPolarHBondContact O-CB 3.13Å; E106-Q110 PolarHBondContact O-N 2.89Å; I108-Q110 VanDerWaalsContact C-N 3.32Å; I108-Q110 PolarHBondContact O-N 3.19Å
111S94.3Very high87.5Confident27 Ų2754.6 Ų54.619%0.18932%0.318CS..Hα-helixtrans-84.8-40.4-174-53.70000112.7Y91 F96 Q107 I108 D109Y91-S111 VanDerWaalsContact CD1-O 3.27Å; Y91-S111 WeakPolarHBondContact CD1-O 3.31Å; Y91-S111 VanDerWaalsContact CE1-O 3.3Å; Y91-S111 WeakPolarHBondContact CE1-O 3.49Å; F96-S111 WeakPolarHBondContact CB-OG 3.24Å; Q107-S111 PolarHBondContact NE2-OG 3.29Å; Q107-S111 VanDerWaalsContact NE2-OG 3.1Å; Q107-S111 VanDerWaalsContact O-CB 3.3Å; Q107-S111 WeakPolarHBondContact O-CB 3.29Å; Q107-S111 PolarHBondContact O-N 2.75Å; Q107-S111 PolarHBondContact O-OG 2.79Å; I108-S111 PolarHBondContact O-N 3.26Å; I108-S111 VanDerWaalsContact O-N 3.1Å; D109-S111 VanDerWaalsContact C-N 3.32Å; D109-S111 PolarHBondContact O-N 2.82Å
112F92.9Very high86.6Confident30 Ų3056 Ų5613%0.13233%0.332CS..Hα-helixtrans-109.6-10.3-171.7-63.5-84.8000113.7Y91 F96 I108 F131 L134 F136Y91-F112 AromaticContact CD1-CD1 3.84Å; Y91-F112 HydrophobicContact CD1-CD1 3.84Å; Y91-F112 AromaticContact CD1-CE1 3.67Å; Y91-F112 HydrophobicContact CD1-CE1 3.67Å; Y91-F112 HydrophobicContact CD1-CG 4.45Å; Y91-F112 HydrophobicContact CD1-CZ 4.16Å; Y91-F112 HydrophobicContact CD2-CD1 4.35Å; Y91-F112 AromaticContact CD2-CE1 3.64Å; Y91-F112 HydrophobicContact CD2-CE1 3.64Å; Y91-F112 HydrophobicContact CD2-CZ 4.31Å; Y91-F112 AromaticContact CE1-CD1 3.83Å; Y91-F112 HydrophobicContact CE1-CD1 3.83Å; Y91-F112 HydrophobicContact CE1-CE1 4.04Å; Y91-F112 HydrophobicContact CE2-CD1 4.37Å; Y91-F112 HydrophobicContact CE2-CE1 4.03Å; Y91-F112 HydrophobicContact CG-CD1 4.09Å; Y91-F112 AromaticContact CG-CE1 3.44Å; Y91-F112 HydrophobicContact CG-CE1 3.44Å; Y91-F112 VanDerWaalsContact CG-CE1 3.44Å; Y91-F112 AromaticContact CG-CZ 3.81Å; Y91-F112 HydrophobicContact CG-CZ 3.81Å; F96-F112 HydrophobicContact CD1-CE2 4.18Å; F96-F112 HydrophobicContact CD1-CZ 4.15Å; F96-F112 HydrophobicContact CD2-CE2 4.33Å; F96-F112 HydrophobicContact CE1-CE2 4.29Å; F96-F112 AromaticContact CE1-CZ 3.94Å; F96-F112 HydrophobicContact CE1-CZ 3.94Å; F96-F112 HydrophobicContact CE2-CE2 4.44Å; F96-F112 HydrophobicContact CG-CE2 4.19Å; F96-F112 HydrophobicContact CZ-CE2 4.41Å; F96-F112 HydrophobicContact CZ-CZ 4.22Å; I108-F112 HydrophobicContact CD1-CD2 4.41Å; I108-F112 HydrophobicContact CD1-CE2 4.16Å; I108-F112 HydrophobicContact CG2-CD2 4.01Å; I108-F112 WeakPolarHBondContact O-CD2 3.17Å; I108-F112 PolarHBondContact O-N 3.14Å; F112-F131 HydrophobicContact CB-CD1 4.11Å; F112-F131 HydrophobicContact CB-CE1 3.55Å; F112-F131 HydrophobicContact CB-CE2 4.3Å; F112-F131 HydrophobicContact CB-CZ 3.67Å; F112-L134 HydrophobicContact CD1-CD1 3.79Å; F112-L134 HydrophobicContact CE1-CD1 3.39Å; F112-L134 HydrophobicContact CZ-CD1 4.14Å; F112-F136 HydrophobicContact CD2-CE2 4.09Å; F112-F136 AromaticContact CD2-CZ 3.96Å; F112-F136 HydrophobicContact CD2-CZ 3.96Å; F112-F136 HydrophobicContact CE1-CZ 4.46Å; F112-F136 HydrophobicContact CE2-CE1 4.47Å; F112-F136 HydrophobicContact CE2-CE2 4.16Å; F112-F136 AromaticContact CE2-CZ 3.56Å; F112-F136 HydrophobicContact CE2-CZ 3.56Å; F112-F136 HydrophobicContact CG-CE2 4.44Å; F112-F136 AromaticContact CZ-CZ 3.84Å; F112-F136 HydrophobicContact CZ-CZ 3.84Å
113G88.6Confident86Confident34 Ų3457.7 Ų57.735%0.35135%0.346SS..  trans79.8-168.3178.600000113.6D109 F131D109-G113 WeakPolarHBondContact O-CA 3.39Å; D109-G113 PolarHBondContact O-N 3.17Å; G113-F131 WeakPolarHBondContact O-CE1 3.45Å
114A81Confident85.1Confident108 Ų10861.3 Ų61.389%0.89336%0.362SS*.  trans-69.9144.5-177.600000112.3
115T82.5Confident84.5Confident50 Ų5065.2 Ų65.231%0.30738%0.378SS..  trans-144-179.6175-166.10000112.3L129 N130 F131T115-L129 HydrophobicContact CG2-CD1 3.47Å; T115-L129 VanDerWaalsContact CG2-CD1 3.47Å; T115-L129 HydrophobicContact CG2-CD2 4.15Å; T115-L129 HydrophobicContact CG2-CG 3.66Å; T115-N130 PolarHBondContact OG1-O 2.75Å; T115-F131 HydrophobicContact CG2-CD1 4.12Å; T115-F131 HydrophobicContact CG2-CD2 4.44Å; T115-F131 HydrophobicContact CG2-CE1 3.67Å; T115-F131 HydrophobicContact CG2-CE2 4.02Å; T115-F131 HydrophobicContact CG2-CG 4.48Å; T115-F131 HydrophobicContact CG2-CZ 3.61Å
116H77Confident84.3Confident152 Ų15264.9 Ų64.970%0.70438%0.376SS*.SBendtrans-61.2153.2174.9-68-68.6000111.8G118H116-G118 PolarHBondContact O-N 3.16Å
117P76.6Confident84Confident77 Ų7762.3 Ų62.350%0.536%0.364SS..PPolyproline II helixtrans-52.4139.8177.2-25.634.2000112.2
118G77.6Confident83.8Confident3 Ų361.9 Ų61.93%0.03136%0.362CS..PPolyproline II helixtrans-62.6144.5179.100000111.1H116 H128 L160H116-G118 PolarHBondContact O-N 3.16Å; G118-H128 CarbonylContact C-O 3.54Å; G118-H128 VanDerWaalsContact CA-O 3.23Å; G118-H128 WeakPolarHBondContact CA-O 3.27Å; G118-L160 WeakPolarHBondContact O-CB 3.41Å; G118-L160 WeakPolarHBondContact O-CD1 3.46Å; G118-L160 WeakPolarHBondContact O-CD2 3.48Å; G118-L160 WeakPolarHBondContact O-CG 3.46Å
119V82.9Confident83.6Confident80 Ų8062.4 Ų62.449%0.48537%0.365SS..EExtended strand (participates in β ladder)trans-105.4126.4-179.1-179.40000109.4H128V119-H128 PolarHBondContact N-O 3.05Å; V119-H128 PolarHBondContact O-N 3.49Å
120Y80.9Confident83.5Confident44 Ų4461.4 Ų61.417%0.17336%0.36CS..EExtended strand (participates in β ladder)trans-82.8128.9176-177.2-120.8000111.5Q125 L126 F127 L140Y120-Q125 PolarHBondContact OH-NE2 3Å; Y120-Q125 PolarHBondContact OH-OE1 2.88Å; Y120-L126 WeakPolarHBondContact CD2-O 3.2Å; Y120-F127 AromaticContact CD2-CD2 3.27Å; Y120-F127 HydrophobicContact CD2-CD2 3.27Å; Y120-F127 HydrophobicContact CD2-CE1 4.48Å; Y120-F127 AromaticContact CD2-CE2 3.18Å; Y120-F127 HydrophobicContact CD2-CE2 3.18Å; Y120-F127 AromaticContact CD2-CG 4Å; Y120-F127 HydrophobicContact CD2-CG 4Å; Y120-F127 AromaticContact CD2-CZ 3.86Å; Y120-F127 HydrophobicContact CD2-CZ 3.86Å; Y120-F127 AromaticContact CE2-CD2 3.83Å; Y120-F127 HydrophobicContact CE2-CD2 3.83Å; Y120-F127 AromaticContact CE2-CE2 3.67Å; Y120-F127 HydrophobicContact CE2-CE2 3.67Å; Y120-F127 HydrophobicContact CG-CD2 4.21Å; Y120-F127 AromaticContact CG-CE2 3.86Å; Y120-F127 HydrophobicContact CG-CE2 3.86Å; Y120-F127 HydrophobicContact CG-CZ 4.07Å; Y120-L140 HydrophobicContact CE2-CD1 4.45Å
121N79.5Confident83.4Confident44 Ų4455.2 Ų55.224%0.23533%0.33CS..EExtended strand (participates in β ladder)trans-105.8106.5172.3-175.1-17.3000109.7A123 E124 Q125 L126 H128N121-A123 VanDerWaalsContact C-N 3.29Å; N121-A123 PolarHBondContact O-N 2.93Å; N121-A123 WeakPolarHBondContact OD1-CB 3.3Å; N121-A123 PolarHBondContact OD1-N 2.84Å; N121-E124 PolarHBondContact O-N 3.39Å; N121-E124 PolarHBondContact OD1-N 3Å; N121-Q125 WeakPolarHBondContact O-CA 3.37Å; N121-Q125 PolarHBondContact O-N 2.63Å; N121-L126 PolarHBondContact N-O 2.85Å; N121-L126 PolarHBondContact O-N 2.82Å; N121-H128 VanDerWaalsContact CB-NE2 3.33Å; N121-H128 WeakPolarHBondContact CB-NE2 3.49Å
122S75.8Confident83.3Confident83 Ų8361.4 Ų61.458%0.5835%0.35SS*.THydrogen-bonded Turntrans-68.1-24.3-179.6590000113.7Q125S122-Q125 PolarHBondContact O-NE2 2.9Å
123A79.1Confident83.2Confident91 Ų9160 Ų6075%0.75234%0.343SS*.THydrogen-bonded Turntrans-73-38.4177.700000111.5N121N121-A123 VanDerWaalsContact C-N 3.29Å; N121-A123 PolarHBondContact O-N 2.93Å; N121-A123 WeakPolarHBondContact OD1-CB 3.3Å; N121-A123 PolarHBondContact OD1-N 2.84Å
124E76.1Confident83.5Confident91 Ų9158.4 Ų58.443%0.42533%0.327SS..THydrogen-bonded Turntrans-91.9-14.4179.7-61.4-167.416700113.2N121 L126 H128N121-E124 PolarHBondContact O-N 3.39Å; N121-E124 PolarHBondContact OD1-N 3Å; E124-L126 HydrophobicContact CB-CB 4.19Å; E124-L126 HydrophobicContact CB-CD1 4.07Å; E124-L126 HydrophobicContact CB-CG 4Å; E124-L126 PolarHBondContact O-N 2.81Å; E124-H128 IonicContact OE2-CE1 3.95Å; E124-H128 PolarHBondContact OE2-CE1 3.07Å; E124-H128 IonicContact OE2-NE2 3.91Å
125Q80Confident84.2Confident111 Ų11153.3 Ų53.352%0.51929%0.285SS..THydrogen-bonded Turntrans54.939.1-169-57.1-75.8-59.700111.4Y120 N121 S122Y120-Q125 PolarHBondContact OH-NE2 3Å; Y120-Q125 PolarHBondContact OH-OE1 2.88Å; N121-Q125 WeakPolarHBondContact O-CA 3.37Å; N121-Q125 PolarHBondContact O-N 2.63Å; S122-Q125 PolarHBondContact O-NE2 2.9Å
126L83.6Confident84.7Confident5 Ų551 Ų513%0.02627%0.27CS..EExtended strand (participates in β ladder)trans-123.5145-179.2-63178000110.8Y120 N121 E124 F138 Q139 K169Y120-L126 WeakPolarHBondContact CD2-O 3.2Å; N121-L126 PolarHBondContact N-O 2.85Å; N121-L126 PolarHBondContact O-N 2.82Å; E124-L126 HydrophobicContact CB-CB 4.19Å; E124-L126 HydrophobicContact CB-CD1 4.07Å; E124-L126 HydrophobicContact CB-CG 4Å; E124-L126 PolarHBondContact O-N 2.81Å; L126-F138 WeakPolarHBondContact CA-O 3.23Å; L126-F138 WeakPolarHBondContact CD2-O 3.49Å; L126-Q139 HydrophobicContact CD2-CB 4.11Å; L126-Q139 HydrophobicContact CD2-CG 4.43Å; L126-K169 HydrophobicContact CD1-CD 4.31Å; L126-K169 HydrophobicContact CD2-CD 3.75Å
127F85.4Confident85.4Confident13 Ų1343.7 Ų43.76%0.05724%0.237CC..EExtended strand (participates in β ladder)trans-93.6129.2166.3-85.6-107.5000109.4Y120 S137 F138 L140 L160 I162Y120-F127 AromaticContact CD2-CD2 3.27Å; Y120-F127 HydrophobicContact CD2-CD2 3.27Å; Y120-F127 HydrophobicContact CD2-CE1 4.48Å; Y120-F127 AromaticContact CD2-CE2 3.18Å; Y120-F127 HydrophobicContact CD2-CE2 3.18Å; Y120-F127 AromaticContact CD2-CG 4Å; Y120-F127 HydrophobicContact CD2-CG 4Å; Y120-F127 AromaticContact CD2-CZ 3.86Å; Y120-F127 HydrophobicContact CD2-CZ 3.86Å; Y120-F127 AromaticContact CE2-CD2 3.83Å; Y120-F127 HydrophobicContact CE2-CD2 3.83Å; Y120-F127 AromaticContact CE2-CE2 3.67Å; Y120-F127 HydrophobicContact CE2-CE2 3.67Å; Y120-F127 HydrophobicContact CG-CD2 4.21Å; Y120-F127 AromaticContact CG-CE2 3.86Å; Y120-F127 HydrophobicContact CG-CE2 3.86Å; Y120-F127 HydrophobicContact CG-CZ 4.07Å; F127-S137 CarbonylContact O-C 3.55Å; F127-S137 VanDerWaalsContact O-CA 3.28Å; F127-S137 WeakPolarHBondContact O-CA 3.5Å; F127-F138 PolarHBondContact N-O 3.15Å; F127-F138 PolarHBondContact O-N 3.05Å; F127-L140 HydrophobicContact CD2-CD1 3.41Å; F127-L140 VanDerWaalsContact CD2-CD1 3.41Å; F127-L140 HydrophobicContact CD2-CD2 3.74Å; F127-L140 HydrophobicContact CD2-CG 4.12Å; F127-L140 HydrophobicContact CE2-CD1 3.87Å; F127-L140 HydrophobicContact CE2-CD2 3.54Å; F127-L140 HydrophobicContact CE2-CG 4.34Å; F127-L160 HydrophobicContact CD1-CD2 3.99Å; F127-L160 HydrophobicContact CE1-CB 4.05Å; F127-L160 HydrophobicContact CE1-CD2 3.34Å; F127-L160 HydrophobicContact CE1-CG 4.27Å; F127-L160 HydrophobicContact CZ-CD2 4.12Å; F127-I162 HydrophobicContact CB-CD1 4.21Å; F127-I162 HydrophobicContact CB-CG1 4.04Å; F127-I162 HydrophobicContact CD1-CG1 3.97Å; F127-I162 HydrophobicContact CG-CG1 4.25Å
128H87.9Confident86.1Confident28 Ų2840.1 Ų40.113%0.1321%0.213CC..EExtended strand (participates in β ladder)trans-105.4118.7177.7-57.5-75.7000110.5G118 V119 N121 E124 F136 S137G118-H128 CarbonylContact C-O 3.54Å; G118-H128 VanDerWaalsContact CA-O 3.23Å; G118-H128 WeakPolarHBondContact CA-O 3.27Å; V119-H128 PolarHBondContact N-O 3.05Å; V119-H128 PolarHBondContact O-N 3.49Å; N121-H128 VanDerWaalsContact CB-NE2 3.33Å; N121-H128 WeakPolarHBondContact CB-NE2 3.49Å; E124-H128 IonicContact OE2-CE1 3.95Å; E124-H128 PolarHBondContact OE2-CE1 3.07Å; E124-H128 IonicContact OE2-NE2 3.91Å; H128-F136 CarbonylContact C-O 3.53Å; H128-F136 WeakPolarHBondContact CA-O 3.37Å; H128-S137 PolarHBondContact CE1-OG 2.7Å; H128-S137 VanDerWaalsContact CE1-OG 3.3Å; H128-S137 PolarHBondContact ND1-OG 3.36Å
129L89.9Confident86Confident11 Ų1142.9 Ų42.96%0.05823%0.225CC..EExtended strand (participates in β ladder)trans-97118167.9-168.468.4000108.4I105 I108 T115 F131 S135 F136 F138 I162I105-L129 HydrophobicContact CD1-CD2 3.66Å; I108-L129 HydrophobicContact CG2-CD2 4.15Å; T115-L129 HydrophobicContact CG2-CD1 3.47Å; T115-L129 VanDerWaalsContact CG2-CD1 3.47Å; T115-L129 HydrophobicContact CG2-CD2 4.15Å; T115-L129 HydrophobicContact CG2-CG 3.66Å; L129-F131 HydrophobicContact CD2-CE2 3.75Å; L129-F131 HydrophobicContact CD2-CZ 4Å; L129-F131 HydrophobicContact CG-CE2 3.95Å; L129-F131 HydrophobicContact CG-CZ 4.42Å; L129-S135 CarbonylContact O-C 3.58Å; L129-S135 WeakPolarHBondContact O-CA 3.45Å; L129-F136 PolarHBondContact N-O 3.42Å; L129-F136 PolarHBondContact O-N 2.84Å; L129-F138 HydrophobicContact CB-CE2 3.82Å; L129-F138 HydrophobicContact CD2-CE2 4.36Å; L129-I162 HydrophobicContact CB-CD1 4.23Å
130N89.9Confident85.4Confident54 Ų5440.8 Ų40.829%0.28921%0.211SC..EExtended strand (participates in β ladder)trans-105.8134.5-174.1-62.7-50.9000110.4T115 S135T115-N130 PolarHBondContact OG1-O 2.75Å; N130-S135 WeakPolarHBondContact OD1-CB 3.45Å
131F90.9Very high84.2Confident24 Ų2444.7 Ų44.711%0.10524%0.235CC..EExtended strand (participates in β ladder)trans-119.2170167-64.1-95.9000108I108 F112 G113 T115 L129 G133 L134 F136I108-F131 HydrophobicContact CG2-CE2 3.96Å; I108-F131 HydrophobicContact CG2-CZ 4.12Å; F112-F131 HydrophobicContact CB-CD1 4.11Å; F112-F131 HydrophobicContact CB-CE1 3.55Å; F112-F131 HydrophobicContact CB-CE2 4.3Å; F112-F131 HydrophobicContact CB-CZ 3.67Å; G113-F131 WeakPolarHBondContact O-CE1 3.45Å; T115-F131 HydrophobicContact CG2-CD1 4.12Å; T115-F131 HydrophobicContact CG2-CD2 4.44Å; T115-F131 HydrophobicContact CG2-CE1 3.67Å; T115-F131 HydrophobicContact CG2-CE2 4.02Å; T115-F131 HydrophobicContact CG2-CG 4.48Å; T115-F131 HydrophobicContact CG2-CZ 3.61Å; L129-F131 HydrophobicContact CD2-CE2 3.75Å; L129-F131 HydrophobicContact CD2-CZ 4Å; L129-F131 HydrophobicContact CG-CE2 3.95Å; L129-F131 HydrophobicContact CG-CZ 4.42Å; F131-G133 PolarHBondContact O-N 3.37Å; F131-G133 VanDerWaalsContact O-N 3.13Å; F131-L134 CarbonylContact C-O 3.54Å; F131-L134 HydrophobicContact CB-CB 4.01Å; F131-L134 PolarHBondContact N-O 3.32Å; F131-L134 PolarHBondContact O-N 3.45Å; F131-F136 AromaticContact CD2-CD2 3.85Å; F131-F136 HydrophobicContact CD2-CD2 3.85Å; F131-F136 AromaticContact CD2-CE2 3.8Å; F131-F136 HydrophobicContact CD2-CE2 3.8Å; F131-F136 AromaticContact CE2-CD2 3.67Å; F131-F136 HydrophobicContact CE2-CD2 3.67Å; F131-F136 AromaticContact CE2-CE2 3.71Å; F131-F136 HydrophobicContact CE2-CE2 3.71Å
132R90.7Very high82.8Confident157 Ų15747.8 Ų47.859%0.59226%0.26SS*.THydrogen-bonded Turntrans-65117.3170.3-178.4176.4173.4118.39.7109.6E9 L134E9-R132 HydrophobicContact CG-CG 4.15Å; E9-R132 VanDerWaalsContact OE1-CG 3.25Å; E9-R132 WeakPolarHBondContact OE1-CG 3.33Å; E9-R132 IonicContact OE1-CZ 3.57Å; E9-R132 IonicContact OE1-NE 2.82Å; E9-R132 PolarHBondContact OE1-NE 3.5Å; E9-R132 IonicContact OE1-NH2 2.95Å; E9-R132 PolarHBondContact OE1-NH2 3.15Å; E9-R132 IonicContact OE2-CZ 3.82Å; E9-R132 IonicContact OE2-NE 2.79Å; E9-R132 PolarHBondContact OE2-NE 3.11Å; E9-R132 IonicContact OE2-NH2 4Å; E9-R132 PolarHBondContact OE2-NH2 3.34Å; R132-L134 PolarHBondContact O-N 2.94Å
133G92.3Very high81.7Confident0 Ų049.1 Ų49.10%025%0.253CS..THydrogen-bonded Turntrans71.59.3-179.600000116.9E9 F131 Y174 G176E9-G133 VanDerWaalsContact CG-CA 3.5Å; F131-G133 PolarHBondContact O-N 3.37Å; F131-G133 VanDerWaalsContact O-N 3.13Å; G133-Y174 CarbonylContact C-O 3.6Å; G133-Y174 WeakPolarHBondContact CA-O 3.28Å; G133-Y174 PolarHBondContact O-N 2.96Å; G133-G176 PolarHBondContact N-O 3.39Å
134L94.3Very high80.2Confident1 Ų152 Ų521%0.00526%0.261CS..EExtended strand (participates in β ladder)trans-143.1145.6179-79.1-177.1000110.7V6 P8 F112 F131 R132 F136 M171 Y172 I173 Y174V6-L134 HydrophobicContact CG1-CD1 4.25Å; V6-L134 HydrophobicContact CG1-CD2 3.93Å; P8-L134 HydrophobicContact CB-CD1 3.98Å; P8-L134 HydrophobicContact CB-CG 3.92Å; P8-L134 HydrophobicContact CG-CD1 3.62Å; P8-L134 HydrophobicContact CG-CG 4.12Å; F112-L134 HydrophobicContact CD1-CD1 3.79Å; F112-L134 HydrophobicContact CE1-CD1 3.39Å; F112-L134 HydrophobicContact CZ-CD1 4.14Å; F131-L134 CarbonylContact C-O 3.54Å; F131-L134 HydrophobicContact CB-CB 4.01Å; F131-L134 PolarHBondContact N-O 3.32Å; F131-L134 PolarHBondContact O-N 3.45Å; R132-L134 PolarHBondContact O-N 2.94Å; L134-F136 HydrophobicContact CD1-CZ 4.44Å; L134-M171 HydrophobicContact CD1-CE 4.23Å; L134-M171 HydrophobicContact CD2-CE 3.47Å; L134-M171 VanDerWaalsContact CD2-CE 3.47Å; L134-M171 HydrophobicContact CG-CE 4.48Å; L134-Y172 CarbonylContact C-O 3.55Å; L134-Y172 VanDerWaalsContact CA-O 3.28Å; L134-Y172 WeakPolarHBondContact CA-O 3.46Å; L134-Y172 WeakPolarHBondContact CD2-O 3.49Å; L134-I173 HydrophobicContact CD2-CB 4.11Å; L134-I173 HydrophobicContact CD2-CG1 3.66Å; L134-I173 HydrophobicContact CD2-CG2 4.11Å; L134-Y174 PolarHBondContact O-OH 2.64Å
135S94.3Very high78.6Confident1 Ų154.1 Ų54.11%0.00727%0.271CS..EExtended strand (participates in β ladder)trans-143.4147.6164.262.20000111.4L129 N130 M171 Y172L129-S135 CarbonylContact O-C 3.58Å; L129-S135 WeakPolarHBondContact O-CA 3.45Å; N130-S135 WeakPolarHBondContact OD1-CB 3.45Å; S135-M171 CarbonylContact O-C 3.58Å; S135-M171 VanDerWaalsContact O-CA 3.28Å; S135-M171 WeakPolarHBondContact O-CA 3.15Å; S135-Y172 PolarHBondContact N-O 3.27Å; S135-Y172 PolarHBondContact O-N 3.1Å; S135-Y172 WeakPolarHBondContact OG-CD2 3.36Å
136F94.3Very high76.8Confident0 Ų052.4 Ų52.40%028%0.276CS..EExtended strand (participates in β ladder)trans-121.6128.2178.1-61.2-82.4000109.3F96 I108 F112 H128 L129 F131 L134 F138 V168 R170 M171F96-F136 HydrophobicContact CE2-CE1 4.26Å; I108-F136 HydrophobicContact CD1-CD1 4.09Å; I108-F136 HydrophobicContact CD1-CE1 3.75Å; I108-F136 HydrophobicContact CD1-CZ 3.99Å; I108-F136 HydrophobicContact CG1-CD1 4.47Å; I108-F136 HydrophobicContact CG2-CD2 3.77Å; I108-F136 HydrophobicContact CG2-CE2 3.78Å; I108-F136 HydrophobicContact CG2-CG 4.29Å; I108-F136 HydrophobicContact CG2-CZ 4.31Å; F112-F136 HydrophobicContact CD2-CE2 4.09Å; F112-F136 AromaticContact CD2-CZ 3.96Å; F112-F136 HydrophobicContact CD2-CZ 3.96Å; F112-F136 HydrophobicContact CE1-CZ 4.46Å; F112-F136 HydrophobicContact CE2-CE1 4.47Å; F112-F136 HydrophobicContact CE2-CE2 4.16Å; F112-F136 AromaticContact CE2-CZ 3.56Å; F112-F136 HydrophobicContact CE2-CZ 3.56Å; F112-F136 HydrophobicContact CG-CE2 4.44Å; F112-F136 AromaticContact CZ-CZ 3.84Å; F112-F136 HydrophobicContact CZ-CZ 3.84Å; H128-F136 CarbonylContact C-O 3.53Å; H128-F136 WeakPolarHBondContact CA-O 3.37Å; L129-F136 PolarHBondContact N-O 3.42Å; L129-F136 PolarHBondContact O-N 2.84Å; F131-F136 AromaticContact CD2-CD2 3.85Å; F131-F136 HydrophobicContact CD2-CD2 3.85Å; F131-F136 AromaticContact CD2-CE2 3.8Å; F131-F136 HydrophobicContact CD2-CE2 3.8Å; F131-F136 AromaticContact CE2-CD2 3.67Å; F131-F136 HydrophobicContact CE2-CD2 3.67Å; F131-F136 AromaticContact CE2-CE2 3.71Å; F131-F136 HydrophobicContact CE2-CE2 3.71Å; L134-F136 HydrophobicContact CD1-CZ 4.44Å; F136-F138 HydrophobicContact CB-CD2 4.46Å; F136-F138 HydrophobicContact CB-CE2 3.66Å; F136-F138 HydrophobicContact CB-CZ 4.03Å; F136-V168 HydrophobicContact CB-CG1 4.38Å; F136-V168 HydrophobicContact CB-CG2 4.15Å; F136-V168 HydrophobicContact CD1-CG1 3.91Å; F136-V168 HydrophobicContact CD1-CG2 3.91Å; F136-V168 HydrophobicContact CG-CG2 4.35Å; F136-R170 WeakPolarHBondContact CA-O 3.41Å; F136-M171 HydrophobicContact CD1-CB 4.03Å; F136-M171 HydrophobicContact CD1-CG 3.97Å; F136-M171 HydrophobicContact CD1-SD 4.45Å; F136-M171 HydrophobicContact CE1-CB 4.17Å; F136-M171 HydrophobicContact CE1-CE 3.68Å; F136-M171 HydrophobicContact CE1-CG 3.69Å; F136-M171 HydrophobicContact CE1-SD 3.68Å; F136-M171 HydrophobicContact CZ-CE 3.72Å; F136-M171 HydrophobicContact CZ-CG 4.44Å; F136-M171 HydrophobicContact CZ-SD 4.35Å
137S92.4Very high75.1Confident0 Ų054 Ų540%029%0.287CS..EExtended strand (participates in β ladder)trans-106125176.2-52.40000109.7F127 H128 K169 R170F127-S137 CarbonylContact O-C 3.55Å; F127-S137 VanDerWaalsContact O-CA 3.28Å; F127-S137 WeakPolarHBondContact O-CA 3.5Å; H128-S137 PolarHBondContact CE1-OG 2.7Å; H128-S137 VanDerWaalsContact CE1-OG 3.3Å; H128-S137 PolarHBondContact ND1-OG 3.36Å; S137-K169 WeakPolarHBondContact O-CA 3.49Å; S137-K169 WeakPolarHBondContact O-CB 3.49Å; S137-K169 PolarHBondContact O-N 3.02Å; S137-R170 PolarHBondContact N-O 3.17Å; S137-R170 PolarHBondContact O-N 2.9Å
138F89.9Confident73.1Confident1 Ų161.7 Ų61.70%0.00432%0.32CS..EExtended strand (participates in β ladder)trans-106.3138.1-178.8-62-97000110.7I105 I108 L126 F127 L129 F136 I162 A166 T167 V168I105-F138 HydrophobicContact CB-CE1 3.97Å; I105-F138 HydrophobicContact CB-CZ 4.31Å; I105-F138 HydrophobicContact CD1-CE1 4.18Å; I105-F138 HydrophobicContact CD1-CE2 4.08Å; I105-F138 HydrophobicContact CD1-CZ 3.65Å; I108-F138 HydrophobicContact CG1-CZ 4.25Å; L126-F138 WeakPolarHBondContact CA-O 3.23Å; L126-F138 WeakPolarHBondContact CD2-O 3.49Å; F127-F138 PolarHBondContact N-O 3.15Å; F127-F138 PolarHBondContact O-N 3.05Å; L129-F138 HydrophobicContact CB-CE2 3.82Å; L129-F138 HydrophobicContact CD2-CE2 4.36Å; F136-F138 HydrophobicContact CB-CD2 4.46Å; F136-F138 HydrophobicContact CB-CE2 3.66Å; F136-F138 HydrophobicContact CB-CZ 4.03Å; F138-I162 HydrophobicContact CB-CG2 4.35Å; F138-I162 HydrophobicContact CD1-CG2 4.38Å; F138-I162 HydrophobicContact CD2-CD1 3.69Å; F138-I162 HydrophobicContact CE2-CD1 3.89Å; F138-I162 HydrophobicContact CG-CD1 4.33Å; F138-I162 HydrophobicContact CG-CG2 4.2Å; F138-A166 HydrophobicContact CB-CB 4.49Å; F138-A166 HydrophobicContact CD1-CB 4.13Å; F138-T167 WeakPolarHBondContact CD1-O 3.16Å; F138-V168 HydrophobicContact CD1-CG2 4.12Å; F138-V168 HydrophobicContact CE1-CB 4.43Å; F138-V168 HydrophobicContact CE1-CG2 3.44Å; F138-V168 VanDerWaalsContact CE1-CG2 3.44Å; F138-V168 HydrophobicContact CE2-CG2 4.41Å; F138-V168 HydrophobicContact CZ-CG2 3.62Å
139Q76.9Confident71Confident62 Ų6268.7 Ų68.729%0.2935%0.347SS..EExtended strand (participates in β ladder)trans-96.6140.8175.2-169.6169.1-20.300110.6L126 D141 K169L126-Q139 HydrophobicContact CD2-CB 4.11Å; L126-Q139 HydrophobicContact CD2-CG 4.43Å; Q139-D141 VanDerWaalsContact CD-OD2 3.28Å; Q139-D141 VanDerWaalsContact CG-OD1 3.31Å; Q139-D141 WeakPolarHBondContact CG-OD1 3.43Å; Q139-D141 PolarHBondContact NE2-OD1 2.76Å; Q139-D141 PolarHBondContact NE2-OD2 3.22Å; Q139-K169 HydrophobicContact CB-CB 4.15Å; Q139-K169 HydrophobicContact CB-CD 4.1Å; Q139-K169 HydrophobicContact CB-CG 4.48Å; Q139-K169 VanDerWaalsContact CD-NZ 3.27Å; Q139-K169 HydrophobicContact CG-CD 4.44Å
140L68.9Low68.5Low36 Ų3673.9 Ų73.919%0.18837%0.37CS..  trans-106.868.1-178.6-56.795.2000110.5Y120 F127 S142 W143 P163Y120-L140 HydrophobicContact CE2-CD1 4.45Å; F127-L140 HydrophobicContact CD2-CD1 3.41Å; F127-L140 VanDerWaalsContact CD2-CD1 3.41Å; F127-L140 HydrophobicContact CD2-CD2 3.74Å; F127-L140 HydrophobicContact CD2-CG 4.12Å; F127-L140 HydrophobicContact CE2-CD1 3.87Å; F127-L140 HydrophobicContact CE2-CD2 3.54Å; F127-L140 HydrophobicContact CE2-CG 4.34Å; L140-S142 PolarHBondContact O-N 3.47Å; L140-W143 HydrophobicContact CB-CG 4.33Å; L140-W143 HydrophobicContact CD2-CD2 4.31Å; L140-W143 VanDerWaalsContact CD2-CE2 3.43Å; L140-W143 HydrophobicContact CD2-CG 4.48Å; L140-W143 HydrophobicContact CD2-CZ2 3.69Å; L140-P163 HydrophobicContact CD2-CG 4.49Å
141D56.4Low66.2Low125 Ų12575.8 Ų75.867%0.66839%0.386SS*.THydrogen-bonded Turntrans-70.93.4-176-71.6-37.1000114.8Q139Q139-D141 VanDerWaalsContact CD-OD2 3.28Å; Q139-D141 VanDerWaalsContact CG-OD1 3.31Å; Q139-D141 WeakPolarHBondContact CG-OD1 3.43Å; Q139-D141 PolarHBondContact NE2-OD1 2.76Å; Q139-D141 PolarHBondContact NE2-OD2 3.22Å
142S49.8Very low63.7Low110 Ų11081.7 Ų81.777%0.76942%0.418SS*.THydrogen-bonded Turntrans-136.138.7-172.734.30000113.9L140L140-S142 PolarHBondContact O-N 3.47Å
143W53.6Low61.4Low111 Ų11180.2 Ų80.242%0.4242%0.416SS..  trans-102.798.5168.8-77.253.9000109.3L140 E145 P147 P163L140-W143 HydrophobicContact CB-CG 4.33Å; L140-W143 HydrophobicContact CD2-CD2 4.31Å; L140-W143 VanDerWaalsContact CD2-CE2 3.43Å; L140-W143 HydrophobicContact CD2-CG 4.48Å; L140-W143 HydrophobicContact CD2-CZ2 3.69Å; W143-E145 WeakPolarHBondContact CB-O 3.19Å; W143-E145 VanDerWaalsContact CE3-O 3.28Å; W143-E145 PolarHBondContact O-N 3.06Å; W143-P147 HydrophobicContact CD2-CG 4.08Å; W143-P147 HydrophobicContact CE3-CB 3.79Å; W143-P147 HydrophobicContact CE3-CG 3.43Å; W143-P147 VanDerWaalsContact CE3-CG 3.43Å; W143-P147 VanDerWaalsContact CE3-N 3.3Å; W143-P147 HydrophobicContact CH2-CB 3.69Å; W143-P147 HydrophobicContact CH2-CG 3.71Å; W143-P147 HydrophobicContact CZ2-CG 4.31Å; W143-P147 HydrophobicContact CZ3-CB 3.19Å; W143-P147 HydrophobicContact CZ3-CG 3.29Å; W143-P163 HydrophobicContact CZ2-CG 4.02Å
144T45.9Very low59Low152 Ų15283.4 Ų83.493%0.93344%0.443SS*.SBendtrans-71.4-10.6170.144.10000112.8
145E43Very low56.5Low134 Ų13492.7 Ų92.763%0.62649%0.486SS*.SBendtrans-127.6125.9166-63.7-171.6164.700106.4W143W143-E145 WeakPolarHBondContact CB-O 3.19Å; W143-E145 VanDerWaalsContact CE3-O 3.28Å; W143-E145 PolarHBondContact O-N 3.06Å
146A42.7Very low53.8Low76 Ų7694.8 Ų94.863%0.62851%0.508SS*.  trans-50143.216800000108.9K148A146-K148 PolarHBondContact O-N 3.11Å
147P48.7Very low51.3Low38 Ų38103.6 Ų103.625%0.24755%0.554CS.*  trans-50.8121.3171.1-914.4000107.5W143 Y149W143-P147 HydrophobicContact CD2-CG 4.08Å; W143-P147 HydrophobicContact CE3-CB 3.79Å; W143-P147 HydrophobicContact CE3-CG 3.43Å; W143-P147 VanDerWaalsContact CE3-CG 3.43Å; W143-P147 VanDerWaalsContact CE3-N 3.3Å; W143-P147 HydrophobicContact CH2-CB 3.69Å; W143-P147 HydrophobicContact CH2-CG 3.71Å; W143-P147 HydrophobicContact CZ2-CG 4.31Å; W143-P147 HydrophobicContact CZ3-CB 3.19Å; W143-P147 HydrophobicContact CZ3-CG 3.29Å; P147-Y149 PolarHBondContact O-N 3.19Å
148K41.8Very low48.8Very low175 Ų175107.6 Ų107.676%0.76159%0.587SS**  trans-60.985.1167.3-72.8179.8-176.8171.60105.7A146 E150A146-K148 PolarHBondContact O-N 3.11Å; K148-E150 PolarHBondContact O-N 3.23Å
149Y44.2Very low46.8Very low175 Ų175109 Ų10969%0.68660%0.597SS**  trans-70.492.2174.4-177.9-92.9000105.1P147 P151P147-Y149 PolarHBondContact O-N 3.19Å; Y149-P151 HydrophobicContact CD1-CG 4.46Å; Y149-P151 HydrophobicContact CE1-CB 4.42Å; Y149-P151 HydrophobicContact CE1-CG 4.43Å; Y149-P151 WeakPolarHBondContact O-CD 3.11Å
150E38.4Very low45.6Very low119 Ų119109.4 Ų109.456%0.55660%0.601SS**  trans-79.7116.8167.6-73.3-169172.100107.4K148 N152 F153K148-E150 PolarHBondContact O-N 3.23Å; E150-N152 PolarHBondContact O-N 3.07Å; E150-F153 HydrophobicContact CB-CD2 4.46Å; E150-F153 PolarHBondContact O-N 2.86Å
151P40.4Very low45.1Very low94 Ų94116 Ų11661%0.6163%0.63SS**THydrogen-bonded Turntrans-62.6-6.6-179.1-17.730.3000113.7Y149Y149-P151 HydrophobicContact CD1-CG 4.46Å; Y149-P151 HydrophobicContact CE1-CB 4.42Å; Y149-P151 HydrophobicContact CE1-CG 4.43Å; Y149-P151 WeakPolarHBondContact O-CD 3.11Å
152N38.4Very low45.8Very low148 Ų148110.9 Ų110.979%0.79160%0.603SS**THydrogen-bonded Turntrans-89.20.6-177.4-71.7-7.9000114.1E150 A154E150-N152 PolarHBondContact O-N 3.07Å; N152-A154 PolarHBondContact O-N 2.73Å
153F43.3Very low46.8Very low126 Ų126108 Ų10855%0.55358%0.582SS**  trans-82.830.6166.8-90.6-82.2000112.7E150 H155 S159E150-F153 HydrophobicContact CB-CD2 4.46Å; E150-F153 PolarHBondContact O-N 2.86Å; F153-H155 PolarHBondContact O-N 2.95Å; F153-S159 WeakPolarHBondContact CB-OG 3.43Å; F153-S159 WeakPolarHBondContact CD1-OG 3.33Å
154A41.7Very low47.8Very low67 Ų67110.6 Ų110.655%0.55460%0.598SS**  trans-71.1115.2159.500000107.7N152N152-A154 PolarHBondContact O-N 2.73Å
155H41.4Very low49.4Very low196 Ų196105.4 Ų105.491%0.90758%0.575SS**SBendtrans85.675.5176.3-49.4-72.6000116.7F153F153-H155 PolarHBondContact O-N 2.95Å
156G37.7Very low51.4Low46 Ų4699.8 Ų99.847%0.47455%0.552SS.*  trans-172.4144.3162.300000113.6A158G156-A158 PolarHBondContact O-N 2.93Å
157L41Very low53.6Low184 Ų18499.4 Ų99.496%0.96354%0.542SS*.THydrogen-bonded Turntrans-61.24.6176.2-70163.1000114.6
158A40.4Very low55.7Low84 Ų8498.1 Ų98.169%0.69453%0.533SS*.THydrogen-bonded Turntrans-110.75-170.100000114.2G156G156-A158 PolarHBondContact O-N 2.93Å
159S47.1Very low58.2Low32 Ų3293.1 Ų93.122%0.22451%0.511CS..SBendtrans-102.3129.7176.4-53.50000110F153F153-S159 WeakPolarHBondContact CB-OG 3.43Å; F153-S159 WeakPolarHBondContact CD1-OG 3.33Å
160L52.1Low60.6Low69 Ų6988.4 Ų88.436%0.36149%0.492SS..  trans94.752.5166-46.8134.9000115.6G118 F127 I162G118-L160 WeakPolarHBondContact O-CB 3.41Å; G118-L160 WeakPolarHBondContact O-CD1 3.46Å; G118-L160 WeakPolarHBondContact O-CD2 3.48Å; G118-L160 WeakPolarHBondContact O-CG 3.46Å; F127-L160 HydrophobicContact CD1-CD2 3.99Å; F127-L160 HydrophobicContact CE1-CB 4.05Å; F127-L160 HydrophobicContact CE1-CD2 3.34Å; F127-L160 HydrophobicContact CE1-CG 4.27Å; F127-L160 HydrophobicContact CZ-CD2 4.12Å; L160-I162 PolarHBondContact O-N 2.91Å
161Q60Low63.3Low174 Ų17482.8 Ų82.881%0.81347%0.466SS*.  trans-75.3113.1156.9-71.8-176.2-15.100108.7
162I69.9Low66Low19 Ų1979.2 Ų79.210%0.09744%0.441CS..PPolyproline II helixtrans-63.8129.5167.6-63.4170.7000106.6I105 F127 L129 F138 L160 A166I105-I162 HydrophobicContact CB-CG2 4.21Å; I105-I162 HydrophobicContact CD1-CB 4.36Å; I105-I162 HydrophobicContact CD1-CD1 3.92Å; I105-I162 HydrophobicContact CD1-CG2 4.46Å; I105-I162 HydrophobicContact CG1-CB 4.19Å; I105-I162 HydrophobicContact CG1-CG2 4.19Å; I105-I162 HydrophobicContact CG2-CG2 4.5Å; F127-I162 HydrophobicContact CB-CD1 4.21Å; F127-I162 HydrophobicContact CB-CG1 4.04Å; F127-I162 HydrophobicContact CD1-CG1 3.97Å; F127-I162 HydrophobicContact CG-CG1 4.25Å; L129-I162 HydrophobicContact CB-CD1 4.23Å; F138-I162 HydrophobicContact CB-CG2 4.35Å; F138-I162 HydrophobicContact CD1-CG2 4.38Å; F138-I162 HydrophobicContact CD2-CD1 3.69Å; F138-I162 HydrophobicContact CE2-CD1 3.89Å; F138-I162 HydrophobicContact CG-CD1 4.33Å; F138-I162 HydrophobicContact CG-CG2 4.2Å; L160-I162 PolarHBondContact O-N 2.91Å; I162-A166 HydrophobicContact CG2-CB 3.56Å
163P70.8Confident68.9Low49 Ų4972.2 Ų72.232%0.31840%0.403SS..PPolyproline II helixtrans-57143.8-178.4-24.132.5000112.1L140 W143 G165 A166L140-P163 HydrophobicContact CD2-CG 4.49Å; W143-P163 HydrophobicContact CZ2-CG 4.02Å; P163-G165 PolarHBondContact O-N 3.35Å; P163-A166 VanDerWaalsContact O-CB 3.25Å; P163-A166 WeakPolarHBondContact O-CB 3.13Å; P163-A166 PolarHBondContact O-N 3.3Å; P163-A166 VanDerWaalsContact O-N 3.12Å
164H75.4Confident71.4Confident165 Ų16566.2 Ų66.276%0.76438%0.377SS*.THydrogen-bonded Turntrans-57137.9174.7-67.384.9000110.6E106 A166E106-H164 WeakPolarHBondContact OE1-CA 3.35Å; E106-H164 VanDerWaalsContact OE1-CB 3.24Å; E106-H164 WeakPolarHBondContact OE1-CB 3.31Å; E106-H164 IonicContact OE1-CD2 3.4Å; E106-H164 PolarHBondContact OE1-CD2 3.25Å; E106-H164 IonicContact OE1-CG 3.65Å; H164-A166 VanDerWaalsContact C-N 3.28Å; H164-A166 PolarHBondContact O-N 3.03Å
165G78.6Confident73.9Confident44 Ų4465 Ų6545%0.45437%0.365SS..THydrogen-bonded Turntrans77.61.7-177.200000115.6E106 P163 T167E106-G165 PolarHBondContact OE1-N 3.11Å; E106-G165 PolarHBondContact OE2-N 2.94Å; P163-G165 PolarHBondContact O-N 3.35Å; G165-T167 PolarHBondContact O-N 3.44Å
166A85.4Confident76.2Confident16 Ų1656.8 Ų56.813%0.13233%0.332CS..  trans-60.1135.8169.900000110.2T104 I105 F138 I162 P163 H164T104-A166 CarbonylContact C-O 3.49Å; T104-A166 VanDerWaalsContact CA-O 3.26Å; T104-A166 WeakPolarHBondContact CA-O 3.34Å; I105-A166 PolarHBondContact N-O 2.94Å; F138-A166 HydrophobicContact CB-CB 4.49Å; F138-A166 HydrophobicContact CD1-CB 4.13Å; I162-A166 HydrophobicContact CG2-CB 3.56Å; P163-A166 VanDerWaalsContact O-CB 3.25Å; P163-A166 WeakPolarHBondContact O-CB 3.13Å; P163-A166 PolarHBondContact O-N 3.3Å; P163-A166 VanDerWaalsContact O-N 3.12Å; H164-A166 VanDerWaalsContact C-N 3.28Å; H164-A166 PolarHBondContact O-N 3.03Å
167T89.6Confident78.4Confident68 Ų6860.2 Ų60.242%0.41734%0.34SS..BIsolated β-bridgetrans-105.7147.4-177.8540000111.8P103 T104 F138 G165 K169P103-T167 WeakPolarHBondContact O-CA 3.44Å; T104-T167 HydrophobicContact CG2-CG2 4.15Å; F138-T167 WeakPolarHBondContact CD1-O 3.16Å; G165-T167 PolarHBondContact O-N 3.44Å; T167-K169 PolarHBondContact O-N 3.23Å
168V93Very high80.5Confident10 Ų1053.2 Ų53.26%0.06131%0.306CS..EExtended strand (participates in β ladder)trans-67.1121.41771770000109.8L84 P103 I108 F136 F138 R170L84-V168 HydrophobicContact CD1-CG1 3.81Å; L84-V168 HydrophobicContact CD2-CB 3.91Å; L84-V168 HydrophobicContact CD2-CG1 3.68Å; L84-V168 HydrophobicContact CG-CG1 4.44Å; P103-V168 HydrophobicContact CB-CB 4.11Å; P103-V168 HydrophobicContact CB-CG2 4.17Å; P103-V168 HydrophobicContact CG-CB 4.25Å; P103-V168 WeakPolarHBondContact O-CG2 3.37Å; P103-V168 PolarHBondContact O-N 2.87Å; I108-V168 HydrophobicContact CD1-CG2 4.13Å; I108-V168 HydrophobicContact CG1-CG2 3.79Å; F136-V168 HydrophobicContact CB-CG1 4.38Å; F136-V168 HydrophobicContact CB-CG2 4.15Å; F136-V168 HydrophobicContact CD1-CG1 3.91Å; F136-V168 HydrophobicContact CD1-CG2 3.91Å; F136-V168 HydrophobicContact CG-CG2 4.35Å; F138-V168 HydrophobicContact CD1-CG2 4.12Å; F138-V168 HydrophobicContact CE1-CB 4.43Å; F138-V168 HydrophobicContact CE1-CG2 3.44Å; F138-V168 VanDerWaalsContact CE1-CG2 3.44Å; F138-V168 HydrophobicContact CE2-CG2 4.41Å; F138-V168 HydrophobicContact CZ-CG2 3.62Å; V168-R170 VanDerWaalsContact CG1-O 3.23Å; V168-R170 WeakPolarHBondContact CG1-O 3.36Å
169K92.6Very high82.7Confident71 Ų7151.9 Ų51.931%0.30929%0.287SS..EExtended strand (participates in β ladder)trans-83.7-42.8170.4-170.4-172.1-167.61490111.6L126 S137 Q139 T167L126-K169 HydrophobicContact CD1-CD 4.31Å; L126-K169 HydrophobicContact CD2-CD 3.75Å; S137-K169 WeakPolarHBondContact O-CA 3.49Å; S137-K169 WeakPolarHBondContact O-CB 3.49Å; S137-K169 PolarHBondContact O-N 3.02Å; Q139-K169 HydrophobicContact CB-CB 4.15Å; Q139-K169 HydrophobicContact CB-CD 4.1Å; Q139-K169 HydrophobicContact CB-CG 4.48Å; Q139-K169 VanDerWaalsContact CD-NZ 3.27Å; Q139-K169 HydrophobicContact CG-CD 4.44Å; T167-K169 PolarHBondContact O-N 3.23Å
170R95Very high84.5Confident76 Ų7658.8 Ų58.829%0.28732%0.316SS..EExtended strand (participates in β ladder)trans-141.8150.1-177.6-56.9-172.3-178.6152-1.8111.5V81 F136 S137 V168 Y172V81-R170 WeakPolarHBondContact O-CA 3.32Å; F136-R170 WeakPolarHBondContact CA-O 3.41Å; S137-R170 PolarHBondContact N-O 3.17Å; S137-R170 PolarHBondContact O-N 2.9Å; V168-R170 VanDerWaalsContact CG1-O 3.23Å; V168-R170 WeakPolarHBondContact CG1-O 3.36Å; R170-Y172 HydrophobicContact CB-CE2 4.02Å; R170-Y172 WeakPolarHBondContact CD-OH 3.46Å
171M95.9Very high86.1Confident0 Ų061.3 Ų61.30%033%0.33CS..EExtended strand (participates in β ladder)trans-131.1142.8174.2172.4-173.3-165.600109.7V6 E80 V81 L89 F96 L134 S135 F136 I173V6-M171 HydrophobicContact CB-CE 4.22Å; V6-M171 HydrophobicContact CG1-CE 3.43Å; V6-M171 VanDerWaalsContact CG1-CE 3.43Å; V6-M171 HydrophobicContact CG2-CE 3.84Å; V6-M171 HydrophobicContact CG2-SD 4.42Å; E80-M171 CarbonylContact C-O 3.45Å; E80-M171 WeakPolarHBondContact CA-O 3.44Å; V81-M171 HydrophobicContact CB-CB 4.23Å; V81-M171 PolarHBondContact N-O 3.04Å; V81-M171 PolarHBondContact O-N 2.65Å; L89-M171 HydrophobicContact CD1-SD 3.99Å; F96-M171 HydrophobicContact CE2-SD 4.45Å; F96-M171 HydrophobicContact CZ-CE 4.06Å; F96-M171 HydrophobicContact CZ-SD 4.03Å; L134-M171 HydrophobicContact CD1-CE 4.23Å; L134-M171 HydrophobicContact CD2-CE 3.47Å; L134-M171 VanDerWaalsContact CD2-CE 3.47Å; L134-M171 HydrophobicContact CG-CE 4.48Å; S135-M171 CarbonylContact O-C 3.58Å; S135-M171 VanDerWaalsContact O-CA 3.28Å; S135-M171 WeakPolarHBondContact O-CA 3.15Å; F136-M171 HydrophobicContact CD1-CB 4.03Å; F136-M171 HydrophobicContact CD1-CG 3.97Å; F136-M171 HydrophobicContact CD1-SD 4.45Å; F136-M171 HydrophobicContact CE1-CB 4.17Å; F136-M171 HydrophobicContact CE1-CE 3.68Å; F136-M171 HydrophobicContact CE1-CG 3.69Å; F136-M171 HydrophobicContact CE1-SD 3.68Å; F136-M171 HydrophobicContact CZ-CE 3.72Å; F136-M171 HydrophobicContact CZ-CG 4.44Å; F136-M171 HydrophobicContact CZ-SD 4.35Å; M171-I173 HydrophobicContact CE-CG1 4.47Å
172Y97.5Very high87.6Confident20 Ų2053.8 Ų53.88%0.07830%0.296CS..EExtended strand (participates in β ladder)trans-124.7140.7174.8-57-88.8000110.5V78 I79 E80 L134 S135 R170 L179V78-Y172 HydrophobicContact CG1-CD1 3.91Å; I79-Y172 CarbonylContact O-C 3.48Å; I79-Y172 WeakPolarHBondContact O-CA 3.48Å; E80-Y172 HydrophobicContact CB-CD1 3.77Å; E80-Y172 HydrophobicContact CB-CE1 3.7Å; E80-Y172 VanDerWaalsContact CD-CE1 3.5Å; E80-Y172 HydrophobicContact CG-CD1 3.94Å; E80-Y172 HydrophobicContact CG-CE1 3.42Å; E80-Y172 VanDerWaalsContact CG-CE1 3.42Å; E80-Y172 WeakPolarHBondContact OE1-CE1 3.49Å; E80-Y172 PolarHBondContact OE1-OH 2.81Å; L134-Y172 CarbonylContact C-O 3.55Å; L134-Y172 VanDerWaalsContact CA-O 3.28Å; L134-Y172 WeakPolarHBondContact CA-O 3.46Å; L134-Y172 WeakPolarHBondContact CD2-O 3.49Å; S135-Y172 PolarHBondContact N-O 3.27Å; S135-Y172 PolarHBondContact O-N 3.1Å; S135-Y172 WeakPolarHBondContact OG-CD2 3.36Å; R170-Y172 HydrophobicContact CB-CE2 4.02Å; R170-Y172 WeakPolarHBondContact CD-OH 3.46Å; Y172-L179 HydrophobicContact CD1-CD1 4.2Å; Y172-L179 HydrophobicContact CD1-CD2 3.98Å; Y172-L179 HydrophobicContact CD2-CD2 3.84Å; Y172-L179 HydrophobicContact CE1-CD2 4.26Å; Y172-L179 HydrophobicContact CE2-CD2 4.14Å; Y172-L179 HydrophobicContact CG-CD1 4.22Å; Y172-L179 HydrophobicContact CG-CD2 3.77Å
173I98Very high88.7Confident0 Ų060.9 Ų60.90%033%0.326CS..EExtended strand (participates in β ladder)trans-117.7124.6168.9-41.5174.3000107.1V6 L12 L21 V78 I79 L134 M171V6-I173 HydrophobicContact CG1-CD1 3.97Å; V6-I173 HydrophobicContact CG1-CG1 4.44Å; L12-I173 HydrophobicContact CB-CD1 3.86Å; L12-I173 HydrophobicContact CD1-CD1 4.23Å; L12-I173 HydrophobicContact CG-CD1 4.48Å; L21-I173 HydrophobicContact CD1-CG2 4.47Å; V78-I173 WeakPolarHBondContact CA-O 3.43Å; I79-I173 HydrophobicContact CB-CB 4.12Å; I79-I173 HydrophobicContact CB-CD1 4.33Å; I79-I173 HydrophobicContact CB-CG1 4.38Å; I79-I173 HydrophobicContact CG2-CD1 4.29Å; I79-I173 PolarHBondContact N-O 3.35Å; I79-I173 PolarHBondContact O-N 3.41Å; L134-I173 HydrophobicContact CD2-CB 4.11Å; L134-I173 HydrophobicContact CD2-CG1 3.66Å; L134-I173 HydrophobicContact CD2-CG2 4.11Å; M171-I173 HydrophobicContact CE-CG1 4.47Å
174Y96.8Very high89.8Confident0 Ų059.3 Ų59.30%032%0.317CS..  trans-151.8172.5-175.757.8-91.3000110.1E9 G133 L134 G176 L179E9-Y174 WeakPolarHBondContact CA-O 3.24Å; G133-Y174 CarbonylContact C-O 3.6Å; G133-Y174 WeakPolarHBondContact CA-O 3.28Å; G133-Y174 PolarHBondContact O-N 2.96Å; L134-Y174 PolarHBondContact O-OH 2.64Å; Y174-G176 WeakPolarHBondContact CE2-O 3.25Å; Y174-L179 HydrophobicContact CD1-CB 4.33Å; Y174-L179 HydrophobicContact CD1-CD1 3.82Å; Y174-L179 HydrophobicContact CE1-CB 4.06Å; Y174-L179 HydrophobicContact CE1-CD1 4.34Å; Y174-L179 HydrophobicContact CG-CD1 4.24Å
175S94Very high90.7Very high43 Ų4352.9 Ų52.930%0.30129%0.29SS..SBendtrans-96.6137176.5-169.80000110.7T182S175-T182 PolarHBondContact O-OG1 3.29Å
176G88.6Confident91.4Very high22 Ų2256.2 Ų56.223%0.22730%0.301CS..SBendtrans90.7-158.7179.300000114.1E9 G133 Y174E9-G176 PolarHBondContact OE1-N 3.03Å; G133-G176 PolarHBondContact N-O 3.39Å; Y174-G176 WeakPolarHBondContact CE2-O 3.25Å
177N83.9Confident91.7Very high118 Ų11855.9 Ų55.963%0.63130%0.297SS*.SBendtrans-104.4-11.1-166.4-59.3-35.8000114.7
178S86Confident91.9Very high38 Ų3854 Ų5427%0.26629%0.286SS..  trans-139.8130-173.8169.30000110.2Q180 D181 T182S178-Q180 VanDerWaalsContact C-N 3.29Å; S178-Q180 PolarHBondContact O-N 2.94Å; S178-Q180 PolarHBondContact OG-N 2.88Å; S178-D181 VanDerWaalsContact CB-OD2 3.3Å; S178-D181 WeakPolarHBondContact CB-OD2 3.43Å; S178-D181 PolarHBondContact OG-N 3.37Å; S178-D181 PolarHBondContact OG-OD2 2.77Å; S178-T182 WeakPolarHBondContact O-CB 3.39Å; S178-T182 PolarHBondContact O-N 3.02Å
179L86Confident91.7Very high56 Ų5657.1 Ų57.129%0.29330%0.302SS..SBendtrans-65.6-33174.3179.963.5000111.9V78 Y172 Y174 T182V78-L179 HydrophobicContact CG1-CD1 3.93Å; V78-L179 HydrophobicContact CG2-CD1 4.02Å; Y172-L179 HydrophobicContact CD1-CD1 4.2Å; Y172-L179 HydrophobicContact CD1-CD2 3.98Å; Y172-L179 HydrophobicContact CD2-CD2 3.84Å; Y172-L179 HydrophobicContact CE1-CD2 4.26Å; Y172-L179 HydrophobicContact CE2-CD2 4.14Å; Y172-L179 HydrophobicContact CG-CD1 4.22Å; Y172-L179 HydrophobicContact CG-CD2 3.77Å; Y174-L179 HydrophobicContact CD1-CB 4.33Å; Y174-L179 HydrophobicContact CD1-CD1 3.82Å; Y174-L179 HydrophobicContact CE1-CB 4.06Å; Y174-L179 HydrophobicContact CE1-CD1 4.34Å; Y174-L179 HydrophobicContact CG-CD1 4.24Å; L179-T182 HydrophobicContact CD1-CG2 4.46Å; L179-T182 VanDerWaalsContact O-CG2 3.28Å; L179-T182 WeakPolarHBondContact O-CG2 3.47Å
180Q85.6Confident91.6Very high176 Ų17657.1 Ų57.182%0.82231%0.311SS*.SBendtrans-72.4-36.5-177.7-63.5-176.612.200111.9S178S178-Q180 VanDerWaalsContact C-N 3.29Å; S178-Q180 PolarHBondContact O-N 2.94Å; S178-Q180 PolarHBondContact OG-N 2.88Å
181D86.4Confident91.5Very high123 Ų12353.9 Ų53.966%0.65830%0.3SS*.SBendtrans-95.5-0.1-176.5-53.1-64.8000112.9S178S178-D181 VanDerWaalsContact CB-OD2 3.3Å; S178-D181 WeakPolarHBondContact CB-OD2 3.43Å; S178-D181 PolarHBondContact OG-N 3.37Å; S178-D181 PolarHBondContact OG-OD2 2.77Å
182T90.6Very high91.3Very high15 Ų1553.9 Ų53.99%0.09230%0.3CS..  trans-67.3139-176.1-159.90000111.3K77 V78 S175 S178 L179K77-T182 HydrophobicContact CG-CG2 4.24Å; V78-T182 HydrophobicContact CG2-CG2 3.69Å; S175-T182 PolarHBondContact O-OG1 3.29Å; S178-T182 WeakPolarHBondContact O-CB 3.39Å; S178-T182 PolarHBondContact O-N 3.02Å; L179-T182 HydrophobicContact CD1-CG2 4.46Å; L179-T182 VanDerWaalsContact O-CG2 3.28Å; L179-T182 WeakPolarHBondContact O-CG2 3.47Å
183K93Very high90.9Very high168 Ų16859.1 Ų59.173%0.7333%0.328SS*.  trans-123.3154.9176.7-64.9-177.1-177.6178.50108.8P185K183-P185 WeakPolarHBondContact O-CD 2.91Å
184A93.8Very high90.3Very high17 Ų1762.6 Ų62.614%0.1437%0.365CS..PPolyproline II helixtrans-61125.517700000109.3D70 N73 R75 K77D70-A184 HydrophobicContact CB-CB 3.75Å; N73-A184 WeakPolarHBondContact OD1-CB 3.33Å; R75-A184 HydrophobicContact CB-CB 4.04Å; K77-A184 HydrophobicContact CB-CB 4.06Å; K77-A184 HydrophobicContact CG-CB 4.32Å
185P94.6Very high90.1Very high29 Ų2965 Ų6519%0.18838%0.378CS..PPolyproline II helixtrans-70.6168.9-178.727.2-31000111L21 K183L21-P185 HydrophobicContact CB-CG 3.72Å; K183-P185 WeakPolarHBondContact O-CD 2.91Å
186V92.4Very high90Very high114 Ų11464.9 Ų64.969%0.69138%0.375SS*.PPolyproline II helixtrans-58.8148.9172.7-64.10000110.3P188V186-P188 WeakPolarHBondContact O-CD 3.15Å
187M92.9Very high90.4Very high9 Ų964.4 Ų64.44%0.04437%0.366CS..PPolyproline II helixtrans-60.8123.6-180-176.7169.872.800109.7P24 C191 F192 Y197P24-M187 HydrophobicContact CG-CG 4.34Å; P24-M187 HydrophobicContact CG-SD 3.49Å; P24-M187 WeakPolarHBondContact CG-SD 3.46Å; M187-C191 HydrophobicContact CG-CB 3.6Å; M187-C191 HydrophobicContact SD-CB 4.15Å; M187-F192 HydrophobicContact CE-CD1 3.84Å; M187-F192 HydrophobicContact CE-CD2 3.68Å; M187-F192 HydrophobicContact CE-CE1 3.58Å; M187-F192 HydrophobicContact CE-CE2 3.42Å; M187-F192 VanDerWaalsContact CE-CE2 3.42Å; M187-F192 HydrophobicContact CE-CG 3.9Å; M187-F192 HydrophobicContact CE-CZ 3.38Å; M187-F192 HydrophobicContact CG-CE2 4.45Å; M187-Y197 HydrophobicContact CE-CD1 4.1Å; M187-Y197 HydrophobicContact CE-CD2 3.41Å; M187-Y197 VanDerWaalsContact CE-CD2 3.41Å; M187-Y197 HydrophobicContact CE-CE1 4.24Å; M187-Y197 HydrophobicContact CE-CE2 3.58Å; M187-Y197 HydrophobicContact CE-CG 3.68Å; M187-Y197 HydrophobicContact SD-CD1 4.37Å; M187-Y197 HydrophobicContact SD-CD2 4.46Å; M187-Y197 HydrophobicContact SD-CE1 4.11Å; M187-Y197 HydrophobicContact SD-CE2 4.19Å
188P92.8Very high90.9Very high28 Ų2859 Ų5918%0.18234%0.338CS..PPolyproline II helixtrans-58.7149.2178.7-25.334000111.9T20 L21 V186 S190 C191 F192T20-P188 HydrophobicContact CG2-CG 3.86Å; L21-P188 VanDerWaalsContact O-CG 3.28Å; L21-P188 WeakPolarHBondContact O-CG 3.5Å; V186-P188 WeakPolarHBondContact O-CD 3.15Å; P188-S190 PolarHBondContact O-N 2.89Å; P188-C191 VanDerWaalsContact O-CB 3.31Å; P188-C191 WeakPolarHBondContact O-CB 3.14Å; P188-C191 PolarHBondContact O-N 3.32Å; P188-F192 WeakPolarHBondContact O-CD2 3.39Å
189L90.3Very high91.3Very high76 Ų7660.9 Ų60.940%0.39834%0.342SS..G310 helixtrans-59.5-34.6177.8-68.8173.5000112.5C191 F192 A220 A230 M232L189-C191 PolarHBondContact O-N 2.88Å; L189-F192 HydrophobicContact CD2-CD2 4.48Å; L189-F192 HydrophobicContact CD2-CE2 4.36Å; L189-F192 PolarHBondContact O-N 2.88Å; L189-F192 VanDerWaalsContact O-N 3.11Å; L189-A220 HydrophobicContact CD2-CB 4.3Å; L189-A230 WeakPolarHBondContact CD1-O 3.45Å; L189-M232 HydrophobicContact CD2-CB 4Å
190S89.3Confident91.9Very high71 Ų7159.3 Ų59.350%0.49734%0.336SS..G310 helixtrans-60.6-26.7174.551.70000112.9P188 F192 L193P188-S190 PolarHBondContact O-N 2.89Å; S190-F192 VanDerWaalsContact C-N 3.33Å; S190-L193 VanDerWaalsContact O-CD2 3.27Å; S190-L193 WeakPolarHBondContact O-CD2 3.16Å
191C92.8Very high92.5Very high8 Ų850.9 Ų50.95%0.05430%0.297CS..G310 helixtrans-79.6-10.2178-68.10000113.2Q27 M187 P188 L189Q27-C191 PolarHBondContact NE2-O 3.37Å; Q27-C191 PolarHBondContact OE1-SG 3.46Å; Q27-C191 VanDerWaalsContact OE1-SG 3.36Å; M187-C191 HydrophobicContact CG-CB 3.6Å; M187-C191 HydrophobicContact SD-CB 4.15Å; P188-C191 VanDerWaalsContact O-CB 3.31Å; P188-C191 WeakPolarHBondContact O-CB 3.14Å; P188-C191 PolarHBondContact O-N 3.32Å; L189-C191 PolarHBondContact O-N 2.88Å
192F92Very high93Very high1 Ų146.8 Ų46.80%0.00428%0.275CS..THydrogen-bonded Turntrans-70.1-36.3177.9-79.2-101.4000111.8M187 P188 L189 S190 G194 N195 Y197 L218 A220 M232M187-F192 HydrophobicContact CE-CD1 3.84Å; M187-F192 HydrophobicContact CE-CD2 3.68Å; M187-F192 HydrophobicContact CE-CE1 3.58Å; M187-F192 HydrophobicContact CE-CE2 3.42Å; M187-F192 VanDerWaalsContact CE-CE2 3.42Å; M187-F192 HydrophobicContact CE-CG 3.9Å; M187-F192 HydrophobicContact CE-CZ 3.38Å; M187-F192 HydrophobicContact CG-CE2 4.45Å; P188-F192 WeakPolarHBondContact O-CD2 3.39Å; L189-F192 HydrophobicContact CD2-CD2 4.48Å; L189-F192 HydrophobicContact CD2-CE2 4.36Å; L189-F192 PolarHBondContact O-N 2.88Å; L189-F192 VanDerWaalsContact O-N 3.11Å; S190-F192 VanDerWaalsContact C-N 3.33Å; F192-G194 PolarHBondContact O-N 3.31Å; F192-G194 VanDerWaalsContact O-N 3.1Å; F192-N195 WeakPolarHBondContact O-CA 3.21Å; F192-N195 VanDerWaalsContact O-CB 3.26Å; F192-N195 WeakPolarHBondContact O-CB 3.42Å; F192-N195 PolarHBondContact O-N 3.1Å; F192-N195 PolarHBondContact O-ND2 2.84Å; F192-N195 VanDerWaalsContact O-ND2 3.07Å; F192-Y197 AromaticContact CD1-CD2 3.89Å; F192-Y197 HydrophobicContact CD1-CD2 3.89Å; F192-Y197 HydrophobicContact CD1-CE2 4.34Å; F192-Y197 HydrophobicContact CE1-CD2 4.12Å; F192-L218 HydrophobicContact CE1-CB 3.84Å; F192-L218 HydrophobicContact CZ-CB 4.14Å; F192-A220 HydrophobicContact CB-CB 3.71Å; F192-A220 HydrophobicContact CD1-CB 4.32Å; F192-A220 HydrophobicContact CD2-CB 4.25Å; F192-A220 HydrophobicContact CG-CB 3.83Å; F192-M232 HydrophobicContact CZ-CG 4.08Å; F192-M232 HydrophobicContact CZ-SD 4.14Å
193L88.5Confident93.3Very high129 Ų12946.3 Ų46.368%0.67527%0.272SS*.THydrogen-bonded Turntrans48.937179.2-57.6176.7000113.3S190 N195S190-L193 VanDerWaalsContact O-CD2 3.27Å; S190-L193 WeakPolarHBondContact O-CD2 3.16Å; L193-N195 PolarHBondContact O-N 3.34Å; L193-N195 PolarHBondContact O-ND2 3Å
194G86.8Confident93.4Very high74 Ų7439.9 Ų39.976%0.76325%0.245SC*.THydrogen-bonded Turntrans77.2-0.2-176.900000115.5F192F192-G194 PolarHBondContact O-N 3.31Å; F192-G194 VanDerWaalsContact O-N 3.1Å
195N91.4Very high93.2Very high51 Ų5142.3 Ų42.327%0.27325%0.251SS..  trans-85160.1178.7-57.6-66.7000112.5F192 L193 Y197 T290F192-N195 WeakPolarHBondContact O-CA 3.21Å; F192-N195 VanDerWaalsContact O-CB 3.26Å; F192-N195 WeakPolarHBondContact O-CB 3.42Å; F192-N195 PolarHBondContact O-N 3.1Å; F192-N195 PolarHBondContact O-ND2 2.84Å; F192-N195 VanDerWaalsContact O-ND2 3.07Å; L193-N195 PolarHBondContact O-N 3.34Å; L193-N195 PolarHBondContact O-ND2 3Å; N195-Y197 HydrophobicContact CB-CD2 4.43Å; N195-Y197 HydrophobicContact CB-CE2 3.91Å; N195-T290 HydrophobicContact CB-CG2 4.05Å
196V93.4Very high92.6Very high39 Ų3944.5 Ų44.524%0.23626%0.261CS..EExtended strand (participates in β ladder)trans-104.3136.3170.1-176.30000108.6L217 L218 A219 F235 T290 L291V196-L217 HydrophobicContact CG1-CB 3.78Å; V196-L217 HydrophobicContact CG1-CD1 4.18Å; V196-L217 HydrophobicContact CG1-CD2 4.08Å; V196-L217 HydrophobicContact CG1-CG 4.22Å; V196-L218 WeakPolarHBondContact CA-O 3.12Å; V196-A219 HydrophobicContact CG2-CB 4.21Å; V196-F235 HydrophobicContact CG1-CZ 4.17Å; V196-T290 VanDerWaalsContact O-CB 3.22Å; V196-T290 WeakPolarHBondContact O-CB 3.44Å; V196-T290 PolarHBondContact O-OG1 2.89Å; V196-L291 HydrophobicContact CG1-CD2 4.37Å; V196-L291 WeakPolarHBondContact O-CD2 3.28Å
197Y95.8Very high91.7Very high13 Ų1343.5 Ų43.55%0.05127%0.273CS..EExtended strand (participates in β ladder)trans-115.3150.7178.4-74.7-99.8000110.7Q27 M187 F192 N195 L217 L218 T290Q27-Y197 PolarHBondContact NE2-OH 3.16Å; Q27-Y197 VanDerWaalsContact NE2-OH 3.15Å; M187-Y197 HydrophobicContact CE-CD1 4.1Å; M187-Y197 HydrophobicContact CE-CD2 3.41Å; M187-Y197 VanDerWaalsContact CE-CD2 3.41Å; M187-Y197 HydrophobicContact CE-CE1 4.24Å; M187-Y197 HydrophobicContact CE-CE2 3.58Å; M187-Y197 HydrophobicContact CE-CG 3.68Å; M187-Y197 HydrophobicContact SD-CD1 4.37Å; M187-Y197 HydrophobicContact SD-CD2 4.46Å; M187-Y197 HydrophobicContact SD-CE1 4.11Å; M187-Y197 HydrophobicContact SD-CE2 4.19Å; F192-Y197 AromaticContact CD1-CD2 3.89Å; F192-Y197 HydrophobicContact CD1-CD2 3.89Å; F192-Y197 HydrophobicContact CD1-CE2 4.34Å; F192-Y197 HydrophobicContact CE1-CD2 4.12Å; N195-Y197 HydrophobicContact CB-CD2 4.43Å; N195-Y197 HydrophobicContact CB-CE2 3.91Å; Y197-L217 CarbonylContact O-C 3.48Å; Y197-L217 WeakPolarHBondContact O-CA 3.28Å; Y197-L218 PolarHBondContact N-O 2.79Å; Y197-L218 PolarHBondContact O-N 3.36Å; Y197-T290 HydrophobicContact CD1-CG2 4.28Å; Y197-T290 HydrophobicContact CE1-CG2 3.76Å; Y197-T290 HydrophobicContact CE2-CG2 4.16Å
198A95.6Very high91.1Very high5 Ų547 Ų474%0.04130%0.296CS..EExtended strand (participates in β ladder)trans-90125.4171.700000109.9V201 L217 L291A198-V201 HydrophobicContact CB-CG2 4.17Å; A198-L217 HydrophobicContact CB-CD2 4.43Å; A198-L291 HydrophobicContact CB-CB 4.21Å; A198-L291 HydrophobicContact CB-CD2 4Å
199E94.5Very high90.8Very high76 Ų7645.8 Ų45.836%0.35529%0.288SS..EExtended strand (participates in β ladder)trans-81-40.4167.7-173.7176.2-162.900110.8R216 L218 E326E199-R216 HydrophobicContact CB-CG 4.34Å; E199-R216 PolarHBondContact N-O 2.98Å; E199-R216 IonicContact OE1-CZ 3.14Å; E199-R216 IonicContact OE1-NH2 3.01Å; E199-R216 PolarHBondContact OE1-NH2 3.07Å; E199-R216 WeakPolarHBondContact OE2-CD 3.46Å; E199-R216 IonicContact OE2-CZ 3.93Å; E199-R216 IonicContact OE2-NE 3.36Å; E199-R216 PolarHBondContact OE2-NE 2.8Å; E199-R216 IonicContact OE2-NH2 3.93Å; E199-R216 PolarHBondContact OE2-NH2 2.95Å; E199-L218 HydrophobicContact CB-CD1 3.98Å; E199-L218 HydrophobicContact CB-CD2 4.19Å; E199-L218 HydrophobicContact CB-CG 3.92Å; E199-L218 HydrophobicContact CG-CD1 4.44Å; E199-E326 WeakPolarHBondContact O-CB 3.33Å
200S96.7Very high90.9Very high23 Ų2342.3 Ų42.316%0.16127%0.27CS..EExtended strand (participates in β ladder)trans-157.2152.9175.764.60000112.1R216 E326S200-R216 PolarHBondContact O-N 2.96Å; S200-E326 CarbonylContact C-O 3.56Å; S200-E326 WeakPolarHBondContact CA-O 3.39Å
201V98.2Very high91.1Very high0 Ų040.1 Ų40.10%026%0.255CS..EExtended strand (participates in β ladder)trans-127.5107.8177.5-1790000110.1A198 L213 R214 L215 L309 C325 E326 F327 K328A198-V201 HydrophobicContact CB-CG2 4.17Å; V201-L213 HydrophobicContact CG1-CB 4.27Å; V201-L213 HydrophobicContact CG1-CD1 4.34Å; V201-L213 HydrophobicContact CG1-CD2 3.98Å; V201-L213 HydrophobicContact CG1-CG 4.44Å; V201-R214 CarbonylContact C-O 3.53Å; V201-R214 WeakPolarHBondContact CA-O 3.46Å; V201-L215 HydrophobicContact CG1-CG 4.39Å; V201-L215 HydrophobicContact CG2-CD2 4.15Å; V201-L215 HydrophobicContact CG2-CG 4.13Å; V201-L309 HydrophobicContact CG1-CD2 4.3Å; V201-C325 VanDerWaalsContact CG2-SG 3.59Å; V201-E326 PolarHBondContact N-O 3.18Å; V201-F327 HydrophobicContact CB-CB 4.41Å; V201-F327 CarbonylContact O-C 3.49Å; V201-F327 WeakPolarHBondContact O-CA 3.49Å; V201-K328 PolarHBondContact O-N 3.12Å
202D98Very high91.2Very high37 Ų3739.8 Ų39.820%0.19825%0.252CS..EExtended strand (participates in β ladder)trans-86.1124.7171.9-64.4-32.8000109.6L204 R214D202-L204 PolarHBondContact O-N 3.18Å; D202-R214 HydrophobicContact CB-CB 4.31Å; D202-R214 PolarHBondContact N-O 3.39Å; D202-R214 PolarHBondContact O-N 3.07Å; D202-R214 IonicContact OD2-CZ 3.42Å; D202-R214 IonicContact OD2-NE 3.14Å; D202-R214 PolarHBondContact OD2-NE 2.98Å; D202-R214 VanDerWaalsContact OD2-NE 3.14Å; D202-R214 IonicContact OD2-NH2 2.9Å; D202-R214 PolarHBondContact OD2-NH2 3.01Å
203V96.8Very high91.5Very high4 Ų439.8 Ų39.82%0.02425%0.252CS..EExtended strand (participates in β ladder)trans-79.7112.5170.1177.20000108.8R205 P210 L213 L309 K328 I329 P330 L406V203-R205 HydrophobicContact CG1-CG 4.37Å; V203-P210 HydrophobicContact CG1-CB 4.17Å; V203-L213 HydrophobicContact CG2-CD2 3.88Å; V203-L309 HydrophobicContact CG2-CD1 3.7Å; V203-K328 PolarHBondContact N-O 2.94Å; V203-I329 HydrophobicContact CB-CB 4.5Å; V203-I329 HydrophobicContact CB-CG1 4.01Å; V203-I329 HydrophobicContact CB-CG2 4.49Å; V203-I329 HydrophobicContact CG2-CD1 4.32Å; V203-I329 HydrophobicContact CG2-CG1 3.65Å; V203-P330 WeakPolarHBondContact O-CD 3.31Å; V203-L406 HydrophobicContact CB-CD1 4.36Å; V203-L406 HydrophobicContact CG1-CD1 3.67Å; V203-L406 HydrophobicContact CG1-CD2 4.33Å; V203-L406 HydrophobicContact CG2-CD1 3.74Å
204L94.8Very high92Very high33 Ų3337.8 Ų37.817%0.17324%0.236CC..EExtended strand (participates in β ladder)trans-75.7134.5177-55.6179.5000109D202 P210 S211 G212 R214 Y240D202-L204 PolarHBondContact O-N 3.18Å; L204-P210 CarbonylContact O-C 3.56Å; L204-P210 WeakPolarHBondContact O-CA 3.48Å; L204-S211 PolarHBondContact O-N 3.43Å; L204-S211 PolarHBondContact O-OG 2.91Å; L204-G212 PolarHBondContact N-O 3.48Å; L204-R214 HydrophobicContact CD1-CB 4.14Å; L204-R214 HydrophobicContact CD2-CB 3.92Å; L204-R214 HydrophobicContact CG-CB 4.1Å; L204-Y240 HydrophobicContact CD1-CD1 4.42Å; L204-Y240 HydrophobicContact CD1-CE1 3.49Å; L204-Y240 VanDerWaalsContact CD1-CE1 3.49Å
205R89.6Confident92.5Very high68 Ų6834.3 Ų34.326%0.25720%0.2SC..EExtended strand (participates in β ladder)trans-128.7147.6178.8-60.4-169.270.5-176.80.6111.1V203 G209 P330 Q389V203-R205 HydrophobicContact CG1-CG 4.37Å; R205-G209 CarbonylContact C-O 3.55Å; R205-G209 VanDerWaalsContact CA-O 3.3Å; R205-G209 WeakPolarHBondContact CA-O 3.45Å; R205-P330 WeakPolarHBondContact CD-O 3.26Å; R205-P330 HydrophobicContact CG-CG 4.07Å; R205-P330 PolarHBondContact NH1-O 2.65Å; R205-Q389 VanDerWaalsContact CZ-OE1 3.31Å
206D82.8Confident92.8Very high76 Ų7637.1 Ų37.141%0.40621%0.207SC..EExtended strand (participates in β ladder)trans-116.6-179.4165.363.536000110.1T208 G209D206-T208 PolarHBondContact O-N 3.19Å; D206-T208 VanDerWaalsContact OD1-CA 3.29Å; D206-T208 WeakPolarHBondContact OD1-CA 3.25Å; D206-T208 WeakPolarHBondContact OD1-CB 3.08Å; D206-T208 PolarHBondContact OD1-N 3.21Å; D206-T208 PolarHBondContact OD1-OG1 3.09Å; D206-G209 PolarHBondContact N-O 3.41Å; D206-G209 PolarHBondContact O-N 3.33Å; D206-G209 PolarHBondContact OD1-N 2.99Å
207G73.7Confident92.9Very high92 Ų9235.3 Ų35.395%0.94820%0.196SC*.THydrogen-bonded Turntrans-60.5-11.6179.300000114.7
208T79.1Confident92.9Very high83 Ų8335.2 Ų35.251%0.50920%0.196SC..THydrogen-bonded Turntrans-105.5-14.6-179.6780000113.6D206 R390D206-T208 PolarHBondContact O-N 3.19Å; D206-T208 VanDerWaalsContact OD1-CA 3.29Å; D206-T208 WeakPolarHBondContact OD1-CA 3.25Å; D206-T208 WeakPolarHBondContact OD1-CB 3.08Å; D206-T208 PolarHBondContact OD1-N 3.21Å; D206-T208 PolarHBondContact OD1-OG1 3.09Å; T208-R390 WeakPolarHBondContact O-CD 3.24Å; T208-R390 VanDerWaalsContact O-CZ 3.24Å; T208-R390 PolarHBondContact O-NE 2.9Å; T208-R390 PolarHBondContact O-NH1 3.17Å
209G86.4Confident92.6Very high3 Ų335.8 Ų35.83%0.03120%0.201CC..EExtended strand (participates in β ladder)trans146.6-162.5178.500000113.6R205 D206R205-G209 CarbonylContact C-O 3.55Å; R205-G209 VanDerWaalsContact CA-O 3.3Å; R205-G209 WeakPolarHBondContact CA-O 3.45Å; D206-G209 PolarHBondContact N-O 3.41Å; D206-G209 PolarHBondContact O-N 3.33Å; D206-G209 PolarHBondContact OD1-N 2.99Å
210P92.5Very high92.3Very high2 Ų233.5 Ų33.51%0.01320%0.195CC..EExtended strand (participates in β ladder)trans-60.4134.9171-19.632.7000111.1V203 L204 F241 M391 L406V203-P210 HydrophobicContact CG1-CB 4.17Å; L204-P210 CarbonylContact O-C 3.56Å; L204-P210 WeakPolarHBondContact O-CA 3.48Å; P210-F241 HydrophobicContact CB-CE2 4.13Å; P210-F241 VanDerWaalsContact O-CE2 3.26Å; P210-F241 WeakPolarHBondContact O-CE2 3.33Å; P210-M391 HydrophobicContact CG-CG 3.76Å; P210-M391 HydrophobicContact CG-SD 4.04Å; P210-L406 HydrophobicContact CB-CB 4.42Å; P210-L406 HydrophobicContact CG-CD2 4.45Å
211S93.9Very high90.8Very high26 Ų2632.9 Ų32.918%0.18219%0.192CC..EExtended strand (participates in β ladder)trans-113.5-22.9-179.762.20000113.2L204 F241L204-S211 PolarHBondContact O-N 3.43Å; L204-S211 PolarHBondContact O-OG 2.91Å; S211-F241 WeakPolarHBondContact O-CD2 3.39Å; S211-F241 PolarHBondContact O-N 2.93Å; S211-F241 VanDerWaalsContact O-N 3.16Å
212G95.6Very high88.8Confident0 Ų038.6 Ų38.60%023%0.23CC..EExtended strand (participates in β ladder)trans173.1-168.7179.800000113.1L204 V239L204-G212 PolarHBondContact N-O 3.48Å; G212-V239 CarbonylContact C-O 3.57Å; G212-V239 VanDerWaalsContact CA-O 3.23Å; G212-V239 WeakPolarHBondContact CA-O 3.39Å
213L97.7Very high86.6Confident1 Ų138.7 Ų38.71%0.00524%0.241CC..EExtended strand (participates in β ladder)trans-120.3140.7177.2-58.2-177.9000109.6V201 V203 L215 S238 V239 V293 F307 L309 L406V201-L213 HydrophobicContact CG1-CB 4.27Å; V201-L213 HydrophobicContact CG1-CD1 4.34Å; V201-L213 HydrophobicContact CG1-CD2 3.98Å; V201-L213 HydrophobicContact CG1-CG 4.44Å; V203-L213 HydrophobicContact CG2-CD2 3.88Å; L213-L215 HydrophobicContact CB-CD1 3.76Å; L213-S238 CarbonylContact O-C 3.45Å; L213-S238 WeakPolarHBondContact O-CA 3.47Å; L213-V239 PolarHBondContact N-O 3.18Å; L213-V239 PolarHBondContact O-N 2.77Å; L213-V293 HydrophobicContact CD1-CG1 3.92Å; L213-F307 HydrophobicContact CD1-CB 4.04Å; L213-F307 HydrophobicContact CD1-CD1 3.42Å; L213-F307 VanDerWaalsContact CD1-CD1 3.42Å; L213-F307 HydrophobicContact CD1-CD2 4.41Å; L213-F307 HydrophobicContact CD1-CE1 3.89Å; L213-F307 HydrophobicContact CD1-CG 3.71Å; L213-F307 HydrophobicContact CG-CB 4.49Å; L213-F307 HydrophobicContact CG-CD1 3.94Å; L213-F307 HydrophobicContact CG-CD2 4.14Å; L213-F307 HydrophobicContact CG-CE1 4.13Å; L213-F307 HydrophobicContact CG-CE2 4.33Å; L213-F307 HydrophobicContact CG-CG 3.94Å; L213-F307 HydrophobicContact CG-CZ 4.31Å; L213-L309 HydrophobicContact CD1-CD2 3.94Å; L213-L309 HydrophobicContact CD2-CD1 4.48Å; L213-L309 HydrophobicContact CD2-CD2 4.17Å; L213-L406 HydrophobicContact CD2-CD1 3.64Å
214R98.2Very high84.1Confident88 Ų8845.6 Ų45.633%0.33229%0.285SS..EExtended strand (participates in β ladder)trans-115.1118.1163.8171.3176.558.1-177.34.2108.5V201 D202 L204 E236 R237V201-R214 CarbonylContact C-O 3.53Å; V201-R214 WeakPolarHBondContact CA-O 3.46Å; D202-R214 HydrophobicContact CB-CB 4.31Å; D202-R214 PolarHBondContact N-O 3.39Å; D202-R214 PolarHBondContact O-N 3.07Å; D202-R214 IonicContact OD2-CZ 3.42Å; D202-R214 IonicContact OD2-NE 3.14Å; D202-R214 PolarHBondContact OD2-NE 2.98Å; D202-R214 VanDerWaalsContact OD2-NE 3.14Å; D202-R214 IonicContact OD2-NH2 2.9Å; D202-R214 PolarHBondContact OD2-NH2 3.01Å; L204-R214 HydrophobicContact CD1-CB 4.14Å; L204-R214 HydrophobicContact CD2-CB 3.92Å; L204-R214 HydrophobicContact CG-CB 4.1Å; R214-E236 WeakPolarHBondContact CD-OE1 3.36Å; R214-E236 HydrophobicContact CG-CG 3.66Å; R214-R237 CarbonylContact C-O 3.55Å; R214-R237 WeakPolarHBondContact CA-O 3.43Å
215L98.3Very high81.7Confident1 Ų146.5 Ų46.51%0.00530%0.303CS..EExtended strand (participates in β ladder)trans-108.5127.4-175.2-58.189.3000109.3V201 L213 L217 E236 R237 L252 L291V201-L215 HydrophobicContact CG1-CG 4.39Å; V201-L215 HydrophobicContact CG2-CD2 4.15Å; V201-L215 HydrophobicContact CG2-CG 4.13Å; L213-L215 HydrophobicContact CB-CD1 3.76Å; L215-L217 HydrophobicContact CB-CD2 3.76Å; L215-L217 HydrophobicContact CB-CG 4.01Å; L215-L217 HydrophobicContact CD2-CD2 4.2Å; L215-E236 WeakPolarHBondContact O-CA 3.48Å; L215-R237 PolarHBondContact N-O 3.28Å; L215-R237 PolarHBondContact O-N 2.93Å; L215-L252 HydrophobicContact CD1-CD2 4.16Å; L215-L252 HydrophobicContact CD2-CD2 4.26Å; L215-L291 HydrophobicContact CD2-CD1 4.13Å
216R97.5Very high79.8Confident110 Ų11049 Ų4942%0.41533%0.326SS..EExtended strand (participates in β ladder)trans-91.9112.1165.8-174.4169.5162.5178-15.1107.7E199 S200 V234E199-R216 HydrophobicContact CB-CG 4.34Å; E199-R216 PolarHBondContact N-O 2.98Å; E199-R216 IonicContact OE1-CZ 3.14Å; E199-R216 IonicContact OE1-NH2 3.01Å; E199-R216 PolarHBondContact OE1-NH2 3.07Å; E199-R216 WeakPolarHBondContact OE2-CD 3.46Å; E199-R216 IonicContact OE2-CZ 3.93Å; E199-R216 IonicContact OE2-NE 3.36Å; E199-R216 PolarHBondContact OE2-NE 2.8Å; E199-R216 IonicContact OE2-NH2 3.93Å; E199-R216 PolarHBondContact OE2-NH2 2.95Å; S200-R216 PolarHBondContact O-N 2.96Å; R216-V234 HydrophobicContact CG-CG1 3.81Å
217L96.1Very high78.3Confident1 Ų153.5 Ų53.51%0.00535%0.349CS..EExtended strand (participates in β ladder)trans-107.9143.7-167.7-61.8176.2000111.3V196 Y197 A198 L215 V234 F235 R237 L252 L291V196-L217 HydrophobicContact CG1-CB 3.78Å; V196-L217 HydrophobicContact CG1-CD1 4.18Å; V196-L217 HydrophobicContact CG1-CD2 4.08Å; V196-L217 HydrophobicContact CG1-CG 4.22Å; Y197-L217 CarbonylContact O-C 3.48Å; Y197-L217 WeakPolarHBondContact O-CA 3.28Å; A198-L217 HydrophobicContact CB-CD2 4.43Å; L215-L217 HydrophobicContact CB-CD2 3.76Å; L215-L217 HydrophobicContact CB-CG 4.01Å; L215-L217 HydrophobicContact CD2-CD2 4.2Å; L217-V234 WeakPolarHBondContact O-CA 3.41Å; L217-F235 HydrophobicContact CB-CD2 4.1Å; L217-F235 HydrophobicContact CB-CE1 4.26Å; L217-F235 HydrophobicContact CB-CE2 3.72Å; L217-F235 HydrophobicContact CB-CZ 3.8Å; L217-F235 HydrophobicContact CD1-CD2 4.25Å; L217-F235 HydrophobicContact CD1-CE2 3.58Å; L217-F235 HydrophobicContact CD1-CZ 4.21Å; L217-F235 HydrophobicContact CG-CE2 4.27Å; L217-F235 PolarHBondContact N-O 3.13Å; L217-F235 PolarHBondContact O-N 3.34Å; L217-R237 HydrophobicContact CD1-CB 4Å; L217-R237 HydrophobicContact CD1-CG 3.88Å; L217-L252 HydrophobicContact CD1-CD2 3.96Å; L217-L291 HydrophobicContact CD2-CD1 4.37Å; L217-L291 HydrophobicContact CD2-CD2 3.62Å
218L94.1Very high77.3Confident11 Ų1153.6 Ų53.66%0.05834%0.34CS..EExtended strand (participates in β ladder)trans-114129.3176-55.1177.1000108.8F192 V196 Y197 E199 M232 R233 V234F192-L218 HydrophobicContact CE1-CB 3.84Å; F192-L218 HydrophobicContact CZ-CB 4.14Å; V196-L218 WeakPolarHBondContact CA-O 3.12Å; Y197-L218 PolarHBondContact N-O 2.79Å; Y197-L218 PolarHBondContact O-N 3.36Å; E199-L218 HydrophobicContact CB-CD1 3.98Å; E199-L218 HydrophobicContact CB-CD2 4.19Å; E199-L218 HydrophobicContact CB-CG 3.92Å; E199-L218 HydrophobicContact CG-CD1 4.44Å; L218-M232 HydrophobicContact CD1-SD 4.48Å; L218-M232 HydrophobicContact CD2-CE 4.49Å; L218-M232 HydrophobicContact CD2-SD 4.2Å; L218-R233 WeakPolarHBondContact CA-O 3.46Å; L218-V234 HydrophobicContact CD2-CB 4.26Å; L218-V234 HydrophobicContact CD2-CG1 4.07Å; L218-V234 HydrophobicContact CD2-CG2 3.59Å
219A91.1Very high76.2Confident17 Ų1755.3 Ų55.314%0.1435%0.346CS..EExtended strand (participates in β ladder)trans-136.9146.7170.500000110.6V196 G221 R233 F235V196-A219 HydrophobicContact CG2-CB 4.21Å; A219-G221 PolarHBondContact O-N 2.95Å; A219-R233 PolarHBondContact N-O 2.88Å; A219-R233 PolarHBondContact O-N 2.97Å; A219-F235 HydrophobicContact CB-CE1 3.87Å; A219-F235 HydrophobicContact CB-CZ 4.41Å
220A86.8Confident75.3Confident27 Ų2756.4 Ų56.422%0.22336%0.355CS..EExtended strand (participates in β ladder)trans-69.5116.7163.900000108L189 F192 C222L189-A220 HydrophobicContact CD2-CB 4.3Å; F192-A220 HydrophobicContact CB-CB 3.71Å; F192-A220 HydrophobicContact CD1-CB 4.32Å; F192-A220 HydrophobicContact CD2-CB 4.25Å; F192-A220 HydrophobicContact CG-CB 3.83Å; A220-C222 PolarHBondContact O-N 2.82Å; A220-C222 VanDerWaalsContact O-N 3.14Å
221G66.6Low74.8Confident10 Ų1063 Ų6310%0.10338%0.384CS..  trans-67.5111.7-179.800000110.8A219 G223 K231A219-G221 PolarHBondContact O-N 2.95Å; G221-G223 PolarHBondContact O-N 2.75Å; G221-K231 WeakPolarHBondContact CA-O 3.42Å; G221-K231 PolarHBondContact N-O 3.22Å
222C55Low74.4Confident120 Ų12066.1 Ų66.181%0.81140%0.396SS*.  trans-82.892.6162.9-65.10000108.1A220A220-C222 PolarHBondContact O-N 2.82Å; A220-C222 VanDerWaalsContact O-N 3.14Å
223G51.7Low74.1Confident40 Ų4073.6 Ų73.641%0.41243%0.425SS..  trans-68.3150.715900000109.6G221 G225G221-G223 PolarHBondContact O-N 2.75Å; G223-G225 VanDerWaalsContact C-N 3.3Å; G223-G225 PolarHBondContact O-N 3Å
224P44.7Very low73.8Confident148 Ų14876.8 Ų76.896%0.96144%0.444SS*.SBendtrans-67.392.9168.127.1-29.7000108.6
225G45.5Very low73.6Confident52 Ų5275.6 Ų75.654%0.53644%0.441SS..SBendtrans138.5110.8176.800000112.6G223G223-G225 VanDerWaalsContact C-N 3.3Å; G223-G225 PolarHBondContact O-N 3Å
226V48.1Very low73.6Confident122 Ų12280.4 Ų80.474%0.73946%0.464SS*.  trans51.9119.4163.5-161.30000116.4A228 D229V226-A228 HydrophobicContact CG1-CB 3.74Å; V226-A228 PolarHBondContact O-N 3.27Å; V226-D229 PolarHBondContact O-N 3.2Å
227L52.3Low73.5Confident170 Ų17079.9 Ų79.989%0.8946%0.462SS*.G310 helixtrans-47.1-18.1171.9-83.7155.2000115.2D229 A230L227-D229 VanDerWaalsContact C-N 3.31Å; L227-D229 PolarHBondContact O-N 2.81Å; L227-A230 WeakPolarHBondContact O-CB 3.45Å; L227-A230 PolarHBondContact O-N 3.11Å
228A52.6Low73.6Confident94 Ų9481.2 Ų81.278%0.77747%0.471SS*.G310 helixtrans-68.4-21.4-178.400000114.5V226V226-A228 HydrophobicContact CG1-CB 3.74Å; V226-A228 PolarHBondContact O-N 3.27Å
229D55.4Low73.8Confident118 Ų11880.7 Ų80.763%0.63147%0.469SS*.G310 helixtrans-113.118.8179.4-143.62000112.7V226 L227 K231V226-D229 PolarHBondContact O-N 3.2Å; L227-D229 VanDerWaalsContact C-N 3.31Å; L227-D229 PolarHBondContact O-N 2.81Å; D229-K231 PolarHBondContact O-N 3.49Å; D229-K231 VanDerWaalsContact O-N 3.17Å; D229-K231 IonicContact OD1-NZ 3.39Å
230A67.8Low74Confident26 Ų2682.6 Ų82.622%0.21547%0.473CS..  trans-63.2117.6174.900000109.4L189 L227L189-A230 WeakPolarHBondContact CD1-O 3.45Å; L227-A230 WeakPolarHBondContact O-CB 3.45Å; L227-A230 PolarHBondContact O-N 3.11Å
231K81.4Confident74.5Confident141 Ų14181.4 Ų81.461%0.61346%0.462SS*.  trans-112.6142.4174.4-68.6177.3-174.2170.80109.4G221 D229 R233G221-K231 WeakPolarHBondContact CA-O 3.42Å; G221-K231 PolarHBondContact N-O 3.22Å; D229-K231 PolarHBondContact O-N 3.49Å; D229-K231 VanDerWaalsContact O-N 3.17Å; D229-K231 IonicContact OD1-NZ 3.39Å; K231-R233 PolarHBondContact O-N 2.81Å
232M86.5Confident75.8Confident92 Ų9281.2 Ų81.245%0.45346%0.46SS..EExtended strand (participates in β ladder)trans-62.4126.8171-173.6-179.370.300108.6L189 F192 L218 V234L189-M232 HydrophobicContact CD2-CB 4Å; F192-M232 HydrophobicContact CZ-CG 4.08Å; F192-M232 HydrophobicContact CZ-SD 4.14Å; L218-M232 HydrophobicContact CD1-SD 4.48Å; L218-M232 HydrophobicContact CD2-CE 4.49Å; L218-M232 HydrophobicContact CD2-SD 4.2Å; M232-V234 HydrophobicContact CE-CG2 4.32Å
233R88.9Confident77.8Confident157 Ų15777 Ų7759%0.59243%0.43SS*.EExtended strand (participates in β ladder)trans-107.9137.6174-64.7-164.9-178.9-165.42.1109.6L218 A219 K231L218-R233 WeakPolarHBondContact CA-O 3.46Å; A219-R233 PolarHBondContact N-O 2.88Å; A219-R233 PolarHBondContact O-N 2.97Å; K231-R233 PolarHBondContact O-N 2.81Å
234V92.2Very high80Confident68 Ų6876.4 Ų76.441%0.41242%0.419SS..EExtended strand (participates in β ladder)trans-112.6130.6174.8-170.20000107.9R216 L217 L218 M232R216-V234 HydrophobicContact CG-CG1 3.81Å; L217-V234 WeakPolarHBondContact O-CA 3.41Å; L218-V234 HydrophobicContact CD2-CB 4.26Å; L218-V234 HydrophobicContact CD2-CG1 4.07Å; L218-V234 HydrophobicContact CD2-CG2 3.59Å; M232-V234 HydrophobicContact CE-CG2 4.32Å
235F93.6Very high82.4Confident62 Ų6270.2 Ų70.227%0.27238%0.379SS..EExtended strand (participates in β ladder)trans-149.7156.8177.955.9-84.2000110.8V196 L217 A219 R237V196-F235 HydrophobicContact CG1-CZ 4.17Å; L217-F235 HydrophobicContact CB-CD2 4.1Å; L217-F235 HydrophobicContact CB-CE1 4.26Å; L217-F235 HydrophobicContact CB-CE2 3.72Å; L217-F235 HydrophobicContact CB-CZ 3.8Å; L217-F235 HydrophobicContact CD1-CD2 4.25Å; L217-F235 HydrophobicContact CD1-CE2 3.58Å; L217-F235 HydrophobicContact CD1-CZ 4.21Å; L217-F235 HydrophobicContact CG-CE2 4.27Å; L217-F235 PolarHBondContact N-O 3.13Å; L217-F235 PolarHBondContact O-N 3.34Å; A219-F235 HydrophobicContact CB-CE1 3.87Å; A219-F235 HydrophobicContact CB-CZ 4.41Å; F235-R237 HydrophobicContact CD2-CG 3.92Å; F235-R237 HydrophobicContact CE2-CG 4.09Å
236E96.9Very high84.8Confident103 Ų10373.7 Ų73.748%0.48138%0.381SS..EExtended strand (participates in β ladder)trans-108.9137.9-177.5-168.1176.7101.900111R214 L215R214-E236 WeakPolarHBondContact CD-OE1 3.36Å; R214-E236 HydrophobicContact CG-CG 3.66Å; L215-E236 WeakPolarHBondContact O-CA 3.48Å
237R97.3Very high87.2Confident99 Ų9971.3 Ų71.337%0.37436%0.364SS..EExtended strand (participates in β ladder)trans-136.7150.1177.2-66.7-69.2180-99.37.5110.1R214 L215 L217 F235 M251 L252R214-R237 CarbonylContact C-O 3.55Å; R214-R237 WeakPolarHBondContact CA-O 3.43Å; L215-R237 PolarHBondContact N-O 3.28Å; L215-R237 PolarHBondContact O-N 2.93Å; L217-R237 HydrophobicContact CD1-CB 4Å; L217-R237 HydrophobicContact CD1-CG 3.88Å; F235-R237 HydrophobicContact CD2-CG 3.92Å; F235-R237 HydrophobicContact CE2-CG 4.09Å; R237-M251 HydrophobicContact CB-CB 4.47Å; R237-M251 WeakPolarHBondContact CG-O 3.3Å; R237-L252 HydrophobicContact CB-CD2 4.31Å
238S97.6Very high89.3Confident29 Ų2963.2 Ų63.220%0.20332%0.322CS..EExtended strand (participates in β ladder)trans-127.8141177.5-57.40000110.6L213L213-S238 CarbonylContact O-C 3.45Å; L213-S238 WeakPolarHBondContact O-CA 3.47Å
239V97.1Very high91.4Very high0 Ų062 Ų620%030%0.302CS..EExtended strand (participates in β ladder)trans-131.5132.6177-179.60000108.2G212 L213 D243 V248 M251 L252 I295 V304 F307G212-V239 CarbonylContact C-O 3.57Å; G212-V239 VanDerWaalsContact CA-O 3.23Å; G212-V239 WeakPolarHBondContact CA-O 3.39Å; L213-V239 PolarHBondContact N-O 3.18Å; L213-V239 PolarHBondContact O-N 2.77Å; V239-D243 WeakPolarHBondContact CA-OD2 3.26Å; V239-V248 HydrophobicContact CG1-CG2 3.68Å; V239-M251 HydrophobicContact CG2-CB 4.23Å; V239-L252 HydrophobicContact CG2-CD1 3.91Å; V239-L252 HydrophobicContact CG2-CD2 4.17Å; V239-L252 HydrophobicContact CG2-CG 3.92Å; V239-I295 HydrophobicContact CG1-CD1 4.5Å; V239-V304 HydrophobicContact CG1-CG2 4.39Å; V239-F307 HydrophobicContact CB-CE1 4.39Å; V239-F307 HydrophobicContact CB-CZ 4.47Å; V239-F307 HydrophobicContact CG1-CE1 3.86Å; V239-F307 HydrophobicContact CG1-CZ 3.94Å
240Y96.8Very high93.3Very high57 Ų5760 Ų6022%0.22430%0.298CS..EExtended strand (participates in β ladder)trans-118.1161.5-173.2-60.7-85.6000112.1L204 G242 D243L204-Y240 HydrophobicContact CD1-CD1 4.42Å; L204-Y240 HydrophobicContact CD1-CE1 3.49Å; L204-Y240 VanDerWaalsContact CD1-CE1 3.49Å; Y240-G242 PolarHBondContact O-N 3.1Å; Y240-D243 PolarHBondContact N-OD2 3.43Å; Y240-D243 WeakPolarHBondContact O-CB 3.08Å; Y240-D243 PolarHBondContact O-N 3.28Å
241F96Very high94.6Very high2 Ų262.3 Ų62.31%0.00931%0.305CS..THydrogen-bonded Turntrans-62132166.5-67-67.5000110.3P210 S211 V304 F307 L406 P409 R411P210-F241 HydrophobicContact CB-CE2 4.13Å; P210-F241 VanDerWaalsContact O-CE2 3.26Å; P210-F241 WeakPolarHBondContact O-CE2 3.33Å; S211-F241 WeakPolarHBondContact O-CD2 3.39Å; S211-F241 PolarHBondContact O-N 2.93Å; S211-F241 VanDerWaalsContact O-N 3.16Å; F241-V304 HydrophobicContact CD1-CG1 4.24Å; F241-F307 HydrophobicContact CD1-CD2 4.2Å; F241-F307 AromaticContact CD1-CE2 3.81Å; F241-F307 HydrophobicContact CD1-CE2 3.81Å; F241-F307 HydrophobicContact CD2-CE2 4.29Å; F241-F307 AromaticContact CE1-CD2 3.48Å; F241-F307 HydrophobicContact CE1-CD2 3.48Å; F241-F307 VanDerWaalsContact CE1-CD2 3.48Å; F241-F307 AromaticContact CE1-CE2 3.56Å; F241-F307 HydrophobicContact CE1-CE2 3.56Å; F241-F307 HydrophobicContact CE2-CD2 4.18Å; F241-F307 HydrophobicContact CE2-CE2 4.07Å; F241-F307 HydrophobicContact CG-CE2 4.16Å; F241-F307 AromaticContact CZ-CD2 3.48Å; F241-F307 HydrophobicContact CZ-CD2 3.48Å; F241-F307 VanDerWaalsContact CZ-CD2 3.48Å; F241-F307 AromaticContact CZ-CE2 3.72Å; F241-F307 HydrophobicContact CZ-CE2 3.72Å; F241-L406 HydrophobicContact CZ-CB 4.03Å; F241-P409 WeakPolarHBondContact CB-O 3.41Å; F241-R411 PolarHBondContact O-N 3.37Å; F241-R411 VanDerWaalsContact O-N 3.14Å
242G95.1Very high95.3Very high5 Ų556 Ų565%0.05228%0.278CS..THydrogen-bonded Turntrans93-7.5-176.800000115.6Y240 K303 V304Y240-G242 PolarHBondContact O-N 3.1Å; G242-K303 VanDerWaalsContact O-CD 3.24Å; G242-K303 WeakPolarHBondContact O-CD 3.36Å; G242-K303 VanDerWaalsContact O-CG 3.27Å; G242-K303 WeakPolarHBondContact O-CG 3.35Å; G242-V304 PolarHBondContact N-O 2.9Å
243D96.8Very high95.6Very high33 Ų3353.2 Ų53.218%0.17627%0.273CS..  trans-62.6144.2173.6-74.8-4.7000110.4V239 Y240 D247 V248 K303 V304V239-D243 WeakPolarHBondContact CA-OD2 3.26Å; Y240-D243 PolarHBondContact N-OD2 3.43Å; Y240-D243 WeakPolarHBondContact O-CB 3.08Å; Y240-D243 PolarHBondContact O-N 3.28Å; D243-D247 HydrophobicContact CB-CB 4.13Å; D243-V248 HydrophobicContact CB-CG2 4.3Å; D243-K303 CarbonylContact O-C 3.59Å; D243-K303 VanDerWaalsContact O-CA 3.26Å; D243-K303 WeakPolarHBondContact O-CA 3.3Å; D243-V304 HydrophobicContact CB-CG2 4.19Å; D243-V304 WeakPolarHBondContact O-CG2 3.3Å; D243-V304 PolarHBondContact O-N 2.79Å
244S96.7Very high95.9Very high26 Ų2650.4 Ų50.418%0.18228%0.277CS..BIsolated β-bridgetrans-75.6163.717770.50000111.5Q246 D247 V248S244-Q246 PolarHBondContact O-N 2.76Å; S244-Q246 PolarHBondContact OG-N 2.81Å; S244-Q246 PolarHBondContact OG-OE1 3.01Å; S244-D247 WeakPolarHBondContact CB-OD2 3.43Å; S244-D247 PolarHBondContact N-OD2 2.99Å; S244-D247 PolarHBondContact O-N 2.84Å; S244-D247 PolarHBondContact OG-N 3.5Å; S244-D247 VanDerWaalsContact OG-N 3.15Å; S244-D247 PolarHBondContact OG-OD2 2.88Å; S244-V248 WeakPolarHBondContact O-CG2 3.21Å; S244-V248 PolarHBondContact O-N 3.19Å; S244-V248 VanDerWaalsContact O-N 3.08Å
245C95.6Very high96.1Very high19 Ų1948.3 Ų48.313%0.12827%0.265CS..Hα-helixtrans-59.5-32.7173.5690000112.9V248 L249 F286 F297 H302C245-V248 PolarHBondContact O-N 3.15Å; C245-L249 WeakPolarHBondContact O-CB 3.26Å; C245-L249 VanDerWaalsContact O-CG 3.22Å; C245-L249 WeakPolarHBondContact O-CG 3.3Å; C245-L249 PolarHBondContact O-N 3.41Å; C245-F286 HydrophobicContact CB-CE2 4.17Å; C245-F286 HydrophobicContact CB-CZ 4.12Å; C245-F297 HydrophobicContact CB-CD1 4.15Å; C245-F297 HydrophobicContact CB-CE1 3.89Å; C245-F297 HydrophobicContact CB-CZ 4.31Å; C245-H302 PolarHBondContact N-O 2.85Å
246Q96.6Very high96.2Very high124 Ų12448.8 Ų48.858%0.57927%0.268SS*.Hα-helixtrans-67.2-42.4175.9-65.482.2-6.600111.5S244 V248 L249 S250S244-Q246 PolarHBondContact O-N 2.76Å; S244-Q246 PolarHBondContact OG-N 2.81Å; S244-Q246 PolarHBondContact OG-OE1 3.01Å; Q246-V248 VanDerWaalsContact C-N 3.34Å; Q246-V248 PolarHBondContact O-N 2.79Å; Q246-L249 PolarHBondContact O-N 2.83Å; Q246-S250 WeakPolarHBondContact O-CB 3.41Å; Q246-S250 PolarHBondContact O-N 2.86Å
247D97.2Very high96.3Very high73 Ų7349.3 Ų49.339%0.3927%0.268SS..Hα-helixtrans-60.3-48176.1-61.1-45.2000110D243 S244 L249 S250 M251D243-D247 HydrophobicContact CB-CB 4.13Å; S244-D247 WeakPolarHBondContact CB-OD2 3.43Å; S244-D247 PolarHBondContact N-OD2 2.99Å; S244-D247 PolarHBondContact O-N 2.84Å; S244-D247 PolarHBondContact OG-N 3.5Å; S244-D247 VanDerWaalsContact OG-N 3.15Å; S244-D247 PolarHBondContact OG-OD2 2.88Å; D247-L249 PolarHBondContact O-N 3.17Å; D247-S250 PolarHBondContact O-N 3.17Å; D247-S250 PolarHBondContact O-OG 3.44Å; D247-M251 VanDerWaalsContact O-CG 3.3Å; D247-M251 WeakPolarHBondContact O-CG 3.3Å; D247-M251 PolarHBondContact O-N 3.26Å
248V97.4Very high96.2Very high0 Ų047.3 Ų47.30%027%0.267CS..Hα-helixtrans-60.6-45.5178.1178.10000111.8V239 D243 S244 C245 Q246 S250 M251 L252 F286 Y288 I295 F297 V304V239-V248 HydrophobicContact CG1-CG2 3.68Å; D243-V248 HydrophobicContact CB-CG2 4.3Å; S244-V248 WeakPolarHBondContact O-CG2 3.21Å; S244-V248 PolarHBondContact O-N 3.19Å; S244-V248 VanDerWaalsContact O-N 3.08Å; C245-V248 PolarHBondContact O-N 3.15Å; Q246-V248 VanDerWaalsContact C-N 3.34Å; Q246-V248 PolarHBondContact O-N 2.79Å; V248-S250 VanDerWaalsContact C-N 3.32Å; V248-S250 PolarHBondContact O-N 3.19Å; V248-M251 PolarHBondContact O-N 2.94Å; V248-L252 HydrophobicContact CG1-CD1 4.17Å; V248-L252 PolarHBondContact O-N 3.4Å; V248-F286 HydrophobicContact CG1-CD2 4.42Å; V248-Y288 HydrophobicContact CG1-CE2 4.3Å; V248-I295 HydrophobicContact CG1-CD1 3.68Å; V248-F297 HydrophobicContact CB-CE1 4.43Å; V248-F297 HydrophobicContact CB-CZ 3.95Å; V248-F297 HydrophobicContact CG1-CZ 4.1Å; V248-F297 HydrophobicContact CG2-CE1 3.9Å; V248-F297 HydrophobicContact CG2-CZ 3.74Å; V248-V304 HydrophobicContact CG2-CG2 3.62Å
249L96.6Very high96Very high67 Ų6750.6 Ų50.635%0.35128%0.278SS..Hα-helixtrans-62-39.2176.9-73.2169.5000112C245 Q246 D247 M251 G253 F286C245-L249 WeakPolarHBondContact O-CB 3.26Å; C245-L249 VanDerWaalsContact O-CG 3.22Å; C245-L249 WeakPolarHBondContact O-CG 3.3Å; C245-L249 PolarHBondContact O-N 3.41Å; Q246-L249 PolarHBondContact O-N 2.83Å; D247-L249 PolarHBondContact O-N 3.17Å; L249-M251 VanDerWaalsContact C-N 3.29Å; L249-M251 PolarHBondContact O-N 3.23Å; L249-G253 WeakPolarHBondContact O-CA 3.12Å; L249-G253 PolarHBondContact O-N 3.3Å; L249-F286 HydrophobicContact CD1-CE2 4.35Å; L249-F286 HydrophobicContact CD2-CE2 3.95Å; L249-F286 HydrophobicContact CG-CE2 3.92Å
250S95.5Very high95.7Very high78 Ų7857.6 Ų57.655%0.54531%0.305SS..Hα-helixtrans-67.8-30.717877.50000112.7Q246 D247 V248Q246-S250 WeakPolarHBondContact O-CB 3.41Å; Q246-S250 PolarHBondContact O-N 2.86Å; D247-S250 PolarHBondContact O-N 3.17Å; D247-S250 PolarHBondContact O-OG 3.44Å; V248-S250 VanDerWaalsContact C-N 3.32Å; V248-S250 PolarHBondContact O-N 3.19Å
251M95.3Very high95.2Very high73 Ų7357.2 Ų57.236%0.3631%0.305SS..Hα-helixtrans-86.5-42.8-178.3-67.1-61.6135.200112.8R237 V239 D247 V248 L249R237-M251 HydrophobicContact CB-CB 4.47Å; R237-M251 WeakPolarHBondContact CG-O 3.3Å; V239-M251 HydrophobicContact CG2-CB 4.23Å; D247-M251 VanDerWaalsContact O-CG 3.3Å; D247-M251 WeakPolarHBondContact O-CG 3.3Å; D247-M251 PolarHBondContact O-N 3.26Å; V248-M251 PolarHBondContact O-N 2.94Å; L249-M251 VanDerWaalsContact C-N 3.29Å; L249-M251 PolarHBondContact O-N 3.23Å
252L95.4Very high94.1Very high10 Ų1061.3 Ų61.35%0.05233%0.333CS..Hα-helixtrans-110.6-11.6-170.7-56.3-173.7000114.1L215 L217 R237 V239 V248 Y288 L291 I295L215-L252 HydrophobicContact CD1-CD2 4.16Å; L215-L252 HydrophobicContact CD2-CD2 4.26Å; L217-L252 HydrophobicContact CD1-CD2 3.96Å; R237-L252 HydrophobicContact CB-CD2 4.31Å; V239-L252 HydrophobicContact CG2-CD1 3.91Å; V239-L252 HydrophobicContact CG2-CD2 4.17Å; V239-L252 HydrophobicContact CG2-CG 3.92Å; V248-L252 HydrophobicContact CG1-CD1 4.17Å; V248-L252 PolarHBondContact O-N 3.4Å; L252-Y288 HydrophobicContact CB-CE1 3.88Å; L252-Y288 HydrophobicContact CD1-CE2 4.25Å; L252-L291 HydrophobicContact CB-CD1 4.46Å; L252-L291 HydrophobicContact CD1-CD1 4.26Å; L252-L291 HydrophobicContact CD2-CD1 4.48Å; L252-I295 HydrophobicContact CD1-CD1 3.74Å
253G93.8Very high93Very high33 Ų3366.8 Ų66.834%0.3436%0.358SS..  trans79.7-169.8-170.200000113L249 Y288L249-G253 WeakPolarHBondContact O-CA 3.12Å; L249-G253 PolarHBondContact O-N 3.3Å; G253-Y288 WeakPolarHBondContact O-CE1 3.43Å; G253-Y288 PolarHBondContact O-OH 3.43Å
254S94.3Very high91.9Very high97 Ų9768 Ų6868%0.67836%0.364SS*.  trans-68.4137.9-178.354.20000112.1
255P96.9Very high90.9Very high25 Ų2574 Ų7416%0.16239%0.387CS..  trans-69158.6170.432-36.6000111.2V258 F286 Y288P255-V258 HydrophobicContact CG-CG2 3.91Å; P255-F286 HydrophobicContact CB-CB 3.78Å; P255-F286 HydrophobicContact CB-CD2 4.47Å; P255-F286 HydrophobicContact CB-CG 4.04Å; P255-F286 HydrophobicContact CG-CB 4.09Å; P255-F286 HydrophobicContact CG-CD1 3.96Å; P255-F286 HydrophobicContact CG-CD2 4.05Å; P255-F286 HydrophobicContact CG-CE1 4.39Å; P255-F286 HydrophobicContact CG-CE2 4.49Å; P255-F286 HydrophobicContact CG-CG 3.77Å; P255-Y288 HydrophobicContact CB-CE1 4.17Å; P255-Y288 HydrophobicContact CB-CE2 4.16Å
256H96.4Very high89.9Confident72 Ų7278 Ų7833%0.33341%0.405SS..SBendtrans-75.4-32.3176.3-65.366000111.3N287 F289 T290H256-N287 PolarHBondContact N-O 3.24Å; H256-F289 HydrophobicContact CB-CB 4.41Å; H256-F289 HydrophobicContact CB-CD2 3.29Å; H256-F289 HydrophobicContact CB-CE2 3.65Å; H256-F289 HydrophobicContact CB-CG 3.98Å; H256-F289 AromaticContact CG-CD2 3.79Å; H256-F289 PolarHBondContact ND1-N 3.07Å; H256-T290 PolarHBondContact CE1-OG1 2.82Å; H256-T290 WeakPolarHBondContact NE2-CG2 3.26Å
257K97.1Very high88.8Confident114 Ų11476.2 Ų76.250%0.49640%0.395SS..EExtended strand (participates in β ladder)trans-147.7144.2178.5-171.5174.3-178.8178.30110.1N287 F289K257-N287 HydrophobicContact CB-CB 4.2Å; K257-N287 PolarHBondContact N-O 2.72Å; K257-N287 PolarHBondContact O-N 2.92Å; K257-N287 PolarHBondContact O-OD1 3Å; K257-F289 HydrophobicContact CB-CE2 4.04Å; K257-F289 HydrophobicContact CB-CZ 3.79Å; K257-F289 HydrophobicContact CD-CZ 4.21Å
258V96.4Very high87.7Confident57 Ų5778.4 Ų78.435%0.34541%0.406SS..EExtended strand (participates in β ladder)trans-107.8128.6166.7-176.30000108.1P255 Y260 Y284 F285 F286P255-V258 HydrophobicContact CG-CG2 3.91Å; V258-Y260 HydrophobicContact CG1-CD2 4.44Å; V258-Y260 HydrophobicContact CG1-CE2 3.77Å; V258-Y284 HydrophobicContact CG1-CD2 4.22Å; V258-F285 VanDerWaalsContact CA-O 3.26Å; V258-F285 WeakPolarHBondContact CA-O 3.45Å; V258-F286 HydrophobicContact CG1-CD1 4.2Å; V258-F286 HydrophobicContact CG1-CE1 4.16Å; V258-F286 HydrophobicContact CG2-CD1 3.83Å; V258-F286 HydrophobicContact CG2-CE1 3.82Å
259F93.4Very high86.7Confident97 Ų9784.9 Ų84.943%0.42544%0.436SS..EExtended strand (participates in β ladder)trans-125123.1-179.8174.2-99.6000111Y284 F285F259-Y284 CarbonylContact O-C 3.56Å; F259-Y284 VanDerWaalsContact O-CA 3.27Å; F259-Y284 WeakPolarHBondContact O-CA 3.28Å; F259-F285 HydrophobicContact CB-CB 4.37Å; F259-F285 AromaticContact CD1-CD2 3.9Å; F259-F285 HydrophobicContact CD1-CD2 3.9Å; F259-F285 PolarHBondContact N-O 3.25Å; F259-F285 PolarHBondContact O-N 3.35Å
260Y90.4Very high85.6Confident147 Ų14783 Ų8358%0.57643%0.428SS*.EExtended strand (participates in β ladder)trans-93.8127.7178.7-63-91000110.2V258 S262 Y284V258-Y260 HydrophobicContact CG1-CD2 4.44Å; V258-Y260 HydrophobicContact CG1-CE2 3.77Å; Y260-S262 PolarHBondContact O-N 3.38Å; Y260-S262 VanDerWaalsContact O-N 3.1Å; Y260-Y284 HydrophobicContact CD1-CG 4.24Å; Y260-Y284 HydrophobicContact CE1-CD1 4.34Å; Y260-Y284 HydrophobicContact CE1-CG 4.02Å
261K86.1Confident84.6Confident49 Ų4985.8 Ų85.821%0.21344%0.444CS..  trans-74.1100.7-177.9-172.8179.5-179.1-175.60110.2E263 D264 N282 D283K261-E263 WeakPolarHBondContact CE-O 3.3Å; K261-E263 WeakPolarHBondContact CG-O 3.19Å; K261-D264 IonicContact NZ-OD1 2.84Å; K261-D264 PolarHBondContact NZ-OD1 3.48Å; K261-D264 IonicContact NZ-OD2 2.64Å; K261-D264 PolarHBondContact NZ-OD2 3.44Å; K261-N282 WeakPolarHBondContact O-CB 3.4Å; K261-N282 PolarHBondContact O-ND2 3.1Å; K261-N282 PolarHBondContact O-OD1 2.85Å; K261-D283 WeakPolarHBondContact CB-O 3.4Å; K261-D283 PolarHBondContact N-O 3.26Å
262S73.9Confident83.5Confident88 Ų8884.8 Ų84.862%0.61545%0.445SS*.  trans-69.2-33.1179.9530000113.6Y260Y260-S262 PolarHBondContact O-N 3.38Å; Y260-S262 VanDerWaalsContact O-N 3.1Å
263E71Confident82Confident121 Ų12186.8 Ų86.857%0.56546%0.458SS*.  trans-138.6146-174.5-66.9178.7-17100111.6K261 K265K261-E263 WeakPolarHBondContact CE-O 3.3Å; K261-E263 WeakPolarHBondContact CG-O 3.19Å; E263-K265 WeakPolarHBondContact OE2-CE 3.27Å; E263-K265 IonicContact OE2-NZ 3.51Å
264D73.1Confident80.7Confident57 Ų5794.1 Ų94.131%0.30548%0.483SS..  trans-123.776.6173.8-163.7-0.4000111.3K261 M266 K267K261-D264 IonicContact NZ-OD1 2.84Å; K261-D264 PolarHBondContact NZ-OD1 3.48Å; K261-D264 IonicContact NZ-OD2 2.64Å; K261-D264 PolarHBondContact NZ-OD2 3.44Å; D264-M266 PolarHBondContact O-N 2.94Å; D264-M266 VanDerWaalsContact O-N 3.11Å; D264-K267 HydrophobicContact CB-CD 3.81Å; D264-K267 HydrophobicContact CB-CG 3.79Å; D264-K267 WeakPolarHBondContact O-CB 3.48Å; D264-K267 WeakPolarHBondContact O-CG 3.43Å; D264-K267 PolarHBondContact O-N 3.02Å
265K76.2Confident79Confident153 Ų15398.1 Ų98.167%0.66549%0.489SS*.G310 helixtrans-59.6-22.4-178.3-61.4-174.6-179.3-177.70113.1E263 K267E263-K265 WeakPolarHBondContact OE2-CE 3.27Å; E263-K265 IonicContact OE2-NZ 3.51Å; K265-K267 VanDerWaalsContact C-N 3.31Å; K265-K267 PolarHBondContact O-N 2.88Å
266M75.6Confident77.3Confident103 Ų103102.3 Ų102.351%0.50751%0.506SS..G310 helixtrans-81.7-5.8179.5-61-54-69.100113.7D264 I268 H269 V366D264-M266 PolarHBondContact O-N 2.94Å; D264-M266 VanDerWaalsContact O-N 3.11Å; M266-I268 PolarHBondContact O-N 3.44Å; M266-I268 VanDerWaalsContact O-N 3.14Å; M266-H269 VanDerWaalsContact CE-CD2 3.5Å; M266-H269 WeakPolarHBondContact CE-CD2 3.46Å; M266-H269 PolarHBondContact O-N 2.85Å; M266-H269 VanDerWaalsContact O-N 3.17Å; M266-V366 HydrophobicContact CE-CG1 4.45Å
267K73.1Confident75.4Confident87 Ų87104.9 Ų104.938%0.37853%0.526SS..G310 helixtrans-58.7-25.3176.8-81.4179.4178.4178.90113.8D264 K265 H269 S270D264-K267 HydrophobicContact CB-CD 3.81Å; D264-K267 HydrophobicContact CB-CG 3.79Å; D264-K267 WeakPolarHBondContact O-CB 3.48Å; D264-K267 WeakPolarHBondContact O-CG 3.43Å; D264-K267 PolarHBondContact O-N 3.02Å; K265-K267 VanDerWaalsContact C-N 3.31Å; K265-K267 PolarHBondContact O-N 2.88Å; K267-H269 PolarHBondContact O-N 3.28Å; K267-H269 VanDerWaalsContact O-N 3.16Å; K267-S270 VanDerWaalsContact O-CB 3.3Å; K267-S270 WeakPolarHBondContact O-CB 3.34Å; K267-S270 PolarHBondContact O-N 2.76Å; K267-S270 PolarHBondContact O-OG 2.9Å
268I74.6Confident73.6Confident119 Ų119104.6 Ų104.661%0.6154%0.536SS*.G310 helixtrans-60-24.8178.966.6176.6000112.9M266 S270M266-I268 PolarHBondContact O-N 3.44Å; M266-I268 VanDerWaalsContact O-N 3.14Å; I268-S270 VanDerWaalsContact C-N 3.32Å
269H75.6Confident71.9Confident136 Ų136104.5 Ų104.563%0.6354%0.538SS*.G310 helixtrans-88.4-0.1179.2-57.5-71.8000113M266 K267M266-H269 VanDerWaalsContact CE-CD2 3.5Å; M266-H269 WeakPolarHBondContact CE-CD2 3.46Å; M266-H269 PolarHBondContact O-N 2.85Å; M266-H269 VanDerWaalsContact O-N 3.17Å; K267-H269 PolarHBondContact O-N 3.28Å; K267-H269 VanDerWaalsContact O-N 3.16Å
270S74.1Confident70.5Confident27 Ų27109.9 Ų109.919%0.18956%0.561CS.*SBendtrans-69148.8173.368.60000110.3K267 I268 S272 P273K267-S270 VanDerWaalsContact O-CB 3.3Å; K267-S270 WeakPolarHBondContact O-CB 3.34Å; K267-S270 PolarHBondContact O-N 2.76Å; K267-S270 PolarHBondContact O-OG 2.9Å; I268-S270 VanDerWaalsContact C-N 3.32Å; S270-S272 PolarHBondContact O-N 2.83Å; S270-P273 WeakPolarHBondContact O-CD 3.37Å; S270-P273 WeakPolarHBondContact OG-CA 3.14Å
271P74.3Confident69.7Low136 Ų136106.1 Ų106.188%0.88356%0.556SS**SBendtrans-63-9.1-180-22.332.4000114.7
272S71.8Confident69.6Low52 Ų52107.6 Ų107.636%0.36457%0.566SS.*  trans-152.365-176.2-65.80000111.1S270 H274 K275S270-S272 PolarHBondContact O-N 2.83Å; S272-H274 PolarHBondContact O-N 3.14Å; S272-K275 PolarHBondContact O-N 2.85Å
273P63.2Low70.5Confident53 Ų53104.3 Ų104.334%0.34454%0.542SS..THydrogen-bonded Turntrans-65.9-30.8-172.127.1-30.7000111.9S270S270-P273 WeakPolarHBondContact O-CD 3.37Å; S270-P273 WeakPolarHBondContact OG-CA 3.14Å
274H66.8Low71.6Confident187 Ų18799.3 Ų99.387%0.86652%0.518SS*.THydrogen-bonded Turntrans-82.1-15.5-179.6-56-57.8000114.6S272S272-H274 PolarHBondContact O-N 3.14Å
275K59.4Low72.7Confident181 Ų18198.4 Ų98.479%0.78751%0.511SS*.THydrogen-bonded Turntrans-93.1-9.6-179.3-66.9-174.3177.7178.70113.1S272 V277S272-K275 PolarHBondContact O-N 2.85Å; K275-V277 PolarHBondContact O-N 2.96Å
276Q59.9Low73.8Confident113 Ų11391.9 Ų91.953%0.52848%0.483SS..SBendtrans-84114.8178.2-67.1-166.63.600109.8
277V58.4Low74.9Confident125 Ų12587.5 Ų87.576%0.75846%0.461SS*.PPolyproline II helixtrans-56.6134.4168.2-177.30000107.9K275 S279K275-V277 PolarHBondContact O-N 2.96Å; V277-S279 PolarHBondContact O-N 3.38Å; V277-S279 VanDerWaalsContact O-N 3.09Å
278P59.1Low76.1Confident109 Ų10983.5 Ų83.571%0.70844%0.444SS*.PPolyproline II helixtrans-52.5121.2171.7-22.531.7000109.2K280P278-K280 PolarHBondContact O-N 2.98Å
279S59.3Low77.1Confident55 Ų5580.2 Ų80.239%0.38543%0.425SS..PPolyproline II helixtrans-56.4133.4173.9-83.70000109V277 C281V277-S279 PolarHBondContact O-N 3.38Å; V277-S279 VanDerWaalsContact O-N 3.09Å; S279-C281 WeakPolarHBondContact CB-O 3.46Å; S279-C281 PolarHBondContact O-N 3.41Å
280K65.4Low78.1Confident209 Ų20974.4 Ų74.491%0.90940%0.4SS*.SBendtrans-64.7-25.7175-69.8-176178-179.20112.5P278P278-K280 PolarHBondContact O-N 2.98Å
281C72.9Confident79.3Confident69 Ų6973.2 Ų73.247%0.46639%0.391SS..SBendtrans-125.7152.5-179.5-64.90000110.8S279 A299S279-C281 WeakPolarHBondContact CB-O 3.46Å; S279-C281 PolarHBondContact O-N 3.41Å; C281-A299 VanDerWaalsContact C-CB 3.49Å; C281-A299 HydrophobicContact CB-CB 3.63Å; C281-A299 WeakPolarHBondContact O-CB 3.13Å
282N84.5Confident80.4Confident79 Ų7966.7 Ų66.742%0.42235%0.349SS..  trans-99.9135.4-177.6-77.7-26.8000111.3K261 A299K261-N282 WeakPolarHBondContact O-CB 3.4Å; K261-N282 PolarHBondContact O-ND2 3.1Å; K261-N282 PolarHBondContact O-OD1 2.85Å; N282-A299 VanDerWaalsContact O-CB 3.29Å; N282-A299 WeakPolarHBondContact O-CB 3.2Å
283D91.6Very high81.6Confident20 Ų2064.3 Ų64.311%0.10733%0.332CS..  trans-56.2148.6172.9-71.9-2.9000108.8K261 L296 F297 D298 A299 K305K261-D283 WeakPolarHBondContact CB-O 3.4Å; K261-D283 PolarHBondContact N-O 3.26Å; D283-L296 HydrophobicContact CB-CD1 3.76Å; D283-L296 HydrophobicContact CB-CG 4.41Å; D283-F297 WeakPolarHBondContact CA-O 3.01Å; D283-F297 WeakPolarHBondContact CB-O 3.25Å; D283-D298 WeakPolarHBondContact OD1-CA 3.44Å; D283-A299 PolarHBondContact OD1-N 2.69Å; D283-K305 IonicContact OD2-NZ 3.51Å; D283-K305 PolarHBondContact OD2-NZ 3.13Å
284Y94.9Very high83.3Confident16 Ų1662.3 Ų62.36%0.06332%0.318CS..EExtended strand (participates in β ladder)trans-136.4148.5-175.263.6-85.7000112.3V258 F259 Y260 F286 L296 F297 H302V258-Y284 HydrophobicContact CG1-CD2 4.22Å; F259-Y284 CarbonylContact O-C 3.56Å; F259-Y284 VanDerWaalsContact O-CA 3.27Å; F259-Y284 WeakPolarHBondContact O-CA 3.28Å; Y260-Y284 HydrophobicContact CD1-CG 4.24Å; Y260-Y284 HydrophobicContact CE1-CD1 4.34Å; Y260-Y284 HydrophobicContact CE1-CG 4.02Å; Y284-F286 HydrophobicContact CD2-CD1 4.17Å; Y284-F286 AromaticContact CD2-CE1 3.93Å; Y284-F286 HydrophobicContact CD2-CE1 3.93Å; Y284-F286 HydrophobicContact CE2-CD1 4.19Å; Y284-F286 AromaticContact CE2-CE1 3.64Å; Y284-F286 HydrophobicContact CE2-CE1 3.64Å; Y284-F286 HydrophobicContact CE2-CZ 4.16Å; Y284-L296 WeakPolarHBondContact O-CD1 2.98Å; Y284-F297 HydrophobicContact CD1-CB 4.2Å; Y284-F297 HydrophobicContact CD2-CB 4.15Å; Y284-F297 HydrophobicContact CD2-CD2 4.08Å; Y284-F297 HydrophobicContact CD2-CG 4.43Å; Y284-F297 HydrophobicContact CE1-CB 3.71Å; Y284-F297 HydrophobicContact CE2-CB 3.67Å; Y284-F297 AromaticContact CE2-CD2 3.66Å; Y284-F297 HydrophobicContact CE2-CD2 3.66Å; Y284-F297 AromaticContact CE2-CG 3.76Å; Y284-F297 HydrophobicContact CE2-CG 3.76Å; Y284-F297 HydrophobicContact CG-CB 4.4Å; Y284-F297 VanDerWaalsContact CZ-CB 3.42Å; Y284-F297 AromaticContact CZ-CG 3.86Å; Y284-F297 PolarHBondContact N-O 2.82Å; Y284-F297 VanDerWaalsContact N-O 3.17Å; Y284-F297 PolarHBondContact O-N 2.81Å; Y284-H302 AromaticContact CE1-CE1 3.99Å; Y284-H302 AromaticContact CE1-ND1 3.43Å; Y284-H302 WeakPolarHBondContact CE1-ND1 3.39Å; Y284-H302 AromaticContact CZ-ND1 3.6Å; Y284-H302 PolarHBondContact OH-ND1 2.97Å
285F96.9Very high84.8Confident37 Ų3753.5 Ų53.516%0.16228%0.277CS..EExtended strand (participates in β ladder)trans-102138.9-179.9-72.1-89.8000110.9V258 F259 D294 I295 L296 V308V258-F285 VanDerWaalsContact CA-O 3.26Å; V258-F285 WeakPolarHBondContact CA-O 3.45Å; F259-F285 HydrophobicContact CB-CB 4.37Å; F259-F285 AromaticContact CD1-CD2 3.9Å; F259-F285 HydrophobicContact CD1-CD2 3.9Å; F259-F285 PolarHBondContact N-O 3.25Å; F259-F285 PolarHBondContact O-N 3.35Å; F285-D294 HydrophobicContact CD1-CB 4.01Å; F285-I295 CarbonylContact C-O 3.5Å; F285-I295 VanDerWaalsContact CA-O 3.31Å; F285-I295 WeakPolarHBondContact CA-O 3.41Å; F285-L296 HydrophobicContact CD1-CB 3.91Å; F285-L296 HydrophobicContact CD1-CD1 4.03Å; F285-L296 HydrophobicContact CD2-CD1 3.7Å; F285-L296 HydrophobicContact CE1-CB 3.63Å; F285-L296 HydrophobicContact CE1-CD1 3.87Å; F285-L296 HydrophobicContact CE1-CD2 4.4Å; F285-L296 HydrophobicContact CE1-CG 4.16Å; F285-L296 HydrophobicContact CE2-CD1 3.51Å; F285-L296 HydrophobicContact CG-CD1 3.98Å; F285-L296 HydrophobicContact CZ-CB 4.13Å; F285-L296 HydrophobicContact CZ-CD1 3.61Å; F285-L296 HydrophobicContact CZ-CD2 4.09Å; F285-L296 HydrophobicContact CZ-CG 4.15Å; F285-V308 HydrophobicContact CE1-CG2 4.49Å
286F98.3Very high86.5Confident17 Ų1745.2 Ų45.28%0.07524%0.242CC..EExtended strand (participates in β ladder)trans-95.1117.5153.8-75.23.6000108.2C245 V248 L249 P255 V258 Y284 Y288 D294 I295 F297C245-F286 HydrophobicContact CB-CE2 4.17Å; C245-F286 HydrophobicContact CB-CZ 4.12Å; V248-F286 HydrophobicContact CG1-CD2 4.42Å; L249-F286 HydrophobicContact CD1-CE2 4.35Å; L249-F286 HydrophobicContact CD2-CE2 3.95Å; L249-F286 HydrophobicContact CG-CE2 3.92Å; P255-F286 HydrophobicContact CB-CB 3.78Å; P255-F286 HydrophobicContact CB-CD2 4.47Å; P255-F286 HydrophobicContact CB-CG 4.04Å; P255-F286 HydrophobicContact CG-CB 4.09Å; P255-F286 HydrophobicContact CG-CD1 3.96Å; P255-F286 HydrophobicContact CG-CD2 4.05Å; P255-F286 HydrophobicContact CG-CE1 4.39Å; P255-F286 HydrophobicContact CG-CE2 4.49Å; P255-F286 HydrophobicContact CG-CG 3.77Å; V258-F286 HydrophobicContact CG1-CD1 4.2Å; V258-F286 HydrophobicContact CG1-CE1 4.16Å; V258-F286 HydrophobicContact CG2-CD1 3.83Å; V258-F286 HydrophobicContact CG2-CE1 3.82Å; Y284-F286 HydrophobicContact CD2-CD1 4.17Å; Y284-F286 AromaticContact CD2-CE1 3.93Å; Y284-F286 HydrophobicContact CD2-CE1 3.93Å; Y284-F286 HydrophobicContact CE2-CD1 4.19Å; Y284-F286 AromaticContact CE2-CE1 3.64Å; Y284-F286 HydrophobicContact CE2-CE1 3.64Å; Y284-F286 HydrophobicContact CE2-CZ 4.16Å; F286-Y288 HydrophobicContact CB-CD2 4.32Å; F286-Y288 HydrophobicContact CB-CE2 3.71Å; F286-Y288 HydrophobicContact CD2-CE2 4.37Å; F286-D294 WeakPolarHBondContact O-CA 3.44Å; F286-I295 PolarHBondContact N-O 3.15Å; F286-I295 PolarHBondContact O-N 3.19Å; F286-F297 HydrophobicContact CB-CE2 3.88Å; F286-F297 HydrophobicContact CD1-CD2 4.34Å; F286-F297 HydrophobicContact CD1-CE2 4.02Å; F286-F297 HydrophobicContact CD2-CD2 4.46Å; F286-F297 AromaticContact CD2-CE2 3.45Å; F286-F297 HydrophobicContact CD2-CE2 3.45Å; F286-F297 VanDerWaalsContact CD2-CE2 3.45Å; F286-F297 AromaticContact CD2-CZ 3.77Å; F286-F297 HydrophobicContact CD2-CZ 3.77Å; F286-F297 HydrophobicContact CE1-CE2 4.46Å; F286-F297 AromaticContact CE2-CE2 3.92Å; F286-F297 HydrophobicContact CE2-CE2 3.92Å; F286-F297 HydrophobicContact CE2-CZ 4.01Å; F286-F297 HydrophobicContact CG-CD2 4.24Å; F286-F297 AromaticContact CG-CE2 3.5Å; F286-F297 HydrophobicContact CG-CE2 3.5Å; F286-F297 HydrophobicContact CG-CZ 4.29Å; F286-F297 HydrophobicContact CZ-CE2 4.41Å
287N98.2Very high88.3Confident11 Ų1139.9 Ų39.96%0.05922%0.217CC..EExtended strand (participates in β ladder)trans-97.1115.8177.9-54.5113.5000109.7H256 K257 F289 D294H256-N287 PolarHBondContact N-O 3.24Å; K257-N287 HydrophobicContact CB-CB 4.2Å; K257-N287 PolarHBondContact N-O 2.72Å; K257-N287 PolarHBondContact O-N 2.92Å; K257-N287 PolarHBondContact O-OD1 3Å; N287-F289 HydrophobicContact CB-CD1 4.16Å; N287-F289 HydrophobicContact CB-CE1 3.56Å; N287-F289 HydrophobicContact CB-CZ 3.97Å; N287-D294 WeakPolarHBondContact CA-OD1 3.24Å; N287-D294 WeakPolarHBondContact CB-OD1 3.3Å; N287-D294 PolarHBondContact ND2-OD1 2.81Å
288Y98Very high89.8Confident3 Ų335.3 Ų35.31%0.01219%0.188CC..EExtended strand (participates in β ladder)trans-105.581.2175.9-68.5-89.6000109.8V248 L252 G253 P255 F286 T290 L291 G292 V293 I295V248-Y288 HydrophobicContact CG1-CE2 4.3Å; L252-Y288 HydrophobicContact CB-CE1 3.88Å; L252-Y288 HydrophobicContact CD1-CE2 4.25Å; G253-Y288 WeakPolarHBondContact O-CE1 3.43Å; G253-Y288 PolarHBondContact O-OH 3.43Å; P255-Y288 HydrophobicContact CB-CE1 4.17Å; P255-Y288 HydrophobicContact CB-CE2 4.16Å; F286-Y288 HydrophobicContact CB-CD2 4.32Å; F286-Y288 HydrophobicContact CB-CE2 3.71Å; F286-Y288 HydrophobicContact CD2-CE2 4.37Å; Y288-T290 VanDerWaalsContact C-N 3.33Å; Y288-T290 PolarHBondContact O-N 2.77Å; Y288-L291 HydrophobicContact CD1-CD1 3.84Å; Y288-L291 HydrophobicContact CD1-CG 4.44Å; Y288-L291 HydrophobicContact CG-CD1 3.91Å; Y288-L291 HydrophobicContact CG-CG 4.44Å; Y288-L291 PolarHBondContact O-N 2.6Å; Y288-G292 PolarHBondContact O-N 2.86Å; Y288-V293 WeakPolarHBondContact CA-O 3.22Å; Y288-V293 WeakPolarHBondContact CB-O 3.25Å; Y288-V293 PolarHBondContact N-O 3.38Å; Y288-V293 PolarHBondContact O-N 3.22Å; Y288-I295 HydrophobicContact CD2-CD1 4.27Å; Y288-I295 HydrophobicContact CD2-CG1 4.39Å; Y288-I295 HydrophobicContact CE2-CD1 3.97Å; Y288-I295 HydrophobicContact CE2-CG1 4.4Å
289F97.3Very high91.3Very high49 Ų4930.4 Ų30.422%0.21516%0.157CC..G310 helixtrans-55.3-44.6-174.8-60.3-36.2000112.7H256 K257 N287 L291 G292 I321 Y322 H323H256-F289 HydrophobicContact CB-CB 4.41Å; H256-F289 HydrophobicContact CB-CD2 3.29Å; H256-F289 HydrophobicContact CB-CE2 3.65Å; H256-F289 HydrophobicContact CB-CG 3.98Å; H256-F289 AromaticContact CG-CD2 3.79Å; H256-F289 PolarHBondContact ND1-N 3.07Å; K257-F289 HydrophobicContact CB-CE2 4.04Å; K257-F289 HydrophobicContact CB-CZ 3.79Å; K257-F289 HydrophobicContact CD-CZ 4.21Å; N287-F289 HydrophobicContact CB-CD1 4.16Å; N287-F289 HydrophobicContact CB-CE1 3.56Å; N287-F289 HydrophobicContact CB-CZ 3.97Å; F289-L291 VanDerWaalsContact C-N 3.28Å; F289-L291 PolarHBondContact O-N 2.81Å; F289-G292 PolarHBondContact O-N 3.45Å; F289-I321 WeakPolarHBondContact CB-O 3.25Å; F289-I321 HydrophobicContact CD1-CG2 3.9Å; F289-I321 HydrophobicContact CE1-CG2 3.75Å; F289-I321 HydrophobicContact CZ-CG2 4.34Å; F289-Y322 AromaticContact CD1-CD1 3.79Å; F289-Y322 HydrophobicContact CD1-CD1 3.79Å; F289-Y322 AromaticContact CD1-CE1 3.47Å; F289-Y322 HydrophobicContact CD1-CE1 3.47Å; F289-Y322 VanDerWaalsContact CD1-CE1 3.47Å; F289-Y322 HydrophobicContact CD1-CG 4.48Å; F289-Y322 AromaticContact CD1-CZ 3.93Å; F289-Y322 AromaticContact CE1-CE1 3.86Å; F289-Y322 HydrophobicContact CE1-CE1 3.86Å; F289-Y322 AromaticContact CE1-CZ 3.9Å; F289-H323 WeakPolarHBondContact O-CB 3.47Å; F289-H323 PolarHBondContact O-N 2.88Å
290T96.4Very high92.6Very high15 Ų1532.6 Ų32.69%0.09216%0.164CC..G310 helixtrans-72.4-16.5179.455.10000114.7N195 V196 Y197 H256 Y288 H323N195-T290 HydrophobicContact CB-CG2 4.05Å; V196-T290 VanDerWaalsContact O-CB 3.22Å; V196-T290 WeakPolarHBondContact O-CB 3.44Å; V196-T290 PolarHBondContact O-OG1 2.89Å; Y197-T290 HydrophobicContact CD1-CG2 4.28Å; Y197-T290 HydrophobicContact CE1-CG2 3.76Å; Y197-T290 HydrophobicContact CE2-CG2 4.16Å; H256-T290 PolarHBondContact CE1-OG1 2.82Å; H256-T290 WeakPolarHBondContact NE2-CG2 3.26Å; Y288-T290 VanDerWaalsContact C-N 3.33Å; Y288-T290 PolarHBondContact O-N 2.77Å; T290-H323 WeakPolarHBondContact O-CB 3.33Å
291L97.7Very high93.9Very high1 Ų126.6 Ų26.61%0.00515%0.145CC..G310 helixtrans-93-16.4174.2-52.7-173.6000111.9V196 A198 L215 L217 L252 Y288 F289 V293V196-L291 HydrophobicContact CG1-CD2 4.37Å; V196-L291 WeakPolarHBondContact O-CD2 3.28Å; A198-L291 HydrophobicContact CB-CB 4.21Å; A198-L291 HydrophobicContact CB-CD2 4Å; L215-L291 HydrophobicContact CD2-CD1 4.13Å; L217-L291 HydrophobicContact CD2-CD1 4.37Å; L217-L291 HydrophobicContact CD2-CD2 3.62Å; L252-L291 HydrophobicContact CB-CD1 4.46Å; L252-L291 HydrophobicContact CD1-CD1 4.26Å; L252-L291 HydrophobicContact CD2-CD1 4.48Å; Y288-L291 HydrophobicContact CD1-CD1 3.84Å; Y288-L291 HydrophobicContact CD1-CG 4.44Å; Y288-L291 HydrophobicContact CG-CD1 3.91Å; Y288-L291 HydrophobicContact CG-CG 4.44Å; Y288-L291 PolarHBondContact O-N 2.6Å; F289-L291 VanDerWaalsContact C-N 3.28Å; F289-L291 PolarHBondContact O-N 2.81Å; L291-V293 VanDerWaalsContact C-N 3.28Å; L291-V293 HydrophobicContact CB-CB 4.38Å; L291-V293 HydrophobicContact CB-CG2 4.29Å
292G97.6Very high94.9Very high0 Ų027.6 Ų27.60%014%0.143CC..THydrogen-bonded Turntrans7023.9-171.800000113.4Y288 F289 H310 H323Y288-G292 PolarHBondContact O-N 2.86Å; F289-G292 PolarHBondContact O-N 3.45Å; G292-H310 PolarHBondContact O-N 3.37Å; G292-H323 WeakPolarHBondContact CA-O 3.03Å
293V98.2Very high95.4Very high1 Ų127 Ų271%0.00614%0.136CC..EExtended strand (participates in β ladder)trans-126.9135.2-172.4-178.40000111.6L213 Y288 L291 I295 V308 L309L213-V293 HydrophobicContact CD1-CG1 3.92Å; Y288-V293 WeakPolarHBondContact CA-O 3.22Å; Y288-V293 WeakPolarHBondContact CB-O 3.25Å; Y288-V293 PolarHBondContact N-O 3.38Å; Y288-V293 PolarHBondContact O-N 3.22Å; L291-V293 VanDerWaalsContact C-N 3.28Å; L291-V293 HydrophobicContact CB-CB 4.38Å; L291-V293 HydrophobicContact CB-CG2 4.29Å; V293-I295 HydrophobicContact CG1-CG1 4.02Å; V293-V308 CarbonylContact C-O 3.46Å; V293-V308 VanDerWaalsContact CA-O 3.31Å; V293-V308 WeakPolarHBondContact CA-O 3.49Å; V293-L309 HydrophobicContact CG1-CD2 4.21Å; V293-L309 HydrophobicContact CG2-CD2 3.79Å
294D98.2Very high95.6Very high12 Ų1226.3 Ų26.36%0.06413%0.133CC..EExtended strand (participates in β ladder)trans-109141.7162.4-58.9-37.3000111.1F285 F286 N287 F307 V308 H310 Y322F285-D294 HydrophobicContact CD1-CB 4.01Å; F286-D294 WeakPolarHBondContact O-CA 3.44Å; N287-D294 WeakPolarHBondContact CA-OD1 3.24Å; N287-D294 WeakPolarHBondContact CB-OD1 3.3Å; N287-D294 PolarHBondContact ND2-OD1 2.81Å; D294-F307 CarbonylContact O-C 3.58Å; D294-F307 WeakPolarHBondContact O-CA 3.24Å; D294-V308 HydrophobicContact CB-CB 4.06Å; D294-V308 HydrophobicContact CB-CG2 4.36Å; D294-V308 PolarHBondContact N-O 2.64Å; D294-V308 PolarHBondContact O-N 2.79Å; D294-H310 IonicContact OD2-CD2 2.76Å; D294-H310 IonicContact OD2-CE1 2.79Å; D294-H310 IonicContact OD2-NE2 2.64Å; D294-H310 PolarHBondContact OD2-NE2 2.77Å; D294-Y322 VanDerWaalsContact OD1-CE1 3.24Å; D294-Y322 WeakPolarHBondContact OD1-CE1 3.43Å; D294-Y322 PolarHBondContact OD1-OH 3.05Å; D294-Y322 PolarHBondContact OD2-OH 3.03Å
295I98.1Very high95.6Very high1 Ų129.8 Ų29.81%0.00515%0.148CC..EExtended strand (participates in β ladder)trans-122116.6178.3-50-175.1000108.4V239 V248 L252 F285 F286 Y288 V293 F297 V304 F307V239-I295 HydrophobicContact CG1-CD1 4.5Å; V248-I295 HydrophobicContact CG1-CD1 3.68Å; L252-I295 HydrophobicContact CD1-CD1 3.74Å; F285-I295 CarbonylContact C-O 3.5Å; F285-I295 VanDerWaalsContact CA-O 3.31Å; F285-I295 WeakPolarHBondContact CA-O 3.41Å; F286-I295 PolarHBondContact N-O 3.15Å; F286-I295 PolarHBondContact O-N 3.19Å; Y288-I295 HydrophobicContact CD2-CD1 4.27Å; Y288-I295 HydrophobicContact CD2-CG1 4.39Å; Y288-I295 HydrophobicContact CE2-CD1 3.97Å; Y288-I295 HydrophobicContact CE2-CG1 4.4Å; V293-I295 HydrophobicContact CG1-CG1 4.02Å; I295-F297 HydrophobicContact CB-CE2 4.07Å; I295-F297 HydrophobicContact CB-CZ 4.43Å; I295-F297 HydrophobicContact CG2-CD2 4.49Å; I295-F297 HydrophobicContact CG2-CE1 4.49Å; I295-F297 HydrophobicContact CG2-CE2 3.78Å; I295-F297 HydrophobicContact CG2-CZ 3.79Å; I295-V304 HydrophobicContact CG2-CB 4.28Å; I295-V304 HydrophobicContact CG2-CG1 3.73Å; I295-V304 HydrophobicContact CG2-CG2 3.64Å; I295-F307 HydrophobicContact CB-CD1 4.49Å; I295-F307 HydrophobicContact CD1-CD1 4.39Å; I295-F307 HydrophobicContact CD1-CE1 4.15Å; I295-F307 HydrophobicContact CG1-CD1 3.96Å; I295-F307 HydrophobicContact CG1-CE1 4.16Å; I295-F307 HydrophobicContact CG2-CD1 4.2Å; I295-F307 HydrophobicContact CG2-CE1 4Å
296L96.6Very high95.5Very high8 Ų830.9 Ų30.94%0.04215%0.153CC..EExtended strand (participates in β ladder)trans-90.7129.4176.6-177.360.1000110.3D283 Y284 F285 K305 K306D283-L296 HydrophobicContact CB-CD1 3.76Å; D283-L296 HydrophobicContact CB-CG 4.41Å; Y284-L296 WeakPolarHBondContact O-CD1 2.98Å; F285-L296 HydrophobicContact CD1-CB 3.91Å; F285-L296 HydrophobicContact CD1-CD1 4.03Å; F285-L296 HydrophobicContact CD2-CD1 3.7Å; F285-L296 HydrophobicContact CE1-CB 3.63Å; F285-L296 HydrophobicContact CE1-CD1 3.87Å; F285-L296 HydrophobicContact CE1-CD2 4.4Å; F285-L296 HydrophobicContact CE1-CG 4.16Å; F285-L296 HydrophobicContact CE2-CD1 3.51Å; F285-L296 HydrophobicContact CG-CD1 3.98Å; F285-L296 HydrophobicContact CZ-CB 4.13Å; F285-L296 HydrophobicContact CZ-CD1 3.61Å; F285-L296 HydrophobicContact CZ-CD2 4.09Å; F285-L296 HydrophobicContact CZ-CG 4.15Å; L296-K305 PolarHBondContact O-N 3.34Å; L296-K306 HydrophobicContact CB-CB 3.9Å; L296-K306 HydrophobicContact CD2-CB 4.09Å; L296-K306 HydrophobicContact CD2-CD 4.15Å; L296-K306 PolarHBondContact N-O 3.32Å; L296-K306 PolarHBondContact O-N 2.96Å
297F95.8Very high95.5Very high0 Ų030.1 Ų30.10%015%0.15CC..EExtended strand (participates in β ladder)trans-105.2139.3173.1-62.9-92000110.6C245 V248 D283 Y284 F286 I295 K303 V304C245-F297 HydrophobicContact CB-CD1 4.15Å; C245-F297 HydrophobicContact CB-CE1 3.89Å; C245-F297 HydrophobicContact CB-CZ 4.31Å; V248-F297 HydrophobicContact CB-CE1 4.43Å; V248-F297 HydrophobicContact CB-CZ 3.95Å; V248-F297 HydrophobicContact CG1-CZ 4.1Å; V248-F297 HydrophobicContact CG2-CE1 3.9Å; V248-F297 HydrophobicContact CG2-CZ 3.74Å; D283-F297 WeakPolarHBondContact CA-O 3.01Å; D283-F297 WeakPolarHBondContact CB-O 3.25Å; Y284-F297 HydrophobicContact CD1-CB 4.2Å; Y284-F297 HydrophobicContact CD2-CB 4.15Å; Y284-F297 HydrophobicContact CD2-CD2 4.08Å; Y284-F297 HydrophobicContact CD2-CG 4.43Å; Y284-F297 HydrophobicContact CE1-CB 3.71Å; Y284-F297 HydrophobicContact CE2-CB 3.67Å; Y284-F297 AromaticContact CE2-CD2 3.66Å; Y284-F297 HydrophobicContact CE2-CD2 3.66Å; Y284-F297 AromaticContact CE2-CG 3.76Å; Y284-F297 HydrophobicContact CE2-CG 3.76Å; Y284-F297 HydrophobicContact CG-CB 4.4Å; Y284-F297 VanDerWaalsContact CZ-CB 3.42Å; Y284-F297 AromaticContact CZ-CG 3.86Å; Y284-F297 PolarHBondContact N-O 2.82Å; Y284-F297 VanDerWaalsContact N-O 3.17Å; Y284-F297 PolarHBondContact O-N 2.81Å; F286-F297 HydrophobicContact CB-CE2 3.88Å; F286-F297 HydrophobicContact CD1-CD2 4.34Å; F286-F297 HydrophobicContact CD1-CE2 4.02Å; F286-F297 HydrophobicContact CD2-CD2 4.46Å; F286-F297 AromaticContact CD2-CE2 3.45Å; F286-F297 HydrophobicContact CD2-CE2 3.45Å; F286-F297 VanDerWaalsContact CD2-CE2 3.45Å; F286-F297 AromaticContact CD2-CZ 3.77Å; F286-F297 HydrophobicContact CD2-CZ 3.77Å; F286-F297 HydrophobicContact CE1-CE2 4.46Å; F286-F297 AromaticContact CE2-CE2 3.92Å; F286-F297 HydrophobicContact CE2-CE2 3.92Å; F286-F297 HydrophobicContact CE2-CZ 4.01Å; F286-F297 HydrophobicContact CG-CD2 4.24Å; F286-F297 AromaticContact CG-CE2 3.5Å; F286-F297 HydrophobicContact CG-CE2 3.5Å; F286-F297 HydrophobicContact CG-CZ 4.29Å; F286-F297 HydrophobicContact CZ-CE2 4.41Å; I295-F297 HydrophobicContact CB-CE2 4.07Å; I295-F297 HydrophobicContact CB-CZ 4.43Å; I295-F297 HydrophobicContact CG2-CD2 4.49Å; I295-F297 HydrophobicContact CG2-CE1 4.49Å; I295-F297 HydrophobicContact CG2-CE2 3.78Å; I295-F297 HydrophobicContact CG2-CZ 3.79Å; F297-K303 WeakPolarHBondContact CA-O 3.47Å; F297-V304 HydrophobicContact CD1-CG2 4.09Å; F297-V304 HydrophobicContact CE1-CG2 3.49Å; F297-V304 VanDerWaalsContact CE1-CG2 3.49Å; F297-V304 HydrophobicContact CZ-CG2 3.97Å
298D91.8Very high95.5Very high30 Ų3030.2 Ų30.216%0.1615%0.151CC..  trans-68.7131.3169.2-178.7-95.9000110.4D283 N300 T301 H302 K303 K305D283-D298 WeakPolarHBondContact OD1-CA 3.44Å; D298-N300 VanDerWaalsContact C-N 3.26Å; D298-N300 PolarHBondContact O-N 2.76Å; D298-N300 WeakPolarHBondContact OD1-CB 3.48Å; D298-N300 PolarHBondContact OD1-N 3.01Å; D298-N300 VanDerWaalsContact OD1-N 3.09Å; D298-T301 WeakPolarHBondContact CB-OG1 3.33Å; D298-T301 PolarHBondContact OD1-N 3.46Å; D298-T301 PolarHBondContact OD1-OG1 3.01Å; D298-H302 VanDerWaalsContact O-CA 3.23Å; D298-H302 WeakPolarHBondContact O-CA 3.22Å; D298-H302 PolarHBondContact O-N 2.95Å; D298-K303 PolarHBondContact N-O 3.39Å; D298-K305 HydrophobicContact CB-CD 4.21Å; D298-K305 IonicContact OD2-NZ 3.49Å; D298-K305 PolarHBondContact OD2-NZ 3.13Å
299A88.9Confident95.5Very high5 Ų530 Ų304%0.04115%0.15CC..THydrogen-bonded Turntrans-66.4-26-173.900000114.3C281 N282 D283C281-A299 VanDerWaalsContact C-CB 3.49Å; C281-A299 HydrophobicContact CB-CB 3.63Å; C281-A299 WeakPolarHBondContact O-CB 3.13Å; N282-A299 VanDerWaalsContact O-CB 3.29Å; N282-A299 WeakPolarHBondContact O-CB 3.2Å; D283-A299 PolarHBondContact OD1-N 2.69Å
300N88.3Confident95.6Very high102 Ų10228.1 Ų28.155%0.54514%0.142SC..THydrogen-bonded Turntrans-90.5-39.7-175.1-59.5-50.3000110.9D298D298-N300 VanDerWaalsContact C-N 3.26Å; D298-N300 PolarHBondContact O-N 2.76Å; D298-N300 WeakPolarHBondContact OD1-CB 3.48Å; D298-N300 PolarHBondContact OD1-N 3.01Å; D298-N300 VanDerWaalsContact OD1-N 3.09Å
301T91.6Very high95.6Very high82 Ų8227.4 Ų27.450%0.50314%0.137SC..THydrogen-bonded Turntrans-99.4-13.7-175.3590000113.6D298 K303D298-T301 WeakPolarHBondContact CB-OG1 3.33Å; D298-T301 PolarHBondContact OD1-N 3.46Å; D298-T301 PolarHBondContact OD1-OG1 3.01Å; T301-K303 WeakPolarHBondContact O-CG 3.4Å; T301-K303 PolarHBondContact O-N 2.9Å
302H93.1Very high95.5Very high91 Ų9127.9 Ų27.942%0.42114%0.14SC..  trans54.230.7-173.8-63.5-79.9000113.5C245 Y284 D298C245-H302 PolarHBondContact N-O 2.85Å; Y284-H302 AromaticContact CE1-CE1 3.99Å; Y284-H302 AromaticContact CE1-ND1 3.43Å; Y284-H302 WeakPolarHBondContact CE1-ND1 3.39Å; Y284-H302 AromaticContact CZ-ND1 3.6Å; Y284-H302 PolarHBondContact OH-ND1 2.97Å; D298-H302 VanDerWaalsContact O-CA 3.23Å; D298-H302 WeakPolarHBondContact O-CA 3.22Å; D298-H302 PolarHBondContact O-N 2.95Å
303K95.7Very high95.4Very high65 Ų6527.9 Ų27.928%0.28314%0.14SC..BIsolated β-bridgetrans-111.7148.9-177.8-73.9-179.9174.6-170.40112.1G242 D243 F297 D298 T301 K305G242-K303 VanDerWaalsContact O-CD 3.24Å; G242-K303 WeakPolarHBondContact O-CD 3.36Å; G242-K303 VanDerWaalsContact O-CG 3.27Å; G242-K303 WeakPolarHBondContact O-CG 3.35Å; D243-K303 CarbonylContact O-C 3.59Å; D243-K303 VanDerWaalsContact O-CA 3.26Å; D243-K303 WeakPolarHBondContact O-CA 3.3Å; F297-K303 WeakPolarHBondContact CA-O 3.47Å; D298-K303 PolarHBondContact N-O 3.39Å; T301-K303 WeakPolarHBondContact O-CG 3.4Å; T301-K303 PolarHBondContact O-N 2.9Å; K303-K305 PolarHBondContact O-N 3.39Å
304V97.1Very high95.2Very high6 Ų628 Ų284%0.03614%0.141CC..EExtended strand (participates in β ladder)trans-60.8126.6178.8177.90000110.9V239 F241 G242 D243 V248 I295 F297 F307V239-V304 HydrophobicContact CG1-CG2 4.39Å; F241-V304 HydrophobicContact CD1-CG1 4.24Å; G242-V304 PolarHBondContact N-O 2.9Å; D243-V304 HydrophobicContact CB-CG2 4.19Å; D243-V304 WeakPolarHBondContact O-CG2 3.3Å; D243-V304 PolarHBondContact O-N 2.79Å; V248-V304 HydrophobicContact CG2-CG2 3.62Å; I295-V304 HydrophobicContact CG2-CB 4.28Å; I295-V304 HydrophobicContact CG2-CG1 3.73Å; I295-V304 HydrophobicContact CG2-CG2 3.64Å; F297-V304 HydrophobicContact CD1-CG2 4.09Å; F297-V304 HydrophobicContact CE1-CG2 3.49Å; F297-V304 VanDerWaalsContact CE1-CG2 3.49Å; F297-V304 HydrophobicContact CZ-CG2 3.97Å; V304-F307 HydrophobicContact CG1-CD1 4.45Å; V304-F307 HydrophobicContact CG1-CE1 3.76Å; V304-F307 HydrophobicContact CG1-CE2 3.95Å; V304-F307 HydrophobicContact CG1-CZ 3.48Å; V304-F307 VanDerWaalsContact CG1-CZ 3.48Å
305K93.8Very high94.8Very high89 Ų8927.9 Ų27.939%0.38714%0.142SC..EExtended strand (participates in β ladder)trans-117.7-29.8-176.9-176.5176.7-176.1172.30113.2D283 L296 D298 K303D283-K305 IonicContact OD2-NZ 3.51Å; D283-K305 PolarHBondContact OD2-NZ 3.13Å; L296-K305 PolarHBondContact O-N 3.34Å; D298-K305 HydrophobicContact CB-CD 4.21Å; D298-K305 IonicContact OD2-NZ 3.49Å; D298-K305 PolarHBondContact OD2-NZ 3.13Å; K303-K305 PolarHBondContact O-N 3.39Å
306K95.4Very high94.6Very high61 Ų6128.2 Ų28.227%0.26514%0.144SC..EExtended strand (participates in β ladder)trans-155.1144.4-174.4167.7-177.3-71-167.70110.8L296 V308 T405 L406L296-K306 HydrophobicContact CB-CB 3.9Å; L296-K306 HydrophobicContact CD2-CB 4.09Å; L296-K306 HydrophobicContact CD2-CD 4.15Å; L296-K306 PolarHBondContact N-O 3.32Å; L296-K306 PolarHBondContact O-N 2.96Å; K306-V308 HydrophobicContact CD-CG2 4.47Å; K306-V308 HydrophobicContact CG-CG2 4.41Å; K306-T405 HydrophobicContact CD-CG2 3.34Å; K306-T405 VanDerWaalsContact CE-CG2 3.46Å; K306-T405 HydrophobicContact CG-CG2 3.57Å; K306-L406 VanDerWaalsContact CA-O 3.31Å; K306-L406 WeakPolarHBondContact CA-O 3.38Å; K306-L406 WeakPolarHBondContact CG-O 3.06Å
307F98.1Very high94.3Very high0 Ų030.9 Ų30.90%015%0.154CC..EExtended strand (participates in β ladder)trans-112.4146.7167.5-58.4-78.3000109.8L213 V239 F241 D294 I295 V304 T405 L406L213-F307 HydrophobicContact CD1-CB 4.04Å; L213-F307 HydrophobicContact CD1-CD1 3.42Å; L213-F307 VanDerWaalsContact CD1-CD1 3.42Å; L213-F307 HydrophobicContact CD1-CD2 4.41Å; L213-F307 HydrophobicContact CD1-CE1 3.89Å; L213-F307 HydrophobicContact CD1-CG 3.71Å; L213-F307 HydrophobicContact CG-CB 4.49Å; L213-F307 HydrophobicContact CG-CD1 3.94Å; L213-F307 HydrophobicContact CG-CD2 4.14Å; L213-F307 HydrophobicContact CG-CE1 4.13Å; L213-F307 HydrophobicContact CG-CE2 4.33Å; L213-F307 HydrophobicContact CG-CG 3.94Å; L213-F307 HydrophobicContact CG-CZ 4.31Å; V239-F307 HydrophobicContact CB-CE1 4.39Å; V239-F307 HydrophobicContact CB-CZ 4.47Å; V239-F307 HydrophobicContact CG1-CE1 3.86Å; V239-F307 HydrophobicContact CG1-CZ 3.94Å; F241-F307 HydrophobicContact CD1-CD2 4.2Å; F241-F307 AromaticContact CD1-CE2 3.81Å; F241-F307 HydrophobicContact CD1-CE2 3.81Å; F241-F307 HydrophobicContact CD2-CE2 4.29Å; F241-F307 AromaticContact CE1-CD2 3.48Å; F241-F307 HydrophobicContact CE1-CD2 3.48Å; F241-F307 VanDerWaalsContact CE1-CD2 3.48Å; F241-F307 AromaticContact CE1-CE2 3.56Å; F241-F307 HydrophobicContact CE1-CE2 3.56Å; F241-F307 HydrophobicContact CE2-CD2 4.18Å; F241-F307 HydrophobicContact CE2-CE2 4.07Å; F241-F307 HydrophobicContact CG-CE2 4.16Å; F241-F307 AromaticContact CZ-CD2 3.48Å; F241-F307 HydrophobicContact CZ-CD2 3.48Å; F241-F307 VanDerWaalsContact CZ-CD2 3.48Å; F241-F307 AromaticContact CZ-CE2 3.72Å; F241-F307 HydrophobicContact CZ-CE2 3.72Å; D294-F307 CarbonylContact O-C 3.58Å; D294-F307 WeakPolarHBondContact O-CA 3.24Å; I295-F307 HydrophobicContact CB-CD1 4.49Å; I295-F307 HydrophobicContact CD1-CD1 4.39Å; I295-F307 HydrophobicContact CD1-CE1 4.15Å; I295-F307 HydrophobicContact CG1-CD1 3.96Å; I295-F307 HydrophobicContact CG1-CE1 4.16Å; I295-F307 HydrophobicContact CG2-CD1 4.2Å; I295-F307 HydrophobicContact CG2-CE1 4Å; V304-F307 HydrophobicContact CG1-CD1 4.45Å; V304-F307 HydrophobicContact CG1-CE1 3.76Å; V304-F307 HydrophobicContact CG1-CE2 3.95Å; V304-F307 HydrophobicContact CG1-CZ 3.48Å; V304-F307 VanDerWaalsContact CG1-CZ 3.48Å; F307-T405 CarbonylContact O-C 3.58Å; F307-T405 WeakPolarHBondContact O-CA 3.49Å; F307-L406 HydrophobicContact CB-CB 4.26Å; F307-L406 HydrophobicContact CB-CD1 4.25Å; F307-L406 HydrophobicContact CB-CG 4.43Å; F307-L406 PolarHBondContact N-O 3.12Å; F307-L406 PolarHBondContact O-N 3.04Å
308V98.2Very high94.1Very high13 Ų1332.1 Ų32.18%0.07916%0.16CC..EExtended strand (participates in β ladder)trans-126.4124.2169.5-169.90000108.2F285 V293 D294 K306 V404 T405F285-V308 HydrophobicContact CE1-CG2 4.49Å; V293-V308 CarbonylContact C-O 3.46Å; V293-V308 VanDerWaalsContact CA-O 3.31Å; V293-V308 WeakPolarHBondContact CA-O 3.49Å; D294-V308 HydrophobicContact CB-CB 4.06Å; D294-V308 HydrophobicContact CB-CG2 4.36Å; D294-V308 PolarHBondContact N-O 2.64Å; D294-V308 PolarHBondContact O-N 2.79Å; K306-V308 HydrophobicContact CD-CG2 4.47Å; K306-V308 HydrophobicContact CG-CG2 4.41Å; V308-V404 WeakPolarHBondContact CA-O 3.44Å; V308-T405 HydrophobicContact CG2-CG2 4.4Å
309L98.5Very high94.2Very high0 Ų032.6 Ų32.60%016%0.161CC..EExtended strand (participates in β ladder)trans-106.2122.6179.7-50.3-179.9000108.6V201 V203 L213 V293 F327 S403 V404 L406V201-L309 HydrophobicContact CG1-CD2 4.3Å; V203-L309 HydrophobicContact CG2-CD1 3.7Å; L213-L309 HydrophobicContact CD1-CD2 3.94Å; L213-L309 HydrophobicContact CD2-CD1 4.48Å; L213-L309 HydrophobicContact CD2-CD2 4.17Å; V293-L309 HydrophobicContact CG1-CD2 4.21Å; V293-L309 HydrophobicContact CG2-CD2 3.79Å; L309-F327 HydrophobicContact CB-CD1 3.93Å; L309-F327 HydrophobicContact CB-CE1 4.46Å; L309-F327 HydrophobicContact CD1-CB 3.79Å; L309-F327 HydrophobicContact CD1-CD1 4.16Å; L309-F327 HydrophobicContact CD1-CG 4.04Å; L309-S403 CarbonylContact O-C 3.53Å; L309-S403 WeakPolarHBondContact O-CA 3.29Å; L309-S403 WeakPolarHBondContact O-CB 3.48Å; L309-V404 PolarHBondContact N-O 2.91Å; L309-V404 PolarHBondContact O-N 2.93Å; L309-L406 HydrophobicContact CD1-CD1 4.25Å
310H98.1Very high94.5Very high8 Ų834.1 Ų34.14%0.03717%0.169CC..EExtended strand (participates in β ladder)trans-104.4131.3-175.2-62.4-82.4000111.6G292 D294 Y322 C325G292-H310 PolarHBondContact O-N 3.37Å; D294-H310 IonicContact OD2-CD2 2.76Å; D294-H310 IonicContact OD2-CE1 2.79Å; D294-H310 IonicContact OD2-NE2 2.64Å; D294-H310 PolarHBondContact OD2-NE2 2.77Å; H310-Y322 HydrophobicContact CB-CD1 4.43Å; H310-Y322 HydrophobicContact CB-CD2 4.25Å; H310-Y322 HydrophobicContact CB-CG 3.96Å; H310-Y322 AromaticContact CD2-CD1 3.57Å; H310-Y322 AromaticContact CD2-CE1 3.59Å; H310-Y322 AromaticContact CD2-CG 3.82Å; H310-Y322 AromaticContact CD2-CZ 3.86Å; H310-Y322 AromaticContact CE1-CE2 3.97Å; H310-Y322 AromaticContact CG-CD2 3.9Å; H310-Y322 AromaticContact CG-CG 3.88Å; H310-Y322 AromaticContact NE2-CE1 3.71Å; H310-Y322 AromaticContact NE2-CE2 3.9Å; H310-Y322 AromaticContact NE2-CZ 3.59Å; H310-C325 WeakPolarHBondContact O-CB 3.06Å; H310-C325 PolarHBondContact O-N 2.99Å
311T96.9Very high94.8Very high0 Ų033 Ų330%016%0.161CC..  trans-90.9-13.8-178.462.90000113.8Y313 R324 F327 T347 I401 A402T311-Y313 HydrophobicContact CG2-CE2 4.46Å; T311-Y313 PolarHBondContact O-N 3.38Å; T311-Y313 WeakPolarHBondContact OG1-CD2 3.47Å; T311-R324 WeakPolarHBondContact O-CG 3.09Å; T311-R324 PolarHBondContact O-NE 2.87Å; T311-R324 PolarHBondContact O-NH2 2.88Å; T311-F327 HydrophobicContact CG2-CE1 3.63Å; T311-F327 HydrophobicContact CG2-CZ 4.28Å; T311-T347 HydrophobicContact CG2-CG2 3.82Å; T311-I401 WeakPolarHBondContact CB-O 3.5Å; T311-I401 HydrophobicContact CG2-CG2 4.46Å; T311-I401 WeakPolarHBondContact CG2-O 3.47Å; T311-I401 PolarHBondContact OG1-O 3.32Å; T311-A402 PolarHBondContact N-O 2.81Å; T311-A402 WeakPolarHBondContact OG1-CA 3.21Å; T311-A402 PolarHBondContact OG1-O 3.43Å
312N95.9Very high95Very high11 Ų1130 Ų306%0.05914%0.141CC..  trans55.440.4177.5-162.446.9000114.6Q74 F319 N320 Y322 R324Q74-N312 PolarHBondContact NE2-O 2.85Å; Q74-N312 PolarHBondContact OE1-ND2 3.38Å; N312-F319 WeakPolarHBondContact O-CD2 3.19Å; N312-F319 WeakPolarHBondContact OD1-CA 3.28Å; N312-N320 PolarHBondContact OD1-N 2.84Å; N312-Y322 PolarHBondContact ND2-O 3.02Å; N312-Y322 VanDerWaalsContact ND2-O 3.07Å; N312-Y322 PolarHBondContact OD1-O 2.88Å; N312-R324 HydrophobicContact CB-CB 4.27Å
313Y95.4Very high95.1Very high1 Ų127 Ų270%0.00413%0.127CC..  trans-69.9142.8169.8-76.3-71.7000111.9P51 L52 T311 H316 F319 R324 T347 H400 I401P51-Y313 HydrophobicContact CB-CD1 3.99Å; P51-Y313 HydrophobicContact CB-CE1 4.49Å; P51-Y313 HydrophobicContact CG-CD1 3.68Å; P51-Y313 HydrophobicContact CG-CE1 3.99Å; L52-Y313 HydrophobicContact CD1-CE1 4.3Å; L52-Y313 HydrophobicContact CD2-CE1 3.78Å; L52-Y313 HydrophobicContact CG-CE1 3.91Å; T311-Y313 HydrophobicContact CG2-CE2 4.46Å; T311-Y313 PolarHBondContact O-N 3.38Å; T311-Y313 WeakPolarHBondContact OG1-CD2 3.47Å; Y313-H316 PolarHBondContact O-N 2.84Å; Y313-F319 VanDerWaalsContact C-CD2 3.48Å; Y313-F319 WeakPolarHBondContact O-CD2 3.31Å; Y313-R324 PolarHBondContact OH-NH1 2.81Å; Y313-T347 PolarHBondContact OH-O 2.91Å; Y313-H400 HydrophobicContact CD2-CB 3.98Å; Y313-H400 AromaticContact CE1-ND1 3.71Å; Y313-H400 HydrophobicContact CE2-CB 4.01Å; Y313-H400 AromaticContact CE2-ND1 3.86Å; Y313-H400 HydrophobicContact CG-CB 4.38Å; Y313-H400 AromaticContact CZ-ND1 3.42Å; Y313-I401 WeakPolarHBondContact CD2-O 3.25Å
314P93.8Very high95.1Very high3 Ų324 Ų242%0.01911%0.114CC..THydrogen-bonded Turntrans-62.1150.616833.9-40.1000109.8Y46 P51 L56 H316 F319 M396Y46-P314 HydrophobicContact CD1-CB 4.03Å; Y46-P314 HydrophobicContact CD2-CB 3.54Å; Y46-P314 HydrophobicContact CD2-CG 3.6Å; Y46-P314 HydrophobicContact CE1-CB 4.31Å; Y46-P314 HydrophobicContact CE2-CB 3.87Å; Y46-P314 HydrophobicContact CE2-CG 4.22Å; Y46-P314 HydrophobicContact CG-CB 3.63Å; Y46-P314 HydrophobicContact CG-CG 3.93Å; P51-P314 HydrophobicContact CB-CG 3.92Å; L56-P314 HydrophobicContact CD2-CB 4.01Å; L56-P314 HydrophobicContact CD2-CG 3.92Å; P314-H316 VanDerWaalsContact C-N 3.28Å; P314-F319 HydrophobicContact CB-CD1 4.48Å; P314-F319 HydrophobicContact CB-CD2 4.32Å; P314-F319 HydrophobicContact CB-CE1 4.2Å; P314-F319 HydrophobicContact CB-CE2 4.03Å; P314-F319 HydrophobicContact CB-CZ 3.96Å; P314-M396 WeakPolarHBondContact O-CE 3.36Å
315G90.4Very high95.2Very high10 Ų1023.8 Ų23.810%0.10311%0.113CC..THydrogen-bonded Turntrans81.93.9-173.700000114.1F380 M396G315-F380 WeakPolarHBondContact O-CB 3.18Å; G315-F380 VanDerWaalsContact O-CG 3.29Å; G315-F380 WeakPolarHBondContact O-CG 2.95Å; G315-M396 WeakPolarHBondContact O-CE 3.44Å
316H93.2Very high95.3Very high7 Ų721.9 Ų21.93%0.03211%0.105CC..SBendtrans-100.6148166.9-172.9-105.8000110.8Y313 P314 N318 F319 R370 E394 M396 A402Y313-H316 PolarHBondContact O-N 2.84Å; P314-H316 VanDerWaalsContact C-N 3.28Å; H316-N318 VanDerWaalsContact C-N 3.25Å; H316-N318 PolarHBondContact ND1-N 3.1Å; H316-N318 VanDerWaalsContact ND1-N 3.11Å; H316-N318 PolarHBondContact O-N 3.46Å; H316-F319 WeakPolarHBondContact O-CB 3.39Å; H316-F319 PolarHBondContact O-N 2.87Å; H316-R370 VanDerWaalsContact CE1-CZ 3.48Å; H316-R370 PolarHBondContact CE1-NH1 3.4Å; H316-R370 PolarHBondContact CE1-NH2 2.82Å; H316-R370 PolarHBondContact NE2-NH2 2.88Å; H316-E394 IonicContact CD2-OE1 2.93Å; H316-E394 IonicContact CE1-OE1 3.6Å; H316-E394 IonicContact CE1-OE2 2.86Å; H316-E394 IonicContact NE2-OE1 3.44Å; H316-E394 PolarHBondContact NE2-OE1 3.03Å; H316-E394 IonicContact NE2-OE2 3.7Å; H316-M396 HydrophobicContact CB-CE 4.38Å; H316-M396 HydrophobicContact CB-SD 3.99Å; H316-A402 HydrophobicContact CB-CB 4.49Å; H316-A402 WeakPolarHBondContact CD2-CB 3.4Å; H316-A402 WeakPolarHBondContact NE2-CB 3.33Å
317Y90.7Very high95.4Very high65 Ų6519 Ų1926%0.2559%0.093SC..THydrogen-bonded Turntrans-57.9-34.4-179.5178.5-90.3000113.9F319 R370 N376 N378Y317-F319 VanDerWaalsContact C-N 3.29Å; Y317-R370 VanDerWaalsContact CB-CD 3.5Å; Y317-R370 VanDerWaalsContact CD1-NH1 3.35Å; Y317-R370 HydrophobicContact CD2-CB 4.24Å; Y317-R370 HydrophobicContact CG-CB 4.3Å; Y317-N376 VanDerWaalsContact CE2-OD1 3.26Å; Y317-N376 WeakPolarHBondContact CE2-OD1 3.19Å; Y317-N376 PolarHBondContact OH-ND2 3.19Å; Y317-N376 PolarHBondContact OH-OD1 3.42Å; Y317-N378 HydrophobicContact CD2-CB 3.68Å; Y317-N378 HydrophobicContact CE2-CB 4.02Å
318N92Very high95.4Very high25 Ų2524.1 Ų24.113%0.13412%0.115CC..THydrogen-bonded Turntrans-88.67.9178.9-72.1-18000113.4H316 N320 I321 Y322 R370H316-N318 VanDerWaalsContact C-N 3.25Å; H316-N318 PolarHBondContact ND1-N 3.1Å; H316-N318 VanDerWaalsContact ND1-N 3.11Å; H316-N318 PolarHBondContact O-N 3.46Å; N318-N320 PolarHBondContact O-N 2.76Å; N318-I321 HydrophobicContact CB-CD1 4.41Å; N318-I321 WeakPolarHBondContact O-CB 3.23Å; N318-I321 PolarHBondContact O-N 2.85Å; N318-I321 VanDerWaalsContact O-N 3.07Å; N318-Y322 HydrophobicContact CB-CD2 4.05Å; N318-Y322 HydrophobicContact CB-CE2 4.04Å; N318-R370 PolarHBondContact ND2-NH1 2.84Å; N318-R370 PolarHBondContact OD1-NH1 2.94Å
319F93.8Very high95.2Very high40 Ų4023.5 Ų23.518%0.17511%0.111CC..THydrogen-bonded Turntrans-54.8137.6-178.8178.2-117.6000111.2L25 L56 N312 Y313 P314 H316 Y317 I321L25-F319 HydrophobicContact CD2-CE1 4.29Å; L25-F319 HydrophobicContact CD2-CE2 4.14Å; L25-F319 HydrophobicContact CD2-CZ 3.5Å; L56-F319 HydrophobicContact CD2-CZ 4.24Å; N312-F319 WeakPolarHBondContact O-CD2 3.19Å; N312-F319 WeakPolarHBondContact OD1-CA 3.28Å; Y313-F319 VanDerWaalsContact C-CD2 3.48Å; Y313-F319 WeakPolarHBondContact O-CD2 3.31Å; P314-F319 HydrophobicContact CB-CD1 4.48Å; P314-F319 HydrophobicContact CB-CD2 4.32Å; P314-F319 HydrophobicContact CB-CE1 4.2Å; P314-F319 HydrophobicContact CB-CE2 4.03Å; P314-F319 HydrophobicContact CB-CZ 3.96Å; H316-F319 WeakPolarHBondContact O-CB 3.39Å; H316-F319 PolarHBondContact O-N 2.87Å; Y317-F319 VanDerWaalsContact C-N 3.29Å; F319-I321 PolarHBondContact O-N 2.93Å
320N94.2Very high94.9Very high38 Ų3825.5 Ų25.520%0.20313%0.125CC..THydrogen-bonded Turntrans67.13.4-178.6-162.864.8000115.5A26 V29 N312 N318A26-N320 WeakPolarHBondContact CA-OD1 3.45Å; A26-N320 PolarHBondContact N-OD1 3.29Å; V29-N320 WeakPolarHBondContact CG1-ND2 3.19Å; N312-N320 PolarHBondContact OD1-N 2.84Å; N318-N320 PolarHBondContact O-N 2.76Å
321I94.3Very high94.5Very high77 Ų7725.4 Ų25.440%0.39512%0.124SC..THydrogen-bonded Turntrans-82.3-39.3168.2-58.7179.9000110.3F289 N318 F319F289-I321 WeakPolarHBondContact CB-O 3.25Å; F289-I321 HydrophobicContact CD1-CG2 3.9Å; F289-I321 HydrophobicContact CE1-CG2 3.75Å; F289-I321 HydrophobicContact CZ-CG2 4.34Å; N318-I321 HydrophobicContact CB-CD1 4.41Å; N318-I321 WeakPolarHBondContact O-CB 3.23Å; N318-I321 PolarHBondContact O-N 2.85Å; N318-I321 VanDerWaalsContact O-N 3.07Å; F319-I321 PolarHBondContact O-N 2.93Å
322Y96.1Very high93.9Very high19 Ų1927.9 Ų27.98%0.07515%0.145CC..SBendtrans-110.4149.4-175.6-63.5-88.8000110.9F289 D294 H310 N312 N318F289-Y322 AromaticContact CD1-CD1 3.79Å; F289-Y322 HydrophobicContact CD1-CD1 3.79Å; F289-Y322 AromaticContact CD1-CE1 3.47Å; F289-Y322 HydrophobicContact CD1-CE1 3.47Å; F289-Y322 VanDerWaalsContact CD1-CE1 3.47Å; F289-Y322 HydrophobicContact CD1-CG 4.48Å; F289-Y322 AromaticContact CD1-CZ 3.93Å; F289-Y322 AromaticContact CE1-CE1 3.86Å; F289-Y322 HydrophobicContact CE1-CE1 3.86Å; F289-Y322 AromaticContact CE1-CZ 3.9Å; D294-Y322 VanDerWaalsContact OD1-CE1 3.24Å; D294-Y322 WeakPolarHBondContact OD1-CE1 3.43Å; D294-Y322 PolarHBondContact OD1-OH 3.05Å; D294-Y322 PolarHBondContact OD2-OH 3.03Å; H310-Y322 HydrophobicContact CB-CD1 4.43Å; H310-Y322 HydrophobicContact CB-CD2 4.25Å; H310-Y322 HydrophobicContact CB-CG 3.96Å; H310-Y322 AromaticContact CD2-CD1 3.57Å; H310-Y322 AromaticContact CD2-CE1 3.59Å; H310-Y322 AromaticContact CD2-CG 3.82Å; H310-Y322 AromaticContact CD2-CZ 3.86Å; H310-Y322 AromaticContact CE1-CE2 3.97Å; H310-Y322 AromaticContact CG-CD2 3.9Å; H310-Y322 AromaticContact CG-CG 3.88Å; H310-Y322 AromaticContact NE2-CE1 3.71Å; H310-Y322 AromaticContact NE2-CE2 3.9Å; H310-Y322 AromaticContact NE2-CZ 3.59Å; N312-Y322 PolarHBondContact ND2-O 3.02Å; N312-Y322 VanDerWaalsContact ND2-O 3.07Å; N312-Y322 PolarHBondContact OD1-O 2.88Å; N318-Y322 HydrophobicContact CB-CD2 4.05Å; N318-Y322 HydrophobicContact CB-CE2 4.04Å
323H95.9Very high93.2Very high29 Ų2927.8 Ų27.813%0.13415%0.145CC..  trans-69.3149157.3-161.857000109F289 T290 G292 C325F289-H323 WeakPolarHBondContact O-CB 3.47Å; F289-H323 PolarHBondContact O-N 2.88Å; T290-H323 WeakPolarHBondContact O-CB 3.33Å; G292-H323 WeakPolarHBondContact CA-O 3.03Å; H323-C325 PolarHBondContact O-N 2.94Å
324R96.4Very high91.7Very high3 Ų336.8 Ų36.81%0.01118%0.183CC..  trans-62.7121.9176.3175.9174.9-63.5-105.5-5.5109.4F72 T311 N312 Y313 E326 T347F72-R324 WeakPolarHBondContact O-CD 3.35Å; F72-R324 PolarHBondContact O-NE 2.8Å; F72-R324 VanDerWaalsContact O-NE 3.17Å; T311-R324 WeakPolarHBondContact O-CG 3.09Å; T311-R324 PolarHBondContact O-NE 2.87Å; T311-R324 PolarHBondContact O-NH2 2.88Å; N312-R324 HydrophobicContact CB-CB 4.27Å; Y313-R324 PolarHBondContact OH-NH1 2.81Å; R324-E326 WeakPolarHBondContact CD-OE1 3.48Å; R324-E326 WeakPolarHBondContact CG-OE1 3.32Å; R324-E326 PolarHBondContact O-N 3.35Å; R324-T347 HydrophobicContact CG-CG2 3.73Å
325C97.3Very high90.2Very high0 Ų042.2 Ų42.20%021%0.207CC..  trans-78.5112171.2-177.60000109V201 H310 H323 F327 T347V201-C325 VanDerWaalsContact CG2-SG 3.59Å; H310-C325 WeakPolarHBondContact O-CB 3.06Å; H310-C325 PolarHBondContact O-N 2.99Å; H323-C325 PolarHBondContact O-N 2.94Å; C325-F327 VanDerWaalsContact C-N 3.27Å; C325-F327 PolarHBondContact O-N 3.36Å; C325-T347 WeakPolarHBondContact O-CG2 3.39Å; C325-T347 PolarHBondContact O-OG1 2.93Å
326E96.8Very high88.5Confident49 Ų4950.8 Ų50.823%0.22924%0.244CC..  trans-78.471.4174.1-67.4-58.714500110.8E199 S200 V201 R324 Y348E199-E326 WeakPolarHBondContact O-CB 3.33Å; S200-E326 CarbonylContact C-O 3.56Å; S200-E326 WeakPolarHBondContact CA-O 3.39Å; V201-E326 PolarHBondContact N-O 3.18Å; R324-E326 WeakPolarHBondContact CD-OE1 3.48Å; R324-E326 WeakPolarHBondContact CG-OE1 3.32Å; R324-E326 PolarHBondContact O-N 3.35Å; E326-Y348 PolarHBondContact OE1-OH 3.46Å; E326-Y348 WeakPolarHBondContact OE2-CE2 3.41Å; E326-Y348 PolarHBondContact OE2-OH 2.79Å; E326-Y348 VanDerWaalsContact OE2-OH 3.05Å
327F97.6Very high86.5Confident2 Ų258.4 Ų58.41%0.00929%0.285CS..EExtended strand (participates in β ladder)trans-86.4153.4-174.969.6-111.8000113.5V201 L309 T311 C325 I329 T346 T347 V404V201-F327 HydrophobicContact CB-CB 4.41Å; V201-F327 CarbonylContact O-C 3.49Å; V201-F327 WeakPolarHBondContact O-CA 3.49Å; L309-F327 HydrophobicContact CB-CD1 3.93Å; L309-F327 HydrophobicContact CB-CE1 4.46Å; L309-F327 HydrophobicContact CD1-CB 3.79Å; L309-F327 HydrophobicContact CD1-CD1 4.16Å; L309-F327 HydrophobicContact CD1-CG 4.04Å; T311-F327 HydrophobicContact CG2-CE1 3.63Å; T311-F327 HydrophobicContact CG2-CZ 4.28Å; C325-F327 VanDerWaalsContact C-N 3.27Å; C325-F327 PolarHBondContact O-N 3.36Å; F327-I329 HydrophobicContact CD2-CD1 3.75Å; F327-I329 HydrophobicContact CD2-CG1 3.67Å; F327-I329 HydrophobicContact CE2-CD1 3.7Å; F327-I329 HydrophobicContact CE2-CG1 4.03Å; F327-I329 HydrophobicContact CZ-CD1 4.45Å; F327-T346 WeakPolarHBondContact O-CA 3.44Å; F327-T347 PolarHBondContact N-OG1 3.19Å; F327-T347 PolarHBondContact O-N 3.39Å; F327-V404 HydrophobicContact CE1-CG2 3.91Å; F327-V404 HydrophobicContact CE2-CG2 4.27Å; F327-V404 HydrophobicContact CZ-CG2 3.58Å
328K97.6Very high84.5Confident106 Ų10659 Ų5946%0.46130%0.303SS..EExtended strand (participates in β ladder)trans-130.7122.7168.8-63.9176-174.1170.80109.7V201 V203 T344V201-K328 PolarHBondContact O-N 3.12Å; V203-K328 PolarHBondContact N-O 2.94Å; K328-T344 HydrophobicContact CB-CG2 3.99Å; K328-T344 HydrophobicContact CG-CG2 4.4Å
329I95.1Very high82.8Confident0 Ų061.2 Ų61.20%033%0.332CS..EExtended strand (participates in β ladder)trans-120.3109.7-178.1-53.8176.7000108.2V203 F327 L331 T344 C345 M391 V404V203-I329 HydrophobicContact CB-CB 4.5Å; V203-I329 HydrophobicContact CB-CG1 4.01Å; V203-I329 HydrophobicContact CB-CG2 4.49Å; V203-I329 HydrophobicContact CG2-CD1 4.32Å; V203-I329 HydrophobicContact CG2-CG1 3.65Å; F327-I329 HydrophobicContact CD2-CD1 3.75Å; F327-I329 HydrophobicContact CD2-CG1 3.67Å; F327-I329 HydrophobicContact CE2-CD1 3.7Å; F327-I329 HydrophobicContact CE2-CG1 4.03Å; F327-I329 HydrophobicContact CZ-CD1 4.45Å; I329-L331 HydrophobicContact CG2-CD2 3.75Å; I329-L331 HydrophobicContact CG2-CG 4.47Å; I329-L331 PolarHBondContact O-N 2.83Å; I329-T344 WeakPolarHBondContact O-CA 3.41Å; I329-C345 HydrophobicContact CB-CB 4.22Å; I329-C345 PolarHBondContact N-O 2.86Å; I329-C345 PolarHBondContact O-N 3.07Å; I329-M391 HydrophobicContact CD1-SD 4.42Å; I329-M391 HydrophobicContact CG2-CE 4.08Å; I329-M391 HydrophobicContact CG2-SD 3.7Å; I329-V404 HydrophobicContact CD1-CB 4.25Å; I329-V404 HydrophobicContact CD1-CG1 3.81Å; I329-V404 HydrophobicContact CD1-CG2 4.19Å
330P92.4Very high81.1Confident43 Ų4363 Ų6328%0.27936%0.362SS..EExtended strand (participates in β ladder)trans-68119.3169.623.5-25.9000108.9V203 R205 T342V203-P330 WeakPolarHBondContact O-CD 3.31Å; R205-P330 WeakPolarHBondContact CD-O 3.26Å; R205-P330 HydrophobicContact CG-CG 4.07Å; R205-P330 PolarHBondContact NH1-O 2.65Å; P330-T342 HydrophobicContact CB-CG2 3.45Å; P330-T342 VanDerWaalsContact CB-CG2 3.45Å
331L88.9Confident80Confident6 Ų665.2 Ų65.23%0.03137%0.371CS..EExtended strand (participates in β ladder)trans-103.3132177.8-63.1-176.7000110.1I329 T342 E343 C345 I354 M391 F393I329-L331 HydrophobicContact CG2-CD2 3.75Å; I329-L331 HydrophobicContact CG2-CG 4.47Å; I329-L331 PolarHBondContact O-N 2.83Å; L331-T342 CarbonylContact O-C 3.41Å; L331-T342 VanDerWaalsContact O-CA 3.3Å; L331-T342 WeakPolarHBondContact O-CA 3.46Å; L331-E343 WeakPolarHBondContact CA-O 3.44Å; L331-E343 WeakPolarHBondContact CB-O 3.34Å; L331-E343 PolarHBondContact N-O 2.86Å; L331-E343 PolarHBondContact O-N 2.86Å; L331-C345 HydrophobicContact CD1-CB 3.56Å; L331-C345 HydrophobicContact CG-CB 3.87Å; L331-I354 HydrophobicContact CD1-CG2 3.85Å; L331-M391 HydrophobicContact CD2-CE 3.67Å; L331-F393 HydrophobicContact CD2-CZ 4.44Å
332A83.9Confident79.3Confident52 Ų5265.6 Ų65.643%0.4338%0.377SS..EExtended strand (participates in β ladder)trans-79.6122174.400000109.3Q389A332-Q389 PolarHBondContact O-NE2 2.71Å
333V80.6Confident78.8Confident9 Ų967.7 Ų67.76%0.05539%0.388CS..EExtended strand (participates in β ladder)trans-108.4135.2-178.7179.70000109.9K335 Q341 E343 L357V333-K335 HydrophobicContact CG1-CG 4.24Å; V333-Q341 PolarHBondContact N-O 3.09Å; V333-E343 HydrophobicContact CG2-CB 3.86Å; V333-E343 HydrophobicContact CG2-CG 3.75Å; V333-L357 WeakPolarHBondContact CG1-O 3.36Å; V333-L357 HydrophobicContact CG2-CB 4.39Å
334K65.9Low78.6Confident189 Ų18970.1 Ų70.182%0.82241%0.405SS*.  trans-97.899.4170.5-70.9-173.5178.8-177.10108.6
335K60.7Low78.5Confident118 Ų11870.1 Ų70.151%0.51341%0.405SS..  trans-97.9137.8163.4-80.6-177.7179.4170.50108.8V333 N337V333-K335 HydrophobicContact CG1-CG 4.24Å; K335-N337 PolarHBondContact O-N 3.1Å
336E55.8Low78.5Confident190 Ų19072.1 Ų72.189%0.88842%0.417SS*.THydrogen-bonded Turntrans-63.6-8.7-169.9-71-173.7150.900115.4
337N51.1Low78.4Confident167 Ų16769.8 Ų69.889%0.89341%0.406SS*.THydrogen-bonded Turntrans-143.121.6-172-85.2-35.3000117.7K335K335-N337 PolarHBondContact O-N 3.1Å
338A49.2Very low78.3Confident76 Ų7672.6 Ų72.663%0.62842%0.417SS*.SBendtrans-154.9149.8166.900000111
339G54.6Low78.1Confident72 Ų7268.9 Ų68.974%0.74240%0.404SS*.SBendtrans-47.8150.8-179.400000113.6Q341G339-Q341 PolarHBondContact O-N 3.34Å
340G59.9Low78.1Confident77 Ų7772.9 Ų72.979%0.79442%0.422SS*.  trans-43104.4-167.600000114.6
341Q69.8Low78.1Confident85 Ų8570.9 Ų70.940%0.39741%0.409SS..EExtended strand (participates in β ladder)trans-81.8136.5174.4-172.5171.7-1.300108.9V333 G339 E343V333-Q341 PolarHBondContact N-O 3.09Å; G339-Q341 PolarHBondContact O-N 3.34Å; Q341-E343 PolarHBondContact NE2-OE1 2.89Å
342T79.1Confident78.2Confident86 Ų8673.6 Ų73.653%0.52842%0.423SS..EExtended strand (participates in β ladder)trans-104123.2174.2-57.20000108.8P330 L331P330-T342 HydrophobicContact CB-CG2 3.45Å; P330-T342 VanDerWaalsContact CB-CG2 3.45Å; L331-T342 CarbonylContact O-C 3.41Å; L331-T342 VanDerWaalsContact O-CA 3.3Å; L331-T342 WeakPolarHBondContact O-CA 3.46Å
343E86.9Confident78.5Confident63 Ų6375.6 Ų75.629%0.29443%0.427SS..EExtended strand (participates in β ladder)trans-105.9140.7175.1-73.7-61.1151.700109.9L331 V333 Q341 L357L331-E343 WeakPolarHBondContact CA-O 3.44Å; L331-E343 WeakPolarHBondContact CB-O 3.34Å; L331-E343 PolarHBondContact N-O 2.86Å; L331-E343 PolarHBondContact O-N 2.86Å; V333-E343 HydrophobicContact CG2-CB 3.86Å; V333-E343 HydrophobicContact CG2-CG 3.75Å; Q341-E343 PolarHBondContact NE2-OE1 2.89Å; E343-L357 HydrophobicContact CB-CD1 4.2Å; E343-L357 HydrophobicContact CG-CD1 4.21Å; E343-L357 HydrophobicContact CG-CD2 4.39Å
344T91.6Very high78.8Confident80 Ų8075.5 Ų75.549%0.49143%0.426SS..EExtended strand (participates in β ladder)trans-94.7111.8-178-58.10000110.8K328 I329 T346K328-T344 HydrophobicContact CB-CG2 3.99Å; K328-T344 HydrophobicContact CG-CG2 4.4Å; I329-T344 WeakPolarHBondContact O-CA 3.41Å; T344-T346 HydrophobicContact CG2-CG2 4.15Å
345C93.9Very high79.7Confident2 Ų269.9 Ų69.91%0.01440%0.403CS..EExtended strand (participates in β ladder)trans-77.8133.9166.3174.60000109.6I329 L331 I354I329-C345 HydrophobicContact CB-CB 4.22Å; I329-C345 PolarHBondContact N-O 2.86Å; I329-C345 PolarHBondContact O-N 3.07Å; L331-C345 HydrophobicContact CD1-CB 3.56Å; L331-C345 HydrophobicContact CG-CB 3.87Å; C345-I354 HydrophobicContact CB-CD1 4.33Å; C345-I354 WeakPolarHBondContact SG-CD1 3.28Å
346T96.2Very high80.7Confident42 Ų4271.6 Ų71.626%0.25841%0.412SS..EExtended strand (participates in β ladder)trans-122.7171.7179.968.30000110.5F327 T344 Y348 S349F327-T346 WeakPolarHBondContact O-CA 3.44Å; T344-T346 HydrophobicContact CG2-CG2 4.15Å; T346-Y348 PolarHBondContact O-N 3.19Å; T346-Y348 PolarHBondContact OG1-N 2.72Å; T346-S349 PolarHBondContact N-OG 2.65Å; T346-S349 WeakPolarHBondContact O-CB 3.47Å; T346-S349 PolarHBondContact O-N 3.18Å; T346-S349 PolarHBondContact O-OG 3.03Å; T346-S349 PolarHBondContact OG1-N 3.46Å; T346-S349 PolarHBondContact OG1-OG 2.87Å
347T94.7Very high81.7Confident1 Ų165.4 Ų65.41%0.00639%0.385CS..THydrogen-bonded Turntrans-53.3-22.9171.5-51.70000113.8T311 Y313 R324 C325 F327T311-T347 HydrophobicContact CG2-CG2 3.82Å; Y313-T347 PolarHBondContact OH-O 2.91Å; R324-T347 HydrophobicContact CG-CG2 3.73Å; C325-T347 WeakPolarHBondContact O-CG2 3.39Å; C325-T347 PolarHBondContact O-OG1 2.93Å; F327-T347 PolarHBondContact N-OG1 3.19Å; F327-T347 PolarHBondContact O-N 3.39Å
348Y95.8Very high82.5Confident61 Ų6158.8 Ų58.824%0.23935%0.349CS..THydrogen-bonded Turntrans-101.2-4.3-176.7-51.5-68.1000113.6L52 F72 E326 T346L52-Y348 HydrophobicContact CD1-CD1 3.75Å; L52-Y348 HydrophobicContact CD1-CG 4.46Å; L52-Y348 HydrophobicContact CD2-CD1 3.98Å; L52-Y348 HydrophobicContact CD2-CE1 4.12Å; F72-Y348 HydrophobicContact CB-CE1 4.26Å; F72-Y348 AromaticContact CD1-CD1 3.85Å; F72-Y348 HydrophobicContact CD1-CD1 3.85Å; F72-Y348 AromaticContact CD1-CE1 3.47Å; F72-Y348 HydrophobicContact CD1-CE1 3.47Å; F72-Y348 VanDerWaalsContact CD1-CE1 3.47Å; F72-Y348 HydrophobicContact CD1-CE2 4.4Å; F72-Y348 HydrophobicContact CD1-CG 4.42Å; F72-Y348 AromaticContact CD1-CZ 3.78Å; F72-Y348 HydrophobicContact CE1-CD1 4.16Å; F72-Y348 HydrophobicContact CE1-CE1 4.24Å; F72-Y348 HydrophobicContact CG-CE1 4.28Å; E326-Y348 PolarHBondContact OE1-OH 3.46Å; E326-Y348 WeakPolarHBondContact OE2-CE2 3.41Å; E326-Y348 PolarHBondContact OE2-OH 2.79Å; E326-Y348 VanDerWaalsContact OE2-OH 3.05Å; T346-Y348 PolarHBondContact O-N 3.19Å; T346-Y348 PolarHBondContact OG1-N 2.72Å
349S94.5Very high82.8Confident27 Ų2758.2 Ų58.219%0.18935%0.351CS..  trans-66.6137.6177.5-62.30000110.9T346T346-S349 PolarHBondContact N-OG 2.65Å; T346-S349 WeakPolarHBondContact O-CB 3.47Å; T346-S349 PolarHBondContact O-N 3.18Å; T346-S349 PolarHBondContact O-OG 3.03Å; T346-S349 PolarHBondContact OG1-N 3.46Å; T346-S349 PolarHBondContact OG1-OG 2.87Å
350K93.8Very high83.1Confident84 Ų8461.4 Ų61.437%0.36535%0.346SS..BIsolated β-bridgetrans-85.2147169.7-71-166.3173-167.10110.6N353 I354K350-N353 PolarHBondContact O-N 3.4Å; K350-I354 PolarHBondContact O-N 2.94Å
351W92.7Very high82.9Confident2 Ų263.5 Ų63.51%0.00835%0.345CS..Hα-helixtrans-62.5-43-178.7179.9-106.2000112.7N353 I354 Q355 V362 F386 F393 V395 N399W351-N353 VanDerWaalsContact C-N 3.31Å; W351-N353 PolarHBondContact O-N 3.31Å; W351-I354 HydrophobicContact CE3-CB 4.49Å; W351-I354 HydrophobicContact CE3-CD1 4.47Å; W351-I354 HydrophobicContact CZ3-CG2 4.21Å; W351-I354 CarbonylContact O-C 3.46Å; W351-I354 WeakPolarHBondContact O-CA 3.38Å; W351-I354 WeakPolarHBondContact O-CB 3.24Å; W351-I354 PolarHBondContact O-N 3.1Å; W351-Q355 VanDerWaalsContact NE1-OE1 3.09Å; W351-Q355 PolarHBondContact O-N 3.45Å; W351-V362 HydrophobicContact CZ2-CG1 4.49Å; W351-V362 HydrophobicContact CZ2-CG2 4.38Å; W351-F386 HydrophobicContact CD2-CD2 4.18Å; W351-F386 AromaticContact CE2-CD2 3.6Å; W351-F386 AromaticContact CE2-CE2 3.95Å; W351-F386 AromaticContact CE2-CG 3.62Å; W351-F386 HydrophobicContact CH2-CB 3.44Å; W351-F386 VanDerWaalsContact CH2-CB 3.44Å; W351-F386 HydrophobicContact CH2-CD2 4.43Å; W351-F386 AromaticContact CH2-CG 3.99Å; W351-F386 HydrophobicContact CH2-CG 3.99Å; W351-F386 HydrophobicContact CZ2-CB 3.25Å; W351-F386 AromaticContact CZ2-CD1 3.68Å; W351-F386 HydrophobicContact CZ2-CD1 3.68Å; W351-F386 AromaticContact CZ2-CD2 3.75Å; W351-F386 HydrophobicContact CZ2-CD2 3.75Å; W351-F386 HydrophobicContact CZ2-CE1 4.39Å; W351-F386 HydrophobicContact CZ2-CE2 4.46Å; W351-F386 AromaticContact CZ2-CG 3.29Å; W351-F386 HydrophobicContact CZ2-CG 3.29Å; W351-F386 HydrophobicContact CZ3-CB 4.35Å; W351-F386 AromaticContact NE1-CD1 3.98Å; W351-F386 AromaticContact NE1-CD2 3.76Å; W351-F386 AromaticContact NE1-CE1 3.82Å; W351-F386 AromaticContact NE1-CE2 3.6Å; W351-F386 AromaticContact NE1-CG 3.94Å; W351-F386 AromaticContact NE1-CZ 3.63Å; W351-F393 HydrophobicContact CE3-CB 3.91Å; W351-F393 HydrophobicContact CE3-CD1 4.31Å; W351-F393 HydrophobicContact CE3-CG 4.12Å; W351-F393 HydrophobicContact CH2-CB 4.14Å; W351-F393 HydrophobicContact CH2-CD2 4.22Å; W351-F393 HydrophobicContact CH2-CG 4.25Å; W351-F393 HydrophobicContact CZ3-CB 3.46Å; W351-F393 VanDerWaalsContact CZ3-CB 3.46Å; W351-F393 AromaticContact CZ3-CD1 3.91Å; W351-F393 HydrophobicContact CZ3-CD1 3.91Å; W351-F393 AromaticContact CZ3-CD2 3.73Å; W351-F393 HydrophobicContact CZ3-CD2 3.73Å; W351-F393 HydrophobicContact CZ3-CE2 4.46Å; W351-F393 AromaticContact CZ3-CG 3.42Å; W351-F393 HydrophobicContact CZ3-CG 3.42Å; W351-F393 VanDerWaalsContact CZ3-CG 3.42Å; W351-V395 HydrophobicContact CB-CB 4.46Å; W351-V395 HydrophobicContact CB-CG1 3.63Å; W351-V395 HydrophobicContact CB-CG2 3.91Å; W351-V395 HydrophobicContact CD2-CG2 3.7Å; W351-V395 HydrophobicContact CE3-CG2 3.89Å; W351-V395 HydrophobicContact CG-CB 4.43Å; W351-V395 HydrophobicContact CG-CG1 3.96Å; W351-V395 HydrophobicContact CG-CG2 3.7Å; W351-N399 PolarHBondContact N-O 3.2Å
352D91.2Very high82.7Confident62 Ų6261.2 Ų61.233%0.33234%0.337SS..Hα-helixtrans-57.7-44-179.2-58-25.6000112I354 Q355 E356 N399D352-I354 VanDerWaalsContact C-N 3.28Å; D352-I354 PolarHBondContact O-N 2.79Å; D352-Q355 WeakPolarHBondContact O-CB 3.39Å; D352-Q355 PolarHBondContact O-N 3.36Å; D352-Q355 VanDerWaalsContact O-N 3.12Å; D352-E356 WeakPolarHBondContact O-CG 3.37Å; D352-E356 PolarHBondContact O-N 2.84Å; D352-N399 PolarHBondContact OD1-ND2 3.43Å; D352-N399 VanDerWaalsContact OD2-CG 3.31Å; D352-N399 PolarHBondContact OD2-ND2 3.3Å
353N89.6Confident82.4Confident95 Ų9565.4 Ų65.451%0.50835%0.351SS..Hα-helixtrans-61.3-38.2176.8-61.412000111.6K350 W351 L357K350-N353 PolarHBondContact O-N 3.4Å; W351-N353 VanDerWaalsContact C-N 3.31Å; W351-N353 PolarHBondContact O-N 3.31Å; N353-L357 VanDerWaalsContact O-CG 3.3Å; N353-L357 WeakPolarHBondContact O-CG 3.42Å; N353-L357 PolarHBondContact O-N 3.46Å
354I87.9Confident82.2Confident6 Ų672 Ų723%0.03138%0.379CS..Hα-helixtrans-69.8-39.8176.8-64.9163.7000110.2L331 C345 K350 W351 D352 L357 L358 L388 I401L331-I354 HydrophobicContact CD1-CG2 3.85Å; C345-I354 HydrophobicContact CB-CD1 4.33Å; C345-I354 WeakPolarHBondContact SG-CD1 3.28Å; K350-I354 PolarHBondContact O-N 2.94Å; W351-I354 HydrophobicContact CE3-CB 4.49Å; W351-I354 HydrophobicContact CE3-CD1 4.47Å; W351-I354 HydrophobicContact CZ3-CG2 4.21Å; W351-I354 CarbonylContact O-C 3.46Å; W351-I354 WeakPolarHBondContact O-CA 3.38Å; W351-I354 WeakPolarHBondContact O-CB 3.24Å; W351-I354 PolarHBondContact O-N 3.1Å; D352-I354 VanDerWaalsContact C-N 3.28Å; D352-I354 PolarHBondContact O-N 2.79Å; I354-L357 PolarHBondContact O-N 3.19Å; I354-L358 HydrophobicContact CG2-CD1 4.38Å; I354-L358 WeakPolarHBondContact O-CD1 3.23Å; I354-L358 WeakPolarHBondContact O-CG 3.39Å; I354-L388 HydrophobicContact CG2-CD2 4.2Å; I354-I401 HydrophobicContact CD1-CD1 3.56Å
355Q84.6Confident82Confident72 Ų7270.4 Ų70.434%0.33637%0.37SS..Hα-helixtrans-64.2-43179-176.6172.5-44.700111.7W351 D352 L357 L358 V362W351-Q355 VanDerWaalsContact NE1-OE1 3.09Å; W351-Q355 PolarHBondContact O-N 3.45Å; D352-Q355 WeakPolarHBondContact O-CB 3.39Å; D352-Q355 PolarHBondContact O-N 3.36Å; D352-Q355 VanDerWaalsContact O-N 3.12Å; Q355-L357 VanDerWaalsContact C-N 3.28Å; Q355-L357 PolarHBondContact O-N 2.86Å; Q355-L358 PolarHBondContact O-N 2.8Å; Q355-L358 VanDerWaalsContact O-N 3.11Å; Q355-V362 HydrophobicContact CG-CG2 4.03Å
356E81.5Confident81.8Confident154 Ų15474.2 Ų74.272%0.7239%0.393SS*.Hα-helixtrans-59-38.8175.8-75.5178.4179.800112.4D352 L358 G359D352-E356 WeakPolarHBondContact O-CG 3.37Å; D352-E356 PolarHBondContact O-N 2.84Å; E356-L358 PolarHBondContact O-N 2.91Å; E356-L358 VanDerWaalsContact O-N 3.15Å; E356-G359 PolarHBondContact O-N 2.8Å
357L76.6Confident81.5Confident59 Ų5975.4 Ų75.431%0.30940%0.4SS..Hα-helixtrans-63.4-20.4178.6-69.6169.5000113V333 E343 N353 I354 Q355V333-L357 WeakPolarHBondContact CG1-O 3.36Å; V333-L357 HydrophobicContact CG2-CB 4.39Å; E343-L357 HydrophobicContact CB-CD1 4.2Å; E343-L357 HydrophobicContact CG-CD1 4.21Å; E343-L357 HydrophobicContact CG-CD2 4.39Å; N353-L357 VanDerWaalsContact O-CG 3.3Å; N353-L357 WeakPolarHBondContact O-CG 3.42Å; N353-L357 PolarHBondContact O-N 3.46Å; I354-L357 PolarHBondContact O-N 3.19Å; Q355-L357 VanDerWaalsContact C-N 3.28Å; Q355-L357 PolarHBondContact O-N 2.86Å
358L68.4Low81.2Confident29 Ų2978.5 Ų78.515%0.15242%0.416CS..THydrogen-bonded Turntrans-91.6-10.5-172.5-63.9164.4000114I354 Q355 E356 H360 L388I354-L358 HydrophobicContact CG2-CD1 4.38Å; I354-L358 WeakPolarHBondContact O-CD1 3.23Å; I354-L358 WeakPolarHBondContact O-CG 3.39Å; Q355-L358 PolarHBondContact O-N 2.8Å; Q355-L358 VanDerWaalsContact O-N 3.11Å; E356-L358 PolarHBondContact O-N 2.91Å; E356-L358 VanDerWaalsContact O-N 3.15Å; L358-H360 PolarHBondContact O-N 3.21Å; L358-L388 HydrophobicContact CD1-CD1 3.61Å; L358-L388 HydrophobicContact CD1-CD2 3.57Å; L358-L388 HydrophobicContact CD1-CG 4.22Å; L358-L388 HydrophobicContact CD2-CD1 3.83Å; L358-L388 HydrophobicContact CD2-CD2 4.3Å; L358-L388 HydrophobicContact CG-CD1 4.37Å
359G56.1Low80.7Confident63 Ų6381.7 Ų81.765%0.64943%0.433SS*.  trans66.7-4.5171.500000116.9E356E356-G359 PolarHBondContact O-N 2.8Å
360H59.3Low80Confident139 Ų13982.9 Ų82.964%0.64443%0.433SS*.SBendtrans-131.9147179.3-64.6-47.1000111.5L358 V362L358-H360 PolarHBondContact O-N 3.21Å; H360-V362 PolarHBondContact O-N 2.77Å; H360-V362 VanDerWaalsContact O-N 3.1Å
361P57.6Low78.6Confident121 Ų12183.8 Ų83.879%0.78645%0.45SS*.PPolyproline II helixtrans-60.7118173.723.8-30.6000109.3
362V65.8Low76.9Confident38 Ų3887.1 Ų87.123%0.2347%0.474CS..PPolyproline II helixtrans-60.8143.5173.5-1750000108W351 Q355 H360 F386W351-V362 HydrophobicContact CZ2-CG1 4.49Å; W351-V362 HydrophobicContact CZ2-CG2 4.38Å; Q355-V362 HydrophobicContact CG-CG2 4.03Å; H360-V362 PolarHBondContact O-N 2.77Å; H360-V362 VanDerWaalsContact O-N 3.1Å; V362-F386 HydrophobicContact CB-CD1 4.42Å; V362-F386 HydrophobicContact CG1-CB 4.34Å; V362-F386 HydrophobicContact CG1-CD1 3.83Å
363E71.9Confident75.4Confident173 Ų17387 Ų8781%0.80848%0.478SS*.PPolyproline II helixtrans-49.3150.2172.1-71.1-177.2170.700110.9
364K82.1Confident73.6Confident203 Ų20389 Ų8988%0.88350%0.495SS*.PPolyproline II helixtrans-53.9131179.2-71.8-174.7178.2-1790109.8
365P88.5Confident72Confident46 Ų4696.3 Ų96.330%0.29954%0.535SS..PPolyproline II helixtrans-67.2152.8-176.225.4-32.8000111.7F384 C385 F386P365-F384 HydrophobicContact CB-CB 3.97Å; P365-F384 HydrophobicContact CB-CD1 4.48Å; P365-F384 HydrophobicContact CG-CB 4.28Å; P365-F384 HydrophobicContact CG-CD1 4.1Å; P365-C385 WeakPolarHBondContact CA-O 3.43Å; P365-F386 HydrophobicContact CB-CD1 3.8Å; P365-F386 HydrophobicContact CB-CD2 4.31Å; P365-F386 HydrophobicContact CB-CE1 3.53Å; P365-F386 HydrophobicContact CB-CE2 4.05Å; P365-F386 HydrophobicContact CB-CG 4.2Å; P365-F386 HydrophobicContact CB-CZ 3.66Å; P365-F386 HydrophobicContact CG-CD1 4.37Å; P365-F386 HydrophobicContact CG-CE1 3.62Å; P365-F386 HydrophobicContact CG-CE2 4.48Å; P365-F386 HydrophobicContact CG-CZ 3.69Å
366V89.4Confident71.1Confident82 Ų8296.1 Ų96.150%0.49754%0.536SS..EExtended strand (participates in β ladder)trans-79.5126165177.90000108.2M266 C385M266-V366 HydrophobicContact CE-CG1 4.45Å; V366-C385 HydrophobicContact CB-CB 4.22Å; V366-C385 PolarHBondContact N-O 2.87Å; V366-C385 WeakPolarHBondContact O-CB 3.33Å; V366-C385 PolarHBondContact O-N 3.36Å
367V90.3Very high70.6Confident66 Ų6693.8 Ų93.840%0.453%0.532SS..EExtended strand (participates in β ladder)trans-85.5121.7177.7-172.30000109.5H369 F384V367-H369 WeakPolarHBondContact CG1-NE2 3.09Å; V367-F384 HydrophobicContact CG1-CE1 4.44Å; V367-F384 HydrophobicContact CG2-CD1 4.05Å; V367-F384 HydrophobicContact CG2-CE1 4.06Å
368L87.9Confident70.9Confident66 Ų6692.2 Ų92.235%0.34652%0.524SS..EExtended strand (participates in β ladder)trans-100.1107.8178.8-175.167.3000110.1R370 S382 T383L368-R370 HydrophobicContact CD2-CG 4.32Å; L368-R370 HydrophobicContact CG-CG 4.3Å; L368-S382 WeakPolarHBondContact O-CA 3.48Å; L368-S382 WeakPolarHBondContact O-CB 3.35Å; L368-T383 PolarHBondContact N-O 3.24Å; L368-T383 PolarHBondContact O-N 3.3Å; L368-T383 VanDerWaalsContact O-N 3.13Å
369H84.8Confident71.6Confident128 Ų12895.6 Ų95.659%0.59355%0.548SS*.  trans-93.6104.7168.5-65.4-91.1000108.8V367 S371V367-H369 WeakPolarHBondContact CG1-NE2 3.09Å; H369-S371 VanDerWaalsContact C-N 3.29Å; H369-S371 PolarHBondContact O-N 2.9Å
370R80.6Confident73Confident53 Ų5396 Ų9620%0.253%0.532CS..  trans-75.790167.7-62.4179.7-172.6-153.21.2107.3H316 Y317 N318 L368 N378 E394H316-R370 VanDerWaalsContact CE1-CZ 3.48Å; H316-R370 PolarHBondContact CE1-NH1 3.4Å; H316-R370 PolarHBondContact CE1-NH2 2.82Å; H316-R370 PolarHBondContact NE2-NH2 2.88Å; Y317-R370 VanDerWaalsContact CB-CD 3.5Å; Y317-R370 VanDerWaalsContact CD1-NH1 3.35Å; Y317-R370 HydrophobicContact CD2-CB 4.24Å; Y317-R370 HydrophobicContact CG-CB 4.3Å; N318-R370 PolarHBondContact ND2-NH1 2.84Å; N318-R370 PolarHBondContact OD1-NH1 2.94Å; L368-R370 HydrophobicContact CD2-CG 4.32Å; L368-R370 HydrophobicContact CG-CG 4.3Å; R370-N378 WeakPolarHBondContact O-CB 3.37Å; R370-N378 PolarHBondContact O-ND2 2.83Å; R370-E394 IonicContact CZ-OE1 3.68Å; R370-E394 IonicContact NE-OE1 3.7Å; R370-E394 VanDerWaalsContact NH2-CD 3.29Å; R370-E394 IonicContact NH2-OE1 3.94Å; R370-E394 PolarHBondContact NH2-OE1 3.44Å; R370-E394 IonicContact NH2-OE2 3.63Å; R370-E394 PolarHBondContact NH2-OE2 2.94Å
371S63.3Low74.3Confident102 Ų10291.2 Ų91.271%0.71352%0.52SS*.PPolyproline II helixtrans-61.1142.6-175.4-47.40000111.4H369 S373H369-S371 VanDerWaalsContact C-N 3.29Å; H369-S371 PolarHBondContact O-N 2.9Å; S371-S373 PolarHBondContact O-N 3.4Å
372S57.6Low75.9Confident73 Ų7386.4 Ų86.451%0.5149%0.489SS..PPolyproline II helixtrans-64124.8173-55.60000110.6N376 T377 N378S372-N376 CarbonylContact C-O 3.58Å; S372-N376 WeakPolarHBondContact CA-O 3.36Å; S372-T377 WeakPolarHBondContact OG-CA 3.44Å; S372-N378 PolarHBondContact OG-N 3.03Å
373S58.8Low77.2Confident60 Ų6085.2 Ų85.242%0.4248%0.482SS..BIsolated β-bridgetrans-85.6164.7160.574.10000109S371 N375 N376S371-S373 PolarHBondContact O-N 3.4Å; S373-N375 PolarHBondContact O-N 3.3Å; S373-N376 PolarHBondContact N-O 3.17Å; S373-N376 CarbonylContact O-C 3.53Å; S373-N376 PolarHBondContact O-N 2.92Å; S373-N376 VanDerWaalsContact OG-CB 3.3Å; S373-N376 WeakPolarHBondContact OG-CB 3.28Å; S373-N376 PolarHBondContact OG-N 3.03Å
374P52.9Low78.3Confident135 Ų13580.1 Ų80.188%0.87746%0.457SS*.THydrogen-bonded Turntrans-52.3-28.8-179.2-25.432.8000114
375N54.2Low78.9Confident160 Ų16071.6 Ų71.686%0.85642%0.423SS*.THydrogen-bonded Turntrans-110.14.3-177.2-62.2-20.4000113.7S373S373-N375 PolarHBondContact O-N 3.3Å
376N64.9Low79.1Confident69 Ų6970.5 Ų70.537%0.36941%0.414SS..BIsolated β-bridgetrans-151.499.2-176.4-168.3-34.3000109.4Y317 S372 S373Y317-N376 VanDerWaalsContact CE2-OD1 3.26Å; Y317-N376 WeakPolarHBondContact CE2-OD1 3.19Å; Y317-N376 PolarHBondContact OH-ND2 3.19Å; Y317-N376 PolarHBondContact OH-OD1 3.42Å; S372-N376 CarbonylContact C-O 3.58Å; S372-N376 WeakPolarHBondContact CA-O 3.36Å; S373-N376 PolarHBondContact N-O 3.17Å; S373-N376 CarbonylContact O-C 3.53Å; S373-N376 PolarHBondContact O-N 2.92Å; S373-N376 VanDerWaalsContact OG-CB 3.3Å; S373-N376 WeakPolarHBondContact OG-CB 3.28Å; S373-N376 PolarHBondContact OG-N 3.03Å
377T71.7Confident79.1Confident104 Ų10469 Ų6964%0.63842%0.415SS*.  trans-93.1135.9175.847.20000109.8S372 P379S372-T377 WeakPolarHBondContact OG-CA 3.44Å; T377-P379 WeakPolarHBondContact O-CD 2.96Å
378N82.1Confident79Confident26 Ų2667 Ų6714%0.13940%0.402CS..  trans-91.5106.9172.2176.814.9000109.6Y317 R370 S372 F380 G381Y317-N378 HydrophobicContact CD2-CB 3.68Å; Y317-N378 HydrophobicContact CE2-CB 4.02Å; R370-N378 WeakPolarHBondContact O-CB 3.37Å; R370-N378 PolarHBondContact O-ND2 2.83Å; S372-N378 PolarHBondContact OG-N 3.03Å; N378-F380 VanDerWaalsContact C-N 3.34Å; N378-F380 PolarHBondContact OD1-N 2.86Å; N378-F380 VanDerWaalsContact OD1-N 3.1Å; N378-G381 PolarHBondContact ND2-O 3.18Å
379P83.6Confident78.9Confident100 Ų10066.4 Ų66.465%0.64940%0.397SS*.THydrogen-bonded Turntrans-82.7-10.8-178.134.6-36.1000113.4T377T377-P379 WeakPolarHBondContact O-CD 2.96Å
380F86.4Confident79.1Confident73 Ų7365.1 Ų65.132%0.3239%0.387SS..THydrogen-bonded Turntrans-97.63.8-167.1-50.3-62.1000114.7G315 N378G315-F380 WeakPolarHBondContact O-CB 3.18Å; G315-F380 VanDerWaalsContact O-CG 3.29Å; G315-F380 WeakPolarHBondContact O-CG 2.95Å; N378-F380 VanDerWaalsContact C-N 3.34Å; N378-F380 PolarHBondContact OD1-N 2.86Å; N378-F380 VanDerWaalsContact OD1-N 3.1Å
381G86.3Confident79.7Confident37 Ų3762.6 Ų62.638%0.38138%0.378SS..  trans76-159.5-178.800000113.9N378N378-G381 PolarHBondContact ND2-O 3.18Å
382S90.9Very high81.1Confident21 Ų2160.2 Ų60.215%0.14736%0.356CS..  trans-91.3158.2-175.648.70000112.9L368L368-S382 WeakPolarHBondContact O-CA 3.48Å; L368-S382 WeakPolarHBondContact O-CB 3.35Å
383T94.1Very high82.9Confident13 Ų1356.8 Ų56.88%0.0833%0.332CS..EExtended strand (participates in β ladder)trans-115.9161.2171.5530000110.6L368 E394 V395 M396L368-T383 PolarHBondContact N-O 3.24Å; L368-T383 PolarHBondContact O-N 3.3Å; L368-T383 VanDerWaalsContact O-N 3.13Å; T383-E394 HydrophobicContact CG2-CG 4.29Å; T383-E394 WeakPolarHBondContact OG1-CG 3.15Å; T383-E394 PolarHBondContact OG1-OE1 3.29Å; T383-V395 WeakPolarHBondContact CA-O 3.03Å; T383-V395 WeakPolarHBondContact CB-O 3.24Å; T383-M396 HydrophobicContact CG2-CG 4.4Å
384F94.7Very high84.7Confident65 Ų6554.3 Ų54.329%0.28531%0.314SS..EExtended strand (participates in β ladder)trans-112.6126.7-177.3-57.1-78000110.5P365 V367 F386 E394 V395 Q397P365-F384 HydrophobicContact CB-CB 3.97Å; P365-F384 HydrophobicContact CB-CD1 4.48Å; P365-F384 HydrophobicContact CG-CB 4.28Å; P365-F384 HydrophobicContact CG-CD1 4.1Å; V367-F384 HydrophobicContact CG1-CE1 4.44Å; V367-F384 HydrophobicContact CG2-CD1 4.05Å; V367-F384 HydrophobicContact CG2-CE1 4.06Å; F384-F386 HydrophobicContact CB-CD2 4.36Å; F384-F386 HydrophobicContact CB-CE2 3.59Å; F384-F386 HydrophobicContact CB-CZ 4.09Å; F384-E394 CarbonylContact O-C 3.56Å; F384-E394 WeakPolarHBondContact O-CA 3.42Å; F384-V395 PolarHBondContact N-O 2.93Å; F384-V395 PolarHBondContact O-N 3.44Å; F384-Q397 HydrophobicContact CE2-CG 4.22Å
385C94Very high86.8Confident25 Ų2548 Ų4817%0.16927%0.273CS..EExtended strand (participates in β ladder)trans-104.8119.2-178.8-68.30000110.5P365 V366 I392 F393P365-C385 WeakPolarHBondContact CA-O 3.43Å; V366-C385 HydrophobicContact CB-CB 4.22Å; V366-C385 PolarHBondContact N-O 2.87Å; V366-C385 WeakPolarHBondContact O-CB 3.33Å; V366-C385 PolarHBondContact O-N 3.36Å; C385-I392 HydrophobicContact CB-CG2 3.88Å; C385-F393 CarbonylContact C-O 3.59Å; C385-F393 WeakPolarHBondContact CA-O 3.38Å
386F92.6Very high88.7Confident23 Ų2340.9 Ų40.910%0.10124%0.235CC..EExtended strand (participates in β ladder)trans-112.3129.4179.2-61.6-91.2000110.9W351 V362 P365 F384 I392 F393 V395W351-F386 HydrophobicContact CD2-CD2 4.18Å; W351-F386 AromaticContact CE2-CD2 3.6Å; W351-F386 AromaticContact CE2-CE2 3.95Å; W351-F386 AromaticContact CE2-CG 3.62Å; W351-F386 HydrophobicContact CH2-CB 3.44Å; W351-F386 VanDerWaalsContact CH2-CB 3.44Å; W351-F386 HydrophobicContact CH2-CD2 4.43Å; W351-F386 AromaticContact CH2-CG 3.99Å; W351-F386 HydrophobicContact CH2-CG 3.99Å; W351-F386 HydrophobicContact CZ2-CB 3.25Å; W351-F386 AromaticContact CZ2-CD1 3.68Å; W351-F386 HydrophobicContact CZ2-CD1 3.68Å; W351-F386 AromaticContact CZ2-CD2 3.75Å; W351-F386 HydrophobicContact CZ2-CD2 3.75Å; W351-F386 HydrophobicContact CZ2-CE1 4.39Å; W351-F386 HydrophobicContact CZ2-CE2 4.46Å; W351-F386 AromaticContact CZ2-CG 3.29Å; W351-F386 HydrophobicContact CZ2-CG 3.29Å; W351-F386 HydrophobicContact CZ3-CB 4.35Å; W351-F386 AromaticContact NE1-CD1 3.98Å; W351-F386 AromaticContact NE1-CD2 3.76Å; W351-F386 AromaticContact NE1-CE1 3.82Å; W351-F386 AromaticContact NE1-CE2 3.6Å; W351-F386 AromaticContact NE1-CG 3.94Å; W351-F386 AromaticContact NE1-CZ 3.63Å; V362-F386 HydrophobicContact CB-CD1 4.42Å; V362-F386 HydrophobicContact CG1-CB 4.34Å; V362-F386 HydrophobicContact CG1-CD1 3.83Å; P365-F386 HydrophobicContact CB-CD1 3.8Å; P365-F386 HydrophobicContact CB-CD2 4.31Å; P365-F386 HydrophobicContact CB-CE1 3.53Å; P365-F386 HydrophobicContact CB-CE2 4.05Å; P365-F386 HydrophobicContact CB-CG 4.2Å; P365-F386 HydrophobicContact CB-CZ 3.66Å; P365-F386 HydrophobicContact CG-CD1 4.37Å; P365-F386 HydrophobicContact CG-CE1 3.62Å; P365-F386 HydrophobicContact CG-CE2 4.48Å; P365-F386 HydrophobicContact CG-CZ 3.69Å; F384-F386 HydrophobicContact CB-CD2 4.36Å; F384-F386 HydrophobicContact CB-CE2 3.59Å; F384-F386 HydrophobicContact CB-CZ 4.09Å; F386-I392 CarbonylContact O-C 3.53Å; F386-I392 VanDerWaalsContact O-CA 3.29Å; F386-I392 WeakPolarHBondContact O-CA 3.44Å; F386-F393 PolarHBondContact N-O 2.81Å; F386-F393 PolarHBondContact O-N 3.48Å; F386-V395 HydrophobicContact CD2-CB 4.22Å; F386-V395 HydrophobicContact CD2-CG2 3.72Å; F386-V395 HydrophobicContact CE2-CB 4Å; F386-V395 HydrophobicContact CE2-CG2 3.96Å
387G89.8Confident90Very high50 Ų5043.1 Ų43.152%0.51524%0.243SC..EExtended strand (participates in β ladder)trans-85.7128.2175.100000111.7M391G387-M391 WeakPolarHBondContact CA-O 3.33Å
388L87.5Confident91Very high24 Ų2439.5 Ų39.513%0.12622%0.22CC..EExtended strand (participates in β ladder)trans-151.5126177.8179.565.4000111.7I354 L358 R390 M391 F393I354-L388 HydrophobicContact CG2-CD2 4.2Å; L358-L388 HydrophobicContact CD1-CD1 3.61Å; L358-L388 HydrophobicContact CD1-CD2 3.57Å; L358-L388 HydrophobicContact CD1-CG 4.22Å; L358-L388 HydrophobicContact CD2-CD1 3.83Å; L358-L388 HydrophobicContact CD2-CD2 4.3Å; L358-L388 HydrophobicContact CG-CD1 4.37Å; L388-R390 VanDerWaalsContact C-N 3.3Å; L388-R390 PolarHBondContact O-N 3.48Å; L388-R390 VanDerWaalsContact O-N 3.15Å; L388-M391 PolarHBondContact N-O 2.73Å; L388-M391 WeakPolarHBondContact O-CA 3.43Å; L388-M391 VanDerWaalsContact O-CB 3.28Å; L388-M391 WeakPolarHBondContact O-CB 3.25Å; L388-M391 PolarHBondContact O-N 3.24Å; L388-F393 HydrophobicContact CB-CD2 4.15Å; L388-F393 HydrophobicContact CB-CE2 3.98Å; L388-F393 HydrophobicContact CD2-CE2 4Å; L388-F393 HydrophobicContact CG-CE2 4.43Å
389Q86.8Confident91.6Very high54 Ų5440.9 Ų40.925%0.25223%0.227SC..THydrogen-bonded Turntrans47.745.6171.2-60.2-177.127.700114.6R205 A332 M391R205-Q389 VanDerWaalsContact CZ-OE1 3.31Å; A332-Q389 PolarHBondContact O-NE2 2.71Å; Q389-M391 VanDerWaalsContact C-N 3.29Å; Q389-M391 HydrophobicContact CB-CE 3.86Å; Q389-M391 PolarHBondContact O-N 2.6Å
390R88.6Confident92.1Very high101 Ų10136.3 Ų36.338%0.38120%0.197SC..THydrogen-bonded Turntrans63.529.8-174.6-59.1-179.2168177-5.8114.8T208 L388 Y407 P409T208-R390 WeakPolarHBondContact O-CD 3.24Å; T208-R390 VanDerWaalsContact O-CZ 3.24Å; T208-R390 PolarHBondContact O-NE 2.9Å; T208-R390 PolarHBondContact O-NH1 3.17Å; L388-R390 VanDerWaalsContact C-N 3.3Å; L388-R390 PolarHBondContact O-N 3.48Å; L388-R390 VanDerWaalsContact O-N 3.15Å; R390-Y407 VanDerWaalsContact C-CZ 3.48Å; R390-Y407 HydrophobicContact CB-CD2 4.32Å; R390-Y407 HydrophobicContact CB-CE2 3.99Å; R390-Y407 WeakPolarHBondContact CB-O 3.31Å; R390-Y407 HydrophobicContact CG-CE2 4.33Å; R390-Y407 VanDerWaalsContact O-CD1 3.3Å; R390-Y407 WeakPolarHBondContact O-CD1 3.19Å; R390-Y407 VanDerWaalsContact O-CE1 3.31Å; R390-Y407 WeakPolarHBondContact O-CE1 3.4Å; R390-Y407 PolarHBondContact O-N 3.45Å; R390-P409 VanDerWaalsContact NH1-CD 3.34Å
391M92.6Very high92.6Very high0 Ų032.9 Ų32.90%018%0.182CC..EExtended strand (participates in β ladder)trans-130.2155.8173.8-54.3174.3-80.800108.7P210 I329 L331 G387 L388 Q389 F393 V404 T405 L406P210-M391 HydrophobicContact CG-CG 3.76Å; P210-M391 HydrophobicContact CG-SD 4.04Å; I329-M391 HydrophobicContact CD1-SD 4.42Å; I329-M391 HydrophobicContact CG2-CE 4.08Å; I329-M391 HydrophobicContact CG2-SD 3.7Å; L331-M391 HydrophobicContact CD2-CE 3.67Å; G387-M391 WeakPolarHBondContact CA-O 3.33Å; L388-M391 PolarHBondContact N-O 2.73Å; L388-M391 WeakPolarHBondContact O-CA 3.43Å; L388-M391 VanDerWaalsContact O-CB 3.28Å; L388-M391 WeakPolarHBondContact O-CB 3.25Å; L388-M391 PolarHBondContact O-N 3.24Å; Q389-M391 VanDerWaalsContact C-N 3.29Å; Q389-M391 HydrophobicContact CB-CE 3.86Å; Q389-M391 PolarHBondContact O-N 2.6Å; M391-F393 HydrophobicContact CB-CD2 4.44Å; M391-F393 HydrophobicContact CB-CE2 3.87Å; M391-F393 HydrophobicContact CE-CE2 4.32Å; M391-F393 HydrophobicContact CE-CZ 4.39Å; M391-F393 HydrophobicContact SD-CZ 4.47Å; M391-V404 HydrophobicContact CB-CG1 4.24Å; M391-T405 CarbonylContact C-O 3.54Å; M391-T405 WeakPolarHBondContact CA-O 3.34Å; M391-L406 HydrophobicContact CB-CD2 4.16Å; M391-L406 HydrophobicContact CG-CD2 3.45Å; M391-L406 VanDerWaalsContact CG-CD2 3.45Å; M391-L406 HydrophobicContact SD-CD2 3.51Å; M391-L406 VanDerWaalsContact SD-CD2 3.51Å
392I93.9Very high93.1Very high52 Ų5231.2 Ų31.227%0.26716%0.164SC..EExtended strand (participates in β ladder)trans-120.2123.2169.6-65.5151.2000107.3C385 F386 V404 T405 Y407C385-I392 HydrophobicContact CB-CG2 3.88Å; F386-I392 CarbonylContact O-C 3.53Å; F386-I392 VanDerWaalsContact O-CA 3.29Å; F386-I392 WeakPolarHBondContact O-CA 3.44Å; I392-V404 CarbonylContact O-C 3.4Å; I392-V404 WeakPolarHBondContact O-CA 3.39Å; I392-T405 PolarHBondContact N-O 3.42Å; I392-T405 PolarHBondContact O-N 3.12Å; I392-Y407 HydrophobicContact CD1-CD1 4.41Å; I392-Y407 HydrophobicContact CD1-CE1 3.91Å; I392-Y407 HydrophobicContact CG1-CE1 3.94Å
393F95.1Very high93.4Very high0 Ų030.4 Ų30.40%016%0.159CC..EExtended strand (participates in β ladder)trans-97116.1175.1-68.3-99.8000108.3L331 W351 C385 F386 L388 M391 V395 I401 V404L331-F393 HydrophobicContact CD2-CZ 4.44Å; W351-F393 HydrophobicContact CE3-CB 3.91Å; W351-F393 HydrophobicContact CE3-CD1 4.31Å; W351-F393 HydrophobicContact CE3-CG 4.12Å; W351-F393 HydrophobicContact CH2-CB 4.14Å; W351-F393 HydrophobicContact CH2-CD2 4.22Å; W351-F393 HydrophobicContact CH2-CG 4.25Å; W351-F393 HydrophobicContact CZ3-CB 3.46Å; W351-F393 VanDerWaalsContact CZ3-CB 3.46Å; W351-F393 AromaticContact CZ3-CD1 3.91Å; W351-F393 HydrophobicContact CZ3-CD1 3.91Å; W351-F393 AromaticContact CZ3-CD2 3.73Å; W351-F393 HydrophobicContact CZ3-CD2 3.73Å; W351-F393 HydrophobicContact CZ3-CE2 4.46Å; W351-F393 AromaticContact CZ3-CG 3.42Å; W351-F393 HydrophobicContact CZ3-CG 3.42Å; W351-F393 VanDerWaalsContact CZ3-CG 3.42Å; C385-F393 CarbonylContact C-O 3.59Å; C385-F393 WeakPolarHBondContact CA-O 3.38Å; F386-F393 PolarHBondContact N-O 2.81Å; F386-F393 PolarHBondContact O-N 3.48Å; L388-F393 HydrophobicContact CB-CD2 4.15Å; L388-F393 HydrophobicContact CB-CE2 3.98Å; L388-F393 HydrophobicContact CD2-CE2 4Å; L388-F393 HydrophobicContact CG-CE2 4.43Å; M391-F393 HydrophobicContact CB-CD2 4.44Å; M391-F393 HydrophobicContact CB-CE2 3.87Å; M391-F393 HydrophobicContact CE-CE2 4.32Å; M391-F393 HydrophobicContact CE-CZ 4.39Å; M391-F393 HydrophobicContact SD-CZ 4.47Å; F393-V395 HydrophobicContact CB-CG2 4.25Å; F393-I401 HydrophobicContact CD1-CD1 3.89Å; F393-I401 HydrophobicContact CD1-CG1 4.33Å; F393-I401 HydrophobicContact CD1-CG2 4.24Å; F393-I401 HydrophobicContact CE1-CD1 4.24Å; F393-V404 HydrophobicContact CD1-CG1 4.23Å; F393-V404 HydrophobicContact CD1-CG2 3.66Å; F393-V404 HydrophobicContact CE1-CG1 4.01Å; F393-V404 HydrophobicContact CE1-CG2 3.74Å; F393-V404 HydrophobicContact CE2-CG1 4.46Å; F393-V404 HydrophobicContact CZ-CG1 4.12Å
394E96.4Very high93.6Very high8 Ų829.8 Ų29.84%0.03716%0.155CC..EExtended strand (participates in β ladder)trans-86.9118.8168.8-175.9-174.7-173.700108.2H316 R370 T383 F384 I401 A402 S403H316-E394 IonicContact CD2-OE1 2.93Å; H316-E394 IonicContact CE1-OE1 3.6Å; H316-E394 IonicContact CE1-OE2 2.86Å; H316-E394 IonicContact NE2-OE1 3.44Å; H316-E394 PolarHBondContact NE2-OE1 3.03Å; H316-E394 IonicContact NE2-OE2 3.7Å; R370-E394 IonicContact CZ-OE1 3.68Å; R370-E394 IonicContact NE-OE1 3.7Å; R370-E394 VanDerWaalsContact NH2-CD 3.29Å; R370-E394 IonicContact NH2-OE1 3.94Å; R370-E394 PolarHBondContact NH2-OE1 3.44Å; R370-E394 IonicContact NH2-OE2 3.63Å; R370-E394 PolarHBondContact NH2-OE2 2.94Å; T383-E394 HydrophobicContact CG2-CG 4.29Å; T383-E394 WeakPolarHBondContact OG1-CG 3.15Å; T383-E394 PolarHBondContact OG1-OE1 3.29Å; F384-E394 CarbonylContact O-C 3.56Å; F384-E394 WeakPolarHBondContact O-CA 3.42Å; E394-I401 CarbonylContact O-C 3.51Å; E394-A402 HydrophobicContact CG-CB 4.25Å; E394-A402 PolarHBondContact O-N 3.4Å; E394-S403 WeakPolarHBondContact CB-OG 3.35Å; E394-S403 PolarHBondContact N-O 3.39Å; E394-S403 PolarHBondContact O-N 3.4Å; E394-S403 PolarHBondContact OE2-OG 2.65Å
395V95.8Very high93.7Very high2 Ų227.6 Ų27.61%0.01215%0.147CC..EExtended strand (participates in β ladder)trans-118.4134.9-171.5-176.60000109.6W351 T383 F384 F386 F393W351-V395 HydrophobicContact CB-CB 4.46Å; W351-V395 HydrophobicContact CB-CG1 3.63Å; W351-V395 HydrophobicContact CB-CG2 3.91Å; W351-V395 HydrophobicContact CD2-CG2 3.7Å; W351-V395 HydrophobicContact CE3-CG2 3.89Å; W351-V395 HydrophobicContact CG-CB 4.43Å; W351-V395 HydrophobicContact CG-CG1 3.96Å; W351-V395 HydrophobicContact CG-CG2 3.7Å; T383-V395 WeakPolarHBondContact CA-O 3.03Å; T383-V395 WeakPolarHBondContact CB-O 3.24Å; F384-V395 PolarHBondContact N-O 2.93Å; F384-V395 PolarHBondContact O-N 3.44Å; F386-V395 HydrophobicContact CD2-CB 4.22Å; F386-V395 HydrophobicContact CD2-CG2 3.72Å; F386-V395 HydrophobicContact CE2-CB 4Å; F386-V395 HydrophobicContact CE2-CG2 3.96Å; F393-V395 HydrophobicContact CB-CG2 4.25Å
396M94.9Very high93.8Very high12 Ų1226.4 Ų26.46%0.05914%0.139CC..  trans-81.6167.4176.1-63.3176.458.700111.3P314 G315 H316 T383 N398 N399 H400 A402P314-M396 WeakPolarHBondContact O-CE 3.36Å; G315-M396 WeakPolarHBondContact O-CE 3.44Å; H316-M396 HydrophobicContact CB-CE 4.38Å; H316-M396 HydrophobicContact CB-SD 3.99Å; T383-M396 HydrophobicContact CG2-CG 4.4Å; M396-N398 VanDerWaalsContact CB-OD1 3.25Å; M396-N398 WeakPolarHBondContact CB-OD1 3.26Å; M396-N398 PolarHBondContact O-N 3.31Å; M396-N398 VanDerWaalsContact O-N 3.15Å; M396-N399 PolarHBondContact O-N 3.17Å; M396-H400 PolarHBondContact N-O 2.94Å; M396-A402 HydrophobicContact CG-CB 3.85Å; M396-A402 HydrophobicContact SD-CB 4.23Å
397Q92Very high93.7Very high116 Ų11629.5 Ų29.554%0.54215%0.151SC..THydrogen-bonded Turntrans-62.6-22.2179.9-62.8178.118.700113.9F384 N399F384-Q397 HydrophobicContact CE2-CG 4.22Å; Q397-N399 VanDerWaalsContact C-N 3.3Å
398N92.6Very high93.4Very high28 Ų2828 Ų2815%0.1514%0.136CC..THydrogen-bonded Turntrans-9015.3176.265.60.8000113.4E48 M396 H400E48-N398 PolarHBondContact O-ND2 2.76Å; M396-N398 VanDerWaalsContact CB-OD1 3.25Å; M396-N398 WeakPolarHBondContact CB-OD1 3.26Å; M396-N398 PolarHBondContact O-N 3.31Å; M396-N398 VanDerWaalsContact O-N 3.15Å; N398-H400 PolarHBondContact O-N 3.42Å; N398-H400 VanDerWaalsContact O-N 3.15Å; N398-H400 WeakPolarHBondContact OD1-CB 3.5Å; N398-H400 PolarHBondContact OD1-N 2.89Å
399N94.2Very high93Very high54 Ų5429.9 Ų29.929%0.28915%0.149SC..SBendtrans6312.1-179.1-61-34.4000115.9W351 D352 M396 Q397W351-N399 PolarHBondContact N-O 3.2Å; D352-N399 PolarHBondContact OD1-ND2 3.43Å; D352-N399 VanDerWaalsContact OD2-CG 3.31Å; D352-N399 PolarHBondContact OD2-ND2 3.3Å; M396-N399 PolarHBondContact O-N 3.17Å; Q397-N399 VanDerWaalsContact C-N 3.3Å
400H95.4Very high92.3Very high5 Ų531.5 Ų31.52%0.02316%0.164CC..BIsolated β-bridgetrans-79.2140.9166.9-75.8-86.7000111Y313 M396 N398 A402Y313-H400 HydrophobicContact CD2-CB 3.98Å; Y313-H400 AromaticContact CE1-ND1 3.71Å; Y313-H400 HydrophobicContact CE2-CB 4.01Å; Y313-H400 AromaticContact CE2-ND1 3.86Å; Y313-H400 HydrophobicContact CG-CB 4.38Å; Y313-H400 AromaticContact CZ-ND1 3.42Å; M396-H400 PolarHBondContact N-O 2.94Å; N398-H400 PolarHBondContact O-N 3.42Å; N398-H400 VanDerWaalsContact O-N 3.15Å; N398-H400 WeakPolarHBondContact OD1-CB 3.5Å; N398-H400 PolarHBondContact OD1-N 2.89Å; H400-A402 PolarHBondContact O-N 2.74Å
401I96.3Very high91.4Very high0 Ų033.1 Ų33.10%017%0.17CC..EExtended strand (participates in β ladder)trans-76.2119.8173.9-61.2163.6000108.1T311 Y313 I354 F393 E394 V404T311-I401 WeakPolarHBondContact CB-O 3.5Å; T311-I401 HydrophobicContact CG2-CG2 4.46Å; T311-I401 WeakPolarHBondContact CG2-O 3.47Å; T311-I401 PolarHBondContact OG1-O 3.32Å; Y313-I401 WeakPolarHBondContact CD2-O 3.25Å; I354-I401 HydrophobicContact CD1-CD1 3.56Å; F393-I401 HydrophobicContact CD1-CD1 3.89Å; F393-I401 HydrophobicContact CD1-CG1 4.33Å; F393-I401 HydrophobicContact CD1-CG2 4.24Å; F393-I401 HydrophobicContact CE1-CD1 4.24Å; E394-I401 CarbonylContact O-C 3.51Å; I401-V404 HydrophobicContact CG2-CG2 3.66Å
402A96.3Very high89.4Confident2 Ų239 Ų392%0.01721%0.208CC..EExtended strand (participates in β ladder)trans-81.9-41.8174.700000112.4T311 H316 E394 M396 H400T311-A402 PolarHBondContact N-O 2.81Å; T311-A402 WeakPolarHBondContact OG1-CA 3.21Å; T311-A402 PolarHBondContact OG1-O 3.43Å; H316-A402 HydrophobicContact CB-CB 4.49Å; H316-A402 WeakPolarHBondContact CD2-CB 3.4Å; H316-A402 WeakPolarHBondContact NE2-CB 3.33Å; E394-A402 HydrophobicContact CG-CB 4.25Å; E394-A402 PolarHBondContact O-N 3.4Å; M396-A402 HydrophobicContact CG-CB 3.85Å; M396-A402 HydrophobicContact SD-CB 4.23Å; H400-A402 PolarHBondContact O-N 2.74Å
403S97.7Very high87.4Confident4 Ų438.5 Ų38.53%0.02822%0.216CC..EExtended strand (participates in β ladder)trans-153.3155.2177.375.90000112.2L309 E394L309-S403 CarbonylContact O-C 3.53Å; L309-S403 WeakPolarHBondContact O-CA 3.29Å; L309-S403 WeakPolarHBondContact O-CB 3.48Å; E394-S403 WeakPolarHBondContact CB-OG 3.35Å; E394-S403 PolarHBondContact N-O 3.39Å; E394-S403 PolarHBondContact O-N 3.4Å; E394-S403 PolarHBondContact OE2-OG 2.65Å
404V97.8Very high85.2Confident0 Ų041.2 Ų41.20%024%0.239CC..EExtended strand (participates in β ladder)trans-122.3120.8171.4-171.70000109.1V308 L309 F327 I329 M391 I392 F393 I401 L406V308-V404 WeakPolarHBondContact CA-O 3.44Å; L309-V404 PolarHBondContact N-O 2.91Å; L309-V404 PolarHBondContact O-N 2.93Å; F327-V404 HydrophobicContact CE1-CG2 3.91Å; F327-V404 HydrophobicContact CE2-CG2 4.27Å; F327-V404 HydrophobicContact CZ-CG2 3.58Å; I329-V404 HydrophobicContact CD1-CB 4.25Å; I329-V404 HydrophobicContact CD1-CG1 3.81Å; I329-V404 HydrophobicContact CD1-CG2 4.19Å; M391-V404 HydrophobicContact CB-CG1 4.24Å; I392-V404 CarbonylContact O-C 3.4Å; I392-V404 WeakPolarHBondContact O-CA 3.39Å; F393-V404 HydrophobicContact CD1-CG1 4.23Å; F393-V404 HydrophobicContact CD1-CG2 3.66Å; F393-V404 HydrophobicContact CE1-CG1 4.01Å; F393-V404 HydrophobicContact CE1-CG2 3.74Å; F393-V404 HydrophobicContact CE2-CG1 4.46Å; F393-V404 HydrophobicContact CZ-CG1 4.12Å; I401-V404 HydrophobicContact CG2-CG2 3.66Å; V404-L406 HydrophobicContact CG1-CD2 3.88Å
405T97.3Very high82.6Confident20 Ų2048.5 Ų48.512%0.12327%0.273CS..EExtended strand (participates in β ladder)trans-98.4122175.4-650000109.9K306 F307 V308 M391 I392K306-T405 HydrophobicContact CD-CG2 3.34Å; K306-T405 VanDerWaalsContact CE-CG2 3.46Å; K306-T405 HydrophobicContact CG-CG2 3.57Å; F307-T405 CarbonylContact O-C 3.58Å; F307-T405 WeakPolarHBondContact O-CA 3.49Å; V308-T405 HydrophobicContact CG2-CG2 4.4Å; M391-T405 CarbonylContact C-O 3.54Å; M391-T405 WeakPolarHBondContact CA-O 3.34Å; I392-T405 PolarHBondContact N-O 3.42Å; I392-T405 PolarHBondContact O-N 3.12Å
406L96Very high79.9Confident0 Ų055.1 Ų55.10%031%0.307CS..EExtended strand (participates in β ladder)trans-102.7135.8177.2-46.2177000110V203 P210 L213 F241 K306 F307 L309 M391 V404V203-L406 HydrophobicContact CB-CD1 4.36Å; V203-L406 HydrophobicContact CG1-CD1 3.67Å; V203-L406 HydrophobicContact CG1-CD2 4.33Å; V203-L406 HydrophobicContact CG2-CD1 3.74Å; P210-L406 HydrophobicContact CB-CB 4.42Å; P210-L406 HydrophobicContact CG-CD2 4.45Å; L213-L406 HydrophobicContact CD2-CD1 3.64Å; F241-L406 HydrophobicContact CZ-CB 4.03Å; K306-L406 VanDerWaalsContact CA-O 3.31Å; K306-L406 WeakPolarHBondContact CA-O 3.38Å; K306-L406 WeakPolarHBondContact CG-O 3.06Å; F307-L406 HydrophobicContact CB-CB 4.26Å; F307-L406 HydrophobicContact CB-CD1 4.25Å; F307-L406 HydrophobicContact CB-CG 4.43Å; F307-L406 PolarHBondContact N-O 3.12Å; F307-L406 PolarHBondContact O-N 3.04Å; L309-L406 HydrophobicContact CD1-CD1 4.25Å; M391-L406 HydrophobicContact CB-CD2 4.16Å; M391-L406 HydrophobicContact CG-CD2 3.45Å; M391-L406 VanDerWaalsContact CG-CD2 3.45Å; M391-L406 HydrophobicContact SD-CD2 3.51Å; M391-L406 VanDerWaalsContact SD-CD2 3.51Å; V404-L406 HydrophobicContact CG1-CD2 3.88Å
407Y91.7Very high77.3Confident88 Ų8864.9 Ų64.935%0.34534%0.343SS..EExtended strand (participates in β ladder)trans-138.5142.2171.855.6-83.7000109.8R390 I392R390-Y407 VanDerWaalsContact C-CZ 3.48Å; R390-Y407 HydrophobicContact CB-CD2 4.32Å; R390-Y407 HydrophobicContact CB-CE2 3.99Å; R390-Y407 WeakPolarHBondContact CB-O 3.31Å; R390-Y407 HydrophobicContact CG-CE2 4.33Å; R390-Y407 VanDerWaalsContact O-CD1 3.3Å; R390-Y407 WeakPolarHBondContact O-CD1 3.19Å; R390-Y407 VanDerWaalsContact O-CE1 3.31Å; R390-Y407 WeakPolarHBondContact O-CE1 3.4Å; R390-Y407 PolarHBondContact O-N 3.45Å; I392-Y407 HydrophobicContact CD1-CD1 4.41Å; I392-Y407 HydrophobicContact CD1-CE1 3.91Å; I392-Y407 HydrophobicContact CG1-CE1 3.94Å
408G83.2Confident74.7Confident19 Ų1966 Ų6620%0.19636%0.358CS..  trans-159.5162.8-175.300000111.5
409P78Confident72.1Confident63 Ų6368.5 Ų68.541%0.40938%0.383SS..PPolyproline II helixtrans-64.8150.4171.129.6-33.6000109.9F241 R390F241-P409 WeakPolarHBondContact CB-O 3.41Å; R390-P409 VanDerWaalsContact NH1-CD 3.34Å
410P73.3Confident69.5Low88 Ų8874.7 Ų74.757%0.57141%0.41SS*.PPolyproline II helixtrans-60.7146.4170.225.1-31000110.1
411R68Low66.5Low135 Ų13582.5 Ų82.551%0.50945%0.451SS..PPolyproline II helixtrans-56.9127.1-177.7-170.7176.6179.1168.70.8111F241 G413F241-R411 PolarHBondContact O-N 3.37Å; F241-R411 VanDerWaalsContact O-N 3.14Å; R411-G413 PolarHBondContact O-N 2.64Å; R411-G413 VanDerWaalsContact O-N 3.15Å
412P50.8Low63.8Low122 Ų12291.9 Ų91.979%0.79251%0.512SS*.THydrogen-bonded Turntrans-65.1116.5171.218-19.9000108.8
413G53.3Low62.1Low43 Ų4396.4 Ų96.444%0.44354%0.537SS..THydrogen-bonded Turntrans123.2-2176.500000117.1R411 H415 L416R411-G413 PolarHBondContact O-N 2.64Å; R411-G413 VanDerWaalsContact O-N 3.15Å; G413-H415 PolarHBondContact O-N 2.95Å; G413-L416 PolarHBondContact O-N 3.03Å; G413-L416 VanDerWaalsContact O-N 3.13Å
414A47.7Very low60.3Low57 Ų57101.3 Ų101.347%0.47156%0.563SS.*THydrogen-bonded Turntrans-63.2-11.2176.600000114.4
415H42Very low58.2Low161 Ų161106.9 Ų106.975%0.74560%0.595SS**THydrogen-bonded Turntrans-87.1-3.7175.7-77.2-73.7000114.8G413G413-H415 PolarHBondContact O-N 2.95Å
416L38.7Very low55.9Low141 Ų141112 Ų11274%0.73862%0.623SS**SBendtrans-102.1-3.9-175.3-81.4155.8000114.8G413 T418G413-L416 PolarHBondContact O-N 3.03Å; G413-L416 VanDerWaalsContact O-N 3.13Å; L416-T418 VanDerWaalsContact C-N 3.32Å; L416-T418 PolarHBondContact O-N 3.39Å
417R40.3Very low53.4Low217 Ų217119 Ų11982%0.81966%0.661SS**THydrogen-bonded Turntrans-81.5-1.8-177.7-79.4-171.7178.6179-1.5115.4
418T38.9Very low50.8Low139 Ų139121.1 Ų121.185%0.85368%0.683SS**THydrogen-bonded Turntrans-92.86.1177.8340000114.6L416L416-T418 VanDerWaalsContact C-N 3.32Å; L416-T418 PolarHBondContact O-N 3.39Å
419A37.5Very low48.5Very low80 Ų80128.4 Ų128.466%0.66172%0.717SS**SBendtrans-109.93.4-173.900000115.9
420E38.6Very low46.3Very low185 Ų185133.4 Ų133.486%0.86474%0.741SS**  trans-136.387.8175.3-70.2-173170.700111
421L32.3Very low44Very low168 Ų168137.2 Ų137.288%0.8876%0.755SS**  trans-121.5135.9147.2-80.8163.4000106.6
422P39.9Very low41.8Very low198 Ų198137.4 Ų137.4100%1.28678%0.778SS**  trans-660173.628.6-33.5000112.7

Retrieved 422 of 422 residues in 128.5 ms (Link to these results)

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