G4VSS0_SCHMA Loading...

Putative retinoblastoma binding protein

AlphaFold DB , UniProt , Accession G4VSS0, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 982 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
1M61.9Low90.3Very high192 Ų19272.2 Ų72.295%0.94639%0.385SS*.  0125.30-77.916670.600105.5S3 D21M1-S3 PolarHBondContact O-N 2.97Å; M1-D21 PolarHBondContact N-OD1 2.92Å
2S83.2Confident90.3Very high93 Ų9372.4 Ų72.465%0.6539%0.387SS*.  trans-62.7112.5-17837.50000111.3
3S93.1Very high90.3Very high4 Ų476.4 Ų76.43%0.02842%0.415CS..EExtended strand (participates in β ladder)trans-82.7153.9170.4-73.70000109.8M1 S19 F20 G22 K66M1-S3 PolarHBondContact O-N 2.97Å; S3-S19 CarbonylContact O-C 3.52Å; S3-S19 WeakPolarHBondContact O-CA 3.32Å; S3-F20 PolarHBondContact N-O 3.07Å; S3-F20 WeakPolarHBondContact O-CD1 3.44Å; S3-F20 PolarHBondContact O-N 3.07Å; S3-F20 VanDerWaalsContact O-O 3.07Å; S3-G22 VanDerWaalsContact CB-O 3.27Å; S3-G22 WeakPolarHBondContact CB-O 3.42Å; S3-G22 PolarHBondContact OG-O 3.15Å; S3-K66 WeakPolarHBondContact OG-CD 3.09Å
4I94.4Very high90.5Very high51 Ų5182.4 Ų82.426%0.26244%0.435SS..EExtended strand (participates in β ladder)trans-130.3134.8-178.6-58.5178.5000109.1Y6 V18 Y67I4-Y6 HydrophobicContact CG2-CD1 4.5Å; I4-Y6 HydrophobicContact CG2-CE1 4.16Å; I4-V18 WeakPolarHBondContact CA-O 3.43Å; I4-Y67 HydrophobicContact CB-CE1 4.4Å; I4-Y67 WeakPolarHBondContact O-CA 3.26Å; I4-Y67 PolarHBondContact O-N 3.32Å
5V95.2Very high90.6Very high0 Ų083.7 Ų83.70%045%0.448CS..EExtended strand (participates in β ladder)trans-105.7134.9162.9174.40000108.7S17 V18 F20 I25 L30 I64 I70V5-S17 CarbonylContact O-C 3.51Å; V5-S17 WeakPolarHBondContact O-CA 3.29Å; V5-V18 PolarHBondContact N-O 3.11Å; V5-V18 PolarHBondContact O-N 3.32Å; V5-F20 HydrophobicContact CG2-CD1 4.11Å; V5-F20 HydrophobicContact CG2-CE1 3.58Å; V5-F20 HydrophobicContact CG2-CZ 4.38Å; V5-I25 HydrophobicContact CG2-CG2 3.72Å; V5-L30 HydrophobicContact CB-CD1 4.28Å; V5-L30 HydrophobicContact CG1-CD1 4.12Å; V5-L30 HydrophobicContact CG1-CD2 4.03Å; V5-I64 HydrophobicContact CG2-CG2 4.47Å; V5-I70 HydrophobicContact CG1-CD1 3.42Å; V5-I70 VanDerWaalsContact CG1-CD1 3.42Å; V5-I70 HydrophobicContact CG1-CG1 4.25Å
6Y95.5Very high90.9Very high107 Ų10782.2 Ų82.242%0.4244%0.439SS..EExtended strand (participates in β ladder)trans-92.6135.7171.5-59.3-78.9000109.8I4 Y67 S68 S69 I70I4-Y6 HydrophobicContact CG2-CD1 4.5Å; I4-Y6 HydrophobicContact CG2-CE1 4.16Å; Y6-Y67 HydrophobicContact CE2-CD1 4.35Å; Y6-S68 PolarHBondContact N-O 3.05Å; Y6-S69 CarbonylContact O-C 3.45Å; Y6-S69 VanDerWaalsContact O-CA 3.32Å; Y6-S69 WeakPolarHBondContact O-CA 3.16Å; Y6-I70 PolarHBondContact O-N 3.01Å
7F95.5Very high91.1Very high3 Ų379.8 Ų79.81%0.01343%0.431CS..EExtended strand (participates in β ladder)trans-136.6152.4177.877.6-83.1000112.3F9 D16 V18 I34 I70 V72F7-F9 HydrophobicContact CE2-CD2 4.39Å; F7-F9 AromaticContact CE2-CE2 3.88Å; F7-F9 HydrophobicContact CE2-CE2 3.88Å; F7-F9 HydrophobicContact CE2-CZ 4.43Å; F7-D16 HydrophobicContact CD1-CB 4.27Å; F7-D16 WeakPolarHBondContact CD1-O 3.25Å; F7-D16 HydrophobicContact CE1-CB 3.67Å; F7-D16 HydrophobicContact CE2-CB 4.15Å; F7-D16 HydrophobicContact CZ-CB 3.62Å; F7-D16 VanDerWaalsContact CZ-OD2 3.27Å; F7-D16 WeakPolarHBondContact CZ-OD2 3.47Å; F7-D16 PolarHBondContact N-O 2.99Å; F7-D16 PolarHBondContact O-N 3.2Å; F7-D16 VanDerWaalsContact O-O 3.08Å; F7-V18 HydrophobicContact CD1-CG2 3.92Å; F7-V18 HydrophobicContact CE1-CG2 3.71Å; F7-I34 HydrophobicContact CB-CD1 4.39Å; F7-I34 HydrophobicContact CD1-CG1 4.3Å; F7-I34 HydrophobicContact CD2-CD1 4.18Å; F7-I34 HydrophobicContact CD2-CG1 4.11Å; F7-I34 HydrophobicContact CD2-CG2 4.32Å; F7-I34 HydrophobicContact CE1-CG1 4.31Å; F7-I34 HydrophobicContact CE2-CG1 4.12Å; F7-I34 HydrophobicContact CE2-CG2 3.89Å; F7-I34 HydrophobicContact CG-CD1 4.17Å; F7-I34 HydrophobicContact CG-CG1 4.19Å; F7-I34 HydrophobicContact CZ-CG1 4.21Å; F7-I34 HydrophobicContact CZ-CG2 4.4Å; F7-I70 CarbonylContact C-O 3.58Å; F7-I70 VanDerWaalsContact CA-O 3.28Å; F7-I70 WeakPolarHBondContact CA-O 3.39Å; F7-V72 HydrophobicContact CB-CG2 3.96Å; F7-V72 HydrophobicContact CD2-CG2 3.86Å; F7-V72 HydrophobicContact CG-CG2 4.36Å
8K94.6Very high91.3Very high81 Ų8175.9 Ų75.935%0.35241%0.41SS..EExtended strand (participates in β ladder)trans-144.2121.5178.9177.9164.2171164.90109.6K10 N12 V13 T15 I70 V71 V72K8-K10 PolarHBondContact O-N 2.84Å; K8-N12 WeakPolarHBondContact CE-O 3.4Å; K8-V13 WeakPolarHBondContact CE-O 3.36Å; K8-V13 PolarHBondContact NZ-O 2.76Å; K8-T15 HydrophobicContact CB-CG2 4.23Å; K8-T15 HydrophobicContact CD-CG2 4.01Å; K8-I70 PolarHBondContact N-O 3.03Å; K8-V71 CarbonylContact O-C 3.59Å; K8-V71 WeakPolarHBondContact O-CA 3.44Å; K8-V72 PolarHBondContact O-N 3.4Å
9F95.6Very high91.5Very high21 Ų2176.8 Ų76.89%0.09242%0.423CS..EExtended strand (participates in β ladder)trans-63.1133.4169.4-72.8-77.2000109.5F7 A11 N12 I34 C38 L40 L47 V72 R74F7-F9 HydrophobicContact CE2-CD2 4.39Å; F7-F9 AromaticContact CE2-CE2 3.88Å; F7-F9 HydrophobicContact CE2-CE2 3.88Å; F7-F9 HydrophobicContact CE2-CZ 4.43Å; F9-A11 PolarHBondContact O-N 3.19Å; F9-N12 HydrophobicContact CB-CB 3.97Å; F9-N12 PolarHBondContact O-N 3.44Å; F9-I34 HydrophobicContact CE1-CG2 4.48Å; F9-I34 HydrophobicContact CE2-CG2 4.48Å; F9-I34 HydrophobicContact CZ-CG2 3.77Å; F9-C38 HydrophobicContact CE2-CB 4.34Å; F9-C38 HydrophobicContact CZ-CB 4.44Å; F9-L40 HydrophobicContact CE1-CD1 4.11Å; F9-L40 HydrophobicContact CZ-CD1 3.66Å; F9-L47 HydrophobicContact CE1-CD2 4.19Å; F9-V72 CarbonylContact C-O 3.53Å; F9-V72 VanDerWaalsContact CA-O 3.29Å; F9-V72 WeakPolarHBondContact CA-O 3.34Å; F9-V72 HydrophobicContact CD1-CB 3.83Å; F9-V72 HydrophobicContact CD1-CG1 3.73Å; F9-V72 HydrophobicContact CE1-CB 4.05Å; F9-V72 HydrophobicContact CE1-CG1 3.5Å; F9-V72 HydrophobicContact CG-CB 4.42Å; F9-V72 HydrophobicContact CZ-CG1 4.33Å; F9-R74 HydrophobicContact CD1-CG 4.23Å; F9-R74 HydrophobicContact CE1-CG 4.06Å
10K93.1Very high91.6Very high134 Ų13474.3 Ų74.358%0.58341%0.407SS*.THydrogen-bonded Turntrans-55.9-23.1179.7-176.3164.8179.9172.80114.1K8 V71 V72 R73K8-K10 PolarHBondContact O-N 2.84Å; K10-V71 HydrophobicContact CB-CG1 3.82Å; K10-V71 HydrophobicContact CD-CG1 4.49Å; K10-V71 HydrophobicContact CG-CG1 4.38Å; K10-V72 PolarHBondContact N-O 3.16Å; K10-R73 HydrophobicContact CB-CG 4.08Å; K10-R73 HydrophobicContact CD-CG 4.15Å; K10-R73 VanDerWaalsContact CD-NE 3.29Å; K10-R73 VanDerWaalsContact NZ-CZ 3.3Å; K10-R73 VanDerWaalsContact NZ-NH2 3.11Å
11A91.1Very high91.6Very high108 Ų10876.6 Ų76.689%0.89342%0.419SS*.THydrogen-bonded Turntrans-96.61.517700000114.6F9F9-A11 PolarHBondContact O-N 3.19Å
12N90.1Very high93Very high75 Ų7569.2 Ų69.240%0.40139%0.393SS..  trans-111.9146.1178.1-170.68.2000110.2K8 F9 K14K8-N12 WeakPolarHBondContact CE-O 3.4Å; F9-N12 HydrophobicContact CB-CB 3.97Å; F9-N12 PolarHBondContact O-N 3.44Å; N12-K14 PolarHBondContact ND2-O 3.07Å; N12-K14 PolarHBondContact OD1-N 2.91Å; N12-K14 VanDerWaalsContact OD1-N 3.16Å
13V90.6Very high93.4Very high124 Ų12468.7 Ų68.775%0.75239%0.389SS*.SBendtrans-79.9-38.7173.6-1780000110.7K8K8-V13 WeakPolarHBondContact CE-O 3.36Å; K8-V13 PolarHBondContact NZ-O 2.76Å
14K92.6Very high93.4Very high161 Ų16170.7 Ų70.770%0.740%0.403SS*.SBendtrans-74.3133.4-176.4-60.2-170.2176.8-167.80111.6N12N12-K14 PolarHBondContact ND2-O 3.07Å; N12-K14 PolarHBondContact OD1-N 2.91Å; N12-K14 VanDerWaalsContact OD1-N 3.16Å
15T93.3Very high93.4Very high102 Ų10269 Ų6963%0.62639%0.394SS*.  trans-72.2154.7158.640.90000109.9K8K8-T15 HydrophobicContact CB-CG2 4.23Å; K8-T15 HydrophobicContact CD-CG2 4.01Å
16D94.6Very high93.4Very high59 Ų5969.8 Ų69.832%0.31640%0.4SS..EExtended strand (participates in β ladder)trans-140.9171.6171.8-168.713.6000108.5F7 K37F7-D16 HydrophobicContact CD1-CB 4.27Å; F7-D16 WeakPolarHBondContact CD1-O 3.25Å; F7-D16 HydrophobicContact CE1-CB 3.67Å; F7-D16 HydrophobicContact CE2-CB 4.15Å; F7-D16 HydrophobicContact CZ-CB 3.62Å; F7-D16 VanDerWaalsContact CZ-OD2 3.27Å; F7-D16 WeakPolarHBondContact CZ-OD2 3.47Å; F7-D16 PolarHBondContact N-O 2.99Å; F7-D16 PolarHBondContact O-N 3.2Å; F7-D16 VanDerWaalsContact O-O 3.08Å; D16-K37 IonicContact OD1-NZ 2.74Å; D16-K37 PolarHBondContact OD1-NZ 2.96Å; D16-K37 IonicContact OD2-NZ 3.28Å
17S94.6Very high93.5Very high42 Ų4264.7 Ų64.729%0.29438%0.38SS..EExtended strand (participates in β ladder)trans-133.8147.2-173.560.30000113.7V5 K37V5-S17 CarbonylContact O-C 3.51Å; V5-S17 WeakPolarHBondContact O-CA 3.29Å; S17-K37 WeakPolarHBondContact O-CD 3.41Å; S17-K37 PolarHBondContact O-NZ 3.29Å
18V94.9Very high93.4Very high9 Ų969.5 Ų69.56%0.05540%0.401CS..EExtended strand (participates in β ladder)trans-115.5118.1168.8173.20000108.4I4 V5 F7 I25 L30 A33 I34I4-V18 WeakPolarHBondContact CA-O 3.43Å; V5-V18 PolarHBondContact N-O 3.11Å; V5-V18 PolarHBondContact O-N 3.32Å; F7-V18 HydrophobicContact CD1-CG2 3.92Å; F7-V18 HydrophobicContact CE1-CG2 3.71Å; V18-I25 HydrophobicContact CG1-CD1 4.48Å; V18-L30 HydrophobicContact CB-CD1 4.05Å; V18-L30 HydrophobicContact CG1-CD1 4.24Å; V18-L30 HydrophobicContact CG2-CD1 4.03Å; V18-A33 HydrophobicContact CG1-CB 3.62Å; V18-A33 HydrophobicContact CG2-CB 4.25Å; V18-I34 HydrophobicContact CG2-CG1 4.05Å
19S94.1Very high93.5Very high93 Ų9369.7 Ų69.765%0.6541%0.406SS*.EExtended strand (participates in β ladder)trans-81.4134.8167.652.20000110.4S3S3-S19 CarbonylContact O-C 3.52Å; S3-S19 WeakPolarHBondContact O-CA 3.32Å
20F93.3Very high93.4Very high26 Ų2668.7 Ų68.711%0.11440%0.401CS..EExtended strand (participates in β ladder)trans-144.2170.7176.273.4-78.5000109.8S3 V5 G22 I25 K66S3-F20 PolarHBondContact N-O 3.07Å; S3-F20 WeakPolarHBondContact O-CD1 3.44Å; S3-F20 PolarHBondContact O-N 3.07Å; S3-F20 VanDerWaalsContact O-O 3.07Å; V5-F20 HydrophobicContact CG2-CD1 4.11Å; V5-F20 HydrophobicContact CG2-CE1 3.58Å; V5-F20 HydrophobicContact CG2-CZ 4.38Å; F20-G22 WeakPolarHBondContact CE2-O 3.31Å; F20-I25 HydrophobicContact CB-CD1 4.01Å; F20-I25 HydrophobicContact CD1-CB 4.37Å; F20-I25 HydrophobicContact CD2-CB 3.84Å; F20-I25 HydrophobicContact CE1-CB 4.45Å; F20-I25 HydrophobicContact CE1-CG2 4.45Å; F20-I25 HydrophobicContact CE2-CB 3.93Å; F20-I25 HydrophobicContact CG-CB 4.07Å; F20-I25 HydrophobicContact CG-CD1 4.18Å; F20-I25 HydrophobicContact CZ-CB 4.22Å; F20-I25 HydrophobicContact CZ-CG2 4.44Å; F20-K66 HydrophobicContact CE1-CB 4.35Å; F20-K66 HydrophobicContact CZ-CB 3.96Å
21D92Very high93.5Very high123 Ų12363.1 Ų63.166%0.65838%0.377SS*.SBendtrans-112.6153.1173.7-157.410000111.2M1M1-D21 PolarHBondContact N-OD1 2.92Å
22G90.8Very high93.7Very high38 Ų3861 Ų6139%0.39235%0.351SS..SBendtrans89.8178.5-168.200000114.2S3 F20S3-G22 VanDerWaalsContact CB-O 3.27Å; S3-G22 WeakPolarHBondContact CB-O 3.42Å; S3-G22 PolarHBondContact OG-O 3.15Å; F20-G22 WeakPolarHBondContact CE2-O 3.31Å
23S92.5Very high93.9Very high81 Ų8158.6 Ų58.657%0.56634%0.341SS*.SBendtrans-85.5-22.2-172-69.80000115K66S23-K66 PolarHBondContact O-N 3.41Å
24S93.6Very high94.1Very high47 Ų4752.7 Ų52.733%0.32931%0.306SS..EExtended strand (participates in β ladder)trans-149.4144.6-178.654.30000110.9I64S24-I64 CarbonylContact C-O 3.51Å; S24-I64 WeakPolarHBondContact CA-O 3.12Å; S24-I64 VanDerWaalsContact CB-O 3.28Å; S24-I64 WeakPolarHBondContact CB-O 3.39Å
25I94.5Very high94.1Very high14 Ų1448.8 Ų48.87%0.07229%0.286CS..EExtended strand (participates in β ladder)trans-104.5145.2175.9-169.3168.1000109.7V5 V18 F20 D29 L30 I64V5-I25 HydrophobicContact CG2-CG2 3.72Å; V18-I25 HydrophobicContact CG1-CD1 4.48Å; F20-I25 HydrophobicContact CB-CD1 4.01Å; F20-I25 HydrophobicContact CD1-CB 4.37Å; F20-I25 HydrophobicContact CD2-CB 3.84Å; F20-I25 HydrophobicContact CE1-CB 4.45Å; F20-I25 HydrophobicContact CE1-CG2 4.45Å; F20-I25 HydrophobicContact CE2-CB 3.93Å; F20-I25 HydrophobicContact CG-CB 4.07Å; F20-I25 HydrophobicContact CG-CD1 4.18Å; F20-I25 HydrophobicContact CZ-CB 4.22Å; F20-I25 HydrophobicContact CZ-CG2 4.44Å; I25-D29 HydrophobicContact CD1-CB 4.36Å; I25-D29 HydrophobicContact CG1-CB 4.04Å; I25-L30 HydrophobicContact CD1-CB 3.93Å; I25-L30 HydrophobicContact CD1-CD1 4.31Å; I25-L30 HydrophobicContact CG1-CB 4.16Å; I25-L30 HydrophobicContact CG2-CB 4.05Å; I25-L30 HydrophobicContact CG2-CD2 4.25Å; I25-I64 HydrophobicContact CG2-CB 4.17Å; I25-I64 HydrophobicContact CG2-CG2 4.37Å; I25-I64 PolarHBondContact N-O 2.86Å; I25-I64 PolarHBondContact O-N 2.94Å
26S95.4Very high94.1Very high17 Ų1747.8 Ų47.812%0.11928%0.28CS..EExtended strand (participates in β ladder)trans-71.5151172.479.90000111K28 D29 L30S26-K28 PolarHBondContact O-N 3.14Å; S26-D29 PolarHBondContact O-N 3.44Å; S26-D29 WeakPolarHBondContact OG-CB 3.35Å; S26-D29 PolarHBondContact OG-N 3.13Å; S26-D29 PolarHBondContact OG-OD2 2.94Å; S26-L30 WeakPolarHBondContact O-CB 3.42Å; S26-L30 PolarHBondContact O-N 3.39Å
27V95.8Very high94.1Very high0 Ų050 Ų500%029%0.287CS..Hα-helixtrans-52.2-42.7170.9163.30000111.3K31 L49 Y57 K59 D60 E62 I64V27-K31 HydrophobicContact CG1-CD 4.11Å; V27-K31 HydrophobicContact CG1-CG 4.45Å; V27-K31 WeakPolarHBondContact O-CB 3.3Å; V27-K31 VanDerWaalsContact O-CG 3.24Å; V27-K31 WeakPolarHBondContact O-CG 3.36Å; V27-K31 PolarHBondContact O-N 3.28Å; V27-L49 HydrophobicContact CG1-CD1 4.25Å; V27-Y57 HydrophobicContact CG2-CD1 4.13Å; V27-Y57 HydrophobicContact CG2-CG 4.06Å; V27-K59 WeakPolarHBondContact CB-O 3.28Å; V27-K59 WeakPolarHBondContact CG1-O 3.46Å; V27-D60 PolarHBondContact N-O 3.29Å; V27-E62 HydrophobicContact CG2-CB 3.96Å; V27-E62 WeakPolarHBondContact CG2-O 3.23Å; V27-E62 PolarHBondContact N-O 3.26Å; V27-I64 HydrophobicContact CG2-CD1 3.58Å; V27-I64 HydrophobicContact CG2-CG1 4.1Å
28K94.6Very high93.9Very high105 Ų10549.6 Ų49.646%0.45728%0.284SS..Hα-helixtrans-59.8-49.7177.7-176.2-176.7179.3-174.30113S26 K31 N32 D60S26-K28 PolarHBondContact O-N 3.14Å; K28-K31 PolarHBondContact O-N 2.88Å; K28-N32 VanDerWaalsContact O-CG 3.26Å; K28-N32 PolarHBondContact O-N 3.35Å; K28-N32 PolarHBondContact O-ND2 2.85Å; K28-D60 HydrophobicContact CB-CB 4.07Å; K28-D60 WeakPolarHBondContact CB-O 3.16Å; K28-D60 PolarHBondContact N-O 3.15Å
29D95.3Very high93.6Very high85 Ų8553.3 Ų53.346%0.45531%0.31SS..Hα-helixtrans-73.5-34.4-176.5-59.8-43.4000111.1I25 S26 N32 A33I25-D29 HydrophobicContact CD1-CB 4.36Å; I25-D29 HydrophobicContact CG1-CB 4.04Å; S26-D29 PolarHBondContact O-N 3.44Å; S26-D29 WeakPolarHBondContact OG-CB 3.35Å; S26-D29 PolarHBondContact OG-N 3.13Å; S26-D29 PolarHBondContact OG-OD2 2.94Å; D29-N32 PolarHBondContact O-N 3.02Å; D29-A33 WeakPolarHBondContact O-CB 3.43Å; D29-A33 PolarHBondContact O-N 2.82Å
30L95.6Very high93.4Very high0 Ų049.8 Ų49.80%028%0.283CS..Hα-helixtrans-65.8-44.2171.3-178.160.5000112.1V5 V18 I25 S26 N32 A33 I34 L49 I64 I70V5-L30 HydrophobicContact CB-CD1 4.28Å; V5-L30 HydrophobicContact CG1-CD1 4.12Å; V5-L30 HydrophobicContact CG1-CD2 4.03Å; V18-L30 HydrophobicContact CB-CD1 4.05Å; V18-L30 HydrophobicContact CG1-CD1 4.24Å; V18-L30 HydrophobicContact CG2-CD1 4.03Å; I25-L30 HydrophobicContact CD1-CB 3.93Å; I25-L30 HydrophobicContact CD1-CD1 4.31Å; I25-L30 HydrophobicContact CG1-CB 4.16Å; I25-L30 HydrophobicContact CG2-CB 4.05Å; I25-L30 HydrophobicContact CG2-CD2 4.25Å; S26-L30 WeakPolarHBondContact O-CB 3.42Å; S26-L30 PolarHBondContact O-N 3.39Å; L30-N32 VanDerWaalsContact C-N 3.26Å; L30-N32 PolarHBondContact O-N 2.69Å; L30-A33 PolarHBondContact O-N 2.91Å; L30-I34 HydrophobicContact CD1-CD1 3.92Å; L30-I34 HydrophobicContact CD1-CG1 4.21Å; L30-I34 HydrophobicContact CG-CD1 3.87Å; L30-I34 WeakPolarHBondContact O-CB 3.41Å; L30-I34 WeakPolarHBondContact O-CD1 3.42Å; L30-I34 VanDerWaalsContact O-CG1 3.26Å; L30-I34 WeakPolarHBondContact O-CG1 3.41Å; L30-I34 PolarHBondContact O-N 3.48Å; L30-L49 HydrophobicContact CB-CD1 4.42Å; L30-L49 HydrophobicContact CD2-CD1 3.81Å; L30-L49 HydrophobicContact CG-CD1 4.12Å; L30-I64 HydrophobicContact CD2-CD1 3.8Å; L30-I64 HydrophobicContact CD2-CG2 4.49Å; L30-I70 HydrophobicContact CD2-CD1 3.45Å; L30-I70 VanDerWaalsContact CD2-CD1 3.45Å
31K94.9Very high93.1Very high16 Ų1656.6 Ų56.67%0.0731%0.309CS..Hα-helixtrans-55.4-43.5171.3-77.4174.9-175.6-1780110.6V27 K28 R35 D46 L47 L49 D60V27-K31 HydrophobicContact CG1-CD 4.11Å; V27-K31 HydrophobicContact CG1-CG 4.45Å; V27-K31 WeakPolarHBondContact O-CB 3.3Å; V27-K31 VanDerWaalsContact O-CG 3.24Å; V27-K31 WeakPolarHBondContact O-CG 3.36Å; V27-K31 PolarHBondContact O-N 3.28Å; K28-K31 PolarHBondContact O-N 2.88Å; K31-R35 VanDerWaalsContact O-CG 3.25Å; K31-R35 WeakPolarHBondContact O-CG 3.37Å; K31-R35 PolarHBondContact O-N 3.37Å; K31-D46 IonicContact NZ-OD2 2.68Å; K31-L47 WeakPolarHBondContact CE-O 3.41Å; K31-L47 HydrophobicContact CG-CB 4.36Å; K31-L49 HydrophobicContact CG-CD1 4.08Å; K31-L49 HydrophobicContact CG-CG 4.23Å; K31-D60 WeakPolarHBondContact CE-OD1 3.25Å; K31-D60 IonicContact NZ-OD1 3.95Å; K31-D60 PolarHBondContact NZ-OD1 3.43Å
32N94Very high92.6Very high64 Ų6453.8 Ų53.834%0.34230%0.3SS..Hα-helixtrans-69-42.5179.2-70.6-26.9000112.8K28 D29 L30 I34 R35 T36K28-N32 VanDerWaalsContact O-CG 3.26Å; K28-N32 PolarHBondContact O-N 3.35Å; K28-N32 PolarHBondContact O-ND2 2.85Å; D29-N32 PolarHBondContact O-N 3.02Å; L30-N32 VanDerWaalsContact C-N 3.26Å; L30-N32 PolarHBondContact O-N 2.69Å; N32-I34 VanDerWaalsContact C-N 3.34Å; N32-I34 PolarHBondContact O-N 2.89Å; N32-R35 WeakPolarHBondContact O-CB 3.02Å; N32-R35 PolarHBondContact O-N 3.36Å; N32-R35 VanDerWaalsContact O-N 3.13Å; N32-R35 PolarHBondContact OD1-NH1 3.25Å; N32-T36 PolarHBondContact O-N 3.48Å; N32-T36 PolarHBondContact O-OG1 2.99Å
33A94.5Very high92.3Very high25 Ų2557 Ų5721%0.20731%0.311CS..Hα-helixtrans-65.2-35.6176.500000112.6V18 D29 L30 T36 K37V18-A33 HydrophobicContact CG1-CB 3.62Å; V18-A33 HydrophobicContact CG2-CB 4.25Å; D29-A33 WeakPolarHBondContact O-CB 3.43Å; D29-A33 PolarHBondContact O-N 2.82Å; L30-A33 PolarHBondContact O-N 2.91Å; A33-T36 PolarHBondContact O-OG1 3.03Å; A33-T36 VanDerWaalsContact O-OG1 3.08Å; A33-K37 VanDerWaalsContact O-CB 3.23Å; A33-K37 WeakPolarHBondContact O-CB 3.17Å; A33-K37 PolarHBondContact O-N 3.36Å
34I94.6Very high92.1Very high0 Ų058.2 Ų58.20%031%0.312CS..Hα-helixtrans-69.1-38.1171.4-65.6162.7000110.6F7 F9 V18 L30 N32 C38 L47 L49 V72F7-I34 HydrophobicContact CB-CD1 4.39Å; F7-I34 HydrophobicContact CD1-CG1 4.3Å; F7-I34 HydrophobicContact CD2-CD1 4.18Å; F7-I34 HydrophobicContact CD2-CG1 4.11Å; F7-I34 HydrophobicContact CD2-CG2 4.32Å; F7-I34 HydrophobicContact CE1-CG1 4.31Å; F7-I34 HydrophobicContact CE2-CG1 4.12Å; F7-I34 HydrophobicContact CE2-CG2 3.89Å; F7-I34 HydrophobicContact CG-CD1 4.17Å; F7-I34 HydrophobicContact CG-CG1 4.19Å; F7-I34 HydrophobicContact CZ-CG1 4.21Å; F7-I34 HydrophobicContact CZ-CG2 4.4Å; F9-I34 HydrophobicContact CE1-CG2 4.48Å; F9-I34 HydrophobicContact CE2-CG2 4.48Å; F9-I34 HydrophobicContact CZ-CG2 3.77Å; V18-I34 HydrophobicContact CG2-CG1 4.05Å; L30-I34 HydrophobicContact CD1-CD1 3.92Å; L30-I34 HydrophobicContact CD1-CG1 4.21Å; L30-I34 HydrophobicContact CG-CD1 3.87Å; L30-I34 WeakPolarHBondContact O-CB 3.41Å; L30-I34 WeakPolarHBondContact O-CD1 3.42Å; L30-I34 VanDerWaalsContact O-CG1 3.26Å; L30-I34 WeakPolarHBondContact O-CG1 3.41Å; L30-I34 PolarHBondContact O-N 3.48Å; N32-I34 VanDerWaalsContact C-N 3.34Å; N32-I34 PolarHBondContact O-N 2.89Å; I34-C38 VanDerWaalsContact O-CB 3.3Å; I34-C38 WeakPolarHBondContact O-CB 3.34Å; I34-C38 PolarHBondContact O-N 3.41Å; I34-L47 HydrophobicContact CB-CD1 4.14Å; I34-L47 HydrophobicContact CG2-CD1 3.76Å; I34-L49 HydrophobicContact CD1-CD2 4.09Å; I34-V72 HydrophobicContact CD1-CG2 4.01Å
35R94Very high91.9Very high78 Ų7858.1 Ų58.129%0.29431%0.305SS..Hα-helixtrans-63.2-43.3174.6-74168.6-174.1158.6-3.8111.9K31 N32 C39 L40 D46 L47K31-R35 VanDerWaalsContact O-CG 3.25Å; K31-R35 WeakPolarHBondContact O-CG 3.37Å; K31-R35 PolarHBondContact O-N 3.37Å; N32-R35 WeakPolarHBondContact O-CB 3.02Å; N32-R35 PolarHBondContact O-N 3.36Å; N32-R35 VanDerWaalsContact O-N 3.13Å; N32-R35 PolarHBondContact OD1-NH1 3.25Å; R35-C39 CarbonylContact O-C 3.56Å; R35-C39 WeakPolarHBondContact O-CA 3.45Å; R35-C39 PolarHBondContact O-N 3.18Å; R35-C39 VanDerWaalsContact O-N 3.1Å; R35-L40 HydrophobicContact CG-CB 4.44Å; R35-L40 PolarHBondContact O-N 2.88Å; R35-D46 IonicContact CZ-OD1 2.81Å; R35-D46 IonicContact NH2-OD1 3.77Å; R35-D46 PolarHBondContact NH2-OD1 3.47Å; R35-L47 HydrophobicContact CG-CD1 3.93Å
36T93.2Very high91.7Very high81 Ų8159.8 Ų59.850%0.49732%0.315SS..Hα-helixtrans-70.4-52.717754.20000111.5N32 A33 C38 C39N32-T36 PolarHBondContact O-N 3.48Å; N32-T36 PolarHBondContact O-OG1 2.99Å; A33-T36 PolarHBondContact O-OG1 3.03Å; A33-T36 VanDerWaalsContact O-OG1 3.08Å; T36-C38 VanDerWaalsContact C-N 3.3Å; T36-C38 PolarHBondContact O-N 2.04Å; T36-C39 PolarHBondContact O-N 3.07Å; T36-C39 VanDerWaalsContact O-N 3.07Å
37K93.3Very high91.6Very high105 Ų10559 Ų5946%0.45731%0.309SS..Hα-helixtrans-59.1-38.2-177.7-168.6177.8-169.7-170.50113D16 S17 A33D16-K37 IonicContact OD1-NZ 2.74Å; D16-K37 PolarHBondContact OD1-NZ 2.96Å; D16-K37 IonicContact OD2-NZ 3.28Å; S17-K37 WeakPolarHBondContact O-CD 3.41Å; S17-K37 PolarHBondContact O-NZ 3.29Å; A33-K37 VanDerWaalsContact O-CB 3.23Å; A33-K37 WeakPolarHBondContact O-CB 3.17Å; A33-K37 PolarHBondContact O-N 3.36Å
38C91.4Very high91.5Very high35 Ų3564.1 Ų64.124%0.23633%0.331CS..THydrogen-bonded Turntrans-97.59.9179-57.60000114.2F9 I34 T36 L40F9-C38 HydrophobicContact CE2-CB 4.34Å; F9-C38 HydrophobicContact CZ-CB 4.44Å; I34-C38 VanDerWaalsContact O-CB 3.3Å; I34-C38 WeakPolarHBondContact O-CB 3.34Å; I34-C38 PolarHBondContact O-N 3.41Å; T36-C38 VanDerWaalsContact C-N 3.3Å; T36-C38 PolarHBondContact O-N 2.04Å; C38-L40 VanDerWaalsContact C-N 3.33Å; C38-L40 HydrophobicContact CB-CD1 4Å; C38-L40 HydrophobicContact CB-CD2 4.37Å; C38-L40 HydrophobicContact CB-CG 3.82Å; C38-L40 VanDerWaalsContact O-CD2 3.3Å; C38-L40 WeakPolarHBondContact O-CD2 3.08Å; C38-L40 WeakPolarHBondContact O-CG 3.14Å; C38-L40 PolarHBondContact O-N 3.24Å
39C89.2Confident91.6Very high87 Ų8759.1 Ų59.159%0.58831%0.31SS*.THydrogen-bonded Turntrans52.541.4179.8-59.30000115R35 T36 Y41R35-C39 CarbonylContact O-C 3.56Å; R35-C39 WeakPolarHBondContact O-CA 3.45Å; R35-C39 PolarHBondContact O-N 3.18Å; R35-C39 VanDerWaalsContact O-N 3.1Å; T36-C39 PolarHBondContact O-N 3.07Å; T36-C39 VanDerWaalsContact O-N 3.07Å; C39-Y41 HydrophobicContact CB-CD2 4.27Å; C39-Y41 HydrophobicContact CB-CE2 3.78Å; C39-Y41 WeakPolarHBondContact O-CD2 3.38Å; C39-Y41 PolarHBondContact O-N 2.96Å
40L89.5Confident91.5Very high18 Ų1855.9 Ų55.99%0.09429%0.292CS..  trans-94.369.7-175.2-54.9-176.1000111.8F9 R35 C38 F45 L47F9-L40 HydrophobicContact CE1-CD1 4.11Å; F9-L40 HydrophobicContact CZ-CD1 3.66Å; R35-L40 HydrophobicContact CG-CB 4.44Å; R35-L40 PolarHBondContact O-N 2.88Å; C38-L40 VanDerWaalsContact C-N 3.33Å; C38-L40 HydrophobicContact CB-CD1 4Å; C38-L40 HydrophobicContact CB-CD2 4.37Å; C38-L40 HydrophobicContact CB-CG 3.82Å; C38-L40 VanDerWaalsContact O-CD2 3.3Å; C38-L40 WeakPolarHBondContact O-CD2 3.08Å; C38-L40 WeakPolarHBondContact O-CG 3.14Å; C38-L40 PolarHBondContact O-N 3.24Å; L40-F45 HydrophobicContact CB-CE2 4.04Å; L40-F45 HydrophobicContact CB-CZ 3.93Å; L40-F45 HydrophobicContact CD1-CE2 4.32Å; L40-F45 HydrophobicContact CD2-CZ 4.3Å; L40-F45 HydrophobicContact CG-CZ 4.48Å; L40-L47 HydrophobicContact CD1-CD2 4.33Å
41Y86.2Confident91.4Very high169 Ų16957.2 Ų57.266%0.66330%0.299SS*.  trans-88.61.7-175.1-57.6-70000115.2C39C39-Y41 HydrophobicContact CB-CD2 4.27Å; C39-Y41 HydrophobicContact CB-CE2 3.78Å; C39-Y41 WeakPolarHBondContact O-CD2 3.38Å; C39-Y41 PolarHBondContact O-N 2.96Å
42S82.1Confident91Very high65 Ų6561 Ų6146%0.45532%0.324SS..  trans-74.8136.6179.4-560000112.2D44S42-D44 PolarHBondContact O-N 2.83Å
43T85Confident90.7Very high104 Ų10462.4 Ų62.464%0.63833%0.334SS*.THydrogen-bonded Turntrans-74.8-9.5178.339.60000115.1R77T43-R77 WeakPolarHBondContact O-CD 3.33Å
44D87.1Confident90.3Very high108 Ų10863.6 Ų63.658%0.57835%0.349SS*.THydrogen-bonded Turntrans-94.2-5.9-156.9-36-39000112.5S42 R77S42-D44 PolarHBondContact O-N 2.83Å; D44-R77 PolarHBondContact O-N 3.23Å
45F90.4Very high90.1Very high44 Ų4470.5 Ų70.519%0.19338%0.379CS..EExtended strand (participates in β ladder)trans-137.7156.9172.960.5-99.7000110.7L40 L47 R74 V75L40-F45 HydrophobicContact CB-CE2 4.04Å; L40-F45 HydrophobicContact CB-CZ 3.93Å; L40-F45 HydrophobicContact CD1-CE2 4.32Å; L40-F45 HydrophobicContact CD2-CZ 4.3Å; L40-F45 HydrophobicContact CG-CZ 4.48Å; F45-L47 HydrophobicContact CD2-CD2 4.39Å; F45-L47 HydrophobicContact CE2-CD2 4.32Å; F45-R74 HydrophobicContact CD2-CB 4.41Å; F45-R74 HydrophobicContact CD2-CG 4.45Å; F45-V75 CarbonylContact C-O 3.59Å; F45-V75 VanDerWaalsContact CA-O 3.22Å; F45-V75 WeakPolarHBondContact CA-O 3.31Å; F45-V75 WeakPolarHBondContact CB-O 3.15Å
46D90.8Very high90.1Very high50 Ų5070 Ų7027%0.26738%0.384SS..EExtended strand (participates in β ladder)trans-116.3168.6166.1-166.226.4000111.3K31 R35 R74 V75K31-D46 IonicContact NZ-OD2 2.68Å; R35-D46 IonicContact CZ-OD1 2.81Å; R35-D46 IonicContact NH2-OD1 3.77Å; R35-D46 PolarHBondContact NH2-OD1 3.47Å; D46-R74 WeakPolarHBondContact O-CA 3.17Å; D46-V75 PolarHBondContact N-O 3.45Å; D46-V75 PolarHBondContact O-N 3.44Å
47L93.2Very high90.1Very high0 Ų067.4 Ų67.40%037%0.366CS..EExtended strand (participates in β ladder)trans-105.5109178.3-57.7-176.9000109.7F9 K31 I34 R35 L40 F45 V72 R74F9-L47 HydrophobicContact CE1-CD2 4.19Å; K31-L47 WeakPolarHBondContact CE-O 3.41Å; K31-L47 HydrophobicContact CG-CB 4.36Å; I34-L47 HydrophobicContact CB-CD1 4.14Å; I34-L47 HydrophobicContact CG2-CD1 3.76Å; R35-L47 HydrophobicContact CG-CD1 3.93Å; L40-L47 HydrophobicContact CD1-CD2 4.33Å; F45-L47 HydrophobicContact CD2-CD2 4.39Å; F45-L47 HydrophobicContact CE2-CD2 4.32Å; L47-V72 HydrophobicContact CB-CG1 4.27Å; L47-V72 HydrophobicContact CD2-CG1 4.11Å; L47-R74 HydrophobicContact CD2-CG 3.85Å
48K93.3Very high89.9Confident108 Ų10867 Ų6747%0.4738%0.376SS..EExtended strand (participates in β ladder)trans-81.2133.8163.2-65.1-163.9-179.6-169.30109R73 V75K48-R73 HydrophobicContact CB-CB 4.46Å; K48-R73 PolarHBondContact N-O 2.89Å; K48-R73 PolarHBondContact O-N 3.4Å; K48-V75 HydrophobicContact CB-CG2 4.38Å; K48-V75 HydrophobicContact CD-CG2 3.97Å; K48-V75 HydrophobicContact CG-CG2 3.87Å
49L95.4Very high89.9Confident0 Ų072.7 Ų72.70%040%0.397CS..EExtended strand (participates in β ladder)trans-107.6138.6176.7-56.3-175.1000109.3V27 L30 K31 I34 Y57 I64 I70 V72V27-L49 HydrophobicContact CG1-CD1 4.25Å; L30-L49 HydrophobicContact CB-CD1 4.42Å; L30-L49 HydrophobicContact CD2-CD1 3.81Å; L30-L49 HydrophobicContact CG-CD1 4.12Å; K31-L49 HydrophobicContact CG-CD1 4.08Å; K31-L49 HydrophobicContact CG-CG 4.23Å; I34-L49 HydrophobicContact CD1-CD2 4.09Å; L49-Y57 HydrophobicContact CB-CD2 4.09Å; L49-Y57 PolarHBondContact O-N 3.22Å; L49-I64 HydrophobicContact CD1-CD1 4.24Å; L49-I70 HydrophobicContact CB-CG2 3.96Å; L49-I70 HydrophobicContact CD2-CG2 4.21Å; L49-V72 HydrophobicContact CD2-CB 4.41Å; L49-V72 HydrophobicContact CD2-CG1 4.06Å; L49-V72 HydrophobicContact CD2-CG2 3.89Å
50E94Very high90Very high17 Ų1771.8 Ų71.88%0.07939%0.386CS..EExtended strand (participates in β ladder)trans-137.7135.6179.3-53.9175.116600109.3K55 V56 I70 V71 R73E50-K55 CarbonylContact C-O 3.53Å; E50-K55 VanDerWaalsContact CA-O 3.28Å; E50-K55 WeakPolarHBondContact CA-O 3.43Å; E50-V56 HydrophobicContact CG-CG1 4.31Å; E50-V56 HydrophobicContact CG-CG2 4.15Å; E50-I70 CarbonylContact O-C 3.6Å; E50-I70 WeakPolarHBondContact O-CA 3.08Å; E50-I70 WeakPolarHBondContact O-CG2 3.41Å; E50-V71 HydrophobicContact CB-CB 4.39Å; E50-V71 PolarHBondContact N-O 2.95Å; E50-V71 PolarHBondContact O-N 3.38Å; E50-R73 VanDerWaalsContact OE1-CD 3.22Å; E50-R73 WeakPolarHBondContact OE1-CD 3.43Å; E50-R73 IonicContact OE1-CZ 2.65Å; E50-R73 IonicContact OE1-NE 2.82Å; E50-R73 PolarHBondContact OE1-NE 3.2Å; E50-R73 IonicContact OE1-NH1 2.82Å; E50-R73 PolarHBondContact OE1-NH1 3.03Å; E50-R73 IonicContact OE1-NH2 3.78Å; E50-R73 PolarHBondContact OE1-NH2 3.19Å; E50-R73 IonicContact OE2-CZ 2.69Å; E50-R73 IonicContact OE2-NE 3.03Å; E50-R73 PolarHBondContact OE2-NE 3.24Å; E50-R73 IonicContact OE2-NH1 3.18Å; E50-R73 IonicContact OE2-NH2 3.76Å; E50-R73 PolarHBondContact OE2-NH2 3.35Å
51D92.4Very high90.1Very high27 Ų2777.2 Ų77.214%0.14442%0.415CS..EExtended strand (participates in β ladder)trans-72.6162170.7176.941.4000111.5T53 G54 K55 Y57D51-T53 PolarHBondContact O-N 2.95Å; D51-T53 VanDerWaalsContact OD2-CB 3.27Å; D51-T53 WeakPolarHBondContact OD2-CB 3.41Å; D51-T53 VanDerWaalsContact OD2-CG2 3.27Å; D51-T53 WeakPolarHBondContact OD2-CG2 3.25Å; D51-T53 PolarHBondContact OD2-N 3.07Å; D51-T53 PolarHBondContact OD2-OG1 2.94Å; D51-G54 WeakPolarHBondContact O-CA 3.28Å; D51-G54 PolarHBondContact O-N 3.38Å; D51-K55 HydrophobicContact CB-CB 4.45Å; D51-K55 PolarHBondContact N-O 3.26Å; D51-Y57 HydrophobicContact CB-CE2 3.87Å
52T87Confident90.5Very high97 Ų9773 Ų7360%0.59540%0.402SS*.THydrogen-bonded Turntrans-50.7-32.4166.548.60000114G54 S69T52-G54 PolarHBondContact O-N 3.37Å; T52-S69 WeakPolarHBondContact CG2-OG 3.49Å; T52-S69 PolarHBondContact N-O 2.76Å
53T87.5Confident91Very high92 Ų9275.2 Ų75.256%0.56441%0.408SS*.THydrogen-bonded Turntrans-73.40.6173.164.20000114.3D51 K55D51-T53 PolarHBondContact O-N 2.95Å; D51-T53 VanDerWaalsContact OD2-CB 3.27Å; D51-T53 WeakPolarHBondContact OD2-CB 3.41Å; D51-T53 VanDerWaalsContact OD2-CG2 3.27Å; D51-T53 WeakPolarHBondContact OD2-CG2 3.25Å; D51-T53 PolarHBondContact OD2-N 3.07Å; D51-T53 PolarHBondContact OD2-OG1 2.94Å; T53-K55 VanDerWaalsContact C-N 3.29Å; T53-K55 PolarHBondContact O-N 3.16Å; T53-K55 WeakPolarHBondContact OG1-CD 3.34Å; T53-K55 WeakPolarHBondContact OG1-CG 3.27Å
54G86.1Confident91.5Very high50 Ų5070.3 Ų70.352%0.51538%0.377SS..  trans82.2-1.2-179.200000114.8D51 T52 V56D51-G54 WeakPolarHBondContact O-CA 3.28Å; D51-G54 PolarHBondContact O-N 3.38Å; T52-G54 PolarHBondContact O-N 3.37Å; G54-V56 PolarHBondContact O-N 3.47Å
55K90.6Very high91.8Very high146 Ų14668.6 Ų68.664%0.63537%0.373SS*.  trans-64.1126.4175.5-67.3175-175.6175.50110.3E50 D51 T53E50-K55 CarbonylContact C-O 3.53Å; E50-K55 VanDerWaalsContact CA-O 3.28Å; E50-K55 WeakPolarHBondContact CA-O 3.43Å; D51-K55 HydrophobicContact CB-CB 4.45Å; D51-K55 PolarHBondContact N-O 3.26Å; T53-K55 VanDerWaalsContact C-N 3.29Å; T53-K55 PolarHBondContact O-N 3.16Å; T53-K55 WeakPolarHBondContact OG1-CD 3.34Å; T53-K55 WeakPolarHBondContact OG1-CG 3.27Å
56V93.4Very high91.9Very high66 Ų6670.7 Ų70.740%0.438%0.381SS..EExtended strand (participates in β ladder)trans-97.6106.9-176.1-172.30000110.3E50 G54 S58E50-V56 HydrophobicContact CG-CG1 4.31Å; E50-V56 HydrophobicContact CG-CG2 4.15Å; G54-V56 PolarHBondContact O-N 3.47Å; V56-S58 PolarHBondContact O-N 3.13Å; V56-S58 PolarHBondContact O-OG 3.31Å
57Y93.9Very high92Very high28 Ų2874.4 Ų74.411%0.1139%0.393CS..EExtended strand (participates in β ladder)trans-65.9101.1177.8-66.7-69.5000110.5V27 L49 D51 E62 I64V27-Y57 HydrophobicContact CG2-CD1 4.13Å; V27-Y57 HydrophobicContact CG2-CG 4.06Å; L49-Y57 HydrophobicContact CB-CD2 4.09Å; L49-Y57 PolarHBondContact O-N 3.22Å; D51-Y57 HydrophobicContact CB-CE2 3.87Å; Y57-E62 HydrophobicContact CD1-CG 4.11Å; Y57-E62 HydrophobicContact CE1-CG 4.48Å; Y57-I64 HydrophobicContact CD1-CD1 4.2Å; Y57-I64 HydrophobicContact CD1-CG1 4.09Å; Y57-I64 HydrophobicContact CD2-CD1 3.95Å; Y57-I64 HydrophobicContact CD2-CG1 4.5Å; Y57-I64 HydrophobicContact CE1-CD1 4.26Å; Y57-I64 HydrophobicContact CE1-CG1 3.79Å; Y57-I64 HydrophobicContact CE2-CD1 4Å; Y57-I64 HydrophobicContact CE2-CG1 4.2Å; Y57-I64 HydrophobicContact CG-CD1 4.05Å; Y57-I64 HydrophobicContact CG-CG1 4.44Å
58S89.8Confident92Very high96 Ų9675.2 Ų75.267%0.67140%0.398SS*.  trans-106.5-20.1-169.2-59.10000113.1V56V56-S58 PolarHBondContact O-N 3.13Å; V56-S58 PolarHBondContact O-OG 3.31Å
59K91Very high92.1Very high154 Ų15472.3 Ų72.367%0.6739%0.391SS*.  trans-97.7133.9175-62.8174.2-177.81760109.3V27 D61 E62V27-K59 WeakPolarHBondContact CB-O 3.28Å; V27-K59 WeakPolarHBondContact CG1-O 3.46Å; K59-D61 PolarHBondContact O-N 3.16Å; K59-E62 HydrophobicContact CB-CB 4.27Å; K59-E62 WeakPolarHBondContact O-CB 3.45Å; K59-E62 PolarHBondContact O-N 3.42Å
60D91.3Very high92.1Very high68 Ų6872.5 Ų72.536%0.36439%0.392SS..THydrogen-bonded Turntrans-70-23.1-179.4-91.7-1.5000113.1V27 K28 K31V27-D60 PolarHBondContact N-O 3.29Å; K28-D60 HydrophobicContact CB-CB 4.07Å; K28-D60 WeakPolarHBondContact CB-O 3.16Å; K28-D60 PolarHBondContact N-O 3.15Å; K31-D60 WeakPolarHBondContact CE-OD1 3.25Å; K31-D60 IonicContact NZ-OD1 3.95Å; K31-D60 PolarHBondContact NZ-OD1 3.43Å
61D92.5Very high92.1Very high132 Ų13273.7 Ų73.771%0.70640%0.401SS*.THydrogen-bonded Turntrans-91.11.3179.9-42.6-68.4000113.6K59K59-D61 PolarHBondContact O-N 3.16Å
62E93.6Very high92.3Very high81 Ų8172.5 Ų72.538%0.37939%0.394SS..PPolyproline II helixtrans-70.7134.2179.5-162.2171.1168.300110.4V27 Y57 K59V27-E62 HydrophobicContact CG2-CB 3.96Å; V27-E62 WeakPolarHBondContact CG2-O 3.23Å; V27-E62 PolarHBondContact N-O 3.26Å; Y57-E62 HydrophobicContact CD1-CG 4.11Å; Y57-E62 HydrophobicContact CE1-CG 4.48Å; K59-E62 HydrophobicContact CB-CB 4.27Å; K59-E62 WeakPolarHBondContact O-CB 3.45Å; K59-E62 PolarHBondContact O-N 3.42Å
63L93.5Very high92.6Very high112 Ų11272.2 Ų72.259%0.58638%0.382SS*.EExtended strand (participates in β ladder)trans-94.5123.8-173.9-67179.5000111.4
64I94.4Very high92.9Very high0 Ų073.9 Ų73.90%038%0.378CS..EExtended strand (participates in β ladder)trans-103.6120.9-177.9-68.8174.6000108.6V5 S24 I25 V27 L30 L49 Y57 S68 I70V5-I64 HydrophobicContact CG2-CG2 4.47Å; S24-I64 CarbonylContact C-O 3.51Å; S24-I64 WeakPolarHBondContact CA-O 3.12Å; S24-I64 VanDerWaalsContact CB-O 3.28Å; S24-I64 WeakPolarHBondContact CB-O 3.39Å; I25-I64 HydrophobicContact CG2-CB 4.17Å; I25-I64 HydrophobicContact CG2-CG2 4.37Å; I25-I64 PolarHBondContact N-O 2.86Å; I25-I64 PolarHBondContact O-N 2.94Å; V27-I64 HydrophobicContact CG2-CD1 3.58Å; V27-I64 HydrophobicContact CG2-CG1 4.1Å; L30-I64 HydrophobicContact CD2-CD1 3.8Å; L30-I64 HydrophobicContact CD2-CG2 4.49Å; L49-I64 HydrophobicContact CD1-CD1 4.24Å; Y57-I64 HydrophobicContact CD1-CD1 4.2Å; Y57-I64 HydrophobicContact CD1-CG1 4.09Å; Y57-I64 HydrophobicContact CD2-CD1 3.95Å; Y57-I64 HydrophobicContact CD2-CG1 4.5Å; Y57-I64 HydrophobicContact CE1-CD1 4.26Å; Y57-I64 HydrophobicContact CE1-CG1 3.79Å; Y57-I64 HydrophobicContact CE2-CD1 4Å; Y57-I64 HydrophobicContact CE2-CG1 4.2Å; Y57-I64 HydrophobicContact CG-CD1 4.05Å; Y57-I64 HydrophobicContact CG-CG1 4.44Å; I64-S68 WeakPolarHBondContact CG2-OG 3.32Å; I64-I70 HydrophobicContact CD1-CD1 4.08Å; I64-I70 HydrophobicContact CG2-CD1 3.7Å
65P93.6Very high93.1Very high73 Ų7373.9 Ų73.947%0.47437%0.368SS..EExtended strand (participates in β ladder)trans-70.1155.5-176.628.9-35.1000112.6S68P65-S68 VanDerWaalsContact O-CB 3.28Å; P65-S68 WeakPolarHBondContact O-CB 3.37Å; P65-S68 PolarHBondContact O-N 3.17Å; P65-S68 PolarHBondContact O-OG 3.48Å
66K93.6Very high93.2Very high87 Ų8771.6 Ų71.638%0.37837%0.368SS..THydrogen-bonded Turntrans-54.4147.8168.963.9-173.5177.9-172.20112.3S3 F20 S23 S68S3-K66 WeakPolarHBondContact OG-CD 3.09Å; F20-K66 HydrophobicContact CE1-CB 4.35Å; F20-K66 HydrophobicContact CZ-CB 3.96Å; S23-K66 PolarHBondContact O-N 3.41Å; K66-S68 PolarHBondContact O-N 2.95Å
67Y92.5Very high92.7Very high129 Ų12974.5 Ų74.551%0.50637%0.372SS..THydrogen-bonded Turntrans62.210.8-176.7-44.9-61.9000116.1I4 Y6I4-Y67 HydrophobicContact CB-CE1 4.4Å; I4-Y67 WeakPolarHBondContact O-CA 3.26Å; I4-Y67 PolarHBondContact O-N 3.32Å; Y6-Y67 HydrophobicContact CE2-CD1 4.35Å
68S93.6Very high91.8Very high16 Ų1680.2 Ų80.211%0.11240%0.404CS..  trans-60.8156.4164.553.20000112.2Y6 I64 P65 K66Y6-S68 PolarHBondContact N-O 3.05Å; I64-S68 WeakPolarHBondContact CG2-OG 3.32Å; P65-S68 VanDerWaalsContact O-CB 3.28Å; P65-S68 WeakPolarHBondContact O-CB 3.37Å; P65-S68 PolarHBondContact O-N 3.17Å; P65-S68 PolarHBondContact O-OG 3.48Å; K66-S68 PolarHBondContact O-N 2.95Å
69S94.2Very high90.6Very high47 Ų4781.8 Ų81.833%0.32941%0.409SS..EExtended strand (participates in β ladder)trans-129.1125.1177.663.20000111.6Y6 T52Y6-S69 CarbonylContact O-C 3.45Å; Y6-S69 VanDerWaalsContact O-CA 3.32Å; Y6-S69 WeakPolarHBondContact O-CA 3.16Å; T52-S69 WeakPolarHBondContact CG2-OG 3.49Å; T52-S69 PolarHBondContact N-O 2.76Å
70I95.3Very high89Confident4 Ų478.4 Ų78.42%0.02141%0.41CS..EExtended strand (participates in β ladder)trans-129.3130.9-158.2-60.4168.7000111.7V5 Y6 F7 K8 L30 L49 E50 I64 V72V5-I70 HydrophobicContact CG1-CD1 3.42Å; V5-I70 VanDerWaalsContact CG1-CD1 3.42Å; V5-I70 HydrophobicContact CG1-CG1 4.25Å; Y6-I70 PolarHBondContact O-N 3.01Å; F7-I70 CarbonylContact C-O 3.58Å; F7-I70 VanDerWaalsContact CA-O 3.28Å; F7-I70 WeakPolarHBondContact CA-O 3.39Å; K8-I70 PolarHBondContact N-O 3.03Å; L30-I70 HydrophobicContact CD2-CD1 3.45Å; L30-I70 VanDerWaalsContact CD2-CD1 3.45Å; L49-I70 HydrophobicContact CB-CG2 3.96Å; L49-I70 HydrophobicContact CD2-CG2 4.21Å; E50-I70 CarbonylContact O-C 3.6Å; E50-I70 WeakPolarHBondContact O-CA 3.08Å; E50-I70 WeakPolarHBondContact O-CG2 3.41Å; I64-I70 HydrophobicContact CD1-CD1 4.08Å; I64-I70 HydrophobicContact CG2-CD1 3.7Å; I70-V72 HydrophobicContact CG2-CG2 4.46Å
71V95.4Very high87.3Confident43 Ų4383.3 Ų83.326%0.26143%0.431SS..EExtended strand (participates in β ladder)trans-87.9117.5172.5-177.50000109.5K8 K10 E50K8-V71 CarbonylContact O-C 3.59Å; K8-V71 WeakPolarHBondContact O-CA 3.44Å; K10-V71 HydrophobicContact CB-CG1 3.82Å; K10-V71 HydrophobicContact CD-CG1 4.49Å; K10-V71 HydrophobicContact CG-CG1 4.38Å; E50-V71 HydrophobicContact CB-CB 4.39Å; E50-V71 PolarHBondContact N-O 2.95Å; E50-V71 PolarHBondContact O-N 3.38Å
72V95.4Very high85.4Confident1 Ų182.2 Ų82.21%0.00642%0.423CS..EExtended strand (participates in β ladder)trans-98.3126.4-179.3-172.10000109.9F7 K8 F9 K10 I34 L47 L49 I70F7-V72 HydrophobicContact CB-CG2 3.96Å; F7-V72 HydrophobicContact CD2-CG2 3.86Å; F7-V72 HydrophobicContact CG-CG2 4.36Å; K8-V72 PolarHBondContact O-N 3.4Å; F9-V72 CarbonylContact C-O 3.53Å; F9-V72 VanDerWaalsContact CA-O 3.29Å; F9-V72 WeakPolarHBondContact CA-O 3.34Å; F9-V72 HydrophobicContact CD1-CB 3.83Å; F9-V72 HydrophobicContact CD1-CG1 3.73Å; F9-V72 HydrophobicContact CE1-CB 4.05Å; F9-V72 HydrophobicContact CE1-CG1 3.5Å; F9-V72 HydrophobicContact CG-CB 4.42Å; F9-V72 HydrophobicContact CZ-CG1 4.33Å; K10-V72 PolarHBondContact N-O 3.16Å; I34-V72 HydrophobicContact CD1-CG2 4.01Å; L47-V72 HydrophobicContact CB-CG1 4.27Å; L47-V72 HydrophobicContact CD2-CG1 4.11Å; L49-V72 HydrophobicContact CD2-CB 4.41Å; L49-V72 HydrophobicContact CD2-CG1 4.06Å; L49-V72 HydrophobicContact CD2-CG2 3.89Å; I70-V72 HydrophobicContact CG2-CG2 4.46Å
73R93.3Very high83.1Confident91 Ų9187.6 Ų87.634%0.34345%0.449SS..EExtended strand (participates in β ladder)trans-116.5122.8175.7-59.7-172.9-173.91766.9109.9K10 K48 E50K10-R73 HydrophobicContact CB-CG 4.08Å; K10-R73 HydrophobicContact CD-CG 4.15Å; K10-R73 VanDerWaalsContact CD-NE 3.29Å; K10-R73 VanDerWaalsContact NZ-CZ 3.3Å; K10-R73 VanDerWaalsContact NZ-NH2 3.11Å; K48-R73 HydrophobicContact CB-CB 4.46Å; K48-R73 PolarHBondContact N-O 2.89Å; K48-R73 PolarHBondContact O-N 3.4Å; E50-R73 VanDerWaalsContact OE1-CD 3.22Å; E50-R73 WeakPolarHBondContact OE1-CD 3.43Å; E50-R73 IonicContact OE1-CZ 2.65Å; E50-R73 IonicContact OE1-NE 2.82Å; E50-R73 PolarHBondContact OE1-NE 3.2Å; E50-R73 IonicContact OE1-NH1 2.82Å; E50-R73 PolarHBondContact OE1-NH1 3.03Å; E50-R73 IonicContact OE1-NH2 3.78Å; E50-R73 PolarHBondContact OE1-NH2 3.19Å; E50-R73 IonicContact OE2-CZ 2.69Å; E50-R73 IonicContact OE2-NE 3.03Å; E50-R73 PolarHBondContact OE2-NE 3.24Å; E50-R73 IonicContact OE2-NH1 3.18Å; E50-R73 IonicContact OE2-NH2 3.76Å; E50-R73 PolarHBondContact OE2-NH2 3.35Å
74R93.7Very high80.8Confident127 Ų12791.3 Ų91.348%0.47946%0.46SS..EExtended strand (participates in β ladder)trans-77.8126.9168.4-57.1-172.5-167.6-179.44.7108.3F9 F45 D46 L47F9-R74 HydrophobicContact CD1-CG 4.23Å; F9-R74 HydrophobicContact CE1-CG 4.06Å; F45-R74 HydrophobicContact CD2-CB 4.41Å; F45-R74 HydrophobicContact CD2-CG 4.45Å; D46-R74 WeakPolarHBondContact O-CA 3.17Å; L47-R74 HydrophobicContact CD2-CG 3.85Å
75V91.5Very high78.1Confident50 Ų50101.4 Ų101.430%0.30350%0.504SS..EExtended strand (participates in β ladder)trans-126129.8-179.5-178.30000108.4F45 D46 K48 R77F45-V75 CarbonylContact C-O 3.59Å; F45-V75 VanDerWaalsContact CA-O 3.22Å; F45-V75 WeakPolarHBondContact CA-O 3.31Å; F45-V75 WeakPolarHBondContact CB-O 3.15Å; D46-V75 PolarHBondContact N-O 3.45Å; D46-V75 PolarHBondContact O-N 3.44Å; K48-V75 HydrophobicContact CB-CG2 4.38Å; K48-V75 HydrophobicContact CD-CG2 3.97Å; K48-V75 HydrophobicContact CG-CG2 3.87Å; V75-R77 PolarHBondContact O-N 2.9Å
76P91.3Very high75.5Confident98 Ų98106.7 Ų106.764%0.63652%0.519SS*.EExtended strand (participates in β ladder)trans-54.8136.7175.8-25.134.7000111.6L78P76-L78 PolarHBondContact O-N 2.81Å
77R84.2Confident72.7Confident127 Ų127112 Ų11248%0.47955%0.546SS..  trans-84.4104.2-177.9-169.5178.5-174.4-157.31.1109.7T43 D44 V75 V79T43-R77 WeakPolarHBondContact O-CD 3.33Å; D44-R77 PolarHBondContact O-N 3.23Å; V75-R77 PolarHBondContact O-N 2.9Å; R77-V79 PolarHBondContact O-N 2.86Å
78L73.7Confident70Confident149 Ų149113.4 Ų113.478%0.7856%0.559SS**  trans-61.8126.7171-60.8179.6000109.3P76 A80P76-L78 PolarHBondContact O-N 2.81Å; L78-A80 PolarHBondContact O-N 3.31Å
79V64.3Low67.2Low128 Ų128115.3 Ų115.378%0.77658%0.581SS**  trans-85.445-169.6-162.70000111.3R77R77-V79 PolarHBondContact O-N 2.86Å
80A57.8Low64.5Low83 Ų83119.1 Ų119.169%0.68660%0.604SS**  trans-89.7-29.3-165.900000115L78L78-A80 PolarHBondContact O-N 3.31Å
81E56.5Low61.9Low172 Ų172125.7 Ų125.780%0.80464%0.64SS**SBendtrans-114.3-8.3-160.5-61.5-171.1118.900116.3Q83E81-Q83 PolarHBondContact O-N 3.3Å; E81-Q83 VanDerWaalsContact O-N 3.16Å
82I52.2Low59.3Low108 Ų108132.7 Ų132.755%0.55467%0.669SS**THydrogen-bonded Turntrans-77.7-1.4-171.2-45.2178.3000112.8
83Q45.7Very low56.8Low194 Ų194138 Ų13891%0.90770%0.702SS**THydrogen-bonded Turntrans-89.49.1179.8-62.6-165.112.200114.7E81E81-Q83 PolarHBondContact O-N 3.3Å; E81-Q83 VanDerWaalsContact O-N 3.16Å
84K44.9Very low54.4Low191 Ų191136.7 Ų136.783%0.8370%0.704SS**SBendtrans-105.1134.2165.3-68.4179-178.9172.70109.7
85K36.8Very low52Low212 Ų212138 Ų13892%0.92271%0.709SS**SBendtrans78.758.1174.7-154.7179.1-178.1175.90118
86K39.2Very low49.7Very low183 Ų183146.1 Ų146.180%0.79673%0.734SS**  -148.5102.4129.2-151.7173.5-171.71800111
87Q34.7Very low47.6Very low200 Ų200145.9 Ų145.994%0.93572%0.724SS**  trans-69.5135.9166.9-73169-57.100108.7
88M35.6Very low45.8Very low158 Ų158144.2 Ų144.278%0.77873%0.725SS**  trans-145.8156.1172.1-163.262.882.300107.9
89G34.8Very low44.6Very low55 Ų55144.6 Ų144.657%0.56772%0.722SS**  trans-59.8149.3-162.600000116.4D91G89-D91 VanDerWaalsContact C-N 3.34Å; G89-D91 PolarHBondContact O-N 3.45Å
90P37.6Very low43.8Very low127 Ų127145.4 Ų145.483%0.82572%0.715SS**THydrogen-bonded Turntrans-88.538.3-169.938.9-38.9000114.9
91D41.7Very low43.1Very low143 Ų143146.4 Ų146.477%0.76571%0.709SS**THydrogen-bonded Turntrans-118.7-4.9-168.3-73.9-68.8000116.5G89G89-D91 VanDerWaalsContact C-N 3.34Å; G89-D91 PolarHBondContact O-N 3.45Å
92E40.4Very low42.7Very low189 Ų189145.8 Ų145.888%0.88371%0.706SS**SBendtrans-124.437.3-171.5-146.9-171.8152.400115.7
93V43.2Very low42.2Very low114 Ų114146.6 Ų146.669%0.69172%0.716SS**  trans-128.527.8-179.7-155.90000113.5W95V93-W95 PolarHBondContact O-N 2.93Å
94T43.4Very low41.8Very low63 Ų63141.1 Ų141.139%0.38770%0.704SS.*THydrogen-bonded Turntrans-85.1-12.3-163.5-44.20000115.4L98T94-L98 HydrophobicContact CG2-CD1 4.07Å; T94-L98 WeakPolarHBondContact O-CD1 3.42Å
95W41.7Very low41.4Very low153 Ų153136.7 Ų136.758%0.5870%0.703SS**THydrogen-bonded Turntrans-107.4-6.1-166.5-58.4111.2000117.1V93 P155 A157V93-W95 PolarHBondContact O-N 2.93Å; W95-P155 HydrophobicContact CE3-CB 4.22Å; W95-P155 HydrophobicContact CH2-CB 4.16Å; W95-P155 HydrophobicContact CZ3-CB 3.67Å; W95-A157 HydrophobicContact CD2-CB 3.94Å; W95-A157 VanDerWaalsContact CE2-CB 3.41Å; W95-A157 HydrophobicContact CG-CB 4.15Å; W95-A157 HydrophobicContact CZ2-CB 3.83Å; W95-A157 VanDerWaalsContact NE1-CB 3.3Å
96R44.8Very low41.4Very low221 Ų221131.8 Ų131.883%0.83470%0.695SS**THydrogen-bonded Turntrans-108.6-34.6171.6-78-174.6175.7171.80.7113.4
97E45.9Very low41.2Very low93 Ų93131.4 Ų131.444%0.43570%0.697SS.*SBendtrans-76.8-38.3-176.7-129.958-156.200112.7Q99 K100 N101E97-Q99 VanDerWaalsContact C-N 3.27Å; E97-Q99 PolarHBondContact O-N 3.41Å; E97-K100 WeakPolarHBondContact O-CB 3.27Å; E97-K100 PolarHBondContact O-N 2.95Å; E97-N101 VanDerWaalsContact O-CG 3.3Å; E97-N101 PolarHBondContact O-N 3.28Å; E97-N101 PolarHBondContact O-OD1 2.9Å
98L46.1Very low41.2Very low93 Ų93128.4 Ų128.449%0.48769%0.692SS.*Hα-helixtrans-60.9-32.6178.3-96.678.7000113.3T94 K100T94-L98 HydrophobicContact CG2-CD1 4.07Å; T94-L98 WeakPolarHBondContact O-CD1 3.42Å; L98-K100 VanDerWaalsContact C-N 3.26Å; L98-K100 PolarHBondContact O-N 2.93Å
99Q48.7Very low40.9Very low157 Ų157125.8 Ų125.873%0.73469%0.69SS**Hα-helixtrans-73.6-17.2176.4-70.5-166.3-21.600113.4E97E97-Q99 VanDerWaalsContact C-N 3.27Å; E97-Q99 PolarHBondContact O-N 3.41Å
100K48.9Very low40.9Very low144 Ų144132.2 Ų132.263%0.62670%0.704SS**Hα-helixtrans-91.7-24.4179.4-158.8176.8-178.7-1740112.6E97 L98E97-K100 WeakPolarHBondContact O-CB 3.27Å; E97-K100 PolarHBondContact O-N 2.95Å; L98-K100 VanDerWaalsContact C-N 3.26Å; L98-K100 PolarHBondContact O-N 2.93Å
101N43.1Very low40.6Very low105 Ų105129.3 Ų129.356%0.56170%0.698SS**Hα-helixtrans-90.8-9.2-172.2-64.1-9.4000114.2E97E97-N101 VanDerWaalsContact O-CG 3.3Å; E97-N101 PolarHBondContact O-N 3.28Å; E97-N101 PolarHBondContact O-OD1 2.9Å
102H46.9Very low40.8Very low158 Ų158126.9 Ų126.973%0.73169%0.691SS**THydrogen-bonded Turntrans-96.81-178.9-88.3-74.9000115.5
103T41.3Very low41.5Very low125 Ų125126.1 Ų126.177%0.76769%0.685SS**SBendtrans-119.47.3177.644.40000113.8
104A39Very low42.1Very low80 Ų80127.9 Ų127.966%0.66169%0.69SS**  trans-97.97.1-178.400000114.2S106A104-S106 VanDerWaalsContact C-N 3.27Å; A104-S106 PolarHBondContact O-N 3.17Å; A104-S106 VanDerWaalsContact O-N 3.1Å
105A35.2Very low43Very low97 Ų97129.3 Ų129.380%0.80270%0.695SS**  trans-8757-177.200000112.6
106S36.3Very low44.1Very low109 Ų109126.8 Ų126.876%0.76269%0.692SS**SBendtrans-154.8105.4163.8-170.60000107.5A104A104-S106 VanDerWaalsContact C-N 3.27Å; A104-S106 PolarHBondContact O-N 3.17Å; A104-S106 VanDerWaalsContact O-N 3.1Å
107E36Very low45.4Very low175 Ų175118 Ų11882%0.81866%0.661SS**  trans-61.5138.6179.4-64.8109.8-142.200110.2
108T34Very low46.6Very low138 Ų138117.3 Ų117.385%0.84767%0.672SS**  -147.514454.3-55.20000111
109S30.5Very low47.9Very low103 Ų103118.4 Ų118.472%0.7268%0.678SS**  trans-126.4117.8-153.154.10000116.6
110H35.2Very low49.1Very low190 Ų190111.9 Ų111.988%0.8865%0.65SS**  trans-121.293.2158.9-77.7-84.4000110.2S112H110-S112 PolarHBondContact O-N 2.93Å
111G29.6Very low50.6Low66 Ų66113.2 Ų113.268%0.6866%0.664SS**  trans-80.4100.7-179.400000112.4K113G111-K113 VanDerWaalsContact C-N 3.28Å; G111-K113 PolarHBondContact O-N 2.86Å
112S46.9Very low52.4Low91 Ų91111.4 Ų111.464%0.63665%0.654SS**  trans-63.486.2166.942.70000110.5H110H110-S112 PolarHBondContact O-N 2.93Å
113K53.9Low54.3Low173 Ų173107.8 Ų107.875%0.75264%0.644SS**  trans-60.2170173.6-71.4170.1-175.8167.60110.4G111 I115G111-K113 VanDerWaalsContact C-N 3.28Å; G111-K113 PolarHBondContact O-N 2.86Å; K113-I115 HydrophobicContact CB-CG1 4.4Å; K113-I115 PolarHBondContact O-N 3.27Å
114L56.9Low56.2Low152 Ų152109.1 Ų109.180%0.79664%0.642SS**SBendtrans-71.355.8-176.9-133.6158.2000112.6
115I61.6Low58.5Low93 Ų93113.2 Ų113.248%0.47765%0.648SS.*  trans-75.5140.3-178.6-62.6164.6000109K113 L117 R134K113-I115 HydrophobicContact CB-CG1 4.4Å; K113-I115 PolarHBondContact O-N 3.27Å; I115-L117 PolarHBondContact O-N 3.32Å; I115-R134 PolarHBondContact O-NH1 3.39Å
116N65.2Low60.9Low99 Ų99112.9 Ų112.953%0.52963%0.629SS.*  trans-77.3110.8166.3-74.6-18000108.7A118 D119N116-A118 PolarHBondContact O-N 3.4Å; N116-D119 HydrophobicContact CB-CB 4.25Å; N116-D119 WeakPolarHBondContact CB-OD2 3.4Å; N116-D119 PolarHBondContact ND2-OD2 3.06Å; N116-D119 PolarHBondContact O-N 3.44Å
117L72.5Confident63.4Low36 Ų36111.1 Ų111.119%0.18861%0.608CS.*THydrogen-bonded Turntrans-59.1-18.5172.5-83.764000112.4I115 S120 K127 L130 M131I115-L117 PolarHBondContact O-N 3.32Å; L117-S120 PolarHBondContact O-OG 3.13Å; L117-K127 WeakPolarHBondContact O-CE 3.44Å; L117-K127 PolarHBondContact O-NZ 3.1Å; L117-L130 HydrophobicContact CD2-CB 3.92Å; L117-L130 HydrophobicContact CG-CB 4.37Å; L117-M131 HydrophobicContact CD2-CB 3.94Å
118A70.5Confident65.7Low79 Ų79106.3 Ų106.365%0.65359%0.587SS**THydrogen-bonded Turntrans-63.3-40.717300000112.5N116N116-A118 PolarHBondContact O-N 3.4Å
119D74.6Confident68.3Low116 Ų116106.6 Ų106.662%0.6258%0.576SS**SBendtrans-105.511.2-164.5-47.9-43.1000113.1N116N116-D119 HydrophobicContact CB-CB 4.25Å; N116-D119 WeakPolarHBondContact CB-OD2 3.4Å; N116-D119 PolarHBondContact ND2-OD2 3.06Å; N116-D119 PolarHBondContact O-N 3.44Å
120S73.5Confident71Confident20 Ų20103.6 Ų103.614%0.1455%0.552CS.*  trans-107.8126.9-174.960.60000112.4L117 L122L117-S120 PolarHBondContact O-OG 3.13Å; S120-L122 PolarHBondContact O-N 2.67Å
121D80.4Confident73.3Confident173 Ų173100 Ų10093%0.92554%0.537SS*.  trans-72.230.6179-51.7-64.4000114.5
122L80Confident76Confident67 Ų67102.7 Ų102.735%0.35153%0.534SS..  trans-78.4147.1176.4-59.6178.1000110.4S120 E126 L130S120-L122 PolarHBondContact O-N 2.67Å; L122-E126 HydrophobicContact CD1-CG 4.46Å; L122-L130 HydrophobicContact CD1-CD1 3.52Å
123P87.9Confident77.8Confident81 Ų81103.1 Ų103.153%0.52653%0.526SS..  trans-59.3151.4175.526-34.1000111.2E125 E126 K127P123-E125 PolarHBondContact O-N 2.84Å; P123-E125 VanDerWaalsContact O-N 3.17Å; P123-E126 HydrophobicContact CG-CB 3.95Å; P123-E126 PolarHBondContact O-N 2.65Å; P123-K127 PolarHBondContact O-N 3.26Å
124E81.6Confident79.3Confident154 Ų15499.3 Ų99.372%0.7251%0.507SS*.Hα-helixtrans-56.8-37.4-172.8-173.9168.2-179.300112.5K127 I128E124-K127 WeakPolarHBondContact O-CB 3.22Å; E124-K127 PolarHBondContact O-N 2.97Å; E124-I128 HydrophobicContact CG-CD1 3.93Å; E124-I128 HydrophobicContact CG-CG1 4.46Å; E124-I128 WeakPolarHBondContact O-CB 3.31Å; E124-I128 VanDerWaalsContact O-CG1 3.24Å; E124-I128 WeakPolarHBondContact O-CG1 3.32Å; E124-I128 PolarHBondContact O-N 3.26Å
125E85.9Confident80.5Confident166 Ų16695.9 Ų95.978%0.77650%0.495SS*.Hα-helixtrans-61.6-44.3176.7-60177.5175.900112.9P123 I128 K129P123-E125 PolarHBondContact O-N 2.84Å; P123-E125 VanDerWaalsContact O-N 3.17Å; E125-I128 PolarHBondContact O-N 3.34Å; E125-K129 WeakPolarHBondContact O-CB 3.3Å; E125-K129 PolarHBondContact O-N 2.99Å
126E86Confident81.6Confident90 Ų9094.4 Ų94.442%0.42149%0.493SS..Hα-helixtrans-71.9-36.5177.5-173.8172.6-157.300111.3L122 P123 I128 K129 L130L122-E126 HydrophobicContact CD1-CG 4.46Å; P123-E126 HydrophobicContact CG-CB 3.95Å; P123-E126 PolarHBondContact O-N 2.65Å; E126-I128 VanDerWaalsContact C-N 3.34Å; E126-I128 PolarHBondContact O-N 3.24Å; E126-K129 WeakPolarHBondContact O-CB 3.44Å; E126-K129 PolarHBondContact O-N 2.98Å; E126-L130 HydrophobicContact CG-CD1 4.22Å; E126-L130 HydrophobicContact CG-CG 4.49Å; E126-L130 WeakPolarHBondContact O-CB 3.28Å; E126-L130 WeakPolarHBondContact O-CG 3.43Å; E126-L130 PolarHBondContact O-N 3.18Å
127K88Confident82.4Confident71 Ų7194.4 Ų94.431%0.30949%0.49SS..Hα-helixtrans-63.2-37.9173.2-176.9162.4170.7152.20111.9L117 P123 E124 M131L117-K127 WeakPolarHBondContact O-CE 3.44Å; L117-K127 PolarHBondContact O-NZ 3.1Å; P123-K127 PolarHBondContact O-N 3.26Å; E124-K127 WeakPolarHBondContact O-CB 3.22Å; E124-K127 PolarHBondContact O-N 2.97Å; K127-M131 WeakPolarHBondContact O-CB 3.36Å; K127-M131 PolarHBondContact O-N 2.94Å; K127-M131 VanDerWaalsContact O-N 3.08Å
128I85.3Confident82.6Confident75 Ų7596.9 Ų96.939%0.38551%0.506SS..Hα-helixtrans-67-46.9170.8-70.8163.9000110.6E124 E125 E126 L130 M131 M132E124-I128 HydrophobicContact CG-CD1 3.93Å; E124-I128 HydrophobicContact CG-CG1 4.46Å; E124-I128 WeakPolarHBondContact O-CB 3.31Å; E124-I128 VanDerWaalsContact O-CG1 3.24Å; E124-I128 WeakPolarHBondContact O-CG1 3.32Å; E124-I128 PolarHBondContact O-N 3.26Å; E125-I128 PolarHBondContact O-N 3.34Å; E126-I128 VanDerWaalsContact C-N 3.34Å; E126-I128 PolarHBondContact O-N 3.24Å; I128-L130 PolarHBondContact O-N 3Å; I128-M131 WeakPolarHBondContact O-CB 3.5Å; I128-M131 PolarHBondContact O-N 2.92Å; I128-M131 VanDerWaalsContact O-N 3.11Å; I128-M132 HydrophobicContact CG2-CG 4.45Å; I128-M132 HydrophobicContact CG2-SD 4.15Å; I128-M132 WeakPolarHBondContact O-CG 3.44Å; I128-M132 PolarHBondContact O-N 2.83Å
129K89.3Confident83Confident143 Ų143101.9 Ų101.962%0.62251%0.51SS*.Hα-helixtrans-56.6-50178.1-175-175.2175.9-173.40111.9E125 E126 M131 M132 E133E125-K129 WeakPolarHBondContact O-CB 3.3Å; E125-K129 PolarHBondContact O-N 2.99Å; E126-K129 WeakPolarHBondContact O-CB 3.44Å; E126-K129 PolarHBondContact O-N 2.98Å; K129-M131 VanDerWaalsContact C-N 3.3Å; K129-M131 PolarHBondContact O-N 2.78Å; K129-M132 PolarHBondContact O-N 3.23Å; K129-E133 WeakPolarHBondContact O-CB 3.26Å; K129-E133 PolarHBondContact O-N 3.12Å
130L85.6Confident83Confident41 Ų4198.3 Ų98.322%0.21549%0.494CS..Hα-helixtrans-63.6-33.1176.6-71.6170.1000112.4L117 L122 E126 I128 R134L117-L130 HydrophobicContact CD2-CB 3.92Å; L117-L130 HydrophobicContact CG-CB 4.37Å; L122-L130 HydrophobicContact CD1-CD1 3.52Å; E126-L130 HydrophobicContact CG-CD1 4.22Å; E126-L130 HydrophobicContact CG-CG 4.49Å; E126-L130 WeakPolarHBondContact O-CB 3.28Å; E126-L130 WeakPolarHBondContact O-CG 3.43Å; E126-L130 PolarHBondContact O-N 3.18Å; I128-L130 PolarHBondContact O-N 3Å; L130-R134 WeakPolarHBondContact O-CB 3.27Å; L130-R134 PolarHBondContact O-N 2.84Å
131M84.6Confident83.3Confident115 Ų115105.6 Ų105.657%0.56753%0.526SS*.Hα-helixtrans-67.7-43.3173.8-177.6-17867.700111.5L117 K127 I128 K129 S135L117-M131 HydrophobicContact CD2-CB 3.94Å; K127-M131 WeakPolarHBondContact O-CB 3.36Å; K127-M131 PolarHBondContact O-N 2.94Å; K127-M131 VanDerWaalsContact O-N 3.08Å; I128-M131 WeakPolarHBondContact O-CB 3.5Å; I128-M131 PolarHBondContact O-N 2.92Å; I128-M131 VanDerWaalsContact O-N 3.11Å; K129-M131 VanDerWaalsContact C-N 3.3Å; K129-M131 PolarHBondContact O-N 2.78Å; M131-S135 WeakPolarHBondContact O-CB 3.48Å; M131-S135 PolarHBondContact O-N 3.35Å
132M85.1Confident83Confident122 Ų122102 Ų10260%0.60151%0.51SS*.Hα-helixtrans-64.7-50176.9-70.3-177.66900111.3I128 K129 R134 S135 S136I128-M132 HydrophobicContact CG2-CG 4.45Å; I128-M132 HydrophobicContact CG2-SD 4.15Å; I128-M132 WeakPolarHBondContact O-CG 3.44Å; I128-M132 PolarHBondContact O-N 2.83Å; K129-M132 PolarHBondContact O-N 3.23Å; M132-R134 PolarHBondContact O-N 2.82Å; M132-S135 PolarHBondContact O-N 3.38Å; M132-S135 VanDerWaalsContact O-N 3.16Å; M132-S135 PolarHBondContact O-OG 3.27Å; M132-S136 PolarHBondContact O-N 3Å
133E86.4Confident82.7Confident100 Ų100103.3 Ų103.347%0.46752%0.517SS..Hα-helixtrans-55.9-50.8177.7-175.3168.7-156.100111K129 S135 S136 E137K129-E133 WeakPolarHBondContact O-CB 3.26Å; K129-E133 PolarHBondContact O-N 3.12Å; E133-S135 VanDerWaalsContact C-N 3.29Å; E133-S135 PolarHBondContact O-N 2.75Å; E133-S136 CarbonylContact O-C 3.55Å; E133-S136 WeakPolarHBondContact O-CA 3.24Å; E133-S136 WeakPolarHBondContact O-CB 3.33Å; E133-S136 PolarHBondContact O-N 3.04Å; E133-S136 PolarHBondContact O-OG 2.96Å; E133-E137 PolarHBondContact O-N 3.08Å
134R84.2Confident82Confident93 Ų93106.1 Ų106.135%0.35152%0.522SS..Hα-helixtrans-65.9-26.4179.1-165.7168.9-167.4174.1-1.1114.2I115 L130 M132 E137I115-R134 PolarHBondContact O-NH1 3.39Å; L130-R134 WeakPolarHBondContact O-CB 3.27Å; L130-R134 PolarHBondContact O-N 2.84Å; M132-R134 PolarHBondContact O-N 2.82Å; R134-E137 WeakPolarHBondContact CA-OE1 3.32Å; R134-E137 WeakPolarHBondContact CG-OE1 3.23Å
135S83.1Confident81.5Confident79 Ų79101.9 Ų101.955%0.55251%0.513SS*.Hα-helixtrans-71.7-33.917078.40000111.9M131 M132 E133 T138M131-S135 WeakPolarHBondContact O-CB 3.48Å; M131-S135 PolarHBondContact O-N 3.35Å; M132-S135 PolarHBondContact O-N 3.38Å; M132-S135 VanDerWaalsContact O-N 3.16Å; M132-S135 PolarHBondContact O-OG 3.27Å; E133-S135 VanDerWaalsContact C-N 3.29Å; E133-S135 PolarHBondContact O-N 2.75Å; S135-T138 PolarHBondContact O-OG1 3.24Å
136S84.6Confident80.3Confident62 Ų62100.9 Ų100.943%0.43452%0.518SS..Hα-helixtrans-79.9-22.6-179.779.30000114.5M132 E133 T138 Y139 S140M132-S136 PolarHBondContact O-N 3Å; E133-S136 CarbonylContact O-C 3.55Å; E133-S136 WeakPolarHBondContact O-CA 3.24Å; E133-S136 WeakPolarHBondContact O-CB 3.33Å; E133-S136 PolarHBondContact O-N 3.04Å; E133-S136 PolarHBondContact O-OG 2.96Å; S136-T138 PolarHBondContact O-N 3.27Å; S136-Y139 WeakPolarHBondContact O-CA 3.46Å; S136-Y139 PolarHBondContact O-N 3.37Å; S136-S140 PolarHBondContact O-N 3.37Å
137E81.5Confident79.2Confident99 Ų99106.5 Ų106.546%0.46354%0.535SS..G310 helixtrans-46-40.7178-78.7176.3-149.900113.2E133 R134 Y139 S140 N143E133-E137 PolarHBondContact O-N 3.08Å; R134-E137 WeakPolarHBondContact CA-OE1 3.32Å; R134-E137 WeakPolarHBondContact CG-OE1 3.23Å; E137-Y139 PolarHBondContact O-N 2.96Å; E137-S140 WeakPolarHBondContact O-CB 3.24Å; E137-S140 PolarHBondContact O-N 3.01Å; E137-S140 VanDerWaalsContact O-N 3.1Å; E137-S140 PolarHBondContact O-OG 3.18Å; E137-N143 PolarHBondContact O-ND2 3.02Å
138T76.1Confident78Confident88 Ų88107.7 Ų107.754%0.5456%0.558SS.*G310 helixtrans-64-25.3-179.560.80000113.4S135 S136S135-T138 PolarHBondContact O-OG1 3.24Å; S136-T138 PolarHBondContact O-N 3.27Å
139Y80.2Confident77.2Confident185 Ų185110.9 Ų110.973%0.72557%0.569SS**G310 helixtrans-96.8-0.9177.1-65.3-78.6000113.5S136 E137S136-Y139 WeakPolarHBondContact O-CA 3.46Å; S136-Y139 PolarHBondContact O-N 3.37Å; E137-Y139 PolarHBondContact O-N 2.96Å
140S74.8Confident76Confident41 Ų41107.1 Ų107.129%0.28756%0.56SS.*SBendtrans-63.1144.2179.369.30000112.8S136 E137 T142 N143 F144S136-S140 PolarHBondContact O-N 3.37Å; E137-S140 WeakPolarHBondContact O-CB 3.24Å; E137-S140 PolarHBondContact O-N 3.01Å; E137-S140 VanDerWaalsContact O-N 3.1Å; E137-S140 PolarHBondContact O-OG 3.18Å; S140-T142 PolarHBondContact O-N 2.83Å; S140-T142 PolarHBondContact OG-OG1 2.96Å; S140-T142 VanDerWaalsContact OG-OG1 3.09Å; S140-N143 PolarHBondContact O-N 2.79Å; S140-N143 PolarHBondContact OG-ND2 3.33Å; S140-F144 WeakPolarHBondContact O-CD2 3.23Å
141E78.2Confident75.2Confident172 Ų172114 Ų11480%0.80458%0.584SS**Hα-helixtrans-55.5-28.6-177.7-58.1-172.2151.100113N143 F144 A145E141-N143 PolarHBondContact O-N 3.5Å; E141-N143 VanDerWaalsContact O-N 3.15Å; E141-F144 PolarHBondContact O-N 3.22Å; E141-A145 WeakPolarHBondContact O-CB 3.5Å; E141-A145 PolarHBondContact O-N 3.28Å
142T75.7Confident74.9Confident97 Ų97111 Ų11160%0.59558%0.583SS**Hα-helixtrans-59.2-25178.373.90000114S140S140-T142 PolarHBondContact O-N 2.83Å; S140-T142 PolarHBondContact OG-OG1 2.96Å; S140-T142 VanDerWaalsContact OG-OG1 3.09Å
143N72.9Confident74.7Confident95 Ų95111.6 Ų111.651%0.50859%0.593SS.*Hα-helixtrans-86.1-22177.1-72.4-44.9000113.2E137 S140 E141E137-N143 PolarHBondContact O-ND2 3.02Å; S140-N143 PolarHBondContact O-N 2.79Å; S140-N143 PolarHBondContact OG-ND2 3.33Å; E141-N143 PolarHBondContact O-N 3.5Å; E141-N143 VanDerWaalsContact O-N 3.15Å
144F73.1Confident74.6Confident141 Ų141107.3 Ų107.362%0.61857%0.573SS**Hα-helixtrans-102.5-16.7-179.8-59.2-80000113.1S140 E141 V146S140-F144 WeakPolarHBondContact O-CD2 3.23Å; E141-F144 PolarHBondContact O-N 3.22Å; F144-V146 PolarHBondContact O-N 3.41Å; F144-V146 VanDerWaalsContact O-N 3.11Å
145A70.5Confident74.7Confident64 Ų64105.3 Ų105.353%0.52957%0.573SS.*SBendtrans-57.9112.317200000111.1E141 R147E141-A145 WeakPolarHBondContact O-CB 3.5Å; E141-A145 PolarHBondContact O-N 3.28Å; A145-R147 PolarHBondContact O-N 2.86Å
146V61Low74.6Confident145 Ų145106.1 Ų106.188%0.87958%0.584SS**  trans-67.397.9176.7-179.20000108.9F144 A148F144-V146 PolarHBondContact O-N 3.41Å; F144-V146 VanDerWaalsContact O-N 3.11Å; V146-A148 PolarHBondContact O-N 3.14Å
147R62.8Low74.7Confident208 Ų208105.9 Ų105.979%0.78559%0.586SS**PPolyproline II helixtrans-53.1135.1177.9-65.9-177.6-177.3143.78.4110.5A145 K149A145-R147 PolarHBondContact O-N 2.86Å; R147-K149 PolarHBondContact O-N 3.41Å
148A63.8Low75Confident96 Ų96103.9 Ų103.979%0.79358%0.575SS**PPolyproline II helixtrans-54.3137.4175.900000110.4V146V146-A148 PolarHBondContact O-N 3.14Å
149K67.1Low75.5Confident143 Ų143103 Ų10362%0.62257%0.569SS**PPolyproline II helixtrans-64.8132.5-179.8-61.5161.2-172163.40108.5R147 Y151R147-K149 PolarHBondContact O-N 3.41Å; K149-Y151 HydrophobicContact CB-CD2 4.41Å; K149-Y151 HydrophobicContact CB-CE2 3.76Å; K149-Y151 WeakPolarHBondContact O-CD2 3.14Å; K149-Y151 WeakPolarHBondContact O-CE2 3.46Å; K149-Y151 PolarHBondContact O-N 2.97Å
150P66.1Low75.7Confident64 Ų6494.2 Ų94.242%0.41653%0.534SS..PPolyproline II helixtrans-70.1125.3174.928.1-33.1000110.1W169P150-W169 HydrophobicContact CB-CD2 4.39Å; P150-W169 HydrophobicContact CB-CE3 4.46Å; P150-W169 HydrophobicContact CB-CH2 3.86Å; P150-W169 HydrophobicContact CB-CZ2 3.75Å; P150-W169 HydrophobicContact CB-CZ3 4.21Å; P150-W169 HydrophobicContact CG-CD2 4.23Å; P150-W169 HydrophobicContact CG-CE3 3.98Å; P150-W169 HydrophobicContact CG-CH2 4.07Å; P150-W169 HydrophobicContact CG-CZ2 4.31Å; P150-W169 HydrophobicContact CG-CZ3 3.9Å
151Y68.7Low75.9Confident185 Ų18599.9 Ų99.973%0.72556%0.556SS**  trans-116.4150.4172.5-64.5-86.2000109.1K149K149-Y151 HydrophobicContact CB-CD2 4.41Å; K149-Y151 HydrophobicContact CB-CE2 3.76Å; K149-Y151 WeakPolarHBondContact O-CD2 3.14Å; K149-Y151 WeakPolarHBondContact O-CE2 3.46Å; K149-Y151 PolarHBondContact O-N 2.97Å
152G77.7Confident75.7Confident53 Ų5395.4 Ų95.455%0.54653%0.534SS..SBendtrans116.4-171.2-177.400000113.2W169G152-W169 PolarHBondContact O-NE1 3.09Å
153V80.6Confident75.7Confident133 Ų13391.7 Ų91.781%0.80651%0.512SS*.SBendtrans-73.6131.4171.9-176.80000108.6
154P85.1Confident75.8Confident10 Ų1091.7 Ų91.77%0.06551%0.512CS..PPolyproline II helixtrans-74.6158.1177.734.4-38.6000111.6Y158 G167 W169P154-Y158 HydrophobicContact CB-CD1 3.75Å; P154-Y158 HydrophobicContact CB-CG 3.91Å; P154-Y158 HydrophobicContact CG-CD1 4.12Å; P154-G167 WeakPolarHBondContact CD-O 3.31Å; P154-G167 VanDerWaalsContact CG-C 3.43Å; P154-W169 HydrophobicContact CB-CD2 3.87Å; P154-W169 HydrophobicContact CB-CE3 4.32Å; P154-W169 HydrophobicContact CB-CG 4.27Å; P154-W169 HydrophobicContact CB-CH2 4.34Å; P154-W169 HydrophobicContact CB-CZ2 3.88Å
155P85.4Confident76.1Confident52 Ų5290.8 Ų90.834%0.33851%0.51SS..PPolyproline II helixtrans-56.9151.3174.9-23.833.9000112.8W95 A157 Y158W95-P155 HydrophobicContact CE3-CB 4.22Å; W95-P155 HydrophobicContact CH2-CB 4.16Å; W95-P155 HydrophobicContact CZ3-CB 3.67Å; P155-A157 PolarHBondContact O-N 3.09Å; P155-A157 VanDerWaalsContact O-N 3.09Å; P155-Y158 VanDerWaalsContact O-CB 3.24Å; P155-Y158 WeakPolarHBondContact O-CB 3.45Å; P155-Y158 PolarHBondContact O-N 3.49Å
156A81.5Confident76.8Confident96 Ų9691 Ų9179%0.79351%0.506SS*.THydrogen-bonded Turntrans-57.2-29.4-175.700000114.5Y158A156-Y158 VanDerWaalsContact C-N 3.33Å
157A85.8Confident77.9Confident57 Ų5786.6 Ų86.647%0.47149%0.489SS..THydrogen-bonded Turntrans-83.1-1.9175.900000114.5W95 P155W95-A157 HydrophobicContact CD2-CB 3.94Å; W95-A157 VanDerWaalsContact CE2-CB 3.41Å; W95-A157 HydrophobicContact CG-CB 4.15Å; W95-A157 HydrophobicContact CZ2-CB 3.83Å; W95-A157 VanDerWaalsContact NE1-CB 3.3Å; P155-A157 PolarHBondContact O-N 3.09Å; P155-A157 VanDerWaalsContact O-N 3.09Å
158Y88.5Confident79Confident56 Ų5678.1 Ų78.122%0.2246%0.459CS..  trans-81.5121176.6-178.6-87000111P154 P155 A156 C160 P166 H168 W169 I170P154-Y158 HydrophobicContact CB-CD1 3.75Å; P154-Y158 HydrophobicContact CB-CG 3.91Å; P154-Y158 HydrophobicContact CG-CD1 4.12Å; P155-Y158 VanDerWaalsContact O-CB 3.24Å; P155-Y158 WeakPolarHBondContact O-CB 3.45Å; P155-Y158 PolarHBondContact O-N 3.49Å; A156-Y158 VanDerWaalsContact C-N 3.33Å; Y158-C160 HydrophobicContact CE1-CB 4.37Å; Y158-P166 WeakPolarHBondContact O-CA 3.4Å; Y158-H168 VanDerWaalsContact CE1-O 3.27Å; Y158-H168 WeakPolarHBondContact CE1-O 3.14Å; Y158-W169 HydrophobicContact CD2-CE3 4.23Å; Y158-W169 AromaticContact CD2-CZ3 3.95Å; Y158-W169 HydrophobicContact CD2-CZ3 3.95Å; Y158-W169 HydrophobicContact CE1-CE3 4.25Å; Y158-W169 AromaticContact CE2-CE3 3.83Å; Y158-W169 HydrophobicContact CE2-CE3 3.83Å; Y158-W169 AromaticContact CE2-CZ3 3.83Å; Y158-W169 HydrophobicContact CE2-CZ3 3.83Å; Y158-W169 AromaticContact CZ-CE3 3.84Å; Y158-I170 WeakPolarHBondContact OH-CB 3.17Å; Y158-I170 PolarHBondContact OH-N 3.31Å; Y158-I170 VanDerWaalsContact OH-N 3.13Å
159V86.1Confident80.1Confident70 Ų7075.7 Ų75.742%0.42443%0.429SS..BIsolated β-bridgetrans-108.8128.2174.4179.60000109.6H161 N164V159-H161 PolarHBondContact O-N 2.89Å; V159-N164 VanDerWaalsContact CG1-C 3.48Å; V159-N164 HydrophobicContact CG1-CB 4.28Å; V159-N164 WeakPolarHBondContact CG1-O 3.41Å
160C84.1Confident80.8Confident0 Ų071.6 Ų71.60%041%0.413CS..  trans-70114.2-177.9176.60000111.9Y158 K162 C163 N164 Q165 H168Y158-C160 HydrophobicContact CE1-CB 4.37Å; C160-K162 PolarHBondContact O-N 3.38Å; C160-C163 PolarHBondContact O-N 3.21Å; C160-N164 VanDerWaalsContact O-CA 3.3Å; C160-N164 WeakPolarHBondContact O-CA 3.28Å; C160-N164 PolarHBondContact O-N 3.45Å; C160-Q165 VanDerWaalsContact CB-O 3.27Å; C160-Q165 WeakPolarHBondContact CB-O 3.18Å; C160-Q165 PolarHBondContact N-O 2.87Å; C160-H168 WeakPolarHBondContact CB-NE2 3.28Å; C160-H168 PolarHBondContact SG-NE2 3.46Å
161H79.3Confident81.5Confident161 Ų16174.5 Ų74.575%0.74542%0.421SS*.THydrogen-bonded Turntrans-62.5-0.5-179.1-101.8-102.5000116.4V159 I170V159-H161 PolarHBondContact O-N 2.89Å; H161-I170 HydrophobicContact CB-CD1 3.86Å
162K73.7Confident81.9Confident78 Ų7870.8 Ų70.834%0.33941%0.414SS..THydrogen-bonded Turntrans-94.8-36.2174.2-74.6176.6172.9171.20113.8C160 I170 C173 A186C160-K162 PolarHBondContact O-N 3.38Å; K162-I170 HydrophobicContact CD-CG1 4Å; K162-I170 WeakPolarHBondContact CD-O 3.25Å; K162-I170 WeakPolarHBondContact CE-O 3.45Å; K162-I170 HydrophobicContact CG-CD1 4.39Å; K162-I170 HydrophobicContact CG-CG1 3.76Å; K162-I170 PolarHBondContact NZ-O 3.4Å; K162-C173 HydrophobicContact CB-CB 4.24Å; K162-C173 VanDerWaalsContact CB-SG 3.6Å; K162-C173 HydrophobicContact CD-CB 3.62Å; K162-A186 HydrophobicContact CB-CB 3.97Å; K162-A186 HydrophobicContact CD-CB 3.8Å; K162-A186 HydrophobicContact CG-CB 3.57Å
163C75.9Confident81.9Confident19 Ų1969.3 Ų69.313%0.12840%0.395CS..THydrogen-bonded Turntrans-121.5-18.9-174.959.20000113.2C160 Q165 H168 R191C160-C163 PolarHBondContact O-N 3.21Å; C163-Q165 PolarHBondContact SG-N 3.48Å; C163-Q165 VanDerWaalsContact SG-N 3.44Å; C163-H168 PolarHBondContact SG-CE1 2.89Å; C163-H168 PolarHBondContact SG-NE2 2.83Å; C163-H168 VanDerWaalsContact SG-NE2 3.37Å; C163-R191 PolarHBondContact O-NH1 2.88Å
164N76.3Confident81.6Confident95 Ų9566.9 Ų66.951%0.50838%0.382SS..SBendtrans6727-170-61.232000114.8V159 C160 R191V159-N164 VanDerWaalsContact CG1-C 3.48Å; V159-N164 HydrophobicContact CG1-CB 4.28Å; V159-N164 WeakPolarHBondContact CG1-O 3.41Å; C160-N164 VanDerWaalsContact O-CA 3.3Å; C160-N164 WeakPolarHBondContact O-CA 3.28Å; C160-N164 PolarHBondContact O-N 3.45Å; N164-R191 PolarHBondContact OD1-NH1 3.34Å
165Q78.3Confident80.7Confident122 Ų12267.5 Ų67.557%0.5739%0.39SS*.  trans-102.6147.1170.3-62.4-67.3-2.200110.9C160 C163C160-Q165 VanDerWaalsContact CB-O 3.27Å; C160-Q165 WeakPolarHBondContact CB-O 3.18Å; C160-Q165 PolarHBondContact N-O 2.87Å; C163-Q165 PolarHBondContact SG-N 3.48Å; C163-Q165 VanDerWaalsContact SG-N 3.44Å
166P86.2Confident79.7Confident68 Ų6867.3 Ų67.344%0.44239%0.388SS..BIsolated β-bridgetrans-75.8-17617432.7-35.5000112.6Y158 H168Y158-P166 WeakPolarHBondContact O-CA 3.4Å; P166-H168 PolarHBondContact O-N 3.47Å; P166-H168 PolarHBondContact O-ND1 2.89Å; P166-H168 VanDerWaalsContact O-ND1 3.13Å
167G83.7Confident78.7Confident52 Ų5270.9 Ų70.954%0.53638%0.381SS..SBendtrans83.4-5.8165.500000117.1P154P154-G167 WeakPolarHBondContact CD-O 3.31Å; P154-G167 VanDerWaalsContact CG-C 3.43Å
168H86.4Confident77.4Confident31 Ų3170.5 Ų70.514%0.14437%0.37CS..SBendtrans-146.9146.4175.363.3-81.1000112.3Y158 C160 C163 P166 N172 C173Y158-H168 VanDerWaalsContact CE1-O 3.27Å; Y158-H168 WeakPolarHBondContact CE1-O 3.14Å; C160-H168 WeakPolarHBondContact CB-NE2 3.28Å; C160-H168 PolarHBondContact SG-NE2 3.46Å; C163-H168 PolarHBondContact SG-CE1 2.89Å; C163-H168 PolarHBondContact SG-NE2 2.83Å; C163-H168 VanDerWaalsContact SG-NE2 3.37Å; P166-H168 PolarHBondContact O-N 3.47Å; P166-H168 PolarHBondContact O-ND1 2.89Å; P166-H168 VanDerWaalsContact O-ND1 3.13Å; H168-N172 PolarHBondContact CD2-O 2.61Å; H168-C173 VanDerWaalsContact CD2-CA 3.44Å; H168-C173 WeakPolarHBondContact CD2-CA 3.32Å
169W86.4Confident76Confident44 Ų4477.8 Ų77.817%0.16740%0.403CS..  trans-68155.3177-66.5101.5000112.3P150 G152 P154 Y158 H171 N172 C173P150-W169 HydrophobicContact CB-CD2 4.39Å; P150-W169 HydrophobicContact CB-CE3 4.46Å; P150-W169 HydrophobicContact CB-CH2 3.86Å; P150-W169 HydrophobicContact CB-CZ2 3.75Å; P150-W169 HydrophobicContact CB-CZ3 4.21Å; P150-W169 HydrophobicContact CG-CD2 4.23Å; P150-W169 HydrophobicContact CG-CE3 3.98Å; P150-W169 HydrophobicContact CG-CH2 4.07Å; P150-W169 HydrophobicContact CG-CZ2 4.31Å; P150-W169 HydrophobicContact CG-CZ3 3.9Å; G152-W169 PolarHBondContact O-NE1 3.09Å; P154-W169 HydrophobicContact CB-CD2 3.87Å; P154-W169 HydrophobicContact CB-CE3 4.32Å; P154-W169 HydrophobicContact CB-CG 4.27Å; P154-W169 HydrophobicContact CB-CH2 4.34Å; P154-W169 HydrophobicContact CB-CZ2 3.88Å; Y158-W169 HydrophobicContact CD2-CE3 4.23Å; Y158-W169 AromaticContact CD2-CZ3 3.95Å; Y158-W169 HydrophobicContact CD2-CZ3 3.95Å; Y158-W169 HydrophobicContact CE1-CE3 4.25Å; Y158-W169 AromaticContact CE2-CE3 3.83Å; Y158-W169 HydrophobicContact CE2-CE3 3.83Å; Y158-W169 AromaticContact CE2-CZ3 3.83Å; Y158-W169 HydrophobicContact CE2-CZ3 3.83Å; Y158-W169 AromaticContact CZ-CE3 3.84Å; W169-H171 PolarHBondContact O-N 2.91Å; W169-N172 CarbonylContact O-C 3.48Å; W169-N172 PolarHBondContact O-N 3.27Å; W169-C173 PolarHBondContact O-N 3.41Å
170I81.5Confident74.7Confident57 Ų5780.1 Ų80.129%0.29242%0.418SS..THydrogen-bonded Turntrans-53.5-24.4175.5-158.8176.4000114.3Y158 H161 K162Y158-I170 WeakPolarHBondContact OH-CB 3.17Å; Y158-I170 PolarHBondContact OH-N 3.31Å; Y158-I170 VanDerWaalsContact OH-N 3.13Å; H161-I170 HydrophobicContact CB-CD1 3.86Å; K162-I170 HydrophobicContact CD-CG1 4Å; K162-I170 WeakPolarHBondContact CD-O 3.25Å; K162-I170 WeakPolarHBondContact CE-O 3.45Å; K162-I170 HydrophobicContact CG-CD1 4.39Å; K162-I170 HydrophobicContact CG-CG1 3.76Å; K162-I170 PolarHBondContact NZ-O 3.4Å
171H80Confident73.5Confident125 Ų12582.3 Ų82.358%0.57944%0.441SS*.THydrogen-bonded Turntrans-74.9-41.7174.7-56.8-67.3000111.9W169 C173W169-H171 PolarHBondContact O-N 2.91Å; H171-C173 VanDerWaalsContact C-N 3.32Å; H171-C173 PolarHBondContact O-N 3.22Å
172N78.1Confident72.5Confident108 Ų10882.1 Ų82.158%0.57844%0.438SS*.SBendtrans-9737.1-174.3-59.712000111.7H168 W169H168-N172 PolarHBondContact CD2-O 2.61Å; W169-N172 CarbonylContact O-C 3.48Å; W169-N172 PolarHBondContact O-N 3.27Å
173C77Confident71.9Confident22 Ų2282.8 Ų82.815%0.14945%0.448CS..  trans-76.8121.1-177.4175.80000111.3K162 H168 W169 H171 G175K162-C173 HydrophobicContact CB-CB 4.24Å; K162-C173 VanDerWaalsContact CB-SG 3.6Å; K162-C173 HydrophobicContact CD-CB 3.62Å; H168-C173 VanDerWaalsContact CD2-CA 3.44Å; H168-C173 WeakPolarHBondContact CD2-CA 3.32Å; W169-C173 PolarHBondContact O-N 3.41Å; H171-C173 VanDerWaalsContact C-N 3.32Å; H171-C173 PolarHBondContact O-N 3.22Å; C173-G175 PolarHBondContact O-N 3.24Å; C173-G175 VanDerWaalsContact O-N 3.09Å; C173-G175 PolarHBondContact SG-N 2.83Å; C173-G175 VanDerWaalsContact SG-N 3.37Å
174P75.2Confident71.1Confident82 Ų8284.1 Ų84.153%0.53245%0.453SS..  trans-65.2-14.2177.228.4-34.7000112.9
175G66.5Low70.3Confident22 Ų2284.9 Ų84.923%0.22746%0.457CS..  trans94.8157.716500000113.9C173C173-G175 PolarHBondContact O-N 3.24Å; C173-G175 VanDerWaalsContact O-N 3.09Å; C173-G175 PolarHBondContact SG-N 2.83Å; C173-G175 VanDerWaalsContact SG-N 3.37Å
176V62.9Low69.3Low49 Ų4980.9 Ų80.930%0.29745%0.445SS..PPolyproline II helixtrans-74124.8152179.90000105.4M184 I189 L212V176-M184 WeakPolarHBondContact O-CB 3.32Å; V176-M184 PolarHBondContact O-N 3.1Å; V176-I189 HydrophobicContact CG1-CD1 4.34Å; V176-L212 HydrophobicContact CG1-CD2 4.39Å
177R60.4Low68.1Low171 Ų17186.4 Ų86.465%0.64546%0.462SS*.BIsolated β-bridgetrans-95.1141.7173.2-64.8-176.9-176.2-177-0.6109.1K182R177-K182 WeakPolarHBondContact CA-O 3.43Å
178D59.2Low67.1Low48 Ų4887.3 Ų87.326%0.25746%0.46SS..PPolyproline II helixtrans-69.3168.4168.6-80.9-46.7000111.7T180 G181 K182 M184 Y218D178-T180 PolarHBondContact O-N 3.17Å; D178-G181 PolarHBondContact O-N 2.97Å; D178-K182 PolarHBondContact N-O 2.9Å; D178-M184 WeakPolarHBondContact OD1-CE 3.14Å; D178-M184 VanDerWaalsContact OD2-CE 3.31Å; D178-M184 WeakPolarHBondContact OD2-CE 3.47Å; D178-M184 WeakPolarHBondContact OD2-CG 3.24Å; D178-Y218 PolarHBondContact OD1-OH 3.41Å
179K58.7Low66.1Low210 Ų21087.4 Ų87.491%0.91346%0.461SS*.THydrogen-bonded Turntrans-49.2-26.3162.7-54.5-176.4-177.9-173.20112.7
180T59.9Low65.6Low119 Ų11991.3 Ų91.373%0.7348%0.479SS*.THydrogen-bonded Turntrans-93.816.5179.5-31.80000113D178 K182D178-T180 PolarHBondContact O-N 3.17Å; T180-K182 PolarHBondContact O-N 2.8Å
181G58.1Low65.4Low46 Ų4693.8 Ų93.847%0.47449%0.485SS..SBendtrans72.3-18.6173.100000116.7D178D178-G181 PolarHBondContact O-N 2.97Å
182K59Low65.4Low157 Ų15789.3 Ų89.368%0.68347%0.467SS*.PPolyproline II helixtrans-64.8141.6178.5-69.6-173.6176.6-178.50111.6R177 D178 T180 M184R177-K182 WeakPolarHBondContact CA-O 3.43Å; D178-K182 PolarHBondContact N-O 2.9Å; T180-K182 PolarHBondContact O-N 2.8Å; K182-M184 PolarHBondContact O-N 3.11Å
183V60.7Low65.4Low92 Ų9290.5 Ų90.556%0.55848%0.479SS*.BIsolated β-bridgetrans-70.5116.7172173.90000108.6D185V183-D185 PolarHBondContact O-N 3.24Å
184M58.7Low65.7Low47 Ų4793.4 Ų93.423%0.23251%0.512CS..PPolyproline II helixtrans-71.8126.2176-95.6-85.7-152.700110.8V176 D178 K182 A186 I189 Y218V176-M184 WeakPolarHBondContact O-CB 3.32Å; V176-M184 PolarHBondContact O-N 3.1Å; D178-M184 WeakPolarHBondContact OD1-CE 3.14Å; D178-M184 VanDerWaalsContact OD2-CE 3.31Å; D178-M184 WeakPolarHBondContact OD2-CE 3.47Å; D178-M184 WeakPolarHBondContact OD2-CG 3.24Å; K182-M184 PolarHBondContact O-N 3.11Å; M184-A186 PolarHBondContact O-N 2.86Å; M184-I189 HydrophobicContact CB-CD1 3.54Å; M184-I189 HydrophobicContact CB-CG1 4.24Å; M184-I189 HydrophobicContact CE-CD1 4.27Å; M184-I189 HydrophobicContact CE-CG1 4.35Å; M184-I189 HydrophobicContact CG-CD1 3.66Å; M184-I189 HydrophobicContact CG-CG1 4.32Å; M184-I189 HydrophobicContact SD-CD1 3.97Å; M184-I189 HydrophobicContact SD-CG1 3.97Å; M184-Y218 WeakPolarHBondContact CE-OH 3.46Å
185D60.4Low66.1Low110 Ų11092.5 Ų92.559%0.58850%0.502SS*.  trans-68.1102.6177.8-1707.3000108.9V183 K187 S188V183-D185 PolarHBondContact O-N 3.24Å; D185-K187 PolarHBondContact O-N 3.42Å; D185-S188 PolarHBondContact O-N 2.89Å; D185-S188 PolarHBondContact O-OG 3.44Å
186A56.5Low67.1Low39 Ų3994.7 Ų94.732%0.32251%0.512SS..THydrogen-bonded Turntrans-66.620-166.400000116.1K162 M184K162-A186 HydrophobicContact CB-CB 3.97Å; K162-A186 HydrophobicContact CD-CB 3.8Å; K162-A186 HydrophobicContact CG-CB 3.57Å; M184-A186 PolarHBondContact O-N 2.86Å
187K61.2Low68.2Low184 Ų18497.7 Ų97.780%0.852%0.523SS*.THydrogen-bonded Turntrans-94.7-19.3162.5-63.9172.1-178.4170.20112.4D185D185-K187 PolarHBondContact O-N 3.42Å
188S61.4Low69.5Low70 Ų7095.9 Ų95.949%0.4953%0.526SS..THydrogen-bonded Turntrans-83.6-52.6176.364.60000111.6D185 K190D185-S188 PolarHBondContact O-N 2.89Å; D185-S188 PolarHBondContact O-OG 3.44Å; S188-K190 PolarHBondContact O-N 3.02Å
189I66.1Low71Confident34 Ų3499.2 Ų99.217%0.17454%0.539CS..  trans-70.9117.9-179.5-61.2-174.8000110V176 M184 L212V176-I189 HydrophobicContact CG1-CD1 4.34Å; M184-I189 HydrophobicContact CB-CD1 3.54Å; M184-I189 HydrophobicContact CB-CG1 4.24Å; M184-I189 HydrophobicContact CE-CD1 4.27Å; M184-I189 HydrophobicContact CE-CG1 4.35Å; M184-I189 HydrophobicContact CG-CD1 3.66Å; M184-I189 HydrophobicContact CG-CG1 4.32Å; M184-I189 HydrophobicContact SD-CD1 3.97Å; M184-I189 HydrophobicContact SD-CG1 3.97Å; I189-L212 HydrophobicContact CG2-CB 3.66Å; I189-L212 HydrophobicContact CG2-CD2 3.99Å; I189-L212 HydrophobicContact CG2-CG 4.46Å
190K76.4Confident72.5Confident126 Ų12690 Ų9055%0.54850%0.499SS..BIsolated β-bridgetrans-106.6141.9169.3-62.7177.4-175.6175.70109.3S188 Y211 L212S188-K190 PolarHBondContact O-N 3.02Å; K190-Y211 HydrophobicContact CB-CD1 3.57Å; K190-Y211 HydrophobicContact CB-CE1 3.82Å; K190-Y211 HydrophobicContact CD-CE1 4.22Å; K190-Y211 CarbonylContact O-C 3.58Å; K190-Y211 WeakPolarHBondContact O-CA 3.44Å; K190-Y211 WeakPolarHBondContact O-CB 3.27Å; K190-L212 PolarHBondContact O-N 2.96Å
191R77.8Confident73.9Confident108 Ų10888.4 Ų88.441%0.40849%0.486SS..  trans-94.6144.7168.2-77.3177.6161.5160.3-4.8109.5C163 N164 T193C163-R191 PolarHBondContact O-NH1 2.88Å; N164-R191 PolarHBondContact OD1-NH1 3.34Å; R191-T193 PolarHBondContact O-N 2.91Å; R191-T193 VanDerWaalsContact O-N 3.1Å
192P78.5Confident75.4Confident32 Ų3291.2 Ų91.221%0.20849%0.487CS..  trans-81.492.1-178.832.3-31.6000110L200 Y211 L212P192-L200 HydrophobicContact CB-CD2 3.56Å; P192-L200 HydrophobicContact CG-CD2 3.63Å; P192-Y211 HydrophobicContact CB-CD1 4.34Å; P192-Y211 HydrophobicContact CB-CG 4.27Å; P192-L212 WeakPolarHBondContact CD-O 3.27Å
193T78.5Confident76.6Confident133 Ų13386 Ų8682%0.81647%0.468SS*.  trans-95.8115-177.1-50.80000110.9R191R191-T193 PolarHBondContact O-N 2.91Å; R191-T193 VanDerWaalsContact O-N 3.1Å
194G83.6Confident77.8Confident82 Ų8285.1 Ų85.185%0.84547%0.47SS*.SBendtrans86.26.7176.300000115.7
195I82.8Confident78.7Confident64 Ų6486.1 Ų86.133%0.32849%0.486SS..SBendtrans-101.7128168.7-49.4176.4000107.3F199 L200I195-F199 HydrophobicContact CG2-CB 3.91Å; I195-L200 HydrophobicContact CB-CD1 3.92Å; I195-L200 HydrophobicContact CG2-CD1 3.42Å; I195-L200 VanDerWaalsContact CG2-CD1 3.42Å
196P88.2Confident79.5Confident68 Ų6884.2 Ų84.244%0.44249%0.492SS..  trans-66.2152.1176.6-14.127.7000111.5D198 F199 L200P196-D198 PolarHBondContact O-N 2.81Å; P196-F199 HydrophobicContact CB-CD2 3.87Å; P196-F199 HydrophobicContact CB-CE2 4.23Å; P196-F199 HydrophobicContact CG-CD2 3.81Å; P196-F199 HydrophobicContact CG-CE2 3.94Å; P196-F199 PolarHBondContact O-N 3.3Å; P196-L200 VanDerWaalsContact O-CD1 3.3Å; P196-L200 WeakPolarHBondContact O-CD1 3.32Å
197Q85Confident80.5Confident111 Ų11184.6 Ų84.652%0.51949%0.491SS..G310 helixtrans-63.8-28.8-172-72.3177.6-132.100112.7F199 L200Q197-F199 PolarHBondContact O-N 2.99Å; Q197-L200 WeakPolarHBondContact O-CB 3.18Å; Q197-L200 PolarHBondContact O-N 2.82Å
198D88.7Confident81.1Confident134 Ų13480 Ų8072%0.71748%0.48SS*.G310 helixtrans-69.1-16.1-178.8-28.3-63000112.8P196 I222P196-D198 PolarHBondContact O-N 2.81Å; D198-I222 VanDerWaalsContact O-CD1 3.3Å; D198-I222 WeakPolarHBondContact O-CD1 3.39Å
199F89.7Confident81.9Confident118 Ų11878.9 Ų78.952%0.51848%0.479SS..G310 helixtrans-91.94.1174-65.6-91.3000112.9I195 P196 Q197 P221 I222I195-F199 HydrophobicContact CG2-CB 3.91Å; P196-F199 HydrophobicContact CB-CD2 3.87Å; P196-F199 HydrophobicContact CB-CE2 4.23Å; P196-F199 HydrophobicContact CG-CD2 3.81Å; P196-F199 HydrophobicContact CG-CE2 3.94Å; P196-F199 PolarHBondContact O-N 3.3Å; Q197-F199 PolarHBondContact O-N 2.99Å; F199-P221 CarbonylContact O-C 3.5Å; F199-P221 VanDerWaalsContact O-CA 3.29Å; F199-P221 WeakPolarHBondContact O-CA 3.36Å; F199-I222 PolarHBondContact O-N 2.87Å
200L90.6Very high82.8Confident15 Ų1578.1 Ų78.18%0.07948%0.477CS..EExtended strand (participates in β ladder)trans-115.6115.8-177.3-83.877.5000111.5P192 I195 P196 Q197 M219P192-L200 HydrophobicContact CB-CD2 3.56Å; P192-L200 HydrophobicContact CG-CD2 3.63Å; I195-L200 HydrophobicContact CB-CD1 3.92Å; I195-L200 HydrophobicContact CG2-CD1 3.42Å; I195-L200 VanDerWaalsContact CG2-CD1 3.42Å; P196-L200 VanDerWaalsContact O-CD1 3.3Å; P196-L200 WeakPolarHBondContact O-CD1 3.32Å; Q197-L200 WeakPolarHBondContact O-CB 3.18Å; Q197-L200 PolarHBondContact O-N 2.82Å; L200-M219 HydrophobicContact CB-CB 4.17Å; L200-M219 HydrophobicContact CB-CE 3.71Å; L200-M219 HydrophobicContact CB-SD 4.31Å; L200-M219 HydrophobicContact CD2-CB 3.85Å; L200-M219 HydrophobicContact CD2-CE 4.47Å; L200-M219 HydrophobicContact CD2-SD 4Å; L200-M219 HydrophobicContact CG-CB 4.42Å
201L89Confident83.3Confident87 Ų8774.6 Ų74.646%0.45546%0.461SS..EExtended strand (participates in β ladder)trans-77135.7169.6-169.172.5000109.8V203 M219 V220 I222 A225L201-V203 HydrophobicContact CD2-CG2 4.46Å; L201-M219 CarbonylContact O-C 3.43Å; L201-M219 WeakPolarHBondContact O-CA 3.28Å; L201-V220 PolarHBondContact N-O 3.16Å; L201-V220 PolarHBondContact O-N 3.4Å; L201-I222 HydrophobicContact CB-CG1 4.22Å; L201-A225 HydrophobicContact CD2-CB 3.8Å
202E89.9Confident83.7Confident105 Ų10570.3 Ų70.349%0.49145%0.446SS..EExtended strand (participates in β ladder)trans-75.3137.6169.9-62.6-170.9169.600110.8K217 M219E202-K217 HydrophobicContact CG-CD 4.3Å; E202-K217 WeakPolarHBondContact OE1-CD 3.37Å; E202-K217 WeakPolarHBondContact OE1-CE 3.45Å; E202-K217 IonicContact OE1-NZ 3.61Å; E202-K217 PolarHBondContact OE1-NZ 3.41Å; E202-K217 VanDerWaalsContact OE2-CD 3.24Å; E202-K217 WeakPolarHBondContact OE2-CD 3.22Å; E202-K217 WeakPolarHBondContact OE2-CE 3.36Å; E202-K217 IonicContact OE2-NZ 3.19Å; E202-K217 PolarHBondContact OE2-NZ 3.3Å; E202-M219 HydrophobicContact CG-CE 3.86Å; E202-M219 HydrophobicContact CG-CG 4.35Å
203V85.6Confident83.8Confident47 Ų4769 Ų6929%0.28544%0.439SS..  trans-142.1158.8-175.8-1560000111.2L201 T207 Y218 V220L201-V203 HydrophobicContact CD2-CG2 4.46Å; V203-T207 HydrophobicContact CG1-CG2 4.11Å; V203-T207 WeakPolarHBondContact CG1-OG1 3.22Å; V203-Y218 PolarHBondContact N-O 2.85Å; V203-Y218 WeakPolarHBondContact O-CB 3.29Å; V203-V220 HydrophobicContact CB-CG2 4.35Å; V203-V220 HydrophobicContact CG2-CB 3.84Å; V203-V220 HydrophobicContact CG2-CG2 3.67Å
204A85.5Confident84Confident74 Ų7472 Ų7261%0.61244%0.44SS*.  trans-59.8153.617500000113.6G206 T207A204-G206 PolarHBondContact O-N 2.82Å; A204-T207 PolarHBondContact O-OG1 3.46Å
205A76.8Confident83.7Confident67 Ų6772 Ų7255%0.55443%0.427SS*.THydrogen-bonded Turntrans-68.2110176.100000110.8Y218A205-Y218 HydrophobicContact CB-CD2 3.58Å; A205-Y218 HydrophobicContact CB-CE2 3.49Å; A205-Y218 VanDerWaalsContact CB-CE2 3.49Å; A205-Y218 HydrophobicContact CB-CG 4.35Å
206G77Confident83.5Confident71 Ų7171.1 Ų71.173%0.73244%0.435SS*.THydrogen-bonded Turntrans137.2-16.7179.200000114.6A204A204-G206 PolarHBondContact O-N 2.82Å
207T78.1Confident83.4Confident47 Ų4772.6 Ų72.629%0.28843%0.434SS..  trans-63127-178.5-56.10000112V203 A204 G209 A210 V220V203-T207 HydrophobicContact CG1-CG2 4.11Å; V203-T207 WeakPolarHBondContact CG1-OG1 3.22Å; A204-T207 PolarHBondContact O-OG1 3.46Å; T207-G209 PolarHBondContact O-N 3.07Å; T207-A210 WeakPolarHBondContact O-CB 3.22Å; T207-A210 PolarHBondContact O-N 3.01Å; T207-A210 VanDerWaalsContact O-N 3.13Å; T207-V220 HydrophobicContact CG2-CG2 4.02Å
208P75Confident83.5Confident88 Ų8869.2 Ų69.257%0.57142%0.417SS*.THydrogen-bonded Turntrans-64.6125.5-179.526.6-34.6000110.7Y228P208-Y228 HydrophobicContact CG-CE1 4.5Å; P208-Y228 WeakPolarHBondContact O-CE2 3.27Å; P208-Y228 PolarHBondContact O-OH 3.17Å
209G77.6Confident83.5Confident45 Ų4563.5 Ų63.546%0.46439%0.386SS..THydrogen-bonded Turntrans94.2-0.8-176.600000115T207 Y211T207-G209 PolarHBondContact O-N 3.07Å; G209-Y211 WeakPolarHBondContact O-CD2 3.3Å; G209-Y211 WeakPolarHBondContact O-CE2 3.37Å; G209-Y211 PolarHBondContact O-N 3.22Å
210A85.5Confident83.5Confident18 Ų1858 Ų5815%0.14936%0.362CS..  trans-63.1131.6174.100000112.6T207 Y218 M219 V220T207-A210 WeakPolarHBondContact O-CB 3.22Å; T207-A210 PolarHBondContact O-N 3.01Å; T207-A210 VanDerWaalsContact O-N 3.13Å; A210-Y218 HydrophobicContact CB-CD1 4.04Å; A210-M219 CarbonylContact C-O 3.58Å; A210-M219 WeakPolarHBondContact CA-O 3.44Å; A210-V220 HydrophobicContact CB-CG2 3.91Å
211Y86.6Confident83.6Confident53 Ų5358 Ų5821%0.20836%0.363CS..EExtended strand (participates in β ladder)trans-91.6156.8168.5-60.3-96.8000109.9K190 P192 G209 Y218 M219 P221K190-Y211 HydrophobicContact CB-CD1 3.57Å; K190-Y211 HydrophobicContact CB-CE1 3.82Å; K190-Y211 HydrophobicContact CD-CE1 4.22Å; K190-Y211 CarbonylContact O-C 3.58Å; K190-Y211 WeakPolarHBondContact O-CA 3.44Å; K190-Y211 WeakPolarHBondContact O-CB 3.27Å; P192-Y211 HydrophobicContact CB-CD1 4.34Å; P192-Y211 HydrophobicContact CB-CG 4.27Å; G209-Y211 WeakPolarHBondContact O-CD2 3.3Å; G209-Y211 WeakPolarHBondContact O-CE2 3.37Å; G209-Y211 PolarHBondContact O-N 3.22Å; Y211-Y218 CarbonylContact O-C 3.59Å; Y211-Y218 WeakPolarHBondContact O-CA 3.42Å; Y211-M219 PolarHBondContact N-O 2.92Å; Y211-M219 PolarHBondContact O-N 2.98Å; Y211-P221 HydrophobicContact CD2-CG 4.35Å; Y211-P221 HydrophobicContact CE2-CG 3.82Å
212L84.7Confident83.6Confident18 Ų1857 Ų579%0.09436%0.357CS..EExtended strand (participates in β ladder)trans-95.3114.9171.6-170.171.4000109.9V176 I189 K190 P192 G216V176-L212 HydrophobicContact CG1-CD2 4.39Å; I189-L212 HydrophobicContact CG2-CB 3.66Å; I189-L212 HydrophobicContact CG2-CD2 3.99Å; I189-L212 HydrophobicContact CG2-CG 4.46Å; K190-L212 PolarHBondContact O-N 2.96Å; P192-L212 WeakPolarHBondContact CD-O 3.27Å; L212-G216 VanDerWaalsContact CD1-O 3.31Å; L212-G216 WeakPolarHBondContact CD1-O 3.18Å
213G81.7Confident83.5Confident5 Ų559.4 Ų59.45%0.05237%0.366CS..  trans-69.8169.5177.600000113.3S215 G216 K217G213-S215 PolarHBondContact O-N 3.29Å; G213-G216 PolarHBondContact O-N 2.76Å; G213-G216 VanDerWaalsContact O-N 3.09Å; G213-K217 PolarHBondContact N-O 3Å
214K81.5Confident83.6Confident194 Ų19460.4 Ų60.484%0.84337%0.37SS*.THydrogen-bonded Turntrans-57.9-32.7176.2-61.9173.6-172.6160.20112.3G216K214-G216 VanDerWaalsContact C-N 3.29Å; K214-G216 PolarHBondContact O-N 2.82Å
215S78.2Confident83.6Confident82 Ų8258 Ų5857%0.57335%0.35SS*.THydrogen-bonded Turntrans-80.64.6178.950.80000114.6G213 K217G213-S215 PolarHBondContact O-N 3.29Å; S215-K217 PolarHBondContact O-N 3.47Å
216G79.5Confident84.1Confident47 Ų4759.5 Ų59.549%0.48535%0.346SS..SBendtrans72.21.7-175.500000114.9L212 G213 K214L212-G216 VanDerWaalsContact CD1-O 3.31Å; L212-G216 WeakPolarHBondContact CD1-O 3.18Å; G213-G216 PolarHBondContact O-N 2.76Å; G213-G216 VanDerWaalsContact O-N 3.09Å; K214-G216 VanDerWaalsContact C-N 3.29Å; K214-G216 PolarHBondContact O-N 2.82Å
217K85.4Confident84.4Confident98 Ų9858.2 Ų58.243%0.42633%0.328SS..  trans-75.7149.5171.5-62.3-174.5180-176.60111.3E202 G213 S215E202-K217 HydrophobicContact CG-CD 4.3Å; E202-K217 WeakPolarHBondContact OE1-CD 3.37Å; E202-K217 WeakPolarHBondContact OE1-CE 3.45Å; E202-K217 IonicContact OE1-NZ 3.61Å; E202-K217 PolarHBondContact OE1-NZ 3.41Å; E202-K217 VanDerWaalsContact OE2-CD 3.24Å; E202-K217 WeakPolarHBondContact OE2-CD 3.22Å; E202-K217 WeakPolarHBondContact OE2-CE 3.36Å; E202-K217 IonicContact OE2-NZ 3.19Å; E202-K217 PolarHBondContact OE2-NZ 3.3Å; G213-K217 PolarHBondContact N-O 3Å; S215-K217 PolarHBondContact O-N 3.47Å
218Y87.7Confident84.5Confident41 Ų4161 Ų6116%0.16133%0.334CS..EExtended strand (participates in β ladder)trans-82.1136.5170.4-74.2-87.8000109.7D178 M184 V203 A205 A210 Y211D178-Y218 PolarHBondContact OD1-OH 3.41Å; M184-Y218 WeakPolarHBondContact CE-OH 3.46Å; V203-Y218 PolarHBondContact N-O 2.85Å; V203-Y218 WeakPolarHBondContact O-CB 3.29Å; A205-Y218 HydrophobicContact CB-CD2 3.58Å; A205-Y218 HydrophobicContact CB-CE2 3.49Å; A205-Y218 VanDerWaalsContact CB-CE2 3.49Å; A205-Y218 HydrophobicContact CB-CG 4.35Å; A210-Y218 HydrophobicContact CB-CD1 4.04Å; Y211-Y218 CarbonylContact O-C 3.59Å; Y211-Y218 WeakPolarHBondContact O-CA 3.42Å
219M88.9Confident84.8Confident14 Ų1461 Ų617%0.06934%0.342CS..EExtended strand (participates in β ladder)trans-144.9140.6-173-55.3-178.490.100112L200 L201 E202 A210 Y211L200-M219 HydrophobicContact CB-CB 4.17Å; L200-M219 HydrophobicContact CB-CE 3.71Å; L200-M219 HydrophobicContact CB-SD 4.31Å; L200-M219 HydrophobicContact CD2-CB 3.85Å; L200-M219 HydrophobicContact CD2-CE 4.47Å; L200-M219 HydrophobicContact CD2-SD 4Å; L200-M219 HydrophobicContact CG-CB 4.42Å; L201-M219 CarbonylContact O-C 3.43Å; L201-M219 WeakPolarHBondContact O-CA 3.28Å; E202-M219 HydrophobicContact CG-CE 3.86Å; E202-M219 HydrophobicContact CG-CG 4.35Å; A210-M219 CarbonylContact C-O 3.58Å; A210-M219 WeakPolarHBondContact CA-O 3.44Å; Y211-M219 PolarHBondContact N-O 2.92Å; Y211-M219 PolarHBondContact O-N 2.98Å
220V89.3Confident84.6Confident2 Ų266.7 Ų66.71%0.01236%0.356CS..EExtended strand (participates in β ladder)trans-121.8140.5178.9177.30000108.7L201 V203 T207 A210 I222 D224 A225L201-V220 PolarHBondContact N-O 3.16Å; L201-V220 PolarHBondContact O-N 3.4Å; V203-V220 HydrophobicContact CB-CG2 4.35Å; V203-V220 HydrophobicContact CG2-CB 3.84Å; V203-V220 HydrophobicContact CG2-CG2 3.67Å; T207-V220 HydrophobicContact CG2-CG2 4.02Å; A210-V220 HydrophobicContact CB-CG2 3.91Å; V220-I222 PolarHBondContact O-N 3.45Å; V220-D224 HydrophobicContact CG1-CB 3.74Å; V220-A225 HydrophobicContact CG1-CB 4.18Å
221P91.5Very high83.9Confident16 Ų1667.8 Ų67.810%0.10437%0.37CS..EExtended strand (participates in β ladder)trans-57.1137.4173.9-24.835.4000111F199 Y211 K223 D224 A225F199-P221 CarbonylContact O-C 3.5Å; F199-P221 VanDerWaalsContact O-CA 3.29Å; F199-P221 WeakPolarHBondContact O-CA 3.36Å; Y211-P221 HydrophobicContact CD2-CG 4.35Å; Y211-P221 HydrophobicContact CE2-CG 3.82Å; P221-K223 PolarHBondContact O-N 3.39Å; P221-K223 VanDerWaalsContact O-N 3.14Å; P221-D224 HydrophobicContact CB-CB 4.24Å; P221-D224 HydrophobicContact CG-CB 4.48Å; P221-D224 WeakPolarHBondContact CG-OD2 3.27Å; P221-D224 WeakPolarHBondContact O-CA 3.39Å; P221-D224 WeakPolarHBondContact O-CB 3.28Å; P221-D224 PolarHBondContact O-N 3.23Å; P221-A225 PolarHBondContact O-N 3.23Å
222I89.9Confident82.8Confident65 Ų6573 Ų7333%0.33339%0.393SS..Hα-helixtrans-52.4-44.2-174.5-68.3170.4000111.4D198 F199 L201 V220 D224 A225 E226D198-I222 VanDerWaalsContact O-CD1 3.3Å; D198-I222 WeakPolarHBondContact O-CD1 3.39Å; F199-I222 PolarHBondContact O-N 2.87Å; L201-I222 HydrophobicContact CB-CG1 4.22Å; V220-I222 PolarHBondContact O-N 3.45Å; I222-D224 VanDerWaalsContact C-N 3.34Å; I222-D224 PolarHBondContact O-N 2.84Å; I222-A225 WeakPolarHBondContact O-CB 3.38Å; I222-A225 PolarHBondContact O-N 2.83Å; I222-A225 VanDerWaalsContact O-N 3.13Å; I222-E226 HydrophobicContact CG2-CG 4.45Å; I222-E226 WeakPolarHBondContact CG2-OE1 3.39Å; I222-E226 WeakPolarHBondContact O-CG 3.28Å; I222-E226 PolarHBondContact O-N 3.05Å
223K88.1Confident81.4Confident155 Ų15580.5 Ų80.567%0.67443%0.425SS*.Hα-helixtrans-65.6-30.7177.6-59.3-169.4177.3-167.30114.5P221 A227P221-K223 PolarHBondContact O-N 3.39Å; P221-K223 VanDerWaalsContact O-N 3.14Å; K223-A227 VanDerWaalsContact O-CB 3.27Å; K223-A227 WeakPolarHBondContact O-CB 3.4Å; K223-A227 PolarHBondContact O-N 2.73Å
224D87.7Confident80.3Confident69 Ų6988 Ų8837%0.36946%0.464SS..Hα-helixtrans-72.9-40.4173.4-72.4-15000109.6V220 P221 I222 A227 Y228V220-D224 HydrophobicContact CG1-CB 3.74Å; P221-D224 HydrophobicContact CB-CB 4.24Å; P221-D224 HydrophobicContact CG-CB 4.48Å; P221-D224 WeakPolarHBondContact CG-OD2 3.27Å; P221-D224 WeakPolarHBondContact O-CA 3.39Å; P221-D224 WeakPolarHBondContact O-CB 3.28Å; P221-D224 PolarHBondContact O-N 3.23Å; I222-D224 VanDerWaalsContact C-N 3.34Å; I222-D224 PolarHBondContact O-N 2.84Å; D224-A227 PolarHBondContact O-N 2.81Å; D224-Y228 HydrophobicContact CB-CE2 4.38Å; D224-Y228 WeakPolarHBondContact O-CD2 3.45Å; D224-Y228 PolarHBondContact O-N 2.89Å
225A85.9Confident79.1Confident23 Ų2383.5 Ų83.519%0.1944%0.444CS..Hα-helixtrans-62.8-44.9175.700000112L201 V220 P221 I222 A227 Y228 A229L201-A225 HydrophobicContact CD2-CB 3.8Å; V220-A225 HydrophobicContact CG1-CB 4.18Å; P221-A225 PolarHBondContact O-N 3.23Å; I222-A225 WeakPolarHBondContact O-CB 3.38Å; I222-A225 PolarHBondContact O-N 2.83Å; I222-A225 VanDerWaalsContact O-N 3.13Å; A225-A227 PolarHBondContact O-N 3.38Å; A225-Y228 PolarHBondContact O-N 3.3Å; A225-A229 WeakPolarHBondContact O-CB 3.33Å; A225-A229 PolarHBondContact O-N 2.56Å
226E86.9Confident78.1Confident98 Ų9889.1 Ų89.146%0.45845%0.453SS..Hα-helixtrans-55-49.3170-71.2165-178.200111.5I222 Y228 A229 Q230I222-E226 HydrophobicContact CG2-CG 4.45Å; I222-E226 WeakPolarHBondContact CG2-OE1 3.39Å; I222-E226 WeakPolarHBondContact O-CG 3.28Å; I222-E226 PolarHBondContact O-N 3.05Å; E226-Y228 VanDerWaalsContact C-N 3.28Å; E226-Y228 PolarHBondContact O-N 3.44Å; E226-A229 PolarHBondContact O-N 2.83Å; E226-A229 VanDerWaalsContact O-N 3.12Å; E226-Q230 WeakPolarHBondContact O-CG 3.16Å; E226-Q230 PolarHBondContact O-N 2.98Å
227A83Confident76.9Confident44 Ų4492.2 Ų92.236%0.36447%0.465SS..Hα-helixtrans-68.6-22-179.500000114K223 D224 A225K223-A227 VanDerWaalsContact O-CB 3.27Å; K223-A227 WeakPolarHBondContact O-CB 3.4Å; K223-A227 PolarHBondContact O-N 2.73Å; D224-A227 PolarHBondContact O-N 2.81Å; A225-A227 PolarHBondContact O-N 3.38Å
228Y80.2Confident75.3Confident106 Ų10696.1 Ų96.142%0.41648%0.482SS..Hα-helixtrans-79.3-40.6167.5-73.8-61000111.7P208 D224 A225 E226 G231P208-Y228 HydrophobicContact CG-CE1 4.5Å; P208-Y228 WeakPolarHBondContact O-CE2 3.27Å; P208-Y228 PolarHBondContact O-OH 3.17Å; D224-Y228 HydrophobicContact CB-CE2 4.38Å; D224-Y228 WeakPolarHBondContact O-CD2 3.45Å; D224-Y228 PolarHBondContact O-N 2.89Å; A225-Y228 PolarHBondContact O-N 3.3Å; E226-Y228 VanDerWaalsContact C-N 3.28Å; E226-Y228 PolarHBondContact O-N 3.44Å; Y228-G231 PolarHBondContact O-N 3.47Å
229A81.7Confident73.8Confident89 Ų8995.4 Ų95.474%0.73648%0.483SS*.Hα-helixtrans-67.4-37.5-179.800000113.4A225 E226 G231A225-A229 WeakPolarHBondContact O-CB 3.33Å; A225-A229 PolarHBondContact O-N 2.56Å; E226-A229 PolarHBondContact O-N 2.83Å; E226-A229 VanDerWaalsContact O-N 3.12Å; A229-G231 PolarHBondContact O-N 3.4Å; A229-G231 VanDerWaalsContact O-N 3.14Å
230Q73.3Confident72.4Confident163 Ų16399.8 Ų99.876%0.76251%0.51SS*.THydrogen-bonded Turntrans-62.6-18.1175.7-73.2175.77.400113.5E226E226-Q230 WeakPolarHBondContact O-CG 3.16Å; E226-Q230 PolarHBondContact O-N 2.98Å
231G69.8Low71.1Confident42 Ų42108.4 Ų108.443%0.43355%0.551SS.*  trans74.2116.6176.100000113.1Y228 A229 K233Y228-G231 PolarHBondContact O-N 3.47Å; A229-G231 PolarHBondContact O-N 3.4Å; A229-G231 VanDerWaalsContact O-N 3.14Å; G231-K233 VanDerWaalsContact C-N 3.28Å; G231-K233 PolarHBondContact O-N 3.39Å
232K63.2Low69.3Low161 Ų161112.7 Ų112.770%0.757%0.569SS**  trans-71.181.7177.2-66.2-175.9-178.5-1790111.5D234K232-D234 PolarHBondContact O-N 2.91Å; K232-D234 VanDerWaalsContact O-N 3.14Å
233K57.1Low67.7Low176 Ų176114.5 Ų114.577%0.76558%0.579SS**  trans-63.3105.1154.4-65.8178.3-178.4174.20106.4G231 K235G231-K233 VanDerWaalsContact C-N 3.28Å; G231-K233 PolarHBondContact O-N 3.39Å; K233-K235 HydrophobicContact CB-CD 3.98Å; K233-K235 PolarHBondContact O-N 2.99Å
234D57.8Low66.4Low163 Ų163111.5 Ų111.587%0.87258%0.576SS**  trans-65.672.4171.2-87.5-19.7000109.7K232 R236K232-D234 PolarHBondContact O-N 2.91Å; K232-D234 VanDerWaalsContact O-N 3.14Å; D234-R236 PolarHBondContact O-N 3.4Å
235K55.6Low64.8Low99 Ų99112.7 Ų112.743%0.4359%0.587SS.*PPolyproline II helixtrans-62.4131.2158-8295.4142.4-68.70107.2K233 E242K233-K235 HydrophobicContact CB-CD 3.98Å; K233-K235 PolarHBondContact O-N 2.99Å; K235-E242 VanDerWaalsContact CB-OE2 3.29Å; K235-E242 WeakPolarHBondContact CB-OE2 3.44Å; K235-E242 VanDerWaalsContact CG-OE2 3.23Å; K235-E242 WeakPolarHBondContact CG-OE2 3.36Å; K235-E242 IonicContact NZ-OE1 3.83Å; K235-E242 PolarHBondContact NZ-OE1 3.23Å; K235-E242 IonicContact NZ-OE2 2.69Å; K235-E242 PolarHBondContact NZ-OE2 3.2Å
236R58.8Low63.4Low201 Ų201119.6 Ų119.676%0.75861%0.61SS**PPolyproline II helixtrans-57.3135.9163.5-82.5-177166.7-167.3-4107.6D234 F238 S239D234-R236 PolarHBondContact O-N 3.4Å; R236-F238 PolarHBondContact O-N 3.48Å; R236-S239 PolarHBondContact O-N 3.05Å
237P52.5Low61.8Low112 Ų112120 Ų12073%0.72762%0.618SS**THydrogen-bonded Turntrans-48.1127.1152.3-22.733.9000107.7
238F52.5Low60.6Low179 Ų179121.4 Ų121.479%0.78562%0.624SS**THydrogen-bonded Turntrans65.742.1-170.6-38.2-73.7000115.2R236R236-F238 PolarHBondContact O-N 3.48Å
239S55.5Low59.7Low26 Ų26125.4 Ų125.418%0.18265%0.646CS.*  trans-75.5135.3158.5660000110.7R236 E241 E242 N243R236-S239 PolarHBondContact O-N 3.05Å; S239-E241 PolarHBondContact O-N 3.06Å; S239-E241 VanDerWaalsContact O-N 3.07Å; S239-E242 PolarHBondContact O-N 3.23Å; S239-N243 PolarHBondContact O-N 3.21Å
240V60.3Low58.9Low107 Ų107128.7 Ų128.765%0.64865%0.646SS**THydrogen-bonded Turntrans-57.3-25.4-1761790000113.5E242 N243 P244V240-E242 VanDerWaalsContact C-N 3.27Å; V240-E242 PolarHBondContact O-N 3.16Å; V240-N243 CarbonylContact O-C 3.59Å; V240-P244 VanDerWaalsContact O-CA 3.24Å; V240-P244 WeakPolarHBondContact O-CA 3.37Å; V240-P244 VanDerWaalsContact O-N 3.09Å
241E61.3Low58.6Low183 Ų183127.5 Ų127.586%0.85564%0.635SS**THydrogen-bonded Turntrans-67.3-23.8174.5-152.674.6-161.800114S239S239-E241 PolarHBondContact O-N 3.06Å; S239-E241 VanDerWaalsContact O-N 3.07Å
242E54.8Low58.8Low105 Ų105131.8 Ų131.849%0.49165%0.648SS.*THydrogen-bonded Turntrans-121.3-17.9-168.5-172.6158.5-150.100112.1K235 S239 V240K235-E242 VanDerWaalsContact CB-OE2 3.29Å; K235-E242 WeakPolarHBondContact CB-OE2 3.44Å; K235-E242 VanDerWaalsContact CG-OE2 3.23Å; K235-E242 WeakPolarHBondContact CG-OE2 3.36Å; K235-E242 IonicContact NZ-OE1 3.83Å; K235-E242 PolarHBondContact NZ-OE1 3.23Å; K235-E242 IonicContact NZ-OE2 2.69Å; K235-E242 PolarHBondContact NZ-OE2 3.2Å; S239-E242 PolarHBondContact O-N 3.23Å; V240-E242 VanDerWaalsContact C-N 3.27Å; V240-E242 PolarHBondContact O-N 3.16Å
243N55.2Low59.5Low103 Ų103126 Ų12655%0.55163%0.627SS**SBendtrans-135.789.6156.4-80.5-113.1000106.3S239 V240S239-N243 PolarHBondContact O-N 3.21Å; V240-N243 CarbonylContact O-C 3.59Å
244P61.2Low60.8Low92 Ų92120.4 Ų120.460%0.59761%0.608SS**  trans-58.6146.6165.826.2-33.8000108.6V240 Y246V240-P244 VanDerWaalsContact O-CA 3.24Å; V240-P244 WeakPolarHBondContact O-CA 3.37Å; V240-P244 VanDerWaalsContact O-N 3.09Å; P244-Y246 PolarHBondContact O-N 3.46Å
245P55Low61.9Low94 Ų94121.9 Ų121.961%0.6161%0.607SS**  trans-55.7141.7169.126.8-34.3000108.6V247P245-V247 PolarHBondContact O-N 3.19Å
246Y55.6Low63.3Low169 Ų169124.4 Ų124.466%0.66362%0.621SS**  trans-67.786.2176.8179-100.7000109.6P244 P248 P336P244-Y246 PolarHBondContact O-N 3.46Å; Y246-P248 HydrophobicContact CD1-CG 4.33Å; Y246-P248 HydrophobicContact CE1-CB 4.26Å; Y246-P248 HydrophobicContact CE1-CG 3.82Å; Y246-P248 WeakPolarHBondContact O-CD 3.4Å; Y246-P336 HydrophobicContact CE2-CG 4.45Å
247V54.4Low64.7Low105 Ų105115.6 Ų115.664%0.63659%0.588SS**  trans-74.8117154-174.60000104.5P245 Q249P245-V247 PolarHBondContact O-N 3.19Å; V247-Q249 PolarHBondContact O-N 3.02Å
248P57.8Low66.6Low75 Ų75111.8 Ų111.849%0.48756%0.563SS.*  trans-53.2130.1167.2-18.730.2000107.3Y246 E250Y246-P248 HydrophobicContact CD1-CG 4.33Å; Y246-P248 HydrophobicContact CE1-CB 4.26Å; Y246-P248 HydrophobicContact CE1-CG 3.82Å; Y246-P248 WeakPolarHBondContact O-CD 3.4Å; P248-E250 VanDerWaalsContact C-N 3.34Å; P248-E250 PolarHBondContact O-N 2.89Å
249Q60.4Low68.5Low189 Ų189103.3 Ų103.388%0.88353%0.526SS*.  trans-62.6103.6172.3-81.2-173.1-5700107.6V247 R251V247-Q249 PolarHBondContact O-N 3.02Å; Q249-R251 PolarHBondContact O-N 2.94Å
250E64.4Low70.1Confident158 Ų158106 Ų10674%0.73854%0.543SS*.  trans-53.9108.8173.1-69.1179.4173.900107.1P248 N252P248-E250 VanDerWaalsContact C-N 3.34Å; P248-E250 PolarHBondContact O-N 2.89Å; E250-N252 PolarHBondContact O-N 3.07Å; E250-N252 PolarHBondContact O-ND2 3.03Å
251R66.8Low71.5Confident138 Ų138103.7 Ų103.752%0.52153%0.526SS..  trans-7086.1177.1-79.1-169.9167.9-157.10.5106.9Q249 P253 W326Q249-R251 PolarHBondContact O-N 2.94Å; R251-P253 WeakPolarHBondContact O-CD 3.27Å; R251-P253 VanDerWaalsContact O-N 3.16Å; R251-W326 HydrophobicContact CB-CZ2 4.16Å; R251-W326 VanDerWaalsContact O-CZ2 3.27Å; R251-W326 WeakPolarHBondContact O-CZ2 3.5Å
252N74Confident72.9Confident133 Ų13396.7 Ų96.771%0.71150%0.497SS*.PPolyproline II helixtrans-57.3119.3169.6-76-92.8000106.7E250E250-N252 PolarHBondContact O-N 3.07Å; E250-N252 PolarHBondContact O-ND2 3.03Å
253P79.6Confident74.5Confident39 Ų3997.8 Ų97.825%0.25351%0.507SS..PPolyproline II helixtrans-61145.6-175.923.2-33.3000110.3R251 K255 V258 L265 W326R251-P253 WeakPolarHBondContact O-CD 3.27Å; R251-P253 VanDerWaalsContact O-N 3.16Å; P253-K255 PolarHBondContact O-N 2.65Å; P253-V258 HydrophobicContact CB-CG2 4.1Å; P253-V258 HydrophobicContact CG-CG2 3.69Å; P253-L265 HydrophobicContact CB-CD2 3.6Å; P253-L265 HydrophobicContact CB-CG 4.13Å; P253-L265 HydrophobicContact CG-CD2 4.17Å; P253-L265 HydrophobicContact CG-CG 4.18Å; P253-W326 HydrophobicContact CB-CH2 4.21Å; P253-W326 HydrophobicContact CB-CZ2 3.75Å
254P83.8Confident76.1Confident58 Ų58100 Ų10038%0.37751%0.511SS..PPolyproline II helixtrans-52.1138.1173.8-25.133.6000110.4Q256 L257P254-Q256 PolarHBondContact O-N 3.33Å; P254-L257 HydrophobicContact CG-CD1 4.37Å; P254-L257 PolarHBondContact O-N 2.73Å
255K81.5Confident77.5Confident195 Ų19597.8 Ų97.885%0.84849%0.494SS*.G310 helixtrans-53.9-28.6-178.5-64.3-176179.9-178.60113P253 L257 V258P253-K255 PolarHBondContact O-N 2.65Å; K255-L257 PolarHBondContact O-N 2.92Å; K255-V258 PolarHBondContact O-N 2.88Å
256Q83.1Confident79.3Confident152 Ų15293.9 Ų93.971%0.7147%0.468SS*.G310 helixtrans-66.3-17175.8-67.1161.7-39.100114.5P254P254-Q256 PolarHBondContact O-N 3.33Å
257L88.4Confident80.9Confident16 Ų1688.1 Ų88.18%0.08445%0.452CS..G310 helixtrans-105.45.5177.4-55-175.8000112.7P254 K255 L265 F266 L322 I323 W326P254-L257 HydrophobicContact CG-CD1 4.37Å; P254-L257 PolarHBondContact O-N 2.73Å; K255-L257 PolarHBondContact O-N 2.92Å; L257-L265 HydrophobicContact CB-CD2 3.99Å; L257-L265 WeakPolarHBondContact O-CA 3.41Å; L257-F266 WeakPolarHBondContact O-CD2 3.4Å; L257-F266 PolarHBondContact O-N 2.71Å; L257-L322 HydrophobicContact CD2-CB 3.92Å; L257-L322 HydrophobicContact CD2-CD1 4.44Å; L257-I323 HydrophobicContact CB-CG1 4.2Å; L257-I323 HydrophobicContact CD1-CG1 4.44Å; L257-I323 HydrophobicContact CD2-CG1 4.25Å; L257-W326 HydrophobicContact CD1-CB 4.16Å; L257-W326 HydrophobicContact CD1-CG 4.11Å
258V92.3Very high82.6Confident32 Ų3288.1 Ų88.119%0.19445%0.448CS..BIsolated β-bridgetrans-108.7132-176.1176.20000110.5P253 K255 K264 F266P253-V258 HydrophobicContact CB-CG2 4.1Å; P253-V258 HydrophobicContact CG-CG2 3.69Å; K255-V258 PolarHBondContact O-N 2.88Å; V258-K264 CarbonylContact C-O 3.6Å; V258-K264 VanDerWaalsContact CA-O 3.32Å; V258-K264 WeakPolarHBondContact CA-O 3.36Å; V258-F266 VanDerWaalsContact O-CZ 3.31Å; V258-F266 WeakPolarHBondContact O-CZ 3.02Å
259C93.5Very high84.2Confident0 Ų084.5 Ų84.50%043%0.425CS..  trans-72126.4178.5-179.20000112.2L261 C262 N263 K264 F266 C280C259-L261 PolarHBondContact O-N 2.94Å; C259-L261 VanDerWaalsContact O-N 3.16Å; C259-C262 PolarHBondContact O-N 2.75Å; C259-N263 WeakPolarHBondContact O-CA 3.46Å; C259-N263 PolarHBondContact O-N 3Å; C259-K264 PolarHBondContact N-O 2.91Å; C259-F266 HydrophobicContact CB-CD1 3.56Å; C259-F266 HydrophobicContact CB-CE1 3.63Å; C259-F266 HydrophobicContact CB-CG 4.37Å; C259-F266 HydrophobicContact CB-CZ 4.48Å; C259-C280 WeakPolarHBondContact CB-SG 3.23Å; C259-C280 PolarHBondContact SG-N 3.41Å; C259-C280 VanDerWaalsContact SG-N 3.42Å
260P89.8Confident85.8Confident83 Ų8375.8 Ų75.854%0.53939%0.385SS..THydrogen-bonded Turntrans-60.6-25.6179.5-24.333.4000114.6Y279P260-Y279 HydrophobicContact CB-CE1 4.11Å; P260-Y279 HydrophobicContact CG-CD1 4.46Å; P260-Y279 HydrophobicContact CG-CE1 4.05Å
261L89Confident87.2Confident58 Ų5870.7 Ų70.730%0.30436%0.362SS..THydrogen-bonded Turntrans-82.9-43.6-177.3-67.9172.3000113C259 Y279 C283 H287 P300C259-L261 PolarHBondContact O-N 2.94Å; C259-L261 VanDerWaalsContact O-N 3.16Å; L261-Y279 HydrophobicContact CB-CD1 4.49Å; L261-Y279 HydrophobicContact CD1-CD1 3.47Å; L261-Y279 VanDerWaalsContact CD1-CD1 3.47Å; L261-Y279 HydrophobicContact CD1-CE1 3.94Å; L261-Y279 HydrophobicContact CD1-CG 4.09Å; L261-Y279 HydrophobicContact CG-CD1 3.62Å; L261-Y279 HydrophobicContact CG-CE1 3.8Å; L261-C283 HydrophobicContact CB-CB 3.99Å; L261-C283 HydrophobicContact CD1-CB 3.84Å; L261-C283 WeakPolarHBondContact CD1-O 3.13Å; L261-H287 HydrophobicContact CD1-CB 4.3Å; L261-P300 HydrophobicContact CD1-CG 4.22Å; L261-P300 HydrophobicContact CD2-CB 4.11Å; L261-P300 HydrophobicContact CD2-CG 4.02Å; L261-P300 HydrophobicContact CG-CG 4.49Å
262C90.6Very high88.3Confident36 Ų3664.2 Ų64.224%0.24334%0.338CS..THydrogen-bonded Turntrans-109.5-5.5-173.872.80000114.9C259 K264C259-C262 PolarHBondContact O-N 2.75Å; C262-K264 PolarHBondContact O-N 2.84Å
263N88Confident89Confident129 Ų12961 Ų6169%0.6933%0.326SS*.SBendtrans5629.5179.8-63.5-80.7000114.6C259C259-N263 WeakPolarHBondContact O-CA 3.46Å; C259-N263 PolarHBondContact O-N 3Å
264K88.5Confident89.4Confident148 Ų14861.5 Ų61.564%0.64333%0.33SS*.SBendtrans-118.1167.6174.2-60.5166.6-169172.30110V258 C259 C262V258-K264 CarbonylContact C-O 3.6Å; V258-K264 VanDerWaalsContact CA-O 3.32Å; V258-K264 WeakPolarHBondContact CA-O 3.36Å; C259-K264 PolarHBondContact N-O 2.91Å; C262-K264 PolarHBondContact O-N 2.84Å
265L90.7Very high89.6Confident46 Ų4661 Ų6124%0.24133%0.327CS..BIsolated β-bridgetrans-50.3142.4163.7-75.8163.4000110.5P253 L257 S267 I323 W326 L327P253-L265 HydrophobicContact CB-CD2 3.6Å; P253-L265 HydrophobicContact CB-CG 4.13Å; P253-L265 HydrophobicContact CG-CD2 4.17Å; P253-L265 HydrophobicContact CG-CG 4.18Å; L257-L265 HydrophobicContact CB-CD2 3.99Å; L257-L265 WeakPolarHBondContact O-CA 3.41Å; L265-S267 PolarHBondContact O-N 2.67Å; L265-S267 VanDerWaalsContact O-N 3.13Å; L265-I323 HydrophobicContact CD2-CG1 4.43Å; L265-W326 HydrophobicContact CD1-CE3 3.93Å; L265-W326 HydrophobicContact CD1-CH2 4.21Å; L265-W326 HydrophobicContact CD1-CZ3 3.55Å; L265-W326 HydrophobicContact CD2-CE3 4.37Å; L265-L327 HydrophobicContact CD1-CD2 4.28Å
266F92.5Very high90Very high12 Ų1254 Ų545%0.05331%0.311CS..  trans-62.8114.6-179.1-63.5-82000112.5L257 V258 C259 A269 T278 Y279 V319 I323L257-F266 WeakPolarHBondContact O-CD2 3.4Å; L257-F266 PolarHBondContact O-N 2.71Å; V258-F266 VanDerWaalsContact O-CZ 3.31Å; V258-F266 WeakPolarHBondContact O-CZ 3.02Å; C259-F266 HydrophobicContact CB-CD1 3.56Å; C259-F266 HydrophobicContact CB-CE1 3.63Å; C259-F266 HydrophobicContact CB-CG 4.37Å; C259-F266 HydrophobicContact CB-CZ 4.48Å; F266-A269 HydrophobicContact CB-CB 3.65Å; F266-A269 HydrophobicContact CD1-CB 4.39Å; F266-A269 HydrophobicContact CG-CB 4Å; F266-T278 VanDerWaalsContact CE1-C 3.45Å; F266-T278 VanDerWaalsContact CE1-O 3.25Å; F266-T278 WeakPolarHBondContact CE1-O 3.29Å; F266-T278 WeakPolarHBondContact CZ-OG1 3.49Å; F266-Y279 VanDerWaalsContact CD1-C 3.5Å; F266-V319 HydrophobicContact CB-CG1 4.43Å; F266-V319 HydrophobicContact CD2-CG1 3.53Å; F266-V319 HydrophobicContact CE2-CG1 4.05Å; F266-V319 HydrophobicContact CG-CG1 4.19Å; F266-I323 HydrophobicContact CB-CD1 3.58Å; F266-I323 HydrophobicContact CD2-CD1 4Å; F266-I323 HydrophobicContact CG-CD1 4.29Å
267S88.7Confident90.3Very high49 Ų4948.4 Ų48.434%0.34329%0.287SS..THydrogen-bonded Turntrans-74.8118.4159.240.80000109.1L265 A269 C280 N281 E282L265-S267 PolarHBondContact O-N 2.67Å; L265-S267 VanDerWaalsContact O-N 3.13Å; S267-A269 PolarHBondContact O-N 2.88Å; S267-C280 PolarHBondContact N-SG 2.68Å; S267-C280 WeakPolarHBondContact O-CA 3.39Å; S267-C280 VanDerWaalsContact O-CB 3.25Å; S267-C280 WeakPolarHBondContact O-CB 3.26Å; S267-C280 WeakPolarHBondContact OG-CB 3.35Å; S267-C280 PolarHBondContact OG-SG 3.41Å; S267-C280 VanDerWaalsContact OG-SG 3.35Å; S267-N281 PolarHBondContact O-N 3.44Å; S267-E282 PolarHBondContact OG-OE2 3.47Å
268D90.3Very high90.6Very high104 Ų10449 Ų4956%0.55629%0.291SS*.THydrogen-bonded Turntrans44.158.6-179.6-63.7-32.6000114.5V270 N281 R320D268-V270 WeakPolarHBondContact O-CG2 3.29Å; D268-V270 PolarHBondContact O-N 2.86Å; D268-N281 HydrophobicContact CB-CB 4.42Å; D268-R320 VanDerWaalsContact C-NE 3.32Å; D268-R320 PolarHBondContact O-NH2 3.22Å
269A92.8Very high90.6Very high0 Ų047.6 Ų47.60%028%0.283CS..  trans-44.4132.7-175.100000114F266 S267 Y279 N316 V319 R320F266-A269 HydrophobicContact CB-CB 3.65Å; F266-A269 HydrophobicContact CD1-CB 4.39Å; F266-A269 HydrophobicContact CG-CB 4Å; S267-A269 PolarHBondContact O-N 2.88Å; A269-Y279 WeakPolarHBondContact CA-O 3.47Å; A269-N316 HydrophobicContact CB-CB 4.18Å; A269-N316 PolarHBondContact O-N 3.27Å; A269-V319 HydrophobicContact CB-CB 3.87Å; A269-V319 HydrophobicContact CB-CG1 3.59Å; A269-R320 HydrophobicContact CB-CG 4.06Å; A269-R320 PolarHBondContact O-NE 3.33Å; A269-R320 PolarHBondContact O-NH2 2.83Å
270V93.1Very high90.6Very high5 Ų547.6 Ų47.63%0.0328%0.283CS..EExtended strand (participates in β ladder)trans-134.8143.6-177.7-146.10000110D268 T278 Y279 N281 V313 F314D268-V270 WeakPolarHBondContact O-CG2 3.29Å; D268-V270 PolarHBondContact O-N 2.86Å; V270-T278 CarbonylContact O-C 3.59Å; V270-T278 VanDerWaalsContact O-CA 3.27Å; V270-T278 WeakPolarHBondContact O-CA 3.46Å; V270-Y279 PolarHBondContact N-O 3.19Å; V270-Y279 PolarHBondContact O-N 3.06Å; V270-N281 HydrophobicContact CG2-CB 3.52Å; V270-V313 HydrophobicContact CB-CG1 4.08Å; V270-V313 HydrophobicContact CG1-CB 4.48Å; V270-V313 HydrophobicContact CG1-CG1 3.34Å; V270-F314 CarbonylContact C-O 3.52Å; V270-F314 WeakPolarHBondContact CG1-O 3.49Å
271L93Very high90.7Very high51 Ų5146 Ų4627%0.26727%0.269SS..EExtended strand (participates in β ladder)trans-92.9143.7175.6-74.3160000110.9G276 T277 T278 V313 F314 N316L271-G276 WeakPolarHBondContact CD2-O 3.3Å; L271-T277 WeakPolarHBondContact CA-O 3.23Å; L271-T278 HydrophobicContact CD2-CG2 3.66Å; L271-T278 HydrophobicContact CG-CG2 4.16Å; L271-V313 WeakPolarHBondContact O-CA 3.43Å; L271-F314 PolarHBondContact N-O 2.91Å; L271-F314 PolarHBondContact O-N 3.08Å; L271-N316 HydrophobicContact CD1-CB 4.24Å; L271-N316 HydrophobicContact CG-CB 4.02Å; L271-N316 WeakPolarHBondContact CG-ND2 3.42Å
272V90.5Very high90.8Very high2 Ų250.1 Ų50.11%0.01229%0.287CS..EExtended strand (participates in β ladder)trans-98.6129.2169.4-158.80000110.6C274 C275 G276 T277 Y279 I284 L306 S312V272-C274 WeakPolarHBondContact CG1-SG 3.45Å; V272-C274 PolarHBondContact O-N 2.88Å; V272-C274 VanDerWaalsContact O-N 3.16Å; V272-C275 PolarHBondContact O-N 2.99Å; V272-G276 PolarHBondContact O-N 2.64Å; V272-T277 PolarHBondContact N-O 2.78Å; V272-Y279 HydrophobicContact CG2-CD2 3.51Å; V272-Y279 HydrophobicContact CG2-CE2 3.61Å; V272-I284 HydrophobicContact CG2-CD1 3.85Å; V272-I284 HydrophobicContact CG2-CG1 3.99Å; V272-L306 HydrophobicContact CG1-CD1 3.6Å; V272-L306 HydrophobicContact CG1-CD2 3.66Å; V272-L306 HydrophobicContact CG1-CG 4.3Å; V272-S312 WeakPolarHBondContact CA-O 3.38Å
273S89.2Confident90.8Very high66 Ų6649.7 Ų49.746%0.46228%0.284SS..THydrogen-bonded Turntrans-53.7-35.7-174.3630000114.4C275 S312S273-C275 PolarHBondContact O-N 3.05Å; S273-S312 PolarHBondContact N-O 2.92Å; S273-S312 PolarHBondContact OG-O 3.47Å
274C88.4Confident90.9Very high49 Ų4943.6 Ų43.633%0.33125%0.251SS..THydrogen-bonded Turntrans-70.7-24.8-172.457.70000115.5V272 C299 C302 A304 L306V272-C274 WeakPolarHBondContact CG1-SG 3.45Å; V272-C274 PolarHBondContact O-N 2.88Å; V272-C274 VanDerWaalsContact O-N 3.16Å; C274-C299 WeakPolarHBondContact SG-CB 3.36Å; C274-C302 PolarHBondContact SG-SG 2.83Å; C274-A304 HydrophobicContact CB-CB 4.04Å; C274-L306 HydrophobicContact CB-CD2 4.11Å
275C88.3Confident90.8Very high48 Ų4839.8 Ų39.832%0.32424%0.237SC..THydrogen-bonded Turntrans-152.81.3-173.864.90000115.3V272 S273 T277 C302V272-C275 PolarHBondContact O-N 2.99Å; S273-C275 PolarHBondContact O-N 3.05Å; C275-T277 PolarHBondContact O-N 2.84Å; C275-T277 PolarHBondContact SG-OG1 3.16Å; C275-C302 HydrophobicContact CB-CB 4.28Å; C275-C302 PolarHBondContact SG-SG 2.69Å
276G88.4Confident90.5Very high49 Ų4938 Ų3851%0.50523%0.229SC..  trans66.915.3177.700000115L271 V272L271-G276 WeakPolarHBondContact CD2-O 3.3Å; V272-G276 PolarHBondContact O-N 2.64Å
277T90.9Very high90.1Very high33 Ų3339 Ų3920%0.20223%0.234CC..  trans-78.8151.2173.752.60000111.6L271 V272 C275 Y279 N301L271-T277 WeakPolarHBondContact CA-O 3.23Å; V272-T277 PolarHBondContact N-O 2.78Å; C275-T277 PolarHBondContact O-N 2.84Å; C275-T277 PolarHBondContact SG-OG1 3.16Å; T277-Y279 VanDerWaalsContact OG1-CE2 3.28Å; T277-Y279 WeakPolarHBondContact OG1-CE2 3.47Å; T277-N301 HydrophobicContact CG2-CB 4.13Å
278T93.1Very high89.9Confident28 Ų2836.6 Ų36.617%0.17222%0.218CC..EExtended strand (participates in β ladder)trans-101.8143.3-17943.60000112.9F266 V270 L271 N316 V319F266-T278 VanDerWaalsContact CE1-C 3.45Å; F266-T278 VanDerWaalsContact CE1-O 3.25Å; F266-T278 WeakPolarHBondContact CE1-O 3.29Å; F266-T278 WeakPolarHBondContact CZ-OG1 3.49Å; V270-T278 CarbonylContact O-C 3.59Å; V270-T278 VanDerWaalsContact O-CA 3.27Å; V270-T278 WeakPolarHBondContact O-CA 3.46Å; L271-T278 HydrophobicContact CD2-CG2 3.66Å; L271-T278 HydrophobicContact CG-CG2 4.16Å; T278-N316 HydrophobicContact CG2-CB 4.21Å; T278-N316 WeakPolarHBondContact CG2-ND2 3.34Å; T278-V319 HydrophobicContact CG2-CG2 4.31Å
279Y93Very high89.4Confident4 Ų433.9 Ų33.92%0.01620%0.201CC..EExtended strand (participates in β ladder)trans-141164.8173.9-60.7-77000110.7P260 L261 F266 A269 V270 V272 T277 I284 P300 N301P260-Y279 HydrophobicContact CB-CE1 4.11Å; P260-Y279 HydrophobicContact CG-CD1 4.46Å; P260-Y279 HydrophobicContact CG-CE1 4.05Å; L261-Y279 HydrophobicContact CB-CD1 4.49Å; L261-Y279 HydrophobicContact CD1-CD1 3.47Å; L261-Y279 VanDerWaalsContact CD1-CD1 3.47Å; L261-Y279 HydrophobicContact CD1-CE1 3.94Å; L261-Y279 HydrophobicContact CD1-CG 4.09Å; L261-Y279 HydrophobicContact CG-CD1 3.62Å; L261-Y279 HydrophobicContact CG-CE1 3.8Å; F266-Y279 VanDerWaalsContact CD1-C 3.5Å; A269-Y279 WeakPolarHBondContact CA-O 3.47Å; V270-Y279 PolarHBondContact N-O 3.19Å; V270-Y279 PolarHBondContact O-N 3.06Å; V272-Y279 HydrophobicContact CG2-CD2 3.51Å; V272-Y279 HydrophobicContact CG2-CE2 3.61Å; T277-Y279 VanDerWaalsContact OG1-CE2 3.28Å; T277-Y279 WeakPolarHBondContact OG1-CE2 3.47Å; Y279-I284 HydrophobicContact CD2-CB 4.38Å; Y279-I284 HydrophobicContact CD2-CD1 3.79Å; Y279-I284 HydrophobicContact CD2-CG1 4.3Å; Y279-I284 HydrophobicContact CE2-CD1 4.11Å; Y279-I284 HydrophobicContact CG-CB 4.3Å; Y279-I284 HydrophobicContact CG-CD1 4.25Å; Y279-P300 HydrophobicContact CE1-CG 4.05Å; Y279-P300 HydrophobicContact CE2-CG 4.38Å; Y279-N301 WeakPolarHBondContact OH-CB 3.3Å
280C93.7Very high88.8Confident0 Ų037.7 Ų37.70%022%0.221CC..  trans-68.9147.3162.9-52.60000109.1C259 S267 E282 C283 I284C259-C280 WeakPolarHBondContact CB-SG 3.23Å; C259-C280 PolarHBondContact SG-N 3.41Å; C259-C280 VanDerWaalsContact SG-N 3.42Å; S267-C280 PolarHBondContact N-SG 2.68Å; S267-C280 WeakPolarHBondContact O-CA 3.39Å; S267-C280 VanDerWaalsContact O-CB 3.25Å; S267-C280 WeakPolarHBondContact O-CB 3.26Å; S267-C280 WeakPolarHBondContact OG-CB 3.35Å; S267-C280 PolarHBondContact OG-SG 3.41Å; S267-C280 VanDerWaalsContact OG-SG 3.35Å; C280-E282 PolarHBondContact O-N 2.94Å; C280-C283 HydrophobicContact CB-CB 3.95Å; C280-C283 PolarHBondContact O-N 2.86Å; C280-I284 PolarHBondContact O-N 2.88Å
281N91.6Very high87.4Confident48 Ų4842.9 Ų42.926%0.25726%0.258SS..Hα-helixtrans-56.2-53.4-179.7-163.320.7000111.8S267 D268 V270 C283 I284 M285S267-N281 PolarHBondContact O-N 3.44Å; D268-N281 HydrophobicContact CB-CB 4.42Å; V270-N281 HydrophobicContact CG2-CB 3.52Å; N281-C283 PolarHBondContact O-N 3.5Å; N281-C283 VanDerWaalsContact O-N 3.11Å; N281-I284 WeakPolarHBondContact O-CG2 3.28Å; N281-I284 PolarHBondContact O-N 3.26Å; N281-M285 WeakPolarHBondContact O-CB 3.45Å; N281-M285 VanDerWaalsContact O-CG 3.29Å; N281-M285 WeakPolarHBondContact O-CG 3.47Å; N281-M285 PolarHBondContact O-N 2.68Å
282E90.9Very high86.1Confident145 Ų14549.7 Ų49.768%0.67829%0.288SS*.Hα-helixtrans-52.8-35.3175.2-55.9171.2131.500113.1S267 C280 G286S267-E282 PolarHBondContact OG-OE2 3.47Å; C280-E282 PolarHBondContact O-N 2.94Å; E282-G286 PolarHBondContact O-N 2.82Å
283C91.1Very high84.7Confident27 Ų2754.3 Ų54.318%0.18232%0.316CS..Hα-helixtrans-80.6-40.1-175.1-65.40000112.5L261 C280 N281 H287L261-C283 HydrophobicContact CB-CB 3.99Å; L261-C283 HydrophobicContact CD1-CB 3.84Å; L261-C283 WeakPolarHBondContact CD1-O 3.13Å; C280-C283 HydrophobicContact CB-CB 3.95Å; C280-C283 PolarHBondContact O-N 2.86Å; N281-C283 PolarHBondContact O-N 3.5Å; N281-C283 VanDerWaalsContact O-N 3.11Å; C283-H287 WeakPolarHBondContact O-CB 3.37Å; C283-H287 PolarHBondContact O-N 2.78Å; C283-H287 VanDerWaalsContact O-N 3.14Å
284I89.4Confident83.4Confident1 Ų156 Ų561%0.00532%0.319CS..Hα-helixtrans-73.5-38.5175.6-168.566.2000111V272 Y279 C280 N281 H287 V288 P300 V313V272-I284 HydrophobicContact CG2-CD1 3.85Å; V272-I284 HydrophobicContact CG2-CG1 3.99Å; Y279-I284 HydrophobicContact CD2-CB 4.38Å; Y279-I284 HydrophobicContact CD2-CD1 3.79Å; Y279-I284 HydrophobicContact CD2-CG1 4.3Å; Y279-I284 HydrophobicContact CE2-CD1 4.11Å; Y279-I284 HydrophobicContact CG-CB 4.3Å; Y279-I284 HydrophobicContact CG-CD1 4.25Å; C280-I284 PolarHBondContact O-N 2.88Å; N281-I284 WeakPolarHBondContact O-CG2 3.28Å; N281-I284 PolarHBondContact O-N 3.26Å; I284-H287 PolarHBondContact O-N 3.28Å; I284-V288 HydrophobicContact CD1-CG2 3.53Å; I284-V288 HydrophobicContact CG1-CG2 3.92Å; I284-V288 WeakPolarHBondContact O-CB 3.36Å; I284-V288 VanDerWaalsContact O-CG2 3.31Å; I284-V288 WeakPolarHBondContact O-CG2 3.36Å; I284-V288 PolarHBondContact O-N 3.4Å; I284-P300 HydrophobicContact CD1-CG 4.25Å; I284-V313 HydrophobicContact CG2-CG1 4.22Å
285M86.9Confident82.3Confident68 Ų6855.2 Ų55.234%0.33532%0.32SS..Hα-helixtrans-59.1-48.8172-67.9-179.376.400111.3N281 H287 V288 F289 D290N281-M285 WeakPolarHBondContact O-CB 3.45Å; N281-M285 VanDerWaalsContact O-CG 3.29Å; N281-M285 WeakPolarHBondContact O-CG 3.47Å; N281-M285 PolarHBondContact O-N 2.68Å; M285-H287 VanDerWaalsContact C-N 3.26Å; M285-H287 PolarHBondContact O-N 2.9Å; M285-V288 PolarHBondContact O-N 2.85Å; M285-F289 PolarHBondContact O-N 3.37Å; M285-D290 PolarHBondContact O-N 3.13Å; M285-D290 VanDerWaalsContact O-N 3.07Å
286G85.2Confident81.6Confident8 Ų855.2 Ų55.28%0.08232%0.32CS..Hα-helixtrans-62.5-25.6177.900000115.4E282 D290 V293 L294E282-G286 PolarHBondContact O-N 2.82Å; G286-D290 WeakPolarHBondContact CA-OD2 3.47Å; G286-V293 WeakPolarHBondContact O-CB 3.5Å; G286-L294 PolarHBondContact O-N 3.47Å
287H84.2Confident81.2Confident33 Ų3357.4 Ų57.415%0.15332%0.317CS..Hα-helixtrans-91.7-33.1178.9-164.6-63.4000113.1L261 C283 I284 M285 L294 S296L261-H287 HydrophobicContact CD1-CB 4.3Å; C283-H287 WeakPolarHBondContact O-CB 3.37Å; C283-H287 PolarHBondContact O-N 2.78Å; C283-H287 VanDerWaalsContact O-N 3.14Å; I284-H287 PolarHBondContact O-N 3.28Å; M285-H287 VanDerWaalsContact C-N 3.26Å; M285-H287 PolarHBondContact O-N 2.9Å; H287-L294 CarbonylContact O-C 3.51Å; H287-L294 VanDerWaalsContact O-O 3.04Å; H287-S296 PolarHBondContact O-OG 3.46Å
288V84.1Confident80.9Confident0 Ų060.2 Ų60.20%033%0.327CS..Hα-helixtrans-99.5-44.5-170.4179.80000111.9I284 M285 H297 L306I284-V288 HydrophobicContact CD1-CG2 3.53Å; I284-V288 HydrophobicContact CG1-CG2 3.92Å; I284-V288 WeakPolarHBondContact O-CB 3.36Å; I284-V288 VanDerWaalsContact O-CG2 3.31Å; I284-V288 WeakPolarHBondContact O-CG2 3.36Å; I284-V288 PolarHBondContact O-N 3.4Å; M285-V288 PolarHBondContact O-N 2.85Å; V288-H297 PolarHBondContact O-N 3.34Å; V288-L306 HydrophobicContact CB-CD1 4.43Å; V288-L306 HydrophobicContact CG1-CB 3.7Å; V288-L306 HydrophobicContact CG1-CD1 3.81Å; V288-L306 HydrophobicContact CG1-CG 4.37Å; V288-L306 HydrophobicContact CG2-CD1 3.7Å
289F80.4Confident80.6Confident46 Ų4658.9 Ų58.920%0.20232%0.319CS..THydrogen-bonded Turntrans-109.7-30.1-168.8-57.8-64000113.5M285 S291 H309 V313M285-F289 PolarHBondContact O-N 3.37Å; F289-S291 PolarHBondContact O-N 3.39Å; F289-S291 VanDerWaalsContact O-N 3.07Å; F289-H309 HydrophobicContact CD2-CB 4.45Å; F289-H309 HydrophobicContact CE2-CB 3.97Å; F289-H309 HydrophobicContact CZ-CB 4.09Å; F289-V313 HydrophobicContact CE2-CG2 4.22Å
290D78.7Confident80.3Confident81 Ų8160.9 Ų60.943%0.43333%0.332SS..  trans-72.3103.8176.9-77.3-12.7000111.9M285 G286 Q292 V293 G295M285-D290 PolarHBondContact O-N 3.13Å; M285-D290 VanDerWaalsContact O-N 3.07Å; G286-D290 WeakPolarHBondContact CA-OD2 3.47Å; D290-Q292 PolarHBondContact O-N 2.82Å; D290-V293 HydrophobicContact CB-CB 4.21Å; D290-V293 HydrophobicContact CB-CG2 4.26Å; D290-V293 PolarHBondContact O-N 3.26Å; D290-G295 WeakPolarHBondContact O-CA 3.45Å; D290-G295 PolarHBondContact O-N 2.88Å
291S65.5Low80Confident113 Ų11365.8 Ų65.879%0.7936%0.358SS*.THydrogen-bonded Turntrans-60.3-10.7176.5-34.70000114.3F289F289-S291 PolarHBondContact O-N 3.39Å; F289-S291 VanDerWaalsContact O-N 3.07Å
292Q64.1Low79.8Confident194 Ų19465.8 Ų65.891%0.90736%0.362SS*.THydrogen-bonded Turntrans-97.8-18.9-178.3-60.9-176.714.900114D290D290-Q292 PolarHBondContact O-N 2.82Å
293V62.6Low79.5Confident99 Ų9964.6 Ų64.660%0.636%0.36SS*.THydrogen-bonded Turntrans-113-53.6-166.1177.30000112G286 D290G286-V293 WeakPolarHBondContact O-CB 3.5Å; D290-V293 HydrophobicContact CB-CB 4.21Å; D290-V293 HydrophobicContact CB-CG2 4.26Å; D290-V293 PolarHBondContact O-N 3.26Å
294L61.3Low79.2Confident101 Ų10165.3 Ų65.353%0.52937%0.368SS..THydrogen-bonded Turntrans-157.416.7173.9-112.7156.1000114G286 H287 S296G286-L294 PolarHBondContact O-N 3.47Å; H287-L294 CarbonylContact O-C 3.51Å; H287-L294 VanDerWaalsContact O-O 3.04Å; L294-S296 VanDerWaalsContact O-CB 3.25Å; L294-S296 WeakPolarHBondContact O-CB 3.24Å; L294-S296 PolarHBondContact O-N 2.82Å; L294-S296 PolarHBondContact O-OG 3.01Å
295G65.4Low78.9Confident34 Ų3470 Ų7035%0.35140%0.396SS..  trans-43.986.6-171.300000115.3D290D290-G295 WeakPolarHBondContact O-CA 3.45Å; D290-G295 PolarHBondContact O-N 2.88Å
296S72.6Confident78.6Confident47 Ų4766.9 Ų66.933%0.32938%0.381SS..  trans-113.4-5.2-171.641.50000112.2H287 L294 K298H287-S296 PolarHBondContact O-OG 3.46Å; L294-S296 VanDerWaalsContact O-CB 3.25Å; L294-S296 WeakPolarHBondContact O-CB 3.24Å; L294-S296 PolarHBondContact O-N 2.82Å; L294-S296 PolarHBondContact O-OG 3.01Å; S296-K298 WeakPolarHBondContact O-CG 3.46Å; S296-K298 PolarHBondContact O-N 2.62Å; S296-K298 VanDerWaalsContact O-N 3.15Å
297H80.6Confident78.1Confident95 Ų9570.9 Ų70.944%0.4440%0.404SS..SBendtrans50.329.8-173.3-63.1-81.4000113.6V288 V305 L306V288-H297 PolarHBondContact O-N 3.34Å; H297-V305 CarbonylContact O-C 3.34Å; H297-V305 VanDerWaalsContact O-CA 3.23Å; H297-V305 WeakPolarHBondContact O-CA 3.42Å; H297-L306 PolarHBondContact O-N 2.97Å
298K84.7Confident77.9Confident93 Ų9373.7 Ų73.740%0.40442%0.42SS..BIsolated β-bridgetrans-134145.4-172.9-75176.3-179.2-175.80112.6S296 D303 A304S296-K298 WeakPolarHBondContact O-CG 3.46Å; S296-K298 PolarHBondContact O-N 2.62Å; S296-K298 VanDerWaalsContact O-N 3.15Å; K298-D303 WeakPolarHBondContact CG-O 3.21Å; K298-A304 WeakPolarHBondContact CA-O 3.48Å
299C87.8Confident77.5Confident0 Ų077.2 Ų77.20%044%0.436CS..  trans-70.8124.5174.355.60000112.1C274 N301 C302 D303 A304 L306C274-C299 WeakPolarHBondContact SG-CB 3.36Å; C299-N301 PolarHBondContact O-N 3.28Å; C299-C302 WeakPolarHBondContact CB-SG 2.96Å; C299-C302 PolarHBondContact O-N 3.42Å; C299-C302 VanDerWaalsContact O-N 3.07Å; C299-C302 WeakPolarHBondContact SG-CA 3.35Å; C299-C302 WeakPolarHBondContact SG-CB 3.22Å; C299-C302 CovalentContact SG-SG 2.04Å; C299-C302 PolarHBondContact SG-SG 2.74Å; C299-D303 PolarHBondContact O-N 2.74Å; C299-D303 PolarHBondContact SG-N 3.19Å; C299-A304 PolarHBondContact N-O 3.33Å; C299-A304 PolarHBondContact SG-N 2.91Å; C299-A304 PolarHBondContact SG-O 2.89Å; C299-L306 HydrophobicContact CB-CD1 4.04Å; C299-L306 HydrophobicContact CB-CG 4.5Å
300P86.8Confident77.2Confident45 Ų4583.1 Ų83.129%0.29247%0.465SS..THydrogen-bonded Turntrans-71.813.5-177.125.9-31.3000115.5L261 Y279 I284L261-P300 HydrophobicContact CD1-CG 4.22Å; L261-P300 HydrophobicContact CD2-CB 4.11Å; L261-P300 HydrophobicContact CD2-CG 4.02Å; L261-P300 HydrophobicContact CG-CG 4.49Å; Y279-P300 HydrophobicContact CE1-CG 4.05Å; Y279-P300 HydrophobicContact CE2-CG 4.38Å; I284-P300 HydrophobicContact CD1-CG 4.25Å
301N86.3Confident77.2Confident103 Ų10382 Ų8255%0.55146%0.463SS*.THydrogen-bonded Turntrans-124.2-9.3172-177.788.6000113.1T277 Y279 C299T277-N301 HydrophobicContact CG2-CB 4.13Å; Y279-N301 WeakPolarHBondContact OH-CB 3.3Å; C299-N301 PolarHBondContact O-N 3.28Å
302C88.5Confident78Confident49 Ų4976.9 Ų76.933%0.33143%0.427SS..THydrogen-bonded Turntrans-150.6-3.5-169.246.10000116.3C274 C275 C299 A304C274-C302 PolarHBondContact SG-SG 2.83Å; C275-C302 HydrophobicContact CB-CB 4.28Å; C275-C302 PolarHBondContact SG-SG 2.69Å; C299-C302 WeakPolarHBondContact CB-SG 2.96Å; C299-C302 PolarHBondContact O-N 3.42Å; C299-C302 VanDerWaalsContact O-N 3.07Å; C299-C302 WeakPolarHBondContact SG-CA 3.35Å; C299-C302 WeakPolarHBondContact SG-CB 3.22Å; C299-C302 CovalentContact SG-SG 2.04Å; C299-C302 PolarHBondContact SG-SG 2.74Å; C302-A304 PolarHBondContact O-N 2.88Å
303D84.2Confident79.1Confident119 Ų11968.4 Ų68.464%0.63639%0.388SS*.  trans54.52.3-178.7-61.7-47.1000117.5K298 C299K298-D303 WeakPolarHBondContact CG-O 3.21Å; C299-D303 PolarHBondContact O-N 2.74Å; C299-D303 PolarHBondContact SG-N 3.19Å
304A84Confident80.4Confident43 Ų4368.9 Ų68.936%0.35538%0.383SS..  trans-62.5143170.200000111.2C274 K298 C299 C302C274-A304 HydrophobicContact CB-CB 4.04Å; K298-A304 WeakPolarHBondContact CA-O 3.48Å; C299-A304 PolarHBondContact N-O 3.33Å; C299-A304 PolarHBondContact SG-N 2.91Å; C299-A304 PolarHBondContact SG-O 2.89Å; C302-A304 PolarHBondContact O-N 2.88Å
305V84.1Confident81.8Confident99 Ų9970.6 Ų70.660%0.639%0.388SS*.BIsolated β-bridgetrans-78.4137-173.2-179.60000111.1H297 T307H297-V305 CarbonylContact O-C 3.34Å; H297-V305 VanDerWaalsContact O-CA 3.23Å; H297-V305 WeakPolarHBondContact O-CA 3.42Å; V305-T307 HydrophobicContact CG1-CG2 4.49Å
306L80.4Confident83Confident2 Ų269.9 Ų69.91%0.0138%0.376CS..  trans-120.3106.7179.3-54.5173000108V272 C274 V288 H297 C299V272-L306 HydrophobicContact CG1-CD1 3.6Å; V272-L306 HydrophobicContact CG1-CD2 3.66Å; V272-L306 HydrophobicContact CG1-CG 4.3Å; C274-L306 HydrophobicContact CB-CD2 4.11Å; V288-L306 HydrophobicContact CB-CD1 4.43Å; V288-L306 HydrophobicContact CG1-CB 3.7Å; V288-L306 HydrophobicContact CG1-CD1 3.81Å; V288-L306 HydrophobicContact CG1-CG 4.37Å; V288-L306 HydrophobicContact CG2-CD1 3.7Å; H297-L306 PolarHBondContact O-N 2.97Å; C299-L306 HydrophobicContact CB-CD1 4.04Å; C299-L306 HydrophobicContact CB-CG 4.5Å
307T74.7Confident83.9Confident92 Ų9270.9 Ų70.956%0.56439%0.387SS*.  trans-80.4-52-174.743.40000112.1V305V305-T307 HydrophobicContact CG1-CG2 4.49Å
308D78.5Confident84.5Confident92 Ų9272.5 Ų72.549%0.49240%0.399SS..  trans-129.6139.7-166.8-22.6-85000111.2S311 S312D308-S311 WeakPolarHBondContact CB-OG 3.25Å; D308-S311 PolarHBondContact O-OG 3.36Å; D308-S311 PolarHBondContact OD2-OG 3.32Å; D308-S312 WeakPolarHBondContact O-CB 3.48Å; D308-S312 PolarHBondContact O-N 2.99Å; D308-S312 VanDerWaalsContact O-N 3.16Å; D308-S312 PolarHBondContact O-OG 3.02Å
309H75.9Confident84.8Confident74 Ų7469 Ų6934%0.34339%0.385SS..Hα-helixtrans-58-51.5179.4174.2-90.7000112.1F289 S311 S312 V313F289-H309 HydrophobicContact CD2-CB 4.45Å; F289-H309 HydrophobicContact CE2-CB 3.97Å; F289-H309 HydrophobicContact CZ-CB 4.09Å; H309-S311 VanDerWaalsContact C-N 3.32Å; H309-S311 PolarHBondContact O-N 3.07Å; H309-S312 PolarHBondContact O-N 3.1Å; H309-V313 WeakPolarHBondContact O-CB 3.24Å; H309-V313 PolarHBondContact O-N 3.27Å; H309-V313 VanDerWaalsContact O-N 3.15Å
310E75.4Confident85.1Confident171 Ų17171.2 Ų71.280%0.79939%0.393SS*.Hα-helixtrans-68.9-25.7-171.8-55.9-175.316000114
311S78.1Confident85.2Confident57 Ų5770.7 Ų70.740%0.39939%0.39SS..Hα-helixtrans-92.1-22.6178.664.50000113.2D308 H309 F314D308-S311 WeakPolarHBondContact CB-OG 3.25Å; D308-S311 PolarHBondContact O-OG 3.36Å; D308-S311 PolarHBondContact OD2-OG 3.32Å; H309-S311 VanDerWaalsContact C-N 3.32Å; H309-S311 PolarHBondContact O-N 3.07Å; S311-F314 WeakPolarHBondContact O-CE2 3.5Å; S311-F314 VanDerWaalsContact O-CZ 3.3Å; S311-F314 WeakPolarHBondContact O-CZ 3.38Å
312S82.2Confident85.4Confident6 Ų669.3 Ų69.34%0.04238%0.383CS..Hα-helixtrans-107.1-17.2-168.2-56.70000114.7V272 S273 D308 H309V272-S312 WeakPolarHBondContact CA-O 3.38Å; S273-S312 PolarHBondContact N-O 2.92Å; S273-S312 PolarHBondContact OG-O 3.47Å; D308-S312 WeakPolarHBondContact O-CB 3.48Å; D308-S312 PolarHBondContact O-N 2.99Å; D308-S312 VanDerWaalsContact O-N 3.16Å; D308-S312 PolarHBondContact O-OG 3.02Å; H309-S312 PolarHBondContact O-N 3.1Å
313V87.5Confident85.5Confident15 Ų1567.6 Ų67.69%0.09137%0.37CS..EExtended strand (participates in β ladder)trans-132.8106.2-164.4173.50000110.3V270 L271 I284 F289 H309V270-V313 HydrophobicContact CB-CG1 4.08Å; V270-V313 HydrophobicContact CG1-CB 4.48Å; V270-V313 HydrophobicContact CG1-CG1 3.34Å; L271-V313 WeakPolarHBondContact O-CA 3.43Å; I284-V313 HydrophobicContact CG2-CG1 4.22Å; F289-V313 HydrophobicContact CE2-CG2 4.22Å; H309-V313 WeakPolarHBondContact O-CB 3.24Å; H309-V313 PolarHBondContact O-N 3.27Å; H309-V313 VanDerWaalsContact O-N 3.15Å
314F89.6Confident85.8Confident109 Ų10969.7 Ų69.748%0.47837%0.369SS..EExtended strand (participates in β ladder)trans-118137-170.5-62.5-72.7000113.7V270 L271 S311 N316V270-F314 CarbonylContact C-O 3.52Å; V270-F314 WeakPolarHBondContact CG1-O 3.49Å; L271-F314 PolarHBondContact N-O 2.91Å; L271-F314 PolarHBondContact O-N 3.08Å; S311-F314 WeakPolarHBondContact O-CE2 3.5Å; S311-F314 VanDerWaalsContact O-CZ 3.3Å; S311-F314 WeakPolarHBondContact O-CZ 3.38Å; F314-N316 PolarHBondContact O-N 2.98Å
315E91.4Very high86Confident137 Ų13772.4 Ų72.464%0.6438%0.378SS*.EExtended strand (participates in β ladder)trans-60.5128.1-174.8-56.2-144.7119.800114.5A317 R320E315-A317 PolarHBondContact O-N 3.12Å; E315-R320 IonicContact OE1-CZ 2.68Å; E315-R320 IonicContact OE1-NH1 2.62Å; E315-R320 PolarHBondContact OE1-NH1 2.83Å; E315-R320 IonicContact OE1-NH2 3.79Å; E315-R320 PolarHBondContact OE1-NH2 2.88Å; E315-R320 IonicContact OE2-CZ 2.86Å; E315-R320 IonicContact OE2-NH1 2.88Å; E315-R320 PolarHBondContact OE2-NH1 3.31Å; E315-R320 VanDerWaalsContact OE2-NH1 3.13Å
316N90.8Very high86.2Confident19 Ų1969.7 Ų69.710%0.10236%0.357CS..  trans-92.181.5173.6-161.9-42.4000111.7A269 L271 T278 F314 L318 V319 R320A269-N316 HydrophobicContact CB-CB 4.18Å; A269-N316 PolarHBondContact O-N 3.27Å; L271-N316 HydrophobicContact CD1-CB 4.24Å; L271-N316 HydrophobicContact CG-CB 4.02Å; L271-N316 WeakPolarHBondContact CG-ND2 3.42Å; T278-N316 HydrophobicContact CG2-CB 4.21Å; T278-N316 WeakPolarHBondContact CG2-ND2 3.34Å; F314-N316 PolarHBondContact O-N 2.98Å; N316-L318 PolarHBondContact O-N 3.01Å; N316-L318 PolarHBondContact OD1-N 2.77Å; N316-V319 HydrophobicContact CB-CB 4.32Å; N316-V319 PolarHBondContact O-N 3.22Å; N316-V319 PolarHBondContact OD1-N 3.11Å; N316-R320 WeakPolarHBondContact O-CB 3.37Å; N316-R320 VanDerWaalsContact O-CG 3.28Å; N316-R320 WeakPolarHBondContact O-CG 3.45Å; N316-R320 PolarHBondContact O-N 3.41Å
317A91.6Very high86.5Confident68 Ų6873.4 Ų73.456%0.56238%0.376SS*.Hα-helixtrans-55.9-33178.200000113.7E315 S321E315-A317 PolarHBondContact O-N 3.12Å; A317-S321 PolarHBondContact O-N 3.24Å; A317-S321 PolarHBondContact O-OG 3.49Å
318L91.9Very high87Confident130 Ų13070.9 Ų70.968%0.68137%0.365SS*.Hα-helixtrans-73.2-45.6-177.8-62.8177000112.4N316 R320 S321 L322N316-L318 PolarHBondContact O-N 3.01Å; N316-L318 PolarHBondContact OD1-N 2.77Å; L318-R320 VanDerWaalsContact C-N 3.29Å; L318-R320 PolarHBondContact O-N 3.17Å; L318-S321 PolarHBondContact O-N 3.45Å; L318-S321 VanDerWaalsContact O-N 3.17Å; L318-S321 PolarHBondContact O-OG 3.43Å; L318-L322 WeakPolarHBondContact O-CG 3.41Å; L318-L322 PolarHBondContact O-N 3.14Å
319V91.4Very high86.9Confident18 Ų1869.9 Ų69.911%0.10936%0.359CS..Hα-helixtrans-67-36174.6174.90000110.1F266 A269 T278 N316 S321 L322 I323F266-V319 HydrophobicContact CB-CG1 4.43Å; F266-V319 HydrophobicContact CD2-CG1 3.53Å; F266-V319 HydrophobicContact CE2-CG1 4.05Å; F266-V319 HydrophobicContact CG-CG1 4.19Å; A269-V319 HydrophobicContact CB-CB 3.87Å; A269-V319 HydrophobicContact CB-CG1 3.59Å; T278-V319 HydrophobicContact CG2-CG2 4.31Å; N316-V319 HydrophobicContact CB-CB 4.32Å; N316-V319 PolarHBondContact O-N 3.22Å; N316-V319 PolarHBondContact OD1-N 3.11Å; V319-S321 VanDerWaalsContact C-N 3.32Å; V319-S321 PolarHBondContact O-N 2.89Å; V319-L322 PolarHBondContact O-N 3.06Å; V319-I323 HydrophobicContact CG1-CD1 3.83Å; V319-I323 HydrophobicContact CG1-CG1 4.41Å; V319-I323 WeakPolarHBondContact O-CG1 3.37Å; V319-I323 PolarHBondContact O-N 2.91Å
320R93Very high86.5Confident47 Ų4770.7 Ų70.718%0.17736%0.363CS..Hα-helixtrans-66.7-23.5171.9-67.3177.8-171.9-171.92113.9D268 A269 E315 N316 L318 R324D268-R320 VanDerWaalsContact C-NE 3.32Å; D268-R320 PolarHBondContact O-NH2 3.22Å; A269-R320 HydrophobicContact CB-CG 4.06Å; A269-R320 PolarHBondContact O-NE 3.33Å; A269-R320 PolarHBondContact O-NH2 2.83Å; E315-R320 IonicContact OE1-CZ 2.68Å; E315-R320 IonicContact OE1-NH1 2.62Å; E315-R320 PolarHBondContact OE1-NH1 2.83Å; E315-R320 IonicContact OE1-NH2 3.79Å; E315-R320 PolarHBondContact OE1-NH2 2.88Å; E315-R320 IonicContact OE2-CZ 2.86Å; E315-R320 IonicContact OE2-NH1 2.88Å; E315-R320 PolarHBondContact OE2-NH1 3.31Å; E315-R320 VanDerWaalsContact OE2-NH1 3.13Å; N316-R320 WeakPolarHBondContact O-CB 3.37Å; N316-R320 VanDerWaalsContact O-CG 3.28Å; N316-R320 WeakPolarHBondContact O-CG 3.45Å; N316-R320 PolarHBondContact O-N 3.41Å; L318-R320 VanDerWaalsContact C-N 3.29Å; L318-R320 PolarHBondContact O-N 3.17Å; R320-R324 WeakPolarHBondContact O-CG 3.49Å; R320-R324 PolarHBondContact O-NE 2.99Å
321S90.7Very high85.7Confident34 Ų3467 Ų6724%0.23836%0.356CS..Hα-helixtrans-80.8-4816855.60000111.7A317 L318 V319 I323 R324 D325A317-S321 PolarHBondContact O-N 3.24Å; A317-S321 PolarHBondContact O-OG 3.49Å; L318-S321 PolarHBondContact O-N 3.45Å; L318-S321 VanDerWaalsContact O-N 3.17Å; L318-S321 PolarHBondContact O-OG 3.43Å; V319-S321 VanDerWaalsContact C-N 3.32Å; V319-S321 PolarHBondContact O-N 2.89Å; S321-I323 PolarHBondContact O-N 3.11Å; S321-R324 WeakPolarHBondContact O-CA 3.44Å; S321-R324 WeakPolarHBondContact O-CB 3.42Å; S321-R324 PolarHBondContact O-N 2.78Å; S321-D325 PolarHBondContact O-N 2.78Å
322L90.5Very high84.9Confident74 Ų7471.2 Ų71.239%0.38737%0.367SS..Hα-helixtrans-56.7-36.1-179.6-69.9169.5000113L257 L318 V319 W326L257-L322 HydrophobicContact CD2-CB 3.92Å; L257-L322 HydrophobicContact CD2-CD1 4.44Å; L318-L322 WeakPolarHBondContact O-CG 3.41Å; L318-L322 PolarHBondContact O-N 3.14Å; V319-L322 PolarHBondContact O-N 3.06Å; L322-W326 VanDerWaalsContact O-CB 3.3Å; L322-W326 WeakPolarHBondContact O-CB 3.11Å; L322-W326 PolarHBondContact O-N 3.37Å
323I89.9Confident83.5Confident13 Ų1374.8 Ų74.87%0.06739%0.385CS..Hα-helixtrans-70.9-38174.7-69.5172000112L257 L265 F266 V319 S321 D325 W326 L327L257-I323 HydrophobicContact CB-CG1 4.2Å; L257-I323 HydrophobicContact CD1-CG1 4.44Å; L257-I323 HydrophobicContact CD2-CG1 4.25Å; L265-I323 HydrophobicContact CD2-CG1 4.43Å; F266-I323 HydrophobicContact CB-CD1 3.58Å; F266-I323 HydrophobicContact CD2-CD1 4Å; F266-I323 HydrophobicContact CG-CD1 4.29Å; V319-I323 HydrophobicContact CG1-CD1 3.83Å; V319-I323 HydrophobicContact CG1-CG1 4.41Å; V319-I323 WeakPolarHBondContact O-CG1 3.37Å; V319-I323 PolarHBondContact O-N 2.91Å; S321-I323 PolarHBondContact O-N 3.11Å; I323-D325 VanDerWaalsContact C-N 3.34Å; I323-W326 PolarHBondContact O-N 3.45Å; I323-L327 HydrophobicContact CG2-CD1 3.8Å; I323-L327 HydrophobicContact CG2-CG 4.33Å; I323-L327 WeakPolarHBondContact O-CB 3.41Å; I323-L327 VanDerWaalsContact O-CG 3.26Å; I323-L327 WeakPolarHBondContact O-CG 3.27Å; I323-L327 PolarHBondContact O-N 2.89Å
324R89.7Confident81.6Confident164 Ų16479.9 Ų79.962%0.61942%0.416SS*.Hα-helixtrans-64.9-39.4174-76.1-179.4-69.3149.3-1.2111.4R320 S321 A328R320-R324 WeakPolarHBondContact O-CG 3.49Å; R320-R324 PolarHBondContact O-NE 2.99Å; S321-R324 WeakPolarHBondContact O-CA 3.44Å; S321-R324 WeakPolarHBondContact O-CB 3.42Å; S321-R324 PolarHBondContact O-N 2.78Å; R324-A328 WeakPolarHBondContact O-CB 3.38Å; R324-A328 PolarHBondContact O-N 3.45Å
325D89.3Confident79.3Confident100 Ų10082.5 Ų82.554%0.53544%0.435SS..Hα-helixtrans-66.8-42.4176.1-63.2-37.3000111.4S321 I323 A328 D329S321-D325 PolarHBondContact O-N 2.78Å; I323-D325 VanDerWaalsContact C-N 3.34Å; D325-A328 PolarHBondContact O-N 2.94Å; D325-D329 PolarHBondContact O-N 2.69Å
326W87.7Confident77.1Confident42 Ų4280.7 Ų80.716%0.15944%0.435CS..Hα-helixtrans-61.6-47.6176-171.693.1000112.3R251 P253 L257 L265 L322 I323 D329 E330R251-W326 HydrophobicContact CB-CZ2 4.16Å; R251-W326 VanDerWaalsContact O-CZ2 3.27Å; R251-W326 WeakPolarHBondContact O-CZ2 3.5Å; P253-W326 HydrophobicContact CB-CH2 4.21Å; P253-W326 HydrophobicContact CB-CZ2 3.75Å; L257-W326 HydrophobicContact CD1-CB 4.16Å; L257-W326 HydrophobicContact CD1-CG 4.11Å; L265-W326 HydrophobicContact CD1-CE3 3.93Å; L265-W326 HydrophobicContact CD1-CH2 4.21Å; L265-W326 HydrophobicContact CD1-CZ3 3.55Å; L265-W326 HydrophobicContact CD2-CE3 4.37Å; L322-W326 VanDerWaalsContact O-CB 3.3Å; L322-W326 WeakPolarHBondContact O-CB 3.11Å; L322-W326 PolarHBondContact O-N 3.37Å; I323-W326 PolarHBondContact O-N 3.45Å; W326-D329 PolarHBondContact O-N 3.27Å; W326-E330 HydrophobicContact CE3-CG 4.34Å; W326-E330 HydrophobicContact CH2-CG 4.36Å; W326-E330 WeakPolarHBondContact CH2-OE1 3.34Å; W326-E330 VanDerWaalsContact CZ3-CD 3.43Å; W326-E330 HydrophobicContact CZ3-CG 4.02Å; W326-E330 PolarHBondContact O-N 2.79Å
327L86.7Confident74.9Confident79 Ų7988.8 Ų88.841%0.41447%0.473SS..Hα-helixtrans-66.5-35.6175.2-69.6169000112.2L265 I323 D329 E330L265-L327 HydrophobicContact CD1-CD2 4.28Å; I323-L327 HydrophobicContact CG2-CD1 3.8Å; I323-L327 HydrophobicContact CG2-CG 4.33Å; I323-L327 WeakPolarHBondContact O-CB 3.41Å; I323-L327 VanDerWaalsContact O-CG 3.26Å; I323-L327 WeakPolarHBondContact O-CG 3.27Å; I323-L327 PolarHBondContact O-N 2.89Å; L327-D329 VanDerWaalsContact C-N 3.28Å; L327-D329 PolarHBondContact O-N 2.84Å; L327-E330 PolarHBondContact O-N 3.19Å
328A85.1Confident72.5Confident39 Ų3990.3 Ų90.332%0.32247%0.474SS..Hα-helixtrans-66.2-32175.100000111.9R324 D325 S331 K332R324-A328 WeakPolarHBondContact O-CB 3.38Å; R324-A328 PolarHBondContact O-N 3.45Å; D325-A328 PolarHBondContact O-N 2.94Å; A328-S331 PolarHBondContact O-N 2.98Å; A328-S331 PolarHBondContact O-OG 3.13Å; A328-K332 WeakPolarHBondContact O-CE 3.1Å
329D77.3Confident70.1Confident72 Ų7290.5 Ų90.539%0.38548%0.481SS..Hα-helixtrans-71.1-33.5173.7-97.816.9000113.1D325 W326 L327 S331 K332 I333D325-D329 PolarHBondContact O-N 2.69Å; W326-D329 PolarHBondContact O-N 3.27Å; L327-D329 VanDerWaalsContact C-N 3.28Å; L327-D329 PolarHBondContact O-N 2.84Å; D329-S331 PolarHBondContact O-N 2.89Å; D329-K332 PolarHBondContact O-N 3.38Å; D329-K332 IonicContact OD1-NZ 3.96Å; D329-K332 PolarHBondContact OD1-NZ 3.38Å; D329-I333 VanDerWaalsContact O-CD1 3.22Å; D329-I333 WeakPolarHBondContact O-CD1 3.48Å; D329-I333 VanDerWaalsContact O-CG1 3.31Å; D329-I333 WeakPolarHBondContact O-CG1 3.47Å
330E67.1Low67.7Low90 Ų9096.1 Ų96.142%0.42151%0.509SS..Hα-helixtrans-55.1-40.3171.5-62.9-161.6117.900111.7W326 L327 K332 I333W326-E330 HydrophobicContact CE3-CG 4.34Å; W326-E330 HydrophobicContact CH2-CG 4.36Å; W326-E330 WeakPolarHBondContact CH2-OE1 3.34Å; W326-E330 VanDerWaalsContact CZ3-CD 3.43Å; W326-E330 HydrophobicContact CZ3-CG 4.02Å; W326-E330 PolarHBondContact O-N 2.79Å; L327-E330 PolarHBondContact O-N 3.19Å; E330-K332 PolarHBondContact O-N 3.01Å; E330-K332 VanDerWaalsContact O-N 3.13Å; E330-I333 PolarHBondContact O-N 2.68Å
331S58.8Low65.4Low94 Ų9499.7 Ų99.766%0.65754%0.538SS*.THydrogen-bonded Turntrans-64.8-15.5179.580.20000115A328 D329A328-S331 PolarHBondContact O-N 2.98Å; A328-S331 PolarHBondContact O-OG 3.13Å; D329-S331 PolarHBondContact O-N 2.89Å
332K59.9Low62.7Low145 Ų145101.1 Ų101.163%0.6356%0.559SS**THydrogen-bonded Turntrans-96.3-13.2-176.9-59.1167.9-160.6158.20113.2A328 D329 E330 V334A328-K332 WeakPolarHBondContact O-CE 3.1Å; D329-K332 PolarHBondContact O-N 3.38Å; D329-K332 IonicContact OD1-NZ 3.96Å; D329-K332 PolarHBondContact OD1-NZ 3.38Å; E330-K332 PolarHBondContact O-N 3.01Å; E330-K332 VanDerWaalsContact O-N 3.13Å; K332-V334 PolarHBondContact O-N 3.29Å
333I53.4Low60.2Low82 Ų82105.4 Ų105.442%0.42158%0.582SS.*  trans-9867.3-167.1-56.2155.7000110.5D329 E330D329-I333 VanDerWaalsContact O-CD1 3.22Å; D329-I333 WeakPolarHBondContact O-CD1 3.48Å; D329-I333 VanDerWaalsContact O-CG1 3.31Å; D329-I333 WeakPolarHBondContact O-CG1 3.47Å; E330-I333 PolarHBondContact O-N 2.68Å
334V48.1Very low57.6Low122 Ų122112.7 Ų112.774%0.73962%0.619SS**  trans-13449.1175.2-162.30000111.4K332K332-V334 PolarHBondContact O-N 3.29Å
335D40.6Very low55Low163 Ų163110.3 Ų110.387%0.87263%0.628SS**  trans-162.499.9166.4-106.4-29.5000110.9
336P45.4Very low52.4Low99 Ų99114.9 Ų114.964%0.64364%0.643SS**  trans-106.787.7-176.236.9-30.5000114.2Y246Y246-P336 HydrophobicContact CE2-CG 4.45Å
337E44.2Very low50Low190 Ų190123 Ų12389%0.88868%0.68SS**  trans-14597.9160.6-168.1179.5-147.500112.7
338V41.9Very low47.6Very low99 Ų99126.8 Ų126.860%0.670%0.7SS**  trans174.3117.2137.2148.70000108.3I340V338-I340 HydrophobicContact CG1-CD1 4.46Å; V338-I340 HydrophobicContact CG1-CG1 3.78Å
339V41.1Very low45.2Very low134 Ų134133.5 Ų133.581%0.81273%0.725SS**  trans-83.9129.4166.21750000108.3
340I41.1Very low43.2Very low137 Ų137137.6 Ų137.670%0.70375%0.747SS**  trans-109.5109.4169.6-55.2179.3000107.7V338 G342V338-I340 HydrophobicContact CG1-CD1 4.46Å; V338-I340 HydrophobicContact CG1-CG1 3.78Å; I340-G342 PolarHBondContact O-N 2.96Å
341P45.1Very low42Very low121 Ų121141 Ų14179%0.78677%0.768SS**  trans-69.8113.4162.1-11.828.3000108
342G34.5Very low40.9Very low65 Ų65143.2 Ų143.267%0.6778%0.778SS**  trans-90.6120.617000000109.8I340I340-G342 PolarHBondContact O-N 2.96Å
343D37.3Very low40Very low164 Ų164142.3 Ų142.388%0.87778%0.784SS**  trans-17083.4160.4-101.3-27.3000109
344I35.7Very low39.1Very low165 Ų165148.5 Ų148.585%0.84681%0.809SS**  trans-136.9109.4163.6-57.1-179000107.8
345S34.8Very low38.9Very low115 Ų115148.4 Ų148.480%0.80481%0.808SS**  trans-148.7133.4167.1-790000107.7
346K35.5Very low38.8Very low195 Ų195146.5 Ų146.585%0.84880%0.798SS**  trans67.998.9-166.5-47172.7-175178.90114.1
347F36.1Very low38.3Very low214 Ų214147.3 Ų147.394%0.93980%0.804SS**  -153.5143.4126.3-98-68.5000107.9
348N36.9Very low38.2Very low157 Ų157148.3 Ų148.384%0.8480%0.8SS**  trans-77.9161.1-171.5-68-0.4000112.1
349E34Very low37.8Very low181 Ų181155.7 Ų155.785%0.84682%0.817SS**  trans-65.2162.7171-61.2178111.900112
350N35.7Very low37.8Very low157 Ų157155.2 Ų155.284%0.8481%0.814SS**  trans106.669.5178.5-57.5-26.4000116.6
351D41.7Very low37.6Very low161 Ų161156.8 Ų156.886%0.86182%0.823SS**  -169140.6129.2-116.3-23.8000112.7
352T35.7Very low37.6Very low141 Ų141160.5 Ų160.587%0.86583%0.827SS**  trans-121.463.9-166.345.80000115.1
353T41Very low37.7Very low126 Ų126162.7 Ų162.777%0.77383%0.829SS**  trans-136.692.1170.648.60000114.6
354F35.9Very low37.5Very low213 Ų213165.1 Ų165.193%0.93483%0.832SS**  trans-104.890.9179-148.9-87.9000113.4
355V43.1Very low37.7Very low119 Ų119165.9 Ų165.972%0.72183%0.832SS**  trans-85.1125.4-177.6-179.90000112.3C357V355-C357 PolarHBondContact O-N 2.87Å
356N38.7Very low37.8Very low123 Ų123164.8 Ų164.866%0.65883%0.83SS**  trans-7785.7-171.7-168.9-22.9000113.8R358N356-R358 PolarHBondContact O-N 3.48Å
357C35.3Very low37.8Very low116 Ų116164 Ų16478%0.78483%0.832SS**  trans-75.870.4-178.3-76.50000114.8V355 R359V355-C357 PolarHBondContact O-N 2.87Å; C357-R359 PolarHBondContact O-N 2.96Å
358R40.7Very low37.7Very low211 Ų211159.6 Ų159.680%0.79682%0.822SS**  trans-67.7125.7165.1-78.3-175.3172.6174.7-0.6111.3N356 V360N356-R358 PolarHBondContact O-N 3.48Å; R358-V360 PolarHBondContact O-N 2.94Å
359R34.8Very low37.5Very low255 Ų255157.1 Ų157.196%0.96282%0.817SS**  trans-66111.7179.4-62.8176.5-173.5151.43.2111C357C357-R359 PolarHBondContact O-N 2.96Å
360V40.5Very low37.6Very low123 Ų123155.7 Ų155.775%0.74581%0.814SS**  trans-117.9130.7169-179.80000109.2R358 K362R358-V360 PolarHBondContact O-N 2.94Å; V360-K362 PolarHBondContact O-N 3.25Å
361L37Very low37.3Very low171 Ų171154.8 Ų154.890%0.89581%0.809SS**  trans-71.3114.8177.7-67.2166.3000109.6P363L361-P363 WeakPolarHBondContact O-CD 3.45Å
362K45Very low36.7Very low198 Ų198153.4 Ų153.486%0.86181%0.806SS**PPolyproline II helixtrans-73123.5178.6-68.1-175.4177.6-177.70110.8V360V360-K362 PolarHBondContact O-N 3.25Å
363P37.4Very low36.7Very low111 Ų111152.9 Ų152.972%0.72180%0.802SS**PPolyproline II helixtrans-68.1150.7164.730.3-33.6000110.1L361 Q365L361-P363 WeakPolarHBondContact O-CD 3.45Å; P363-Q365 PolarHBondContact O-N 3.28Å
364K32.1Very low36.2Very low215 Ų215156.3 Ų156.394%0.93581%0.807SS**PPolyproline II helixtrans-72.7123.4175.8-67.8177.6179.51760109.9
365Q40Very low36.1Very low181 Ų181151.7 Ų151.785%0.84680%0.798SS**  trans-112.3141.3160.8-70.4-175.4-12.400109P363P363-Q365 PolarHBondContact O-N 3.28Å
366A37.2Very low35.5Very low92 Ų92149.5 Ų149.576%0.7680%0.799SS**  trans-84.8130.3179.300000110V368A366-V368 PolarHBondContact O-N 2.99Å
367M34.2Very low35.1Very low180 Ų180148.8 Ų148.889%0.88780%0.804SS**  trans-74.5115.8170.257.3-159.468.300109.7
368V33.9Very low35Very low120 Ų120148.4 Ų148.473%0.72780%0.799SS**  trans-101108.4169.8177.50000107.3A366 I370A366-V368 PolarHBondContact O-N 2.99Å; V368-I370 HydrophobicContact CG1-CG1 4.38Å; V368-I370 PolarHBondContact O-N 3.4Å
369S34Very low34.5Very low106 Ų106144.8 Ų144.874%0.74180%0.8SS**  trans-74.9120.5173.8-58.20000109.7
370I35Very low34.3Very low151 Ų151136.9 Ų136.977%0.77479%0.789SS**  trans-104.3109.1170.3-59178.8000107.8V368V368-I370 HydrophobicContact CG1-CG1 4.38Å; V368-I370 PolarHBondContact O-N 3.4Å
371N30.2Very low34.1Very low137 Ų137135.4 Ų135.473%0.73379%0.79SS**  trans-91.4176.8166.8-73.2-10000110.1
372T30Very low34.1Very low133 Ų133135.6 Ų135.682%0.81679%0.786SS**  trans70.5146.7174.99.40000113.6
373V33.8Very low33.7Very low129 Ų129129.8 Ų129.878%0.78277%0.77SS**  cis-135.4150.920.8-179.80000112.5
374K32Very low33.6Very low199 Ų199131.2 Ų131.287%0.86577%0.772SS**  trans-109137.4164.1-106.8-167.5178.4-173.30110.9
375P32.8Very low33.8Very low115 Ų115128.9 Ų128.975%0.74776%0.764SS**  trans-103.1163.4136.335.8-28.2000109.6
376G30.2Very low33.7Very low73 Ų73126 Ų12675%0.75376%0.759SS**  cis102.5110.15.600000111.6
377S30.3Very low33.7Very low109 Ų109128.9 Ų128.976%0.76276%0.757SS**  cis-142.1-135.3-7.138.10000109.3
378T33.5Very low33.8Very low108 Ų108127.4 Ų127.466%0.66375%0.753SS**  cis-167.6145.52.4-19.90000109.6
379T30.9Very low34Very low135 Ų135125.8 Ų125.883%0.82875%0.747SS**  trans53.1150153.447.80000121.6
380A30.9Very low34.2Very low89 Ų89128 Ų12874%0.73675%0.749SS**  cis-173176.6-16.200000110.3
381A35.6Very low34.3Very low92 Ų92128.9 Ų128.976%0.7675%0.747SS**  trans71.3151.116700000118
382E36.6Very low34.5Very low175 Ų175128.9 Ų128.982%0.81874%0.744SS**  cis-173.2165.1-21.5-97-143.48700106.5
383S36.3Very low34.8Very low75 Ų75130.4 Ų130.452%0.52474%0.742SS.*  cis-172.8168.5-21.1-96.70000110
384N36.2Very low35.2Very low142 Ų142129.6 Ų129.676%0.75974%0.74SS**  trans67.8158.1164.2-59.3-35.6000116.8
385Q37.3Very low35.2Very low165 Ų165127.7 Ų127.777%0.77174%0.738SS**  cis-157.7-171-23-111.4-168.34.900106.5
386V36.1Very low35.1Very low120 Ų120127.9 Ų127.973%0.72774%0.736SS**  cis-133.3-159.211.9-1660000108.3
387Q38.1Very low35.4Very low153 Ų153129.6 Ų129.672%0.71574%0.737SS**  trans-108.8156.2178.2-48.5126.7-4600113.3
388N36.5Very low35.3Very low150 Ų150133 Ų13380%0.80274%0.741SS**  158.4162.4111.7-83.3-49.9000112.3
389S38.1Very low35.4Very low86 Ų86132.8 Ų132.860%0.60174%0.743SS**  cis177.5164.9-41.4-171.20000107.6
390L38.6Very low35.2Very low151 Ų151133.6 Ų133.679%0.79174%0.743SS**  trans76150.9164.6-49.4179.7000119
391K35.5Very low35Very low170 Ų170133.5 Ų133.574%0.73974%0.737SS**  cis-175.6128.7-22.3-178.3160175.9-179.50113.1
392M35.1Very low34.7Very low137 Ų137136.7 Ų136.768%0.67574%0.739SS**  trans67.1166.3159-54.4-78.988.400118.6
393Q35.9Very low34.3Very low165 Ų165133.5 Ų133.577%0.77173%0.731SS**  cis-160.6171.6-26.6-109.8-178.4-12.400111.4
394P43.5Very low33.9Very low112 Ų112138 Ų13873%0.72774%0.742SS**  trans-109.8166.9-178.941.3-33.5000116.1
395I31.9Very low33.6Very low160 Ų160136.7 Ų136.782%0.82174%0.735SS**  trans-162.9122.4168.4-93.9138.4000106.7
396V30.5Very low33.2Very low119 Ų119135.8 Ų135.872%0.72173%0.73SS**  61.310878.8-173.70000114.4
397S35.2Very low33.1Very low109 Ų109137.2 Ų137.276%0.76273%0.729SS**  -175149.1100.2-59.60000108
398E29.2Very low32.7Very low180 Ų180135 Ų13584%0.84173%0.726SS**  cis80.3151.841.5-82.9-155.1158.300117.2
399S35.3Very low32.5Very low103 Ų103134.2 Ų134.272%0.7272%0.722SS**  trans71.8123.8-168.870.60000114.7
400N27.8Very low32.3Very low153 Ų153137.6 Ų137.682%0.81873%0.732SS**  67.4139.166-61.5-30.8000112.4
401S26.8Very low31.9Very low86 Ų86136.9 Ų136.960%0.60173%0.729SS**  cis180171.1-9.152.40000107.8
402I27.9Very low31.8Very low160 Ų160135.1 Ų135.182%0.82173%0.726SS**  trans68.7149.6155.5-77.6163.6000115.3
403V27.7Very low31.7Very low107 Ų107135.4 Ų135.465%0.64873%0.731SS**  cis-165157.8-30.578.40000108.2
404K28.8Very low31.8Very low170 Ų170134.2 Ų134.274%0.73973%0.729SS**  trans68.3138.4160.4-75.5176.8-169.51760120.5
405N29.6Very low31.6Very low115 Ų115134.1 Ų134.162%0.61573%0.728SS**  trans67.9151.4134.2-63.129.8000119.3
406E29.5Very low31.6Very low145 Ų145130.8 Ų130.868%0.67872%0.719SS**  cis-163.8165.4-15.6-115.3162.1172.900110.3
407H33.1Very low32Very low150 Ų150133.6 Ų133.669%0.69473%0.725SS**  trans55.3137.9148-91.7-80.6000123.6
408T31.5Very low32Very low108 Ų108134.8 Ų134.866%0.66373%0.727SS**  trans64.3159.1143.159.80000119.7
409D30.3Very low32.3Very low133 Ų133130.7 Ų130.771%0.71172%0.716SS**  cis-171.3174.6-37.6-93.9-30000105.7
410L34.9Very low32.5Very low156 Ų156134.2 Ų134.282%0.81772%0.721SS**  trans70.7160.2160.9-55-164.9000117.3
411L31.2Very low32.7Very low137 Ų137130.8 Ų130.872%0.71771%0.71SS**  cis-172.9-179.4-37.6-146.4-168.7000106.3
412L31.6Very low33Very low132 Ų132132.6 Ų132.669%0.69172%0.717SS**  trans76150.3163.6-51172.7000116.7
413N34.4Very low33.4Very low144 Ų144132.2 Ų132.277%0.7772%0.717SS**  cis-152.9172-4-128.5-12.5000115.7
414L36.8Very low33.6Very low139 Ų139131.6 Ų131.673%0.72872%0.717SS**  trans-85.9170.3175.5-143.577.3000113
415P40.2Very low33.7Very low111 Ų111129.4 Ų129.472%0.72172%0.718SS**  -132148.585.110.813.1000113.2
416S32.3Very low33.7Very low89 Ų89129.4 Ų129.462%0.62272%0.722SS**  61.6140.571.682.20000113.9
417E38.8Very low33.6Very low179 Ų179131.7 Ų131.784%0.83673%0.73SS**  cis-135-168.432.3-55.6-164111.500116.5
418T34.4Very low33.4Very low133 Ų133128.9 Ų128.982%0.81673%0.727SS**  trans-111.1-159.4-168.152.80000109.7
419P36.4Very low33.1Very low94 Ų94129.5 Ų129.561%0.6173%0.731SS**  cis-151.4-174.611.648.6-27.7000120.1
420Q38.5Very low32.9Very low177 Ų177130.5 Ų130.583%0.82774%0.735SS**  trans70.4151.2155.9-71.9166.649.600120.1
421S32.5Very low32.6Very low82 Ų82128 Ų12857%0.57373%0.731SS**  cis-172.4146.4-32.756.40000111.5
422T31.8Very low32.6Very low124 Ų124125.9 Ų125.976%0.76173%0.728SS**  trans66.1162169.379.50000115.5
423N37.2Very low32.5Very low152 Ų152128.5 Ų128.581%0.81373%0.734SS**  cis-140.2-179.611.8-121.3-36.9000112.4
424S32.8Very low32.5Very low94 Ų94128.1 Ų128.166%0.65773%0.732SS**  trans-116.3140.4-162.659.50000117
425V30.5Very low32.3Very low124 Ų124130.8 Ų130.875%0.75273%0.734SS**  trans78.4146.1135.7169.60000120.3
426T28.4Very low31.9Very low115 Ų115129.3 Ų129.371%0.70672%0.723SS**  trans72.3105.1163.5390000122.8
427F28.2Very low32Very low192 Ų192135.8 Ų135.884%0.84273%0.733SS**  65.1134.2120.1-89.1-95.2000123.7
428S27.9Very low31.5Very low91 Ų91132.5 Ų132.564%0.63673%0.725SS**  trans91.6129.6140.5-68.90000122.1
429T26.6Very low31.6Very low121 Ų121130.4 Ų130.474%0.74272%0.716SS**  trans70.9116.8142.845.80000121.8
430L26.5Very low31.4Very low154 Ų154132.8 Ų132.881%0.80672%0.719SS**  trans79118.6132.8-65.4168.6000120.6
431S27.5Very low31.1Very low104 Ų104131.3 Ų131.373%0.72771%0.714SS**  trans84.2146.4134.577.90000120.8
432S30.7Very low31Very low93 Ų93133.8 Ų133.865%0.6573%0.726SS**  trans7599.2143.1-60.60000121.7
433F29.7Very low31.2Very low187 Ų187134.4 Ų134.482%0.8273%0.729SS**  75.4161.2121.6-76.6-73.8000122.3
434D35.4Very low30.9Very low136 Ų136132.5 Ų132.573%0.72773%0.728SS**  trans78.5133.3154.3-69.3-9.4000120.9
435Y32.3Very low30.8Very low195 Ų195134.1 Ų134.177%0.76573%0.734SS**  cis-162.9132.8-9.4-160-130000113.7
436V32.4Very low30.8Very low80 Ų80133.6 Ų133.649%0.48573%0.731SS.*  trans65.6154.5140.6153.20000119.7V438V436-V438 HydrophobicContact CG2-CG2 4.1Å
437R33.1Very low30.9Very low224 Ų224133.3 Ų133.385%0.84573%0.729SS**  cis-129.5131.421.4-133.7134.6-166.21683.9109
438V29.2Very low30.9Very low110 Ų110130.4 Ų130.467%0.66772%0.722SS**  60.7122.968.1177.90000110.8V436V436-V438 HydrophobicContact CG2-CG2 4.1Å
439S36.7Very low31.3Very low89 Ų89133.8 Ų133.862%0.62273%0.733SS**  cis-128.9143.626.5-88.10000112.3
440E31.7Very low31.6Very low145 Ų145134 Ų13468%0.67873%0.734SS**  68.8143.687.3-59.7165.3127.100114.7
441M32.5Very low32Very low145 Ų145135 Ų13571%0.71474%0.74SS**  cis-153.3130.314.1-130156.1-161.300113.9
442T30.6Very low32.1Very low134 Ų134134.3 Ų134.382%0.82274%0.741SS**  trans40.5146.4136.360.50000124.9
443T36.3Very low32.3Very low137 Ų137136.9 Ų136.984%0.8475%0.753SS**  trans-103.6151.1175.348.50000115.1
444S31Very low32.3Very low113 Ų113133.9 Ų133.979%0.7975%0.75SS**  trans-157.8138.2156.849.10000108
445V30.6Very low32.2Very low128 Ų128133.8 Ų133.878%0.77675%0.754SS**  cis83.6142.329.1-169.20000113.1
446V29.4Very low32.1Very low113 Ų113130.3 Ų130.369%0.68575%0.753SS**  trans82.3134177.2-175.80000115.9
447T31Very low32.3Very low108 Ų108131.6 Ų131.666%0.66377%0.766SS**  cis-159.4163.9-22.629.80000109.6
448N29Very low32.2Very low132 Ų132126 Ų12671%0.70676%0.761SS**  trans16.2135.8139.6-46.5-14.8000119.9
449N34.5Very low32.4Very low161 Ų161126.9 Ų126.986%0.86177%0.769SS**  -169.8142.9102.5-92.5-27.2000113
450T33.3Very low32.1Very low125 Ų125128.2 Ų128.277%0.76778%0.777SS**  trans-85136.3171.849.40000111.2
451N35.1Very low32.3Very low175 Ų175127.4 Ų127.494%0.93678%0.782SS**  trans-156.7151140.5-99.9-34.3000110
452A30.4Very low32.4Very low91 Ų91126.8 Ų126.875%0.75279%0.787SS**  trans-110.9145.7-171.100000112.1
453T34.1Very low32.6Very low146 Ų146127.6 Ų127.690%0.89678%0.783SS**  trans-152.4141.9141.810.30000112.4
454V30.7Very low32.6Very low124 Ų124127.9 Ų127.975%0.75278%0.784SS**  trans-55.9141.3160.8176.40000108
455V33.1Very low32.7Very low135 Ų135124.9 Ų124.982%0.81877%0.771SS**  -148.6152.884.6-168.90000113.4
456T29.2Very low33.2Very low121 Ų121126.4 Ų126.474%0.74278%0.775SS**  trans-74.8144.4178.4530000115.6
457S36.1Very low33.3Very low108 Ų108126.4 Ų126.476%0.75577%0.771SS**  -170132.3129.153.20000115.1
458S32.1Very low33.6Very low107 Ų107131.6 Ų131.675%0.74878%0.779SS**  trans50.8119143-53.20000122.8
459P33.2Very low34Very low127 Ų127134 Ų13483%0.82579%0.785SS**  trans-97.1136.6156.435.3-28.7000112.9
460C31.3Very low33.8Very low117 Ų117133.3 Ų133.379%0.79178%0.782SS**  trans-131.4112169-640000107.8
461T34.3Very low33.8Very low128 Ų128135.1 Ų135.179%0.78579%0.786SS**  76.5108.678.2-57.60000114.2
462T35.9Very low33.7Very low133 Ų133134.1 Ų134.182%0.81678%0.78SS**  trans-142148.616738.10000108.6
463M34.5Very low33.9Very low150 Ų150135.1 Ų135.174%0.73978%0.779SS**  cis-158.9-170.5-26.6-129-68.292.400108.9
464V35.3Very low34Very low144 Ų144134.2 Ų134.287%0.87377%0.773SS**  trans80.9114.4-177.4-169.50000114.5
465G34.9Very low34.1Very low49 Ų49134.2 Ų134.251%0.50577%0.773SS.*  cis171.3152.6-10.200000113.8
466N39.9Very low33.8Very low161 Ų161132.5 Ų132.586%0.86177%0.766SS**  trans67.8139.4163.2-65-8.2000119.2
467N32.2Very low34Very low112 Ų112134.3 Ų134.360%0.59977%0.771SS**  cis-166.3136-21-156.4-0.4000111.4
468R35.9Very low33.8Very low218 Ų218133.9 Ų133.982%0.82377%0.767SS**  trans57.6154.8151.4-82.7164.3-163.7-169.20.2119
469Q37.8Very low33.8Very low181 Ų181135.9 Ų135.985%0.84677%0.77SS**  cis-131.2167.210.2-64179.62.800112.3
470N30.3Very low34Very low147 Ų147135.1 Ų135.179%0.78676%0.763SS**  trans-99.6168172.3-61.9-44.9000111.2
471L34.7Very low34.2Very low164 Ų164136.9 Ų136.986%0.85976%0.76SS**  -171106123.5-102.1166.1000114.4
472L31.6Very low34.3Very low153 Ų153137.5 Ų137.580%0.80176%0.757SS**  trans25.7163.9152.8-83.985.6000126.2
473P35.8Very low34.4Very low113 Ų113136 Ų13673%0.73475%0.749SS**  trans-134.1179.1-162.745.4-28.4000117.5
474T34.5Very low34.2Very low127 Ų127133.8 Ų133.878%0.77975%0.747SS**  trans-149.8107167.5-30.90000107.3
475T32.9Very low34.2Very low123 Ų123134.1 Ų134.176%0.75574%0.744SS**  43.7138.997.658.60000115.8
476C27.4Very low34Very low100 Ų100136.2 Ų136.268%0.67675%0.75SS**  cis-170.7-179.8-4.148.30000111.1
477L33.4Very low33.8Very low159 Ų159139.8 Ų139.883%0.83275%0.754SS**  trans68.3159.2164.3-59.1165.5000117
478S32.6Very low33.9Very low98 Ų98140.3 Ų140.369%0.68576%0.761SS**  cis-165.7128.4-27.952.80000113.3
479N31.3Very low33.9Very low150 Ų150135.4 Ų135.480%0.80276%0.76SS**  65.4164.2129.1-150.512.1000122.8
480T36.8Very low33.9Very low110 Ų110132.4 Ų132.468%0.67576%0.759SS**  trans77.5149.9173.174.50000118.2
481Q36.9Very low34.3Very low155 Ų155130.2 Ų130.272%0.72476%0.761SS**  cis-165.3137.8-27.2-112.9178.8-39.800111.9
482I35Very low34.4Very low141 Ų141126.7 Ų126.772%0.72376%0.756SS**  49.9144.6125.3-66.6179.4000121
483P39.2Very low34.6Very low100 Ų100125.6 Ų125.665%0.64976%0.755SS**  cis-150.6-154.3-3046-23.5000115.2
484C29.9Very low34.5Very low105 Ų105127.2 Ų127.271%0.70976%0.755SS**  trans62.8159.7153.274.70000120.2
485L34.5Very low34.7Very low151 Ų151125.9 Ų125.979%0.79175%0.748SS**  cis-134.8131.415.6-71.1161.5000109.2
486S30.8Very low34.8Very low93 Ų93125.6 Ų125.665%0.6575%0.747SS**  73.111868.378.40000117.6
487Y35.3Very low35Very low236 Ų236128.8 Ų128.893%0.92576%0.756SS**  trans-152.6153.2152.9-121.7-83.1000110.8
488T34.9Very low35Very low122 Ų122128.5 Ų128.575%0.74876%0.755SS**  trans-142.4158-158.351.60000115.2
489S36.2Very low35.2Very low116 Ų116130 Ų13081%0.81176%0.762SS**  trans168.2142.2154-780000109.8
490S38.6Very low35.3Very low117 Ų117125.7 Ų125.782%0.81875%0.753SS**  cis-157.9175.2-10.7-89.30000110.9
491A38.2Very low35.3Very low101 Ų101127 Ų12784%0.83576%0.761SS**  trans-74.4-178-166.700000115.8
492A36.5Very low35.2Very low90 Ų90127.1 Ų127.174%0.74477%0.766SS**  cis-162.9155.22400000117.3
493V35.8Very low35.1Very low130 Ų130124.4 Ų124.479%0.78877%0.772SS**  trans49.5130142.2178.30000120.8
494M32.9Very low34.9Very low147 Ų147123.8 Ų123.872%0.72478%0.784SS**  cis97.5157.718.9-62.6-79.1158.700116.2
495P40.5Very low35.2Very low99 Ų99122.5 Ų122.564%0.64379%0.789SS**  -148.4-173.2-6245.3-27.3000117.1
496T34.2Very low35.5Very low118 Ų118122.9 Ų122.972%0.72479%0.792SS**  trans73.2129.5143.5-570000122.4
497L31.7Very low35.8Very low166 Ų166124.5 Ų124.587%0.86980%0.8SS**  -174.8151.6117.3-97.1170.3000113.5
498L33.4Very low35.7Very low154 Ų154121.5 Ų121.581%0.80680%0.799SS**  trans-156.2144.2-177.6-112.3170.1000109.8
499P36.9Very low35.8Very low129 Ų129123.1 Ų123.184%0.83880%0.802SS**  -147.8178.7115.436.6-19.4000112.8
500G33.5Very low35.8Very low59 Ų59125.8 Ų125.861%0.60881%0.808SS**  cis165.6179.5-400000111.7
501V37.1Very low35.7Very low139 Ų139124.8 Ų124.884%0.84281%0.806SS**  trans63.5154.6170.8-49.40000119.5
502N33.1Very low35.7Very low157 Ų157127.2 Ų127.284%0.8481%0.805SS**  cis-163.2149.6-45.5-104.8-11.8000111.3
503G34.6Very low35.6Very low83 Ų83133.4 Ų133.486%0.85681%0.81SS**  trans79155.9167.600000116.4
504G33.4Very low35.7Very low87 Ų87133.1 Ų133.190%0.89781%0.814SS**  cis154.9115.2-10.300000112.7
505G37.6Very low36.2Very low79 Ų79133.7 Ų133.781%0.81482%0.818SS**  trans166.5107.3177.400000117.2
506N40.2Very low36.2Very low159 Ų159138.9 Ų138.985%0.8583%0.825SS**  trans-19.8148.5170.7-55.6-22.8000121.4
507P37.3Very low36.5Very low126 Ų126139.3 Ų139.382%0.81882%0.822SS**  trans-98.4113.3-18036.3-31.7000115.3
508L34.2Very low37.1Very low174 Ų174137.8 Ų137.891%0.91182%0.815SS**  trans-148.472.9169.1-82.7179.7000112.5
509L36.3Very low37.5Very low155 Ų155137 Ų13781%0.81281%0.811SS**  trans-144.51.3178.1-104.1176.2000117.9
510N35.5Very low37.6Very low173 Ų173138.2 Ų138.293%0.92581%0.81SS**SBendtrans-101.830.7-174.6-78.3-2000114.8
511A37.2Very low37.6Very low95 Ų95144.6 Ų144.679%0.78582%0.824SS**SBendtrans-122.98-170.400000115.9
512L37.6Very low37.9Very low153 Ų153142.1 Ų142.180%0.80182%0.818SS**  trans-125.415.5-172.9-76.6172.5000115.9
513Y33.9Very low38.1Very low220 Ų220141 Ų14186%0.86382%0.819SS**  trans-107.871.2176.6-78.9-80.2000112.6
514S38Very low37.9Very low123 Ų123145 Ų14586%0.8682%0.82SS**  trans-159.763.2170.5-78.70000111.8
515I43.1Very low38.2Very low159 Ų159147.8 Ų147.882%0.81582%0.819SS**  trans-114.3137.4166.9-63.7178.9000107.6
516R41.3Very low38.1Very low208 Ų208148.2 Ų148.279%0.78582%0.815SS**  trans-83.5150.3178.2-77.3-76.6177.5147.4-2.3110.4D518R516-D518 VanDerWaalsContact C-N 3.25Å; R516-D518 PolarHBondContact O-N 2.79Å; R516-D518 VanDerWaalsContact O-N 3.12Å
517L41.3Very low38.4Very low127 Ų127146.2 Ų146.267%0.66581%0.811SS**THydrogen-bonded Turntrans-92.347.1-167-154.979.1000112.3
518D42.8Very low38.3Very low134 Ų134146.3 Ų146.372%0.71782%0.815SS**THydrogen-bonded Turntrans-123.8-17.7-169.5-62.9-79000114R516R516-D518 VanDerWaalsContact C-N 3.25Å; R516-D518 PolarHBondContact O-N 2.79Å; R516-D518 VanDerWaalsContact O-N 3.12Å
519D42.4Very low38.2Very low138 Ų138144 Ų14474%0.73881%0.808SS**  trans-106.84.1-167-66.5-59.1000116.8Q521D519-Q521 PolarHBondContact O-N 2.95Å
520L39.5Very low38.2Very low154 Ų154144.4 Ų144.481%0.80681%0.809SS**  trans-84.365.8-169.4-78.6170.9000115.1
521Q34.2Very low38Very low193 Ų193143.2 Ų143.290%0.90280%0.802SS**SBendtrans-151.333.9171.9-153.484.960.600115.4D519D519-Q521 PolarHBondContact O-N 2.95Å
522A41.9Very low38Very low87 Ų87144.1 Ų144.172%0.71980%0.8SS**SBendtrans-148.5151.5174.500000113.8
523P37.8Very low37.7Very low133 Ų133140.9 Ų140.986%0.86480%0.796SS**  trans-84.8160-179.634.3-35.5000114.3
524L30.9Very low37.6Very low167 Ų167136 Ų13687%0.87479%0.788SS**  trans-109.7148.7-172.3-69.1166.8000114
525V39.2Very low37.2Very low146 Ų146141 Ų14189%0.88579%0.79SS**  trans-138.8147157.6-177.60000108
526A36.6Very low36.6Very low88 Ų88137 Ų13773%0.72779%0.788SS**  trans-141.4-155.3-168.200000113.1
527P45.2Very low36.1Very low118 Ų118132.6 Ų132.677%0.76679%0.789SS**  -128.7-174.2-103.641.2-23.9000114.6
528S36.5Very low35.5Very low127 Ų127133.9 Ų133.989%0.88880%0.796SS**  trans-168.8158148.5-88.10000115.6
529T32.1Very low35Very low127 Ų127134.2 Ų134.278%0.77980%0.803SS**  trans-97.8164-169460000116.1
530I34.7Very low34.5Very low162 Ų162131 Ų13183%0.83180%0.802SS**  176.3156.2126.9-90.4155.5000112.7
531L32.6Very low34.3Very low149 Ų149131.4 Ų131.478%0.7881%0.805SS**  trans-144.8-179.2176.8-77.6174.5000108.2
532P35.6Very low34.8Very low114 Ų114127.7 Ų127.774%0.7480%0.798SS**  cis-142.4-161.98.344-23.3000116.4
533A32.7Very low34.2Very low85 Ų85130.9 Ų130.970%0.70280%0.797SS**  trans76.5151.4150.200000120.2
534T30.9Very low34.1Very low116 Ų116136.9 Ų136.971%0.71280%0.803SS**  cis-169.1162.9-12.125.30000112.6
535Y30.6Very low34.3Very low230 Ų230134.2 Ų134.290%0.90279%0.794SS**  trans74.8145.8154.5-74.4-65000123
536G30.6Very low34Very low75 Ų75130.9 Ų130.977%0.77378%0.782SS**  trans90.8121.2165.600000115.5
537S30.7Very low34.1Very low114 Ų114134.9 Ų134.980%0.79779%0.785SS**  cis110.4136.66.7-161.60000115.6
538L29.3Very low33.8Very low154 Ų154135.3 Ų135.381%0.80679%0.786SS**  trans87.7132.3160.4-118.575.3000122.2
539V30.7Very low33.6Very low142 Ų142133 Ų13386%0.86178%0.775SS**  trans69.7132.4156.3-167.20000120.4
540G32Very low33.7Very low70 Ų70135 Ų13572%0.72278%0.78SS**  trans154.964.5154.400000120.3
541D35.8Very low33.6Very low162 Ų162131.3 Ų131.387%0.86677%0.773SS**  trans-76.7162.3155.6-56.3-71.2000109.6
542P43.5Very low33.7Very low116 Ų116128.8 Ų128.875%0.75377%0.774SS**  cis-125165.341.116.510.2000114.1
543E30.7Very low33.7Very low153 Ų153128.9 Ų128.972%0.71578%0.777SS**  66.5117.857.5-169-179.9-153.800115.7T545E543-T545 HydrophobicContact CG-CG2 4.44Å
544W36Very low33.9Very low259 Ų259129.1 Ų129.198%0.98178%0.779SS**  trans-135.4121.2151.5-99.1-2.1000110.9
545T33.6Very low34.2Very low112 Ų112127.7 Ų127.769%0.68778%0.779SS**  trans-75.2-177.6163.855.20000110E543E543-T545 HydrophobicContact CG-CG2 4.44Å
546A34.1Very low34.6Very low76 Ų76125.1 Ų125.163%0.62878%0.775SS**  cis-139.2-157.73.600000108.1
547E38.4Very low35Very low172 Ų172127 Ų12780%0.80478%0.776SS**  cis-158.7127.311.8-137.3150.8-131.200105.4
548T37.6Very low35.3Very low126 Ų126126 Ų12677%0.77378%0.776SS**  44.9142.482.647.30000116.7
549A32.5Very low35.5Very low79 Ų79122 Ų12265%0.65377%0.771SS**  cis-173.5-158.1-10.300000110.6
550L34.7Very low35.6Very low170 Ų170123.3 Ų123.389%0.8977%0.772SS**  trans90.1150.9155.2-54.2168000118.9
551A32Very low35.7Very low83 Ų83126.4 Ų126.469%0.68678%0.777SS**  cis-175.6169.3-30.500000111.1
552A36.1Very low35.6Very low96 Ų96124.9 Ų124.979%0.79377%0.769SS**  trans69.5153.9164.700000116.4
553S35Very low35.5Very low116 Ų116124.5 Ų124.581%0.81177%0.766SS**  cis-169.4168.9-7.235.20000108.5
554A36.9Very low35.5Very low91 Ų91122.7 Ų122.775%0.75277%0.765SS**  cis-171.5178.2-28.300000108.8
555A37.1Very low35.3Very low86 Ų86117.6 Ų117.671%0.71176%0.756SS**  trans69.7150169.100000117.8
556Q39.5Very low35.3Very low176 Ų176120.8 Ų120.882%0.82276%0.763SS**  cis-159.5138-7.3-119.6170.971.700111.6
557S38.3Very low35Very low113 Ų113123.3 Ų123.379%0.7977%0.77SS**  trans45.3161.1145.880.70000122.3
558A38Very low34.7Very low95 Ų95122.6 Ų122.679%0.78577%0.772SS**  cis-153.6142.5200000113.8
559G33Very low34.4Very low68 Ų68122.4 Ų122.470%0.70177%0.766SS**  trans73.8160.7155.500000119.4
560L33.4Very low34.4Very low171 Ų171124.6 Ų124.690%0.89577%0.767SS**  cis-169144.3-5.3-123.783.4000104.7
561V33.7Very low34.6Very low134 Ų134125.4 Ų125.481%0.81277%0.766SS**  cis-148.1170.2-0.5-150.20000108.5
562D34.4Very low34.6Very low130 Ų130128 Ų12870%0.69577%0.773SS**  trans-107.1-155.7166.9-124.8-37.2000109.7V564D562-V564 WeakPolarHBondContact OD1-CG2 3.32Å
563P40.1Very low34.2Very low108 Ų108127 Ų12770%0.70177%0.765SS**  cis-123.6178.5-2.545.1-29.7000113.1
564V32.4Very low34.1Very low115 Ų115131.9 Ų131.970%0.69777%0.772SS**  cis82.9135.921.8-178.30000115.7D562D562-V564 WeakPolarHBondContact OD1-CG2 3.32Å
565I31.7Very low33.7Very low152 Ų152130.5 Ų130.578%0.77977%0.766SS**  trans138.2136.8168.4-80.7161000109.9
566Q32.6Very low33.5Very low180 Ų180134.5 Ų134.584%0.84178%0.775SS**  cis-154.7179.4-33.8-140.4-179-3.400108.6
567V27.4Very low33.3Very low128 Ų128132 Ų13278%0.77677%0.771SS**  trans-102.8146.2177.81760000110.1
568N33Very low32.9Very low158 Ų158132.7 Ų132.785%0.84577%0.773SS**  trans-139161.6146.5-160.211.3000110.4
569N30.3Very low32.7Very low122 Ų122131.7 Ų131.765%0.65277%0.772SS**  trans-144.5177.9-167.4-164.319.6000111
570N33.6Very low32.7Very low125 Ų125138.2 Ų138.267%0.66878%0.784SS**  trans94.5149.3160.7-50.1-27.7000119.3
571Q37.8Very low32.5Very low186 Ų186135.4 Ų135.487%0.86978%0.779SS**  trans73.4140.7162.9-64.1178.219.300119.8
572V32.2Very low32.5Very low137 Ų137136.9 Ų136.983%0.8378%0.781SS**  cis-158.3168.1-40.3112.50000109.1
573A28.6Very low32.5Very low75 Ų75136.6 Ų136.662%0.6279%0.786SS**  trans-46.2152-177.300000117.5
574F32.4Very low32.2Very low219 Ų219134.8 Ų134.896%0.96179%0.787SS**  -152.7159.9115.4-90.1-69.8000108.8
575G29.3Very low32.3Very low62 Ų62135 Ų13564%0.63979%0.788SS**  trans-154.4177.6173.800000110.2
576L31.2Very low32.4Very low170 Ų170134.8 Ų134.889%0.8979%0.786SS**  trans-176.5149.6160.2-102.5161.2000112.4
577V35.4Very low32.4Very low123 Ų123134.4 Ų134.475%0.74578%0.784SS**  trans51.8117.6158.1-174.30000120.5
578P31.4Very low32.6Very low128 Ų128135.1 Ų135.183%0.83179%0.789SS**  trans-104.8145.4152.136.4-27.9000112.5
579G33Very low32.6Very low74 Ų74132 Ų13276%0.76378%0.784SS**  trans155.2118.4159.800000117
580Q33.6Very low32.6Very low205 Ų205133 Ų13396%0.95879%0.789SS**  trans-171.3159.1136.9-106.5175.519.900110.3
581S28.9Very low32.6Very low113 Ų113132.6 Ų132.679%0.7980%0.796SS**  trans-143134.9-171.751.80000111.9
582I33.5Very low32.4Very low164 Ų164128 Ų12884%0.84179%0.79SS**  trans-142131.6170-56.7-177.3000109.1
583P33.2Very low32.4Very low125 Ų125127.1 Ų127.181%0.81279%0.787SS**  trans-105.3169-17839.8-35.1000114.8
584G34.7Very low32.8Very low69 Ų69130 Ų13071%0.71180%0.797SS**  trans167.392171.300000110
585T33.9Very low32.9Very low119 Ų119127.3 Ų127.373%0.7379%0.787SS**  66.5107.868.3-49.30000112.8
586M33.9Very low33.1Very low149 Ų149130.5 Ų130.573%0.73479%0.794SS**  -173.4126.5124.4-91-38.1165.600114.1
587H32.5Very low33.5Very low172 Ų172129.3 Ų129.380%0.79679%0.788SS**  trans63.4138.5154.5-61.4-58.3000123.8
588T31.6Very low33.8Very low143 Ų143130.7 Ų130.788%0.87779%0.791SS**  trans-130.9147.4-169.9-590000110.1
589A32.9Very low34.2Very low91 Ų91127.5 Ų127.575%0.75278%0.782SS**  trans-149.3112.8159.200000113.8
590L31.4Very low34.7Very low144 Ų144132.6 Ų132.675%0.75479%0.785SS**  trans50.896.4145-59.1168.7000120
591S32.2Very low36.1Very low117 Ų117131.5 Ų131.582%0.81878%0.777SS**  163128.7104.2-71.50000113.8
592A34.4Very low37.6Very low88 Ų88133.3 Ų133.373%0.72778%0.775SS**  trans48.5103.2162.800000118.6V594A592-V594 PolarHBondContact O-N 3.34Å; A592-V594 VanDerWaalsContact O-N 3.1Å
593P33.1Very low39.9Very low120 Ų120129.8 Ų129.878%0.77976%0.758SS**  trans-74.9102.4176.231.3-33.8000112E595P593-E595 VanDerWaalsContact C-N 3.33Å; P593-E595 HydrophobicContact CB-CG 4.28Å; P593-E595 PolarHBondContact O-N 3.22Å
594V37.2Very low42.4Very low136 Ų136126.4 Ų126.482%0.82474%0.737SS**  trans-81.386.4156.4179.70000107.2A592 T596A592-V594 PolarHBondContact O-N 3.34Å; A592-V594 VanDerWaalsContact O-N 3.1Å; V594-T596 PolarHBondContact O-N 2.6Å
595E34Very low44.6Very low161 Ų161129.7 Ų129.775%0.75273%0.732SS**  trans-61.9119.6-178.4-68.9-161.4143.700111.6P593 L597P593-E595 VanDerWaalsContact C-N 3.33Å; P593-E595 HydrophobicContact CB-CG 4.28Å; P593-E595 PolarHBondContact O-N 3.22Å; E595-L597 VanDerWaalsContact C-N 3.32Å; E595-L597 PolarHBondContact O-N 3.39Å
596T33Very low47.1Very low129 Ų129129.8 Ų129.879%0.79172%0.724SS**  trans-75.881.9177.748.20000110.5V594 N598V594-T596 PolarHBondContact O-N 2.6Å; T596-N598 PolarHBondContact O-N 3.15Å
597L39.3Very low49.6Very low145 Ų145127.4 Ų127.476%0.75971%0.711SS**  trans-64.1102171.5-83.1172.1000111.1E595E595-L597 VanDerWaalsContact C-N 3.32Å; E595-L597 PolarHBondContact O-N 3.39Å
598N42.6Very low52.4Low152 Ų152124.5 Ų124.581%0.81370%0.697SS**  trans-57.9151.9162.4-83.6-28000111.3T596T596-N598 PolarHBondContact O-N 3.15Å
599G40.5Very low55Low62 Ų62122.4 Ų122.464%0.63967%0.673SS**SBendtrans61.386.6150.200000118.2K601G599-K601 VanDerWaalsContact C-N 3.26Å; G599-K601 PolarHBondContact O-N 2.68Å
600H43Very low57.7Low180 Ų180127.3 Ų127.383%0.83367%0.672SS**  trans53.219142.2-72.8-85.8000120.2M602H600-M602 PolarHBondContact O-N 3.16Å
601K62.9Low60.5Low182 Ų182124.5 Ų124.579%0.79166%0.657SS**  trans-62.6109.8166.5-151171.9-170.7-1790108.5G599 L603G599-K601 VanDerWaalsContact C-N 3.26Å; G599-K601 PolarHBondContact O-N 2.68Å; K601-L603 PolarHBondContact O-N 3.43Å
602M60.4Low63.3Low151 Ų151123.4 Ų123.474%0.74464%0.638SS**PPolyproline II helixtrans-62.1125173.5-73.1-65.5109.700108.1H600 S604H600-M602 PolarHBondContact O-N 3.16Å; M602-S604 PolarHBondContact O-N 3.04Å
603L80.4Confident65.8Low90 Ų90123.6 Ų123.647%0.47163%0.625SS.*PPolyproline II helixtrans-56.2134.8171.4-66.5166.8000108.5K601 E607 F608 L611K601-L603 PolarHBondContact O-N 3.43Å; L603-E607 HydrophobicContact CB-CB 4.1Å; L603-E607 HydrophobicContact CD2-CB 3.95Å; L603-F608 HydrophobicContact CB-CB 4.31Å; L603-L611 HydrophobicContact CD1-CD2 3.8Å
604S85.9Confident68.6Low55 Ų55124.2 Ų124.239%0.38562%0.617SS.*PPolyproline II helixtrans-57.3160.1167.463.60000110.4M602 E606 E607 F608M602-S604 PolarHBondContact O-N 3.04Å; S604-E606 PolarHBondContact O-N 2.69Å; S604-E607 VanDerWaalsContact CB-OE2 3.24Å; S604-E607 WeakPolarHBondContact CB-OE2 2.98Å; S604-E607 PolarHBondContact N-OE2 3.21Å; S604-E607 PolarHBondContact O-N 3.29Å; S604-E607 VanDerWaalsContact O-N 3.17Å; S604-E607 WeakPolarHBondContact OG-CB 3.47Å; S604-E607 VanDerWaalsContact OG-CD 3.28Å; S604-E607 VanDerWaalsContact OG-CG 3.23Å; S604-E607 WeakPolarHBondContact OG-CG 3.39Å; S604-E607 PolarHBondContact OG-N 2.86Å; S604-E607 PolarHBondContact OG-OE2 3.4Å; S604-F608 PolarHBondContact O-N 3.04Å
605K81.6Confident71Confident137 Ų137121.6 Ų121.660%0.59660%0.601SS**Hα-helixtrans-50.7-49.1177.4-172.7-175.4173.1-162.40110.4F608 Y609K605-F608 PolarHBondContact O-N 3.02Å; K605-Y609 HydrophobicContact CG-CD2 3.92Å; K605-Y609 HydrophobicContact CG-CE2 3.92Å; K605-Y609 VanDerWaalsContact O-CD2 3.28Å; K605-Y609 WeakPolarHBondContact O-CD2 3.45Å; K605-Y609 PolarHBondContact O-N 3.3Å
606E86.1Confident73.4Confident122 Ų122117.7 Ų117.757%0.5759%0.585SS**Hα-helixtrans-59.1-48.6176.3-10439.3-116.300113.8S604 F608 Y609 R610S604-E606 PolarHBondContact O-N 2.69Å; E606-F608 VanDerWaalsContact C-N 3.31Å; E606-F608 PolarHBondContact O-N 3.08Å; E606-Y609 PolarHBondContact O-N 2.94Å; E606-R610 WeakPolarHBondContact O-CB 3.42Å; E606-R610 WeakPolarHBondContact O-CG 3.43Å; E606-R610 PolarHBondContact O-N 3.14Å
607E87.5Confident75.9Confident99 Ų99115.9 Ų115.946%0.46357%0.568SS.*Hα-helixtrans-62.9-39.2177.5-69.9163.9119.900111.7L603 S604 R610 L611L603-E607 HydrophobicContact CB-CB 4.1Å; L603-E607 HydrophobicContact CD2-CB 3.95Å; S604-E607 VanDerWaalsContact CB-OE2 3.24Å; S604-E607 WeakPolarHBondContact CB-OE2 2.98Å; S604-E607 PolarHBondContact N-OE2 3.21Å; S604-E607 PolarHBondContact O-N 3.29Å; S604-E607 VanDerWaalsContact O-N 3.17Å; S604-E607 WeakPolarHBondContact OG-CB 3.47Å; S604-E607 VanDerWaalsContact OG-CD 3.28Å; S604-E607 VanDerWaalsContact OG-CG 3.23Å; S604-E607 WeakPolarHBondContact OG-CG 3.39Å; S604-E607 PolarHBondContact OG-N 2.86Å; S604-E607 PolarHBondContact OG-OE2 3.4Å; E607-R610 PolarHBondContact O-N 2.89Å; E607-L611 VanDerWaalsContact O-CB 3.24Å; E607-L611 WeakPolarHBondContact O-CB 3.46Å; E607-L611 PolarHBondContact O-N 3.06Å
608F90.3Very high77.9Confident111 Ų111110.9 Ų110.949%0.48755%0.545SS..Hα-helixtrans-64.1-41.6174.5179-96.1000112.1L603 S604 K605 E606 K612L603-F608 HydrophobicContact CB-CB 4.31Å; S604-F608 PolarHBondContact O-N 3.04Å; K605-F608 PolarHBondContact O-N 3.02Å; E606-F608 VanDerWaalsContact C-N 3.31Å; E606-F608 PolarHBondContact O-N 3.08Å; F608-K612 HydrophobicContact CE1-CD 4.36Å; F608-K612 WeakPolarHBondContact O-CB 3.4Å; F608-K612 PolarHBondContact O-N 3.01Å
609Y86.4Confident79.7Confident98 Ų98105.8 Ų105.838%0.38452%0.524SS..Hα-helixtrans-67.5-42.7175.5-89.4-80.9000112.4K605 E606 K612 M613K605-Y609 HydrophobicContact CG-CD2 3.92Å; K605-Y609 HydrophobicContact CG-CE2 3.92Å; K605-Y609 VanDerWaalsContact O-CD2 3.28Å; K605-Y609 WeakPolarHBondContact O-CD2 3.45Å; K605-Y609 PolarHBondContact O-N 3.3Å; E606-Y609 PolarHBondContact O-N 2.94Å; Y609-K612 HydrophobicContact CD1-CD 4.37Å; Y609-K612 PolarHBondContact O-N 3.28Å; Y609-M613 WeakPolarHBondContact O-CB 3.37Å; Y609-M613 VanDerWaalsContact O-CG 3.32Å; Y609-M613 WeakPolarHBondContact O-CG 3.47Å; Y609-M613 PolarHBondContact O-N 3.42Å
610R90.4Very high81.4Confident195 Ų195109.4 Ų109.474%0.73652%0.518SS*.Hα-helixtrans-59.5-49.8174.4-71.3177.973.7179.83.5111.1E606 E607 K612 M613 E614E606-R610 WeakPolarHBondContact O-CB 3.42Å; E606-R610 WeakPolarHBondContact O-CG 3.43Å; E606-R610 PolarHBondContact O-N 3.14Å; E607-R610 PolarHBondContact O-N 2.89Å; R610-K612 PolarHBondContact O-N 2.88Å; R610-M613 PolarHBondContact O-N 3.5Å; R610-E614 WeakPolarHBondContact O-CB 3.4Å; R610-E614 PolarHBondContact O-N 3.34Å
611L89.4Confident82.6Confident84 Ų84109.5 Ų109.544%0.4451%0.511SS..Hα-helixtrans-61.7-42.2177.1-174.168.4000112L603 E607 M613 E614 V615L603-L611 HydrophobicContact CD1-CD2 3.8Å; E607-L611 VanDerWaalsContact O-CB 3.24Å; E607-L611 WeakPolarHBondContact O-CB 3.46Å; E607-L611 PolarHBondContact O-N 3.06Å; L611-M613 PolarHBondContact O-N 3.27Å; L611-E614 PolarHBondContact O-N 3.12Å; L611-V615 WeakPolarHBondContact O-CB 3.37Å; L611-V615 VanDerWaalsContact O-CG2 3.27Å; L611-V615 WeakPolarHBondContact O-CG2 3.39Å; L611-V615 PolarHBondContact O-N 2.79Å
612K90.8Very high82.8Confident95 Ų95108.5 Ų108.541%0.41350%0.502SS..Hα-helixtrans-59.9-44.1174.7177.1-172173-163.60111.4F608 Y609 R610 V615 L616F608-K612 HydrophobicContact CE1-CD 4.36Å; F608-K612 WeakPolarHBondContact O-CB 3.4Å; F608-K612 PolarHBondContact O-N 3.01Å; Y609-K612 HydrophobicContact CD1-CD 4.37Å; Y609-K612 PolarHBondContact O-N 3.28Å; R610-K612 PolarHBondContact O-N 2.88Å; K612-V615 PolarHBondContact O-N 3.34Å; K612-L616 HydrophobicContact CG-CD1 4.25Å; K612-L616 WeakPolarHBondContact O-CB 3.42Å; K612-L616 VanDerWaalsContact O-CG 3.28Å; K612-L616 WeakPolarHBondContact O-CG 3.3Å; K612-L616 PolarHBondContact O-N 3.3Å
613M88Confident82.8Confident92 Ų92107.7 Ų107.745%0.45350%0.496SS..Hα-helixtrans-70.1-36.5178.8-71.9-63.7-85.400112.5Y609 R610 L611 L616 H617Y609-M613 WeakPolarHBondContact O-CB 3.37Å; Y609-M613 VanDerWaalsContact O-CG 3.32Å; Y609-M613 WeakPolarHBondContact O-CG 3.47Å; Y609-M613 PolarHBondContact O-N 3.42Å; R610-M613 PolarHBondContact O-N 3.5Å; L611-M613 PolarHBondContact O-N 3.27Å; M613-L616 PolarHBondContact O-N 3.06Å; M613-L616 HydrophobicContact SD-CD1 4.31Å; M613-H617 WeakPolarHBondContact O-CB 3.29Å; M613-H617 PolarHBondContact O-N 3.32Å; M613-H617 PolarHBondContact O-ND1 3.41Å; M613-H617 VanDerWaalsContact O-ND1 3.14Å
614E90.2Very high81.6Confident132 Ų132112.7 Ų112.762%0.61751%0.509SS*.Hα-helixtrans-67.2-41.9173-172.7178.3-169.100112.2R610 L611 L616 H617 S618R610-E614 WeakPolarHBondContact O-CB 3.4Å; R610-E614 PolarHBondContact O-N 3.34Å; L611-E614 PolarHBondContact O-N 3.12Å; E614-L616 VanDerWaalsContact C-N 3.34Å; E614-L616 PolarHBondContact O-N 2.9Å; E614-H617 PolarHBondContact O-N 3.36Å; E614-S618 WeakPolarHBondContact O-CB 3.3Å; E614-S618 PolarHBondContact O-N 3.05Å; E614-S618 PolarHBondContact O-OG 3.1Å; E614-S618 VanDerWaalsContact O-OG 3.09Å
615V88.6Confident80.2Confident81 Ų81116.3 Ų116.349%0.49152%0.52SS..Hα-helixtrans-61.5-42172.7169.20000110.8L611 K612 S618 A619L611-V615 WeakPolarHBondContact O-CB 3.37Å; L611-V615 VanDerWaalsContact O-CG2 3.27Å; L611-V615 WeakPolarHBondContact O-CG2 3.39Å; L611-V615 PolarHBondContact O-N 2.79Å; K612-V615 PolarHBondContact O-N 3.34Å; V615-S618 PolarHBondContact O-OG 3.36Å; V615-S618 VanDerWaalsContact O-OG 3.09Å; V615-A619 WeakPolarHBondContact O-CB 3.45Å; V615-A619 PolarHBondContact O-N 2.77Å
616L84.3Confident78.7Confident80 Ų80118.2 Ų118.242%0.41952%0.523SS..Hα-helixtrans-68.2-34.7175.6-73.4170000113.2K612 M613 E614 R620K612-L616 HydrophobicContact CG-CD1 4.25Å; K612-L616 WeakPolarHBondContact O-CB 3.42Å; K612-L616 VanDerWaalsContact O-CG 3.28Å; K612-L616 WeakPolarHBondContact O-CG 3.3Å; K612-L616 PolarHBondContact O-N 3.3Å; M613-L616 PolarHBondContact O-N 3.06Å; M613-L616 HydrophobicContact SD-CD1 4.31Å; E614-L616 VanDerWaalsContact C-N 3.34Å; E614-L616 PolarHBondContact O-N 2.9Å; L616-R620 WeakPolarHBondContact O-CB 3.21Å; L616-R620 WeakPolarHBondContact O-CG 3.32Å; L616-R620 PolarHBondContact O-N 2.99Å; L616-R620 PolarHBondContact O-NE 3Å
617H84.5Confident76.9Confident91 Ų91116.9 Ų116.942%0.42152%0.523SS..Hα-helixtrans-73.6-44174.7-80.9124.4000112.4M613 E614 A619 R620 R621M613-H617 WeakPolarHBondContact O-CB 3.29Å; M613-H617 PolarHBondContact O-N 3.32Å; M613-H617 PolarHBondContact O-ND1 3.41Å; M613-H617 VanDerWaalsContact O-ND1 3.14Å; E614-H617 PolarHBondContact O-N 3.36Å; H617-A619 VanDerWaalsContact C-N 3.28Å; H617-A619 PolarHBondContact O-N 2.94Å; H617-R620 PolarHBondContact NE2-NH2 2.84Å; H617-R620 PolarHBondContact O-N 2.81Å; H617-R621 WeakPolarHBondContact O-CG 3.46Å; H617-R621 PolarHBondContact O-N 2.8Å
618S83.3Confident74.9Confident40 Ų40120.2 Ų120.228%0.2854%0.539SS..Hα-helixtrans-66.1-30.617569.60000112.1E614 V615 R622E614-S618 WeakPolarHBondContact O-CB 3.3Å; E614-S618 PolarHBondContact O-N 3.05Å; E614-S618 PolarHBondContact O-OG 3.1Å; E614-S618 VanDerWaalsContact O-OG 3.09Å; V615-S618 PolarHBondContact O-OG 3.36Å; V615-S618 VanDerWaalsContact O-OG 3.09Å; S618-R622 VanDerWaalsContact O-CB 3.28Å; S618-R622 WeakPolarHBondContact O-CB 3.42Å; S618-R622 VanDerWaalsContact O-CG 3.26Å; S618-R622 WeakPolarHBondContact O-CG 3.21Å; S618-R622 PolarHBondContact O-N 2.88Å; S618-R622 PolarHBondContact O-NE 3.18Å; S618-R622 PolarHBondContact OG-NH2 3.04Å
619A79.3Confident72.8Confident44 Ų44119.2 Ų119.236%0.36455%0.545SS..Hα-helixtrans-67-47.8169.500000111.5V615 H617 R621 R622 H623V615-A619 WeakPolarHBondContact O-CB 3.45Å; V615-A619 PolarHBondContact O-N 2.77Å; H617-A619 VanDerWaalsContact C-N 3.28Å; H617-A619 PolarHBondContact O-N 2.94Å; A619-R621 PolarHBondContact O-N 2.71Å; A619-R622 PolarHBondContact O-N 3.39Å; A619-H623 WeakPolarHBondContact O-CB 3.18Å; A619-H623 PolarHBondContact O-N 3.14Å
620R75.2Confident70.7Confident138 Ų138124.1 Ų124.152%0.52156%0.563SS.*Hα-helixtrans-61.6-42.1176.3-80.2-176.1-82.9-177.4-2.8112.8L616 H617 H623 R624L616-R620 WeakPolarHBondContact O-CB 3.21Å; L616-R620 WeakPolarHBondContact O-CG 3.32Å; L616-R620 PolarHBondContact O-N 2.99Å; L616-R620 PolarHBondContact O-NE 3Å; H617-R620 PolarHBondContact NE2-NH2 2.84Å; H617-R620 PolarHBondContact O-N 2.81Å; R620-H623 PolarHBondContact O-N 3.27Å; R620-R624 PolarHBondContact O-N 2.97Å
621R70.2Confident68.2Low183 Ų183119.8 Ų119.869%0.69156%0.563SS**Hα-helixtrans-60.9-52.1172.7-70.3-173.3-170.3-151.25.4111H617 A619 H623 R624 H625H617-R621 WeakPolarHBondContact O-CG 3.46Å; H617-R621 PolarHBondContact O-N 2.8Å; A619-R621 PolarHBondContact O-N 2.71Å; R621-H623 VanDerWaalsContact C-N 3.26Å; R621-H623 PolarHBondContact O-N 3.36Å; R621-R624 PolarHBondContact O-N 3.25Å; R621-H625 PolarHBondContact O-CD2 3.13Å; R621-H625 PolarHBondContact O-N 2.89Å
622R67.1Low65.8Low160 Ų160122 Ų12260%0.60458%0.582SS**Hα-helixtrans-56.4-38.7176.4-79.4177.7-76.3179.8-7.7112.5S618 A619 R626S618-R622 VanDerWaalsContact O-CB 3.28Å; S618-R622 WeakPolarHBondContact O-CB 3.42Å; S618-R622 VanDerWaalsContact O-CG 3.26Å; S618-R622 WeakPolarHBondContact O-CG 3.21Å; S618-R622 PolarHBondContact O-N 2.88Å; S618-R622 PolarHBondContact O-NE 3.18Å; S618-R622 PolarHBondContact OG-NH2 3.04Å; A619-R622 PolarHBondContact O-N 3.39Å; R622-R626 VanDerWaalsContact O-CB 3.31Å; R622-R626 WeakPolarHBondContact O-CB 3.14Å; R622-R626 PolarHBondContact O-N 2.95Å
623H60.2Low63.2Low134 Ų134121.2 Ų121.262%0.6260%0.601SS**Hα-helixtrans-69.6-40.8178.3-151.2-47.8000112.6A619 R620 R621 R626 T627A619-H623 WeakPolarHBondContact O-CB 3.18Å; A619-H623 PolarHBondContact O-N 3.14Å; R620-H623 PolarHBondContact O-N 3.27Å; R621-H623 VanDerWaalsContact C-N 3.26Å; R621-H623 PolarHBondContact O-N 3.36Å; H623-R626 PolarHBondContact O-N 3.43Å; H623-T627 PolarHBondContact O-N 2.74Å; H623-T627 VanDerWaalsContact O-N 3.11Å; H623-T627 PolarHBondContact O-OG1 2.86Å; H623-T627 VanDerWaalsContact O-OG1 3.1Å
624R54.9Low60.9Low196 Ų196127.8 Ų127.874%0.7462%0.622SS**Hα-helixtrans-63.3-43.3173.9-77.6-173.8175.5-178.8-1.2112.5R620 R621 T627 H628R620-R624 PolarHBondContact O-N 2.97Å; R621-R624 PolarHBondContact O-N 3.25Å; R624-T627 WeakPolarHBondContact CA-OG1 3.44Å; R624-T627 PolarHBondContact O-N 2.91Å; R624-T627 PolarHBondContact O-OG1 2.87Å; R624-H628 PolarHBondContact O-N 3.02Å
625H55.2Low58.2Low130 Ų130127.7 Ų127.760%0.60263%0.631SS**Hα-helixtrans-63.4-44.1174.9-69.4-63.8000111.2R621 T627 H628 S629R621-H625 PolarHBondContact O-CD2 3.13Å; R621-H625 PolarHBondContact O-N 2.89Å; H625-T627 PolarHBondContact O-N 3.03Å; H625-H628 PolarHBondContact O-N 3.15Å; H625-S629 PolarHBondContact O-N 3.09Å; H625-S629 PolarHBondContact O-OG 3.46Å
626R51.2Low55.8Low177 Ų177133 Ų13367%0.66865%0.65SS**Hα-helixtrans-68.2-18-179.3-151.6177.4-155.9-178.56.2114.3R622 H623R622-R626 VanDerWaalsContact O-CB 3.31Å; R622-R626 WeakPolarHBondContact O-CB 3.14Å; R622-R626 PolarHBondContact O-N 2.95Å; H623-R626 PolarHBondContact O-N 3.43Å
627T47.9Very low53.7Low94 Ų94140.8 Ų140.858%0.57767%0.674SS**Hα-helixtrans-85.7-21.1169.345.40000113.7H623 R624 H625H623-T627 PolarHBondContact O-N 2.74Å; H623-T627 VanDerWaalsContact O-N 3.11Å; H623-T627 PolarHBondContact O-OG1 2.86Å; H623-T627 VanDerWaalsContact O-OG1 3.1Å; R624-T627 WeakPolarHBondContact CA-OG1 3.44Å; R624-T627 PolarHBondContact O-N 2.91Å; R624-T627 PolarHBondContact O-OG1 2.87Å; H625-T627 PolarHBondContact O-N 3.03Å
628H46.1Very low51.3Low170 Ų170140.1 Ų140.179%0.78769%0.691SS**Hα-helixtrans-93.9-29.4173.4-95.8-81.4000113.6R624 H625 R630R624-H628 PolarHBondContact O-N 3.02Å; H625-H628 PolarHBondContact O-N 3.15Å; H628-R630 VanDerWaalsContact C-N 3.28Å; H628-R630 PolarHBondContact O-N 3.11Å
629S46.1Very low49.3Very low90 Ų90145.2 Ų145.263%0.62971%0.71SS**SBendtrans-90.924.8178.766.20000114.2H625H625-S629 PolarHBondContact O-N 3.09Å; H625-S629 PolarHBondContact O-OG 3.46Å
630R41Very low47.3Very low201 Ų201153.1 Ų153.176%0.75873%0.731SS**  trans-130.754.1173.3-82.2-165.3158.8-153-7.9112.8H628H628-R630 VanDerWaalsContact C-N 3.28Å; H628-R630 PolarHBondContact O-N 3.11Å
631S37.8Very low45.8Very low104 Ų104154 Ų15473%0.72775%0.745SS**SBendtrans-116.1142.8151.1-66.60000108.4
632P39.7Very low44.3Very low131 Ų131155.5 Ų155.585%0.85175%0.752SS**  trans-89.8128-153.6-9.428.8000113.4Y634P632-Y634 PolarHBondContact O-N 3.03Å
633G35.9Very low42.9Very low78 Ų78151.8 Ų151.880%0.80476%0.764SS**  trans-86.291.3168.500000111.4
634Y40Very low42.4Very low229 Ų229150.7 Ų150.790%0.89876%0.763SS**  trans-165.168.5166.5-123.7-70.6000113.3P632P632-Y634 PolarHBondContact O-N 3.03Å
635V34.2Very low42.1Very low131 Ų131146.4 Ų146.479%0.79476%0.762SS**  trans-151.4118.3148.9-165.90000110
636H38.6Very low41.8Very low192 Ų192144.3 Ų144.389%0.88976%0.763SS**  trans-152.8142.2157.2-112.635.4000109.2
637R38.5Very low41.7Very low244 Ų244142.5 Ų142.592%0.92176%0.762SS**SBendtrans62.7146.1-158.6-68.6-178167.7176.1-4.3113.9
638G35.9Very low41.8Very low77 Ų77144.1 Ų144.179%0.79476%0.762SS**  trans110.478.1-158.400000109.2
639E40.5Very low42.2Very low146 Ų146145.9 Ų145.968%0.68276%0.762SS**  trans-79.6152.8-175.4-68.8-174.864.100113
640R36.5Very low42.6Very low211 Ų211150.9 Ų150.980%0.79677%0.767SS**  trans33.7100.5146.6-65.4-178.7-100.7-159.7-2.5117
641L43.5Very low43.7Very low156 Ų156143.1 Ų143.182%0.81775%0.75SS**  -170.2146.5127.9-97.8155.9000110.1
642Y40.1Very low44.9Very low215 Ų215145 Ų14584%0.84374%0.742SS**  trans36.2112.6172-74.7-90.8000120.3
643G37.3Very low46Very low82 Ų82145.1 Ų145.185%0.84573%0.731SS**  trans-100.8120.1162.800000112
644D48.6Very low47.6Very low111 Ų111150.5 Ų150.559%0.59473%0.727SS**  trans-145-26.2172.5-158.9-6.3000112.9S646 H647D644-S646 PolarHBondContact O-N 2.84Å; D644-H647 PolarHBondContact O-N 3.26Å
645S49.4Very low49.1Very low105 Ų105143.1 Ų143.173%0.73470%0.701SS**Hα-helixtrans-57.1-11.7-171.8-44.10000117
646S48.7Very low50.7Low87 Ų87141.6 Ų141.661%0.60869%0.685SS**Hα-helixtrans-80.6-32.317368.90000112.9D644D644-S646 PolarHBondContact O-N 2.84Å
647H48.7Very low51.9Low139 Ų139141.4 Ų141.464%0.64468%0.676SS**Hα-helixtrans-72.3-39.9175.5-86.2-119.2000110.8D644 R649 R650 G651D644-H647 PolarHBondContact O-N 3.26Å; H647-R649 VanDerWaalsContact C-N 3.28Å; H647-R649 PolarHBondContact O-N 3.13Å; H647-R650 PolarHBondContact O-N 3.44Å; H647-R650 VanDerWaalsContact O-N 3.07Å; H647-G651 PolarHBondContact O-N 2.82Å
648H50.8Low53.4Low128 Ų128134.2 Ų134.259%0.59365%0.653SS**Hα-helixtrans-60.5-32.3-178.9-142.9-56.9000113.9Y652H648-Y652 AromaticContact ND1-CD2 3.99Å; H648-Y652 PolarHBondContact O-N 3.17Å
649R53.4Low55.1Low206 Ų206136 Ų13678%0.77764%0.636SS**Hα-helixtrans-69.6-44.3171.8-90.7-165.6177.9-1621.9113.1H647 G651 Y652 E653H647-R649 VanDerWaalsContact C-N 3.28Å; H647-R649 PolarHBondContact O-N 3.13Å; R649-G651 VanDerWaalsContact C-N 3.26Å; R649-G651 PolarHBondContact O-N 3.02Å; R649-Y652 PolarHBondContact O-N 3.29Å; R649-E653 PolarHBondContact O-N 3.44Å
650R55.2Low56.4Low196 Ų196137.1 Ų137.174%0.7463%0.634SS**Hα-helixtrans-66.4-32175.7-68.5-170.4-178.8-1633.1111.6H647 R654H647-R650 PolarHBondContact O-N 3.44Å; H647-R650 VanDerWaalsContact O-N 3.07Å; R650-R654 WeakPolarHBondContact O-CB 3.47Å; R650-R654 PolarHBondContact O-N 2.91Å
651G64.8Low57.5Low38 Ų38131.1 Ų131.139%0.39262%0.624SS.*Hα-helixtrans-57.1-57.2168.400000111.2H647 R649 E653 R654 E655H647-G651 PolarHBondContact O-N 2.82Å; R649-G651 VanDerWaalsContact C-N 3.26Å; R649-G651 PolarHBondContact O-N 3.02Å; G651-E653 PolarHBondContact O-N 3.23Å; G651-R654 PolarHBondContact O-N 3.22Å; G651-R654 VanDerWaalsContact O-N 3.17Å; G651-E655 WeakPolarHBondContact O-CB 3.37Å; G651-E655 PolarHBondContact O-N 2.87Å
652Y63.1Low58.4Low142 Ų142131.7 Ų131.756%0.55762%0.616SS**Hα-helixtrans-58.3-43.8178.6-111.7-93.7000113.5H648 R649 R654 E655 E656H648-Y652 AromaticContact ND1-CD2 3.99Å; H648-Y652 PolarHBondContact O-N 3.17Å; R649-Y652 PolarHBondContact O-N 3.29Å; Y652-R654 PolarHBondContact O-N 3.16Å; Y652-E655 PolarHBondContact O-N 2.9Å; Y652-E656 WeakPolarHBondContact O-CB 3.15Å; Y652-E656 PolarHBondContact O-N 3.43Å
653E63.1Low59.1Low135 Ų135131.7 Ų131.763%0.63162%0.616SS**Hα-helixtrans-65.9-35.5176.6-74.8-167.2144.900113.2R649 G651 R657R649-E653 PolarHBondContact O-N 3.44Å; G651-E653 PolarHBondContact O-N 3.23Å; E653-R657 WeakPolarHBondContact O-CB 3.48Å; E653-R657 PolarHBondContact O-N 3.17Å; E653-R657 VanDerWaalsContact O-N 3.13Å
654R69.7Low59.5Low191 Ų191133.7 Ų133.772%0.72160%0.599SS**Hα-helixtrans-67.8-48.3173.4176.2-179.4-82.7-163.4-4.7110.3R650 G651 Y652 R657 E658R650-R654 WeakPolarHBondContact O-CB 3.47Å; R650-R654 PolarHBondContact O-N 2.91Å; G651-R654 PolarHBondContact O-N 3.22Å; G651-R654 VanDerWaalsContact O-N 3.17Å; Y652-R654 PolarHBondContact O-N 3.16Å; R654-R657 WeakPolarHBondContact O-CB 3.31Å; R654-R657 PolarHBondContact O-N 3.48Å; R654-E658 WeakPolarHBondContact O-CB 3.31Å; R654-E658 PolarHBondContact O-N 3.28Å
655E69.9Low59.4Low73 Ų73131.9 Ų131.934%0.34159%0.594SS.*Hα-helixtrans-69.7-36-175.8-154.8-163.3-166.100111.9G651 Y652 E658 R659G651-E655 WeakPolarHBondContact O-CB 3.37Å; G651-E655 PolarHBondContact O-N 2.87Å; Y652-E655 PolarHBondContact O-N 2.9Å; E655-E658 CarbonylContact O-C 3.56Å; E655-E658 PolarHBondContact O-N 3.3Å; E655-R659 VanDerWaalsContact CD-CZ 3.41Å; E655-R659 WeakPolarHBondContact O-CG 3.46Å; E655-R659 PolarHBondContact O-N 2.86Å; E655-R659 IonicContact OE1-CZ 2.92Å; E655-R659 IonicContact OE1-NH1 3.89Å; E655-R659 IonicContact OE1-NH2 2.67Å; E655-R659 PolarHBondContact OE1-NH2 2.93Å; E655-R659 IonicContact OE2-CZ 2.73Å; E655-R659 IonicContact OE2-NH1 3.19Å; E655-R659 PolarHBondContact OE2-NH1 2.86Å; E655-R659 IonicContact OE2-NH2 3.58Å; E655-R659 PolarHBondContact OE2-NH2 3.4Å
656E68.3Low59.7Low100 Ų100131.9 Ų131.947%0.46759%0.592SS.*Hα-helixtrans-70.1-38.1172.2-170.9174.117000111.9Y652 E658 R659 R660Y652-E656 WeakPolarHBondContact O-CB 3.15Å; Y652-E656 PolarHBondContact O-N 3.43Å; E656-E658 PolarHBondContact O-N 3.1Å; E656-R659 PolarHBondContact O-N 2.85Å; E656-R660 WeakPolarHBondContact O-CB 3.24Å; E656-R660 PolarHBondContact O-N 2.78Å; E656-R660 IonicContact OE1-NH1 2.69Å; E656-R660 PolarHBondContact OE1-NH1 3.41Å
657R63.1Low59.8Low188 Ų188133 Ų13371%0.70960%0.595SS**Hα-helixtrans-59.4-37.3170-175.2-178.1-58.3-175.52.8111.3E653 R654 R660 S661E653-R657 WeakPolarHBondContact O-CB 3.48Å; E653-R657 PolarHBondContact O-N 3.17Å; E653-R657 VanDerWaalsContact O-N 3.13Å; R654-R657 WeakPolarHBondContact O-CB 3.31Å; R654-R657 PolarHBondContact O-N 3.48Å; R657-R660 VanDerWaalsContact O-CB 3.27Å; R657-R660 WeakPolarHBondContact O-CB 3.07Å; R657-R660 PolarHBondContact O-N 3.3Å; R657-S661 PolarHBondContact O-N 3.44Å
658E71.5Confident60.2Low93 Ų93130.2 Ų130.244%0.43559%0.585SS.*Hα-helixtrans-76.8-35.4178.9-157.8176.1-10200112.8R654 E655 E656 R660 S661 R662R654-E658 WeakPolarHBondContact O-CB 3.31Å; R654-E658 PolarHBondContact O-N 3.28Å; E655-E658 CarbonylContact O-C 3.56Å; E655-E658 PolarHBondContact O-N 3.3Å; E656-E658 PolarHBondContact O-N 3.1Å; E658-R660 VanDerWaalsContact C-N 3.32Å; E658-S661 CarbonylContact O-C 3.38Å; E658-S661 WeakPolarHBondContact O-CB 3.46Å; E658-S661 PolarHBondContact O-N 2.84Å; E658-S661 VanDerWaalsContact O-N 3.16Å; E658-R662 WeakPolarHBondContact O-CG 3.36Å; E658-R662 PolarHBondContact O-N 2.76Å; E658-R662 IonicContact OE2-CZ 2.81Å; E658-R662 IonicContact OE2-NE 3.33Å; E658-R662 IonicContact OE2-NH2 2.65Å; E658-R662 PolarHBondContact OE2-NH2 3.03Å
659R71.1Confident60.1Low114 Ų114130.4 Ų130.443%0.4358%0.581SS.*Hα-helixtrans-61.4-40.6166-73.2-175.9-175.392.86.4111.1E655 E656 S661 R662 Y663E655-R659 VanDerWaalsContact CD-CZ 3.41Å; E655-R659 WeakPolarHBondContact O-CG 3.46Å; E655-R659 PolarHBondContact O-N 2.86Å; E655-R659 IonicContact OE1-CZ 2.92Å; E655-R659 IonicContact OE1-NH1 3.89Å; E655-R659 IonicContact OE1-NH2 2.67Å; E655-R659 PolarHBondContact OE1-NH2 2.93Å; E655-R659 IonicContact OE2-CZ 2.73Å; E655-R659 IonicContact OE2-NH1 3.19Å; E655-R659 PolarHBondContact OE2-NH1 2.86Å; E655-R659 IonicContact OE2-NH2 3.58Å; E655-R659 PolarHBondContact OE2-NH2 3.4Å; E656-R659 PolarHBondContact O-N 2.85Å; R659-S661 VanDerWaalsContact C-N 3.31Å; R659-S661 PolarHBondContact O-N 3.44Å; R659-R662 PolarHBondContact O-N 2.69Å; R659-Y663 PolarHBondContact O-N 2.94Å; R659-Y663 VanDerWaalsContact O-N 3.12Å
660R68.4Low60.3Low170 Ų170126.7 Ų126.764%0.64257%0.573SS**Hα-helixtrans-58.1-44.1170.6-130.277.1-179.2-158.63.4111.3E656 R657 E658 Y663 Y664E656-R660 WeakPolarHBondContact O-CB 3.24Å; E656-R660 PolarHBondContact O-N 2.78Å; E656-R660 IonicContact OE1-NH1 2.69Å; E656-R660 PolarHBondContact OE1-NH1 3.41Å; R657-R660 VanDerWaalsContact O-CB 3.27Å; R657-R660 WeakPolarHBondContact O-CB 3.07Å; R657-R660 PolarHBondContact O-N 3.3Å; E658-R660 VanDerWaalsContact C-N 3.32Å; R660-Y663 PolarHBondContact O-N 3.42Å; R660-Y664 PolarHBondContact O-N 2.98Å
661S58.6Low60.5Low85 Ų85119.5 Ų119.559%0.59455%0.553SS**Hα-helixtrans-69.2-28.5178.6-163.40000113.6R657 E658 R659R657-S661 PolarHBondContact O-N 3.44Å; E658-S661 CarbonylContact O-C 3.38Å; E658-S661 WeakPolarHBondContact O-CB 3.46Å; E658-S661 PolarHBondContact O-N 2.84Å; E658-S661 VanDerWaalsContact O-N 3.16Å; R659-S661 VanDerWaalsContact C-N 3.31Å; R659-S661 PolarHBondContact O-N 3.44Å
662R63.5Low60.1Low168 Ų168121.5 Ų121.563%0.63455%0.552SS**Hα-helixtrans-79.8-25.6176.2-72.9-177.8-119.7178.3-1.2113E658 R659E658-R662 WeakPolarHBondContact O-CG 3.36Å; E658-R662 PolarHBondContact O-N 2.76Å; E658-R662 IonicContact OE2-CZ 2.81Å; E658-R662 IonicContact OE2-NE 3.33Å; E658-R662 IonicContact OE2-NH2 2.65Å; E658-R662 PolarHBondContact OE2-NH2 3.03Å; R659-R662 PolarHBondContact O-N 2.69Å
663Y54.5Low59.9Low214 Ų214120.2 Ų120.284%0.83955%0.546SS*.Hα-helixtrans-90.1-14.4176.1-94.1-84.9000115.1R659 R660R659-Y663 PolarHBondContact O-N 2.94Å; R659-Y663 VanDerWaalsContact O-N 3.12Å; R660-Y663 PolarHBondContact O-N 3.42Å
664Y45.4Very low59.5Low125 Ų125116.7 Ų116.749%0.4954%0.536SS..SBendtrans-98.9118.8171.3-106.3-103.8000110.7R660 N668 E672R660-Y664 PolarHBondContact O-N 2.98Å; Y664-N668 HydrophobicContact CD1-CB 4.32Å; Y664-E672 WeakPolarHBondContact CE1-OE2 3.19Å
665S47.4Very low59Low72 Ų72115 Ų11550%0.50353%0.53SS..  trans-56.1127.7171176.60000110V667 N668S665-V667 PolarHBondContact O-N 2.87Å; S665-N668 PolarHBondContact O-N 3.19Å
666P53.7Low58.1Low105 Ų105115.2 Ų115.268%0.68254%0.538SS*.Hα-helixtrans-52.5-32.9-174.2-30.435.7000114.2N668 Y669 E670P666-N668 PolarHBondContact O-N 3.09Å; P666-Y669 PolarHBondContact O-N 2.65Å; P666-E670 PolarHBondContact O-N 3.23Å
667V52.6Low57.3Low111 Ų111118.6 Ų118.667%0.67355%0.547SS*.Hα-helixtrans-57.2-31.5179.6-164.80000112.7S665 S671S665-V667 PolarHBondContact O-N 2.87Å; V667-S671 WeakPolarHBondContact O-CB 3.06Å; V667-S671 PolarHBondContact O-OG 3.1Å
668N56.1Low56.7Low80 Ų80115.7 Ų115.743%0.42854%0.541SS..Hα-helixtrans-84.1-33.7175.1-91.8-22.2000113.1Y664 S665 P666 E670 S671 E672Y664-N668 HydrophobicContact CD1-CB 4.32Å; S665-N668 PolarHBondContact O-N 3.19Å; P666-N668 PolarHBondContact O-N 3.09Å; N668-E670 PolarHBondContact O-N 2.71Å; N668-S671 WeakPolarHBondContact O-CB 3.39Å; N668-S671 PolarHBondContact O-N 3.44Å; N668-E672 WeakPolarHBondContact O-CB 3.42Å; N668-E672 WeakPolarHBondContact O-CG 3.45Å; N668-E672 PolarHBondContact O-N 2.89Å
669Y48.7Very low55.5Low133 Ų133121.7 Ų121.752%0.52256%0.56SS.*Hα-helixtrans-62.3-46.9-176.2-175.7-100.9000112.1P666 S671 E672 R673P666-Y669 PolarHBondContact O-N 2.65Å; Y669-S671 VanDerWaalsContact C-N 3.34Å; Y669-S671 PolarHBondContact O-N 3.36Å; Y669-E672 PolarHBondContact O-N 2.97Å; Y669-R673 WeakPolarHBondContact O-CB 3.48Å; Y669-R673 PolarHBondContact O-N 3.5Å
670E58.6Low54.2Low127 Ų127125.3 Ų125.359%0.59358%0.575SS**Hα-helixtrans-65.3-39.9177.2-152.298.8-101.500111.4P666 N668 S674P666-E670 PolarHBondContact O-N 3.23Å; N668-E670 PolarHBondContact O-N 2.71Å; E670-S674 VanDerWaalsContact O-CB 3.3Å; E670-S674 WeakPolarHBondContact O-CB 3.24Å; E670-S674 PolarHBondContact O-N 3.47Å; E670-S674 PolarHBondContact O-OG 2.98Å
671S59.4Low53.2Low46 Ų46119.4 Ų119.432%0.32256%0.562SS.*Hα-helixtrans-63.2-43.7177.6-65.70000112.6V667 N668 Y669 R675V667-S671 WeakPolarHBondContact O-CB 3.06Å; V667-S671 PolarHBondContact O-OG 3.1Å; N668-S671 WeakPolarHBondContact O-CB 3.39Å; N668-S671 PolarHBondContact O-N 3.44Å; Y669-S671 VanDerWaalsContact C-N 3.34Å; Y669-S671 PolarHBondContact O-N 3.36Å; S671-R675 VanDerWaalsContact O-CG 3.29Å; S671-R675 WeakPolarHBondContact O-CG 3.3Å; S671-R675 PolarHBondContact O-N 3.07Å
672E55.6Low52.6Low79 Ų79121.8 Ų121.837%0.36957%0.568SS.*Hα-helixtrans-78.2-35.5179.5-68.6-172.6127.800111.9Y664 N668 Y669 S674 R675 C676Y664-E672 WeakPolarHBondContact CE1-OE2 3.19Å; N668-E672 WeakPolarHBondContact O-CB 3.42Å; N668-E672 WeakPolarHBondContact O-CG 3.45Å; N668-E672 PolarHBondContact O-N 2.89Å; Y669-E672 PolarHBondContact O-N 2.97Å; E672-S674 VanDerWaalsContact C-N 3.26Å; E672-S674 PolarHBondContact O-N 3.22Å; E672-R675 PolarHBondContact O-N 3.32Å; E672-C676 WeakPolarHBondContact O-CB 3.32Å; E672-C676 PolarHBondContact O-N 2.77Å; E672-C676 PolarHBondContact O-SG 3.13Å; E672-C676 VanDerWaalsContact O-SG 3.39Å
673R58.7Low51.6Low116 Ų116117.3 Ų117.344%0.43857%0.574SS.*Hα-helixtrans-60.7-37.9170.3-164.8177-163.3-174.57111.5Y669 R677Y669-R673 WeakPolarHBondContact O-CB 3.48Å; Y669-R673 PolarHBondContact O-N 3.5Å; R673-R677 WeakPolarHBondContact O-CB 3.35Å; R673-R677 WeakPolarHBondContact O-CG 3.27Å; R673-R677 PolarHBondContact O-N 3.37Å
674S55.9Low50.7Low60 Ų60115.6 Ų115.642%0.4257%0.567SS.*Hα-helixtrans-69.5-43174.5-58.70000112.4E670 E672 C676 R677 H678E670-S674 VanDerWaalsContact O-CB 3.3Å; E670-S674 WeakPolarHBondContact O-CB 3.24Å; E670-S674 PolarHBondContact O-N 3.47Å; E670-S674 PolarHBondContact O-OG 2.98Å; E672-S674 VanDerWaalsContact C-N 3.26Å; E672-S674 PolarHBondContact O-N 3.22Å; S674-C676 VanDerWaalsContact C-N 3.35Å; S674-C676 PolarHBondContact O-N 3.36Å; S674-R677 PolarHBondContact O-N 3.27Å; S674-H678 PolarHBondContact O-N 3.48Å
675R58.2Low50.3Low156 Ų156118 Ų11859%0.58958%0.583SS**Hα-helixtrans-64-36.2173.6-72.6169.2-174.1160.34.9112.9S671 E672 R679S671-R675 VanDerWaalsContact O-CG 3.29Å; S671-R675 WeakPolarHBondContact O-CG 3.3Å; S671-R675 PolarHBondContact O-N 3.07Å; E672-R675 PolarHBondContact O-N 3.32Å; R675-R679 WeakPolarHBondContact O-CG 3.49Å; R675-R679 PolarHBondContact O-N 3.22Å
676C50.9Low49.8Very low78 Ų78119.5 Ų119.553%0.52759%0.594SS.*Hα-helixtrans-72.3-42.2175.5-74.10000111.5E672 S674 R679 Y680E672-C676 WeakPolarHBondContact O-CB 3.32Å; E672-C676 PolarHBondContact O-N 2.77Å; E672-C676 PolarHBondContact O-SG 3.13Å; E672-C676 VanDerWaalsContact O-SG 3.39Å; S674-C676 VanDerWaalsContact C-N 3.35Å; S674-C676 PolarHBondContact O-N 3.36Å; C676-R679 PolarHBondContact O-N 3.24Å; C676-R679 VanDerWaalsContact O-N 3.16Å; C676-Y680 PolarHBondContact O-N 2.89Å
677R52.2Low49Very low171 Ų171123.3 Ų123.365%0.64560%0.602SS**Hα-helixtrans-57.3-50.1172.6-82.9178.6165.9171.3-6.6111.6R673 S674 R679 Y680 A681R673-R677 WeakPolarHBondContact O-CB 3.35Å; R673-R677 WeakPolarHBondContact O-CG 3.27Å; R673-R677 PolarHBondContact O-N 3.37Å; S674-R677 PolarHBondContact O-N 3.27Å; R677-R679 PolarHBondContact O-N 3.2Å; R677-Y680 CarbonylContact O-C 3.57Å; R677-Y680 PolarHBondContact O-N 2.81Å; R677-A681 VanDerWaalsContact O-CB 3.32Å; R677-A681 WeakPolarHBondContact O-CB 3.47Å; R677-A681 PolarHBondContact O-N 3.46Å
678H49Very low48.1Very low126 Ų126126.8 Ų126.858%0.58361%0.61SS**Hα-helixtrans-65.5-18.9177.1-86.2-66.8000115.1S674 D682S674-H678 PolarHBondContact O-N 3.48Å; H678-D682 IonicContact ND1-OD1 3.13Å
679R47.3Very low47.2Very low220 Ų220130.4 Ų130.483%0.8363%0.63SS**Hα-helixtrans-86-12.4172.2-78-167.6-174.8-175.66.8114.6R675 C676 R677R675-R679 WeakPolarHBondContact O-CG 3.49Å; R675-R679 PolarHBondContact O-N 3.22Å; C676-R679 PolarHBondContact O-N 3.24Å; C676-R679 VanDerWaalsContact O-N 3.16Å; R677-R679 PolarHBondContact O-N 3.2Å
680Y44.6Very low46.5Very low190 Ų190135.9 Ų135.975%0.74565%0.65SS**Hα-helixtrans-113.2-15.7176.5-81-83000113.4C676 R677 Y684C676-Y680 PolarHBondContact O-N 2.89Å; R677-Y680 CarbonylContact O-C 3.57Å; R677-Y680 PolarHBondContact O-N 2.81Å; Y680-Y684 WeakPolarHBondContact O-CD1 3.41Å; Y680-Y684 VanDerWaalsContact O-CE1 3.23Å; Y680-Y684 WeakPolarHBondContact O-CE1 3.27Å
681A47.3Very low45.4Very low45 Ų45135.2 Ų135.237%0.37266%0.659SS.*Hα-helixtrans-77.5-45.2175.500000112.9R677 G683R677-A681 VanDerWaalsContact O-CB 3.32Å; R677-A681 WeakPolarHBondContact O-CB 3.47Å; R677-A681 PolarHBondContact O-N 3.46Å; A681-G683 PolarHBondContact O-N 3.44Å
682D45.3Very low44.2Very low135 Ų135135.9 Ų135.972%0.72267%0.673SS**THydrogen-bonded Turntrans-73.836.8-171.2-57.410.2000113.7H678H678-D682 IonicContact ND1-OD1 3.13Å
683G42.3Very low43.5Very low74 Ų74138.8 Ų138.876%0.76370%0.697SS**THydrogen-bonded Turntrans-162.19.6-17100000118.6A681A681-G683 PolarHBondContact O-N 3.44Å
684Y36.5Very low42.4Very low178 Ų178141.4 Ų141.470%0.69871%0.713SS**SBendtrans-137.717.8178.173.5-89.1000116.8Y680Y680-Y684 WeakPolarHBondContact O-CD1 3.41Å; Y680-Y684 VanDerWaalsContact O-CE1 3.23Å; Y680-Y684 WeakPolarHBondContact O-CE1 3.27Å
685E36Very low41.5Very low175 Ų175148.2 Ų148.282%0.81873%0.73SS**  trans-129.257.1-170-154.4162.4-138.500114.9
686S37.2Very low40.4Very low104 Ų104147.2 Ų147.273%0.72773%0.731SS**SBendtrans-164.394.4157.262.70000112.5
687H36.4Very low39.7Very low185 Ų185152.6 Ų152.686%0.85675%0.748SS**SBendtrans163.161146.8-94.6-70.7000112.4
688H33.9Very low38.9Very low184 Ų184154.7 Ų154.785%0.85276%0.758SS**  trans-150.1100.2155.1-98.3-76.6000108.2
689D37.7Very low38.1Very low156 Ų156159.6 Ų159.683%0.83477%0.771SS**  trans170.4156.8136.2-93-15.2000111.8
690R34.2Very low37.6Very low249 Ų249153.7 Ų153.794%0.9476%0.761SS**  trans71.5124.5-165.4-53.8-178.9177.7-170.3-2.7113.1
691S34.3Very low37.2Very low113 Ų113150.1 Ų150.179%0.7976%0.76SS**  cis-146.1134.72.148.70000112.2
692G35.5Very low36.5Very low60 Ų60156.4 Ų156.462%0.61978%0.779SS**  trans-84.7-176.916100000112.1
693T40.1Very low35.9Very low140 Ų140157.8 Ų157.886%0.85978%0.779SS**  trans68.6142.6-165.2770000113.3
694H35.1Very low35.5Very low170 Ų170161.3 Ų161.379%0.78778%0.775SS**  cis-135.2154.7-4.1-153.8-90.6000110.4
695R37.3Very low35.5Very low204 Ų204158.9 Ų158.977%0.7777%0.774SS**  trans-124.9125.7-179.6-162-168177.7162.35109.5
696H34.6Very low35.5Very low134 Ų134157.9 Ų157.962%0.6277%0.774SS**  trans59.7132.5176.9-53.5-57000117.1
697H37.1Very low35.4Very low191 Ų191159 Ų15988%0.88477%0.772SS**  -168.5161.4102.9-100.6-79000110
698Y35.4Very low35.4Very low216 Ų216157.2 Ų157.285%0.84777%0.768SS**  trans-107.7128.3-173-126.4-106.3000109.7
699R31.2Very low35.4Very low228 Ų228157.4 Ų157.486%0.8676%0.762SS**  trans45.9165152.2-98.8-172162.6175.4-4.6120.6
700P37.9Very low35.2Very low96 Ų96159 Ų15962%0.62376%0.756SS**  cis-133-161.3-18.135.2-13.4000113.7
701T35.7Very low35.3Very low116 Ų116158.3 Ų158.371%0.71275%0.753SS**  trans77.8108.7153.549.80000123.2
702F33.2Very low35.2Very low176 Ų176160.5 Ų160.577%0.77275%0.751SS**  73.7150.6125.3-97.5-92.8000124.2
703F33Very low35.2Very low165 Ų165168.8 Ų168.872%0.72477%0.765SS**  trans58.2117.5-179.6-62.3-82.2000115.4
704Q33.8Very low35Very low147 Ų147166.4 Ų166.469%0.68775%0.754SS**  90.8142.753-84.5-174.1-61.900114.6
705D35.3Very low35.1Very low127 Ų127170.8 Ų170.868%0.67976%0.764SS**  trans82.1113.4153.4-63.2-3.7000123
706L37.2Very low35Very low154 Ų154164.6 Ų164.681%0.80676%0.764SS**  86.9141.6125.5-66.3171.5000123.6
707D34.4Very low35.2Very low129 Ų129167.2 Ų167.269%0.6978%0.776SS**  trans-42.7144175.6-63.7-93.7000119.5
708D36.9Very low35.6Very low146 Ų146162.9 Ų162.978%0.78176%0.764SS**  -168.8131.4107.5-113.6-23.8000109.3
709R32.9Very low35.7Very low188 Ų188160.9 Ų160.971%0.70976%0.763SS**  75.5121.753.3-110.8179-177.3-1604.3116.5
710R33.3Very low35.7Very low189 Ų189155.7 Ų155.771%0.71376%0.761SS**  trans68.6114.6155-57177.6178-162.70.5121
711R36.4Very low35.9Very low236 Ų236157.2 Ų157.289%0.89177%0.771SS**  178.199.9114.8-97.1163.1-100.2-149.9-2.3109.5
712H33.8Very low35.9Very low158 Ų158155.8 Ų155.873%0.73177%0.771SS**  37.1116.287.7-78.6-72.7000115.9
713Y35.6Very low36.1Very low234 Ų234155.4 Ų155.492%0.91877%0.771SS**  -157.2152.3117.3-111.6-73.7000111.2
714S34.8Very low36.3Very low90 Ų90157.9 Ų157.963%0.62978%0.776SS**  trans-128.2147.9-165.6-47.10000113.2
715R36.9Very low36.3Very low262 Ų262155.9 Ų155.999%0.98978%0.778SS**  trans172.1141.8152-94.5153.3-164.9-154.65.8108.2
716G35.8Very low36.2Very low75 Ų75160.2 Ų160.277%0.77379%0.785SS**  cis176.2142.3-7.200000109.5
717H38.4Very low36.2Very low189 Ų189163.2 Ų163.288%0.87579%0.785SS**  trans-130.5135.3-172.1-152.820.1000110
718P45.2Very low36.1Very low99 Ų99162.7 Ų162.764%0.64379%0.792SS**  trans-126.3118.4168.119.12.5000114.7
719H37.9Very low36.3Very low175 Ų175161.2 Ų161.281%0.8179%0.79SS**  trans53.8121.2136-46.8-58.1000122.8
720S32.3Very low36.3Very low119 Ų119162.4 Ų162.483%0.83280%0.795SS**  trans-87.9153.9141.8-54.90000110.7
721P42.1Very low36.5Very low128 Ų128161.4 Ų161.483%0.83180%0.798SS**  trans-119.6156.6147.411.99000112
722A35.7Very low36.4Very low85 Ų85155.5 Ų155.570%0.70279%0.793SS**  trans-100.2163.5173.300000111.5
723H37.6Very low36.8Very low169 Ų169154.1 Ų154.178%0.78280%0.798SS**  173.5154.7127.5-98.6-63.1000113.8
724R35.2Very low36.9Very low216 Ų216147.9 Ų147.982%0.81579%0.789SS**  trans56110.1155.8-61.9161.8-165-141.92.7116.6
725S33.8Very low37.1Very low105 Ų105148.4 Ų148.473%0.73479%0.792SS**  cis85.2136.834.793.70000116.8
726R34.1Very low37.3Very low218 Ų218143.7 Ų143.782%0.82378%0.779SS**  trans87.8141.6161.9-64.5-179.4164.3-168.5-6.5121
727R36.5Very low37.5Very low218 Ų218146.2 Ų146.282%0.82378%0.775SS**  trans76.692.3157.1-68.3164.3-170.8-98.93.3119.7
728S33.9Very low37.5Very low118 Ų118140.2 Ų140.283%0.82576%0.764SS**  39.3154.8102.5-51.20000122
729P40.5Very low37Very low115 Ų115147.4 Ų147.475%0.74778%0.779SS**  trans-111.3165.6-150.941.5-35.1000116.3
730R32.3Very low36.8Very low213 Ų213149.7 Ų149.780%0.80478%0.782SS**  trans-178.4152.8137-105.1163.7-170.8-104.92.3114.2
731Q37.4Very low37.1Very low168 Ų168147.2 Ų147.279%0.78578%0.775SS**  trans66.5160147.4-71.9159.1-28.300120.4
732S34.4Very low36.7Very low112 Ų112150 Ų15078%0.78377%0.771SS**  trans-138.6150.8-170.451.30000112.1
733P42.4Very low36.7Very low129 Ų129154.4 Ų154.484%0.83877%0.774SS**  trans-130.1-178.714615.27.5000110.3
734S37.8Very low36.5Very low103 Ų103149.2 Ų149.272%0.7277%0.766SS**  cis172.4159.3-30.9179.70000106.5
735S39.6Very low36.6Very low101 Ų101151.3 Ų151.371%0.70677%0.774SS**  trans71.8145.8168.9-610000117.2
736K40.3Very low36.6Very low162 Ų162150 Ų15070%0.70478%0.777SS**  cis-161.5158.9-4.1-121.3178.5155.3-139.60113
737D39.6Very low36.5Very low129 Ų129145.8 Ų145.869%0.6978%0.779SS**  trans48.5138.7151-48-29.9000120
738G38.4Very low36.5Very low63 Ų63140.5 Ų140.565%0.64978%0.776SS**  cis168.8168.6-8.700000114.2
739W36.2Very low36.7Very low250 Ų250142.4 Ų142.495%0.94778%0.776SS**  trans89.3147.5162.4-63.367000119.9
740Y33.5Very low36.5Very low222 Ų222142.2 Ų142.287%0.87178%0.777SS**  cis-177126.1-48.6-135.5-84.8000108
741G37.1Very low36.8Very low68 Ų68137.7 Ų137.770%0.70178%0.776SS**  trans85171155.400000121
742Y33.9Very low36.6Very low187 Ų187135.6 Ų135.673%0.73377%0.774SS**  cis-171.2119.3-25-157.7-125.4000113.7
743K36.7Very low36.6Very low176 Ų176136.1 Ų136.177%0.76577%0.773SS**  trans59.8166.3165.9-63.3174177.1163.50116.8
744G32.6Very low36.1Very low61 Ų61140 Ų14063%0.62977%0.771SS**  cis150.8143.3-16.100000115.1
745R37.2Very low35.9Very low260 Ų260141.7 Ų141.798%0.98177%0.767SS**  trans85.6150.9175.1-57.8-180-78.3-152.7-0.9118
746G34.8Very low35.6Very low77 Ų77141.9 Ų141.979%0.79477%0.766SS**  trans146.187.3158.900000115.7
747C32.6Very low35.5Very low129 Ų129140 Ų14087%0.87277%0.774SS**  trans-88.5148.9173.2-51.50000111.5
748S35.8Very low35.3Very low108 Ų108140 Ų14076%0.75577%0.773SS**  175.7135.9121.442.60000115.9
749L37.3Very low35.4Very low158 Ų158143.1 Ų143.183%0.82778%0.783SS**  trans53.3110.9134-59.7173.1000122.5
750S36.7Very low35.3Very low110 Ų110141.9 Ų141.977%0.76978%0.778SS**  96.8143.5124.5-61.90000120.7
751P38.6Very low35.4Very low119 Ų119143.1 Ų143.177%0.77378%0.781SS**  trans-106.5176.4-176.942.5-36.3000113.3
752V33.6Very low35Very low124 Ų124145.8 Ų145.875%0.75279%0.787SS**  trans177.7145.2135.7140.50000112.2
753T34.9Very low35.1Very low123 Ų123148.5 Ų148.576%0.75580%0.796SS**  trans55.513617245.10000119.4
754R30.7Very low35.1Very low209 Ų209148.2 Ų148.279%0.78980%0.797SS**  cis87.6104.122.5-172.4-168.5163.7165.6-2.2115.5
755E33.9Very low35.5Very low139 Ų139151 Ų15165%0.6581%0.805SS**  -178.5150.6118.9-92.3-56.3131.400109.6
756P34Very low35.5Very low105 Ų105147.8 Ų147.868%0.68280%0.8SS**  trans-117.7155.7179.739-26.5000114.3
757S37.5Very low35.5Very low124 Ų124151.3 Ų151.387%0.86781%0.806SS**  trans-150.9140.2168.9-77.90000114.1
758D35.4Very low35.8Very low127 Ų127148.9 Ų148.968%0.67980%0.803SS**  trans1154.5163.8-115.2-57000121.8R760D758-R760 PolarHBondContact OD1-N 3.23Å
759P41.5Very low35.8Very low130 Ų130149.7 Ų149.784%0.84481%0.808SS**  -142.5118.397.436.1-21.5000116.7
760R32.7Very low35.6Very low224 Ų224145.4 Ų145.485%0.84580%0.802SS**  trans-90.2108.9146.5-64-172-170.3-153.95.4110.7D758D758-R760 PolarHBondContact OD1-N 3.23Å
761R36Very low35.7Very low248 Ų248147.9 Ų147.994%0.93680%0.801SS**  trans-163.9127.9140.2-114.9170.8-168.1-151.90.2112.6
762C28.9Very low35.3Very low124 Ų124151.1 Ų151.184%0.83880%0.8SS**  trans-78.9151.3165.4-51.60000109.8
763R36.8Very low35.5Very low243 Ų243153 Ų15392%0.91781%0.805SS**  trans-154.4165.9144.4-116.6175.9-175.9-167.3-1.4110.7
764E36.6Very low35.5Very low170 Ų170153.5 Ų153.579%0.79480%0.799SS**  trans-94.6167-153.4-79.6156.2116.800114.6
765P39.2Very low35.9Very low120 Ų120153.5 Ų153.578%0.77981%0.805SS**  trans-86.6159.8-171.435.2-36.3000113.5
766H38.3Very low35.9Very low192 Ų192152.1 Ų152.189%0.88980%0.802SS**  trans-106.9137.4166.9-74.9-77.8000111.5
767V34.7Very low36.1Very low152 Ų152153.4 Ų153.492%0.92181%0.813SS**  trans-90.2137.9169.1177.10000108.5
768G37.7Very low35.9Very low77 Ų77156.8 Ų156.879%0.79481%0.807SS**  trans-158.1138.4176.500000110.8
769S36.5Very low36Very low125 Ų125162.2 Ų162.287%0.87482%0.818SS**  trans-116.6142.8-164.857.10000114.3
770G34.4Very low35.8Very low68 Ų68164.3 Ų164.370%0.70181%0.814SS**  trans110.8-176.7133.200000118.6
771H37.2Very low36.1Very low162 Ų162165.2 Ų165.275%0.7582%0.817SS**  trans69.8161.2-173.5-105.273000118.1
772Y30.3Very low36.2Very low188 Ų188158.3 Ų158.374%0.73781%0.807SS**  trans-142.4154.2-149-25.3-89.3000109.3
773D38.2Very low36.7Very low163 Ų163163.7 Ų163.787%0.87281%0.81SS**  trans-157.3157.4141.1-131.7-33.9000112.6
774E35.2Very low36.8Very low133 Ų133158.3 Ų158.362%0.62180%0.804SS**  trans-124.5128.5-169.8-179.7-173.2160.800111.7L776E774-L776 HydrophobicContact CG-CG 4.38Å; E774-L776 VanDerWaalsContact OE1-CD1 3.25Å; E774-L776 WeakPolarHBondContact OE1-CD1 3.19Å; E774-L776 VanDerWaalsContact OE1-CG 3.22Å; E774-L776 WeakPolarHBondContact OE1-CG 3.44Å
775F38.3Very low37.2Very low210 Ų210155.9 Ų155.992%0.92180%0.803SS**  trans-135.5115.5161.5-95.4-79000113.6
776L33.7Very low37.2Very low109 Ų109158.4 Ų158.457%0.57181%0.807SS**  trans-86156.6-178.6-69.2170000113.4E774E774-L776 HydrophobicContact CG-CG 4.38Å; E774-L776 VanDerWaalsContact OE1-CD1 3.25Å; E774-L776 WeakPolarHBondContact OE1-CD1 3.19Å; E774-L776 VanDerWaalsContact OE1-CG 3.22Å; E774-L776 WeakPolarHBondContact OE1-CG 3.44Å
777S38.3Very low37.1Very low133 Ų133153.7 Ų153.793%0.9380%0.795SS**  trans-145.4114.8148.7-86.80000111.7
778R33.7Very low37.4Very low195 Ų195152.1 Ų152.174%0.73679%0.785SS**  trans-102147-172.2-77.7170.6149.8-175.9-4.6113.4
779R37.5Very low37.4Very low241 Ų241154.2 Ų154.291%0.90978%0.783SS**  trans-166.2121.5134.9-93.7140.9-164.7-118.45.8107.4
780K37.9Very low37.9Very low174 Ų174153.2 Ų153.276%0.75777%0.773SS**  69.3129.661.4-68.6-179.4173.6-179.50112.2
781R39.4Very low38Very low242 Ų242158.2 Ų158.291%0.91378%0.778SS**  cis-117.9-161.8-4.8-66.4177.1164.5129.8-8.2109
782S37Very low38.2Very low103 Ų103160.9 Ų160.972%0.7278%0.783SS**  cis-144.5-174.88.9-67.50000108.4
783R39.8Very low38.6Very low237 Ų237159 Ų15989%0.89479%0.786SS**  cis74.7128.920.7-63.2-170.4178.6-165.3-1.7116
784T39.2Very low38.6Very low131 Ų131157 Ų15780%0.80478%0.779SS**  cis-144.3161.312.3350000114.3
785P43.8Very low38.7Very low119 Ų119156 Ų15677%0.77379%0.788SS**  trans-113.8161.5171.640.9-31.6000115.3
786M39.4Very low38.6Very low173 Ų173153.4 Ų153.485%0.85278%0.783SS**  trans-154124.9164.7-76.7-160.176.900109.1
787S37.2Very low39.5Very low92 Ų92154.1 Ų154.164%0.64379%0.794SS**  53.9143.5105.276.40000116.1
788V40.6Very low39.4Very low119 Ų119156.5 Ų156.572%0.72179%0.79SS**  cis-145.615239.51730000112.4
789V38.3Very low39.7Very low122 Ų122152 Ų15274%0.73979%0.789SS**  trans-114.5136.9160.1170.90000108.5
790P46.6Very low39.7Very low104 Ų104148.6 Ų148.668%0.67579%0.787SS**  trans-108.1129.9156.2-1.622.7000111.7
791Q36.7Very low39.5Very low173 Ų173143.1 Ų143.181%0.80878%0.78SS**  trans-103.3121.6155.7-76.9174.6-110.800108.1
792Y41Very low40Very low218 Ų218137.7 Ų137.786%0.85578%0.776SS**  trans-153.3117.8156.5-69.6-73.5000103.9
793D38.7Very low39.9Very low148 Ų148144 Ų14479%0.79178%0.784SS**  cis82.2126.629.3-146.419.8000113.9
794V37.8Very low39.5Very low121 Ų121139.4 Ų139.473%0.73378%0.778SS**  trans17.8115.1-178.3-172.40000119.6
795S38.5Very low40Very low113 Ų113139.2 Ų139.279%0.7978%0.779SS**  -172.8118129.7-78.50000111.6
796D36.3Very low39.6Very low155 Ų155137.3 Ų137.383%0.82977%0.768SS**  trans-74.8154.8159.6-66.9-70.3000110.5
797P52.5Low39.5Very low123 Ų123136.7 Ų136.780%0.79977%0.768SS**  trans-111.8114.9142.732.5-26.8000110.3
798E36.1Very low39.6Very low183 Ų183138.1 Ų138.186%0.85577%0.774SS**  trans-58.7141.7155.9-59178.4100.500109.5
799S38.8Very low39.2Very low101 Ų101142 Ų14271%0.70678%0.776SS**  171.4133119.844.60000114.6
800I38.7Very low39Very low169 Ų169141.8 Ų141.887%0.86777%0.771SS**  trans45.5107.4130.7-49.9167.9000117.5
801G33Very low38.5Very low60 Ų60143 Ų14362%0.61978%0.776SS**  trans-104.2167.3158.400000113.2
802P49.2Very low38.3Very low128 Ų128138.8 Ų138.883%0.83177%0.767SS**  trans-90.7112.8167.633.9-28.7000109.6
803R36.1Very low37.8Very low234 Ų234135.8 Ų135.888%0.88376%0.76SS**  17.6117.783.5-72.4-166.6175.4-152-0.3115.9
804N31.3Very low37.5Very low142 Ų142138 Ų13876%0.75976%0.757SS**  trans27.1135.6147-72-14.6000119.8
805P48.9Very low37.3Very low127 Ų127139.8 Ų139.883%0.82576%0.758SS**  -106.3119.39329.7-34.9000111
806S36.8Very low37.2Very low79 Ų79143.9 Ų143.955%0.55276%0.762SS**  77.566.554.481.50000115.5
807L36.9Very low37.3Very low160 Ų160143 Ų14384%0.83876%0.757SS**  trans66.4174.8156.7-55.2172000115.1
808P38.2Very low36.7Very low121 Ų121145.2 Ų145.279%0.78676%0.759SS**  cis-94.6149.8-18.43.619.8000111.2
809R33.2Very low37Very low200 Ų200142 Ų14276%0.75575%0.754SS**  cis90.6119.446.1179.7-173.8173.7-177.91.9112.4
810D33.4Very low37.1Very low118 Ų118140.3 Ų140.363%0.63175%0.752SS**  trans60.5156.2163.2-52.4-17.3000115.7
811T36.4Very low37.5Very low129 Ų129138.1 Ų138.179%0.79175%0.749SS**  cis-145.5171.7-2.7-14.90000111.7
812S31.7Very low37.7Very low86 Ų86141.5 Ų141.560%0.60175%0.753SS**  trans-48.1152.6169.356.60000119.1
813Q32.6Very low37.3Very low155 Ų155143 Ų14372%0.72475%0.749SS**  trans74.1154.3135.5-80.4178.5-1.300121.7
814R32.4Very low37.3Very low194 Ų194137.9 Ų137.973%0.73274%0.743SS**  trans72.7125.5166.6-67.7149.6-167.6-86.22.9113.6
815Q32.7Very low37.6Very low158 Ų158137.5 Ų137.574%0.73874%0.74SS**  53.9105.974.1-68.6-177-68.400112
816F36.2Very low37.1Very low200 Ų200138.4 Ų138.488%0.87774%0.737SS**  -161.8174.3114.2-97.6-66.3000109.2
817D37.8Very low37.1Very low135 Ų135141 Ų14172%0.72275%0.745SS**  trans-91.6165.5-154.7-56-91.7000116.5
818M40.3Very low37.2Very low170 Ų170141.2 Ų141.284%0.83775%0.745SS**  trans19.6160.5138.6-65.5-65.3139.700122.2
819P42.7Very low37.2Very low116 Ų116141.1 Ų141.175%0.75374%0.739SS**  cis-130.4-166.4-5.927.9-3.2000113.7
820G40.3Very low37.3Very low65 Ų65142.1 Ų142.167%0.6774%0.742SS**  trans-79.8-176.2170.400000114.5
821P46.5Very low37.5Very low123 Ų123142.6 Ų142.680%0.79975%0.749SS**  -156.4162.189.542.3-24.1000119.5
822N39.3Very low37.4Very low131 Ų131141.1 Ų141.170%0.70174%0.744SS**  trans37.9123.4140-71.8-39.9000125.8
823Q39.2Very low37.7Very low161 Ų161145.1 Ų145.175%0.75275%0.753SS**  79.8173.5122.1-65.517740.700122.4
824V37.4Very low37.9Very low125 Ų125143 Ų14376%0.75875%0.75SS**  trans78.799.4-178.6-168.30000113.2
825I36.6Very low38.1Very low135 Ų135141.4 Ų141.469%0.69276%0.756SS**  73.3115.662.4-59162.6000112.2
826D37.9Very low38.2Very low145 Ų145138.1 Ų138.178%0.77575%0.75SS**  -172.9175104.8-131.6-41.6000114.7
827N37.2Very low38.1Very low135 Ų135133.4 Ų133.472%0.72274%0.741SS**  trans-101.9161.7-179.2-58.4-95.2000112.4
828I40.2Very low38Very low163 Ų163135.1 Ų135.184%0.83675%0.745SS**  trans-172.9131.2139-97.8146.4000107.1
829N37.4Very low37.6Very low120 Ų120132.1 Ų132.164%0.64274%0.736SS**  cis112.3110.833.3-124.1-27.7000111.2
830R35.3Very low37.2Very low221 Ų221136.4 Ų136.483%0.83474%0.743SS**  trans53.5140.8148.4-67.5168.3178.2-172.3-1.9121.8
831V38.4Very low36.8Very low128 Ų128138.7 Ų138.778%0.77675%0.749SS**  -166.2153.2108.7141.50000109.5
832S34.2Very low36.4Very low97 Ų97136.4 Ų136.468%0.67875%0.747SS**  trans-141.2136.7-172.4-44.50000112.4
833H38.1Very low36.2Very low171 Ų171137.4 Ų137.479%0.79275%0.753SS**  trans-145.3122.7160.9-65.7-70.7000107.7
834T35Very low36.1Very low109 Ų109134.3 Ų134.367%0.66975%0.749SS**  cis85.6143.936.470.60000115.1
835L38Very low35.9Very low162 Ų162133.7 Ų133.785%0.84875%0.746SS**  trans89.6140178.3-53.5174.2000116.2
836S34.1Very low35.9Very low89 Ų89135.9 Ų135.962%0.62275%0.75SS**  cis179.4161.3-39.642.30000110.3
837C33.5Very low35.8Very low100 Ų100137.8 Ų137.868%0.67675%0.754SS**  trans69.8148.2162-57.50000117
838E36.6Very low35.6Very low172 Ų172136.6 Ų136.680%0.80476%0.756SS**  cis-158.7176.1-22-128.8150-124.500112.7
839T32.3Very low35.6Very low107 Ų107133.9 Ų133.966%0.65675%0.75SS**  trans-51.4153.3-178.349.20000117.8
840F34.8Very low35.4Very low205 Ų205134.2 Ų134.290%0.89976%0.755SS**  -160.9166112.6-119.5-84.4000112.5
841S31.9Very low35.3Very low114 Ų114128.2 Ų128.280%0.79775%0.748SS**  trans-124.4161.7-157.9-49.40000115.6
842G36.9Very low35.1Very low74 Ų74129 Ų12976%0.76375%0.747SS**  trans138.6108.3169.600000112.4
843D34.9Very low35.1Very low153 Ų153130.7 Ų130.782%0.81875%0.748SS**  cis107.3151.320.4-165.326.5000114.3
844S37.1Very low35.1Very low95 Ų95134 Ų13466%0.66475%0.753SS**  trans78.273.3169.7-72.30000121.4
845T32.6Very low35.1Very low113 Ų113135.1 Ų135.169%0.69376%0.755SS**  35.4132.4108.3-39.90000122
846K38.4Very low35Very low181 Ų181134 Ų13479%0.78775%0.75SS**  trans144116143-80.1157.9-169172.60110.6
847Q35.1Very low35.2Very low184 Ų184136.6 Ų136.686%0.8676%0.757SS**  87.4150.271.8-78.1179.8-9.800114.6
848S31.9Very low35.4Very low110 Ų110138.7 Ų138.777%0.76976%0.761SS**  trans-110.8-152.2-168.657.20000110.4
849P41.6Very low35.5Very low107 Ų107137.6 Ų137.670%0.69576%0.759SS**  cis-142.3-165.3-10.927.9-0.6000115.5
850V32.6Very low35.6Very low126 Ų126138 Ų13876%0.76477%0.765SS**  trans65.1133.6155.9-140.10000122
851S32.9Very low35.8Very low96 Ų96137 Ų13767%0.67176%0.76SS**  145117119.3-62.90000119
852L34.2Very low36.2Very low145 Ų145137.2 Ų137.276%0.75975%0.753SS**  trans62123.5130.9-62.2166.3000125
853D34.2Very low36.3Very low131 Ų131141.6 Ų141.670%0.70175%0.753SS**  trans55.8132.7130.1-59-0.9000125.1
854R38.1Very low36.5Very low240 Ų240140 Ų14091%0.90675%0.753SS**  -175.6112.3112.9-100166.6179.9-165.7-0.8116.7
855N36.4Very low36.4Very low133 Ų133142.4 Ų142.471%0.71176%0.758SS**  trans22.8143.2134.3-63-6.6000125.3
856N35.2Very low36.7Very low139 Ų139143.8 Ų143.874%0.74377%0.766SS**  trans75.9125.4138.9-67.94.5000123.3
857D38.6Very low36.7Very low143 Ų143137.9 Ų137.977%0.76576%0.756SS**  159.6156.2118.7-88.2-8.3000111.5
858L38Very low36.8Very low144 Ų144138 Ų13875%0.75476%0.756SS**  cis-170.5173.5-39.1-131.2177.7000108
859I37.3Very low37.2Very low150 Ų150137.6 Ų137.677%0.76975%0.753SS**  trans88.1137163.6-60.7154000118.9
860C34.1Very low37.1Very low116 Ų116139 Ų13978%0.78476%0.76SS**  trans-112-166.6-170.7-53.80000113.2
861K39.5Very low37.4Very low182 Ų182139.3 Ų139.379%0.79176%0.762SS**  trans141.8142.1146.5-77.1-168.7167.7-156.60112.3
862D40.1Very low37.6Very low119 Ų119139.4 Ų139.464%0.63676%0.762SS**  cis-157.9146.9-15.8-86.3-32.5000108.2
863E39.9Very low37.5Very low167 Ų167143.2 Ų143.278%0.7877%0.767SS**  trans45.9156.2148.4-56.9-166.5153.400122
864C37.7Very low37.6Very low120 Ų120144.4 Ų144.481%0.81177%0.771SS**  cis-138.5170.926.1-52.10000115.3
865L35.3Very low37.5Very low145 Ų145139.4 Ų139.476%0.75976%0.761SS**  trans-75.9178.5178.4-73.973.9000112.3
866V39.6Very low37.6Very low142 Ų142137.6 Ų137.686%0.86176%0.759SS**  cis-161.3149.846.8173.20000113
867G38.1Very low37.6Very low57 Ų57137.3 Ų137.359%0.58876%0.757SS**  trans97.696.5158.400000115.6
868H38.1Very low37.7Very low185 Ų185136.4 Ų136.486%0.85675%0.753SS**  68.4132.466.4-67.4-129.8000113.5
869S39.7Very low37.6Very low102 Ų102138 Ų13871%0.71376%0.756SS**  cis-157.1152.49.343.20000114.4
870V39.8Very low37.4Very low137 Ų137135.1 Ų135.183%0.8375%0.75SS**  trans66.6153.8147.6162.90000116.5
871V39.6Very low37.6Very low133 Ų133139.1 Ų139.181%0.80675%0.754SS**  cis-118.6170.66.4-160.70000112.1
872S35.3Very low37.4Very low98 Ų98136.9 Ų136.969%0.68576%0.755SS**  trans-66.8159165.9-540000114
873R32.5Very low37.6Very low225 Ų225136.8 Ų136.885%0.84976%0.761SS**  cis82.9121.827.5-74.7-173.4172.1-178.7-1.8117.6
874I37.7Very low37.5Very low156 Ų156136.5 Ų136.580%0.876%0.759SS**  trans-176.4113.7142.3-90.2147.9000103.6
875I34.2Very low37.4Very low134 Ų134139.4 Ų139.469%0.68776%0.763SS**  70.5118.464.6-55.2164.1000108.9
876S38.3Very low37.8Very low96 Ų96141.6 Ų141.667%0.67177%0.767SS**  cis-154.8159.147.3-44.80000114.7
877N36.9Very low37.7Very low132 Ų132144.8 Ų144.871%0.70677%0.769SS**  53.5145.5129.2-68.646.9000122.8
878D39.1Very low37.8Very low125 Ų125148.1 Ų148.167%0.66878%0.778SS**  cis-147.9138.7-7.5-81.7-36.8000108
879E36.7Very low37.8Very low177 Ų177149.3 Ų149.383%0.82778%0.78SS**  44.4140.293.7-68.8-132.6121.900117.6
880S34.3Very low37.9Very low90 Ų90150.8 Ų150.863%0.62979%0.785SS**  cis-169.1161-18.163.70000110.2
881F36.8Very low37.9Very low200 Ų200153.8 Ų153.888%0.87779%0.787SS**  trans-168.7119146.1-128.5-86.9000112.8
882V35Very low37.7Very low135 Ų135157.7 Ų157.782%0.81879%0.793SS**  trans-150129176.4177.20000111.6
883P45Very low38Very low117 Ų117159.9 Ų159.976%0.7679%0.792SS**  trans-100.4105.517034-28.3000114.1
884H37.5Very low38.2Very low161 Ų161158.8 Ų158.875%0.74579%0.794SS**  trans60.290.3132.1-128.9-47000121.2
885M35.4Very low38.4Very low181 Ų181159.5 Ų159.589%0.89279%0.791SS**  trans-83.3133.4154.2-65.7-159.989.800111.8
886K44.8Very low38.8Very low191 Ų191161.4 Ų161.483%0.8380%0.797SS**  trans-90.3121169.7-73.8-178.3178.6174.50110.8V888K886-V888 PolarHBondContact O-N 2.92Å
887K36.8Very low38.8Very low208 Ų208166.1 Ų166.190%0.90481%0.805SS**  trans-77.8115.6-177.9-68.4170.2179.5167.50111.6
888V40.9Very low39Very low128 Ų128169.5 Ų169.578%0.77681%0.813SS**  trans-102.6120.9166.9179.70000110K886 V890K886-V888 PolarHBondContact O-N 2.92Å; V888-V890 PolarHBondContact O-N 3.5Å
889K37.4Very low39Very low209 Ų209170.8 Ų170.891%0.90982%0.815SS**  trans-79.6113.2175.5-69.1175179.6171.80110.1
890V41.4Very low39.1Very low134 Ų134172.5 Ų172.581%0.81282%0.82SS**  trans-100.4130.9166.3-177.10000110.1V888V888-V890 PolarHBondContact O-N 3.5Å
891K41.2Very low39.3Very low200 Ų200176.1 Ų176.187%0.8783%0.826SS**  trans-77132.6-173-130.7171.4-177.5176.30110.5E893K891-E893 PolarHBondContact O-N 3.03Å
892K35.6Very low39.4Very low215 Ų215175.8 Ų175.894%0.93583%0.825SS**  trans-66.8111.5167.4-86.6179.4174.4171.70109.5
893E40.8Very low39.4Very low144 Ų144177 Ų17767%0.67382%0.821SS**  trans-111.7125.8169.3-154.2-172.8122.400110.8K891 K895K891-E893 PolarHBondContact O-N 3.03Å; E893-K895 WeakPolarHBondContact OE1-CE 3.42Å; E893-K895 IonicContact OE1-NZ 3.67Å; E893-K895 PolarHBondContact OE1-NZ 3.34Å
894K37.6Very low39.1Very low202 Ų202175.6 Ų175.688%0.87881%0.814SS**  trans-84.1112.9179.9-64.6175.6-179.31750109.6
895K41.6Very low39.2Very low171 Ų171174.5 Ų174.574%0.74381%0.814SS**  trans-122.7130.3168-86.1169.3170.8150.40112.2E893E893-K895 WeakPolarHBondContact OE1-CE 3.42Å; E893-K895 IonicContact OE1-NZ 3.67Å; E893-K895 PolarHBondContact OE1-NZ 3.34Å
896H42.5Very low39.3Very low174 Ų174174.5 Ų174.581%0.80681%0.809SS**  trans-58.2146.6-157-69.6-115.5000116.4K898H896-K898 PolarHBondContact O-N 3.44Å; H896-K898 VanDerWaalsContact O-N 3.11Å
897K38.6Very low38.9Very low195 Ų195177.4 Ų177.485%0.84881%0.814SS**  trans-54.8112156.6-78.8-180173.7177.20109.4
898K41Very low38.8Very low202 Ų202171 Ų17188%0.87880%0.8SS**  trans-93.3116.2158.5-81.7-170.7173.2-177.80109H896 K900H896-K898 PolarHBondContact O-N 3.44Å; H896-K898 VanDerWaalsContact O-N 3.11Å; K898-K900 PolarHBondContact O-N 2.93Å
899H39.2Very low38.4Very low153 Ų153171.2 Ų171.271%0.70881%0.806SS**  trans-65125.2175.8-82.8-130.1000110.3H901H899-H901 PolarHBondContact O-N 3.19Å; H899-H901 VanDerWaalsContact O-N 3.15Å
900K38.4Very low38.2Very low212 Ų212167.7 Ų167.792%0.92280%0.795SS**  trans-75.795.2160-85-175.8175.5174.20108.4K898 K902K898-K900 PolarHBondContact O-N 2.93Å; K900-K902 PolarHBondContact O-N 2.89Å
901H38.5Very low37.8Very low166 Ų166170.5 Ų170.577%0.76980%0.8SS**  trans-57.3119.2162.2-92.3-101.3000108.8H899 H903H899-H901 PolarHBondContact O-N 3.19Å; H899-H901 VanDerWaalsContact O-N 3.15Å; H901-H903 PolarHBondContact O-N 3.37Å
902K37.6Very low37.5Very low193 Ų193166.7 Ų166.784%0.83979%0.788SS**  trans-72.4115.2154.5-89.3-176.5171.8178.70106.5K900 S904K900-K902 PolarHBondContact O-N 2.89Å; K902-S904 PolarHBondContact O-N 3.49Å
903H36.4Very low37.4Very low162 Ų162164 Ų16475%0.7578%0.784SS**  trans-63.1107156.9-110.2-96.3000107.2H901 D905H901-H903 PolarHBondContact O-N 3.37Å; H903-D905 IonicContact CE1-OD1 3.77Å; H903-D905 IonicContact CG-OD1 2.71Å; H903-D905 IonicContact ND1-OD1 2.65Å; H903-D905 PolarHBondContact ND1-OD1 3.09Å
904S37.4Very low37.2Very low86 Ų86164.2 Ų164.260%0.60179%0.789SS**  trans-109.3100.716259.40000106K902 K906K902-S904 PolarHBondContact O-N 3.49Å; S904-K906 PolarHBondContact O-N 2.9Å
905D39.2Very low37.3Very low139 Ų139159.6 Ų159.674%0.74378%0.783SS**  trans-73.572-175.6-59.2-34.3000110.7H903 R907H903-D905 IonicContact CE1-OD1 3.77Å; H903-D905 IonicContact CG-OD1 2.71Å; H903-D905 IonicContact ND1-OD1 2.65Å; H903-D905 PolarHBondContact ND1-OD1 3.09Å; D905-R907 PolarHBondContact O-N 3.02Å
906K38.5Very low37Very low181 Ų181156.7 Ų156.779%0.78778%0.779SS**  trans-75.7102.4165.4-72.7-173.9175.4-1750107.6S904 A908S904-K906 PolarHBondContact O-N 2.9Å; K906-A908 PolarHBondContact O-N 3.09Å
907R36.4Very low36.6Very low252 Ų252156.2 Ų156.295%0.95178%0.782SS**  trans-62.788.8150.7-82.8-175.6170.2177.9-3.6107.8D905 C909D905-R907 PolarHBondContact O-N 3.02Å; R907-C909 PolarHBondContact O-N 2.85Å
908A33.9Very low36.3Very low73 Ų73153.5 Ų153.560%0.60377%0.773SS**  trans-83.7105.1169.400000107.9K906 I910K906-A908 PolarHBondContact O-N 3.09Å; A908-I910 PolarHBondContact O-N 3.3Å
909C33.1Very low36Very low133 Ų133152 Ų15290%0.89977%0.774SS**  trans-67117.4153.5-660000106.2R907 Q911R907-C909 PolarHBondContact O-N 2.85Å; C909-Q911 PolarHBondContact O-N 3.13Å
910I32.7Very low35.6Very low134 Ų134152.7 Ų152.769%0.68778%0.775SS**  trans-78119.4-179.7-62.2167.5000107.5A908 I912A908-I910 PolarHBondContact O-N 3.3Å; I910-I912 HydrophobicContact CG2-CD1 3.95Å; I910-I912 HydrophobicContact CG2-CG1 3.87Å
911Q34.5Very low35.4Very low193 Ų193150 Ų15090%0.90277%0.768SS**  trans-137.1119.7143.2-115.8168.1-15.300107.3C909C909-Q911 PolarHBondContact O-N 3.13Å
912I33.8Very low35.2Very low121 Ų121148.6 Ų148.662%0.62177%0.766SS**  trans-91.4146.9176.8-62.2162.5000105.5I910I910-I912 HydrophobicContact CG2-CD1 3.95Å; I910-I912 HydrophobicContact CG2-CG1 3.87Å
913D34.4Very low35.1Very low159 Ų159145.4 Ų145.485%0.8577%0.765SS**  -170.3133.8125.2-88.6-21.6000110.9
914D36.6Very low35Very low148 Ų148141 Ų14179%0.79176%0.763SS**  trans-75.5171.5168.2-71.7-67.4000108.7
915S39.8Very low35Very low105 Ų105144.8 Ų144.873%0.73478%0.777SS**  cis-158.1155.831.456.90000114.2
916T34.6Very low34.6Very low110 Ų110144.8 Ų144.868%0.67578%0.782SS**  trans-67.5146.2164.1-49.90000110.4Q918T916-Q918 HydrophobicContact CG2-CG 4.13Å
917N33.9Very low34.4Very low163 Ų163143.3 Ų143.387%0.87279%0.788SS**  trans-144.4147.6146.4-113-33.7000111.1
918Q31.9Very low34.2Very low138 Ų138136 Ų13665%0.64578%0.775SS**  trans-122.9133-171.6-60175.58.300110.9T916T916-Q918 HydrophobicContact CG2-CG 4.13Å
919L34.4Very low33.9Very low172 Ų172138 Ų13890%0.90178%0.783SS**  trans-140.6106.6149.2-68.2176.4000105.5
920F31.5Very low33.8Very low167 Ų167136.3 Ų136.373%0.73277%0.773SS**  75.6116.974-95.5-83.7000114.8
921M33.3Very low33.8Very low156 Ų156136.9 Ų136.977%0.76878%0.778SS**  trans68142.4165.7-47.7-179.181.700116
922N35.9Very low33.7Very low136 Ų136133.2 Ų133.273%0.72777%0.768SS**  cis-151.1165.4-16.8-112.9-1000108.8
923P35.2Very low33.8Very low126 Ų126135.6 Ų135.682%0.81878%0.776SS**  trans-84.9152.2-17134.1-35.5000114.1
924G34.9Very low33.7Very low70 Ų70134.2 Ų134.272%0.72277%0.774SS**  trans-163.1144.317200000113.3
925D35.7Very low33.7Very low165 Ų165132.6 Ų132.688%0.88277%0.774SS**  trans56.2101.9156.4-54.1-18.4000121.4
926T30.7Very low33.5Very low139 Ų139134.5 Ų134.585%0.85378%0.776SS**  trans-74132.8156.449.30000112.1
927V35.5Very low33.8Very low150 Ų150139.3 Ų139.391%0.90979%0.787SS**  trans-135.1145153.1-176.30000109.5
928S31.3Very low33.8Very low97 Ų97140.5 Ų140.568%0.67879%0.785SS**  trans-118.2142.6-168.758.70000114.3
929C28.7Very low34.2Very low115 Ų115142.8 Ų142.878%0.77780%0.795SS**  trans71.5153.2144.8-68.20000122
930S31.1Very low34.3Very low98 Ų98138.9 Ų138.969%0.68579%0.787SS**  trans62.7115.7147.852.80000120.6
931N32.6Very low34.7Very low147 Ų147140 Ų14079%0.78679%0.792SS**  150.1151.1125.8-78-21.4000111.9
932V31.9Very low35Very low115 Ų115140.7 Ų140.770%0.69779%0.791SS**  cis-158.6-167.1-31.192.50000107.6
933E35.9Very low35.5Very low171 Ų171141.6 Ų141.680%0.79979%0.79SS**  trans74123175.4-43.9-163.9163.800116
934V32.9Very low35.8Very low131 Ų131144.4 Ų144.479%0.79479%0.789SS**  cis82.9100.420.2-168.30000115.7
935S35.9Very low36Very low114 Ų114149.7 Ų149.780%0.79779%0.792SS**  172.3147.1129-80.80000113.8
936D35Very low36.3Very low144 Ų144150.3 Ų150.377%0.7779%0.79SS**  trans-69.5156.2171.7-60.9-97.6000114.3
937K41.5Very low36.7Very low211 Ų211152.5 Ų152.592%0.91779%0.788SS**  -154.6141.2128.1-105.3135.3-167168.70113.8
938K35Very low36.9Very low189 Ų189152.6 Ų152.682%0.82278%0.776SS**  trans-78.8153.1179.5-57.4156.6-176.7167.50110.1
939H40.2Very low37.2Very low186 Ų186156.6 Ų156.686%0.86178%0.783SS**  -157.1140.2127.7-115.2-69.6000112.9
940A36.3Very low37.7Very low89 Ų89160 Ų16074%0.73679%0.785SS**  trans-131.4142.7179.300000111.4
941K40.1Very low37.9Very low192 Ų192164 Ų16484%0.83579%0.793SS**  trans-175.9153.8168.2-99.9160.5-179.2179.50107.6
942K39.8Very low38.2Very low170 Ų170160.7 Ų160.774%0.73979%0.793SS**  cis-176.3167.1-36.7-128.1-179.81791790107.2
943H45Very low38.3Very low155 Ų155162.3 Ų162.372%0.71880%0.798SS**  trans72148.8169.4-53.2-63.7000116.9
944K42.5Very low38.5Very low184 Ų184163.1 Ų163.180%0.880%0.798SS**  cis-146.8154.9-14.5-133.6174.3177.4179.10110.3
945K38.3Very low38.7Very low181 Ų181164.9 Ų164.979%0.78780%0.798SS**  trans-72162.2167.2-57.4170.4-179.9173.90109.8
946H42.3Very low39.1Very low179 Ų179166.2 Ų166.283%0.82980%0.796SS**  -162.9179.5108-106.2-81.1000111.5
947K39.2Very low39.3Very low185 Ų185167.9 Ų167.980%0.80480%0.796SS**  trans-155.6159.7-157-169.5-173.2179.9175.30110.9
948K39.3Very low39.3Very low151 Ų151166.3 Ų166.366%0.65779%0.79SS**  trans93.5143.6158.7-72.3-179.9151.8-173.60119.3
949H38.9Very low39.4Very low182 Ų182164.9 Ų164.984%0.84379%0.786SS**  trans74.6146.2143.1-70.5-16.6000118.4
950K39Very low39.6Very low186 Ų186162.2 Ų162.281%0.80978%0.782SS**  cis-162170.2-9.4-169.7175.7178.5-168.70109.6
951H35.2Very low39.7Very low183 Ų183164.8 Ų164.885%0.84778%0.784SS**  trans-56.6157.9177.4-67.3-90.7000116.6
952G37.3Very low39.8Very low76 Ų76159.7 Ų159.778%0.78477%0.772SS**  trans-162.6142.3157.900000112
953N34.2Very low39.9Very low150 Ų150158.5 Ų158.580%0.80277%0.774SS**  trans-102.8152.8-178.2-79.23.9000112.9
954K40.3Very low39.9Very low188 Ų188157.5 Ų157.582%0.81778%0.778SS**  trans168.5132.3132.7-91.2165.2178.4-170.10108
955E37.9Very low39.7Very low167 Ų167156.6 Ų156.678%0.7878%0.782SS**  68.897.452-68.3-166.7135.800114.7
956D43Very low39.8Very low143 Ų143152.9 Ų152.977%0.76578%0.779SS**  trans171.7152144.5-91.9-32.4000106.5
957K40.6Very low39.8Very low178 Ų178149.5 Ų149.577%0.77478%0.776SS**  cis171.6165.8-28.4-115.7-177.1-168.7157.20104.9
958K40.8Very low39.8Very low178 Ų178146.4 Ų146.477%0.77477%0.772SS**  trans75.4123.4178.7-56.7-152.2161.1-167.10114.7
959E37.7Very low39.9Very low159 Ų159146.9 Ų146.974%0.74378%0.777SS**  cis104.211636.8-83.8171.9148.200110
960V44Very low39.5Very low130 Ų130144.7 Ų144.779%0.78878%0.78SS**  trans-178.1107.8140.81550000107.5
961N37.8Very low39.6Very low144 Ų144142.3 Ų142.377%0.7778%0.775SS**  30.7146.6126.6-51.9-7.2000120.6
962S42.4Very low39.8Very low84 Ų84138.5 Ų138.559%0.58777%0.769SS**  cis-171.9173.9-10.448.70000110.7
963D42.1Very low40Very low145 Ų145142.3 Ų142.378%0.77577%0.771SS**  trans68.3152.8159-43.1-49.8000117.9
964V44.7Very low40.4Very low134 Ų134140.3 Ų140.381%0.81276%0.76SS**  cis-129.3147.27.2174.50000110.6
965N38.1Very low40.6Very low165 Ų165139.3 Ų139.388%0.88276%0.756SS**  trans-101.8134171.9-104.1-31.4000112.8
966S41.9Very low40.9Very low103 Ų103138.5 Ų138.572%0.7276%0.755SS**  trans-161.9130.4148.854.40000107.6
967S41.5Very low41Very low109 Ų109138.6 Ų138.676%0.76276%0.755SS**  cis65.9132.247.7-1420000111.1
968V40.1Very low41.2Very low120 Ų120135.3 Ų135.373%0.72775%0.75SS**  cis-134.817027.5174.70000111.8
969Q40.4Very low41.4Very low161 Ų161134 Ų13475%0.75275%0.752SS**  trans-54.7150.8174.4-58.5144.9-44.900114.6
970C31.5Very low41.8Very low135 Ų135135.5 Ų135.591%0.91276%0.759SS**  trans-92117.4157.9-64.90000110.1
971I41.1Very low41.6Very low137 Ų137137.7 Ų137.770%0.70377%0.765SS**  trans-128.5117.5166.1-67.8179.3000108.9
972S38.5Very low41.9Very low102 Ų102140 Ų14071%0.71379%0.792SS**  trans43.5117.8150.5-57.60000121.8
973L40.5Very low41.9Very low157 Ų157142.8 Ų142.882%0.82280%0.802SS**  trans91.2144.2137.1-65.8165.3000121.4
974D42.7Very low41.8Very low108 Ų108142.6 Ų142.658%0.57880%0.804SS**  trans80.7119.3146-78.911.3000123.7
975K45.2Very low41.7Very low167 Ų167143.1 Ų143.173%0.72680%0.803SS**  trans70.9105139.9-62.7159.2-173.5146.50117.1
976I45.4Very low41.9Very low150 Ų150141.8 Ų141.877%0.76980%0.799SS**  94.8145.773.8-81166.3000112.6
977N44.9Very low41.9Very low144 Ų144144.3 Ų144.377%0.7780%0.803SS**  trans73.3126.3-171.4-68-12.2000115.5
978V44.4Very low41.9Very low110 Ų110146.6 Ų146.667%0.66781%0.806SS**  cis97.7112.522.41780000113.3
979N44Very low42.1Very low150 Ų150148.5 Ų148.580%0.80281%0.812SS**  trans64.8149172.4-53.7-13.5000114.7
980E47.1Very low42.2Very low191 Ų191147.5 Ų147.589%0.89382%0.816SS**  cis-129.4-165.316.6-71.9-176.811600113.2
981L40.2Very low43.1Very low175 Ų175148.6 Ų148.692%0.91681%0.808SS**  trans-95.8150.7-175.3-63.190.2000113.6
982S42.8Very low43.2Very low192 Ų192149.6 Ų149.6100%1.34382%0.818SS**  trans-1440152.767.30000109.9

Retrieved 982 of 982 residues in 146.2 ms (Link to these results)

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