A0A3Q0KSI8_SCHMA Loading...

protein-serine/threonine phosphatase

AlphaFold DB , UniProt , Accession A0A3Q0KSI8, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 697 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
1M51.9Low86Confident151 Ų15189.8 Ų89.874%0.74450%0.499SS*.  0138.70-68.3166.9-174.700108.3D569M1-D569 WeakPolarHBondContact CE-O 3.32Å
2G62Low86.9Confident42 Ų4285.8 Ų85.843%0.43347%0.472SS..  trans-69.1175173.200000112.2
3A80.9Confident87.7Confident72 Ų7288.8 Ų88.860%0.59549%0.485SS*.PPolyproline II helixtrans-67.8142.7170.100000110.4M34A3-M34 HydrophobicContact CB-CG 3.97Å; A3-M34 WeakPolarHBondContact O-CG 3.36Å
4Y89.1Confident88.4Confident61 Ų6185.1 Ų85.124%0.23947%0.469CS..EExtended strand (participates in β ladder)trans-100.2151172.4-60.6-58000111.6W32 T566 C573Y4-W32 CarbonylContact C-O 3.55Å; Y4-W32 VanDerWaalsContact CA-O 3.32Å; Y4-W32 WeakPolarHBondContact CA-O 3.4Å; Y4-W32 HydrophobicContact CD1-CB 3.93Å; Y4-W32 HydrophobicContact CG-CB 4.48Å; Y4-T566 HydrophobicContact CD1-CG2 4.37Å; Y4-T566 HydrophobicContact CD2-CG2 3.72Å; Y4-T566 HydrophobicContact CE2-CG2 4.39Å; Y4-T566 HydrophobicContact CG-CG2 3.72Å; Y4-C573 HydrophobicContact CD1-CB 4.25Å; Y4-C573 HydrophobicContact CE1-CB 3.55Å
5M90.8Very high88.9Confident54 Ų5485.3 Ų85.327%0.26647%0.47SS..EExtended strand (participates in β ladder)trans-70.9159.1167.4-66.9-174.860.400111.1K7 K9 Q30 W32 M34M5-K7 WeakPolarHBondContact CB-O 3.38Å; M5-K7 PolarHBondContact O-N 3.09Å; M5-K9 HydrophobicContact CE-CG 4.03Å; M5-K9 HydrophobicContact SD-CG 4.05Å; M5-Q30 PolarHBondContact SD-NE2 2.76Å; M5-Q30 VanDerWaalsContact SD-NE2 3.36Å; M5-W32 PolarHBondContact N-O 2.69Å; M5-M34 HydrophobicContact CG-SD 3.82Å
6S91.5Very high89.3Confident119 Ų11982.8 Ų82.883%0.83246%0.455SS*.EExtended strand (participates in β ladder)trans-69.9-13.8175.4570000114.3
7K93.8Very high89.7Confident157 Ų15778.9 Ų78.968%0.68344%0.439SS*.EExtended strand (participates in β ladder)trans-152.8150173.5-66.3-170.3178.8-177.80108.4M5M5-K7 WeakPolarHBondContact CB-O 3.38Å; M5-K7 PolarHBondContact O-N 3.09Å
8P95.6Very high89.9Confident35 Ų3576.6 Ų76.623%0.22743%0.431CS..EExtended strand (participates in β ladder)trans-74.3148.6178.829.4-30.8000111.5T10 G31 W32 L562P8-T10 HydrophobicContact CB-CG2 4.02Å; P8-T10 HydrophobicContact CG-CG2 3.81Å; P8-T10 PolarHBondContact O-N 2.87Å; P8-G31 CarbonylContact C-O 3.59Å; P8-G31 WeakPolarHBondContact CA-O 3.19Å; P8-G31 WeakPolarHBondContact CB-O 3.33Å; P8-W32 HydrophobicContact CB-CD2 3.82Å; P8-W32 HydrophobicContact CB-CE3 4.46Å; P8-W32 HydrophobicContact CB-CG 3.86Å; P8-W32 HydrophobicContact CG-CD2 4.07Å; P8-W32 HydrophobicContact CG-CH2 4.41Å; P8-W32 HydrophobicContact CG-CZ2 3.85Å; P8-L562 HydrophobicContact CB-CD1 4.09Å; P8-L562 HydrophobicContact CG-CD1 4.49Å; P8-L562 HydrophobicContact CG-CD2 4.42Å
9K96.2Very high90Very high62 Ų6273.2 Ų73.227%0.2741%0.412SS..EExtended strand (participates in β ladder)trans-85.3102.1163.2-74.5-162-166.9179.80108.6M5 Q30 G31 E126M5-K9 HydrophobicContact CE-CG 4.03Å; M5-K9 HydrophobicContact SD-CG 4.05Å; K9-Q30 HydrophobicContact CB-CB 3.99Å; K9-Q30 HydrophobicContact CB-CG 4.32Å; K9-G31 PolarHBondContact N-O 3.34Å; K9-G31 PolarHBondContact O-N 2.83Å; K9-G31 VanDerWaalsContact O-N 3.17Å; K9-E126 IonicContact NZ-OE1 3.64Å; K9-E126 PolarHBondContact NZ-OE1 2.79Å; K9-E126 IonicContact NZ-OE2 3Å; K9-E126 PolarHBondContact NZ-OE2 2.96Å
10T96.9Very high89.8Confident70 Ų7077.7 Ų77.743%0.42943%0.43SS..EExtended strand (participates in β ladder)trans-97.312.6-175.768.80000113.8P8 L562P8-T10 HydrophobicContact CB-CG2 4.02Å; P8-T10 HydrophobicContact CG-CG2 3.81Å; P8-T10 PolarHBondContact O-N 2.87Å; T10-L562 HydrophobicContact CG2-CD2 3.55Å
11E97.2Very high89.8Confident165 Ų16575.2 Ų75.277%0.77141%0.414SS*.EExtended strand (participates in β ladder)trans-71.1131.3172.1-175.8166-167.400109.1
12K97.2Very high91.8Very high41 Ų4168.1 Ų68.118%0.17838%0.379CS..EExtended strand (participates in β ladder)trans-108.9121.3-175.8-62-172.2179.177.80109.3M29 H555 F558 D559K12-M29 HydrophobicContact CD-SD 4.43Å; K12-M29 HydrophobicContact CG-CB 4.3Å; K12-M29 HydrophobicContact CG-CG 4.3Å; K12-M29 HydrophobicContact CG-SD 3.87Å; K12-H555 HydrophobicContact CD-CB 3.87Å; K12-H555 WeakPolarHBondContact CE-O 3.43Å; K12-F558 HydrophobicContact CD-CB 4.37Å; K12-F558 HydrophobicContact CD-CD2 4.25Å; K12-F558 VanDerWaalsContact CE-CB 3.49Å; K12-F558 HydrophobicContact CG-CD2 4.44Å; K12-D559 IonicContact NZ-OD1 3.19Å; K12-D559 PolarHBondContact NZ-OD1 3.48Å; K12-D559 IonicContact NZ-OD2 2.73Å; K12-D559 PolarHBondContact NZ-OD2 2.88Å; K12-D559 VanDerWaalsContact NZ-OD2 3.17Å
13I97.2Very high93.5Very high125 Ų12566.1 Ų66.164%0.64136%0.358SS*.EExtended strand (participates in β ladder)trans-96.9129.1172-58.1175.5000106.9C27 S28I13-C27 CarbonylContact O-C 3.56Å; I13-C27 VanDerWaalsContact O-CA 3.3Å; I13-C27 WeakPolarHBondContact O-CA 3.44Å; I13-S28 PolarHBondContact N-O 2.93Å; I13-S28 PolarHBondContact O-N 3.13Å
14S97.1Very high94.3Very high37 Ų3763.1 Ų63.126%0.25933%0.332SS..EExtended strand (participates in β ladder)trans-135.1146.3-179.3-56.70000111.8S26 C27 H555S14-S26 WeakPolarHBondContact CA-O 3.45Å; S14-S26 WeakPolarHBondContact CB-O 3.24Å; S14-S26 PolarHBondContact OG-O 3.26Å; S14-C27 PolarHBondContact OG-SG 2.9Å; S14-C27 VanDerWaalsContact OG-SG 3.39Å; S14-H555 PolarHBondContact OG-NE2 3.34Å
15D96.5Very high94.7Very high89 Ų8960.2 Ų60.248%0.47632%0.32SS..EExtended strand (participates in β ladder)trans-129.9145.5171-171.333.3000109.5Y24 S26D15-Y24 PolarHBondContact OD2-OH 3.18Å; D15-S26 PolarHBondContact N-O 2.69Å; D15-S26 PolarHBondContact O-N 2.79Å; D15-S26 PolarHBondContact O-OG 3.5Å
16D95.9Very high95.1Very high44 Ų4457.7 Ų57.724%0.23531%0.308CS..EExtended strand (participates in β ladder)trans-138147.6-175-47.8-63.4000110.8S25 R551D16-S25 WeakPolarHBondContact OD1-CA 3.27Å; D16-S25 WeakPolarHBondContact OD1-CB 3.46Å; D16-S25 PolarHBondContact OD1-OG 3.25Å; D16-R551 WeakPolarHBondContact OD2-CD 3.34Å; D16-R551 IonicContact OD2-CZ 3.55Å; D16-R551 IonicContact OD2-NE 2.77Å; D16-R551 IonicContact OD2-NH1 3.48Å; D16-R551 PolarHBondContact OD2-NH1 3Å
17G95.1Very high95.4Very high18 Ų1852 Ų5219%0.18627%0.268CS..EExtended strand (participates in β ladder)trans-167.6-178.8175.500000114.1S23 Y24G17-S23 CarbonylContact O-C 3.5Å; G17-S23 WeakPolarHBondContact O-CA 3.34Å; G17-Y24 VanDerWaalsContact N-CZ 3.35Å; G17-Y24 PolarHBondContact N-O 3.02Å; G17-Y24 VanDerWaalsContact O-CD1 3.3Å; G17-Y24 WeakPolarHBondContact O-CD1 3.45Å; G17-Y24 PolarHBondContact O-N 3.48Å
18A94.4Very high95.6Very high36 Ų3645.1 Ų45.130%0.29824%0.24SC..EExtended strand (participates in β ladder)trans-154.4163.5-179.600000111.5L22 K543A18-L22 CarbonylContact C-O 3.59Å; A18-L22 WeakPolarHBondContact CA-O 3.41Å; A18-L22 WeakPolarHBondContact CB-O 3.3Å; A18-K543 HydrophobicContact CB-CD 4.44Å
19N91.2Very high95.7Very high13 Ų1343.6 Ų43.67%0.0723%0.23CC..  trans-124.4-145164.269.421.2000110W21 L22 P44 N45 S53 K543N19-W21 PolarHBondContact OD1-N 3.35Å; N19-L22 HydrophobicContact CB-CD1 4.39Å; N19-L22 PolarHBondContact N-O 2.92Å; N19-L22 WeakPolarHBondContact OD1-CG 3.31Å; N19-L22 PolarHBondContact OD1-N 3.4Å; N19-P44 HydrophobicContact CB-CB 4.23Å; N19-P44 PolarHBondContact ND2-O 3.43Å; N19-N45 WeakPolarHBondContact CB-OD1 3.4Å; N19-S53 PolarHBondContact ND2-OG 3.33Å; N19-K543 PolarHBondContact O-NZ 3.27Å
20Q85.8Confident95.8Very high163 Ų16341.8 Ų41.876%0.76222%0.222SC*.SBendtrans-76.4-30.6179.2-63.2176.438.900113
21W89.8Confident95.8Very high26 Ų2638.4 Ų38.410%0.09820%0.201CC..SBendtrans-130.5-10.8-165.951.4-95000114.8N19 S53 L377 P379 V384 D584 N585 L586N19-W21 PolarHBondContact OD1-N 3.35Å; W21-S53 WeakPolarHBondContact CZ2-OG 3.15Å; W21-L377 HydrophobicContact CH2-CB 3.67Å; W21-L377 HydrophobicContact CH2-CD2 3.83Å; W21-L377 HydrophobicContact CH2-CG 4.35Å; W21-L377 HydrophobicContact CZ3-CB 4.39Å; W21-L377 HydrophobicContact CZ3-CD2 3.72Å; W21-P379 HydrophobicContact CZ2-CG 4.46Å; W21-V384 HydrophobicContact CE3-CG2 4.43Å; W21-V384 HydrophobicContact CH2-CG1 4.03Å; W21-V384 HydrophobicContact CZ3-CG1 4Å; W21-V384 HydrophobicContact CZ3-CG2 4.44Å; W21-D584 PolarHBondContact O-N 2.68Å; W21-N585 WeakPolarHBondContact CB-O 3.31Å; W21-N585 PolarHBondContact O-N 3.37Å; W21-L586 HydrophobicContact CE3-CD2 3.87Å; W21-L586 HydrophobicContact CZ3-CD2 4.26Å
22L94.6Very high95.7Very high1 Ų131.6 Ų31.61%0.00517%0.169CC..EExtended strand (participates in β ladder)trans-130.7159.6169.157.566.1000113.4A18 N19 P44 F55 L377 V581 R582 F583A18-L22 CarbonylContact C-O 3.59Å; A18-L22 WeakPolarHBondContact CA-O 3.41Å; A18-L22 WeakPolarHBondContact CB-O 3.3Å; N19-L22 HydrophobicContact CB-CD1 4.39Å; N19-L22 PolarHBondContact N-O 2.92Å; N19-L22 WeakPolarHBondContact OD1-CG 3.31Å; N19-L22 PolarHBondContact OD1-N 3.4Å; L22-P44 HydrophobicContact CD1-CB 3.84Å; L22-F55 HydrophobicContact CD1-CZ 4.24Å; L22-F55 HydrophobicContact CD2-CE2 3.84Å; L22-F55 HydrophobicContact CD2-CZ 4.1Å; L22-L377 HydrophobicContact CD2-CD2 4.36Å; L22-V581 HydrophobicContact CB-CG1 4.16Å; L22-V581 HydrophobicContact CD2-CG1 3.58Å; L22-V581 HydrophobicContact CG-CG1 4.34Å; L22-R582 CarbonylContact C-O 3.47Å; L22-R582 WeakPolarHBondContact CA-O 2.77Å; L22-R582 WeakPolarHBondContact CB-O 3.2Å; L22-F583 HydrophobicContact CB-CD1 4.39Å
23S96.8Very high95.6Very high0 Ų031.6 Ų31.60%017%0.168CC..EExtended strand (participates in β ladder)trans-125.8156.4161.846.50000109.1G17 S546 V581 R582 D584G17-S23 CarbonylContact O-C 3.5Å; G17-S23 WeakPolarHBondContact O-CA 3.34Å; S23-S546 PolarHBondContact OG-OG 2.69Å; S23-V581 CarbonylContact O-C 3.52Å; S23-R582 PolarHBondContact N-O 3.41Å; S23-R582 PolarHBondContact O-N 2.88Å; S23-D584 WeakPolarHBondContact CB-OD2 3.29Å; S23-D584 PolarHBondContact N-OD2 3.18Å; S23-D584 VanDerWaalsContact OG-CG 3.31Å; S23-D584 PolarHBondContact OG-OD1 2.97Å; S23-D584 PolarHBondContact OG-OD2 3.02Å
24Y97.9Very high95.3Very high10 Ų1029.9 Ų29.94%0.03916%0.158CC..EExtended strand (participates in β ladder)trans-143.9161.8177.578.6-92.4000112.1D15 G17 C42 P44 F55 S547 I580D15-Y24 PolarHBondContact OD2-OH 3.18Å; G17-Y24 VanDerWaalsContact N-CZ 3.35Å; G17-Y24 PolarHBondContact N-O 3.02Å; G17-Y24 VanDerWaalsContact O-CD1 3.3Å; G17-Y24 WeakPolarHBondContact O-CD1 3.45Å; G17-Y24 PolarHBondContact O-N 3.48Å; Y24-C42 HydrophobicContact CD2-CB 3.91Å; Y24-C42 HydrophobicContact CE1-CB 4.28Å; Y24-C42 HydrophobicContact CE2-CB 3.32Å; Y24-C42 PolarHBondContact OH-O 3.43Å; Y24-P44 HydrophobicContact CD1-CB 4.42Å; Y24-P44 HydrophobicContact CE1-CB 4.25Å; Y24-P44 HydrophobicContact CE1-CG 3.87Å; Y24-F55 AromaticContact CD1-CE1 3.79Å; Y24-F55 HydrophobicContact CD1-CE1 3.79Å; Y24-F55 HydrophobicContact CD1-CZ 4.12Å; Y24-F55 HydrophobicContact CD2-CE1 4.29Å; Y24-F55 HydrophobicContact CE1-CE1 4.36Å; Y24-F55 AromaticContact CG-CE1 3.75Å; Y24-F55 HydrophobicContact CG-CE1 3.75Å; Y24-F55 HydrophobicContact CG-CZ 4.36Å; Y24-S547 PolarHBondContact O-OG 3.14Å; Y24-I580 CarbonylContact C-O 3.54Å; Y24-I580 WeakPolarHBondContact CA-O 3.44Å; Y24-I580 WeakPolarHBondContact CB-O 3.24Å
25S98.3Very high95.1Very high0 Ų032.5 Ų32.50%017%0.166CC..EExtended strand (participates in β ladder)trans-136.6141.1159.3-1760000109.5D16 R551 I579 I580D16-S25 WeakPolarHBondContact OD1-CA 3.27Å; D16-S25 WeakPolarHBondContact OD1-CB 3.46Å; D16-S25 PolarHBondContact OD1-OG 3.25Å; S25-R551 WeakPolarHBondContact OG-CA 3.21Å; S25-R551 WeakPolarHBondContact OG-CB 3.43Å; S25-R551 PolarHBondContact OG-N 3.26Å; S25-I579 WeakPolarHBondContact O-CA 3.27Å; S25-I580 PolarHBondContact N-O 3.16Å; S25-I580 PolarHBondContact O-N 3.04Å
26S98.2Very high95.1Very high0 Ų030.5 Ų30.50%015%0.154CC..EExtended strand (participates in β ladder)trans-118.7152.8168.163.90000111S14 D15 H40 C42 C578S14-S26 WeakPolarHBondContact CA-O 3.45Å; S14-S26 WeakPolarHBondContact CB-O 3.24Å; S14-S26 PolarHBondContact OG-O 3.26Å; D15-S26 PolarHBondContact N-O 2.69Å; D15-S26 PolarHBondContact O-N 2.79Å; D15-S26 PolarHBondContact O-OG 3.5Å; S26-H40 PolarHBondContact OG-NE2 2.9Å; S26-C42 VanDerWaalsContact CB-SG 3.58Å; S26-C578 CarbonylContact C-O 3.52Å; S26-C578 VanDerWaalsContact CA-O 3.3Å; S26-C578 WeakPolarHBondContact CA-O 3.15Å
27C98.3Very high95.1Very high0 Ų029.6 Ų29.60%015%0.148CC..EExtended strand (participates in β ladder)trans-145.2141.9177.4-1690000110.2I13 S14 C554 H555 F558 T577 C578I13-C27 CarbonylContact O-C 3.56Å; I13-C27 VanDerWaalsContact O-CA 3.3Å; I13-C27 WeakPolarHBondContact O-CA 3.44Å; S14-C27 PolarHBondContact OG-SG 2.9Å; S14-C27 VanDerWaalsContact OG-SG 3.39Å; C27-C554 HydrophobicContact CB-CB 3.64Å; C27-H555 VanDerWaalsContact SG-CD2 3.56Å; C27-F558 HydrophobicContact CB-CD2 4.5Å; C27-F558 HydrophobicContact CB-CE2 3.86Å; C27-F558 HydrophobicContact CB-CZ 4.08Å; C27-F558 VanDerWaalsContact O-CZ 3.26Å; C27-F558 WeakPolarHBondContact O-CZ 3.45Å; C27-F558 WeakPolarHBondContact SG-CE2 3.31Å; C27-T577 CarbonylContact O-C 3.55Å; C27-T577 VanDerWaalsContact O-CA 3.3Å; C27-T577 WeakPolarHBondContact O-CA 3.43Å; C27-C578 PolarHBondContact N-O 3.24Å; C27-C578 PolarHBondContact O-N 3.01Å
28S98.3Very high95.3Very high13 Ų1329.2 Ų29.29%0.09114%0.142CC..EExtended strand (participates in β ladder)trans-133.3140172.8-71.20000110.8I13 H40 M576 T577I13-S28 PolarHBondContact N-O 2.93Å; I13-S28 PolarHBondContact O-N 3.13Å; S28-H40 PolarHBondContact OG-CE1 2.89Å; S28-H40 PolarHBondContact OG-ND1 3.31Å; S28-M576 CarbonylContact C-O 3.54Å; S28-M576 VanDerWaalsContact CA-O 3.24Å; S28-M576 WeakPolarHBondContact CA-O 3.25Å; S28-T577 WeakPolarHBondContact OG-CG2 3.39Å; S28-T577 PolarHBondContact OG-OG1 3.47Å
29M98Very high95.5Very high3 Ų328 Ų282%0.01513%0.132CC..EExtended strand (participates in β ladder)trans-148.9132.2-179.6-176.8177.875.600109.8K12 G31 F558 L562 M576K12-M29 HydrophobicContact CD-SD 4.43Å; K12-M29 HydrophobicContact CG-CB 4.3Å; K12-M29 HydrophobicContact CG-CG 4.3Å; K12-M29 HydrophobicContact CG-SD 3.87Å; M29-G31 PolarHBondContact O-N 2.72Å; M29-F558 HydrophobicContact CB-CD2 3.53Å; M29-F558 HydrophobicContact CB-CE2 3.73Å; M29-F558 HydrophobicContact CE-CB 3.83Å; M29-F558 HydrophobicContact CE-CD2 4.27Å; M29-F558 HydrophobicContact CE-CG 4.31Å; M29-F558 HydrophobicContact SD-CB 4.32Å; M29-F558 HydrophobicContact SD-CD2 4.33Å; M29-L562 HydrophobicContact CE-CB 4.2Å; M29-L562 HydrophobicContact CE-CD1 4.25Å; M29-L562 HydrophobicContact CE-CD2 4.32Å; M29-L562 HydrophobicContact CE-CG 4.49Å; M29-M576 HydrophobicContact CE-CE 3.41Å; M29-M576 VanDerWaalsContact CE-CE 3.41Å; M29-M576 HydrophobicContact CE-SD 3.83Å; M29-M576 PolarHBondContact N-O 3.41Å; M29-M576 PolarHBondContact O-N 2.77Å
30Q97.2Very high95.8Very high23 Ų2329.7 Ų29.711%0.10714%0.139CC..EExtended strand (participates in β ladder)trans-70.4-29.8-173.8174.7172.9-33.900114M5 K9 R33 M34 Q36 N575M5-Q30 PolarHBondContact SD-NE2 2.76Å; M5-Q30 VanDerWaalsContact SD-NE2 3.36Å; K9-Q30 HydrophobicContact CB-CB 3.99Å; K9-Q30 HydrophobicContact CB-CG 4.32Å; Q30-R33 PolarHBondContact NE2-O 2.75Å; Q30-M34 PolarHBondContact NE2-O 3.19Å; Q30-Q36 HydrophobicContact CB-CB 4.16Å; Q30-Q36 HydrophobicContact CG-CB 4.39Å; Q30-N575 PolarHBondContact O-ND2 2.95Å
31G96.4Very high96.4Very high0 Ų022.8 Ų22.80%011%0.107CC..EExtended strand (participates in β ladder)trans65.1-136.6-178.300000112P8 K9 M29P8-G31 CarbonylContact C-O 3.59Å; P8-G31 WeakPolarHBondContact CA-O 3.19Å; P8-G31 WeakPolarHBondContact CB-O 3.33Å; K9-G31 PolarHBondContact N-O 3.34Å; K9-G31 PolarHBondContact O-N 2.83Å; K9-G31 VanDerWaalsContact O-N 3.17Å; M29-G31 PolarHBondContact O-N 2.72Å
32W96.3Very high96.8Very high22 Ų2222.4 Ų22.48%0.08311%0.108CC..EExtended strand (participates in β ladder)trans-93.6-11.8-174.2-66.785000114.8Y4 M5 P8 A563 N565 T566 C573Y4-W32 CarbonylContact C-O 3.55Å; Y4-W32 VanDerWaalsContact CA-O 3.32Å; Y4-W32 WeakPolarHBondContact CA-O 3.4Å; Y4-W32 HydrophobicContact CD1-CB 3.93Å; Y4-W32 HydrophobicContact CG-CB 4.48Å; M5-W32 PolarHBondContact N-O 2.69Å; P8-W32 HydrophobicContact CB-CD2 3.82Å; P8-W32 HydrophobicContact CB-CE3 4.46Å; P8-W32 HydrophobicContact CB-CG 3.86Å; P8-W32 HydrophobicContact CG-CD2 4.07Å; P8-W32 HydrophobicContact CG-CH2 4.41Å; P8-W32 HydrophobicContact CG-CZ2 3.85Å; W32-A563 PolarHBondContact NE1-O 3.18Å; W32-N565 VanDerWaalsContact CZ2-CA 3.47Å; W32-T566 HydrophobicContact CB-CG2 4.14Å; W32-T566 HydrophobicContact CD2-CG2 3.64Å; W32-T566 HydrophobicContact CE3-CG2 3.44Å; W32-T566 VanDerWaalsContact CE3-CG2 3.44Å; W32-T566 HydrophobicContact CG-CG2 4Å; W32-T566 HydrophobicContact CZ3-CG2 3.97Å; W32-C573 HydrophobicContact CB-CB 4.19Å; W32-C573 WeakPolarHBondContact CB-O 3.05Å; W32-C573 HydrophobicContact CG-CB 4.45Å
33R94.1Very high97Very high41 Ų4124.8 Ų24.816%0.15512%0.121CC..EExtended strand (participates in β ladder)trans-60.9156.6176.4-63.6-64.1-161.590.32.1111.7Q30 H35 E37 D574 N575Q30-R33 PolarHBondContact NE2-O 2.75Å; R33-H35 VanDerWaalsContact C-N 3.3Å; R33-H35 WeakPolarHBondContact CB-O 3.37Å; R33-H35 PolarHBondContact O-N 2.81Å; R33-E37 IonicContact NH1-OE2 3.55Å; R33-E37 PolarHBondContact NH1-OE2 3.48Å; R33-D574 IonicContact CZ-OD1 3.88Å; R33-D574 IonicContact CZ-OD2 3.12Å; R33-D574 VanDerWaalsContact CZ-OD2 3.23Å; R33-D574 VanDerWaalsContact NE-CG 3.29Å; R33-D574 IonicContact NE-OD1 2.69Å; R33-D574 PolarHBondContact NE-OD1 2.9Å; R33-D574 IonicContact NE-OD2 3.54Å; R33-D574 PolarHBondContact NE-OD2 2.79Å; R33-D574 IonicContact NH1-OD1 2.91Å; R33-D574 IonicContact NH2-OD1 2.75Å; R33-D574 PolarHBondContact NH2-OD1 2.74Å; R33-D574 IonicContact NH2-OD2 2.82Å; R33-D574 PolarHBondContact NH2-OD2 3.08Å; R33-N575 WeakPolarHBondContact CB-ND2 3.27Å
34M92Very high96.9Very high89 Ų8925.6 Ų25.644%0.43813%0.126SC..SBendtrans-62.8-32.2177.8-71.3-59.2-59.900114.1A3 M5 Q30A3-M34 HydrophobicContact CB-CG 3.97Å; A3-M34 WeakPolarHBondContact O-CG 3.36Å; M5-M34 HydrophobicContact CG-SD 3.82Å; Q30-M34 PolarHBondContact NE2-O 3.19Å
35H93Very high96.7Very high91 Ų9129 Ų2942%0.42115%0.145SC..SBendtrans-137.6164.6-178.3-48.3107.6000109.5R33 N575R33-H35 VanDerWaalsContact C-N 3.3Å; R33-H35 WeakPolarHBondContact CB-O 3.37Å; R33-H35 PolarHBondContact O-N 2.81Å; H35-N575 PolarHBondContact O-ND2 3.28Å; H35-N575 PolarHBondContact O-OD1 3.1Å
36Q95.6Very high96.6Very high48 Ų4829.7 Ų29.722%0.22415%0.148CC..  trans-87.5111.8162.8177.164.5-18.700108Q30 D38 N575Q30-Q36 HydrophobicContact CB-CB 4.16Å; Q30-Q36 HydrophobicContact CG-CB 4.39Å; Q36-D38 PolarHBondContact NE2-OD2 3.28Å; Q36-N575 PolarHBondContact OE1-ND2 3.01Å; Q36-N575 PolarHBondContact OE1-OD1 3.47Å
37E96.1Very high96.2Very high24 Ų2430.6 Ų30.611%0.11215%0.153CC..  trans-93.5-23.8179.8-60.2-179.690.300111.4R33 G60 G62 G63 A67 N575R33-E37 IonicContact NH1-OE2 3.55Å; R33-E37 PolarHBondContact NH1-OE2 3.48Å; E37-G60 WeakPolarHBondContact CB-O 3.33Å; E37-G62 PolarHBondContact OE1-N 3.01Å; E37-G63 PolarHBondContact OE1-N 2.94Å; E37-A67 WeakPolarHBondContact O-CB 3.34Å; E37-N575 WeakPolarHBondContact CB-OD1 3.49Å; E37-N575 PolarHBondContact N-OD1 2.83Å
38D98.3Very high95.7Very high10 Ų1034.3 Ų34.35%0.05318%0.183CC..  trans-62.6153.8178.1-54.3-16.2000115.2Q36 Y58 N575 T577Q36-D38 PolarHBondContact NE2-OD2 3.28Å; D38-Y58 CarbonylContact C-O 3.58Å; D38-Y58 VanDerWaalsContact CA-O 3.27Å; D38-Y58 WeakPolarHBondContact CA-O 3.21Å; D38-N575 WeakPolarHBondContact OD1-CB 3.41Å; D38-T577 VanDerWaalsContact CB-OG1 3.23Å; D38-T577 WeakPolarHBondContact CB-OG1 3.39Å; D38-T577 VanDerWaalsContact CG-OG1 3.32Å; D38-T577 WeakPolarHBondContact OD2-CB 3.3Å; D38-T577 PolarHBondContact OD2-N 3.11Å; D38-T577 PolarHBondContact OD2-OG1 2.9Å
39A98.5Very high95.1Very high11 Ų1138.6 Ų38.69%0.09121%0.213CC..EExtended strand (participates in β ladder)trans-139.3169.9159.100000111.9Y58 A67 R68 A71A39-Y58 HydrophobicContact CB-CD2 4.19Å; A39-Y58 PolarHBondContact N-O 3.21Å; A39-Y58 PolarHBondContact O-N 3.36Å; A39-A67 HydrophobicContact CB-CB 3.94Å; A39-A67 WeakPolarHBondContact CB-O 3.28Å; A39-R68 HydrophobicContact CB-CG 4.32Å; A39-A71 HydrophobicContact CB-CB 3.8Å
40H98.8Very high94.6Very high49 Ų4942.4 Ų42.423%0.22723%0.233CC..EExtended strand (participates in β ladder)trans-152.1165.3176.260.9-95.9000113.2S26 S28 A56 T577 I579S26-H40 PolarHBondContact OG-NE2 2.9Å; S28-H40 PolarHBondContact OG-CE1 2.89Å; S28-H40 PolarHBondContact OG-ND1 3.31Å; H40-A56 CarbonylContact C-O 3.57Å; H40-A56 WeakPolarHBondContact CA-O 3.22Å; H40-A56 VanDerWaalsContact CB-O 3.23Å; H40-A56 WeakPolarHBondContact CB-O 3.15Å; H40-T577 HydrophobicContact CB-CG2 3.92Å; H40-I579 HydrophobicContact CB-CD1 4.29Å
41N98.7Very high94.1Very high17 Ų1742.4 Ų42.49%0.09124%0.24CC..EExtended strand (participates in β ladder)trans-125.7139.6168.3-70.1129.2000111I43 F54 F55 A56 Y58 A71N41-I43 HydrophobicContact CB-CD1 4.37Å; N41-I43 HydrophobicContact CB-CG1 4.34Å; N41-F54 HydrophobicContact CB-CD1 3.92Å; N41-F54 HydrophobicContact CB-CE1 3.79Å; N41-F55 VanDerWaalsContact O-CA 3.31Å; N41-F55 WeakPolarHBondContact O-CA 3.34Å; N41-A56 HydrophobicContact CB-CB 4.29Å; N41-A56 PolarHBondContact N-O 3.09Å; N41-A56 PolarHBondContact O-N 3.37Å; N41-Y58 VanDerWaalsContact OD1-CE2 3.3Å; N41-Y58 WeakPolarHBondContact OD1-CE2 3.48Å; N41-Y58 PolarHBondContact OD1-OH 3.2Å; N41-A71 PolarHBondContact ND2-O 2.98Å
42C98.5Very high94Very high18 Ų1842.5 Ų42.512%0.12224%0.24CC..EExtended strand (participates in β ladder)trans-135.687172.2-69.90000110.4Y24 S26 P44 F55Y24-C42 HydrophobicContact CD2-CB 3.91Å; Y24-C42 HydrophobicContact CE1-CB 4.28Å; Y24-C42 HydrophobicContact CE2-CB 3.32Å; Y24-C42 PolarHBondContact OH-O 3.43Å; S26-C42 VanDerWaalsContact CB-SG 3.58Å; C42-P44 VanDerWaalsContact O-CD 3.27Å; C42-P44 WeakPolarHBondContact O-CD 3.39Å; C42-F55 HydrophobicContact CB-CD1 4.05Å; C42-F55 HydrophobicContact CB-CE1 4.12Å
43I97.8Very high94Very high52 Ų5241.5 Ų41.527%0.26724%0.236SC..EExtended strand (participates in β ladder)trans-118.383-170.4-44.7177.1000109.1N41 N45 F46 S53 F54 P75N41-I43 HydrophobicContact CB-CD1 4.37Å; N41-I43 HydrophobicContact CB-CG1 4.34Å; I43-N45 PolarHBondContact O-N 3.03Å; I43-N45 VanDerWaalsContact O-N 3.15Å; I43-F46 HydrophobicContact CB-CB 4.27Å; I43-F46 HydrophobicContact CD1-CD2 4.41Å; I43-F46 HydrophobicContact CG2-CB 3.91Å; I43-F46 HydrophobicContact CG2-CD2 4.39Å; I43-F46 PolarHBondContact O-N 3.13Å; I43-S53 WeakPolarHBondContact O-CA 3.32Å; I43-F54 WeakPolarHBondContact CA-O 3.38Å; I43-F54 HydrophobicContact CB-CB 4.36Å; I43-F54 HydrophobicContact CD1-CD1 4.26Å; I43-F54 PolarHBondContact N-O 3.09Å; I43-F54 PolarHBondContact O-N 3.18Å; I43-P75 HydrophobicContact CD1-CB 3.7Å; I43-P75 HydrophobicContact CD1-CG 3.65Å
44P95.8Very high94.1Very high17 Ų1739.5 Ų39.511%0.1123%0.229CC..EExtended strand (participates in β ladder)trans-69.3-14.6-172.931.5-40.5000113.6N19 L22 Y24 C42 S53 F55N19-P44 HydrophobicContact CB-CB 4.23Å; N19-P44 PolarHBondContact ND2-O 3.43Å; L22-P44 HydrophobicContact CD1-CB 3.84Å; Y24-P44 HydrophobicContact CD1-CB 4.42Å; Y24-P44 HydrophobicContact CE1-CB 4.25Å; Y24-P44 HydrophobicContact CE1-CG 3.87Å; C42-P44 VanDerWaalsContact O-CD 3.27Å; C42-P44 WeakPolarHBondContact O-CD 3.39Å; P44-S53 PolarHBondContact O-OG 2.8Å; P44-F55 HydrophobicContact CB-CZ 4.45Å
45N93.6Very high94.5Very high82 Ų8235.3 Ų35.344%0.43921%0.208SC..EExtended strand (participates in β ladder)trans-129.449.9177.2-56.7-78.4000110.2N19 I43 A48 I52N19-N45 WeakPolarHBondContact CB-OD1 3.4Å; I43-N45 PolarHBondContact O-N 3.03Å; I43-N45 VanDerWaalsContact O-N 3.15Å; N45-A48 HydrophobicContact CB-CB 4.23Å; N45-I52 CarbonylContact C-O 3.6Å
46F94.4Very high94.7Very high13 Ų1331 Ų316%0.05719%0.188CC..EExtended strand (participates in β ladder)trans-54.6-62.3-176.8170.9-108.3000111.9I43 I52 F54 P75 L78 M79I43-F46 HydrophobicContact CB-CB 4.27Å; I43-F46 HydrophobicContact CD1-CD2 4.41Å; I43-F46 HydrophobicContact CG2-CB 3.91Å; I43-F46 HydrophobicContact CG2-CD2 4.39Å; I43-F46 PolarHBondContact O-N 3.13Å; F46-I52 WeakPolarHBondContact CB-O 3.39Å; F46-I52 HydrophobicContact CD1-CB 4.43Å; F46-I52 HydrophobicContact CD1-CG2 3.89Å; F46-I52 PolarHBondContact N-O 3.43Å; F46-F54 HydrophobicContact CB-CB 3.7Å; F46-F54 HydrophobicContact CD1-CB 4.17Å; F46-F54 HydrophobicContact CD2-CB 3.91Å; F46-F54 HydrophobicContact CD2-CG 4.4Å; F46-F54 HydrophobicContact CG-CB 3.65Å; F46-P75 HydrophobicContact CD2-CB 4.17Å; F46-P75 HydrophobicContact CE2-CB 3.66Å; F46-P75 VanDerWaalsContact CE2-O 3.28Å; F46-P75 WeakPolarHBondContact CE2-O 3.38Å; F46-P75 WeakPolarHBondContact CZ-O 3.45Å; F46-L78 HydrophobicContact CE1-CD2 3.89Å; F46-L78 HydrophobicContact CE1-CG 4.17Å; F46-L78 HydrophobicContact CZ-CB 4.09Å; F46-L78 HydrophobicContact CZ-CD2 3.93Å; F46-L78 HydrophobicContact CZ-CG 4Å; F46-M79 HydrophobicContact CD2-CE 3.6Å; F46-M79 HydrophobicContact CE1-CE 4.46Å; F46-M79 HydrophobicContact CE1-CG 4.23Å; F46-M79 HydrophobicContact CE2-CE 3.39Å; F46-M79 HydrophobicContact CE2-CG 3.76Å; F46-M79 HydrophobicContact CE2-SD 4.47Å; F46-M79 HydrophobicContact CG-CE 4.21Å; F46-M79 HydrophobicContact CZ-CE 3.88Å; F46-M79 HydrophobicContact CZ-CG 3.44Å; F46-M79 VanDerWaalsContact CZ-CG 3.44Å; F46-M79 WeakPolarHBondContact O-CE 3.44Å
47D90.9Very high94.9Very high20 Ų2028.7 Ų28.711%0.10718%0.177CC..EExtended strand (participates in β ladder)trans-106.789.8161.6-175.1-15.5000108.3S49 L50 G51 I52 Y83D47-S49 PolarHBondContact O-N 3.2Å; D47-S49 VanDerWaalsContact O-N 3.12Å; D47-S49 WeakPolarHBondContact OD1-CA 3.22Å; D47-S49 VanDerWaalsContact OD1-CB 3.26Å; D47-S49 WeakPolarHBondContact OD1-CB 3.47Å; D47-S49 PolarHBondContact OD1-N 2.84Å; D47-S49 PolarHBondContact OD1-OG 2.65Å; D47-L50 HydrophobicContact CB-CB 4.37Å; D47-L50 CarbonylContact O-C 3.43Å; D47-L50 PolarHBondContact O-N 2.88Å; D47-L50 VanDerWaalsContact O-N 3.15Å; D47-L50 PolarHBondContact OD1-N 3.41Å; D47-L50 VanDerWaalsContact OD2-CD1 3.3Å; D47-L50 WeakPolarHBondContact OD2-CD1 3.12Å; D47-L50 WeakPolarHBondContact OD2-CG 3.36Å; D47-G51 WeakPolarHBondContact O-CA 3.49Å; D47-G51 PolarHBondContact O-N 2.91Å; D47-I52 HydrophobicContact CB-CB 4.07Å; D47-I52 HydrophobicContact CB-CD1 4.22Å; D47-I52 HydrophobicContact CB-CG1 4.36Å; D47-I52 PolarHBondContact N-O 3.2Å; D47-I52 PolarHBondContact O-N 2.92Å; D47-Y83 PolarHBondContact OD2-OH 2.84Å; D47-Y83 VanDerWaalsContact OD2-OH 3.09Å
48A87.2Confident95Very high77 Ų7727.5 Ų27.564%0.63617%0.172SC*.THydrogen-bonded Turntrans-60.3-16.9177.200000114N45N45-A48 HydrophobicContact CB-CB 4.23Å
49S86.1Confident95Very high103 Ų10327.6 Ų27.672%0.7217%0.172SC*.THydrogen-bonded Turntrans-82.1-29.9177.281.30000112.8D47D47-S49 PolarHBondContact O-N 3.2Å; D47-S49 VanDerWaalsContact O-N 3.12Å; D47-S49 WeakPolarHBondContact OD1-CA 3.22Å; D47-S49 VanDerWaalsContact OD1-CB 3.26Å; D47-S49 WeakPolarHBondContact OD1-CB 3.47Å; D47-S49 PolarHBondContact OD1-N 2.84Å; D47-S49 PolarHBondContact OD1-OG 2.65Å
50L86.8Confident95Very high84 Ų8427.1 Ų27.144%0.4417%0.168SC..THydrogen-bonded Turntrans-101.1-6.9174.5-61.9-177000113.1D47 I52 Y83D47-L50 HydrophobicContact CB-CB 4.37Å; D47-L50 CarbonylContact O-C 3.43Å; D47-L50 PolarHBondContact O-N 2.88Å; D47-L50 VanDerWaalsContact O-N 3.15Å; D47-L50 PolarHBondContact OD1-N 3.41Å; D47-L50 VanDerWaalsContact OD2-CD1 3.3Å; D47-L50 WeakPolarHBondContact OD2-CD1 3.12Å; D47-L50 WeakPolarHBondContact OD2-CG 3.36Å; L50-I52 VanDerWaalsContact C-N 3.31Å; L50-I52 HydrophobicContact CB-CD1 3.85Å; L50-I52 HydrophobicContact CB-CG1 3.8Å; L50-I52 HydrophobicContact CD1-CD1 3.93Å; L50-Y83 HydrophobicContact CD1-CE2 4.12Å
51G88.4Confident94.8Very high23 Ų2326.3 Ų26.324%0.23716%0.164CC..THydrogen-bonded Turntrans74.219.2-176.600000114D47 P379D47-G51 WeakPolarHBondContact O-CA 3.49Å; D47-G51 PolarHBondContact O-N 2.91Å; G51-P379 VanDerWaalsContact O-CD 3.31Å; G51-P379 WeakPolarHBondContact O-CD 3.31Å; G51-P379 VanDerWaalsContact O-CG 3.26Å; G51-P379 WeakPolarHBondContact O-CG 3.44Å
52I92.5Very high94.5Very high2 Ų228 Ų281%0.0119%0.186CC..EExtended strand (participates in β ladder)trans-75.9138.6-175.9-59.1175.4000110.1N45 F46 D47 L50 Y83 V376 L377 V378N45-I52 CarbonylContact C-O 3.6Å; F46-I52 WeakPolarHBondContact CB-O 3.39Å; F46-I52 HydrophobicContact CD1-CB 4.43Å; F46-I52 HydrophobicContact CD1-CG2 3.89Å; F46-I52 PolarHBondContact N-O 3.43Å; D47-I52 HydrophobicContact CB-CB 4.07Å; D47-I52 HydrophobicContact CB-CD1 4.22Å; D47-I52 HydrophobicContact CB-CG1 4.36Å; D47-I52 PolarHBondContact N-O 3.2Å; D47-I52 PolarHBondContact O-N 2.92Å; L50-I52 VanDerWaalsContact C-N 3.31Å; L50-I52 HydrophobicContact CB-CD1 3.85Å; L50-I52 HydrophobicContact CB-CG1 3.8Å; L50-I52 HydrophobicContact CD1-CD1 3.93Å; I52-Y83 HydrophobicContact CD1-CD2 4.08Å; I52-Y83 HydrophobicContact CD1-CE2 3.95Å; I52-V376 HydrophobicContact CG2-CG1 3.6Å; I52-L377 VanDerWaalsContact CA-O 3.26Å; I52-L377 WeakPolarHBondContact CA-O 3.33Å; I52-L377 WeakPolarHBondContact CG2-O 3.18Å; I52-V378 HydrophobicContact CD1-CG1 4.08Å; I52-V378 HydrophobicContact CG1-CG1 4.02Å; I52-V378 HydrophobicContact CG2-CG2 4.46Å
53S96.3Very high94.3Very high0 Ų027.8 Ų27.80%019%0.187CC..EExtended strand (participates in β ladder)trans-112.3145.8169.3-50.50000110.7N19 W21 I43 P44 V376 L377N19-S53 PolarHBondContact ND2-OG 3.33Å; W21-S53 WeakPolarHBondContact CZ2-OG 3.15Å; I43-S53 WeakPolarHBondContact O-CA 3.32Å; P44-S53 PolarHBondContact O-OG 2.8Å; S53-V376 WeakPolarHBondContact O-CA 3.33Å; S53-L377 PolarHBondContact N-O 2.82Å; S53-L377 PolarHBondContact O-N 2.99Å
54F97.9Very high94.2Very high0 Ų025.9 Ų25.90%018%0.178CC..EExtended strand (participates in β ladder)trans-127.6126.1178.8-179.1-79000109.4N41 I43 F46 A56 M74 P75 L78 V374 V376N41-F54 HydrophobicContact CB-CD1 3.92Å; N41-F54 HydrophobicContact CB-CE1 3.79Å; I43-F54 WeakPolarHBondContact CA-O 3.38Å; I43-F54 HydrophobicContact CB-CB 4.36Å; I43-F54 HydrophobicContact CD1-CD1 4.26Å; I43-F54 PolarHBondContact N-O 3.09Å; I43-F54 PolarHBondContact O-N 3.18Å; F46-F54 HydrophobicContact CB-CB 3.7Å; F46-F54 HydrophobicContact CD1-CB 4.17Å; F46-F54 HydrophobicContact CD2-CB 3.91Å; F46-F54 HydrophobicContact CD2-CG 4.4Å; F46-F54 HydrophobicContact CG-CB 3.65Å; F54-A56 HydrophobicContact CE1-CB 3.79Å; F54-A56 HydrophobicContact CZ-CB 4.21Å; F54-M74 HydrophobicContact CZ-SD 4.33Å; F54-P75 HydrophobicContact CD1-CG 4.3Å; F54-P75 HydrophobicContact CE1-CG 3.96Å; F54-P75 HydrophobicContact CZ-CG 4.4Å; F54-L78 HydrophobicContact CD2-CD2 3.77Å; F54-L78 HydrophobicContact CE2-CD2 3.78Å; F54-V374 HydrophobicContact CD2-CG1 4.22Å; F54-V374 HydrophobicContact CE1-CG1 4.47Å; F54-V374 HydrophobicContact CE2-CG1 3.47Å; F54-V374 VanDerWaalsContact CE2-CG1 3.47Å; F54-V374 HydrophobicContact CZ-CG1 3.61Å; F54-V374 HydrophobicContact CZ-CG2 4.5Å; F54-V376 HydrophobicContact CD2-CG2 3.82Å; F54-V376 HydrophobicContact CE2-CG2 4.27Å
55F98.8Very high94.2Very high0 Ų025.2 Ų25.20%017%0.174CC..EExtended strand (participates in β ladder)trans-130.9143.4173.9-61.5-88.4000109L22 Y24 N41 C42 P44 A375 L377 I484 I579 V581L22-F55 HydrophobicContact CD1-CZ 4.24Å; L22-F55 HydrophobicContact CD2-CE2 3.84Å; L22-F55 HydrophobicContact CD2-CZ 4.1Å; Y24-F55 AromaticContact CD1-CE1 3.79Å; Y24-F55 HydrophobicContact CD1-CE1 3.79Å; Y24-F55 HydrophobicContact CD1-CZ 4.12Å; Y24-F55 HydrophobicContact CD2-CE1 4.29Å; Y24-F55 HydrophobicContact CE1-CE1 4.36Å; Y24-F55 AromaticContact CG-CE1 3.75Å; Y24-F55 HydrophobicContact CG-CE1 3.75Å; Y24-F55 HydrophobicContact CG-CZ 4.36Å; N41-F55 VanDerWaalsContact O-CA 3.31Å; N41-F55 WeakPolarHBondContact O-CA 3.34Å; C42-F55 HydrophobicContact CB-CD1 4.05Å; C42-F55 HydrophobicContact CB-CE1 4.12Å; P44-F55 HydrophobicContact CB-CZ 4.45Å; F55-A375 HydrophobicContact CB-CB 4.48Å; F55-A375 PolarHBondContact N-O 3.02Å; F55-A375 PolarHBondContact O-N 3.32Å; F55-L377 HydrophobicContact CD2-CD1 3.8Å; F55-L377 HydrophobicContact CE2-CD1 4.05Å; F55-I484 HydrophobicContact CB-CD1 3.74Å; F55-I579 HydrophobicContact CB-CD1 4.47Å; F55-I579 HydrophobicContact CD1-CG2 4.05Å; F55-V581 HydrophobicContact CD1-CG2 3.76Å; F55-V581 HydrophobicContact CD2-CG2 4Å; F55-V581 HydrophobicContact CE1-CG2 3.72Å; F55-V581 HydrophobicContact CE2-CG1 4.02Å; F55-V581 HydrophobicContact CE2-CG2 3.95Å; F55-V581 HydrophobicContact CG-CG2 3.91Å; F55-V581 HydrophobicContact CZ-CG1 4.05Å; F55-V581 HydrophobicContact CZ-CG2 3.82Å
56A98.9Very high94.4Very high0 Ų021.3 Ų21.30%015%0.153CC..EExtended strand (participates in β ladder)trans-154.5146.4178.100000111.8H40 N41 F54 Y58 C373 V374 I579H40-A56 CarbonylContact C-O 3.57Å; H40-A56 WeakPolarHBondContact CA-O 3.22Å; H40-A56 VanDerWaalsContact CB-O 3.23Å; H40-A56 WeakPolarHBondContact CB-O 3.15Å; N41-A56 HydrophobicContact CB-CB 4.29Å; N41-A56 PolarHBondContact N-O 3.09Å; N41-A56 PolarHBondContact O-N 3.37Å; F54-A56 HydrophobicContact CE1-CB 3.79Å; F54-A56 HydrophobicContact CZ-CB 4.21Å; A56-Y58 HydrophobicContact CB-CE1 3.94Å; A56-Y58 HydrophobicContact CB-CE2 3.89Å; A56-Y58 VanDerWaalsContact CB-CZ 3.46Å; A56-Y58 WeakPolarHBondContact CB-OH 3.1Å; A56-C373 WeakPolarHBondContact CA-O 3.25Å; A56-V374 HydrophobicContact CB-CB 4.41Å; A56-V374 HydrophobicContact CB-CG2 3.91Å; A56-I579 WeakPolarHBondContact O-CD1 3.13Å
57V98.9Very high94.6Very high0 Ų020.7 Ų20.70%015%0.15CC..EExtended strand (participates in β ladder)trans-116.5137165176.80000108.5C373 I484 C486 T577 I579V57-C373 PolarHBondContact N-O 2.83Å; V57-C373 VanDerWaalsContact N-O 3.07Å; V57-C373 PolarHBondContact O-N 3.41Å; V57-I484 HydrophobicContact CB-CG2 4.06Å; V57-I484 HydrophobicContact CG2-CB 4.13Å; V57-I484 HydrophobicContact CG2-CG2 3.7Å; V57-C486 HydrophobicContact CG1-CB 4.06Å; V57-T577 HydrophobicContact CG1-CG2 3.98Å; V57-T577 HydrophobicContact CG2-CG2 4.15Å; V57-I579 HydrophobicContact CG2-CD1 3.68Å; V57-I579 HydrophobicContact CG2-CG1 3.93Å
58Y98.8Very high95Very high0 Ų023 Ų230%016%0.157CC..EExtended strand (participates in β ladder)trans-125.9102176.5-44.7-75.5000107.7D38 A39 N41 A56 C70 A71 M74 T370 T371 A372 V374D38-Y58 CarbonylContact C-O 3.58Å; D38-Y58 VanDerWaalsContact CA-O 3.27Å; D38-Y58 WeakPolarHBondContact CA-O 3.21Å; A39-Y58 HydrophobicContact CB-CD2 4.19Å; A39-Y58 PolarHBondContact N-O 3.21Å; A39-Y58 PolarHBondContact O-N 3.36Å; N41-Y58 VanDerWaalsContact OD1-CE2 3.3Å; N41-Y58 WeakPolarHBondContact OD1-CE2 3.48Å; N41-Y58 PolarHBondContact OD1-OH 3.2Å; A56-Y58 HydrophobicContact CB-CE1 3.94Å; A56-Y58 HydrophobicContact CB-CE2 3.89Å; A56-Y58 VanDerWaalsContact CB-CZ 3.46Å; A56-Y58 WeakPolarHBondContact CB-OH 3.1Å; Y58-C70 HydrophobicContact CD1-CB 3.64Å; Y58-C70 HydrophobicContact CD2-CB 4.09Å; Y58-C70 HydrophobicContact CE1-CB 3.6Å; Y58-C70 HydrophobicContact CE2-CB 4.04Å; Y58-C70 HydrophobicContact CG-CB 3.89Å; Y58-A71 HydrophobicContact CD2-CB 4.11Å; Y58-A71 HydrophobicContact CE2-CB 3.9Å; Y58-M74 HydrophobicContact CE1-CE 3.81Å; Y58-M74 HydrophobicContact CE1-SD 3.98Å; Y58-T370 WeakPolarHBondContact CB-OG1 3.35Å; Y58-T371 WeakPolarHBondContact CA-O 3.46Å; Y58-A372 HydrophobicContact CD1-CB 3.83Å; Y58-A372 HydrophobicContact CE1-CB 4.1Å; Y58-V374 HydrophobicContact CE1-CG2 4.33Å
59D98.4Very high95.5Very high12 Ų1220.2 Ų20.26%0.06413%0.131CC..  trans-79.2122.4172.9-169.5-29.9000108.1T370 T371 C486D59-T370 VanDerWaalsContact C-OG1 3.25Å; D59-T370 CarbonylContact O-C 3.58Å; D59-T370 WeakPolarHBondContact O-CA 3.43Å; D59-T370 WeakPolarHBondContact O-CB 3.05Å; D59-T370 PolarHBondContact O-OG1 2.9Å; D59-T371 HydrophobicContact CB-CG2 4.07Å; D59-T371 WeakPolarHBondContact CB-OG1 3.2Å; D59-T371 PolarHBondContact N-OG1 3.01Å; D59-T371 VanDerWaalsContact N-OG1 3.1Å; D59-T371 PolarHBondContact O-N 3.24Å; D59-C486 HydrophobicContact CB-CB 3.87Å; D59-C486 WeakPolarHBondContact OD2-CB 3.28Å
60G97.4Very high96.1Very high1 Ų115.3 Ų15.31%0.0110%0.096CC..EExtended strand (participates in β ladder)trans-102.8146.5-169.400000113.2E37E37-G60 WeakPolarHBondContact CB-O 3.33Å
61H95Very high96.7Very high31 Ų3112.3 Ų12.314%0.1448%0.084CC..EExtended strand (participates in β ladder)trans-143.1140.8175.863.1-95.5000113.4G63 S368 G369 L441 D447H61-G63 PolarHBondContact O-N 3.45Å; H61-S368 VanDerWaalsContact O-CA 3.31Å; H61-S368 WeakPolarHBondContact O-CA 3.13Å; H61-S368 WeakPolarHBondContact O-CB 3.32Å; H61-G369 VanDerWaalsContact CE1-C 3.4Å; H61-G369 PolarHBondContact N-O 3.05Å; H61-G369 PolarHBondContact O-N 2.9Å; H61-L441 VanDerWaalsContact CE1-CD1 3.49Å; H61-L441 WeakPolarHBondContact CE1-CD1 3.49Å; H61-D447 IonicContact CD2-OD1 3.23Å; H61-D447 IonicContact CE1-OD1 3.86Å; H61-D447 IonicContact CE1-OD2 3.89Å; H61-D447 PolarHBondContact CE1-OD2 2.83Å; H61-D447 IonicContact NE2-OD1 3.98Å; H61-D447 PolarHBondContact NE2-OD1 2.91Å; H61-D447 IonicContact NE2-OD2 3.55Å; H61-D447 PolarHBondContact NE2-OD2 3.36Å
62G92.7Very high97.1Very high53 Ų5316.4 Ų16.455%0.54610%0.096SC..SBendtrans77.85.2-17800000113.5E37E37-G62 PolarHBondContact OE1-N 3.01Å
63G93.5Very high97.4Very high14 Ų1420.1 Ų20.114%0.14411%0.111CC..  trans147.2144.2-169.100000111.4E37 H61 E65E37-G63 PolarHBondContact OE1-N 2.94Å; H61-G63 PolarHBondContact O-N 3.45Å; G63-E65 VanDerWaalsContact C-N 3.32Å; G63-E65 WeakPolarHBondContact CA-OE2 3.36Å
64S95.7Very high97.5Very high11 Ų1120.1 Ų20.18%0.07711%0.111CC..SBendtrans-81-13.4177.973.30000112.8V66 A67 R68 D119S64-V66 VanDerWaalsContact C-N 3.33Å; S64-V66 PolarHBondContact O-N 2.56Å; S64-A67 PolarHBondContact O-N 3.03Å; S64-R68 WeakPolarHBondContact O-CB 3.4Å; S64-R68 WeakPolarHBondContact O-CG 3.46Å; S64-R68 PolarHBondContact O-N 2.88Å; S64-R68 PolarHBondContact OG-NE 3.45Å; S64-D119 PolarHBondContact OG-OD1 3.49Å; S64-D119 PolarHBondContact OG-OD2 2.8Å
65E97Very high97.5Very high4 Ų420.5 Ų20.52%0.01911%0.113CC..Hα-helixtrans-67.2-29.4-165.466.9-76.5169.800114.3G63 Y69 L112 M115 P364 S368G63-E65 VanDerWaalsContact C-N 3.32Å; G63-E65 WeakPolarHBondContact CA-OE2 3.36Å; E65-Y69 WeakPolarHBondContact O-CB 3.34Å; E65-Y69 PolarHBondContact O-N 2.92Å; E65-L112 HydrophobicContact CB-CD2 4.29Å; E65-L112 HydrophobicContact CG-CB 4.2Å; E65-L112 HydrophobicContact CG-CD2 4.11Å; E65-L112 WeakPolarHBondContact O-CD2 3.39Å; E65-M115 HydrophobicContact CB-CB 3.56Å; E65-M115 HydrophobicContact CB-SD 4.49Å; E65-P364 HydrophobicContact CG-CB 3.85Å; E65-P364 WeakPolarHBondContact OE1-CB 3.39Å; E65-S368 WeakPolarHBondContact OE1-CB 3.35Å; E65-S368 PolarHBondContact OE1-OG 3.35Å
66V98.2Very high97.3Very high0 Ų025 Ų250%014%0.138CC..Hα-helixtrans-72.9-44.8176.2-170.40000110.5S64 R68 Y69 C70 L103 T370S64-V66 VanDerWaalsContact C-N 3.33Å; S64-V66 PolarHBondContact O-N 2.56Å; V66-R68 PolarHBondContact O-N 2.81Å; V66-Y69 PolarHBondContact O-N 3.06Å; V66-C70 PolarHBondContact O-N 2.92Å; V66-C70 PolarHBondContact O-SG 2.64Å; V66-L103 HydrophobicContact CG1-CD1 3.96Å; V66-T370 HydrophobicContact CB-CG2 4.28Å; V66-T370 HydrophobicContact CG1-CG2 3.77Å
67A98.5Very high97.2Very high0 Ų027 Ų270%015%0.146CC..Hα-helixtrans-58.8-47.6174.100000111.4E37 A39 S64 Y69 C70 A71 T370E37-A67 WeakPolarHBondContact O-CB 3.34Å; A39-A67 HydrophobicContact CB-CB 3.94Å; A39-A67 WeakPolarHBondContact CB-O 3.28Å; S64-A67 PolarHBondContact O-N 3.03Å; A67-Y69 PolarHBondContact O-N 3.49Å; A67-C70 WeakPolarHBondContact O-CB 3.41Å; A67-C70 PolarHBondContact O-N 3.36Å; A67-A71 PolarHBondContact O-N 2.92Å; A67-T370 WeakPolarHBondContact CB-OG1 3.18Å
68R98Very high97Very high67 Ų6727 Ų2725%0.25315%0.146SC..Hα-helixtrans-66-36177.1-64.9-170.6-54.6104.4-17.6112.7A39 S64 V66 A71 E72 M115 D119A39-R68 HydrophobicContact CB-CG 4.32Å; S64-R68 WeakPolarHBondContact O-CB 3.4Å; S64-R68 WeakPolarHBondContact O-CG 3.46Å; S64-R68 PolarHBondContact O-N 2.88Å; S64-R68 PolarHBondContact OG-NE 3.45Å; V66-R68 PolarHBondContact O-N 2.81Å; R68-A71 PolarHBondContact O-N 2.83Å; R68-E72 WeakPolarHBondContact O-CB 3.39Å; R68-E72 PolarHBondContact O-N 3.02Å; R68-M115 PolarHBondContact NH2-O 2.86Å; R68-M115 VanDerWaalsContact NH2-O 3.13Å; R68-D119 IonicContact CZ-OD1 3.18Å; R68-D119 IonicContact CZ-OD2 2.69Å; R68-D119 IonicContact NE-OD1 3.44Å; R68-D119 IonicContact NE-OD2 3.66Å; R68-D119 VanDerWaalsContact NH2-CG 3.3Å; R68-D119 IonicContact NH2-OD1 3.56Å; R68-D119 PolarHBondContact NH2-OD1 3.41Å; R68-D119 IonicContact NH2-OD2 3.76Å; R68-D119 PolarHBondContact NH2-OD2 3.41Å
69Y98.3Very high96.7Very high20 Ų2030.8 Ų30.88%0.07817%0.165CC..Hα-helixtrans-65.7-39.7173.3-174-89.4000111.8E65 V66 A67 E72 Y73 F99 L103 T108 V111 L112 M115E65-Y69 WeakPolarHBondContact O-CB 3.34Å; E65-Y69 PolarHBondContact O-N 2.92Å; V66-Y69 PolarHBondContact O-N 3.06Å; A67-Y69 PolarHBondContact O-N 3.49Å; Y69-E72 PolarHBondContact O-N 3.03Å; Y69-Y73 HydrophobicContact CD1-CD2 4.34Å; Y69-Y73 AromaticContact CD2-CD2 3.39Å; Y69-Y73 HydrophobicContact CD2-CD2 3.39Å; Y69-Y73 AromaticContact CD2-CE2 3.69Å; Y69-Y73 HydrophobicContact CD2-CE2 3.69Å; Y69-Y73 HydrophobicContact CD2-CG 4.3Å; Y69-Y73 HydrophobicContact CE1-CD2 4.32Å; Y69-Y73 HydrophobicContact CE1-CG 4.4Å; Y69-Y73 AromaticContact CE2-CD2 3.36Å; Y69-Y73 HydrophobicContact CE2-CD2 3.36Å; Y69-Y73 AromaticContact CE2-CE2 3.68Å; Y69-Y73 HydrophobicContact CE2-CE2 3.68Å; Y69-Y73 AromaticContact CE2-CG 3.9Å; Y69-Y73 HydrophobicContact CE2-CG 3.9Å; Y69-Y73 AromaticContact CG-CD2 3.89Å; Y69-Y73 HydrophobicContact CG-CD2 3.89Å; Y69-Y73 AromaticContact CZ-CD2 3.85Å; Y69-Y73 AromaticContact CZ-CG 3.94Å; Y69-Y73 WeakPolarHBondContact O-CB 3.41Å; Y69-Y73 WeakPolarHBondContact O-CD2 3.35Å; Y69-Y73 PolarHBondContact O-N 2.92Å; Y69-F99 AromaticContact CD1-CE1 3.78Å; Y69-F99 HydrophobicContact CD1-CE1 3.78Å; Y69-F99 HydrophobicContact CD1-CE2 4.46Å; Y69-F99 AromaticContact CD1-CZ 3.47Å; Y69-F99 HydrophobicContact CD1-CZ 3.47Å; Y69-F99 VanDerWaalsContact CD1-CZ 3.47Å; Y69-F99 AromaticContact CE1-CE1 3.92Å; Y69-F99 HydrophobicContact CE1-CE1 3.92Å; Y69-F99 AromaticContact CE1-CE2 3.99Å; Y69-F99 HydrophobicContact CE1-CE2 3.99Å; Y69-F99 AromaticContact CE1-CZ 3.41Å; Y69-F99 HydrophobicContact CE1-CZ 3.41Å; Y69-F99 VanDerWaalsContact CE1-CZ 3.41Å; Y69-L103 HydrophobicContact CD1-CD2 3.55Å; Y69-L103 HydrophobicContact CE1-CD2 3.75Å; Y69-L103 HydrophobicContact CG-CD2 4.4Å; Y69-T108 HydrophobicContact CD1-CG2 4.41Å; Y69-T108 HydrophobicContact CD2-CG2 4.27Å; Y69-T108 HydrophobicContact CE1-CG2 3.81Å; Y69-T108 HydrophobicContact CE2-CG2 3.64Å; Y69-T108 WeakPolarHBondContact OH-CG2 3.29Å; Y69-T108 PolarHBondContact OH-OG1 2.67Å; Y69-T108 VanDerWaalsContact OH-OG1 3.08Å; Y69-V111 HydrophobicContact CD2-CG1 3.95Å; Y69-V111 HydrophobicContact CE2-CB 4.33Å; Y69-V111 HydrophobicContact CE2-CG1 4.03Å; Y69-L112 HydrophobicContact CD2-CD2 4.11Å; Y69-L112 HydrophobicContact CG-CD2 3.92Å; Y69-M115 HydrophobicContact CD2-CE 4.31Å; Y69-M115 HydrophobicContact CD2-SD 4.35Å
70C98.6Very high96.3Very high0 Ų037.5 Ų37.50%019%0.194CC..Hα-helixtrans-58.6-49.7171-63.90000110.8Y58 V66 A67 E72 Y73 M74 F99Y58-C70 HydrophobicContact CD1-CB 3.64Å; Y58-C70 HydrophobicContact CD2-CB 4.09Å; Y58-C70 HydrophobicContact CE1-CB 3.6Å; Y58-C70 HydrophobicContact CE2-CB 4.04Å; Y58-C70 HydrophobicContact CG-CB 3.89Å; V66-C70 PolarHBondContact O-N 2.92Å; V66-C70 PolarHBondContact O-SG 2.64Å; A67-C70 WeakPolarHBondContact O-CB 3.41Å; A67-C70 PolarHBondContact O-N 3.36Å; C70-E72 VanDerWaalsContact C-N 3.35Å; C70-E72 PolarHBondContact O-N 2.82Å; C70-Y73 PolarHBondContact O-N 2.91Å; C70-M74 HydrophobicContact CB-CE 4.06Å; C70-M74 WeakPolarHBondContact O-CB 3.34Å; C70-M74 PolarHBondContact O-N 3.39Å; C70-F99 HydrophobicContact CB-CE1 4.36Å
71A98.4Very high95.9Very high21 Ų2138.7 Ų38.717%0.17420%0.199CC..Hα-helixtrans-62.8-34.717900000114.2A39 N41 Y58 A67 R68A39-A71 HydrophobicContact CB-CB 3.8Å; N41-A71 PolarHBondContact ND2-O 2.98Å; Y58-A71 HydrophobicContact CD2-CB 4.11Å; Y58-A71 HydrophobicContact CE2-CB 3.9Å; A67-A71 PolarHBondContact O-N 2.92Å; R68-A71 PolarHBondContact O-N 2.83Å
72E98Very high95.3Very high108 Ų10840.3 Ų40.351%0.50521%0.213SC..Hα-helixtrans-80.9-37179.5-171.1178.5152.900112.9R68 Y69 C70 M115R68-E72 WeakPolarHBondContact O-CB 3.39Å; R68-E72 PolarHBondContact O-N 3.02Å; Y69-E72 PolarHBondContact O-N 3.03Å; C70-E72 VanDerWaalsContact C-N 3.35Å; C70-E72 PolarHBondContact O-N 2.82Å; E72-M115 WeakPolarHBondContact OE2-CE 3.36Å
73Y98.2Very high94.4Very high80 Ų8039.2 Ų39.231%0.31419%0.192SC..Hα-helixtrans-115.9-24.1-167.5-64.8-84.8000115.8Y69 C70 D76 F77 V111 M115Y69-Y73 HydrophobicContact CD1-CD2 4.34Å; Y69-Y73 AromaticContact CD2-CD2 3.39Å; Y69-Y73 HydrophobicContact CD2-CD2 3.39Å; Y69-Y73 AromaticContact CD2-CE2 3.69Å; Y69-Y73 HydrophobicContact CD2-CE2 3.69Å; Y69-Y73 HydrophobicContact CD2-CG 4.3Å; Y69-Y73 HydrophobicContact CE1-CD2 4.32Å; Y69-Y73 HydrophobicContact CE1-CG 4.4Å; Y69-Y73 AromaticContact CE2-CD2 3.36Å; Y69-Y73 HydrophobicContact CE2-CD2 3.36Å; Y69-Y73 AromaticContact CE2-CE2 3.68Å; Y69-Y73 HydrophobicContact CE2-CE2 3.68Å; Y69-Y73 AromaticContact CE2-CG 3.9Å; Y69-Y73 HydrophobicContact CE2-CG 3.9Å; Y69-Y73 AromaticContact CG-CD2 3.89Å; Y69-Y73 HydrophobicContact CG-CD2 3.89Å; Y69-Y73 AromaticContact CZ-CD2 3.85Å; Y69-Y73 AromaticContact CZ-CG 3.94Å; Y69-Y73 WeakPolarHBondContact O-CB 3.41Å; Y69-Y73 WeakPolarHBondContact O-CD2 3.35Å; Y69-Y73 PolarHBondContact O-N 2.92Å; C70-Y73 PolarHBondContact O-N 2.91Å; Y73-D76 PolarHBondContact O-N 3.14Å; Y73-F77 WeakPolarHBondContact O-CB 3.25Å; Y73-F77 PolarHBondContact O-N 3.09Å; Y73-V111 HydrophobicContact CE2-CG1 4.33Å; Y73-M115 HydrophobicContact CE2-CE 4.02Å
74M98.2Very high93.1Very high0 Ų043.9 Ų43.90%021%0.214CC..Hα-helixtrans-63.7-42.1-175.7-170-173.4-7100113.7F54 Y58 C70 D76 F77 L78 L95 F99 V374 L445F54-M74 HydrophobicContact CZ-SD 4.33Å; Y58-M74 HydrophobicContact CE1-CE 3.81Å; Y58-M74 HydrophobicContact CE1-SD 3.98Å; C70-M74 HydrophobicContact CB-CE 4.06Å; C70-M74 WeakPolarHBondContact O-CB 3.34Å; C70-M74 PolarHBondContact O-N 3.39Å; M74-D76 PolarHBondContact O-N 2.71Å; M74-F77 WeakPolarHBondContact O-CA 3.41Å; M74-F77 WeakPolarHBondContact O-CB 3.3Å; M74-F77 PolarHBondContact O-N 3.07Å; M74-L78 PolarHBondContact O-N 3.1Å; M74-L95 HydrophobicContact CG-CD1 3.94Å; M74-L95 HydrophobicContact CG-CD2 4.03Å; M74-L95 HydrophobicContact CG-CG 4.2Å; M74-L95 HydrophobicContact SD-CD2 4.08Å; M74-L95 HydrophobicContact SD-CG 4.5Å; M74-F99 HydrophobicContact CB-CD2 4.38Å; M74-F99 HydrophobicContact CB-CE2 3.95Å; M74-F99 HydrophobicContact CB-CZ 4.01Å; M74-F99 HydrophobicContact CE-CD1 4.13Å; M74-F99 HydrophobicContact CE-CE1 4.28Å; M74-F99 HydrophobicContact CG-CD2 4.46Å; M74-V374 HydrophobicContact SD-CG2 3.97Å; M74-L445 HydrophobicContact CE-CD1 3.42Å; M74-L445 VanDerWaalsContact CE-CD1 3.42Å
75P97.3Very high91.5Very high8 Ų851 Ų515%0.05224%0.244CC..Hα-helixtrans-59.1-47.3176.7-2434.6000112I43 F46 F54 F77 L78 M79I43-P75 HydrophobicContact CD1-CB 3.7Å; I43-P75 HydrophobicContact CD1-CG 3.65Å; F46-P75 HydrophobicContact CD2-CB 4.17Å; F46-P75 HydrophobicContact CE2-CB 3.66Å; F46-P75 VanDerWaalsContact CE2-O 3.28Å; F46-P75 WeakPolarHBondContact CE2-O 3.38Å; F46-P75 WeakPolarHBondContact CZ-O 3.45Å; F54-P75 HydrophobicContact CD1-CG 4.3Å; F54-P75 HydrophobicContact CE1-CG 3.96Å; F54-P75 HydrophobicContact CZ-CG 4.4Å; P75-F77 PolarHBondContact O-N 2.72Å; P75-L78 PolarHBondContact O-N 2.98Å; P75-M79 PolarHBondContact O-N 3.07Å; P75-M79 VanDerWaalsContact O-N 3.09Å
76D95.9Very high89.8Confident96 Ų9657 Ų5751%0.51328%0.275SS..Hα-helixtrans-66.7-21.6176.1-94.918.9000112.9Y73 M74 K80Y73-D76 PolarHBondContact O-N 3.14Å; M74-D76 PolarHBondContact O-N 2.71Å; D76-K80 WeakPolarHBondContact O-CD 3.18Å; D76-K80 VanDerWaalsContact O-CE 3.22Å; D76-K80 WeakPolarHBondContact O-CE 3.39Å; D76-K80 WeakPolarHBondContact O-CG 3.18Å; D76-K80 PolarHBondContact O-NZ 2.93Å
77F96Very high89.2Confident41 Ų4161 Ų6118%0.1830%0.296CS..Hα-helixtrans-77.2-47.1173.4-160.3-78.9000111Y73 M74 P75 M79 K80 L81 L95 D98 F99 T102Y73-F77 WeakPolarHBondContact O-CB 3.25Å; Y73-F77 PolarHBondContact O-N 3.09Å; M74-F77 WeakPolarHBondContact O-CA 3.41Å; M74-F77 WeakPolarHBondContact O-CB 3.3Å; M74-F77 PolarHBondContact O-N 3.07Å; P75-F77 PolarHBondContact O-N 2.72Å; F77-M79 PolarHBondContact O-N 3.3Å; F77-K80 WeakPolarHBondContact O-CB 3.22Å; F77-K80 PolarHBondContact O-N 3.28Å; F77-L81 HydrophobicContact CD1-CD1 4.32Å; F77-L81 HydrophobicContact CD1-CG 4.42Å; F77-L81 HydrophobicContact CE1-CD1 4.44Å; F77-L81 HydrophobicContact CE1-CD2 4.32Å; F77-L81 HydrophobicContact CE1-CG 4.47Å; F77-L95 HydrophobicContact CB-CD1 4.22Å; F77-L95 HydrophobicContact CD1-CD1 3.69Å; F77-L95 HydrophobicContact CG-CD1 4.37Å; F77-D98 HydrophobicContact CE1-CB 3.76Å; F77-D98 HydrophobicContact CZ-CB 3.81Å; F77-F99 HydrophobicContact CB-CD2 3.79Å; F77-F99 HydrophobicContact CB-CE2 4.13Å; F77-F99 HydrophobicContact CD1-CD2 4.31Å; F77-F99 AromaticContact CD2-CD2 3.75Å; F77-F99 HydrophobicContact CD2-CD2 3.75Å; F77-F99 HydrophobicContact CD2-CE2 4.35Å; F77-F99 HydrophobicContact CE2-CD2 4.39Å; F77-F99 AromaticContact CG-CD2 3.7Å; F77-F99 HydrophobicContact CG-CD2 3.7Å; F77-F99 HydrophobicContact CG-CE2 4.41Å; F77-T102 HydrophobicContact CE2-CG2 3.72Å; F77-T102 HydrophobicContact CZ-CG2 4.14Å
78L95Very high88.9Confident0 Ų061.3 Ų61.30%030%0.298CS..Hα-helixtrans-56-39.1174.1176.757000111.4F46 F54 M74 P75 K80 L81 Y83 T91 L95 V376F46-L78 HydrophobicContact CE1-CD2 3.89Å; F46-L78 HydrophobicContact CE1-CG 4.17Å; F46-L78 HydrophobicContact CZ-CB 4.09Å; F46-L78 HydrophobicContact CZ-CD2 3.93Å; F46-L78 HydrophobicContact CZ-CG 4Å; F54-L78 HydrophobicContact CD2-CD2 3.77Å; F54-L78 HydrophobicContact CE2-CD2 3.78Å; M74-L78 PolarHBondContact O-N 3.1Å; P75-L78 PolarHBondContact O-N 2.98Å; L78-K80 PolarHBondContact O-N 2.63Å; L78-K80 VanDerWaalsContact O-N 3.12Å; L78-L81 HydrophobicContact CD1-CD1 4.49Å; L78-L81 PolarHBondContact O-N 2.93Å; L78-L81 VanDerWaalsContact O-N 3.11Å; L78-Y83 VanDerWaalsContact O-CD1 3.25Å; L78-Y83 WeakPolarHBondContact O-CD1 3.11Å; L78-T91 HydrophobicContact CD1-CG2 3.87Å; L78-L95 HydrophobicContact CB-CD1 4.03Å; L78-L95 HydrophobicContact CB-CD2 4.11Å; L78-L95 HydrophobicContact CD1-CD2 4.28Å; L78-L95 HydrophobicContact CD2-CD2 4.38Å; L78-L95 HydrophobicContact CG-CD2 4.48Å; L78-V376 HydrophobicContact CD2-CG2 4.31Å
79M91.6Very high88.7Confident80 Ų8061.9 Ų61.939%0.39430%0.302SS..THydrogen-bonded Turntrans-60.8-19.5175.4-71.2-157-169.900115F46 P75 F77F46-M79 HydrophobicContact CD2-CE 3.6Å; F46-M79 HydrophobicContact CE1-CE 4.46Å; F46-M79 HydrophobicContact CE1-CG 4.23Å; F46-M79 HydrophobicContact CE2-CE 3.39Å; F46-M79 HydrophobicContact CE2-CG 3.76Å; F46-M79 HydrophobicContact CE2-SD 4.47Å; F46-M79 HydrophobicContact CG-CE 4.21Å; F46-M79 HydrophobicContact CZ-CE 3.88Å; F46-M79 HydrophobicContact CZ-CG 3.44Å; F46-M79 VanDerWaalsContact CZ-CG 3.44Å; F46-M79 WeakPolarHBondContact O-CE 3.44Å; P75-M79 PolarHBondContact O-N 3.07Å; P75-M79 VanDerWaalsContact O-N 3.09Å; F77-M79 PolarHBondContact O-N 3.3Å
80K90.7Very high88.5Confident153 Ų15365.3 Ų65.367%0.66532%0.319SS*.THydrogen-bonded Turntrans-90.3-18.1178.8-63163.5-171122.90112.7D76 F77 L78D76-K80 WeakPolarHBondContact O-CD 3.18Å; D76-K80 VanDerWaalsContact O-CE 3.22Å; D76-K80 WeakPolarHBondContact O-CE 3.39Å; D76-K80 WeakPolarHBondContact O-CG 3.18Å; D76-K80 PolarHBondContact O-NZ 2.93Å; F77-K80 WeakPolarHBondContact O-CB 3.22Å; F77-K80 PolarHBondContact O-N 3.28Å; L78-K80 PolarHBondContact O-N 2.63Å; L78-K80 VanDerWaalsContact O-N 3.12Å
81L89.4Confident88.3Confident25 Ų2565.9 Ų65.913%0.13132%0.322CS..SBendtrans-78.4159.8177.3-63.3176.9000111F77 L78 Y83 T91 L95F77-L81 HydrophobicContact CD1-CD1 4.32Å; F77-L81 HydrophobicContact CD1-CG 4.42Å; F77-L81 HydrophobicContact CE1-CD1 4.44Å; F77-L81 HydrophobicContact CE1-CD2 4.32Å; F77-L81 HydrophobicContact CE1-CG 4.47Å; L78-L81 HydrophobicContact CD1-CD1 4.49Å; L78-L81 PolarHBondContact O-N 2.93Å; L78-L81 VanDerWaalsContact O-N 3.11Å; L81-Y83 WeakPolarHBondContact O-CD1 3.35Å; L81-Y83 PolarHBondContact O-N 3.2Å; L81-T91 HydrophobicContact CB-CG2 3.67Å; L81-T91 HydrophobicContact CD1-CG2 4Å; L81-T91 HydrophobicContact CG-CG2 4.49Å; L81-L95 HydrophobicContact CD1-CB 3.76Å; L81-L95 HydrophobicContact CD1-CD1 4.05Å
82P81.2Confident88.3Confident65 Ų6564.9 Ų64.942%0.42231%0.314SS..  trans-78.944.4-179.433.6-37000113.7N84 K85P82-N84 PolarHBondContact O-N 2.83Å; P82-N84 VanDerWaalsContact O-N 3.09Å; P82-K85 HydrophobicContact CB-CD 3.94Å; P82-K85 HydrophobicContact CB-CG 4.14Å; P82-K85 WeakPolarHBondContact O-CB 3.24Å; P82-K85 PolarHBondContact O-N 2.72Å
83Y75.2Confident88.2Confident30 Ų3063 Ų6312%0.11830%0.304CS..G310 helixtrans-58.7-24.5-178.866.6-85.1000113.3D47 L50 I52 L78 L81 K85 M88D47-Y83 PolarHBondContact OD2-OH 2.84Å; D47-Y83 VanDerWaalsContact OD2-OH 3.09Å; L50-Y83 HydrophobicContact CD1-CE2 4.12Å; I52-Y83 HydrophobicContact CD1-CD2 4.08Å; I52-Y83 HydrophobicContact CD1-CE2 3.95Å; L78-Y83 VanDerWaalsContact O-CD1 3.25Å; L78-Y83 WeakPolarHBondContact O-CD1 3.11Å; L81-Y83 WeakPolarHBondContact O-CD1 3.35Å; L81-Y83 PolarHBondContact O-N 3.2Å; Y83-K85 PolarHBondContact O-N 3.07Å; Y83-M88 HydrophobicContact CD2-CE 4.13Å; Y83-M88 HydrophobicContact CG-CE 4.41Å
84N65Low88.1Confident113 Ų11362.9 Ų62.960%0.60431%0.307SS*.G310 helixtrans-67.6-9.6175.4661.2000114.5P82 L86P82-N84 PolarHBondContact O-N 2.83Å; P82-N84 VanDerWaalsContact O-N 3.09Å; N84-L86 PolarHBondContact O-N 3.27Å
85K62.2Low88Confident161 Ų16162.9 Ų62.970%0.731%0.307SS*.G310 helixtrans-82.718177.2-62.6-172.3-175.7175.80114.2P82 Y83 N87P82-K85 HydrophobicContact CB-CD 3.94Å; P82-K85 HydrophobicContact CB-CG 4.14Å; P82-K85 WeakPolarHBondContact O-CB 3.24Å; P82-K85 PolarHBondContact O-N 2.72Å; Y83-K85 PolarHBondContact O-N 3.07Å; K85-N87 PolarHBondContact O-N 2.99Å; K85-N87 VanDerWaalsContact O-N 3.07Å
86L61.7Low88.1Confident128 Ų12862.5 Ų62.567%0.6730%0.304SS*.SBendtrans62.36.2177.2-72.9162.4000116.6N84 V380N84-L86 PolarHBondContact O-N 3.27Å; L86-V380 HydrophobicContact CD2-CG1 3.85Å; L86-V380 HydrophobicContact CD2-CG2 4.32Å
87N86.2Confident88.1Confident84 Ų8459.5 Ų59.545%0.44929%0.288SS..  trans-103.968168.7-167-8.7000110.8K85 K89 E90 T91K85-N87 PolarHBondContact O-N 2.99Å; K85-N87 VanDerWaalsContact O-N 3.07Å; N87-K89 VanDerWaalsContact C-N 3.28Å; N87-K89 PolarHBondContact O-N 3.43Å; N87-E90 VanDerWaalsContact CG-CB 3.47Å; N87-E90 WeakPolarHBondContact ND2-CB 3.3Å; N87-E90 VanDerWaalsContact OD1-CB 3.31Å; N87-E90 WeakPolarHBondContact OD1-CB 3.28Å; N87-E90 PolarHBondContact OD1-N 3.29Å; N87-T91 WeakPolarHBondContact O-CB 3.46Å; N87-T91 PolarHBondContact O-N 3.48Å; N87-T91 PolarHBondContact O-OG1 3.36Å
88M91.5Very high88.2Confident7 Ų760.4 Ų60.43%0.03430%0.295CS..Hα-helixtrans-64.2-35.1178.6-175.562.475.400111.5Y83 E90 T91 L92 V376 V378 Y387Y83-M88 HydrophobicContact CD2-CE 4.13Å; Y83-M88 HydrophobicContact CG-CE 4.41Å; M88-E90 PolarHBondContact O-N 3.34Å; M88-T91 PolarHBondContact O-N 2.77Å; M88-L92 HydrophobicContact CG-CD1 4.04Å; M88-L92 HydrophobicContact CG-CG 4.26Å; M88-L92 WeakPolarHBondContact O-CG 3.26Å; M88-L92 PolarHBondContact O-N 3.1Å; M88-L92 HydrophobicContact SD-CD1 4.49Å; M88-L92 HydrophobicContact SD-CG 4.18Å; M88-V376 HydrophobicContact CE-CG1 4.03Å; M88-V376 HydrophobicContact SD-CG1 4.29Å; M88-V378 HydrophobicContact CE-CG2 3.8Å; M88-V378 HydrophobicContact CG-CG2 4.42Å; M88-Y387 HydrophobicContact CB-CD1 4.11Å; M88-Y387 HydrophobicContact CB-CD2 4.01Å; M88-Y387 HydrophobicContact CB-CE1 3.84Å; M88-Y387 HydrophobicContact CB-CE2 3.72Å; M88-Y387 HydrophobicContact CB-CG 4.2Å; M88-Y387 HydrophobicContact CG-CD1 4.1Å; M88-Y387 HydrophobicContact CG-CD2 3.66Å; M88-Y387 HydrophobicContact CG-CE1 4.32Å; M88-Y387 HydrophobicContact CG-CE2 3.9Å; M88-Y387 HydrophobicContact CG-CG 3.77Å
89K93.8Very high88.3Confident79 Ų7960.4 Ų60.434%0.34330%0.295SS..Hα-helixtrans-57.8-50.8178.3179.4160.4178.7149.20112.4N87 L92 K93 Y387 V469N87-K89 VanDerWaalsContact C-N 3.28Å; N87-K89 PolarHBondContact O-N 3.43Å; K89-L92 PolarHBondContact O-N 2.96Å; K89-K93 PolarHBondContact O-N 3.44Å; K89-Y387 HydrophobicContact CB-CE1 4.34Å; K89-V469 HydrophobicContact CB-CG1 4.4Å; K89-V469 VanDerWaalsContact CE-O 3.3Å; K89-V469 WeakPolarHBondContact CE-O 3.34Å; K89-V469 HydrophobicContact CG-CB 4.09Å; K89-V469 HydrophobicContact CG-CG1 3.94Å; K89-V469 PolarHBondContact NZ-O 2.92Å
90E93.8Very high88.6Confident92 Ų9256.6 Ų56.643%0.4328%0.276SS..Hα-helixtrans-71.1-33.6176.1-162.358.7-150.100111.8N87 M88 L92 K93 Q94N87-E90 VanDerWaalsContact CG-CB 3.47Å; N87-E90 WeakPolarHBondContact ND2-CB 3.3Å; N87-E90 VanDerWaalsContact OD1-CB 3.31Å; N87-E90 WeakPolarHBondContact OD1-CB 3.28Å; N87-E90 PolarHBondContact OD1-N 3.29Å; M88-E90 PolarHBondContact O-N 3.34Å; E90-L92 VanDerWaalsContact C-N 3.29Å; E90-L92 PolarHBondContact O-N 2.69Å; E90-K93 PolarHBondContact O-N 3.14Å; E90-Q94 WeakPolarHBondContact O-CB 3.46Å; E90-Q94 PolarHBondContact O-N 3.35Å
91T95.3Very high88.9Confident12 Ų1251.4 Ų51.47%0.07426%0.262CS..Hα-helixtrans-63.6-34.8176.6-53.40000112.3L78 L81 N87 M88 L95L78-T91 HydrophobicContact CD1-CG2 3.87Å; L81-T91 HydrophobicContact CB-CG2 3.67Å; L81-T91 HydrophobicContact CD1-CG2 4Å; L81-T91 HydrophobicContact CG-CG2 4.49Å; N87-T91 WeakPolarHBondContact O-CB 3.46Å; N87-T91 PolarHBondContact O-N 3.48Å; N87-T91 PolarHBondContact O-OG1 3.36Å; M88-T91 PolarHBondContact O-N 2.77Å; T91-L95 VanDerWaalsContact O-CB 3.28Å; T91-L95 WeakPolarHBondContact O-CB 3.22Å; T91-L95 PolarHBondContact O-N 3Å
92L97.1Very high89.2Confident0 Ų051.7 Ų51.70%026%0.264CS..Hα-helixtrans-72.6-35.4175.3-71.4171.8000112.6M88 K89 E90 L95 F96 V376 Y387 A389 V469M88-L92 HydrophobicContact CG-CD1 4.04Å; M88-L92 HydrophobicContact CG-CG 4.26Å; M88-L92 WeakPolarHBondContact O-CG 3.26Å; M88-L92 PolarHBondContact O-N 3.1Å; M88-L92 HydrophobicContact SD-CD1 4.49Å; M88-L92 HydrophobicContact SD-CG 4.18Å; K89-L92 PolarHBondContact O-N 2.96Å; E90-L92 VanDerWaalsContact C-N 3.29Å; E90-L92 PolarHBondContact O-N 2.69Å; L92-L95 HydrophobicContact CD2-CD2 4.01Å; L92-L95 WeakPolarHBondContact O-CB 3.31Å; L92-L95 PolarHBondContact O-N 2.82Å; L92-F96 VanDerWaalsContact O-CD2 3.25Å; L92-F96 WeakPolarHBondContact O-CD2 3.08Å; L92-F96 PolarHBondContact O-N 2.81Å; L92-V376 HydrophobicContact CD1-CG2 4.44Å; L92-V376 HydrophobicContact CD2-CG2 3.96Å; L92-Y387 HydrophobicContact CD1-CG 4.42Å; L92-A389 HydrophobicContact CB-CB 4.02Å; L92-A389 HydrophobicContact CD1-CB 4.16Å; L92-A389 HydrophobicContact CG-CB 4.5Å; L92-V469 HydrophobicContact CB-CG1 4.47Å; L92-V469 HydrophobicContact CB-CG2 4.38Å; L92-V469 HydrophobicContact CD1-CG1 4.18Å
93K96.8Very high89.9Confident69 Ų6948.6 Ų48.630%0.325%0.245SC..Hα-helixtrans-62.5-48.4170.2-70.6-174.1169.4-166.20111.8K89 E90 L95 F96 L97 P467 V469K89-K93 PolarHBondContact O-N 3.44Å; E90-K93 PolarHBondContact O-N 3.14Å; K93-L95 VanDerWaalsContact C-N 3.32Å; K93-L95 PolarHBondContact O-N 2.66Å; K93-F96 PolarHBondContact O-N 3.17Å; K93-L97 PolarHBondContact O-N 3.25Å; K93-P467 HydrophobicContact CG-CG 4.39Å; K93-V469 HydrophobicContact CG-CG2 3.85Å
94Q95.3Very high90.8Very high77 Ų7750.5 Ų50.536%0.3626%0.259SS..Hα-helixtrans-63.2-38177.7-165.468.25200111.7E90 F96 L97 D98E90-Q94 WeakPolarHBondContact O-CB 3.46Å; E90-Q94 PolarHBondContact O-N 3.35Å; Q94-F96 PolarHBondContact O-N 3.46Å; Q94-L97 PolarHBondContact O-N 2.93Å; Q94-D98 WeakPolarHBondContact CG-OD2 3.46Å; Q94-D98 PolarHBondContact NE2-OD1 2.82Å; Q94-D98 PolarHBondContact NE2-OD2 3.45Å; Q94-D98 VanDerWaalsContact NE2-OD2 3.17Å; Q94-D98 WeakPolarHBondContact O-CB 3.27Å; Q94-D98 PolarHBondContact O-N 2.88Å
95L97.4Very high92.2Very high0 Ų047.3 Ų47.30%024%0.244CC..Hα-helixtrans-53.1-53.9175.1172.465.1000111.4M74 F77 L78 L81 T91 L92 K93 F99M74-L95 HydrophobicContact CG-CD1 3.94Å; M74-L95 HydrophobicContact CG-CD2 4.03Å; M74-L95 HydrophobicContact CG-CG 4.2Å; M74-L95 HydrophobicContact SD-CD2 4.08Å; M74-L95 HydrophobicContact SD-CG 4.5Å; F77-L95 HydrophobicContact CB-CD1 4.22Å; F77-L95 HydrophobicContact CD1-CD1 3.69Å; F77-L95 HydrophobicContact CG-CD1 4.37Å; L78-L95 HydrophobicContact CB-CD1 4.03Å; L78-L95 HydrophobicContact CB-CD2 4.11Å; L78-L95 HydrophobicContact CD1-CD2 4.28Å; L78-L95 HydrophobicContact CD2-CD2 4.38Å; L78-L95 HydrophobicContact CG-CD2 4.48Å; L81-L95 HydrophobicContact CD1-CB 3.76Å; L81-L95 HydrophobicContact CD1-CD1 4.05Å; T91-L95 VanDerWaalsContact O-CB 3.28Å; T91-L95 WeakPolarHBondContact O-CB 3.22Å; T91-L95 PolarHBondContact O-N 3Å; L92-L95 HydrophobicContact CD2-CD2 4.01Å; L92-L95 WeakPolarHBondContact O-CB 3.31Å; L92-L95 PolarHBondContact O-N 2.82Å; K93-L95 VanDerWaalsContact C-N 3.32Å; K93-L95 PolarHBondContact O-N 2.66Å; L95-F99 WeakPolarHBondContact O-CB 3.35Å; L95-F99 PolarHBondContact O-N 3.14Å
96F98.4Very high93.8Very high0 Ų044.3 Ų44.30%024%0.24CC..Hα-helixtrans-65.7-44.6-176.9-80.6-128.3000111.3L92 K93 Q94 D100 A372 V374 A389 A391 L445 P465 P467L92-F96 VanDerWaalsContact O-CD2 3.25Å; L92-F96 WeakPolarHBondContact O-CD2 3.08Å; L92-F96 PolarHBondContact O-N 2.81Å; K93-F96 PolarHBondContact O-N 3.17Å; Q94-F96 PolarHBondContact O-N 3.46Å; F96-D100 WeakPolarHBondContact O-CB 3.26Å; F96-D100 PolarHBondContact O-N 2.83Å; F96-A372 HydrophobicContact CD1-CB 4.43Å; F96-A372 HydrophobicContact CE1-CB 3.56Å; F96-A372 WeakPolarHBondContact CE1-O 2.96Å; F96-A372 HydrophobicContact CZ-CB 3.86Å; F96-V374 HydrophobicContact CE2-CB 4.27Å; F96-V374 HydrophobicContact CE2-CG2 3.92Å; F96-V374 HydrophobicContact CZ-CB 4.23Å; F96-V374 HydrophobicContact CZ-CG2 3.73Å; F96-A389 HydrophobicContact CE2-CB 3.85Å; F96-A389 HydrophobicContact CZ-CB 3.98Å; F96-A391 HydrophobicContact CD1-CB 3.95Å; F96-A391 HydrophobicContact CE1-CB 3.78Å; F96-L445 HydrophobicContact CB-CD2 4.4Å; F96-L445 HydrophobicContact CD1-CD2 4.24Å; F96-P465 WeakPolarHBondContact CB-O 3.39Å; F96-P465 WeakPolarHBondContact CD1-O 3.42Å; F96-P467 HydrophobicContact CB-CG 3.89Å; F96-P467 HydrophobicContact CD1-CB 3.73Å; F96-P467 HydrophobicContact CD1-CG 3.84Å; F96-P467 HydrophobicContact CD2-CB 4.34Å; F96-P467 HydrophobicContact CD2-CG 3.88Å; F96-P467 HydrophobicContact CE1-CB 3.74Å; F96-P467 HydrophobicContact CE1-CG 4.27Å; F96-P467 HydrophobicContact CE2-CB 4.36Å; F96-P467 HydrophobicContact CE2-CG 4.32Å; F96-P467 HydrophobicContact CG-CB 4.03Å; F96-P467 HydrophobicContact CG-CG 3.62Å; F96-P467 HydrophobicContact CZ-CB 4.07Å; F96-P467 HydrophobicContact CZ-CG 4.49Å
97L97.3Very high95.4Very high34 Ų3444.9 Ų44.918%0.17824%0.24CC..Hα-helixtrans-63.7-48.4179.9-71.7165.2000112.7K93 Q94 A101 L458 T459 P465K93-L97 PolarHBondContact O-N 3.25Å; Q94-L97 PolarHBondContact O-N 2.93Å; L97-A101 WeakPolarHBondContact O-CB 3.45Å; L97-A101 PolarHBondContact O-N 2.71Å; L97-A101 VanDerWaalsContact O-N 3.13Å; L97-L458 HydrophobicContact CD2-CB 3.92Å; L97-T459 HydrophobicContact CD1-CG2 4.19Å; L97-T459 HydrophobicContact CD2-CG2 3.93Å; L97-P465 HydrophobicContact CD2-CG 4.01Å
98D96.6Very high95.8Very high59 Ų5941.3 Ų41.332%0.31622%0.221SC..Hα-helixtrans-70.8-38.8-180-75.5-13.5000111.8F77 Q94 A101 T102F77-D98 HydrophobicContact CE1-CB 3.76Å; F77-D98 HydrophobicContact CZ-CB 3.81Å; Q94-D98 WeakPolarHBondContact CG-OD2 3.46Å; Q94-D98 PolarHBondContact NE2-OD1 2.82Å; Q94-D98 PolarHBondContact NE2-OD2 3.45Å; Q94-D98 VanDerWaalsContact NE2-OD2 3.17Å; Q94-D98 WeakPolarHBondContact O-CB 3.27Å; Q94-D98 PolarHBondContact O-N 2.88Å; D98-A101 PolarHBondContact O-N 3.48Å; D98-T102 WeakPolarHBondContact O-CG2 3.41Å; D98-T102 PolarHBondContact O-N 2.71Å
99F97.9Very high95.9Very high0 Ų044.9 Ų44.90%023%0.234CC..Hα-helixtrans-66.2-46.4179.3-169.2-92.1000111.2Y69 C70 M74 F77 L95 A101 T102 L103 L445Y69-F99 AromaticContact CD1-CE1 3.78Å; Y69-F99 HydrophobicContact CD1-CE1 3.78Å; Y69-F99 HydrophobicContact CD1-CE2 4.46Å; Y69-F99 AromaticContact CD1-CZ 3.47Å; Y69-F99 HydrophobicContact CD1-CZ 3.47Å; Y69-F99 VanDerWaalsContact CD1-CZ 3.47Å; Y69-F99 AromaticContact CE1-CE1 3.92Å; Y69-F99 HydrophobicContact CE1-CE1 3.92Å; Y69-F99 AromaticContact CE1-CE2 3.99Å; Y69-F99 HydrophobicContact CE1-CE2 3.99Å; Y69-F99 AromaticContact CE1-CZ 3.41Å; Y69-F99 HydrophobicContact CE1-CZ 3.41Å; Y69-F99 VanDerWaalsContact CE1-CZ 3.41Å; C70-F99 HydrophobicContact CB-CE1 4.36Å; M74-F99 HydrophobicContact CB-CD2 4.38Å; M74-F99 HydrophobicContact CB-CE2 3.95Å; M74-F99 HydrophobicContact CB-CZ 4.01Å; M74-F99 HydrophobicContact CE-CD1 4.13Å; M74-F99 HydrophobicContact CE-CE1 4.28Å; M74-F99 HydrophobicContact CG-CD2 4.46Å; F77-F99 HydrophobicContact CB-CD2 3.79Å; F77-F99 HydrophobicContact CB-CE2 4.13Å; F77-F99 HydrophobicContact CD1-CD2 4.31Å; F77-F99 AromaticContact CD2-CD2 3.75Å; F77-F99 HydrophobicContact CD2-CD2 3.75Å; F77-F99 HydrophobicContact CD2-CE2 4.35Å; F77-F99 HydrophobicContact CE2-CD2 4.39Å; F77-F99 AromaticContact CG-CD2 3.7Å; F77-F99 HydrophobicContact CG-CD2 3.7Å; F77-F99 HydrophobicContact CG-CE2 4.41Å; L95-F99 WeakPolarHBondContact O-CB 3.35Å; L95-F99 PolarHBondContact O-N 3.14Å; F99-A101 VanDerWaalsContact C-N 3.34Å; F99-A101 PolarHBondContact O-N 2.92Å; F99-T102 WeakPolarHBondContact O-CB 3.31Å; F99-T102 PolarHBondContact O-N 2.92Å; F99-T102 PolarHBondContact O-OG1 2.98Å; F99-L103 HydrophobicContact CE1-CD2 4.42Å; F99-L445 HydrophobicContact CD1-CD1 4.48Å
100D98.1Very high96Very high0 Ų044.1 Ų44.10%024%0.242CC..Hα-helixtrans-58.6-45.6175-16858.4000111.4F96 T102 L103 L445 G446 H448 K451 P465F96-D100 WeakPolarHBondContact O-CB 3.26Å; F96-D100 PolarHBondContact O-N 2.83Å; D100-T102 PolarHBondContact O-N 2.87Å; D100-T102 VanDerWaalsContact O-N 3.09Å; D100-L103 VanDerWaalsContact O-CB 3.3Å; D100-L103 WeakPolarHBondContact O-CB 3.47Å; D100-L103 PolarHBondContact O-N 2.76Å; D100-L445 HydrophobicContact CB-CD2 3.81Å; D100-L445 WeakPolarHBondContact OD1-CA 3.41Å; D100-G446 PolarHBondContact OD1-N 2.98Å; D100-H448 PolarHBondContact O-CE1 3.41Å; D100-H448 PolarHBondContact O-NE2 2.98Å; D100-H448 IonicContact OD1-CE1 2.65Å; D100-H448 PolarHBondContact OD1-CE1 3.06Å; D100-H448 IonicContact OD1-NE2 3.36Å; D100-H448 IonicContact OD2-CE1 3.8Å; D100-H448 IonicContact OD2-NE2 3.62Å; D100-K451 IonicContact OD1-NZ 3.41Å; D100-K451 PolarHBondContact OD1-NZ 2.94Å; D100-K451 IonicContact OD2-NZ 3.17Å; D100-K451 PolarHBondContact OD2-NZ 3.5Å; D100-P465 HydrophobicContact CB-CB 3.59Å; D100-P465 HydrophobicContact CB-CG 3.9Å; D100-P465 WeakPolarHBondContact OD2-CB 3.16Å; D100-P465 VanDerWaalsContact OD2-CG 3.25Å; D100-P465 WeakPolarHBondContact OD2-CG 3.13Å
101A95.7Very high96.1Very high44 Ų4442 Ų4236%0.36424%0.236SC..Hα-helixtrans-59.7-22.6175.400000113.6L97 D98 F99 V104 L458L97-A101 WeakPolarHBondContact O-CB 3.45Å; L97-A101 PolarHBondContact O-N 2.71Å; L97-A101 VanDerWaalsContact O-N 3.13Å; D98-A101 PolarHBondContact O-N 3.48Å; F99-A101 VanDerWaalsContact C-N 3.34Å; F99-A101 PolarHBondContact O-N 2.92Å; A101-V104 WeakPolarHBondContact O-CG2 3.45Å; A101-L458 HydrophobicContact CB-CD1 4.21Å
102T96.1Very high96.1Very high31 Ų3141.4 Ų41.419%0.1923%0.232CC..Hα-helixtrans-75.7-23.8172.276.20000113.9F77 D98 F99 D100 V104 T105 T108F77-T102 HydrophobicContact CE2-CG2 3.72Å; F77-T102 HydrophobicContact CZ-CG2 4.14Å; D98-T102 WeakPolarHBondContact O-CG2 3.41Å; D98-T102 PolarHBondContact O-N 2.71Å; F99-T102 WeakPolarHBondContact O-CB 3.31Å; F99-T102 PolarHBondContact O-N 2.92Å; F99-T102 PolarHBondContact O-OG1 2.98Å; D100-T102 PolarHBondContact O-N 2.87Å; D100-T102 VanDerWaalsContact O-N 3.09Å; T102-V104 PolarHBondContact O-N 2.86Å; T102-T105 WeakPolarHBondContact O-CB 3.3Å; T102-T105 WeakPolarHBondContact O-CG2 3.25Å; T102-T105 PolarHBondContact O-N 2.83Å; T102-T105 PolarHBondContact O-OG1 2.9Å; T102-T108 WeakPolarHBondContact O-CB 3.47Å; T102-T108 PolarHBondContact O-OG1 2.96Å
103L96.3Very high96Very high1 Ų143.7 Ų43.71%0.00525%0.248CC..Hα-helixtrans-63.8-29.8-174.1-62.4175.3000112.6V66 Y69 F99 D100 T108 R109 L112 L445V66-L103 HydrophobicContact CG1-CD1 3.96Å; Y69-L103 HydrophobicContact CD1-CD2 3.55Å; Y69-L103 HydrophobicContact CE1-CD2 3.75Å; Y69-L103 HydrophobicContact CG-CD2 4.4Å; F99-L103 HydrophobicContact CE1-CD2 4.42Å; D100-L103 VanDerWaalsContact O-CB 3.3Å; D100-L103 WeakPolarHBondContact O-CB 3.47Å; D100-L103 PolarHBondContact O-N 2.76Å; L103-T108 HydrophobicContact CD2-CG2 4Å; L103-R109 VanDerWaalsContact O-CG 3.25Å; L103-R109 WeakPolarHBondContact O-CG 3.46Å; L103-L112 HydrophobicContact CD2-CD1 4.34Å; L103-L445 HydrophobicContact CD1-CB 4.44Å
104V93.7Very high95.9Very high69 Ų6947.6 Ų47.642%0.41827%0.265SS..THydrogen-bonded Turntrans-82.4-6175.5-690000114.7A101 T102 H448A101-V104 WeakPolarHBondContact O-CG2 3.45Å; T102-V104 PolarHBondContact O-N 2.86Å; V104-H448 HydrophobicContact CG1-CB 3.84Å; V104-H448 WeakPolarHBondContact CG1-CD2 3.39Å
105T95.4Very high95.9Very high46 Ų4644.6 Ų44.628%0.28225%0.251SS..SBendtrans-67.8144.5178.564.50000111.2T102 E107 T108 R109T102-T105 WeakPolarHBondContact O-CB 3.3Å; T102-T105 WeakPolarHBondContact O-CG2 3.25Å; T102-T105 PolarHBondContact O-N 2.83Å; T102-T105 PolarHBondContact O-OG1 2.9Å; T105-E107 PolarHBondContact O-N 2.87Å; T105-T108 PolarHBondContact O-N 2.82Å; T105-T108 WeakPolarHBondContact OG1-CB 3.44Å; T105-T108 PolarHBondContact OG1-N 3.13Å; T105-T108 PolarHBondContact OG1-OG1 3.01Å; T105-R109 WeakPolarHBondContact O-CB 3.19Å; T105-R109 WeakPolarHBondContact O-CG 3.16Å; T105-R109 PolarHBondContact O-N 3.04Å
106P94.6Very high95.6Very high98 Ų9845.1 Ų45.164%0.63626%0.255SS*.Hα-helixtrans-55.6-34.9178.3-26.435.2000113.6A110P106-A110 WeakPolarHBondContact O-CB 3.42Å; P106-A110 PolarHBondContact O-N 2.9Å; P106-A110 VanDerWaalsContact O-N 3.13Å
107E95.3Very high95.2Very high140 Ų14050.8 Ų50.865%0.65428%0.281SS*.Hα-helixtrans-64.1-51.8176.9-6772.5-163.200111.4T105 A110 V111T105-E107 PolarHBondContact O-N 2.87Å; E107-A110 PolarHBondContact O-N 3.39Å; E107-V111 PolarHBondContact O-N 3.01Å
108T95.6Very high94.6Very high9 Ų952.2 Ų52.26%0.05529%0.292CS..Hα-helixtrans-69.5-41.5179.1-62.60000111.9Y69 T102 L103 T105 A110 V111 L112Y69-T108 HydrophobicContact CD1-CG2 4.41Å; Y69-T108 HydrophobicContact CD2-CG2 4.27Å; Y69-T108 HydrophobicContact CE1-CG2 3.81Å; Y69-T108 HydrophobicContact CE2-CG2 3.64Å; Y69-T108 WeakPolarHBondContact OH-CG2 3.29Å; Y69-T108 PolarHBondContact OH-OG1 2.67Å; Y69-T108 VanDerWaalsContact OH-OG1 3.08Å; T102-T108 WeakPolarHBondContact O-CB 3.47Å; T102-T108 PolarHBondContact O-OG1 2.96Å; L103-T108 HydrophobicContact CD2-CG2 4Å; T105-T108 PolarHBondContact O-N 2.82Å; T105-T108 WeakPolarHBondContact OG1-CB 3.44Å; T105-T108 PolarHBondContact OG1-N 3.13Å; T105-T108 PolarHBondContact OG1-OG1 3.01Å; T108-A110 PolarHBondContact O-N 3.06Å; T108-V111 CarbonylContact O-C 3.59Å; T108-V111 WeakPolarHBondContact O-CA 3.22Å; T108-V111 WeakPolarHBondContact O-CB 3.39Å; T108-V111 PolarHBondContact O-N 3.5Å; T108-L112 HydrophobicContact CG2-CD1 4.08Å; T108-L112 HydrophobicContact CG2-CG 4.14Å; T108-L112 WeakPolarHBondContact O-CG 3.44Å; T108-L112 PolarHBondContact O-N 3.43Å
109R94.3Very high93.8Very high82 Ų8251.7 Ų51.731%0.30929%0.289SS..Hα-helixtrans-57.5-34.9175.2-71.6-168.563.6-179.7-4.4112.7L103 T105 L112 S113 E363 I366L103-R109 VanDerWaalsContact O-CG 3.25Å; L103-R109 WeakPolarHBondContact O-CG 3.46Å; T105-R109 WeakPolarHBondContact O-CB 3.19Å; T105-R109 WeakPolarHBondContact O-CG 3.16Å; T105-R109 PolarHBondContact O-N 3.04Å; R109-L112 PolarHBondContact O-N 3.25Å; R109-S113 WeakPolarHBondContact O-CB 3.47Å; R109-S113 PolarHBondContact O-N 3.01Å; R109-E363 IonicContact CZ-OE2 2.67Å; R109-E363 IonicContact NH1-OE2 3.56Å; R109-E363 PolarHBondContact NH1-OE2 3.41Å; R109-E363 IonicContact NH2-OE1 2.79Å; R109-E363 IonicContact NH2-OE2 3.41Å; R109-E363 PolarHBondContact NH2-OE2 2.86Å; R109-I366 VanDerWaalsContact CZ-CD1 3.47Å; R109-I366 VanDerWaalsContact NH1-CD1 3.3Å
110A95.1Very high92.8Very high63 Ų6357.6 Ų57.652%0.52132%0.315SS..Hα-helixtrans-68.5-32.7173.500000113P106 E107 T108 K114P106-A110 WeakPolarHBondContact O-CB 3.42Å; P106-A110 PolarHBondContact O-N 2.9Å; P106-A110 VanDerWaalsContact O-N 3.13Å; E107-A110 PolarHBondContact O-N 3.39Å; T108-A110 PolarHBondContact O-N 3.06Å; A110-K114 WeakPolarHBondContact O-CB 3.37Å; A110-K114 PolarHBondContact O-N 2.99Å
111V96.2Very high91.7Very high47 Ų4760 Ų6029%0.28534%0.335SS..Hα-helixtrans-69.2-48172178.40000110.5Y69 Y73 E107 T108 S113 K114 M115Y69-V111 HydrophobicContact CD2-CG1 3.95Å; Y69-V111 HydrophobicContact CE2-CB 4.33Å; Y69-V111 HydrophobicContact CE2-CG1 4.03Å; Y73-V111 HydrophobicContact CE2-CG1 4.33Å; E107-V111 PolarHBondContact O-N 3.01Å; T108-V111 CarbonylContact O-C 3.59Å; T108-V111 WeakPolarHBondContact O-CA 3.22Å; T108-V111 WeakPolarHBondContact O-CB 3.39Å; T108-V111 PolarHBondContact O-N 3.5Å; V111-S113 PolarHBondContact O-N 3.17Å; V111-K114 PolarHBondContact O-N 3.3Å; V111-M115 HydrophobicContact CG1-CE 3.85Å; V111-M115 HydrophobicContact CG1-CG 4.39Å; V111-M115 HydrophobicContact CG1-SD 4.08Å; V111-M115 WeakPolarHBondContact O-CB 3.44Å; V111-M115 WeakPolarHBondContact O-CG 3.32Å; V111-M115 PolarHBondContact O-N 3.29Å
112L96Very high90.5Very high0 Ų062.5 Ų62.50%034%0.342CS..Hα-helixtrans-60.2-43178.3-64.5174.6000112.4E65 Y69 L103 T108 R109 K114 M115 S116 P364E65-L112 HydrophobicContact CB-CD2 4.29Å; E65-L112 HydrophobicContact CG-CB 4.2Å; E65-L112 HydrophobicContact CG-CD2 4.11Å; E65-L112 WeakPolarHBondContact O-CD2 3.39Å; Y69-L112 HydrophobicContact CD2-CD2 4.11Å; Y69-L112 HydrophobicContact CG-CD2 3.92Å; L103-L112 HydrophobicContact CD2-CD1 4.34Å; T108-L112 HydrophobicContact CG2-CD1 4.08Å; T108-L112 HydrophobicContact CG2-CG 4.14Å; T108-L112 WeakPolarHBondContact O-CG 3.44Å; T108-L112 PolarHBondContact O-N 3.43Å; R109-L112 PolarHBondContact O-N 3.25Å; L112-K114 PolarHBondContact O-N 3.39Å; L112-M115 WeakPolarHBondContact O-CB 3.3Å; L112-M115 PolarHBondContact O-N 3.25Å; L112-S116 PolarHBondContact O-N 2.94Å; L112-P364 HydrophobicContact CB-CB 3.74Å
113S94.5Very high89Confident49 Ų4962.8 Ų62.834%0.34335%0.345SS..Hα-helixtrans-57.6-48.4173.9-169.10000111.8R109 V111 M115 S116 E117R109-S113 WeakPolarHBondContact O-CB 3.47Å; R109-S113 PolarHBondContact O-N 3.01Å; V111-S113 PolarHBondContact O-N 3.17Å; S113-M115 VanDerWaalsContact C-N 3.3Å; S113-M115 PolarHBondContact O-N 3.44Å; S113-S116 PolarHBondContact O-N 3.2Å; S113-E117 WeakPolarHBondContact O-CB 3.27Å; S113-E117 WeakPolarHBondContact O-CG 3.5Å; S113-E117 PolarHBondContact O-N 2.93Å; S113-E117 PolarHBondContact OG-OE1 3.49Å
114K94.6Very high87.2Confident150 Ų15066.3 Ų66.365%0.65237%0.37SS*.Hα-helixtrans-64.6-34.5177.9-175.4-168.7170.5-156.60112.3A110 V111 L112 T118A110-K114 WeakPolarHBondContact O-CB 3.37Å; A110-K114 PolarHBondContact O-N 2.99Å; V111-K114 PolarHBondContact O-N 3.3Å; L112-K114 PolarHBondContact O-N 3.39Å; K114-T118 PolarHBondContact O-N 3.27Å; K114-T118 PolarHBondContact O-OG1 3.36Å
115M94.2Very high85.3Confident14 Ų1467 Ų677%0.06938%0.378CS..Hα-helixtrans-62.8-56.3173.7-79.6-179.7169.700110E65 R68 Y69 E72 Y73 V111 L112 S113 E117 T118 D119E65-M115 HydrophobicContact CB-CB 3.56Å; E65-M115 HydrophobicContact CB-SD 4.49Å; R68-M115 PolarHBondContact NH2-O 2.86Å; R68-M115 VanDerWaalsContact NH2-O 3.13Å; Y69-M115 HydrophobicContact CD2-CE 4.31Å; Y69-M115 HydrophobicContact CD2-SD 4.35Å; E72-M115 WeakPolarHBondContact OE2-CE 3.36Å; Y73-M115 HydrophobicContact CE2-CE 4.02Å; V111-M115 HydrophobicContact CG1-CE 3.85Å; V111-M115 HydrophobicContact CG1-CG 4.39Å; V111-M115 HydrophobicContact CG1-SD 4.08Å; V111-M115 WeakPolarHBondContact O-CB 3.44Å; V111-M115 WeakPolarHBondContact O-CG 3.32Å; V111-M115 PolarHBondContact O-N 3.29Å; L112-M115 WeakPolarHBondContact O-CB 3.3Å; L112-M115 PolarHBondContact O-N 3.25Å; S113-M115 VanDerWaalsContact C-N 3.3Å; S113-M115 PolarHBondContact O-N 3.44Å; M115-E117 VanDerWaalsContact C-N 3.31Å; M115-E117 PolarHBondContact O-N 3.36Å; M115-T118 WeakPolarHBondContact O-CA 3.41Å; M115-T118 VanDerWaalsContact O-CB 3.27Å; M115-T118 WeakPolarHBondContact O-CB 3.42Å; M115-T118 PolarHBondContact O-N 3.05Å; M115-D119 PolarHBondContact O-N 3.18Å
116S91.4Very high83.3Confident11 Ų1170.7 Ų70.78%0.07739%0.392CS..Hα-helixtrans-58.2-36.7178.6-172.20000113.5L112 S113 T118 D119 K120L112-S116 PolarHBondContact O-N 2.94Å; S113-S116 PolarHBondContact O-N 3.2Å; S116-T118 VanDerWaalsContact C-N 3.32Å; S116-T118 PolarHBondContact O-N 3.08Å; S116-D119 PolarHBondContact O-N 3.16Å; S116-K120 WeakPolarHBondContact O-CD 3.32Å; S116-K120 WeakPolarHBondContact O-CG 3.44Å; S116-K120 PolarHBondContact O-N 2.83Å; S116-K120 VanDerWaalsContact O-N 3.11Å; S116-K120 PolarHBondContact OG-NZ 3.23Å
117E89.9Confident80.9Confident119 Ų11974.2 Ų74.256%0.55640%0.397SS*.Hα-helixtrans-62.4-36.2173.3-78.5170-138.700112.8S113 M115 A121S113-E117 WeakPolarHBondContact O-CB 3.27Å; S113-E117 WeakPolarHBondContact O-CG 3.5Å; S113-E117 PolarHBondContact O-N 2.93Å; S113-E117 PolarHBondContact OG-OE1 3.49Å; M115-E117 VanDerWaalsContact C-N 3.31Å; M115-E117 PolarHBondContact O-N 3.36Å; E117-A121 PolarHBondContact O-N 2.75Å
118T86Confident78.2Confident65 Ų6576.2 Ų76.240%0.39941%0.407SS..Hα-helixtrans-65.7-46.6176.6-49.80000110.7K114 M115 S116 K120 A121 D122K114-T118 PolarHBondContact O-N 3.27Å; K114-T118 PolarHBondContact O-OG1 3.36Å; M115-T118 WeakPolarHBondContact O-CA 3.41Å; M115-T118 VanDerWaalsContact O-CB 3.27Å; M115-T118 WeakPolarHBondContact O-CB 3.42Å; M115-T118 PolarHBondContact O-N 3.05Å; S116-T118 VanDerWaalsContact C-N 3.32Å; S116-T118 PolarHBondContact O-N 3.08Å; T118-K120 VanDerWaalsContact C-N 3.3Å; T118-K120 PolarHBondContact O-N 3.08Å; T118-A121 WeakPolarHBondContact O-CA 3.2Å; T118-A121 WeakPolarHBondContact O-CB 3.2Å; T118-A121 PolarHBondContact O-N 3.12Å; T118-D122 PolarHBondContact O-N 2.8Å
119D79Confident75.5Confident48 Ų4880.6 Ų80.626%0.25744%0.438SS..Hα-helixtrans-63.7-36.6-180-53.1-58.6000111.8S64 R68 M115 S116 A121 S123S64-D119 PolarHBondContact OG-OD1 3.49Å; S64-D119 PolarHBondContact OG-OD2 2.8Å; R68-D119 IonicContact CZ-OD1 3.18Å; R68-D119 IonicContact CZ-OD2 2.69Å; R68-D119 IonicContact NE-OD1 3.44Å; R68-D119 IonicContact NE-OD2 3.66Å; R68-D119 VanDerWaalsContact NH2-CG 3.3Å; R68-D119 IonicContact NH2-OD1 3.56Å; R68-D119 PolarHBondContact NH2-OD1 3.41Å; R68-D119 IonicContact NH2-OD2 3.76Å; R68-D119 PolarHBondContact NH2-OD2 3.41Å; M115-D119 PolarHBondContact O-N 3.18Å; S116-D119 PolarHBondContact O-N 3.16Å; D119-A121 VanDerWaalsContact C-N 3.35Å; D119-S123 VanDerWaalsContact O-CB 3.31Å; D119-S123 WeakPolarHBondContact O-CB 3.32Å; D119-S123 PolarHBondContact O-N 3.04Å; D119-S123 VanDerWaalsContact O-N 3.07Å; D119-S123 PolarHBondContact O-OG 3.02Å
120K77.4Confident72.9Confident124 Ų12482.7 Ų82.754%0.53946%0.462SS..Hα-helixtrans-66.1-33.1172.1-72.6162.9-178.81520112.7S116 T118 S123 S124S116-K120 WeakPolarHBondContact O-CD 3.32Å; S116-K120 WeakPolarHBondContact O-CG 3.44Å; S116-K120 PolarHBondContact O-N 2.83Å; S116-K120 VanDerWaalsContact O-N 3.11Å; S116-K120 PolarHBondContact OG-NZ 3.23Å; T118-K120 VanDerWaalsContact C-N 3.3Å; T118-K120 PolarHBondContact O-N 3.08Å; K120-S123 WeakPolarHBondContact CA-OG 3.38Å; K120-S123 PolarHBondContact O-OG 3.15Å; K120-S124 WeakPolarHBondContact O-CB 3.45Å; K120-S124 PolarHBondContact O-N 3.23Å
121A74.9Confident70Confident51 Ų5186 Ų8642%0.42147%0.471SS..Hα-helixtrans-72.5-48.5176.100000111.4E117 T118 D119 S124 S125E117-A121 PolarHBondContact O-N 2.75Å; T118-A121 WeakPolarHBondContact O-CA 3.2Å; T118-A121 WeakPolarHBondContact O-CB 3.2Å; T118-A121 PolarHBondContact O-N 3.12Å; D119-A121 VanDerWaalsContact C-N 3.35Å; A121-S124 WeakPolarHBondContact O-CB 3.49Å; A121-S124 PolarHBondContact O-N 3.43Å; A121-S124 VanDerWaalsContact O-N 3.15Å; A121-S124 PolarHBondContact O-OG 3.39Å; A121-S125 PolarHBondContact O-N 2.95Å
122D70.6Confident67.3Low95 Ų9590 Ų9051%0.50850%0.497SS..Hα-helixtrans-65-46.3-177.2-70.1-19000111.3T118 S124 S125 E126T118-D122 PolarHBondContact O-N 2.8Å; D122-S124 PolarHBondContact O-N 2.95Å; D122-S125 WeakPolarHBondContact O-CB 3.38Å; D122-S125 PolarHBondContact O-N 3.38Å; D122-S125 PolarHBondContact O-OG 2.55Å; D122-E126 PolarHBondContact O-N 3.31Å
123S64.7Low64.6Low38 Ų3893.3 Ų93.327%0.26653%0.525SS..Hα-helixtrans-61.9-24.6173.858.80000114.3D119 K120D119-S123 VanDerWaalsContact O-CB 3.31Å; D119-S123 WeakPolarHBondContact O-CB 3.32Å; D119-S123 PolarHBondContact O-N 3.04Å; D119-S123 VanDerWaalsContact O-N 3.07Å; D119-S123 PolarHBondContact O-OG 3.02Å; K120-S123 WeakPolarHBondContact CA-OG 3.38Å; K120-S123 PolarHBondContact O-OG 3.15Å
124S58.8Low62Low75 Ų7598.6 Ų98.652%0.52454%0.544SS..Hα-helixtrans-77.2-27.8172.8820000112.9K120 A121 D122K120-S124 WeakPolarHBondContact O-CB 3.45Å; K120-S124 PolarHBondContact O-N 3.23Å; A121-S124 WeakPolarHBondContact O-CB 3.49Å; A121-S124 PolarHBondContact O-N 3.43Å; A121-S124 VanDerWaalsContact O-N 3.15Å; A121-S124 PolarHBondContact O-OG 3.39Å; D122-S124 PolarHBondContact O-N 2.95Å
125S53.8Low59.4Low83 Ų83102.2 Ų102.258%0.5856%0.555SS**Hα-helixtrans-77.8-30.8-177.8790000113.2A121 D122 K127A121-S125 PolarHBondContact O-N 2.95Å; D122-S125 WeakPolarHBondContact O-CB 3.38Å; D122-S125 PolarHBondContact O-N 3.38Å; D122-S125 PolarHBondContact O-OG 2.55Å; S125-K127 PolarHBondContact O-N 3.45Å
126E52.3Low56.6Low124 Ų124107.8 Ų107.858%0.57959%0.59SS**THydrogen-bonded Turntrans-70.9-6.4177-68.7-170.8150.500114K9 D122 E128K9-E126 IonicContact NZ-OE1 3.64Å; K9-E126 PolarHBondContact NZ-OE1 2.79Å; K9-E126 IonicContact NZ-OE2 3Å; K9-E126 PolarHBondContact NZ-OE2 2.96Å; D122-E126 PolarHBondContact O-N 3.31Å; E126-E128 PolarHBondContact O-N 3.15Å
127K44.9Very low54.3Low171 Ų171110.5 Ų110.574%0.74361%0.613SS**  trans-77.164.3171.9-69.7179.6-177.7168.80110.8S125 S129S125-K127 PolarHBondContact O-N 3.45Å; K127-S129 PolarHBondContact O-N 2.66Å
128E39.1Very low51.9Low183 Ų183114.2 Ų114.286%0.85563%0.631SS**  trans-60.1101.4159.6-79.8-159.5151.800108.6E126E126-E128 PolarHBondContact O-N 3.15Å
129S38.5Very low49.8Very low101 Ų101118.4 Ų118.471%0.70665%0.649SS**  trans-56.5134.7165.244.20000108.7K127 D131K127-S129 PolarHBondContact O-N 2.66Å; S129-D131 PolarHBondContact O-N 2.83Å
130P39.1Very low48.2Very low125 Ų125123.3 Ų123.381%0.81268%0.675SS**  trans-60.3111.7-179.6-20.630.9000109.9P132P130-P132 VanDerWaalsContact O-CD 3.24Å; P130-P132 WeakPolarHBondContact O-CD 3.3Å; P130-P132 VanDerWaalsContact O-N 3.12Å
131D34.4Very low46.4Very low133 Ų133124.1 Ų124.171%0.71169%0.685SS**  trans-63.9111.8-179.5-169.19.7000108.6S129 A133S129-D131 PolarHBondContact O-N 2.83Å; D131-A133 PolarHBondContact O-N 3.38Å
132P39.1Very low44.9Very low130 Ų130128.2 Ų128.284%0.84470%0.7SS**THydrogen-bonded Turntrans-78.929-163.232.9-37.3000113.1P130P130-P132 VanDerWaalsContact O-CD 3.24Å; P130-P132 WeakPolarHBondContact O-CD 3.3Å; P130-P132 VanDerWaalsContact O-N 3.12Å
133A39.6Very low43.6Very low70 Ų70131.3 Ų131.358%0.57972%0.717SS**THydrogen-bonded Turntrans-142.313.1-156.900000116.4D131D131-A133 PolarHBondContact O-N 3.38Å
134H39.6Very low42.3Very low161 Ų161132.8 Ų132.875%0.74574%0.737SS**  trans-150.631.6174.3-126.7-59.1000120.9
135Y40.9Very low41.7Very low225 Ų225138.2 Ų138.288%0.88276%0.755SS**  trans-100.679.6163-112.8-91.7000112.7A137Y135-A137 HydrophobicContact CD1-CB 4.22Å; Y135-A137 HydrophobicContact CE1-CB 4.2Å
136T35.6Very low41.1Very low132 Ų132142.6 Ų142.681%0.8177%0.766SS**  trans-108.877.5158.358.50000108.5
137A43Very low41Very low67 Ų67143.4 Ų143.455%0.55477%0.774SS**  trans-120.7146168.500000108.2Y135 I139Y135-A137 HydrophobicContact CD1-CB 4.22Å; Y135-A137 HydrophobicContact CE1-CB 4.2Å; A137-I139 PolarHBondContact O-N 3.02Å
138E38.4Very low41.5Very low198 Ų198143.5 Ų143.593%0.92578%0.777SS**  trans-70.3125.8-164.7-56.4-176.5166.500110.7D140E138-D140 PolarHBondContact O-N 3.08Å
139I42.8Very low42.8Very low153 Ų153139.9 Ų139.979%0.78576%0.764SS**  trans-72114.2170.8-62.9173.4000106.9A137A137-I139 PolarHBondContact O-N 3.02Å
140D44.3Very low44.4Very low151 Ų151142.4 Ų142.481%0.80776%0.759SS**  trans-86.6123.6165-161.78.2000107.5E138 N142E138-D140 PolarHBondContact O-N 3.08Å; D140-N142 VanDerWaalsContact C-N 3.31Å; D140-N142 PolarHBondContact O-N 2.78Å
141D40.1Very low46.1Very low141 Ų141140.8 Ų140.875%0.75475%0.751SS**  trans-75.672.7-169.5-66.8-54.7000111.6
142N44.5Very low48.1Very low136 Ų136140.4 Ų140.473%0.72775%0.745SS**  trans-95.6-49.1-174.2-111.359.3000119.9D140D140-N142 VanDerWaalsContact C-N 3.31Å; D140-N142 PolarHBondContact O-N 2.78Å
143D42.1Very low49.8Very low161 Ų161139.2 Ų139.286%0.86173%0.731SS**  trans-174.6147.3-165.825.520.4000111.1
144G36.6Very low51.5Low68 Ų68140.1 Ų140.170%0.70173%0.725SS**  cis142.229.2-300000117.1
145E48Very low53.4Low190 Ų190135.2 Ų135.289%0.88871%0.713SS**  trans-172.8154155.8-88.5-50.5146.100106.9
146E39.4Very low55.3Low175 Ų175129.1 Ų129.182%0.81870%0.695SS**  trans-108.4112.9-163.6-62.3174.1145.800113.1E148E146-E148 PolarHBondContact O-N 2.92Å
147D51Low57.3Low141 Ų141131.5 Ų131.575%0.75469%0.689SS**  trans-77.878177.2-81.2-33.6000112.9N149 Y150D147-N149 PolarHBondContact O-N 3.48Å; D147-N149 VanDerWaalsContact O-N 3.16Å; D147-Y150 PolarHBondContact O-N 2.87Å
148E55.7Low59.1Low172 Ų172131.1 Ų131.180%0.80469%0.686SS**THydrogen-bonded Turntrans-56.4-26.3167.5-67.2-168.413800112E146 Y150 S151E146-E148 PolarHBondContact O-N 2.92Å; E148-Y150 VanDerWaalsContact C-N 3.33Å; E148-Y150 PolarHBondContact O-N 2.98Å; E148-S151 PolarHBondContact O-N 3.22Å
149N66.6Low61.3Low108 Ų108123.9 Ų123.958%0.57865%0.652SS**Hα-helixtrans-61.6-31.1-178.2-164.85.3000114D147 S151 E152 L153D147-N149 PolarHBondContact O-N 3.48Å; D147-N149 VanDerWaalsContact O-N 3.16Å; N149-S151 VanDerWaalsContact C-N 3.29Å; N149-S151 PolarHBondContact O-N 3.23Å; N149-E152 PolarHBondContact O-N 2.81Å; N149-E152 VanDerWaalsContact O-N 3.15Å; N149-L153 PolarHBondContact O-N 3.06Å
150Y71.6Confident63.1Low153 Ų153120.6 Ų120.660%0.665%0.648SS**Hα-helixtrans-65.8-30.5-176.2-169.1-104.2000113.2D147 E148 L154D147-Y150 PolarHBondContact O-N 2.87Å; E148-Y150 VanDerWaalsContact C-N 3.33Å; E148-Y150 PolarHBondContact O-N 2.98Å; Y150-L154 HydrophobicContact CD1-CD1 3.91Å; Y150-L154 HydrophobicContact CE1-CD1 3.55Å; Y150-L154 HydrophobicContact CE1-CG 4.26Å; Y150-L154 WeakPolarHBondContact O-CG 3.37Å; Y150-L154 PolarHBondContact O-N 3.15Å
151S74.3Confident64.9Low91 Ų91119.7 Ų119.764%0.63664%0.643SS**Hα-helixtrans-73.9-32.9175.3-169.80000112.6E148 N149 A155E148-S151 PolarHBondContact O-N 3.22Å; N149-S151 VanDerWaalsContact C-N 3.29Å; N149-S151 PolarHBondContact O-N 3.23Å; S151-A155 PolarHBondContact O-N 3.13Å
152E76.9Confident66.8Low126 Ų126116.7 Ų116.759%0.58962%0.624SS**Hα-helixtrans-73.5-42.2178.4-171.1164.8-167.800110.3N149 L154 A155 L156N149-E152 PolarHBondContact O-N 2.81Å; N149-E152 VanDerWaalsContact O-N 3.15Å; E152-L154 VanDerWaalsContact C-N 3.31Å; E152-L154 PolarHBondContact O-N 3.32Å; E152-A155 WeakPolarHBondContact O-CB 3.46Å; E152-A155 PolarHBondContact O-N 3.12Å; E152-A155 VanDerWaalsContact O-N 3.07Å; E152-L156 HydrophobicContact CG-CD1 4.25Å; E152-L156 WeakPolarHBondContact O-CG 3.45Å; E152-L156 PolarHBondContact O-N 3.1Å
153L74.1Confident68.7Low105 Ų105113.5 Ų113.555%0.5561%0.611SS.*Hα-helixtrans-56.3-42173-163.881.2000112.7N149 R157N149-L153 PolarHBondContact O-N 3.06Å; L153-R157 WeakPolarHBondContact O-CB 3.26Å; L153-R157 PolarHBondContact O-N 3.36Å
154L75.8Confident70.4Confident89 Ų89111.6 Ų111.647%0.46660%0.6SS.*Hα-helixtrans-67.5-36.5175.4-80.5170.9000112.9Y150 E152 A158Y150-L154 HydrophobicContact CD1-CD1 3.91Å; Y150-L154 HydrophobicContact CE1-CD1 3.55Å; Y150-L154 HydrophobicContact CE1-CG 4.26Å; Y150-L154 WeakPolarHBondContact O-CG 3.37Å; Y150-L154 PolarHBondContact O-N 3.15Å; E152-L154 VanDerWaalsContact C-N 3.31Å; E152-L154 PolarHBondContact O-N 3.32Å; L154-A158 PolarHBondContact O-N 3.41Å
155A80.7Confident72.5Confident58 Ų58114.9 Ų114.948%0.47960%0.597SS.*Hα-helixtrans-68.8-47176.900000111.5S151 E152 R157 A158 E159S151-A155 PolarHBondContact O-N 3.13Å; E152-A155 WeakPolarHBondContact O-CB 3.46Å; E152-A155 PolarHBondContact O-N 3.12Å; E152-A155 VanDerWaalsContact O-N 3.07Å; A155-R157 VanDerWaalsContact C-N 3.31Å; A155-R157 PolarHBondContact O-N 3.21Å; A155-A158 WeakPolarHBondContact O-CB 3.46Å; A155-A158 PolarHBondContact O-N 2.92Å; A155-A158 VanDerWaalsContact O-N 3.07Å; A155-E159 PolarHBondContact O-N 2.9Å
156L80.1Confident74.2Confident97 Ų97109.4 Ų109.451%0.50857%0.574SS.*Hα-helixtrans-59.8-40.5175.1-69.2171.4000111.7E152 A158 E159 A160E152-L156 HydrophobicContact CG-CD1 4.25Å; E152-L156 WeakPolarHBondContact O-CG 3.45Å; E152-L156 PolarHBondContact O-N 3.1Å; L156-A158 VanDerWaalsContact C-N 3.34Å; L156-A158 PolarHBondContact O-N 3.17Å; L156-E159 PolarHBondContact O-N 3.14Å; L156-A160 VanDerWaalsContact O-CB 3.32Å; L156-A160 WeakPolarHBondContact O-CB 3.31Å; L156-A160 PolarHBondContact O-N 2.95Å
157R78Confident76.2Confident182 Ų182102.4 Ų102.469%0.68754%0.543SS*.Hα-helixtrans-65.6-35.1174.3-171.5176.3-173.9173.35.7112.5L153 A155 N161L153-R157 WeakPolarHBondContact O-CB 3.26Å; L153-R157 PolarHBondContact O-N 3.36Å; A155-R157 VanDerWaalsContact C-N 3.31Å; A155-R157 PolarHBondContact O-N 3.21Å; R157-N161 PolarHBondContact O-ND2 3.25Å
158A80.5Confident77.7Confident59 Ų5997.5 Ų97.549%0.48852%0.517SS..Hα-helixtrans-67.5-47.2174.800000111L154 A155 L156 A160 N161L154-A158 PolarHBondContact O-N 3.41Å; A155-A158 WeakPolarHBondContact O-CB 3.46Å; A155-A158 PolarHBondContact O-N 2.92Å; A155-A158 VanDerWaalsContact O-N 3.07Å; L156-A158 VanDerWaalsContact C-N 3.34Å; L156-A158 PolarHBondContact O-N 3.17Å; A158-A160 PolarHBondContact O-N 3.49Å; A158-N161 PolarHBondContact O-N 2.78Å; A158-N161 VanDerWaalsContact O-N 3.16Å
159E83.7Confident79.1Confident46 Ų4696.6 Ų96.622%0.21551%0.512CS..Hα-helixtrans-60.2-45.4178.9-170.9174.6128.300112.2A155 L156 N161 Q162 V167 Q170 Y171A155-E159 PolarHBondContact O-N 2.9Å; L156-E159 PolarHBondContact O-N 3.14Å; E159-N161 PolarHBondContact O-N 2.91Å; E159-Q162 PolarHBondContact O-N 3.08Å; E159-V167 HydrophobicContact CG-CG1 4.26Å; E159-V167 HydrophobicContact CG-CG2 4.22Å; E159-Q170 PolarHBondContact OE2-NE2 3.03Å; E159-Y171 VanDerWaalsContact CD-OH 3.3Å; E159-Y171 WeakPolarHBondContact OE1-CE2 3.3Å; E159-Y171 PolarHBondContact OE1-OH 2.99Å; E159-Y171 PolarHBondContact OE2-OH 2.91Å
160A81.2Confident79.9Confident84 Ų8496.6 Ų96.669%0.69451%0.509SS*.THydrogen-bonded Turntrans-64.2-9.9177.900000114.9L156 A158L156-A160 VanDerWaalsContact O-CB 3.32Å; L156-A160 WeakPolarHBondContact O-CB 3.31Å; L156-A160 PolarHBondContact O-N 2.95Å; A158-A160 PolarHBondContact O-N 3.49Å
161N81.4Confident80.5Confident131 Ų13195.9 Ų95.970%0.70151%0.506SS*.THydrogen-bonded Turntrans-1075.5175-74.5-83.4000113.2R157 A158 E159R157-N161 PolarHBondContact O-ND2 3.25Å; A158-N161 PolarHBondContact O-N 2.78Å; A158-N161 VanDerWaalsContact O-N 3.16Å; E159-N161 PolarHBondContact O-N 2.91Å
162Q81.5Confident80.9Confident78 Ų7893.9 Ų93.936%0.36450%0.5SS..SBendtrans-88.1151.2174.1-64-165.8-101.300111.6E159 D166 V167E159-Q162 PolarHBondContact O-N 3.08Å; Q162-D166 HydrophobicContact CB-CB 4.27Å; Q162-V167 HydrophobicContact CB-CG2 3.82Å
163P83.5Confident81Confident70 Ų7088.9 Ų88.946%0.45548%0.482SS..  trans-53144.5167.4-24.433.9000111.5E165 D166 V167P163-E165 PolarHBondContact O-N 3.48Å; P163-E165 VanDerWaalsContact O-N 3.17Å; P163-D166 WeakPolarHBondContact CD-OD2 3.38Å; P163-D166 WeakPolarHBondContact O-CB 3.35Å; P163-D166 PolarHBondContact O-N 3.29Å; P163-V167 PolarHBondContact O-N 2.94Å; P163-V167 VanDerWaalsContact O-N 3.11Å
164L78.7Confident81.1Confident120 Ų12087.6 Ų87.663%0.62847%0.473SS*.Hα-helixtrans-57.7-34.2-179.1-178.462.7000111.8V167 L168L164-V167 PolarHBondContact O-N 2.9Å; L164-L168 HydrophobicContact CD1-CD1 4.45Å; L164-L168 HydrophobicContact CD1-CG 4.3Å; L164-L168 HydrophobicContact CG-CD1 3.97Å; L164-L168 HydrophobicContact CG-CG 4.29Å; L164-L168 VanDerWaalsContact O-CB 3.29Å; L164-L168 WeakPolarHBondContact O-CB 3.21Å; L164-L168 WeakPolarHBondContact O-CG 3.48Å; L164-L168 PolarHBondContact O-N 2.87Å
165E79.1Confident81.4Confident138 Ų13890.3 Ų90.365%0.64549%0.489SS*.Hα-helixtrans-61.4-41.6174.4-68.873.2-164.100112.9P163 L168 E169P163-E165 PolarHBondContact O-N 3.48Å; P163-E165 VanDerWaalsContact O-N 3.17Å; E165-L168 PolarHBondContact O-N 2.72Å; E165-E169 WeakPolarHBondContact O-CB 2.97Å; E165-E169 PolarHBondContact O-N 3.12Å
166D84.3Confident81.4Confident75 Ų7590.5 Ų90.540%0.40149%0.49SS..Hα-helixtrans-69.2-42.4178.8-72.20.5000110.6Q162 P163 E169 Q170Q162-D166 HydrophobicContact CB-CB 4.27Å; P163-D166 WeakPolarHBondContact CD-OD2 3.38Å; P163-D166 WeakPolarHBondContact O-CB 3.35Å; P163-D166 PolarHBondContact O-N 3.29Å; D166-E169 PolarHBondContact O-N 2.76Å; D166-Q170 PolarHBondContact O-N 2.93Å
167V82.4Confident81.3Confident28 Ų2887.4 Ų87.417%0.1747%0.474CS..Hα-helixtrans-62.1-47.8174.3-179.80000109.9E159 Q162 P163 L164 E169 Q170 Y171E159-V167 HydrophobicContact CG-CG1 4.26Å; E159-V167 HydrophobicContact CG-CG2 4.22Å; Q162-V167 HydrophobicContact CB-CG2 3.82Å; P163-V167 PolarHBondContact O-N 2.94Å; P163-V167 VanDerWaalsContact O-N 3.11Å; L164-V167 PolarHBondContact O-N 2.9Å; V167-E169 VanDerWaalsContact C-N 3.34Å; V167-E169 PolarHBondContact O-N 2.93Å; V167-Q170 WeakPolarHBondContact O-CB 3.21Å; V167-Q170 PolarHBondContact O-N 3.47Å; V167-Y171 HydrophobicContact CG1-CD2 3.95Å; V167-Y171 HydrophobicContact CG1-CE2 4.11Å; V167-Y171 VanDerWaalsContact O-CD2 3.27Å; V167-Y171 WeakPolarHBondContact O-CD2 3.21Å; V167-Y171 PolarHBondContact O-N 3.2Å; V167-Y171 VanDerWaalsContact O-N 3.07Å
168L82.2Confident81.5Confident37 Ų3782.3 Ų82.319%0.19446%0.464CS..Hα-helixtrans-58-46175.8-75.7170.7000111.1L164 E165 Q170 Y171 G172 G173 L177L164-L168 HydrophobicContact CD1-CD1 4.45Å; L164-L168 HydrophobicContact CD1-CG 4.3Å; L164-L168 HydrophobicContact CG-CD1 3.97Å; L164-L168 HydrophobicContact CG-CG 4.29Å; L164-L168 VanDerWaalsContact O-CB 3.29Å; L164-L168 WeakPolarHBondContact O-CB 3.21Å; L164-L168 WeakPolarHBondContact O-CG 3.48Å; L164-L168 PolarHBondContact O-N 2.87Å; E165-L168 PolarHBondContact O-N 2.72Å; L168-Q170 VanDerWaalsContact C-N 3.33Å; L168-Q170 PolarHBondContact O-N 3.29Å; L168-Y171 CarbonylContact O-C 3.48Å; L168-Y171 PolarHBondContact O-N 3.42Å; L168-Y171 VanDerWaalsContact O-N 3.13Å; L168-G172 PolarHBondContact O-N 2.83Å; L168-G172 VanDerWaalsContact O-N 3.14Å; L168-G173 VanDerWaalsContact O-CA 3.27Å; L168-G173 WeakPolarHBondContact O-CA 3.43Å; L168-G173 PolarHBondContact O-N 2.77Å; L168-L177 HydrophobicContact CD2-CD1 4.06Å; L168-L177 HydrophobicContact CD2-CD2 3.81Å; L168-L177 HydrophobicContact CD2-CG 4.13Å
169E83.6Confident81.5Confident153 Ų15384 Ų8472%0.71547%0.472SS*.Hα-helixtrans-61.3-39177.8-168.5167-152.600112.1E165 D166 V167 Y171 G172E165-E169 WeakPolarHBondContact O-CB 2.97Å; E165-E169 PolarHBondContact O-N 3.12Å; D166-E169 PolarHBondContact O-N 2.76Å; V167-E169 VanDerWaalsContact C-N 3.34Å; V167-E169 PolarHBondContact O-N 2.93Å; E169-Y171 VanDerWaalsContact C-N 3.32Å; E169-Y171 PolarHBondContact O-N 3.2Å; E169-G172 PolarHBondContact O-N 2.84Å
170Q83.5Confident81.3Confident109 Ų10985.6 Ų85.651%0.50949%0.489SS..Hα-helixtrans-60.3-37.7173.1177.6172.5-39.500113E159 D166 V167 L168E159-Q170 PolarHBondContact OE2-NE2 3.03Å; D166-Q170 PolarHBondContact O-N 2.93Å; V167-Q170 WeakPolarHBondContact O-CB 3.21Å; V167-Q170 PolarHBondContact O-N 3.47Å; L168-Q170 VanDerWaalsContact C-N 3.33Å; L168-Q170 PolarHBondContact O-N 3.29Å
171Y84.2Confident81.2Confident137 Ų13785 Ų8554%0.53747%0.473SS..THydrogen-bonded Turntrans-94.815.3180-69.3-78.5000114.6E159 V167 L168 E169 A176E159-Y171 VanDerWaalsContact CD-OH 3.3Å; E159-Y171 WeakPolarHBondContact OE1-CE2 3.3Å; E159-Y171 PolarHBondContact OE1-OH 2.99Å; E159-Y171 PolarHBondContact OE2-OH 2.91Å; V167-Y171 HydrophobicContact CG1-CD2 3.95Å; V167-Y171 HydrophobicContact CG1-CE2 4.11Å; V167-Y171 VanDerWaalsContact O-CD2 3.27Å; V167-Y171 WeakPolarHBondContact O-CD2 3.21Å; V167-Y171 PolarHBondContact O-N 3.2Å; V167-Y171 VanDerWaalsContact O-N 3.07Å; L168-Y171 CarbonylContact O-C 3.48Å; L168-Y171 PolarHBondContact O-N 3.42Å; L168-Y171 VanDerWaalsContact O-N 3.13Å; E169-Y171 VanDerWaalsContact C-N 3.32Å; E169-Y171 PolarHBondContact O-N 3.2Å; Y171-A176 WeakPolarHBondContact O-CB 3.23Å
172G83.8Confident81.2Confident49 Ų4981.9 Ų81.951%0.50545%0.453SS..THydrogen-bonded Turntrans104.216.1170.900000115.8L168 E169 A176L168-G172 PolarHBondContact O-N 2.83Å; L168-G172 VanDerWaalsContact O-N 3.14Å; E169-G172 PolarHBondContact O-N 2.84Å; G172-A176 PolarHBondContact O-N 2.85Å
173G79.6Confident81.1Confident21 Ų2182.4 Ų82.422%0.21646%0.462CS..  trans71.1-173.8179.300000113.5L168 D175 A176L168-G173 VanDerWaalsContact O-CA 3.27Å; L168-G173 WeakPolarHBondContact O-CA 3.43Å; L168-G173 PolarHBondContact O-N 2.77Å; G173-D175 PolarHBondContact O-N 2.96Å; G173-D175 VanDerWaalsContact O-N 3.1Å; G173-A176 PolarHBondContact O-N 2.72Å
174E76.3Confident80.8Confident78 Ų7883.8 Ų83.836%0.36446%0.464SS..G310 helixtrans-55.7-29173.2-63.4-172.1160.800112A176 L177 K182 R189E174-A176 PolarHBondContact O-N 2.91Å; E174-L177 HydrophobicContact CB-CD1 4.43Å; E174-L177 WeakPolarHBondContact O-CB 3.34Å; E174-L177 PolarHBondContact O-N 3.02Å; E174-L177 VanDerWaalsContact O-N 3.08Å; E174-K182 WeakPolarHBondContact O-CE 3.13Å; E174-R189 IonicContact OE1-CZ 3.34Å; E174-R189 IonicContact OE1-NH1 3.38Å; E174-R189 PolarHBondContact OE1-NH1 2.9Å; E174-R189 IonicContact OE1-NH2 2.64Å; E174-R189 PolarHBondContact OE1-NH2 2.75Å; E174-R189 IonicContact OE2-CZ 3.48Å; E174-R189 IonicContact OE2-NH1 2.74Å; E174-R189 PolarHBondContact OE2-NH1 3.28Å; E174-R189 IonicContact OE2-NH2 3.32Å; E174-R189 PolarHBondContact OE2-NH2 2.86Å
175D80.6Confident80.7Confident147 Ų14780.6 Ų80.679%0.78645%0.448SS*.G310 helixtrans-63.1-24.2177.2-84.4-34.1000114.1G173 K182G173-D175 PolarHBondContact O-N 2.96Å; G173-D175 VanDerWaalsContact O-N 3.1Å; D175-K182 PolarHBondContact O-NZ 2.8Å
176A82.1Confident80.7Confident61 Ų6178 Ų7850%0.50444%0.439SS..G310 helixtrans-81.2-15.7174.200000113.8Y171 G172 G173 E174Y171-A176 WeakPolarHBondContact O-CB 3.23Å; G172-A176 PolarHBondContact O-N 2.85Å; G173-A176 PolarHBondContact O-N 2.72Å; E174-A176 PolarHBondContact O-N 2.91Å
177L78Confident80.4Confident33 Ų3377.8 Ų77.817%0.17344%0.44CS..SBendtrans-66.8143.1-177.6-66.9172.7000112.5L168 E174 I181 K182 L185L168-L177 HydrophobicContact CD2-CD1 4.06Å; L168-L177 HydrophobicContact CD2-CD2 3.81Å; L168-L177 HydrophobicContact CD2-CG 4.13Å; E174-L177 HydrophobicContact CB-CD1 4.43Å; E174-L177 WeakPolarHBondContact O-CB 3.34Å; E174-L177 PolarHBondContact O-N 3.02Å; E174-L177 VanDerWaalsContact O-N 3.08Å; L177-I181 HydrophobicContact CB-CB 4.45Å; L177-I181 HydrophobicContact CD1-CG2 4.05Å; L177-I181 HydrophobicContact CD2-CG2 4.38Å; L177-K182 HydrophobicContact CB-CG 4.11Å; L177-K182 WeakPolarHBondContact O-CE 3.24Å; L177-K182 PolarHBondContact O-NZ 2.93Å; L177-L185 HydrophobicContact CD1-CD1 3.57Å
178P82.1Confident79.9Confident75 Ų7584.4 Ų84.449%0.48746%0.462SS..  trans-52.4147.5168.8-26.934.8000112.7S180 I181 K182P178-S180 PolarHBondContact O-N 2.99Å; P178-S180 VanDerWaalsContact O-N 3.16Å; P178-I181 HydrophobicContact CG-CD1 4.44Å; P178-I181 PolarHBondContact O-N 3.19Å; P178-K182 PolarHBondContact O-N 3.04Å; P178-K182 VanDerWaalsContact O-N 3.12Å
179S79.4Confident79.8Confident94 Ų9488.5 Ų88.566%0.65747%0.474SS*.Hα-helixtrans-56.1-34.8-177-54.40000113.5K182 T183S179-K182 PolarHBondContact O-N 3.5Å; S179-T183 PolarHBondContact O-N 3Å; S179-T183 PolarHBondContact O-OG1 3.28Å
180S79.4Confident79.3Confident79 Ų7988 Ų8855%0.55247%0.472SS*.Hα-helixtrans-59.4-48.9174.746.40000112.5P178 T183 I184P178-S180 PolarHBondContact O-N 2.99Å; P178-S180 VanDerWaalsContact O-N 3.16Å; S180-T183 PolarHBondContact O-N 3.2Å; S180-I184 WeakPolarHBondContact O-CG1 3.26Å; S180-I184 PolarHBondContact O-N 3.31Å; S180-I184 VanDerWaalsContact O-N 3.09Å
181I79.7Confident78Confident73 Ų7389.2 Ų89.237%0.37448%0.478SS..Hα-helixtrans-65.9-40.5179.1-56.8-174.5000110.7L177 P178 T183 I184 L185L177-I181 HydrophobicContact CB-CB 4.45Å; L177-I181 HydrophobicContact CD1-CG2 4.05Å; L177-I181 HydrophobicContact CD2-CG2 4.38Å; P178-I181 HydrophobicContact CG-CD1 4.44Å; P178-I181 PolarHBondContact O-N 3.19Å; I181-T183 VanDerWaalsContact C-N 3.34Å; I181-T183 PolarHBondContact O-N 3.15Å; I181-I184 PolarHBondContact O-N 3.46Å; I181-L185 HydrophobicContact CG2-CD1 4.14Å; I181-L185 HydrophobicContact CG2-CG 4.41Å; I181-L185 WeakPolarHBondContact O-CG 3.41Å; I181-L185 PolarHBondContact O-N 3.46Å
182K80.5Confident76.5Confident64 Ų6491 Ų9128%0.27849%0.488SS..Hα-helixtrans-57.6-45.2173.6-71.2176.2173.8165.30112E174 D175 L177 P178 S179 I184 L185 D186E174-K182 WeakPolarHBondContact O-CE 3.13Å; D175-K182 PolarHBondContact O-NZ 2.8Å; L177-K182 HydrophobicContact CB-CG 4.11Å; L177-K182 WeakPolarHBondContact O-CE 3.24Å; L177-K182 PolarHBondContact O-NZ 2.93Å; P178-K182 PolarHBondContact O-N 3.04Å; P178-K182 VanDerWaalsContact O-N 3.12Å; S179-K182 PolarHBondContact O-N 3.5Å; K182-I184 VanDerWaalsContact C-N 3.32Å; K182-I184 PolarHBondContact O-N 3.22Å; K182-L185 PolarHBondContact O-N 3.23Å; K182-D186 WeakPolarHBondContact O-CB 3.3Å; K182-D186 PolarHBondContact O-N 2.86Å
183T79.6Confident74.7Confident89 Ų8994.5 Ų94.555%0.54650%0.5SS..Hα-helixtrans-62.1-38.2176.9-56.30000112.3S179 S180 I181 T187S179-T183 PolarHBondContact O-N 3Å; S179-T183 PolarHBondContact O-OG1 3.28Å; S180-T183 PolarHBondContact O-N 3.2Å; I181-T183 VanDerWaalsContact C-N 3.34Å; I181-T183 PolarHBondContact O-N 3.15Å; T183-T187 WeakPolarHBondContact O-CB 3.17Å; T183-T187 PolarHBondContact O-N 2.71Å; T183-T187 PolarHBondContact O-OG1 3.07Å
184I78.2Confident73Confident99 Ų9996.3 Ų96.351%0.50852%0.519SS..Hα-helixtrans-65.8-45.8174.9-65.3164.4000111S180 I181 K182 T187 R188S180-I184 WeakPolarHBondContact O-CG1 3.26Å; S180-I184 PolarHBondContact O-N 3.31Å; S180-I184 VanDerWaalsContact O-N 3.09Å; I181-I184 PolarHBondContact O-N 3.46Å; K182-I184 VanDerWaalsContact C-N 3.32Å; K182-I184 PolarHBondContact O-N 3.22Å; I184-T187 PolarHBondContact O-N 3Å; I184-R188 PolarHBondContact O-N 2.74Å
185L76.9Confident71.2Confident54 Ų54101.3 Ų101.328%0.28354%0.542SS..Hα-helixtrans-61.7-44.9177.3-72.6170.6000112.1L177 I181 K182 T187 R188 R189L177-L185 HydrophobicContact CD1-CD1 3.57Å; I181-L185 HydrophobicContact CG2-CD1 4.14Å; I181-L185 HydrophobicContact CG2-CG 4.41Å; I181-L185 WeakPolarHBondContact O-CG 3.41Å; I181-L185 PolarHBondContact O-N 3.46Å; K182-L185 PolarHBondContact O-N 3.23Å; L185-T187 VanDerWaalsContact C-N 3.33Å; L185-T187 PolarHBondContact O-N 3.44Å; L185-R188 PolarHBondContact O-N 3.41Å; L185-R189 WeakPolarHBondContact O-CB 3.35Å; L185-R189 VanDerWaalsContact O-CG 3.31Å; L185-R189 WeakPolarHBondContact O-CG 3.09Å; L185-R189 PolarHBondContact O-N 2.88Å
186D78.6Confident68.8Low84 Ų84100 Ų10045%0.44954%0.543SS..Hα-helixtrans-64.7-36.2176.6-78.6-24.2000112.2K182 R189 Q190K182-D186 WeakPolarHBondContact O-CB 3.3Å; K182-D186 PolarHBondContact O-N 2.86Å; D186-R189 PolarHBondContact O-N 3.01Å; D186-Q190 VanDerWaalsContact O-CG 3.3Å; D186-Q190 WeakPolarHBondContact O-CG 3.46Å; D186-Q190 PolarHBondContact O-N 2.78Å; D186-Q190 PolarHBondContact O-NE2 3.11Å
187T77.2Confident66.5Low69 Ų69102.6 Ų102.642%0.42356%0.557SS.*Hα-helixtrans-66.3-47.7176-57.20000111T183 I184 L185 R189 Q190 Q191T183-T187 WeakPolarHBondContact O-CB 3.17Å; T183-T187 PolarHBondContact O-N 2.71Å; T183-T187 PolarHBondContact O-OG1 3.07Å; I184-T187 PolarHBondContact O-N 3Å; L185-T187 VanDerWaalsContact C-N 3.33Å; L185-T187 PolarHBondContact O-N 3.44Å; T187-R189 VanDerWaalsContact C-N 3.34Å; T187-R189 PolarHBondContact O-N 3.4Å; T187-Q190 PolarHBondContact O-N 2.93Å; T187-Q191 PolarHBondContact O-N 3.13Å
188R72.9Confident64.4Low168 Ų168112.2 Ų112.263%0.63459%0.591SS**Hα-helixtrans-62.1-38.9174.8-78.2-174.3169.4-178.7-2.6112.3I184 L185 Q190 Q191 K192I184-R188 PolarHBondContact O-N 2.74Å; L185-R188 PolarHBondContact O-N 3.41Å; R188-Q190 PolarHBondContact O-N 3.06Å; R188-Q191 PolarHBondContact O-N 2.95Å; R188-K192 PolarHBondContact O-N 2.64Å
189R80.5Confident62.2Low122 Ų122116 Ų11646%0.4661%0.608SS.*Hα-helixtrans-62.2-40173.9-79.3174.6167.81622.1112.2E174 L185 D186 T187 K192 V193E174-R189 IonicContact OE1-CZ 3.34Å; E174-R189 IonicContact OE1-NH1 3.38Å; E174-R189 PolarHBondContact OE1-NH1 2.9Å; E174-R189 IonicContact OE1-NH2 2.64Å; E174-R189 PolarHBondContact OE1-NH2 2.75Å; E174-R189 IonicContact OE2-CZ 3.48Å; E174-R189 IonicContact OE2-NH1 2.74Å; E174-R189 PolarHBondContact OE2-NH1 3.28Å; E174-R189 IonicContact OE2-NH2 3.32Å; E174-R189 PolarHBondContact OE2-NH2 2.86Å; L185-R189 WeakPolarHBondContact O-CB 3.35Å; L185-R189 VanDerWaalsContact O-CG 3.31Å; L185-R189 WeakPolarHBondContact O-CG 3.09Å; L185-R189 PolarHBondContact O-N 2.88Å; D186-R189 PolarHBondContact O-N 3.01Å; T187-R189 VanDerWaalsContact C-N 3.34Å; T187-R189 PolarHBondContact O-N 3.4Å; R189-K192 PolarHBondContact O-N 2.83Å; R189-V193 WeakPolarHBondContact O-CG2 3.44Å; R189-V193 PolarHBondContact O-N 2.73Å
190Q71.1Confident60.1Low143 Ų143118.7 Ų118.767%0.66861%0.613SS**Hα-helixtrans-68.5-37.1176.4-73.917358.800112.4D186 T187 R188 V193D186-Q190 VanDerWaalsContact O-CG 3.3Å; D186-Q190 WeakPolarHBondContact O-CG 3.46Å; D186-Q190 PolarHBondContact O-N 2.78Å; D186-Q190 PolarHBondContact O-NE2 3.11Å; T187-Q190 PolarHBondContact O-N 2.93Å; R188-Q190 PolarHBondContact O-N 3.06Å; Q190-V193 PolarHBondContact O-N 2.56Å
191Q58.3Low58.1Low135 Ų135120.8 Ų120.863%0.63163%0.628SS**Hα-helixtrans-63-45.5172.8-72.8175.1-25.900112T187 R188 V193 G194T187-Q191 PolarHBondContact O-N 3.13Å; R188-Q191 PolarHBondContact O-N 2.95Å; Q191-V193 PolarHBondContact O-N 3.12Å; Q191-V193 VanDerWaalsContact O-N 3.12Å; Q191-G194 PolarHBondContact O-N 2.93Å; Q191-G194 VanDerWaalsContact O-N 3.08Å
192K51Low56.1Low174 Ų174126.1 Ų126.176%0.75765%0.648SS**Hα-helixtrans-64.7-14.5179-115.5173.2-178168.50114.7R188 R189R188-K192 PolarHBondContact O-N 2.64Å; R189-K192 PolarHBondContact O-N 2.83Å
193V47.5Very low54Low122 Ų122129.2 Ų129.274%0.73968%0.678SS**Hα-helixtrans-93.3-11.1176.8177.20000112.6R189 Q190 Q191R189-V193 WeakPolarHBondContact O-CG2 3.44Å; R189-V193 PolarHBondContact O-N 2.73Å; Q190-V193 PolarHBondContact O-N 2.56Å; Q191-V193 PolarHBondContact O-N 3.12Å; Q191-V193 VanDerWaalsContact O-N 3.12Å
194G42.6Very low52Low60 Ų60130.7 Ų130.762%0.61969%0.692SS**THydrogen-bonded Turntrans-72.8-2517900000115.4Q191Q191-G194 PolarHBondContact O-N 2.93Å; Q191-G194 VanDerWaalsContact O-N 3.08Å
195E39.6Very low50.1Low183 Ų183135.9 Ų135.986%0.85571%0.711SS**THydrogen-bonded Turntrans-11033.8-167.9-65.5-161.6113.300115.3
196C29.4Very low48Very low120 Ų120138.9 Ų138.981%0.81174%0.736SS**  trans-134.856.8170.3-98.30000113.1
197S33.8Very low46.1Very low114 Ų114139.8 Ų139.880%0.79775%0.749SS**  trans-15674.2171.2-84.70000114.2
198R35.1Very low44.3Very low235 Ų235141.4 Ų141.489%0.88776%0.763SS**  trans-154.1137.6158.8-108.8168.3-80.9173.9-0.6109.8
199N34.1Very low42.7Very low155 Ų155142 Ų14283%0.82977%0.773SS**  trans78.563.6170.9-53.2-20.1000120.2
200I36.6Very low41Very low151 Ų151142.9 Ų142.977%0.77479%0.787SS**  trans-128.5106.5136.8-64.7-175.2000109.6K202I200-K202 HydrophobicContact CG2-CG 4.21Å; I200-K202 PolarHBondContact O-N 3.31Å
201S36.2Very low39.5Very low123 Ų123142.1 Ų142.186%0.8679%0.788SS**  trans-83.1108.5169.643.70000110.3
202K38.3Very low38.6Very low185 Ų185142.8 Ų142.880%0.80480%0.795SS**  trans-113.9115.8165.3-86.8179.8178.6169.70110.3I200 S204I200-K202 HydrophobicContact CG2-CG 4.21Å; I200-K202 PolarHBondContact O-N 3.31Å; K202-S204 PolarHBondContact O-N 2.81Å
203S36.1Very low38.4Very low128 Ų128140.5 Ų140.590%0.89580%0.801SS**  trans-67.2108.9171.440.50000110.4
204S39.3Very low38.1Very low120 Ų120142.9 Ų142.984%0.83980%0.804SS**  trans-82.4125.8170.735.50000110.1K202K202-S204 PolarHBondContact O-N 2.81Å
205K37.2Very low38Very low209 Ų209146.6 Ų146.691%0.90981%0.809SS**  trans-109.6107.4175.6-170.9174-175.7175.90108.7
206S32.4Very low38.2Very low117 Ų117142.8 Ų142.882%0.81880%0.795SS**  trans-88.9145.4177.550.10000111.9
207S39.6Very low38.8Very low103 Ų103144.5 Ų144.572%0.7279%0.789SS**  trans-161.4123.816355.90000111.3
208S40.1Very low39Very low103 Ų103144.5 Ų144.572%0.7278%0.784SS**  trans51.5112.3161.854.10000117.8
209E37.8Very low39.3Very low181 Ų181139.1 Ų139.185%0.84678%0.777SS**  63.3112.562.5-60.8-177.615200113.7
210D44.2Very low39.6Very low140 Ų140138 Ų13875%0.74977%0.772SS**  -177.1121.7118.8-95-29000112.3
211N39.7Very low40Very low127 Ų127135.6 Ų135.668%0.67977%0.768SS**  trans32.5139.1140.1-38.9-51.8000120.3
212D39.9Very low40.2Very low148 Ų148135.8 Ų135.879%0.79177%0.769SS**  -173.7141.752.9-101.7-47.1000111.1
213S46.7Very low40.1Very low127 Ų127132.4 Ų132.489%0.88877%0.767SS**  trans-169.6123137.69.30000113.3
214E41.3Very low40.3Very low171 Ų171132 Ų13280%0.79976%0.76SS**  trans-65.9162.3-177.7-87.4-174.2121.700118.9
215L41.7Very low40.3Very low138 Ų138134.7 Ų134.772%0.72376%0.756SS**  trans71143.8148.4-94.885.9000119.2
216D42.1Very low40.3Very low104 Ų104131.2 Ų131.256%0.55675%0.752SS**  cis-166.5163-8.9-154.5-11.4000111.7
217K42.5Very low40.6Very low156 Ų156130 Ų13068%0.67874%0.744SS**  trans70.3100.9147-91.5155.5-164.7133.70124.7
218T39.3Very low40.5Very low113 Ų113132 Ų13269%0.69375%0.747SS**  92.3137.8111.346.30000124.7
219T40.2Very low40.4Very low122 Ų122131 Ų13175%0.74874%0.744SS**  trans71.3138.2147.850.40000119.3
220D40.5Very low40.5Very low133 Ų133128 Ų12871%0.71174%0.739SS**  cis-166.7160.2-16.6-141-48.4000111.2
221S45.7Very low40.4Very low99 Ų99128.5 Ų128.569%0.69274%0.741SS**  trans48.7120.8148.4-68.80000121.1
222S40.7Very low40.4Very low128 Ų128126.2 Ų126.290%0.89574%0.74SS**  166.6174.565.148.30000112.9
223C35.3Very low40.4Very low113 Ų113126.8 Ų126.876%0.76474%0.743SS**  trans-117.8156.2-165.2161.20000113.7
224T40.9Very low40.1Very low119 Ų119125 Ų12573%0.7374%0.736SS**  trans161.6154.9139.435.20000110.3
225K39.5Very low40.1Very low178 Ų178122.7 Ų122.777%0.77473%0.733SS**  cis-163.8133.110.8-118.9159.4-176179.20107.4
226V36.2Very low40.1Very low135 Ų135124.2 Ų124.282%0.81874%0.737SS**  26.7143.888-95.90000117.3
227S38.8Very low39.6Very low93 Ų93125 Ų12565%0.6575%0.745SS**  cis-165.2164.94.7530000109.1
228N37.2Very low39.6Very low145 Ų145125 Ų12578%0.77576%0.758SS**  165.6148.183.9-112.58.1000111.9
229A38.6Very low39.6Very low80 Ų80126 Ų12666%0.66176%0.755SS**  50.3148.2127.100000122.6
230T40.5Very low39.4Very low120 Ų120130.9 Ų130.974%0.73676%0.76SS**  cis-168.1173.9-0.5150000111.9
231D40.5Very low39.3Very low150 Ų150128.6 Ų128.680%0.80277%0.767SS**  trans79.8157.5158-55.2-33.9000120.5
232A40.9Very low38.8Very low79 Ų79131 Ų13165%0.65377%0.772SS**  177.8126.7-58.600000111.5
233N39.9Very low38.8Very low159 Ų159130.8 Ų130.885%0.8577%0.771SS**  trans158127.9154.9-85.2-28.5000107.8
234A39.7Very low38.8Very low89 Ų89130.7 Ų130.774%0.73677%0.771SS**  64.6130.854.600000111.6
235V41.6Very low38.8Very low123 Ų123130 Ų13075%0.74577%0.771SS**  cis-160.2163.112.576.20000106.8
236E40.6Very low38.6Very low171 Ų171130 Ų13080%0.79977%0.774SS**  cis-150.8-155.523.5-162.5139.2-97.600111.3
237T32.9Very low38.5Very low121 Ų121128.8 Ų128.874%0.74277%0.772SS**  trans-141.1145.1176.538.30000110.4
238V42.7Very low38.5Very low155 Ų155130.2 Ų130.294%0.93978%0.782SS**  trans-128.3137.7158.5-177.20000109.1
239E37.9Very low38.2Very low135 Ų135130.6 Ų130.663%0.63178%0.784SS**  trans-116.4156.6-165.4-101.4-160.1158.200114
240R36.5Very low38.1Very low224 Ų224138.8 Ų138.885%0.84580%0.797SS**  trans77.4122.4151.4-71.5166.3-148.7-1532.8121
241G38.2Very low38Very low85 Ų85142.2 Ų142.288%0.87680%0.802SS**  trans-165.184.2151.900000110
242D34.9Very low37.7Very low149 Ų149142.6 Ų142.680%0.79780%0.804SS**  trans-97.1136.3177.8-178.118.1000110.5
243S42.1Very low37.4Very low123 Ų123143.4 Ų143.486%0.8681%0.805SS**  trans-165.2108.3172.9-76.70000111.1
244S35.6Very low37.1Very low111 Ų111142 Ų14278%0.77680%0.803SS**  trans-88.2143.2-179.558.40000114.3
245S39.5Very low36.8Very low104 Ų104143.3 Ų143.373%0.72780%0.801SS**  trans-172.1125.7139.254.50000114.4
246E36.9Very low36.3Very low179 Ų179148.3 Ų148.384%0.83681%0.808SS**  trans47.4100.2138.9-60.8-179.5124.200119.1
247S32.7Very low36.1Very low110 Ų110144.9 Ų144.977%0.76980%0.804SS**  75.1111.775.377.60000116.8
248S38.2Very low36.2Very low122 Ų122147.1 Ų147.185%0.85381%0.805SS**  trans-154.7122.2139.952.30000111.2
249N32.9Very low36Very low153 Ų153147.5 Ų147.582%0.81880%0.802SS**  trans-86.8139.6170.1-82.3-56.1000109.3
250R34.8Very low35.8Very low252 Ų252148 Ų14895%0.95181%0.809SS**  trans-125.5123.6147.6-74.9-171.3175.1-174.3-0.2108.3
251K38.1Very low36.3Very low192 Ų192145 Ų14584%0.83581%0.81SS**  trans-99.3132.4170.1-71.8-176.8173.4-173.70107.2
252D35.3Very low36Very low159 Ų159146.9 Ų146.985%0.8580%0.8SS**  trans-88.6145.8163.4-142-30.5000110.2
253S34.5Very low36.1Very low96 Ų96146.8 Ų146.867%0.67181%0.805SS**  trans-17683.3-172.7168.30000112
254T34.2Very low35.7Very low130 Ų130150 Ų15080%0.79880%0.803SS**  trans-122.7108.4156.336.80000110.7
255T32Very low35.7Very low115 Ų115154.3 Ų154.371%0.70681%0.808SS**  trans-95.4131.3174.6-42.20000108.9
256Y32.9Very low35.3Very low228 Ų228157.1 Ų157.189%0.89481%0.809SS**  trans-121.2123.6161.7-94.8-83.8000109.4
257S35.7Very low35.4Very low100 Ų100156.1 Ų156.170%0.69981%0.809SS**  trans-99.5141.5-174.6-51.90000111.2
258H34Very low35.4Very low167 Ų167154.8 Ų154.877%0.77380%0.8SS**  trans-57.1154.1162.2-78.2-8.2000112.4
259N40Very low35.3Very low164 Ų164155.4 Ų155.488%0.87779%0.794SS**  trans-150.3113.3143.7-87-49.6000108
260D33.8Very low35.4Very low144 Ų144156.1 Ų156.177%0.7779%0.792SS**  trans-68.6147.5163.3-57.7-72.3000110.5
261D45Very low35.6Very low162 Ų162149.9 Ų149.987%0.86678%0.784SS**  trans-151.2144.9134.9-144.9-17.3000112.1
262N31.9Very low35.4Very low125 Ų125145.9 Ų145.967%0.66878%0.781SS**  trans-83.3148.5-174.2-94-87.3000112.2
263T37.3Very low35.5Very low147 Ų147147.7 Ų147.790%0.90278%0.784SS**  -168.9136.6125.2130000114.1
264K33.4Very low35.5Very low189 Ų189150.6 Ų150.682%0.82279%0.79SS**  trans-80.9144.6-177.6-55.2176177.1-173.60112.8
265K36.1Very low35.5Very low202 Ų202150.1 Ų150.188%0.87879%0.789SS**  -167.2119.3126.5-115.9179.8177.4-174.50116.9
266E32.3Very low35.5Very low163 Ų163150.3 Ų150.376%0.76279%0.79SS**  trans-29.4167.7163-57.1172.714400122.1
267L37.5Very low35.7Very low158 Ų158145.2 Ų145.283%0.82778%0.779SS**  trans92137.4156.4-61.9134.3000117.8
268S32.9Very low35.7Very low83 Ų83148.5 Ų148.558%0.5878%0.78SS**  cis176.3147.8-20.449.20000110
269N36.2Very low35.6Very low135 Ų135146.9 Ų146.972%0.72278%0.777SS**  trans66.8151.2161.6-61.930.9000117.9
270E36.1Very low35.4Very low168 Ų168145.9 Ų145.979%0.78578%0.777SS**  cis-160.9165-14-112.2174.913100108.5
271P37.4Very low35.2Very low121 Ų121145.2 Ų145.279%0.78677%0.773SS**  trans-100.5168.6-170.939.2-34.9000115.1
272S35.8Very low34.6Very low108 Ų108144.9 Ų144.976%0.75577%0.772SS**  trans-158111.4165.663.70000115.2
273E37Very low34.7Very low196 Ų196144.2 Ų144.292%0.91678%0.777SS**  trans66.8135134.2-58.8-175.8167.300124.4
274I33.7Very low34.3Very low157 Ų157143.1 Ų143.181%0.80577%0.77SS**  trans-76.1148.7175.4-70.9161.3000109
275P34.4Very low34.4Very low120 Ų120140.3 Ų140.378%0.77977%0.768SS**  -154.21647640.2-17.4000121.2
276T31.9Very low34.1Very low119 Ų119136.2 Ų136.273%0.7376%0.76SS**  trans-57.2143.7168.3510000114.7
277D37.1Very low34.3Very low121 Ų121135.9 Ų135.965%0.64776%0.764SS**  -168128.9127-113.8-5.4000116.6
278K36.1Very low34.1Very low169 Ų169134.1 Ų134.174%0.73576%0.76SS**  trans41.4117.1136.5-63.4177.5-169.684.10122.2
279N30.5Very low34.7Very low133 Ų133138.1 Ų138.171%0.71177%0.771SS**  59.7108.1118.9-173.910.3000120.6
280V36.2Very low34.8Very low144 Ų144137.9 Ų137.987%0.87377%0.77SS**  trans-145.1136.7140.2-176.50000111.7
281N31.1Very low34.7Very low129 Ų129137 Ų13769%0.6977%0.771SS**  trans-67.5163180-59.6-56.1000117
282N30.8Very low35.1Very low156 Ų156137.9 Ų137.983%0.83477%0.774SS**  trans60.7121.2145.4-99.7-11.5000119.7
283S34.2Very low35.2Very low111 Ų111139.9 Ų139.978%0.77678%0.776SS**  -171.2139.599.254.30000113.9
284T30.1Very low35.6Very low124 Ų124138.5 Ų138.576%0.76178%0.775SS**  trans-55129.8171-37.50000113.3
285V34.8Very low36Very low129 Ų129139.5 Ų139.578%0.78278%0.776SS**  trans-139.2121.4147.9-176.30000108.9
286T29.2Very low36.8Very low116 Ų116139.3 Ų139.371%0.71278%0.778SS**  trans-75.1139.1168.249.70000110.3
287D37.4Very low37.3Very low157 Ų157141.5 Ų141.584%0.8479%0.785SS**  trans-145.6120.5146.5-101.6-37.2000111.4
288T32.3Very low37.8Very low120 Ų120143.2 Ų143.274%0.73679%0.794SS**  trans-68.2145.2170.445.30000111.3
289M46.1Very low38.5Very low167 Ų167144.5 Ų144.582%0.82380%0.803SS**  trans-167.9125.6134.7-107.5170.6-149.800114.8
290N38.2Very low39.3Very low131 Ų131143 Ų14370%0.70180%0.803SS**  trans71.793.4142.4-53.8-15.5000120.6
291D35.5Very low39.9Very low148 Ų148141 Ų14179%0.79180%0.802SS**  -3.1124.7123.4-40.2-44.9000116.8
292V44.7Very low40.6Very low141 Ų141142.6 Ų142.686%0.85581%0.81SS**  trans-141.9116.2141.4-177.50000107.2
293D38.1Very low41.4Very low150 Ų150144 Ų14480%0.80281%0.809SS**  trans-72.6140.2171-45.6-79.3000110.5
294D45.3Very low42.1Very low167 Ų167144.8 Ų144.889%0.89380%0.804SS**  trans-145.5137.6150.2-151.30.4000109.6
295E41.9Very low42.8Very low178 Ų178144.1 Ų144.183%0.83280%0.802SS**  trans-109.7137.8-171.8-65.8-175.2159.600110.6
296S50.9Low43.2Very low116 Ų116142.5 Ų142.581%0.81180%0.797SS**  trans-150129.1156.558.30000110.5
297D42.9Very low43.8Very low165 Ų165145.4 Ų145.488%0.88280%0.8SS**  trans-68.4148.3-172.4-54.3-74.1000113.6
298D48Very low44.1Very low157 Ų157146.6 Ų146.684%0.8480%0.8SS**  trans-122.9123.6174.4-158.13000108.3
299E50.9Low45Very low195 Ų195149.2 Ų149.291%0.91180%0.802SS**  trans-105.1102175.6-77.2-149.3173.700110.1
300S46.5Very low45Very low103 Ų103149.6 Ų149.672%0.7280%0.801SS**  trans-83139.2173.152.20000112
301A49.6Very low45.1Very low102 Ų102150.5 Ų150.584%0.84381%0.806SS**  trans-104.3117.4167.700000109.8
302D45.2Very low45.4Very low161 Ų161150.2 Ų150.286%0.86181%0.81SS**  trans-68.5138.2178.5-59.2-57.8000111.8
303F48Very low45.2Very low187 Ų187150.4 Ų150.482%0.8281%0.806SS**  trans-126.5122.9166.3-175.1-97.1000109.7P305F303-P305 HydrophobicContact CE1-CB 4.12Å; F303-P305 HydrophobicContact CE1-CG 4.43Å
304D48.4Very low45.8Very low127 Ų127152.7 Ų152.768%0.67981%0.812SS**  trans-116.9113.6-176.6169.613.4000109.2S306D304-S306 PolarHBondContact OD1-N 2.83Å; D304-S306 PolarHBondContact OD1-OG 3.39Å
305P46Very low45.7Very low110 Ų110151 Ų15171%0.71480%0.803SS**  trans-101.486172.635.6-27000110.9F303F303-P305 HydrophobicContact CE1-CB 4.12Å; F303-P305 HydrophobicContact CE1-CG 4.43Å
306S41.2Very low46.1Very low95 Ų95149.3 Ų149.366%0.66480%0.8SS**  trans-112.8107.8162.444.30000110D304D304-S306 PolarHBondContact OD1-N 2.83Å; D304-S306 PolarHBondContact OD1-OG 3.39Å
307F42.8Very low45.9Very low176 Ų176150.1 Ų150.177%0.77280%0.795SS**  trans-140.597.8175.6-163-117.8000110.1F309F307-F309 HydrophobicContact CD1-CD2 4.27Å; F307-F309 AromaticContact CE1-CD2 3.45Å; F307-F309 HydrophobicContact CE1-CD2 3.45Å; F307-F309 VanDerWaalsContact CE1-CD2 3.45Å; F307-F309 AromaticContact CE1-CE2 3.6Å; F307-F309 HydrophobicContact CE1-CE2 3.6Å; F307-F309 AromaticContact CZ-CD2 3.82Å; F307-F309 HydrophobicContact CZ-CD2 3.82Å; F307-F309 AromaticContact CZ-CE2 3.72Å; F307-F309 HydrophobicContact CZ-CE2 3.72Å
308E44.7Very low46.1Very low182 Ų182149.1 Ų149.185%0.8579%0.79SS**  trans-91.5137.5168.9-63.7178.5148.100108.3
309F50.3Low46.1Very low176 Ų176149.7 Ų149.777%0.77279%0.787SS**  trans-105.4122.8172.8-131.9-95.6000108.6F307F307-F309 HydrophobicContact CD1-CD2 4.27Å; F307-F309 AromaticContact CE1-CD2 3.45Å; F307-F309 HydrophobicContact CE1-CD2 3.45Å; F307-F309 VanDerWaalsContact CE1-CD2 3.45Å; F307-F309 AromaticContact CE1-CE2 3.6Å; F307-F309 HydrophobicContact CE1-CE2 3.6Å; F307-F309 AromaticContact CZ-CD2 3.82Å; F307-F309 HydrophobicContact CZ-CD2 3.82Å; F307-F309 AromaticContact CZ-CE2 3.72Å; F307-F309 HydrophobicContact CZ-CE2 3.72Å
310E46.5Very low45.9Very low174 Ų174148.9 Ų148.981%0.81378%0.784SS**  trans-106.1134171-69.5-170.6140.200109.5
311D38.8Very low45.7Very low151 Ų151152.5 Ų152.581%0.80779%0.789SS**  trans-71.2151.7176.6-59.5-58.5000112.4
312T42.4Very low45.3Very low142 Ų142150.6 Ų150.687%0.87178%0.78SS**  trans-156.6124.1155.4-15.90000112.7
313D41.8Very low45.2Very low145 Ų145149.7 Ų149.778%0.77577%0.774SS**  trans-77156.1175-44.4-79.2000112.8
314E50.2Low45.2Very low197 Ų197148.5 Ų148.592%0.92177%0.772SS**  trans-162159.7139.7-111.5168.1-151.700111.4
315N43.6Very low45.1Very low133 Ų133150.2 Ų150.271%0.71178%0.776SS**  trans-115.5-169.2-153.6-59.7-87.6000114.8
316D48.9Very low45Very low142 Ų142152.3 Ų152.376%0.75978%0.781SS**  trans89.8140.8159.4-49-7.6000116.3
317D46.4Very low45.4Very low133 Ų133155.9 Ų155.971%0.71179%0.792SS**  cis-173.5161.3-21.4-105.9-14.3000108.8
318D48.1Very low45.6Very low144 Ų144154.8 Ų154.877%0.7779%0.794SS**  trans60.8157.9157.7-56-20.6000121.9
319E47.9Very low46.2Very low169 Ų169154.3 Ų154.379%0.7980%0.798SS**  cis-172.6164.6-48-127.5-174.6-158.400109
320E46.9Very low46.3Very low178 Ų178152.8 Ų152.883%0.83280%0.798SS**  trans66.3153169.4-64.3-170173.600120.1
321E43Very low46.9Very low179 Ų179152.7 Ų152.784%0.83680%0.803SS**  cis175.2151.8-35.7-99.5-97.3-166.600107.7
322G40.3Very low47.6Very low62 Ų62152.4 Ų152.464%0.63980%0.801SS**  trans128.190.7162.400000121.3
323D43.6Very low48.2Very low141 Ų141152.9 Ų152.975%0.75480%0.799SS**  57.5127.2120.1-60.9-20.6000126.1
324E47.7Very low48.7Very low163 Ų163152.6 Ų152.676%0.76280%0.797SS**  97121127.1-78.4175.1-173.700124.6
325E45.3Very low48.7Very low163 Ų163149.4 Ų149.476%0.76279%0.786SS**  trans80109.2138.9-64.7-175.9177.100123.5
326D45.3Very low49Very low153 Ų153151.4 Ų151.482%0.81879%0.791SS**  28.6137.3127-51.3-11.1000122.8
327D48.3Very low49Very low170 Ų170152 Ų15291%0.90980%0.795SS**  trans-164.9136.7135.3-103.2-27.8000110.5
328D48.7Very low49.2Very low153 Ų153155.2 Ų155.282%0.81881%0.805SS**  trans-84.9159.3177.9-58.2-64.1000112.5
329D55.7Low49.3Very low173 Ų173156.7 Ų156.793%0.92581%0.808SS**  trans-156.2127.2151.1-104.3-29.8000110.7
330D53.6Low49.3Very low143 Ų143155.7 Ų155.777%0.76581%0.808SS**  trans-82.2160179.4-57.2-66.9000112.7
331D57.7Low49.5Very low173 Ų173154.7 Ų154.793%0.92581%0.808SS**  trans-159.3134.9140.8-105.3-27.3000110.7
332D54.9Low49.7Very low145 Ų145152.9 Ų152.978%0.77580%0.804SS**  trans-92.4-173.1-168.8-77.3-56.1000114.4
333D55.5Low50.2Low152 Ų152157.2 Ų157.281%0.81381%0.812SS**  trans87.1139.8162.3-55.1-17.7000117.8
334D51.3Low50.5Low139 Ų139157.8 Ų157.874%0.74382%0.816SS**  cis-170.4169.3-37.8-131.2-12.1000107.3
335D51.3Low50.7Low130 Ų130157.4 Ų157.470%0.69582%0.819SS**  trans70.5112.1160.8-62.3-25.9000122.1
336E49.4Very low50.7Low174 Ų174157.3 Ų157.381%0.81382%0.818SS**  46.8113.5127.7-57-176.3172.100121.3
337D49.1Very low50.8Low156 Ų156157.9 Ų157.983%0.83482%0.82SS**  -163133.1119.6-93.4-34000110
338E49.4Very low50.3Low199 Ų199154.8 Ų154.893%0.9381%0.808SS**  trans-89.3113.7167.6-72.1-179.2165.800107.7
339E50.5Low49.7Very low176 Ų176150.7 Ų150.782%0.82280%0.802SS**  trans-106.8125.8167.8-66.2-162.5152.300109.6
340D48.3Very low48.9Very low148 Ų148151.5 Ų151.579%0.79180%0.798SS**  trans-71.7124.1172.8-68.3-66.7000109.2D342D340-D342 PolarHBondContact O-N 3.19Å
341D50.1Low48Very low157 Ų157149.8 Ų149.884%0.8480%0.797SS**  trans-71.970170.3-71.7-43.8000110.6D343D341-D343 VanDerWaalsContact C-N 3.3Å; D341-D343 PolarHBondContact O-N 2.86Å; D341-D343 VanDerWaalsContact O-N 3.08Å
342D48.3Very low47.3Very low140 Ų140148.1 Ų148.175%0.74979%0.786SS**  trans-73.683.9163.1-86-30.4000108.6D340 D344D340-D342 PolarHBondContact O-N 3.19Å; D342-D344 PolarHBondContact O-N 2.69Å
343D51.3Low46.6Very low153 Ų153147 Ų14782%0.81879%0.787SS**  trans-66.570.1166.7-86.1-34.6000110.4D341 D345D341-D343 VanDerWaalsContact C-N 3.3Å; D341-D343 PolarHBondContact O-N 2.86Å; D341-D343 VanDerWaalsContact O-N 3.08Å; D343-D345 PolarHBondContact O-N 3.49Å
344D48.4Very low45.7Very low154 Ų154149 Ų14982%0.82478%0.783SS**  trans-7181.7167.7-114.3-12.3000108.1D342 E346D342-D344 PolarHBondContact O-N 2.69Å; D344-E346 VanDerWaalsContact C-N 3.34Å; D344-E346 PolarHBondContact O-N 2.95Å
345D53.1Low45.1Very low154 Ų154146.3 Ų146.382%0.82478%0.775SS**  trans-56.293.9173.3-113.3-29000109.5D343 L347D343-D345 PolarHBondContact O-N 3.49Å; D345-L347 PolarHBondContact O-N 3.31Å
346E45.7Very low45Very low161 Ų161148.2 Ų148.275%0.75278%0.784SS**  trans-72.476.8-175.2-149.1-157.1162.300109.5D344 T348D344-E346 VanDerWaalsContact C-N 3.34Å; D344-E346 PolarHBondContact O-N 2.95Å; E346-T348 HydrophobicContact CB-CG2 4.44Å; E346-T348 HydrophobicContact CG-CG2 3.78Å; E346-T348 PolarHBondContact O-N 2.83Å; E346-T348 PolarHBondContact O-OG1 3.36Å; E346-T348 VanDerWaalsContact O-OG1 3.13Å; E346-T348 WeakPolarHBondContact OE1-CG2 3.25Å
347L45.8Very low44.4Very low165 Ų165143.8 Ų143.886%0.86478%0.777SS**  trans-6769.3-175.8-161.283.6000111.6D345 G349D345-L347 PolarHBondContact O-N 3.31Å; L347-G349 PolarHBondContact O-N 3.29Å
348T39Very low43.9Very low105 Ų105141.2 Ų141.264%0.64476%0.763SS**  trans-89.590.2-169.9450000111.9E346E346-T348 HydrophobicContact CB-CG2 4.44Å; E346-T348 HydrophobicContact CG-CG2 3.78Å; E346-T348 PolarHBondContact O-N 2.83Å; E346-T348 PolarHBondContact O-OG1 3.36Å; E346-T348 VanDerWaalsContact O-OG1 3.13Å; E346-T348 WeakPolarHBondContact OE1-CG2 3.25Å
349G35.1Very low43.4Very low67 Ų67138.6 Ų138.669%0.69176%0.761SS**  trans87.217.1149.400000118L347 S351L347-G349 PolarHBondContact O-N 3.29Å; G349-S351 PolarHBondContact O-N 3.09Å
350F40.2Very low43.6Very low191 Ų191137.8 Ų137.884%0.83876%0.757SS**  trans-73.3122.5165.3-137.3-96.1000110.6I352F350-I352 PolarHBondContact O-N 3Å; F350-I352 VanDerWaalsContact O-N 3.12Å
351S34.9Very low44.3Very low106 Ų106139.6 Ų139.674%0.74176%0.761SS**  trans-81.593.5-176-62.80000110G349 P353G349-S351 PolarHBondContact O-N 3.09Å; S351-P353 WeakPolarHBondContact O-CD 3.32Å
352I41Very low45.5Very low139 Ų139135.2 Ų135.271%0.71374%0.742SS**  trans-54.2122.4171.7-58.1178.3000108.8F350 R354F350-I352 PolarHBondContact O-N 3Å; F350-I352 VanDerWaalsContact O-N 3.12Å; I352-R354 PolarHBondContact O-N 3.09Å; I352-R354 VanDerWaalsContact O-N 3.15Å
353P40.2Very low47.4Very low121 Ų121132.9 Ų132.979%0.78673%0.727SS**SBendtrans-57.1119.7168.8-23.234.8000109.4S351 S355S351-P353 WeakPolarHBondContact O-CD 3.32Å; P353-S355 PolarHBondContact O-N 3.01Å
354R37.4Very low49.2Very low193 Ų193126.4 Ų126.473%0.72869%0.693SS**  trans-5.2108.5-176.6-72.5177.9171.9-173.8-5.4117.1I352 I356 E360I352-R354 PolarHBondContact O-N 3.09Å; I352-R354 VanDerWaalsContact O-N 3.15Å; R354-I356 PolarHBondContact O-N 3.18Å; R354-E360 IonicContact NH1-OE1 3.21Å; R354-E360 PolarHBondContact NH1-OE1 2.82Å
355S39.1Very low50.9Low83 Ų83119.1 Ų119.158%0.5865%0.654SS**  trans-5.2108.2149.9550000117.1P353 A357P353-S355 PolarHBondContact O-N 3.01Å; S355-A357 PolarHBondContact O-N 3.29Å
356I48.8Very low52.8Low171 Ų171113 Ų11388%0.87762%0.621SS**THydrogen-bonded Turntrans-72.346171.1-60.6161.3000110.5R354R354-I356 PolarHBondContact O-N 3.18Å
357A37.8Very low55Low81 Ų81108.5 Ų108.567%0.66960%0.603SS**THydrogen-bonded Turntrans-138.3-11.5-168.700000115.4S355S355-A357 PolarHBondContact O-N 3.29Å
358D37.2Very low57.4Low102 Ų102100.7 Ų100.755%0.54556%0.562SS.*SBendtrans-143.994.2-175.6-81.2-52.2000112.8
359T40.1Very low60.2Low143 Ų14395.7 Ų95.788%0.87753%0.531SS*.SBendtrans76.420.8146.364.30000122.7
360E53.7Low63.2Low160 Ų16092.5 Ų92.575%0.74850%0.498SS*.  trans-112.1135.9160.8-67-177.7-160.300109.3R354R354-E360 IonicContact NH1-OE1 3.21Å; R354-E360 PolarHBondContact NH1-OE1 2.82Å
361E63Low66Low186 Ų18683.4 Ų83.487%0.86946%0.458SS*.  trans-70.4135.3-176.7-66-177.217000110.1E363E361-E363 PolarHBondContact O-N 2.84Å
362S75.9Confident69.1Low65 Ų6578.4 Ų78.446%0.45542%0.423SS..  trans-53.4128.7177.51680000111.1P364 D367S362-P364 WeakPolarHBondContact O-CD 3.3Å; S362-D367 WeakPolarHBondContact CA-OD2 3.42Å; S362-D367 WeakPolarHBondContact OG-CB 3.26Å
363E87.3Confident71.8Confident90 Ų9071.8 Ų71.842%0.42139%0.389SS..  trans-95.9114.2-177.1-65.1-158.8149.900110.6R109 E361 G365 I366 D367R109-E363 IonicContact CZ-OE2 2.67Å; R109-E363 IonicContact NH1-OE2 3.56Å; R109-E363 PolarHBondContact NH1-OE2 3.41Å; R109-E363 IonicContact NH2-OE1 2.79Å; R109-E363 IonicContact NH2-OE2 3.41Å; R109-E363 PolarHBondContact NH2-OE2 2.86Å; E361-E363 PolarHBondContact O-N 2.84Å; E363-G365 PolarHBondContact O-N 2.58Å; E363-I366 HydrophobicContact CB-CB 4.15Å; E363-I366 HydrophobicContact CB-CD1 4.14Å; E363-I366 WeakPolarHBondContact O-CB 3.2Å; E363-I366 PolarHBondContact O-N 3.36Å; E363-I366 VanDerWaalsContact OE2-CD1 3.25Å; E363-I366 WeakPolarHBondContact OE2-CD1 3.46Å; E363-D367 PolarHBondContact N-OD2 3.45Å; E363-D367 PolarHBondContact O-N 3.03Å; E363-D367 VanDerWaalsContact O-N 3.11Å
364P88.8Confident74.6Confident17 Ų1766 Ų6611%0.1135%0.352CS..THydrogen-bonded Turntrans-53.2131.4179.8-34.240.6000114.5E65 L112 S362 I366E65-P364 HydrophobicContact CG-CB 3.85Å; E65-P364 WeakPolarHBondContact OE1-CB 3.39Å; L112-P364 HydrophobicContact CB-CB 3.74Å; S362-P364 WeakPolarHBondContact O-CD 3.3Å; P364-I366 PolarHBondContact O-N 3.01Å
365G85.9Confident77.5Confident1 Ų156.8 Ų56.81%0.0132%0.317CS..THydrogen-bonded Turntrans79.4-8.8-176.200000115.4E363 S368 G446 D447 H448E363-G365 PolarHBondContact O-N 2.58Å; G365-S368 CarbonylContact C-O 3.55Å; G365-S368 WeakPolarHBondContact CA-O 3.14Å; G365-S368 PolarHBondContact N-OG 3.37Å; G365-G446 CarbonylContact O-C 3.42Å; G365-D447 PolarHBondContact O-N 3.26Å; G365-H448 PolarHBondContact O-N 3.38Å; G365-H448 PolarHBondContact O-ND1 3Å
366I92.5Very high80.3Confident25 Ų2552.9 Ų52.913%0.12829%0.29CS..THydrogen-bonded Turntrans-101.2-46173.1-70.4167.7000110.4R109 E363 P364 D447 H448 S449R109-I366 VanDerWaalsContact CZ-CD1 3.47Å; R109-I366 VanDerWaalsContact NH1-CD1 3.3Å; E363-I366 HydrophobicContact CB-CB 4.15Å; E363-I366 HydrophobicContact CB-CD1 4.14Å; E363-I366 WeakPolarHBondContact O-CB 3.2Å; E363-I366 PolarHBondContact O-N 3.36Å; E363-I366 VanDerWaalsContact OE2-CD1 3.25Å; E363-I366 WeakPolarHBondContact OE2-CD1 3.46Å; P364-I366 PolarHBondContact O-N 3.01Å; I366-D447 CarbonylContact O-C 3.6Å; I366-H448 HydrophobicContact CG1-CB 4.06Å; I366-H448 PolarHBondContact O-N 3.07Å; I366-S449 VanDerWaalsContact O-CB 3.3Å; I366-S449 WeakPolarHBondContact O-CB 3.4Å; I366-S449 PolarHBondContact O-N 2.88Å; I366-S449 PolarHBondContact O-OG 3.24Å
367D92.1Very high82.6Confident68 Ų6844.7 Ų44.736%0.36425%0.248SC..THydrogen-bonded Turntrans-104.1-6.2177.9-53-47.6000113.1S362 E363S362-D367 WeakPolarHBondContact CA-OD2 3.42Å; S362-D367 WeakPolarHBondContact OG-CB 3.26Å; E363-D367 PolarHBondContact N-OD2 3.45Å; E363-D367 PolarHBondContact O-N 3.03Å; E363-D367 VanDerWaalsContact O-N 3.11Å
368S95.5Very high85.2Confident0 Ų041.6 Ų41.60%022%0.22CC..  trans-119151.917559.10000111H61 E65 G365 D447H61-S368 VanDerWaalsContact O-CA 3.31Å; H61-S368 WeakPolarHBondContact O-CA 3.13Å; H61-S368 WeakPolarHBondContact O-CB 3.32Å; E65-S368 WeakPolarHBondContact OE1-CB 3.35Å; E65-S368 PolarHBondContact OE1-OG 3.35Å; G365-S368 CarbonylContact C-O 3.55Å; G365-S368 WeakPolarHBondContact CA-O 3.14Å; G365-S368 PolarHBondContact N-OG 3.37Å; S368-D447 PolarHBondContact O-N 3.01Å
369G97.7Very high87.7Confident0 Ų039 Ų390%021%0.209CC..EExtended strand (participates in β ladder)trans-155.8-174.2-176.700000112.3H61 L445H61-G369 VanDerWaalsContact CE1-C 3.4Å; H61-G369 PolarHBondContact N-O 3.05Å; H61-G369 PolarHBondContact O-N 2.9Å; G369-L445 CarbonylContact C-O 3.56Å; G369-L445 WeakPolarHBondContact CA-O 3.3Å
370T98.6Very high89.9Confident0 Ų033.5 Ų33.50%018%0.175CC..EExtended strand (participates in β ladder)trans-158.5147.1176.9-168.10000111.3Y58 D59 V66 A67 A444 L445Y58-T370 WeakPolarHBondContact CB-OG1 3.35Å; D59-T370 VanDerWaalsContact C-OG1 3.25Å; D59-T370 CarbonylContact O-C 3.58Å; D59-T370 WeakPolarHBondContact O-CA 3.43Å; D59-T370 WeakPolarHBondContact O-CB 3.05Å; D59-T370 PolarHBondContact O-OG1 2.9Å; V66-T370 HydrophobicContact CB-CG2 4.28Å; V66-T370 HydrophobicContact CG1-CG2 3.77Å; A67-T370 WeakPolarHBondContact CB-OG1 3.18Å; T370-A444 WeakPolarHBondContact O-CA 3.38Å; T370-A444 WeakPolarHBondContact O-CB 3.35Å; T370-L445 HydrophobicContact CG2-CB 4.04Å; T370-L445 PolarHBondContact N-O 3.33Å; T370-L445 PolarHBondContact O-N 2.89Å
371T98.8Very high91.3Very high1 Ų130.6 Ų30.61%0.00617%0.165CC..  trans-68.8164.7162.372.60000110.2Y58 D59 A391 D393 S394 L441Y58-T371 WeakPolarHBondContact CA-O 3.46Å; D59-T371 HydrophobicContact CB-CG2 4.07Å; D59-T371 WeakPolarHBondContact CB-OG1 3.2Å; D59-T371 PolarHBondContact N-OG1 3.01Å; D59-T371 VanDerWaalsContact N-OG1 3.1Å; D59-T371 PolarHBondContact O-N 3.24Å; T371-A391 CarbonylContact C-O 3.55Å; T371-A391 WeakPolarHBondContact CA-O 3.39Å; T371-A391 WeakPolarHBondContact CB-O 3.29Å; T371-D393 WeakPolarHBondContact CG2-OD1 3.29Å; T371-S394 PolarHBondContact OG1-OG 3.09Å; T371-L441 HydrophobicContact CG2-CD1 3.97Å; T371-L441 HydrophobicContact CG2-CD2 4.04Å
372A98.9Very high92.3Very high0 Ų023.2 Ų23.20%014%0.138CC..EExtended strand (participates in β ladder)trans-147.4107.9171.400000110.6Y58 F96 V374 N390 A391 L445Y58-A372 HydrophobicContact CD1-CB 3.83Å; Y58-A372 HydrophobicContact CE1-CB 4.1Å; F96-A372 HydrophobicContact CD1-CB 4.43Å; F96-A372 HydrophobicContact CE1-CB 3.56Å; F96-A372 WeakPolarHBondContact CE1-O 2.96Å; F96-A372 HydrophobicContact CZ-CB 3.86Å; A372-V374 HydrophobicContact CB-CG2 4.48Å; A372-N390 WeakPolarHBondContact O-CA 3.43Å; A372-A391 PolarHBondContact N-O 2.91Å; A372-A391 PolarHBondContact O-N 3.12Å; A372-L445 HydrophobicContact CB-CD1 3.77Å; A372-L445 HydrophobicContact CB-CG 4.39Å
373C98.9Very high93Very high0 Ų020.6 Ų20.60%012%0.119CC..EExtended strand (participates in β ladder)trans-108.1100.9170.8-177.30000109.2A56 V57 N390 I484A56-C373 WeakPolarHBondContact CA-O 3.25Å; V57-C373 PolarHBondContact N-O 2.83Å; V57-C373 VanDerWaalsContact N-O 3.07Å; V57-C373 PolarHBondContact O-N 3.41Å; C373-N390 WeakPolarHBondContact CB-OD1 3.3Å; C373-I484 HydrophobicContact CB-CG2 4.16Å
374V98.9Very high93.3Very high0 Ų016.4 Ų16.40%010%0.1CC..EExtended strand (participates in β ladder)trans-109.6122.9-170.9178.60000110.5F54 A56 Y58 M74 F96 A372 V376 V388 A389F54-V374 HydrophobicContact CD2-CG1 4.22Å; F54-V374 HydrophobicContact CE1-CG1 4.47Å; F54-V374 HydrophobicContact CE2-CG1 3.47Å; F54-V374 VanDerWaalsContact CE2-CG1 3.47Å; F54-V374 HydrophobicContact CZ-CG1 3.61Å; F54-V374 HydrophobicContact CZ-CG2 4.5Å; A56-V374 HydrophobicContact CB-CB 4.41Å; A56-V374 HydrophobicContact CB-CG2 3.91Å; Y58-V374 HydrophobicContact CE1-CG2 4.33Å; M74-V374 HydrophobicContact SD-CG2 3.97Å; F96-V374 HydrophobicContact CE2-CB 4.27Å; F96-V374 HydrophobicContact CE2-CG2 3.92Å; F96-V374 HydrophobicContact CZ-CB 4.23Å; F96-V374 HydrophobicContact CZ-CG2 3.73Å; A372-V374 HydrophobicContact CB-CG2 4.48Å; V374-V376 HydrophobicContact CG1-CG2 4.08Å; V374-V388 CarbonylContact O-C 3.57Å; V374-V388 WeakPolarHBondContact O-CA 3.36Å; V374-A389 PolarHBondContact N-O 3.3Å; V374-A389 PolarHBondContact O-N 2.67Å
375A98.7Very high93.5Very high0 Ų019.1 Ų19.10%011%0.108CC..EExtended strand (participates in β ladder)trans-109.2124.4173.600000111.6F55 L386 Y387 V388 L482 I484F55-A375 HydrophobicContact CB-CB 4.48Å; F55-A375 PolarHBondContact N-O 3.02Å; F55-A375 PolarHBondContact O-N 3.32Å; A375-L386 HydrophobicContact CB-CD1 4.03Å; A375-Y387 CarbonylContact C-O 3.45Å; A375-Y387 VanDerWaalsContact CA-O 3.32Å; A375-Y387 WeakPolarHBondContact CA-O 3.46Å; A375-V388 HydrophobicContact CB-CG2 4.32Å; A375-L482 HydrophobicContact CB-CD2 3.9Å; A375-I484 HydrophobicContact CB-CD1 3.49Å; A375-I484 VanDerWaalsContact CB-CD1 3.49Å
376V97.6Very high94.1Very high0 Ų019 Ų190%011%0.108CC..EExtended strand (participates in β ladder)trans-120.1122.2176.6-174.20000109.8I52 S53 F54 L78 M88 L92 V374 V378 Y387I52-V376 HydrophobicContact CG2-CG1 3.6Å; S53-V376 WeakPolarHBondContact O-CA 3.33Å; F54-V376 HydrophobicContact CD2-CG2 3.82Å; F54-V376 HydrophobicContact CE2-CG2 4.27Å; L78-V376 HydrophobicContact CD2-CG2 4.31Å; M88-V376 HydrophobicContact CE-CG1 4.03Å; M88-V376 HydrophobicContact SD-CG1 4.29Å; L92-V376 HydrophobicContact CD1-CG2 4.44Å; L92-V376 HydrophobicContact CD2-CG2 3.96Å; V374-V376 HydrophobicContact CG1-CG2 4.08Å; V376-V378 HydrophobicContact CG1-CG2 3.93Å; V376-Y387 PolarHBondContact N-O 3.02Å; V376-Y387 PolarHBondContact O-N 3.04Å
377L96Very high94.3Very high0 Ų018.4 Ų18.40%010%0.104CC..EExtended strand (participates in β ladder)trans-105.7117.6-179.8-64.791000109.4W21 L22 I52 S53 F55 V384 R385 L386 L474 F583W21-L377 HydrophobicContact CH2-CB 3.67Å; W21-L377 HydrophobicContact CH2-CD2 3.83Å; W21-L377 HydrophobicContact CH2-CG 4.35Å; W21-L377 HydrophobicContact CZ3-CB 4.39Å; W21-L377 HydrophobicContact CZ3-CD2 3.72Å; L22-L377 HydrophobicContact CD2-CD2 4.36Å; I52-L377 VanDerWaalsContact CA-O 3.26Å; I52-L377 WeakPolarHBondContact CA-O 3.33Å; I52-L377 WeakPolarHBondContact CG2-O 3.18Å; S53-L377 PolarHBondContact N-O 2.82Å; S53-L377 PolarHBondContact O-N 2.99Å; F55-L377 HydrophobicContact CD2-CD1 3.8Å; F55-L377 HydrophobicContact CE2-CD1 4.05Å; L377-V384 HydrophobicContact CB-CG1 4Å; L377-V384 HydrophobicContact CD2-CG1 4.25Å; L377-R385 WeakPolarHBondContact CA-O 3.3Å; L377-L386 HydrophobicContact CD1-CD1 4.09Å; L377-L386 HydrophobicContact CG-CD1 3.89Å; L377-L474 HydrophobicContact CD2-CD1 4.08Å; L377-F583 HydrophobicContact CD2-CE1 3.6Å; L377-F583 HydrophobicContact CD2-CZ 4.1Å
378V93Very high94.6Very high16 Ų1615.2 Ų15.210%0.0979%0.087CC..EExtended strand (participates in β ladder)trans-118.5112.7-173-1660000109.6I52 M88 V376 V380 R385 Y387I52-V378 HydrophobicContact CD1-CG1 4.08Å; I52-V378 HydrophobicContact CG1-CG1 4.02Å; I52-V378 HydrophobicContact CG2-CG2 4.46Å; M88-V378 HydrophobicContact CE-CG2 3.8Å; M88-V378 HydrophobicContact CG-CG2 4.42Å; V376-V378 HydrophobicContact CG1-CG2 3.93Å; V378-V380 HydrophobicContact CB-CG2 4.02Å; V378-V380 HydrophobicContact CG1-CG2 3.39Å; V378-V380 PolarHBondContact O-N 2.95Å; V378-V380 VanDerWaalsContact O-N 3.13Å; V378-R385 PolarHBondContact N-O 3.3Å; V378-R385 PolarHBondContact O-N 2.87Å; V378-Y387 HydrophobicContact CB-CE2 4.29Å; V378-Y387 HydrophobicContact CG2-CD2 3.87Å; V378-Y387 HydrophobicContact CG2-CE2 3.84Å
379P90.8Very high94.8Very high46 Ų4615.2 Ų15.230%0.2999%0.087SC..EExtended strand (participates in β ladder)trans-68.5105.7169.1-19.133000110.3W21 G51 V383 V384W21-P379 HydrophobicContact CZ2-CG 4.46Å; G51-P379 VanDerWaalsContact O-CD 3.31Å; G51-P379 WeakPolarHBondContact O-CD 3.31Å; G51-P379 VanDerWaalsContact O-CG 3.26Å; G51-P379 WeakPolarHBondContact O-CG 3.44Å; P379-V383 WeakPolarHBondContact CA-O 3.32Å; P379-V384 HydrophobicContact CG-CG2 4.46Å
380V85.5Confident94.9Very high28 Ų2815.3 Ų15.317%0.179%0.087CC..EExtended strand (participates in β ladder)trans-131.3134.2179.4-172.60000108.2L86 V378 G382 V383L86-V380 HydrophobicContact CD2-CG1 3.85Å; L86-V380 HydrophobicContact CD2-CG2 4.32Å; V378-V380 HydrophobicContact CB-CG2 4.02Å; V378-V380 HydrophobicContact CG1-CG2 3.39Å; V378-V380 PolarHBondContact O-N 2.95Å; V378-V380 VanDerWaalsContact O-N 3.13Å; V380-G382 PolarHBondContact O-N 3.15Å; V380-G382 VanDerWaalsContact O-N 3.09Å; V380-V383 PolarHBondContact N-O 3.2Å; V380-V383 WeakPolarHBondContact O-CG2 3.13Å; V380-V383 PolarHBondContact O-N 3.38Å; V380-V383 VanDerWaalsContact O-N 3.14Å
381N83.5Confident94.9Very high100 Ų10015.3 Ų15.354%0.5359%0.087SC..THydrogen-bonded Turntrans51.838.7175.4-71-35000113.7V383 Y592N381-V383 PolarHBondContact O-N 3.36Å; N381-Y592 HydrophobicContact CB-CE1 4.16Å; N381-Y592 HydrophobicContact CB-CE2 3.8Å; N381-Y592 VanDerWaalsContact CB-CZ 3.5Å; N381-Y592 WeakPolarHBondContact CB-OH 3.33Å; N381-Y592 VanDerWaalsContact O-CD1 3.28Å; N381-Y592 WeakPolarHBondContact O-CD1 3.27Å; N381-Y592 WeakPolarHBondContact O-CD2 3.26Å; N381-Y592 WeakPolarHBondContact O-CE1 3.41Å; N381-Y592 WeakPolarHBondContact O-CE2 3.38Å; N381-Y592 PolarHBondContact OD1-OH 3.38Å
382G84.3Confident94.8Very high30 Ų3015.3 Ų15.331%0.3099%0.087SC..THydrogen-bonded Turntrans65.57.1175.900000115.8V380V380-G382 PolarHBondContact O-N 3.15Å; V380-G382 VanDerWaalsContact O-N 3.09Å
383V89.4Confident94.8Very high10 Ų1015.5 Ų15.56%0.0619%0.088CC..EExtended strand (participates in β ladder)trans-106.9161.2161.7-64.90000108.9P379 V380 N381 W589P379-V383 WeakPolarHBondContact CA-O 3.32Å; V380-V383 PolarHBondContact N-O 3.2Å; V380-V383 WeakPolarHBondContact O-CG2 3.13Å; V380-V383 PolarHBondContact O-N 3.38Å; V380-V383 VanDerWaalsContact O-N 3.14Å; N381-V383 PolarHBondContact O-N 3.36Å; V383-W589 HydrophobicContact CG1-CD2 3.96Å; V383-W589 HydrophobicContact CG1-CE3 4.2Å; V383-W589 HydrophobicContact CG1-CH2 4.18Å; V383-W589 HydrophobicContact CG1-CZ2 3.92Å; V383-W589 HydrophobicContact CG1-CZ3 4.31Å
384V93.3Very high94.8Very high3 Ų315.5 Ų15.52%0.0189%0.088CC..EExtended strand (participates in β ladder)trans-100.2121.5166.9177.50000107.4W21 L377 P379 L474 L586 P587W21-V384 HydrophobicContact CE3-CG2 4.43Å; W21-V384 HydrophobicContact CH2-CG1 4.03Å; W21-V384 HydrophobicContact CZ3-CG1 4Å; W21-V384 HydrophobicContact CZ3-CG2 4.44Å; L377-V384 HydrophobicContact CB-CG1 4Å; L377-V384 HydrophobicContact CD2-CG1 4.25Å; P379-V384 HydrophobicContact CG-CG2 4.46Å; V384-L474 HydrophobicContact CB-CD1 4.17Å; V384-L474 HydrophobicContact CG1-CD1 3.87Å; V384-L474 WeakPolarHBondContact O-CB 3.5Å; V384-L474 PolarHBondContact O-N 2.92Å; V384-L586 HydrophobicContact CB-CD2 3.98Å; V384-L586 HydrophobicContact CG1-CD2 4.47Å; V384-L586 HydrophobicContact CG2-CD2 3.94Å; V384-P587 HydrophobicContact CG2-CG 3.67Å
385R94.4Very high94.8Very high73 Ų7317.4 Ų17.428%0.27510%0.096SC..EExtended strand (participates in β ladder)trans-98.3125.4176.5-173.8164.7-73.3-162.1-1.4109.7L377 V378 Y387 E471 D473L377-R385 WeakPolarHBondContact CA-O 3.3Å; V378-R385 PolarHBondContact N-O 3.3Å; V378-R385 PolarHBondContact O-N 2.87Å; R385-Y387 HydrophobicContact CB-CE2 4.18Å; R385-Y387 WeakPolarHBondContact CD-OH 3.46Å; R385-Y387 HydrophobicContact CG-CD2 4.25Å; R385-Y387 HydrophobicContact CG-CE2 3.63Å; R385-E471 VanDerWaalsContact CD-OE1 3.22Å; R385-E471 WeakPolarHBondContact CD-OE1 3.1Å; R385-E471 HydrophobicContact CG-CG 4.12Å; R385-E471 IonicContact CZ-OE1 3.28Å; R385-E471 IonicContact NE-OE1 3.12Å; R385-E471 IonicContact NH1-OE1 2.72Å; R385-E471 PolarHBondContact NH1-OE1 3.27Å; R385-D473 IonicContact CZ-OD1 3.58Å; R385-D473 IonicContact CZ-OD2 2.66Å; R385-D473 IonicContact NE-OD1 2.64Å; R385-D473 PolarHBondContact NE-OD1 2.94Å; R385-D473 IonicContact NE-OD2 2.87Å; R385-D473 VanDerWaalsContact NH2-CG 3.33Å; R385-D473 IonicContact NH2-OD1 3.89Å; R385-D473 PolarHBondContact NH2-OD1 3.28Å; R385-D473 VanDerWaalsContact NH2-OD1 3.1Å; R385-D473 IonicContact NH2-OD2 2.93Å; R385-D473 PolarHBondContact NH2-OD2 3.48Å
386L97.1Very high94.8Very high0 Ų017.4 Ų17.40%010%0.096CC..EExtended strand (participates in β ladder)trans-98.1123.2176.6169.959.1000109A375 L377 V388 L407 I472 L474 L482A375-L386 HydrophobicContact CB-CD1 4.03Å; L377-L386 HydrophobicContact CD1-CD1 4.09Å; L377-L386 HydrophobicContact CG-CD1 3.89Å; L386-V388 HydrophobicContact CD1-CG2 4.03Å; L386-V388 HydrophobicContact CG-CG2 4.17Å; L386-L407 HydrophobicContact CD2-CD1 3.37Å; L386-L407 HydrophobicContact CG-CD1 4.12Å; L386-I472 HydrophobicContact CB-CG2 3.97Å; L386-I472 HydrophobicContact CD2-CG2 4.31Å; L386-I472 HydrophobicContact CG-CG2 4.29Å; L386-I472 PolarHBondContact N-O 3.36Å; L386-I472 PolarHBondContact O-N 2.84Å; L386-L474 HydrophobicContact CB-CD2 4.09Å; L386-L474 HydrophobicContact CB-CG 4.22Å; L386-L474 HydrophobicContact CD2-CD2 4.08Å; L386-L482 HydrophobicContact CD1-CD2 3.96Å; L386-L482 HydrophobicContact CD2-CD1 4.17Å; L386-L482 HydrophobicContact CD2-CD2 4.03Å
387Y98.1Very high94.9Very high11 Ų1117.5 Ų17.54%0.04310%0.096CC..EExtended strand (participates in β ladder)trans-105.7134.4167.7-62.8-93000108.6M88 K89 L92 A375 V376 V378 R385 T470 E471M88-Y387 HydrophobicContact CB-CD1 4.11Å; M88-Y387 HydrophobicContact CB-CD2 4.01Å; M88-Y387 HydrophobicContact CB-CE1 3.84Å; M88-Y387 HydrophobicContact CB-CE2 3.72Å; M88-Y387 HydrophobicContact CB-CG 4.2Å; M88-Y387 HydrophobicContact CG-CD1 4.1Å; M88-Y387 HydrophobicContact CG-CD2 3.66Å; M88-Y387 HydrophobicContact CG-CE1 4.32Å; M88-Y387 HydrophobicContact CG-CE2 3.9Å; M88-Y387 HydrophobicContact CG-CG 3.77Å; K89-Y387 HydrophobicContact CB-CE1 4.34Å; L92-Y387 HydrophobicContact CD1-CG 4.42Å; A375-Y387 CarbonylContact C-O 3.45Å; A375-Y387 VanDerWaalsContact CA-O 3.32Å; A375-Y387 WeakPolarHBondContact CA-O 3.46Å; V376-Y387 PolarHBondContact N-O 3.02Å; V376-Y387 PolarHBondContact O-N 3.04Å; V378-Y387 HydrophobicContact CB-CE2 4.29Å; V378-Y387 HydrophobicContact CG2-CD2 3.87Å; V378-Y387 HydrophobicContact CG2-CE2 3.84Å; R385-Y387 HydrophobicContact CB-CE2 4.18Å; R385-Y387 WeakPolarHBondContact CD-OH 3.46Å; R385-Y387 HydrophobicContact CG-CD2 4.25Å; R385-Y387 HydrophobicContact CG-CE2 3.63Å; Y387-T470 WeakPolarHBondContact CA-O 3.47Å; Y387-E471 HydrophobicContact CD1-CB 3.96Å; Y387-E471 HydrophobicContact CD1-CG 3.94Å; Y387-E471 HydrophobicContact CE1-CB 3.95Å; Y387-E471 HydrophobicContact CE1-CG 3.47Å; Y387-E471 VanDerWaalsContact CE1-CG 3.47Å; Y387-E471 WeakPolarHBondContact CE1-OE2 3.4Å; Y387-E471 PolarHBondContact OH-OE1 3.45Å; Y387-E471 VanDerWaalsContact OH-OE1 3.07Å
388V98.8Very high95Very high2 Ų217.5 Ų17.51%0.01210%0.096CC..EExtended strand (participates in β ladder)trans-123.3121.3172.4171.50000107.7V374 A375 L386 A396 L407 V469 T470V374-V388 CarbonylContact O-C 3.57Å; V374-V388 WeakPolarHBondContact O-CA 3.36Å; A375-V388 HydrophobicContact CB-CG2 4.32Å; L386-V388 HydrophobicContact CD1-CG2 4.03Å; L386-V388 HydrophobicContact CG-CG2 4.17Å; V388-A396 HydrophobicContact CG1-CB 3.82Å; V388-A396 HydrophobicContact CG2-CB 4.22Å; V388-L407 HydrophobicContact CB-CB 4.09Å; V388-L407 HydrophobicContact CG1-CB 4.26Å; V388-L407 HydrophobicContact CG2-CB 3.81Å; V388-L407 HydrophobicContact CG2-CD1 3.76Å; V388-L407 HydrophobicContact CG2-CG 4.48Å; V388-V469 CarbonylContact O-C 3.58Å; V388-V469 VanDerWaalsContact O-CA 3.28Å; V388-V469 WeakPolarHBondContact O-CA 3.33Å; V388-T470 PolarHBondContact N-O 2.87Å; V388-T470 PolarHBondContact O-N 3.3Å
389A98.8Very high95.3Very high0 Ų016.7 Ų16.70%09%0.091CC..EExtended strand (participates in β ladder)trans-111.6120.3173.200000109L92 F96 V374 P467 D468 V469L92-A389 HydrophobicContact CB-CB 4.02Å; L92-A389 HydrophobicContact CD1-CB 4.16Å; L92-A389 HydrophobicContact CG-CB 4.5Å; F96-A389 HydrophobicContact CE2-CB 3.85Å; F96-A389 HydrophobicContact CZ-CB 3.98Å; V374-A389 PolarHBondContact N-O 3.3Å; V374-A389 PolarHBondContact O-N 2.67Å; A389-P467 HydrophobicContact CB-CB 4.1Å; A389-P467 HydrophobicContact CB-CG 4.46Å; A389-D468 CarbonylContact C-O 3.53Å; A389-D468 VanDerWaalsContact CA-O 3.32Å; A389-D468 WeakPolarHBondContact CA-O 3.46Å; A389-V469 HydrophobicContact CB-CG1 4.44Å; A389-V469 HydrophobicContact CB-CG2 3.89Å
390N98.8Very high95.6Very high2 Ų217.6 Ų17.61%0.0119%0.089CC..EExtended strand (participates in β ladder)trans-121.2133.6-179.8-170.839000112.2A372 C373 G392 S394 V409 H411 P467 D468A372-N390 WeakPolarHBondContact O-CA 3.43Å; C373-N390 WeakPolarHBondContact CB-OD1 3.3Å; N390-G392 PolarHBondContact ND2-O 3.45Å; N390-S394 PolarHBondContact ND2-O 3.24Å; N390-S394 VanDerWaalsContact ND2-O 3.14Å; N390-S394 PolarHBondContact OD1-O 3.37Å; N390-V409 PolarHBondContact ND2-O 2.92Å; N390-H411 PolarHBondContact ND2-ND1 2.89Å; N390-H411 PolarHBondContact O-CE1 3.38Å; N390-P467 CarbonylContact O-C 3.53Å; N390-P467 WeakPolarHBondContact O-CA 3.49Å; N390-D468 PolarHBondContact N-O 3.45Å; N390-D468 PolarHBondContact O-N 3.3Å
391A98.8Very high96.1Very high0 Ų019.5 Ų19.50%011%0.113CC..EExtended strand (participates in β ladder)trans-134.3115.4163.300000108.8F96 T371 A372 R443 P467F96-A391 HydrophobicContact CD1-CB 3.95Å; F96-A391 HydrophobicContact CE1-CB 3.78Å; T371-A391 CarbonylContact C-O 3.55Å; T371-A391 WeakPolarHBondContact CA-O 3.39Å; T371-A391 WeakPolarHBondContact CB-O 3.29Å; A372-A391 PolarHBondContact N-O 2.91Å; A372-A391 PolarHBondContact O-N 3.12Å; A391-R443 HydrophobicContact CB-CB 4.08Å; A391-P467 HydrophobicContact CB-CB 4.48Å
392G98.5Very high96.7Very high0 Ų015.3 Ų15.30%09%0.094CC..SBendtrans109.6-157.7-172.300000112.4N390 H411 R443N390-G392 PolarHBondContact ND2-O 3.45Å; G392-H411 PolarHBondContact N-ND1 3.22Å; G392-H411 PolarHBondContact O-N 3.44Å; G392-H411 PolarHBondContact O-ND1 2.84Å; G392-R443 VanDerWaalsContact CA-O 3.25Å; G392-R443 WeakPolarHBondContact CA-O 3.3Å; G392-R443 PolarHBondContact N-O 2.94Å
393D98.2Very high97.3Very high4 Ų416.2 Ų16.22%0.02110%0.099CC..SBendtrans-118.712.7-172.657.70.5000114.6T371 D410 K412 L441T371-D393 WeakPolarHBondContact CG2-OD1 3.29Å; D393-D410 HydrophobicContact CB-CB 3.94Å; D393-K412 HydrophobicContact CB-CD 4.27Å; D393-K412 IonicContact OD2-NZ 3.34Å; D393-K412 PolarHBondContact OD2-NZ 2.91Å; D393-L441 HydrophobicContact CB-CD2 4.29Å; D393-L441 WeakPolarHBondContact OD1-CD2 3.43Å; D393-L441 VanDerWaalsContact OD2-CD2 3.26Å; D393-L441 WeakPolarHBondContact OD2-CD2 3.33Å
394S98.6Very high97.8Very high0 Ų016.8 Ų16.80%010%0.104CC..  trans-62.3150.5150.6-75.40000110T371 N390 A485T371-S394 PolarHBondContact OG1-OG 3.09Å; N390-S394 PolarHBondContact ND2-O 3.24Å; N390-S394 VanDerWaalsContact ND2-O 3.14Å; N390-S394 PolarHBondContact OD1-O 3.37Å; S394-A485 WeakPolarHBondContact CA-O 3.31Å
395R98.8Very high98Very high41 Ų4118.8 Ų18.816%0.15512%0.117CC..EExtended strand (participates in β ladder)trans-134.4146.5-176.1-157.7-172.2-60.4153.37.8113V397 S408 D410 I484 A485 W490 S495R395-V397 HydrophobicContact CG-CG2 4.23Å; R395-S408 WeakPolarHBondContact CA-OG 3.25Å; R395-S408 VanDerWaalsContact CG-OG 3.3Å; R395-S408 WeakPolarHBondContact CG-OG 3.46Å; R395-D410 IonicContact CZ-OD1 2.93Å; R395-D410 IonicContact CZ-OD2 3.52Å; R395-D410 IonicContact NE-OD1 3.29Å; R395-D410 PolarHBondContact NE-OD1 2.91Å; R395-D410 IonicContact NE-OD2 3.69Å; R395-D410 IonicContact NH2-OD1 3.45Å; R395-D410 PolarHBondContact NH2-OD1 3.19Å; R395-D410 IonicContact NH2-OD2 2.71Å; R395-D410 PolarHBondContact NH2-OD2 2.84Å; R395-I484 WeakPolarHBondContact O-CA 3.29Å; R395-A485 PolarHBondContact N-O 2.89Å; R395-A485 PolarHBondContact O-N 2.6Å; R395-A485 VanDerWaalsContact O-N 3.08Å; R395-W490 HydrophobicContact CB-CD2 4.16Å; R395-W490 HydrophobicContact CB-CG 4.12Å; R395-W490 HydrophobicContact CB-CZ2 4.33Å; R395-W490 PolarHBondContact O-NE1 3.44Å; R395-S495 PolarHBondContact NH1-OG 3.4Å
396A98.9Very high98.2Very high0 Ų019.4 Ų19.40%013%0.125CC..EExtended strand (participates in β ladder)trans-116.7131169.100000111.9V388 L407 S408 L482 V483 I484V388-A396 HydrophobicContact CG1-CB 3.82Å; V388-A396 HydrophobicContact CG2-CB 4.22Å; A396-L407 PolarHBondContact O-N 2.9Å; A396-S408 PolarHBondContact N-OG 3.41Å; A396-L482 HydrophobicContact CB-CD1 4.32Å; A396-V483 CarbonylContact C-O 3.53Å; A396-V483 VanDerWaalsContact CA-O 3.25Å; A396-V483 WeakPolarHBondContact CA-O 3.3Å; A396-I484 HydrophobicContact CB-CG1 4.21Å; A396-I484 HydrophobicContact CB-CG2 4.45Å
397V98.9Very high98.3Very high1 Ų119.6 Ų19.61%0.00613%0.126CC..EExtended strand (participates in β ladder)trans-132.5126.7-173.8-176.10000110.2R395 A404 D406 V483 W490 V499R395-V397 HydrophobicContact CG-CG2 4.23Å; V397-A404 HydrophobicContact CG1-CB 3.77Å; V397-D406 WeakPolarHBondContact CG2-OD1 3.42Å; V397-V483 PolarHBondContact N-O 3.45Å; V397-V483 PolarHBondContact O-N 3.18Å; V397-W490 HydrophobicContact CB-CH2 4.12Å; V397-W490 HydrophobicContact CG2-CH2 3.55Å; V397-W490 HydrophobicContact CG2-CZ2 4.06Å; V397-W490 HydrophobicContact CG2-CZ3 3.95Å; V397-V499 HydrophobicContact CG1-CG2 4.03Å
398L98.8Very high98.3Very high0 Ų019.6 Ų19.60%013%0.128CC..EExtended strand (participates in β ladder)trans-96.2130.5176.6174.668.5000110.7V405 L407 I472 L474 D479 F583L398-V405 HydrophobicContact CB-CB 4.29Å; L398-V405 PolarHBondContact N-O 2.84Å; L398-V405 PolarHBondContact O-N 3.45Å; L398-L407 HydrophobicContact CB-CD1 3.87Å; L398-L407 HydrophobicContact CB-CD2 4.42Å; L398-L407 HydrophobicContact CB-CG 4.08Å; L398-I472 HydrophobicContact CD2-CD1 4.38Å; L398-L474 HydrophobicContact CD1-CD2 4.13Å; L398-L474 HydrophobicContact CD2-CD2 4.27Å; L398-D479 HydrophobicContact CD1-CB 4.19Å; L398-F583 HydrophobicContact CD1-CE2 3.74Å
399C98.6Very high98.3Very high0 Ų024.7 Ų24.70%016%0.159CC..EExtended strand (participates in β ladder)trans-82.5112.4165.21760000109.9D479 E480 F481 V499C399-D479 WeakPolarHBondContact O-CA 3.45Å; C399-E480 PolarHBondContact O-N 3.09Å; C399-F481 HydrophobicContact CB-CD1 3.88Å; C399-F481 HydrophobicContact CB-CD2 3.75Å; C399-F481 HydrophobicContact CB-CE1 3.61Å; C399-F481 HydrophobicContact CB-CE2 3.48Å; C399-F481 VanDerWaalsContact CB-CE2 3.48Å; C399-F481 HydrophobicContact CB-CG 3.94Å; C399-F481 HydrophobicContact CB-CZ 3.4Å; C399-F481 PolarHBondContact N-O 3.12Å; C399-V499 HydrophobicContact CB-CG1 3.96Å; C399-V499 HydrophobicContact CB-CG2 4.21Å
400R97.7Very high98.3Very high65 Ų6525.8 Ų25.825%0.24517%0.165CC..EExtended strand (participates in β ladder)trans-119.7104.2175.9178.9166.9-74.9-172.4-5.5109.8G402 A403 V405 D473 A478 D479R400-G402 PolarHBondContact O-N 3.17Å; R400-A403 PolarHBondContact N-O 2.84Å; R400-A403 PolarHBondContact O-N 3.04Å; R400-A403 VanDerWaalsContact O-N 3.13Å; R400-V405 HydrophobicContact CB-CG2 3.84Å; R400-D473 PolarHBondContact NH2-O 3.09Å; R400-A478 CarbonylContact C-O 3.56Å; R400-A478 WeakPolarHBondContact CA-O 3.41Å; R400-A478 HydrophobicContact CG-CB 4.27Å; R400-D479 WeakPolarHBondContact CB-OD1 3.37Å; R400-D479 VanDerWaalsContact CG-OD1 3.31Å; R400-D479 WeakPolarHBondContact CG-OD1 3.37Å; R400-D479 IonicContact CZ-OD1 3.44Å; R400-D479 IonicContact CZ-OD2 3.59Å; R400-D479 IonicContact NE-OD1 2.69Å; R400-D479 PolarHBondContact NE-OD1 2.91Å; R400-D479 IonicContact NE-OD2 3.63Å; R400-D479 IonicContact NH2-OD1 3.34Å; R400-D479 PolarHBondContact NH2-OD1 2.84Å; R400-D479 IonicContact NH2-OD2 2.72Å; R400-D479 PolarHBondContact NH2-OD2 3.45Å
401G95.6Very high98.2Very high67 Ų6726 Ų2669%0.69117%0.165SC*.THydrogen-bonded Turntrans6524179.300000114.4A478G401-A478 PolarHBondContact N-O 2.9Å
402G95.5Very high98.2Very high13 Ų1328.1 Ų28.113%0.13418%0.175CC..THydrogen-bonded Turntrans86.9-1.5-173.600000115.3R400 Q496 Q503R400-G402 PolarHBondContact O-N 3.17Å; G402-Q496 PolarHBondContact O-NE2 3.13Å; G402-Q503 VanDerWaalsContact CA-NE2 3.32Å
403A98.4Very high98.2Very high48 Ų4828.1 Ų28.140%0.39718%0.175SC..EExtended strand (participates in β ladder)trans-97142169.800000110.6R400R400-A403 PolarHBondContact N-O 2.84Å; R400-A403 PolarHBondContact O-N 3.04Å; R400-A403 VanDerWaalsContact O-N 3.13Å
404A98.7Very high98.1Very high22 Ų2232.9 Ų32.918%0.18220%0.197CC..EExtended strand (participates in β ladder)trans-69.7135.7166.400000110.9V397 Q496 V499V397-A404 HydrophobicContact CG1-CB 3.77Å; A404-Q496 HydrophobicContact CB-CB 4.32Å; A404-V499 HydrophobicContact CB-CB 4.29Å; A404-V499 HydrophobicContact CB-CG2 3.83Å
405V98.7Very high98Very high46 Ų4635.9 Ų35.928%0.27921%0.213SC..EExtended strand (participates in β ladder)trans-125.4102.3170-179.90000106.5L398 R400 L407L398-V405 HydrophobicContact CB-CB 4.29Å; L398-V405 PolarHBondContact N-O 2.84Å; L398-V405 PolarHBondContact O-N 3.45Å; R400-V405 HydrophobicContact CB-CG2 3.84Å; V405-L407 HydrophobicContact CG1-CD2 4.13Å; V405-L407 PolarHBondContact O-N 2.94Å
406D98.6Very high98Very high85 Ų8540.8 Ų40.846%0.45524%0.238SC..EExtended strand (participates in β ladder)trans-62.7125.9174.4-60.7-69.7000109.6V397 S495V397-D406 WeakPolarHBondContact CG2-OD1 3.42Å; D406-S495 WeakPolarHBondContact OD1-CB 3.41Å; D406-S495 PolarHBondContact OD1-OG 2.98Å
407L98.7Very high97.9Very high5 Ų547.3 Ų47.33%0.02627%0.273CS..  trans-102.9-6.2178.9-61.9-176.4000112.7L386 V388 A396 L398 V405 T470 I472 L482L386-L407 HydrophobicContact CD2-CD1 3.37Å; L386-L407 HydrophobicContact CG-CD1 4.12Å; V388-L407 HydrophobicContact CB-CB 4.09Å; V388-L407 HydrophobicContact CG1-CB 4.26Å; V388-L407 HydrophobicContact CG2-CB 3.81Å; V388-L407 HydrophobicContact CG2-CD1 3.76Å; V388-L407 HydrophobicContact CG2-CG 4.48Å; A396-L407 PolarHBondContact O-N 2.9Å; L398-L407 HydrophobicContact CB-CD1 3.87Å; L398-L407 HydrophobicContact CB-CD2 4.42Å; L398-L407 HydrophobicContact CB-CG 4.08Å; V405-L407 HydrophobicContact CG1-CD2 4.13Å; V405-L407 PolarHBondContact O-N 2.94Å; L407-T470 HydrophobicContact CB-CG2 4.47Å; L407-T470 HydrophobicContact CD2-CG2 4.23Å; L407-T470 WeakPolarHBondContact O-CB 3.45Å; L407-T470 PolarHBondContact O-OG1 3.07Å; L407-I472 HydrophobicContact CD2-CD1 4.38Å; L407-I472 HydrophobicContact CD2-CG2 4.18Å; L407-L482 HydrophobicContact CD1-CD1 3.98Å
408S98.6Very high97.8Very high11 Ų1147.6 Ų47.68%0.07727%0.274CS..  trans-139147.917657.20000109.5R395 A396R395-S408 WeakPolarHBondContact CA-OG 3.25Å; R395-S408 VanDerWaalsContact CG-OG 3.3Å; R395-S408 WeakPolarHBondContact CG-OG 3.46Å; A396-S408 PolarHBondContact N-OG 3.41Å
409V98Very high97.8Very high108 Ų10852 Ų5266%0.65529%0.293SS*.  trans-99.3141.4164.6-175.40000107.5N390 H411N390-V409 PolarHBondContact ND2-O 2.92Å; V409-H411 PolarHBondContact O-CE1 2.69Å; V409-H411 PolarHBondContact O-ND1 2.89Å
410D98.3Very high97.8Very high24 Ų2454.7 Ų54.713%0.12832%0.315CS..  trans-73.1137.7173.7-58.110.5000108.6D393 R395D393-D410 HydrophobicContact CB-CB 3.94Å; R395-D410 IonicContact CZ-OD1 2.93Å; R395-D410 IonicContact CZ-OD2 3.52Å; R395-D410 IonicContact NE-OD1 3.29Å; R395-D410 PolarHBondContact NE-OD1 2.91Å; R395-D410 IonicContact NE-OD2 3.69Å; R395-D410 IonicContact NH2-OD1 3.45Å; R395-D410 PolarHBondContact NH2-OD1 3.19Å; R395-D410 IonicContact NH2-OD2 2.71Å; R395-D410 PolarHBondContact NH2-OD2 2.84Å
411H98.4Very high97.8Very high5 Ų553 Ų532%0.02331%0.309CS..  trans-101.9102.4-177.6-54.589.1000111N390 G392 V409 S442 R443 D468N390-H411 PolarHBondContact ND2-ND1 2.89Å; N390-H411 PolarHBondContact O-CE1 3.38Å; G392-H411 PolarHBondContact N-ND1 3.22Å; G392-H411 PolarHBondContact O-N 3.44Å; G392-H411 PolarHBondContact O-ND1 2.84Å; V409-H411 PolarHBondContact O-CE1 2.69Å; V409-H411 PolarHBondContact O-ND1 2.89Å; H411-S442 VanDerWaalsContact C-OG 3.32Å; H411-S442 WeakPolarHBondContact CB-OG 3.33Å; H411-S442 PolarHBondContact O-OG 2.81Å; H411-R443 HydrophobicContact CB-CB 4.24Å; H411-R443 HydrophobicContact CB-CG 3.83Å; H411-R443 PolarHBondContact CD2-NE 3.27Å; H411-R443 PolarHBondContact CD2-NH2 3.17Å; H411-R443 VanDerWaalsContact NE2-CZ 3.32Å; H411-R443 PolarHBondContact NE2-NH1 3.07Å; H411-D468 IonicContact NE2-OD2 2.64Å
412K97.4Very high98Very high45 Ų4549.8 Ų49.820%0.19628%0.276CS..  trans-106.8142.9-179.1-57.4-65.2-175.71720110.6D393 E414 D415 E418D393-K412 HydrophobicContact CB-CD 4.27Å; D393-K412 IonicContact OD2-NZ 3.34Å; D393-K412 PolarHBondContact OD2-NZ 2.91Å; K412-E414 HydrophobicContact CB-CG 4.17Å; K412-E414 PolarHBondContact O-N 2.58Å; K412-E414 VanDerWaalsContact O-N 3.1Å; K412-D415 PolarHBondContact N-OD2 2.8Å; K412-D415 WeakPolarHBondContact O-CB 3.28Å; K412-D415 PolarHBondContact O-N 3.24Å; K412-E418 WeakPolarHBondContact O-CB 3.47Å
413P98.2Very high98.1Very high0 Ų053.3 Ų53.30%030%0.295CS..THydrogen-bonded Turntrans-56-26.5179.9-31.640.8000115.7K419 I422 V429 G433 V435P413-K419 WeakPolarHBondContact O-CB 3.3Å; P413-I422 HydrophobicContact CB-CD1 4.03Å; P413-V429 HydrophobicContact CB-CG1 3.76Å; P413-V429 HydrophobicContact CB-CG2 4.15Å; P413-V429 WeakPolarHBondContact O-CG2 3.06Å; P413-G433 VanDerWaalsContact CG-O 3.3Å; P413-G433 WeakPolarHBondContact CG-O 3.34Å; P413-V435 HydrophobicContact CB-CG2 3.89Å; P413-V435 HydrophobicContact CG-CG2 3.74Å
414E96.7Very high98.1Very high104 Ų10455 Ų5549%0.48631%0.308SS..THydrogen-bonded Turntrans-79.1-13.2178.157-95.2-134.500115.1K412 G433K412-E414 HydrophobicContact CB-CG 4.17Å; K412-E414 PolarHBondContact O-N 2.58Å; K412-E414 VanDerWaalsContact O-N 3.1Å; E414-G433 VanDerWaalsContact OE2-CA 3.25Å; E414-G433 WeakPolarHBondContact OE2-CA 3.27Å
415D97.1Very high98Very high64 Ų6454 Ų5434%0.34230%0.3SS..SBendtrans-64.7139.9175.8-63.3-40.3000110.5K412 D417 E418 K419K412-D415 PolarHBondContact N-OD2 2.8Å; K412-D415 WeakPolarHBondContact O-CB 3.28Å; K412-D415 PolarHBondContact O-N 3.24Å; D415-D417 PolarHBondContact O-N 2.78Å; D415-E418 HydrophobicContact CB-CB 4.11Å; D415-E418 HydrophobicContact CB-CG 3.9Å; D415-E418 PolarHBondContact O-N 3.32Å; D415-E418 VanDerWaalsContact O-N 3.12Å; D415-K419 VanDerWaalsContact O-CB 3.22Å; D415-K419 WeakPolarHBondContact O-CB 3.32Å; D415-K419 PolarHBondContact O-N 3.17Å
416E97.4Very high98Very high144 Ų14454.4 Ų54.467%0.67331%0.314SS*.Hα-helixtrans-58.6-47.3-166.8-170.663.4-157.100113.2A420E416-A420 VanDerWaalsContact O-CB 3.24Å; E416-A420 WeakPolarHBondContact O-CB 3.46Å; E416-A420 PolarHBondContact O-N 2.75Å
417D97Very high97.9Very high137 Ų13750.6 Ų50.673%0.73330%0.295SS*.Hα-helixtrans-67-37.2178.4-68.9-45.3000112.4D415 R421D415-D417 PolarHBondContact O-N 2.78Å; D417-R421 PolarHBondContact O-N 3.38Å; D417-R421 VanDerWaalsContact O-N 3.08Å
418E98.4Very high97.8Very high7 Ų754.4 Ų54.43%0.03332%0.318CS..Hα-helixtrans-69.7-47.6-180-61.2-63.3110.700110.7K412 D415 A420 R421 I422 S442 R443K412-E418 WeakPolarHBondContact O-CB 3.47Å; D415-E418 HydrophobicContact CB-CB 4.11Å; D415-E418 HydrophobicContact CB-CG 3.9Å; D415-E418 PolarHBondContact O-N 3.32Å; D415-E418 VanDerWaalsContact O-N 3.12Å; E418-A420 VanDerWaalsContact C-N 3.34Å; E418-A420 PolarHBondContact O-N 2.87Å; E418-R421 WeakPolarHBondContact O-CB 3.42Å; E418-R421 PolarHBondContact O-N 3.13Å; E418-R421 IonicContact OE1-CZ 3.23Å; E418-R421 IonicContact OE1-NH1 2.72Å; E418-R421 PolarHBondContact OE1-NH1 3.43Å; E418-R421 IonicContact OE2-CZ 3.87Å; E418-R421 VanDerWaalsContact OE2-CZ 3.28Å; E418-R421 IonicContact OE2-NH1 3.1Å; E418-R421 PolarHBondContact OE2-NH1 2.87Å; E418-R421 IonicContact OE2-NH2 3.04Å; E418-R421 PolarHBondContact OE2-NH2 3.44Å; E418-I422 WeakPolarHBondContact O-CD1 3.12Å; E418-I422 VanDerWaalsContact O-CG1 3.27Å; E418-I422 WeakPolarHBondContact O-CG1 3.25Å; E418-I422 PolarHBondContact O-N 3.36Å; E418-S442 WeakPolarHBondContact OE2-CB 3.43Å; E418-S442 PolarHBondContact OE2-OG 3.12Å; E418-R443 IonicContact OE1-CZ 2.69Å; E418-R443 VanDerWaalsContact OE1-CZ 3.25Å; E418-R443 IonicContact OE1-NE 2.91Å; E418-R443 PolarHBondContact OE1-NE 2.94Å; E418-R443 IonicContact OE1-NH2 2.91Å; E418-R443 PolarHBondContact OE1-NH2 3.05Å; E418-R443 WeakPolarHBondContact OE2-CG 3.18Å; E418-R443 IonicContact OE2-NE 2.84Å; E418-R443 PolarHBondContact OE2-NE 2.84Å; E418-R443 VanDerWaalsContact OE2-NE 3.12Å
419K98.2Very high97.8Very high92 Ų9255.4 Ų55.440%0.432%0.324SS..Hα-helixtrans-59.9-42.8174.4-173179177.3-172.50111.7P413 D415 I422 V423 V429P413-K419 WeakPolarHBondContact O-CB 3.3Å; D415-K419 VanDerWaalsContact O-CB 3.22Å; D415-K419 WeakPolarHBondContact O-CB 3.32Å; D415-K419 PolarHBondContact O-N 3.17Å; K419-I422 PolarHBondContact O-N 2.65Å; K419-V423 WeakPolarHBondContact O-CG2 3.26Å; K419-V423 PolarHBondContact O-N 3.1Å; K419-V429 HydrophobicContact CG-CB 4.42Å; K419-V429 HydrophobicContact CG-CG2 4.1Å
420A98.3Very high97.7Very high56 Ų5652.4 Ų52.446%0.46331%0.305SS..Hα-helixtrans-60.2-44.6175.900000111.6E416 E418 A424E416-A420 VanDerWaalsContact O-CB 3.24Å; E416-A420 WeakPolarHBondContact O-CB 3.46Å; E416-A420 PolarHBondContact O-N 2.75Å; E418-A420 VanDerWaalsContact C-N 3.34Å; E418-A420 PolarHBondContact O-N 2.87Å; A420-A424 VanDerWaalsContact O-CB 3.3Å; A420-A424 WeakPolarHBondContact O-CB 3.38Å; A420-A424 PolarHBondContact O-N 2.89Å
421R98.4Very high97.5Very high30 Ų3063.6 Ų63.611%0.11335%0.346CS..Hα-helixtrans-61.5-48.5172.9-176-170.164-107.1-1.9111.7D417 E418 V423 A424 A425 S442 T459 Q461D417-R421 PolarHBondContact O-N 3.38Å; D417-R421 VanDerWaalsContact O-N 3.08Å; E418-R421 WeakPolarHBondContact O-CB 3.42Å; E418-R421 PolarHBondContact O-N 3.13Å; E418-R421 IonicContact OE1-CZ 3.23Å; E418-R421 IonicContact OE1-NH1 2.72Å; E418-R421 PolarHBondContact OE1-NH1 3.43Å; E418-R421 IonicContact OE2-CZ 3.87Å; E418-R421 VanDerWaalsContact OE2-CZ 3.28Å; E418-R421 IonicContact OE2-NH1 3.1Å; E418-R421 PolarHBondContact OE2-NH1 2.87Å; E418-R421 IonicContact OE2-NH2 3.04Å; E418-R421 PolarHBondContact OE2-NH2 3.44Å; R421-V423 VanDerWaalsContact C-N 3.32Å; R421-V423 PolarHBondContact O-N 2.82Å; R421-A424 PolarHBondContact O-N 3.37Å; R421-A425 WeakPolarHBondContact O-CB 3.41Å; R421-A425 PolarHBondContact O-N 2.73Å; R421-S442 PolarHBondContact NH2-O 3.4Å; R421-T459 VanDerWaalsContact CD-O 3.29Å; R421-T459 WeakPolarHBondContact CD-O 3.42Å; R421-Q461 VanDerWaalsContact CD-O 3.29Å; R421-Q461 WeakPolarHBondContact CD-O 3.5Å; R421-Q461 PolarHBondContact NE-O 2.67Å
422I98.5Very high97.2Very high0 Ų068.3 Ų68.30%037%0.372CS..Hα-helixtrans-57.2-46-178.9-70.5155.2000111P413 E418 K419 A425 G426 G427 V429 V435 M462P413-I422 HydrophobicContact CB-CD1 4.03Å; E418-I422 WeakPolarHBondContact O-CD1 3.12Å; E418-I422 VanDerWaalsContact O-CG1 3.27Å; E418-I422 WeakPolarHBondContact O-CG1 3.25Å; E418-I422 PolarHBondContact O-N 3.36Å; K419-I422 PolarHBondContact O-N 2.65Å; I422-A425 PolarHBondContact O-N 3.35Å; I422-G426 PolarHBondContact O-N 2.83Å; I422-G427 WeakPolarHBondContact O-CA 3.37Å; I422-G427 PolarHBondContact O-N 3.12Å; I422-V429 HydrophobicContact CB-CG2 4.14Å; I422-V429 HydrophobicContact CD1-CG2 3.79Å; I422-V429 HydrophobicContact CG2-CG2 3.75Å; I422-V435 HydrophobicContact CD1-CG2 3.72Å; I422-V435 HydrophobicContact CG1-CG2 4.28Å; I422-V435 HydrophobicContact CG2-CG1 4.06Å; I422-M462 VanDerWaalsContact CG1-O 3.26Å; I422-M462 WeakPolarHBondContact CG1-O 3.36Å
423V98Very high97.1Very high87 Ų8766.4 Ų66.453%0.52736%0.364SS..Hα-helixtrans-67.6-41.6177.7173.40000111.6K419 R421 A425 G426K419-V423 WeakPolarHBondContact O-CG2 3.26Å; K419-V423 PolarHBondContact O-N 3.1Å; R421-V423 VanDerWaalsContact C-N 3.32Å; R421-V423 PolarHBondContact O-N 2.82Å; V423-A425 PolarHBondContact O-N 2.86Å; V423-G426 PolarHBondContact O-N 2.84Å
424A97.8Very high97Very high82 Ų8268.9 Ų68.968%0.67837%0.374SS*.Hα-helixtrans-62.3-32.317500000112.8A420 R421 G426A420-A424 VanDerWaalsContact O-CB 3.3Å; A420-A424 WeakPolarHBondContact O-CB 3.38Å; A420-A424 PolarHBondContact O-N 2.89Å; R421-A424 PolarHBondContact O-N 3.37Å; A424-G426 PolarHBondContact O-N 2.81Å
425A97.9Very high97.1Very high2 Ų263.9 Ų63.92%0.01735%0.35CS..THydrogen-bonded Turntrans-78.22.317400000114.3R421 I422 V423 T453 I456 D460 M462R421-A425 WeakPolarHBondContact O-CB 3.41Å; R421-A425 PolarHBondContact O-N 2.73Å; I422-A425 PolarHBondContact O-N 3.35Å; V423-A425 PolarHBondContact O-N 2.86Å; A425-T453 WeakPolarHBondContact O-CG2 3.49Å; A425-T453 PolarHBondContact O-OG1 2.75Å; A425-I456 HydrophobicContact CB-CD1 4.39Å; A425-D460 WeakPolarHBondContact CB-O 3.22Å; A425-M462 HydrophobicContact CB-CB 4.38Å; A425-M462 HydrophobicContact CB-CG 3.58Å
426G97.1Very high97Very high55 Ų5564.6 Ų64.657%0.56735%0.354SS*.THydrogen-bonded Turntrans83.211.7179.100000115I422 V423 A424I422-G426 PolarHBondContact O-N 2.83Å; V423-G426 PolarHBondContact O-N 2.84Å; A424-G426 PolarHBondContact O-N 2.81Å
427G97Very high96.8Very high5 Ų559.8 Ų59.85%0.05234%0.343CS..  trans-90.7177.8173.300000113.3I422 N436 M462I422-G427 WeakPolarHBondContact O-CA 3.37Å; I422-G427 PolarHBondContact O-N 3.12Å; G427-N436 VanDerWaalsContact CA-OD1 3.28Å; G427-N436 WeakPolarHBondContact CA-OD1 3.23Å; G427-M462 VanDerWaalsContact CA-SD 3.58Å
428T97.7Very high96.6Very high84 Ų8454.9 Ų54.952%0.51533%0.325SS..  trans-129.2158.1173.158.80000110.6V435 N436T428-V435 CarbonylContact O-C 3.53Å; T428-V435 WeakPolarHBondContact O-CA 3.42Å; T428-N436 PolarHBondContact N-OD1 2.92Å; T428-N436 PolarHBondContact O-N 2.91Å; T428-N436 PolarHBondContact OG1-OD1 3.44Å
429V98Very high96.4Very high33 Ų3355.4 Ų55.420%0.233%0.328CS..BIsolated β-bridgetrans-118.5121.1172.2-178.90000108P413 K419 I422 R434P413-V429 HydrophobicContact CB-CG1 3.76Å; P413-V429 HydrophobicContact CB-CG2 4.15Å; P413-V429 WeakPolarHBondContact O-CG2 3.06Å; K419-V429 HydrophobicContact CG-CB 4.42Å; K419-V429 HydrophobicContact CG-CG2 4.1Å; I422-V429 HydrophobicContact CB-CG2 4.14Å; I422-V429 HydrophobicContact CD1-CG2 3.79Å; I422-V429 HydrophobicContact CG2-CG2 3.75Å; V429-R434 WeakPolarHBondContact CA-O 3.27Å
430T96.3Very high96.2Very high44 Ų4454 Ų5427%0.2733%0.325SS..  trans-74164.7177.959.10000111.7D432 G433 R434T430-D432 WeakPolarHBondContact CB-OD1 3.23Å; T430-D432 PolarHBondContact O-N 2.82Å; T430-D432 VanDerWaalsContact O-N 3.11Å; T430-D432 PolarHBondContact OG1-OD1 2.89Å; T430-G433 PolarHBondContact O-N 2.89Å; T430-R434 PolarHBondContact N-O 2.74Å; T430-R434 VanDerWaalsContact OG1-CB 3.32Å; T430-R434 WeakPolarHBondContact OG1-CB 3.21Å; T430-R434 PolarHBondContact OG1-N 2.97Å; T430-R434 VanDerWaalsContact OG1-N 3.09Å; T430-R434 PolarHBondContact OG1-O 3.39Å
431R93.9Very high96.1Very high259 Ų25951.7 Ų51.798%0.97731%0.305SS*.THydrogen-bonded Turntrans-64.5-14.3179.9-149.9-171.280.9175.45.3114.2
432D92.2Very high96.1Very high105 Ų10550.3 Ų50.356%0.56130%0.3SS*.THydrogen-bonded Turntrans-101.72017470.9-52.3000113.2T430 R434T430-D432 WeakPolarHBondContact CB-OD1 3.23Å; T430-D432 PolarHBondContact O-N 2.82Å; T430-D432 VanDerWaalsContact O-N 3.11Å; T430-D432 PolarHBondContact OG1-OD1 2.89Å; D432-R434 WeakPolarHBondContact OD2-CD 3.47Å; D432-R434 IonicContact OD2-NE 2.83Å; D432-R434 PolarHBondContact OD2-NE 3.48Å
433G94.5Very high96.1Very high4 Ų451.4 Ų51.44%0.04130%0.304CS..SBendtrans75.334.4171.600000114.4P413 E414 T430 N440P413-G433 VanDerWaalsContact CG-O 3.3Å; P413-G433 WeakPolarHBondContact CG-O 3.34Å; E414-G433 VanDerWaalsContact OE2-CA 3.25Å; E414-G433 WeakPolarHBondContact OE2-CA 3.27Å; T430-G433 PolarHBondContact O-N 2.89Å; G433-N440 WeakPolarHBondContact O-CA 3.28Å
434R97.1Very high96.1Very high52 Ų5247.3 Ų47.320%0.19628%0.279CS..  trans-116.4130.6-179.6-57-176.3175.6-72.4-24.9114V429 T430 D432 N436 G437 G438 L439 N440V429-R434 WeakPolarHBondContact CA-O 3.27Å; T430-R434 PolarHBondContact N-O 2.74Å; T430-R434 VanDerWaalsContact OG1-CB 3.32Å; T430-R434 WeakPolarHBondContact OG1-CB 3.21Å; T430-R434 PolarHBondContact OG1-N 2.97Å; T430-R434 VanDerWaalsContact OG1-N 3.09Å; T430-R434 PolarHBondContact OG1-O 3.39Å; D432-R434 WeakPolarHBondContact OD2-CD 3.47Å; D432-R434 IonicContact OD2-NE 2.83Å; D432-R434 PolarHBondContact OD2-NE 3.48Å; R434-N436 PolarHBondContact O-N 2.97Å; R434-G437 PolarHBondContact O-N 3.46Å; R434-G438 PolarHBondContact NH1-O 3.38Å; R434-L439 CarbonylContact C-O 3.43Å; R434-L439 VanDerWaalsContact CA-O 3.25Å; R434-L439 WeakPolarHBondContact CA-O 3.09Å; R434-N440 HydrophobicContact CG-CB 4.27Å; R434-N440 PolarHBondContact NH1-OD1 3.42Å; R434-N440 PolarHBondContact NH2-OD1 2.87Å
435V97.5Very high96.2Very high0 Ų043.4 Ų43.40%025%0.246CC..BIsolated β-bridgetrans-66.9117.7170.6-174.20000109.2P413 I422 T428 G437 G438 L439 L441 Y450 M462 I463P413-V435 HydrophobicContact CB-CG2 3.89Å; P413-V435 HydrophobicContact CG-CG2 3.74Å; I422-V435 HydrophobicContact CD1-CG2 3.72Å; I422-V435 HydrophobicContact CG1-CG2 4.28Å; I422-V435 HydrophobicContact CG2-CG1 4.06Å; T428-V435 CarbonylContact O-C 3.53Å; T428-V435 WeakPolarHBondContact O-CA 3.42Å; V435-G437 PolarHBondContact O-N 3.42Å; V435-G438 PolarHBondContact O-N 3.09Å; V435-L439 PolarHBondContact N-O 2.91Å; V435-L441 WeakPolarHBondContact CG2-O 3.18Å; V435-Y450 HydrophobicContact CB-CE1 4.34Å; V435-Y450 HydrophobicContact CG1-CD1 3.9Å; V435-Y450 HydrophobicContact CG1-CE1 4.03Å; V435-M462 HydrophobicContact CG1-CB 4.12Å; V435-I463 HydrophobicContact CB-CD1 4.24Å; V435-I463 HydrophobicContact CG1-CD1 4.37Å; V435-I463 HydrophobicContact CG2-CD1 3.78Å
436N96.2Very high96.2Very high78 Ų7843.3 Ų43.342%0.41725%0.246SC..THydrogen-bonded Turntrans50.926.3-175.3-58.5-30.9000114.1G427 T428 R434 G438 M462G427-N436 VanDerWaalsContact CA-OD1 3.28Å; G427-N436 WeakPolarHBondContact CA-OD1 3.23Å; T428-N436 PolarHBondContact N-OD1 2.92Å; T428-N436 PolarHBondContact O-N 2.91Å; T428-N436 PolarHBondContact OG1-OD1 3.44Å; R434-N436 PolarHBondContact O-N 2.97Å; N436-G438 PolarHBondContact O-N 3.3Å; N436-M462 PolarHBondContact ND2-SD 3.06Å
437G93.3Very high96.2Very high43 Ų4340.8 Ų40.844%0.44322%0.219SC..THydrogen-bonded Turntrans74.73.7-175.800000115.6R434 V435R434-G437 PolarHBondContact O-N 3.46Å; V435-G437 PolarHBondContact O-N 3.42Å
438G92.4Very high96.1Very high35 Ų3541.3 Ų41.336%0.36122%0.221SC..THydrogen-bonded Turntrans-99.3-83.7-179.900000112.9R434 V435 N436R434-G438 PolarHBondContact NH1-O 3.38Å; V435-G438 PolarHBondContact O-N 3.09Å; N436-G438 PolarHBondContact O-N 3.3Å
439L93.2Very high96Very high18 Ų1839.3 Ų39.39%0.09421%0.21CC..BIsolated β-bridgetrans-86.5136.4-169.8-169.162.3000112.3R434 V435 L441 D447 Y450 I463R434-L439 CarbonylContact C-O 3.43Å; R434-L439 VanDerWaalsContact CA-O 3.25Å; R434-L439 WeakPolarHBondContact CA-O 3.09Å; V435-L439 PolarHBondContact N-O 2.91Å; L439-L441 VanDerWaalsContact C-N 3.35Å; L439-L441 HydrophobicContact CD1-CD1 4.41Å; L439-L441 HydrophobicContact CD2-CB 4.16Å; L439-L441 HydrophobicContact CG-CB 4.04Å; L439-D447 HydrophobicContact CD2-CB 4.45Å; L439-Y450 HydrophobicContact CB-CE2 4.31Å; L439-Y450 PolarHBondContact N-OH 3.3Å; L439-I463 HydrophobicContact CD2-CD1 3.89Å; L439-I463 HydrophobicContact CD2-CG1 4.03Å
440N94.4Very high95.9Very high62 Ų6239.5 Ų39.533%0.33221%0.207SC..SBendtrans-97.327.1177.158.4-89.2000113.8G433 R434G433-N440 WeakPolarHBondContact O-CA 3.28Å; R434-N440 HydrophobicContact CG-CB 4.27Å; R434-N440 PolarHBondContact NH1-OD1 3.42Å; R434-N440 PolarHBondContact NH2-OD1 2.87Å
441L96.9Very high96Very high8 Ų838.2 Ų38.24%0.04220%0.198CC..  trans-122.2149.1172.6-65.5171.2000107.3H61 T371 D393 V435 L439 A444 I463H61-L441 VanDerWaalsContact CE1-CD1 3.49Å; H61-L441 WeakPolarHBondContact CE1-CD1 3.49Å; T371-L441 HydrophobicContact CG2-CD1 3.97Å; T371-L441 HydrophobicContact CG2-CD2 4.04Å; D393-L441 HydrophobicContact CB-CD2 4.29Å; D393-L441 WeakPolarHBondContact OD1-CD2 3.43Å; D393-L441 VanDerWaalsContact OD2-CD2 3.26Å; D393-L441 WeakPolarHBondContact OD2-CD2 3.33Å; V435-L441 WeakPolarHBondContact CG2-O 3.18Å; L439-L441 VanDerWaalsContact C-N 3.35Å; L439-L441 HydrophobicContact CD1-CD1 4.41Å; L439-L441 HydrophobicContact CD2-CB 4.16Å; L439-L441 HydrophobicContact CG-CB 4.04Å; L441-A444 HydrophobicContact CD1-CB 4.49Å; L441-I463 WeakPolarHBondContact O-CD1 3.49Å
442S98.3Very high96Very high0 Ų032 Ų320%018%0.18CC..SBendtrans-103.3-19.9170.5650000112.5H411 E418 R421 I463 T464H411-S442 VanDerWaalsContact C-OG 3.32Å; H411-S442 WeakPolarHBondContact CB-OG 3.33Å; H411-S442 PolarHBondContact O-OG 2.81Å; E418-S442 WeakPolarHBondContact OE2-CB 3.43Å; E418-S442 PolarHBondContact OE2-OG 3.12Å; R421-S442 PolarHBondContact NH2-O 3.4Å; S442-I463 WeakPolarHBondContact O-CA 3.43Å; S442-T464 PolarHBondContact O-N 3.11Å
443R98.7Very high96.1Very high24 Ų2428.7 Ų28.79%0.09116%0.164CC..BIsolated β-bridgetrans-134.2135.5178.3-49.4-161.6-173.4173.917.1111.4A391 G392 H411 E418 T464 S466 D468A391-R443 HydrophobicContact CB-CB 4.08Å; G392-R443 VanDerWaalsContact CA-O 3.25Å; G392-R443 WeakPolarHBondContact CA-O 3.3Å; G392-R443 PolarHBondContact N-O 2.94Å; H411-R443 HydrophobicContact CB-CB 4.24Å; H411-R443 HydrophobicContact CB-CG 3.83Å; H411-R443 PolarHBondContact CD2-NE 3.27Å; H411-R443 PolarHBondContact CD2-NH2 3.17Å; H411-R443 VanDerWaalsContact NE2-CZ 3.32Å; H411-R443 PolarHBondContact NE2-NH1 3.07Å; E418-R443 IonicContact OE1-CZ 2.69Å; E418-R443 VanDerWaalsContact OE1-CZ 3.25Å; E418-R443 IonicContact OE1-NE 2.91Å; E418-R443 PolarHBondContact OE1-NE 2.94Å; E418-R443 IonicContact OE1-NH2 2.91Å; E418-R443 PolarHBondContact OE1-NH2 3.05Å; E418-R443 WeakPolarHBondContact OE2-CG 3.18Å; E418-R443 IonicContact OE2-NE 2.84Å; E418-R443 PolarHBondContact OE2-NE 2.84Å; E418-R443 VanDerWaalsContact OE2-NE 3.12Å; R443-T464 CarbonylContact C-O 3.52Å; R443-T464 WeakPolarHBondContact CA-O 3.32Å; R443-T464 HydrophobicContact CB-CG2 4.32Å; R443-T464 VanDerWaalsContact CB-O 3.32Å; R443-T464 WeakPolarHBondContact CB-O 3.21Å; R443-T464 HydrophobicContact CG-CG2 3.69Å; R443-S466 VanDerWaalsContact CD-O 3.3Å; R443-S466 WeakPolarHBondContact CD-O 3.39Å; R443-S466 PolarHBondContact NH1-O 2.81Å; R443-D468 IonicContact CZ-OD1 2.84Å; R443-D468 IonicContact NH1-OD1 3.76Å; R443-D468 PolarHBondContact NH1-OD1 2.97Å; R443-D468 IonicContact NH2-OD1 3.24Å; R443-D468 PolarHBondContact NH2-OD1 2.87Å; R443-D468 IonicContact NH2-OD2 2.72Å
444A98.6Very high96.2Very high0 Ų033.3 Ų33.30%019%0.193CC..  trans-166.4156.3179.900000111.6T370 L441 D447 K451 I463 T464 P465T370-A444 WeakPolarHBondContact O-CA 3.38Å; T370-A444 WeakPolarHBondContact O-CB 3.35Å; L441-A444 HydrophobicContact CD1-CB 4.49Å; A444-D447 WeakPolarHBondContact CB-OD2 3.29Å; A444-K451 PolarHBondContact O-NZ 2.9Å; A444-I463 HydrophobicContact CB-CG2 3.95Å; A444-T464 PolarHBondContact N-O 3.4Å; A444-P465 WeakPolarHBondContact O-CA 3.21Å
445L98.7Very high96Very high0 Ų039.1 Ų39.10%023%0.228CC..EExtended strand (participates in β ladder)trans-84.8145161.3-60.2173.6000108.9M74 F96 F99 D100 L103 G369 T370 A372 P465M74-L445 HydrophobicContact CE-CD1 3.42Å; M74-L445 VanDerWaalsContact CE-CD1 3.42Å; F96-L445 HydrophobicContact CB-CD2 4.4Å; F96-L445 HydrophobicContact CD1-CD2 4.24Å; F99-L445 HydrophobicContact CD1-CD1 4.48Å; D100-L445 HydrophobicContact CB-CD2 3.81Å; D100-L445 WeakPolarHBondContact OD1-CA 3.41Å; L103-L445 HydrophobicContact CD1-CB 4.44Å; G369-L445 CarbonylContact C-O 3.56Å; G369-L445 WeakPolarHBondContact CA-O 3.3Å; T370-L445 HydrophobicContact CG2-CB 4.04Å; T370-L445 PolarHBondContact N-O 3.33Å; T370-L445 PolarHBondContact O-N 2.89Å; A372-L445 HydrophobicContact CB-CD1 3.77Å; A372-L445 HydrophobicContact CB-CG 4.39Å; L445-P465 HydrophobicContact CD2-CB 3.75Å
446G97.9Very high95.9Very high0 Ų041.4 Ų41.40%024%0.24CC..EExtended strand (participates in β ladder)trans85.4-141.6-170.900000111.8D100 G365 H448 K451D100-G446 PolarHBondContact OD1-N 2.98Å; G365-G446 CarbonylContact O-C 3.42Å; G446-H448 PolarHBondContact O-N 2.8Å; G446-H448 PolarHBondContact O-ND1 2.99Å; G446-K451 WeakPolarHBondContact O-CD 3.07Å; G446-K451 WeakPolarHBondContact O-CE 3.33Å; G446-K451 PolarHBondContact O-NZ 3.24Å
447D97.5Very high95.9Very high3 Ų341 Ų412%0.01624%0.241CC..  trans50.435.3177.6-62.2-52.7000114.7H61 G365 I366 S368 L439 A444 S449 Y450 I463H61-D447 IonicContact CD2-OD1 3.23Å; H61-D447 IonicContact CE1-OD1 3.86Å; H61-D447 IonicContact CE1-OD2 3.89Å; H61-D447 PolarHBondContact CE1-OD2 2.83Å; H61-D447 IonicContact NE2-OD1 3.98Å; H61-D447 PolarHBondContact NE2-OD1 2.91Å; H61-D447 IonicContact NE2-OD2 3.55Å; H61-D447 PolarHBondContact NE2-OD2 3.36Å; G365-D447 PolarHBondContact O-N 3.26Å; I366-D447 CarbonylContact O-C 3.6Å; S368-D447 PolarHBondContact O-N 3.01Å; L439-D447 HydrophobicContact CD2-CB 4.45Å; A444-D447 WeakPolarHBondContact CB-OD2 3.29Å; D447-S449 PolarHBondContact O-N 3.01Å; D447-Y450 HydrophobicContact CB-CD2 4.29Å; D447-Y450 PolarHBondContact O-N 3.12Å; D447-I463 HydrophobicContact CB-CG2 4.2Å
448H95.4Very high96Very high16 Ų1641.3 Ų41.37%0.07423%0.232CC..THydrogen-bonded Turntrans-66.2-7.4-173.1-73.385.6000114.3D100 V104 G365 I366 G446 Y450 K451 Q452D100-H448 PolarHBondContact O-CE1 3.41Å; D100-H448 PolarHBondContact O-NE2 2.98Å; D100-H448 IonicContact OD1-CE1 2.65Å; D100-H448 PolarHBondContact OD1-CE1 3.06Å; D100-H448 IonicContact OD1-NE2 3.36Å; D100-H448 IonicContact OD2-CE1 3.8Å; D100-H448 IonicContact OD2-NE2 3.62Å; V104-H448 HydrophobicContact CG1-CB 3.84Å; V104-H448 WeakPolarHBondContact CG1-CD2 3.39Å; G365-H448 PolarHBondContact O-N 3.38Å; G365-H448 PolarHBondContact O-ND1 3Å; I366-H448 HydrophobicContact CG1-CB 4.06Å; I366-H448 PolarHBondContact O-N 3.07Å; G446-H448 PolarHBondContact O-N 2.8Å; G446-H448 PolarHBondContact O-ND1 2.99Å; H448-Y450 VanDerWaalsContact C-N 3.3Å; H448-K451 PolarHBondContact O-N 2.78Å; H448-Q452 WeakPolarHBondContact O-CG 3.16Å; H448-Q452 PolarHBondContact O-NE2 2.96Å
449S95.1Very high96.2Very high42 Ų4242 Ų4229%0.29423%0.23SC..THydrogen-bonded Turntrans-61.9-33.1164.151.30000113I366 D447I366-S449 VanDerWaalsContact O-CB 3.3Å; I366-S449 WeakPolarHBondContact O-CB 3.4Å; I366-S449 PolarHBondContact O-N 2.88Å; I366-S449 PolarHBondContact O-OG 3.24Å; D447-S449 PolarHBondContact O-N 3.01Å
450Y96.7Very high96.4Very high37 Ų3745 Ų4515%0.14525%0.245CC..SBendtrans-93-3.7178.5-64.2-96.1000114.1V435 L439 D447 H448 M462 I463V435-Y450 HydrophobicContact CB-CE1 4.34Å; V435-Y450 HydrophobicContact CG1-CD1 3.9Å; V435-Y450 HydrophobicContact CG1-CE1 4.03Å; L439-Y450 HydrophobicContact CB-CE2 4.31Å; L439-Y450 PolarHBondContact N-OH 3.3Å; D447-Y450 HydrophobicContact CB-CD2 4.29Å; D447-Y450 PolarHBondContact O-N 3.12Å; H448-Y450 VanDerWaalsContact C-N 3.3Å; Y450-M462 WeakPolarHBondContact O-CE 3.28Å; Y450-I463 VanDerWaalsContact CB-CG1 3.43Å; Y450-I463 HydrophobicContact CD1-CG1 4.07Å; Y450-I463 HydrophobicContact CD2-CG1 4.23Å; Y450-I463 HydrophobicContact CG-CG1 3.67Å
451K96.6Very high96.6Very high17 Ų1742.3 Ų42.37%0.07423%0.231CC..SBendtrans-102.725-176.9-65.6172.3-179.4176.80113.3D100 A444 G446 H448 L458 Q461 I463D100-K451 IonicContact OD1-NZ 3.41Å; D100-K451 PolarHBondContact OD1-NZ 2.94Å; D100-K451 IonicContact OD2-NZ 3.17Å; D100-K451 PolarHBondContact OD2-NZ 3.5Å; A444-K451 PolarHBondContact O-NZ 2.9Å; G446-K451 WeakPolarHBondContact O-CD 3.07Å; G446-K451 WeakPolarHBondContact O-CE 3.33Å; G446-K451 PolarHBondContact O-NZ 3.24Å; H448-K451 PolarHBondContact O-N 2.78Å; K451-L458 HydrophobicContact CB-CD2 4.39Å; K451-L458 HydrophobicContact CD-CD2 4.48Å; K451-Q461 HydrophobicContact CB-CG 4.27Å; K451-Q461 HydrophobicContact CG-CB 4.32Å; K451-Q461 PolarHBondContact O-OE1 2.92Å; K451-I463 VanDerWaalsContact CE-O 3.29Å; K451-I463 WeakPolarHBondContact CE-O 3.33Å; K451-I463 WeakPolarHBondContact CG-O 3.36Å
452Q94.4Very high96.6Very high129 Ų12942.9 Ų42.960%0.60323%0.234SC*.  trans-105.32.8-169-51.2-165.91.900114.7H448 P454H448-Q452 WeakPolarHBondContact O-CG 3.16Å; H448-Q452 PolarHBondContact O-NE2 2.96Å; Q452-P454 WeakPolarHBondContact O-CD 3.49Å
453T95.6Very high96.6Very high35 Ų3542.9 Ų42.922%0.21523%0.234CC..  trans-66.2117.8-177.4-58.80000109.9A425 I456 Q461A425-T453 WeakPolarHBondContact O-CG2 3.49Å; A425-T453 PolarHBondContact O-OG1 2.75Å; T453-I456 HydrophobicContact CG2-CD1 3.46Å; T453-I456 VanDerWaalsContact CG2-CD1 3.46Å; T453-I456 HydrophobicContact CG2-CG1 4Å; T453-Q461 PolarHBondContact O-NE2 3.26Å
454P94.8Very high96.6Very high101 Ų10141.8 Ų41.866%0.65623%0.23SC*.THydrogen-bonded Turntrans-68.5141.5-170.6-22.734.8000113.4Q452 I456Q452-P454 WeakPolarHBondContact O-CD 3.49Å; P454-I456 PolarHBondContact O-N 2.97Å
455N94Very high96.6Very high173 Ų17341.8 Ų41.893%0.92523%0.23SC*.THydrogen-bonded Turntrans67.914.2179.4-36.6-81.4000115.3
456I94.9Very high96.6Very high49 Ų4942.8 Ų42.825%0.25124%0.237SC..  trans-108.1130.6173.9-61.8-167.5000108.5A425 T453 P454 D460 Q461A425-I456 HydrophobicContact CB-CD1 4.39Å; T453-I456 HydrophobicContact CG2-CD1 3.46Å; T453-I456 VanDerWaalsContact CG2-CD1 3.46Å; T453-I456 HydrophobicContact CG2-CG1 4Å; P454-I456 PolarHBondContact O-N 2.97Å; I456-D460 VanDerWaalsContact CG2-C 3.45Å; I456-D460 HydrophobicContact CG2-CB 3.44Å; I456-D460 VanDerWaalsContact CG2-CB 3.44Å; I456-D460 VanDerWaalsContact CG2-O 3.3Å; I456-D460 WeakPolarHBondContact CG2-O 2.98Å; I456-Q461 PolarHBondContact O-NE2 2.88Å
457P96Very high96.6Very high68 Ų6842.9 Ų42.944%0.44224%0.237SC..  trans-68.1161.4178.130.8-36.4000111.5T459 D460 Q461P457-T459 PolarHBondContact O-N 3.48Å; P457-T459 VanDerWaalsContact O-N 3.12Å; P457-D460 HydrophobicContact CG-CB 3.95Å; P457-D460 VanDerWaalsContact CG-OD2 3.27Å; P457-D460 WeakPolarHBondContact CG-OD2 3.38Å; P457-D460 PolarHBondContact O-N 3.16Å; P457-Q461 PolarHBondContact O-N 3.28Å
458L95.5Very high96.7Very high51 Ų5146.4 Ų46.427%0.26726%0.256SS..G310 helixtrans-56.9-29.8-179-72.9175.5000113.4L97 A101 K451 D460 T464 P465L97-L458 HydrophobicContact CD2-CB 3.92Å; A101-L458 HydrophobicContact CB-CD1 4.21Å; K451-L458 HydrophobicContact CB-CD2 4.39Å; K451-L458 HydrophobicContact CD-CD2 4.48Å; L458-D460 PolarHBondContact O-N 2.9Å; L458-T464 VanDerWaalsContact O-CB 3.3Å; L458-T464 WeakPolarHBondContact O-CB 3.37Å; L458-T464 PolarHBondContact O-OG1 3.5Å; L458-P465 HydrophobicContact CB-CG 4.24Å; L458-P465 WeakPolarHBondContact O-CD 3.25Å
459T97.1Very high96.8Very high49 Ų4946.1 Ų46.130%0.30126%0.256SS..G310 helixtrans-61.2-27.2175.251.60000113.5L97 R421 P457 T464L97-T459 HydrophobicContact CD1-CG2 4.19Å; L97-T459 HydrophobicContact CD2-CG2 3.93Å; R421-T459 VanDerWaalsContact CD-O 3.29Å; R421-T459 WeakPolarHBondContact CD-O 3.42Å; P457-T459 PolarHBondContact O-N 3.48Å; P457-T459 VanDerWaalsContact O-N 3.12Å; T459-T464 VanDerWaalsContact CA-OG1 3.29Å; T459-T464 WeakPolarHBondContact CA-OG1 3.48Å; T459-T464 PolarHBondContact O-OG1 3.26Å
460D97.7Very high97Very high80 Ų8046.7 Ų46.743%0.42826%0.257SS..G310 helixtrans-115.94.9-165.6-56.73.4000111.7A425 I456 P457 L458A425-D460 WeakPolarHBondContact CB-O 3.22Å; I456-D460 VanDerWaalsContact CG2-C 3.45Å; I456-D460 HydrophobicContact CG2-CB 3.44Å; I456-D460 VanDerWaalsContact CG2-CB 3.44Å; I456-D460 VanDerWaalsContact CG2-O 3.3Å; I456-D460 WeakPolarHBondContact CG2-O 2.98Å; P457-D460 HydrophobicContact CG-CB 3.95Å; P457-D460 VanDerWaalsContact CG-OD2 3.27Å; P457-D460 WeakPolarHBondContact CG-OD2 3.38Å; P457-D460 PolarHBondContact O-N 3.16Å; L458-D460 PolarHBondContact O-N 2.9Å
461Q98.1Very high97Very high6 Ų648.5 Ų48.53%0.02827%0.267CS..SBendtrans-67.8162.7175.4-68.6-68.3-30.900111.8R421 K451 T453 I456 P457 I463R421-Q461 VanDerWaalsContact CD-O 3.29Å; R421-Q461 WeakPolarHBondContact CD-O 3.5Å; R421-Q461 PolarHBondContact NE-O 2.67Å; K451-Q461 HydrophobicContact CB-CG 4.27Å; K451-Q461 HydrophobicContact CG-CB 4.32Å; K451-Q461 PolarHBondContact O-OE1 2.92Å; T453-Q461 PolarHBondContact O-NE2 3.26Å; I456-Q461 PolarHBondContact O-NE2 2.88Å; P457-Q461 PolarHBondContact O-N 3.28Å; Q461-I463 VanDerWaalsContact C-N 3.33Å; Q461-I463 WeakPolarHBondContact CB-O 3.4Å; Q461-I463 PolarHBondContact O-N 3.34Å
462M97.8Very high97Very high21 Ų2149.4 Ų49.410%0.10327%0.272CS..SBendtrans-53.1-51.8178.3-66.4176-75.400111I422 A425 G427 V435 N436 Y450I422-M462 VanDerWaalsContact CG1-O 3.26Å; I422-M462 WeakPolarHBondContact CG1-O 3.36Å; A425-M462 HydrophobicContact CB-CB 4.38Å; A425-M462 HydrophobicContact CB-CG 3.58Å; G427-M462 VanDerWaalsContact CA-SD 3.58Å; V435-M462 HydrophobicContact CG1-CB 4.12Å; N436-M462 PolarHBondContact ND2-SD 3.06Å; Y450-M462 WeakPolarHBondContact O-CE 3.28Å
463I98.1Very high97Very high0 Ų045.4 Ų45.40%026%0.255CS..SBendtrans-104.2121.5165-55.7-59.4000107.8V435 L439 L441 S442 A444 D447 Y450 K451 Q461V435-I463 HydrophobicContact CB-CD1 4.24Å; V435-I463 HydrophobicContact CG1-CD1 4.37Å; V435-I463 HydrophobicContact CG2-CD1 3.78Å; L439-I463 HydrophobicContact CD2-CD1 3.89Å; L439-I463 HydrophobicContact CD2-CG1 4.03Å; L441-I463 WeakPolarHBondContact O-CD1 3.49Å; S442-I463 WeakPolarHBondContact O-CA 3.43Å; A444-I463 HydrophobicContact CB-CG2 3.95Å; D447-I463 HydrophobicContact CB-CG2 4.2Å; Y450-I463 VanDerWaalsContact CB-CG1 3.43Å; Y450-I463 HydrophobicContact CD1-CG1 4.07Å; Y450-I463 HydrophobicContact CD2-CG1 4.23Å; Y450-I463 HydrophobicContact CG-CG1 3.67Å; K451-I463 VanDerWaalsContact CE-O 3.29Å; K451-I463 WeakPolarHBondContact CE-O 3.33Å; K451-I463 WeakPolarHBondContact CG-O 3.36Å; Q461-I463 VanDerWaalsContact C-N 3.33Å; Q461-I463 WeakPolarHBondContact CB-O 3.4Å; Q461-I463 PolarHBondContact O-N 3.34Å
464T98.5Very high97Very high1 Ų143.8 Ų43.81%0.00625%0.245CC..BIsolated β-bridgetrans-107.9143177.8-175.90000111.8S442 R443 A444 L458 T459 S466S442-T464 PolarHBondContact O-N 3.11Å; R443-T464 CarbonylContact C-O 3.52Å; R443-T464 WeakPolarHBondContact CA-O 3.32Å; R443-T464 HydrophobicContact CB-CG2 4.32Å; R443-T464 VanDerWaalsContact CB-O 3.32Å; R443-T464 WeakPolarHBondContact CB-O 3.21Å; R443-T464 HydrophobicContact CG-CG2 3.69Å; A444-T464 PolarHBondContact N-O 3.4Å; L458-T464 VanDerWaalsContact O-CB 3.3Å; L458-T464 WeakPolarHBondContact O-CB 3.37Å; L458-T464 PolarHBondContact O-OG1 3.5Å; T459-T464 VanDerWaalsContact CA-OG1 3.29Å; T459-T464 WeakPolarHBondContact CA-OG1 3.48Å; T459-T464 PolarHBondContact O-OG1 3.26Å; T464-S466 VanDerWaalsContact OG1-CB 3.31Å; T464-S466 WeakPolarHBondContact OG1-CB 3.46Å; T464-S466 PolarHBondContact OG1-N 2.87Å
465P98.5Very high97Very high0 Ų041.7 Ų41.70%023%0.228CC..  trans-76.6-5.6165.336.3-40.2000113.1F96 L97 D100 A444 L445 L458 P467F96-P465 WeakPolarHBondContact CB-O 3.39Å; F96-P465 WeakPolarHBondContact CD1-O 3.42Å; L97-P465 HydrophobicContact CD2-CG 4.01Å; D100-P465 HydrophobicContact CB-CB 3.59Å; D100-P465 HydrophobicContact CB-CG 3.9Å; D100-P465 WeakPolarHBondContact OD2-CB 3.16Å; D100-P465 VanDerWaalsContact OD2-CG 3.25Å; D100-P465 WeakPolarHBondContact OD2-CG 3.13Å; A444-P465 WeakPolarHBondContact O-CA 3.21Å; L445-P465 HydrophobicContact CD2-CB 3.75Å; L458-P465 HydrophobicContact CB-CG 4.24Å; L458-P465 WeakPolarHBondContact O-CD 3.25Å; P465-P467 WeakPolarHBondContact O-CD 3.31Å
466S98.3Very high96.9Very high21 Ų2135.9 Ų35.915%0.14720%0.2CC..PPolyproline II helixtrans-67120.9-169.7-172.90000112.4R443 T464R443-S466 VanDerWaalsContact CD-O 3.3Å; R443-S466 WeakPolarHBondContact CD-O 3.39Å; R443-S466 PolarHBondContact NH1-O 2.81Å; T464-S466 VanDerWaalsContact OG1-CB 3.31Å; T464-S466 WeakPolarHBondContact OG1-CB 3.46Å; T464-S466 PolarHBondContact OG1-N 2.87Å
467P98.5Very high96.6Very high1 Ų139.1 Ų39.11%0.00623%0.227CC..PPolyproline II helixtrans-87.7146.6-177.634.1-34.1000112.2K93 F96 A389 N390 A391 P465 V469K93-P467 HydrophobicContact CG-CG 4.39Å; F96-P467 HydrophobicContact CB-CG 3.89Å; F96-P467 HydrophobicContact CD1-CB 3.73Å; F96-P467 HydrophobicContact CD1-CG 3.84Å; F96-P467 HydrophobicContact CD2-CB 4.34Å; F96-P467 HydrophobicContact CD2-CG 3.88Å; F96-P467 HydrophobicContact CE1-CB 3.74Å; F96-P467 HydrophobicContact CE1-CG 4.27Å; F96-P467 HydrophobicContact CE2-CB 4.36Å; F96-P467 HydrophobicContact CE2-CG 4.32Å; F96-P467 HydrophobicContact CG-CB 4.03Å; F96-P467 HydrophobicContact CG-CG 3.62Å; F96-P467 HydrophobicContact CZ-CB 4.07Å; F96-P467 HydrophobicContact CZ-CG 4.49Å; A389-P467 HydrophobicContact CB-CB 4.1Å; A389-P467 HydrophobicContact CB-CG 4.46Å; N390-P467 CarbonylContact O-C 3.53Å; N390-P467 WeakPolarHBondContact O-CA 3.49Å; A391-P467 HydrophobicContact CB-CB 4.48Å; P465-P467 WeakPolarHBondContact O-CD 3.31Å; P467-V469 HydrophobicContact CB-CG2 4.32Å; P467-V469 HydrophobicContact CG-CG2 4.1Å
468D98.4Very high96.5Very high77 Ų7737.4 Ų37.441%0.41222%0.218SC..EExtended strand (participates in β ladder)trans-79.2135.7158.8-83.717.8000108.9A389 N390 H411 R443A389-D468 CarbonylContact C-O 3.53Å; A389-D468 VanDerWaalsContact CA-O 3.32Å; A389-D468 WeakPolarHBondContact CA-O 3.46Å; N390-D468 PolarHBondContact N-O 3.45Å; N390-D468 PolarHBondContact O-N 3.3Å; H411-D468 IonicContact NE2-OD2 2.64Å; R443-D468 IonicContact CZ-OD1 2.84Å; R443-D468 IonicContact NH1-OD1 3.76Å; R443-D468 PolarHBondContact NH1-OD1 2.97Å; R443-D468 IonicContact NH2-OD1 3.24Å; R443-D468 PolarHBondContact NH2-OD1 2.87Å; R443-D468 IonicContact NH2-OD2 2.72Å
469V98.3Very high96.6Very high11 Ų1135.3 Ų35.37%0.06721%0.207CC..EExtended strand (participates in β ladder)trans-127109-172.1-169.90000112.3K89 L92 K93 V388 A389 P467K89-V469 HydrophobicContact CB-CG1 4.4Å; K89-V469 VanDerWaalsContact CE-O 3.3Å; K89-V469 WeakPolarHBondContact CE-O 3.34Å; K89-V469 HydrophobicContact CG-CB 4.09Å; K89-V469 HydrophobicContact CG-CG1 3.94Å; K89-V469 PolarHBondContact NZ-O 2.92Å; L92-V469 HydrophobicContact CB-CG1 4.47Å; L92-V469 HydrophobicContact CB-CG2 4.38Å; L92-V469 HydrophobicContact CD1-CG1 4.18Å; K93-V469 HydrophobicContact CG-CG2 3.85Å; V388-V469 CarbonylContact O-C 3.58Å; V388-V469 VanDerWaalsContact O-CA 3.28Å; V388-V469 WeakPolarHBondContact O-CA 3.33Å; A389-V469 HydrophobicContact CB-CG1 4.44Å; A389-V469 HydrophobicContact CB-CG2 3.89Å; P467-V469 HydrophobicContact CB-CG2 4.32Å; P467-V469 HydrophobicContact CG-CG2 4.1Å
470T98.3Very high96.6Very high53 Ų5334.6 Ų34.633%0.32520%0.2SC..EExtended strand (participates in β ladder)trans-90.3145.4174.7-58.90000110.5Y387 V388 L407Y387-T470 WeakPolarHBondContact CA-O 3.47Å; V388-T470 PolarHBondContact N-O 2.87Å; V388-T470 PolarHBondContact O-N 3.3Å; L407-T470 HydrophobicContact CB-CG2 4.47Å; L407-T470 HydrophobicContact CD2-CG2 4.23Å; L407-T470 WeakPolarHBondContact O-CB 3.45Å; L407-T470 PolarHBondContact O-OG1 3.07Å
471E96.9Very high96.6Very high76 Ų7630.8 Ų30.836%0.35518%0.18SC..EExtended strand (participates in β ladder)trans-135.8126.4-179.5175.2175.2179.800109.1R385 Y387R385-E471 VanDerWaalsContact CD-OE1 3.22Å; R385-E471 WeakPolarHBondContact CD-OE1 3.1Å; R385-E471 HydrophobicContact CG-CG 4.12Å; R385-E471 IonicContact CZ-OE1 3.28Å; R385-E471 IonicContact NE-OE1 3.12Å; R385-E471 IonicContact NH1-OE1 2.72Å; R385-E471 PolarHBondContact NH1-OE1 3.27Å; Y387-E471 HydrophobicContact CD1-CB 3.96Å; Y387-E471 HydrophobicContact CD1-CG 3.94Å; Y387-E471 HydrophobicContact CE1-CB 3.95Å; Y387-E471 HydrophobicContact CE1-CG 3.47Å; Y387-E471 VanDerWaalsContact CE1-CG 3.47Å; Y387-E471 WeakPolarHBondContact CE1-OE2 3.4Å; Y387-E471 PolarHBondContact OH-OE1 3.45Å; Y387-E471 VanDerWaalsContact OH-OE1 3.07Å
472I96.4Very high96.6Very high35 Ų3530.5 Ų30.518%0.17918%0.179CC..EExtended strand (participates in β ladder)trans-145.9139.5-178.8-162.5169.1000111.8L386 L398 L407L386-I472 HydrophobicContact CB-CG2 3.97Å; L386-I472 HydrophobicContact CD2-CG2 4.31Å; L386-I472 HydrophobicContact CG-CG2 4.29Å; L386-I472 PolarHBondContact N-O 3.36Å; L386-I472 PolarHBondContact O-N 2.84Å; L398-I472 HydrophobicContact CD2-CD1 4.38Å; L407-I472 HydrophobicContact CD2-CD1 4.38Å; L407-I472 HydrophobicContact CD2-CG2 4.18Å
473D95.3Very high96.7Very high45 Ų4529.5 Ų29.524%0.24117%0.174CC..EExtended strand (participates in β ladder)trans-81.7131.1168.6-74-34.8000110.1R385 R400R385-D473 IonicContact CZ-OD1 3.58Å; R385-D473 IonicContact CZ-OD2 2.66Å; R385-D473 IonicContact NE-OD1 2.64Å; R385-D473 PolarHBondContact NE-OD1 2.94Å; R385-D473 IonicContact NE-OD2 2.87Å; R385-D473 VanDerWaalsContact NH2-CG 3.33Å; R385-D473 IonicContact NH2-OD1 3.89Å; R385-D473 PolarHBondContact NH2-OD1 3.28Å; R385-D473 VanDerWaalsContact NH2-OD1 3.1Å; R385-D473 IonicContact NH2-OD2 2.93Å; R385-D473 PolarHBondContact NH2-OD2 3.48Å; R400-D473 PolarHBondContact NH2-O 3.09Å
474L96Very high96.7Very high2 Ų229.5 Ų29.51%0.0117%0.174CC..  trans-75.5140.3176.8-62.8-179.5000111.1L377 V384 L386 L398 P476 D479 F583 L586L377-L474 HydrophobicContact CD2-CD1 4.08Å; V384-L474 HydrophobicContact CB-CD1 4.17Å; V384-L474 HydrophobicContact CG1-CD1 3.87Å; V384-L474 WeakPolarHBondContact O-CB 3.5Å; V384-L474 PolarHBondContact O-N 2.92Å; L386-L474 HydrophobicContact CB-CD2 4.09Å; L386-L474 HydrophobicContact CB-CG 4.22Å; L386-L474 HydrophobicContact CD2-CD2 4.08Å; L398-L474 HydrophobicContact CD1-CD2 4.13Å; L398-L474 HydrophobicContact CD2-CD2 4.27Å; L474-P476 WeakPolarHBondContact O-CD 3.02Å; L474-D479 VanDerWaalsContact CA-OD2 3.24Å; L474-D479 WeakPolarHBondContact CA-OD2 3.45Å; L474-D479 HydrophobicContact CD2-CB 4.34Å; L474-F583 HydrophobicContact CD1-CD1 4.27Å; L474-F583 HydrophobicContact CD1-CD2 4.49Å; L474-F583 HydrophobicContact CD1-CE1 3.81Å; L474-F583 HydrophobicContact CD1-CE2 4.04Å; L474-F583 HydrophobicContact CD1-CZ 3.68Å; L474-F583 HydrophobicContact CD2-CE2 4.15Å; L474-F583 HydrophobicContact CD2-CZ 4.3Å; L474-L586 HydrophobicContact CB-CD1 3.97Å; L474-L586 HydrophobicContact CB-CD2 4.43Å; L474-L586 HydrophobicContact CD1-CD1 4.28Å; L474-L586 HydrophobicContact CD1-CD2 3.83Å
475I94.5Very high96.7Very high56 Ų5629.5 Ų29.529%0.28717%0.173SC..  trans-106.6104-177.3-57.8176.5000108.4S477 A478 D479I475-S477 PolarHBondContact O-N 3.37Å; I475-A478 HydrophobicContact CB-CB 4.15Å; I475-A478 HydrophobicContact CG2-CB 3.82Å; I475-A478 PolarHBondContact O-N 3.4Å; I475-D479 PolarHBondContact N-OD2 3.5Å; I475-D479 PolarHBondContact O-N 3.44Å
476P91.5Very high96.8Very high52 Ų5229.5 Ų29.534%0.33817%0.173SC..THydrogen-bonded Turntrans-58.8-15.4-171.9-27.735.4000116.7L474 L586 P587L474-P476 WeakPolarHBondContact O-CD 3.02Å; P476-L586 HydrophobicContact CB-CB 3.89Å; P476-L586 HydrophobicContact CG-CB 3.86Å; P476-P587 WeakPolarHBondContact CG-O 3.43Å
477S89.5Confident96.7Very high117 Ų11729.5 Ų29.582%0.81817%0.172SC*.THydrogen-bonded Turntrans-104.81.4179.264.50000114.3I475I475-S477 PolarHBondContact O-N 3.37Å
478A94.1Very high96.7Very high31 Ų3129.5 Ų29.526%0.25617%0.172SC..THydrogen-bonded Turntrans-136.4-35.7-174.800000112.9R400 G401 I475R400-A478 CarbonylContact C-O 3.56Å; R400-A478 WeakPolarHBondContact CA-O 3.41Å; R400-A478 HydrophobicContact CG-CB 4.27Å; G401-A478 PolarHBondContact N-O 2.9Å; I475-A478 HydrophobicContact CB-CB 4.15Å; I475-A478 HydrophobicContact CG2-CB 3.82Å; I475-A478 PolarHBondContact O-N 3.4Å
479D97.1Very high96.7Very high7 Ų725.8 Ų25.84%0.03715%0.152CC..EExtended strand (participates in β ladder)trans-85119.4-179.5-66.1-20.5000110.5L398 C399 R400 L474 I475 F583L398-D479 HydrophobicContact CD1-CB 4.19Å; C399-D479 WeakPolarHBondContact O-CA 3.45Å; R400-D479 WeakPolarHBondContact CB-OD1 3.37Å; R400-D479 VanDerWaalsContact CG-OD1 3.31Å; R400-D479 WeakPolarHBondContact CG-OD1 3.37Å; R400-D479 IonicContact CZ-OD1 3.44Å; R400-D479 IonicContact CZ-OD2 3.59Å; R400-D479 IonicContact NE-OD1 2.69Å; R400-D479 PolarHBondContact NE-OD1 2.91Å; R400-D479 IonicContact NE-OD2 3.63Å; R400-D479 IonicContact NH2-OD1 3.34Å; R400-D479 PolarHBondContact NH2-OD1 2.84Å; R400-D479 IonicContact NH2-OD2 2.72Å; R400-D479 PolarHBondContact NH2-OD2 3.45Å; L474-D479 VanDerWaalsContact CA-OD2 3.24Å; L474-D479 WeakPolarHBondContact CA-OD2 3.45Å; L474-D479 HydrophobicContact CD2-CB 4.34Å; I475-D479 PolarHBondContact N-OD2 3.5Å; I475-D479 PolarHBondContact O-N 3.44Å; D479-F583 HydrophobicContact CB-CD2 4.19Å; D479-F583 HydrophobicContact CB-CE2 4.48Å
480E96.6Very high96.7Very high35 Ų3525.9 Ų25.916%0.16415%0.152CC..EExtended strand (participates in β ladder)trans-106.4-46.4-170.8-162.9-170.4155.800112.6C399 L506 H507 F583C399-E480 PolarHBondContact O-N 3.09Å; E480-L506 WeakPolarHBondContact OE1-CD1 3.38Å; E480-H507 IonicContact OE1-CD2 3.5Å; E480-H507 PolarHBondContact OE1-CD2 3.34Å; E480-H507 IonicContact OE1-CE1 3.73Å; E480-H507 IonicContact OE1-NE2 2.69Å; E480-H507 PolarHBondContact OE1-NE2 2.93Å; E480-H507 IonicContact OE2-NE2 3.58Å; E480-F583 PolarHBondContact O-N 3.01Å
481F98.2Very high96.6Very high0 Ų027.1 Ų27.10%016%0.156CC..EExtended strand (participates in β ladder)trans-156.3155.417957.1-95.7000111.9C399 V483 V499 I502 L506 I580 V581C399-F481 HydrophobicContact CB-CD1 3.88Å; C399-F481 HydrophobicContact CB-CD2 3.75Å; C399-F481 HydrophobicContact CB-CE1 3.61Å; C399-F481 HydrophobicContact CB-CE2 3.48Å; C399-F481 VanDerWaalsContact CB-CE2 3.48Å; C399-F481 HydrophobicContact CB-CG 3.94Å; C399-F481 HydrophobicContact CB-CZ 3.4Å; C399-F481 PolarHBondContact N-O 3.12Å; F481-V483 HydrophobicContact CD2-CG2 3.81Å; F481-V483 HydrophobicContact CE2-CG2 3.88Å; F481-V499 HydrophobicContact CE2-CG2 4.16Å; F481-V499 HydrophobicContact CZ-CB 4.47Å; F481-V499 HydrophobicContact CZ-CG1 4.17Å; F481-V499 HydrophobicContact CZ-CG2 4.47Å; F481-I502 HydrophobicContact CD1-CG2 4.04Å; F481-I502 HydrophobicContact CD2-CD1 4.24Å; F481-I502 HydrophobicContact CD2-CG2 4.13Å; F481-I502 HydrophobicContact CE1-CB 4.24Å; F481-I502 HydrophobicContact CE1-CG2 3.63Å; F481-I502 HydrophobicContact CE2-CB 3.9Å; F481-I502 HydrophobicContact CE2-CD1 3.68Å; F481-I502 HydrophobicContact CE2-CG1 4.4Å; F481-I502 HydrophobicContact CE2-CG2 3.72Å; F481-I502 HydrophobicContact CG-CG2 4.28Å; F481-I502 HydrophobicContact CZ-CB 3.62Å; F481-I502 HydrophobicContact CZ-CD1 4.31Å; F481-I502 HydrophobicContact CZ-CG2 3.45Å; F481-I502 VanDerWaalsContact CZ-CG2 3.45Å; F481-L506 HydrophobicContact CD1-CD1 3.68Å; F481-L506 HydrophobicContact CE1-CD1 3.9Å; F481-I580 HydrophobicContact CB-CG2 4.32Å; F481-I580 HydrophobicContact CD2-CG2 4.42Å; F481-V581 CarbonylContact C-O 3.47Å; F481-V581 WeakPolarHBondContact CA-O 3.2Å; F481-V581 WeakPolarHBondContact CB-O 3.26Å
482L98.7Very high96.6Very high0 Ų025.3 Ų25.30%015%0.152CC..EExtended strand (participates in β ladder)trans-109.1136.7169.4170.868.5000108.6A375 L386 A396 L407 I484 V581 F583A375-L482 HydrophobicContact CB-CD2 3.9Å; L386-L482 HydrophobicContact CD1-CD2 3.96Å; L386-L482 HydrophobicContact CD2-CD1 4.17Å; L386-L482 HydrophobicContact CD2-CD2 4.03Å; A396-L482 HydrophobicContact CB-CD1 4.32Å; L407-L482 HydrophobicContact CD1-CD1 3.98Å; L482-I484 HydrophobicContact CD2-CD1 4.26Å; L482-I484 HydrophobicContact CD2-CG1 4.31Å; L482-I484 HydrophobicContact CG-CG1 4.18Å; L482-V581 HydrophobicContact CB-CB 4.34Å; L482-V581 PolarHBondContact N-O 3.17Å; L482-V581 PolarHBondContact O-N 2.92Å; L482-F583 HydrophobicContact CB-CE2 4.31Å; L482-F583 HydrophobicContact CB-CZ 3.91Å
483V98.9Very high96.6Very high0 Ų024.1 Ų24.10%015%0.145CC..EExtended strand (participates in β ladder)trans-111.1138.7170.7-169.90000108.7A396 V397 F481 W490 V498 I502 I579A396-V483 CarbonylContact C-O 3.53Å; A396-V483 VanDerWaalsContact CA-O 3.25Å; A396-V483 WeakPolarHBondContact CA-O 3.3Å; V397-V483 PolarHBondContact N-O 3.45Å; V397-V483 PolarHBondContact O-N 3.18Å; F481-V483 HydrophobicContact CD2-CG2 3.81Å; F481-V483 HydrophobicContact CE2-CG2 3.88Å; V483-W490 HydrophobicContact CB-CH2 4.23Å; V483-W490 HydrophobicContact CG1-CH2 3.89Å; V483-W490 HydrophobicContact CG1-CZ2 4.07Å; V483-V498 HydrophobicContact CG1-CG1 4.16Å; V483-V498 HydrophobicContact CG2-CG1 4.29Å; V483-I502 HydrophobicContact CG2-CD1 3.4Å; V483-I502 VanDerWaalsContact CG2-CD1 3.4Å; V483-I579 CarbonylContact C-O 3.51Å; V483-I579 WeakPolarHBondContact CA-O 3.3Å
484I98.9Very high96.8Very high0 Ų025.7 Ų25.70%016%0.157CC..EExtended strand (participates in β ladder)trans-133124.7169.8-44.2173.5000107.2F55 V57 C373 A375 R395 A396 L482 C578 I579F55-I484 HydrophobicContact CB-CD1 3.74Å; V57-I484 HydrophobicContact CB-CG2 4.06Å; V57-I484 HydrophobicContact CG2-CB 4.13Å; V57-I484 HydrophobicContact CG2-CG2 3.7Å; C373-I484 HydrophobicContact CB-CG2 4.16Å; A375-I484 HydrophobicContact CB-CD1 3.49Å; A375-I484 VanDerWaalsContact CB-CD1 3.49Å; R395-I484 WeakPolarHBondContact O-CA 3.29Å; A396-I484 HydrophobicContact CB-CG1 4.21Å; A396-I484 HydrophobicContact CB-CG2 4.45Å; L482-I484 HydrophobicContact CD2-CD1 4.26Å; L482-I484 HydrophobicContact CD2-CG1 4.31Å; L482-I484 HydrophobicContact CG-CG1 4.18Å; I484-C578 CarbonylContact O-C 3.55Å; I484-C578 WeakPolarHBondContact O-CA 3.41Å; I484-I579 HydrophobicContact CB-CB 4.44Å; I484-I579 PolarHBondContact N-O 3.47Å; I484-I579 PolarHBondContact O-N 3.13Å
485A98.9Very high96.9Very high0 Ų026 Ų260%016%0.16CC..EExtended strand (participates in β ladder)trans-148.7163.8179.100000112.4S394 R395 V489 W490 T577 C578S394-A485 WeakPolarHBondContact CA-O 3.31Å; R395-A485 PolarHBondContact N-O 2.89Å; R395-A485 PolarHBondContact O-N 2.6Å; R395-A485 VanDerWaalsContact O-N 3.08Å; A485-V489 HydrophobicContact CB-CB 3.96Å; A485-V489 HydrophobicContact CB-CG1 4.4Å; A485-V489 HydrophobicContact CB-CG2 3.97Å; A485-W490 VanDerWaalsContact C-NE1 3.31Å; A485-W490 HydrophobicContact CB-CZ2 3.88Å; A485-W490 PolarHBondContact O-NE1 3.32Å; A485-T577 WeakPolarHBondContact CA-O 3.44Å; A485-T577 VanDerWaalsContact CB-O 3.29Å; A485-T577 WeakPolarHBondContact CB-O 3.43Å; A485-C578 HydrophobicContact CB-CB 3.98Å
486C98.6Very high97.1Very high0 Ų026.5 Ų26.50%016%0.161CC..  trans-81.7174.2171.567.40000112.6V57 D59 G488 V489 T577V57-C486 HydrophobicContact CG1-CB 4.06Å; D59-C486 HydrophobicContact CB-CB 3.87Å; D59-C486 WeakPolarHBondContact OD2-CB 3.28Å; C486-G488 PolarHBondContact O-N 2.96Å; C486-V489 PolarHBondContact O-N 3.16Å; C486-V489 VanDerWaalsContact O-N 3.15Å; C486-T577 PolarHBondContact N-O 2.69Å; C486-T577 VanDerWaalsContact N-O 3.09Å; C486-T577 PolarHBondContact SG-N 2.84Å
487D97.5Very high97.5Very high21 Ų2128.6 Ų28.611%0.11217%0.166CC..Hα-helixtrans-65-25.1-173.395.1-24.3000112.9V489 W490 N491D487-V489 CarbonylContact O-C 3.58Å; D487-V489 PolarHBondContact O-N 3.3Å; D487-W490 PolarHBondContact O-N 3.41Å; D487-N491 VanDerWaalsContact O-CB 3.26Å; D487-N491 WeakPolarHBondContact O-CB 3.21Å; D487-N491 VanDerWaalsContact O-CG 3.23Å; D487-N491 PolarHBondContact O-N 3.38Å; D487-N491 PolarHBondContact O-ND2 3.15Å; D487-N491 PolarHBondContact OD2-ND2 3.28Å
488G97.4Very high97.9Very high1 Ų123.1 Ų23.11%0.0113%0.127CC..Hα-helixtrans-56.2-23.1174.100000114.2C486 S492C486-G488 PolarHBondContact O-N 2.96Å; G488-S492 PolarHBondContact O-OG 3.41Å
489V98.5Very high98.1Very high0 Ų021.7 Ų21.70%012%0.115CC..Hα-helixtrans-89.4-51.8167.8-179.70000111.3A485 C486 D487 N491 S492 M493 V498 I557 F558 C578A485-V489 HydrophobicContact CB-CB 3.96Å; A485-V489 HydrophobicContact CB-CG1 4.4Å; A485-V489 HydrophobicContact CB-CG2 3.97Å; C486-V489 PolarHBondContact O-N 3.16Å; C486-V489 VanDerWaalsContact O-N 3.15Å; D487-V489 CarbonylContact O-C 3.58Å; D487-V489 PolarHBondContact O-N 3.3Å; V489-N491 PolarHBondContact O-N 2.97Å; V489-S492 WeakPolarHBondContact O-CB 3.22Å; V489-S492 PolarHBondContact O-N 2.65Å; V489-M493 PolarHBondContact O-N 3.33Å; V489-V498 HydrophobicContact CG1-CG2 4.34Å; V489-I557 HydrophobicContact CG1-CG2 3.88Å; V489-I557 HydrophobicContact CG2-CG2 4.38Å; V489-F558 HydrophobicContact CG2-CD1 4.37Å; V489-F558 HydrophobicContact CG2-CE1 3.94Å; V489-C578 HydrophobicContact CG2-CB 4.37Å
490W98.3Very high98.2Very high13 Ų1326 Ų265%0.04914%0.135CC..Hα-helixtrans-72.4-22.1-169.9-54.6119.3000115.3R395 V397 V483 A485 D487 S492 V498R395-W490 HydrophobicContact CB-CD2 4.16Å; R395-W490 HydrophobicContact CB-CG 4.12Å; R395-W490 HydrophobicContact CB-CZ2 4.33Å; R395-W490 PolarHBondContact O-NE1 3.44Å; V397-W490 HydrophobicContact CB-CH2 4.12Å; V397-W490 HydrophobicContact CG2-CH2 3.55Å; V397-W490 HydrophobicContact CG2-CZ2 4.06Å; V397-W490 HydrophobicContact CG2-CZ3 3.95Å; V483-W490 HydrophobicContact CB-CH2 4.23Å; V483-W490 HydrophobicContact CG1-CH2 3.89Å; V483-W490 HydrophobicContact CG1-CZ2 4.07Å; A485-W490 VanDerWaalsContact C-NE1 3.31Å; A485-W490 HydrophobicContact CB-CZ2 3.88Å; A485-W490 PolarHBondContact O-NE1 3.32Å; D487-W490 PolarHBondContact O-N 3.41Å; W490-S492 PolarHBondContact O-N 3Å; W490-V498 HydrophobicContact CE3-CG2 4.13Å; W490-V498 HydrophobicContact CH2-CB 4.41Å; W490-V498 HydrophobicContact CH2-CG1 4.18Å; W490-V498 HydrophobicContact CH2-CG2 4.43Å; W490-V498 HydrophobicContact CZ3-CB 3.87Å; W490-V498 HydrophobicContact CZ3-CG1 4.12Å; W490-V498 HydrophobicContact CZ3-CG2 3.61Å
491N96.3Very high98.2Very high78 Ų7825.5 Ų25.542%0.41713%0.133SC..THydrogen-bonded Turntrans-69.2-23.4168.9-69.3-28000111.8D487 V489 T571D487-N491 VanDerWaalsContact O-CB 3.26Å; D487-N491 WeakPolarHBondContact O-CB 3.21Å; D487-N491 VanDerWaalsContact O-CG 3.23Å; D487-N491 PolarHBondContact O-N 3.38Å; D487-N491 PolarHBondContact O-ND2 3.15Å; D487-N491 PolarHBondContact OD2-ND2 3.28Å; V489-N491 PolarHBondContact O-N 2.97Å; N491-T571 HydrophobicContact CB-CG2 4.41Å; N491-T571 WeakPolarHBondContact O-CG2 3.42Å
492S97Very high98.2Very high38 Ų3825.5 Ų25.527%0.26613%0.133SC..THydrogen-bonded Turntrans-100.5-25.3-176.1-52.20000113.5G488 V489 W490G488-S492 PolarHBondContact O-OG 3.41Å; V489-S492 WeakPolarHBondContact O-CB 3.22Å; V489-S492 PolarHBondContact O-N 2.65Å; W490-S492 PolarHBondContact O-N 3Å
493M97.9Very high98.1Very high10 Ų1028.4 Ų28.45%0.04915%0.146CC..SBendtrans-142.7136.1-176.7-61.6-179.171.200111.4V489 E497 V498 F501 I557V489-M493 PolarHBondContact O-N 3.33Å; M493-E497 HydrophobicContact CB-CB 4.49Å; M493-E497 HydrophobicContact CE-CB 4.17Å; M493-V498 HydrophobicContact CB-CG2 3.56Å; M493-V498 HydrophobicContact CE-CG2 4.01Å; M493-V498 HydrophobicContact CG-CG2 4.41Å; M493-V498 HydrophobicContact SD-CG2 4.05Å; M493-F501 HydrophobicContact CE-CB 3.89Å; M493-F501 HydrophobicContact CE-CD2 3.85Å; M493-F501 HydrophobicContact CE-CG 4.02Å; M493-I557 HydrophobicContact SD-CG2 4.37Å
494T98.4Very high97.9Very high78 Ų7833.6 Ų33.648%0.47917%0.174SC..  trans-69.9159.5171.763.80000112.1Q496 E497 V498T494-Q496 PolarHBondContact O-N 3.18Å; T494-E497 VanDerWaalsContact CB-OE2 3.3Å; T494-E497 WeakPolarHBondContact CB-OE2 3.3Å; T494-E497 WeakPolarHBondContact CG2-OE2 3.48Å; T494-E497 PolarHBondContact N-OE2 3.11Å; T494-E497 PolarHBondContact O-N 3.15Å; T494-E497 VanDerWaalsContact O-N 3.09Å; T494-E497 VanDerWaalsContact OG1-CD 3.27Å; T494-E497 VanDerWaalsContact OG1-CG 3.28Å; T494-E497 WeakPolarHBondContact OG1-CG 3.35Å; T494-E497 PolarHBondContact OG1-N 2.82Å; T494-E497 PolarHBondContact OG1-OE2 3.24Å; T494-V498 PolarHBondContact O-N 3.23Å
495S98.7Very high97.8Very high10 Ų1037 Ų377%0.0719%0.187CC..Hα-helixtrans-53.5-39.6178.3-55.20000113.2R395 D406 V499R395-S495 PolarHBondContact NH1-OG 3.4Å; D406-S495 WeakPolarHBondContact OD1-CB 3.41Å; D406-S495 PolarHBondContact OD1-OG 2.98Å; S495-V499 WeakPolarHBondContact O-CG2 3.49Å; S495-V499 PolarHBondContact O-N 2.69Å
496Q98.7Very high97.6Very high66 Ų6637.5 Ų37.531%0.30819%0.19SC..Hα-helixtrans-72.5-40.3177.4-175.761.831.700112.3G402 A404 T494 V498 V499 E500G402-Q496 PolarHBondContact O-NE2 3.13Å; A404-Q496 HydrophobicContact CB-CB 4.32Å; T494-Q496 PolarHBondContact O-N 3.18Å; Q496-V498 VanDerWaalsContact C-N 3.33Å; Q496-V498 PolarHBondContact O-N 3Å; Q496-V499 PolarHBondContact O-N 3.39Å; Q496-E500 HydrophobicContact CG-CG 4.47Å; Q496-E500 WeakPolarHBondContact CG-OE1 3.39Å; Q496-E500 PolarHBondContact NE2-OE1 2.7Å; Q496-E500 WeakPolarHBondContact O-CG 3.48Å; Q496-E500 PolarHBondContact O-N 2.92Å
497E98.6Very high97.3Very high96 Ų9642.5 Ų42.545%0.44921%0.213SC..Hα-helixtrans-62.6-39.3176.3-74.1164.9135.600111.9M493 T494 F501M493-E497 HydrophobicContact CB-CB 4.49Å; M493-E497 HydrophobicContact CE-CB 4.17Å; T494-E497 VanDerWaalsContact CB-OE2 3.3Å; T494-E497 WeakPolarHBondContact CB-OE2 3.3Å; T494-E497 WeakPolarHBondContact CG2-OE2 3.48Å; T494-E497 PolarHBondContact N-OE2 3.11Å; T494-E497 PolarHBondContact O-N 3.15Å; T494-E497 VanDerWaalsContact O-N 3.09Å; T494-E497 VanDerWaalsContact OG1-CD 3.27Å; T494-E497 VanDerWaalsContact OG1-CG 3.28Å; T494-E497 WeakPolarHBondContact OG1-CG 3.35Å; T494-E497 PolarHBondContact OG1-N 2.82Å; T494-E497 PolarHBondContact OG1-OE2 3.24Å; E497-F501 WeakPolarHBondContact O-CB 3.13Å; E497-F501 PolarHBondContact O-N 3.28Å
498V98.7Very high96.8Very high1 Ų145.5 Ų45.51%0.00623%0.233CC..Hα-helixtrans-64.8-43.4174.6175.60000111.2V483 V489 W490 M493 T494 Q496 F501 I502V483-V498 HydrophobicContact CG1-CG1 4.16Å; V483-V498 HydrophobicContact CG2-CG1 4.29Å; V489-V498 HydrophobicContact CG1-CG2 4.34Å; W490-V498 HydrophobicContact CE3-CG2 4.13Å; W490-V498 HydrophobicContact CH2-CB 4.41Å; W490-V498 HydrophobicContact CH2-CG1 4.18Å; W490-V498 HydrophobicContact CH2-CG2 4.43Å; W490-V498 HydrophobicContact CZ3-CB 3.87Å; W490-V498 HydrophobicContact CZ3-CG1 4.12Å; W490-V498 HydrophobicContact CZ3-CG2 3.61Å; M493-V498 HydrophobicContact CB-CG2 3.56Å; M493-V498 HydrophobicContact CE-CG2 4.01Å; M493-V498 HydrophobicContact CG-CG2 4.41Å; M493-V498 HydrophobicContact SD-CG2 4.05Å; T494-V498 PolarHBondContact O-N 3.23Å; Q496-V498 VanDerWaalsContact C-N 3.33Å; Q496-V498 PolarHBondContact O-N 3Å; V498-F501 PolarHBondContact O-N 3.17Å; V498-I502 HydrophobicContact CG1-CD1 3.76Å; V498-I502 WeakPolarHBondContact O-CD1 3.43Å; V498-I502 VanDerWaalsContact O-CG1 3.22Å; V498-I502 WeakPolarHBondContact O-CG1 3.36Å; V498-I502 PolarHBondContact O-N 3.01Å
499V98.6Very high95.9Very high1 Ų150.6 Ų50.61%0.00627%0.266CS..Hα-helixtrans-62.5-45176.7165.20000111.8V397 C399 A404 F481 S495 Q496 I502 Q503V397-V499 HydrophobicContact CG1-CG2 4.03Å; C399-V499 HydrophobicContact CB-CG1 3.96Å; C399-V499 HydrophobicContact CB-CG2 4.21Å; A404-V499 HydrophobicContact CB-CB 4.29Å; A404-V499 HydrophobicContact CB-CG2 3.83Å; F481-V499 HydrophobicContact CE2-CG2 4.16Å; F481-V499 HydrophobicContact CZ-CB 4.47Å; F481-V499 HydrophobicContact CZ-CG1 4.17Å; F481-V499 HydrophobicContact CZ-CG2 4.47Å; S495-V499 WeakPolarHBondContact O-CG2 3.49Å; S495-V499 PolarHBondContact O-N 2.69Å; Q496-V499 PolarHBondContact O-N 3.39Å; V499-I502 PolarHBondContact O-N 3Å; V499-Q503 VanDerWaalsContact O-CB 3.3Å; V499-Q503 WeakPolarHBondContact O-CB 3.39Å; V499-Q503 PolarHBondContact O-N 3.19Å
500E98.3Very high94.8Very high97 Ų9756.5 Ų56.545%0.45330%0.302SS..Hα-helixtrans-64.1-44.3176.5-72.5175-170.500111.7Q496 I502 Q503 D504Q496-E500 HydrophobicContact CG-CG 4.47Å; Q496-E500 WeakPolarHBondContact CG-OE1 3.39Å; Q496-E500 PolarHBondContact NE2-OE1 2.7Å; Q496-E500 WeakPolarHBondContact O-CG 3.48Å; Q496-E500 PolarHBondContact O-N 2.92Å; E500-I502 VanDerWaalsContact C-N 3.3Å; E500-I502 PolarHBondContact O-N 2.58Å; E500-Q503 PolarHBondContact O-N 3.4Å; E500-D504 WeakPolarHBondContact O-CB 3.38Å; E500-D504 PolarHBondContact O-N 3.07Å
501F98.1Very high93.4Very high26 Ų2662.4 Ų62.411%0.11433%0.334CS..Hα-helixtrans-58.2-40.3178.2-173.8-78.5000112.7M493 E497 V498 R505 I553 E556 I557 H560M493-F501 HydrophobicContact CE-CB 3.89Å; M493-F501 HydrophobicContact CE-CD2 3.85Å; M493-F501 HydrophobicContact CE-CG 4.02Å; E497-F501 WeakPolarHBondContact O-CB 3.13Å; E497-F501 PolarHBondContact O-N 3.28Å; V498-F501 PolarHBondContact O-N 3.17Å; F501-R505 VanDerWaalsContact CD1-NH1 3.27Å; F501-R505 VanDerWaalsContact CD2-NH1 3.32Å; F501-R505 WeakPolarHBondContact O-CD 3.38Å; F501-R505 WeakPolarHBondContact O-CG 3.06Å; F501-R505 PolarHBondContact O-NH1 2.67Å; F501-I553 HydrophobicContact CD1-CG2 4.41Å; F501-I553 HydrophobicContact CE1-CG2 4.48Å; F501-E556 HydrophobicContact CE1-CB 4Å; F501-E556 HydrophobicContact CZ-CB 3.85Å; F501-I557 HydrophobicContact CD1-CD1 4.4Å; F501-I557 HydrophobicContact CD1-CG1 3.65Å; F501-I557 HydrophobicContact CE1-CB 4.39Å; F501-I557 HydrophobicContact CE1-CG1 3.46Å; F501-I557 VanDerWaalsContact CE1-CG1 3.46Å; F501-I557 HydrophobicContact CZ-CG1 4.24Å; F501-H560 HydrophobicContact CE2-CB 4.19Å; F501-H560 HydrophobicContact CZ-CB 4.43Å
502I98Very high91.4Very high0 Ų064.8 Ų64.80%035%0.346CS..Hα-helixtrans-73.1-46.8175.9-63.9165.6000110.1F481 V483 V498 V499 E500 D504 R505 L506 I553 I557 I580F481-I502 HydrophobicContact CD1-CG2 4.04Å; F481-I502 HydrophobicContact CD2-CD1 4.24Å; F481-I502 HydrophobicContact CD2-CG2 4.13Å; F481-I502 HydrophobicContact CE1-CB 4.24Å; F481-I502 HydrophobicContact CE1-CG2 3.63Å; F481-I502 HydrophobicContact CE2-CB 3.9Å; F481-I502 HydrophobicContact CE2-CD1 3.68Å; F481-I502 HydrophobicContact CE2-CG1 4.4Å; F481-I502 HydrophobicContact CE2-CG2 3.72Å; F481-I502 HydrophobicContact CG-CG2 4.28Å; F481-I502 HydrophobicContact CZ-CB 3.62Å; F481-I502 HydrophobicContact CZ-CD1 4.31Å; F481-I502 HydrophobicContact CZ-CG2 3.45Å; F481-I502 VanDerWaalsContact CZ-CG2 3.45Å; V483-I502 HydrophobicContact CG2-CD1 3.4Å; V483-I502 VanDerWaalsContact CG2-CD1 3.4Å; V498-I502 HydrophobicContact CG1-CD1 3.76Å; V498-I502 WeakPolarHBondContact O-CD1 3.43Å; V498-I502 VanDerWaalsContact O-CG1 3.22Å; V498-I502 WeakPolarHBondContact O-CG1 3.36Å; V498-I502 PolarHBondContact O-N 3.01Å; V499-I502 PolarHBondContact O-N 3Å; E500-I502 VanDerWaalsContact C-N 3.3Å; E500-I502 PolarHBondContact O-N 2.58Å; I502-D504 PolarHBondContact O-N 3.33Å; I502-R505 PolarHBondContact O-N 2.88Å; I502-R505 VanDerWaalsContact O-N 3.09Å; I502-L506 HydrophobicContact CG2-CD1 3.71Å; I502-L506 HydrophobicContact CG2-CG 4.07Å; I502-L506 WeakPolarHBondContact O-CG 3.48Å; I502-L506 PolarHBondContact O-N 3.25Å; I502-I553 HydrophobicContact CB-CG2 4.27Å; I502-I553 HydrophobicContact CG1-CG2 3.73Å; I502-I553 HydrophobicContact CG2-CD1 4.47Å; I502-I553 HydrophobicContact CG2-CG2 4.38Å; I502-I557 HydrophobicContact CD1-CD1 4.31Å; I502-I557 HydrophobicContact CG1-CD1 4.14Å; I502-I580 HydrophobicContact CD1-CD1 3.81Å; I502-I580 HydrophobicContact CD1-CG1 4.16Å; I502-I580 HydrophobicContact CG1-CD1 3.99Å
503Q96.1Very high89.1Confident60 Ų6069.8 Ų69.828%0.2837%0.37SS..Hα-helixtrans-61.1-43.6-177.2-175.7172.677.300112.5G402 V499 E500 R505 L506 H507G402-Q503 VanDerWaalsContact CA-NE2 3.32Å; V499-Q503 VanDerWaalsContact O-CB 3.3Å; V499-Q503 WeakPolarHBondContact O-CB 3.39Å; V499-Q503 PolarHBondContact O-N 3.19Å; E500-Q503 PolarHBondContact O-N 3.4Å; Q503-R505 PolarHBondContact O-N 3.19Å; Q503-L506 PolarHBondContact O-N 3.08Å; Q503-H507 PolarHBondContact O-N 3.21Å
504D95.7Very high86.7Confident110 Ų11076.1 Ų76.159%0.58840%0.404SS*.Hα-helixtrans-58.1-29.1176.4-92.9-5.8000112.8E500 I502E500-D504 WeakPolarHBondContact O-CB 3.38Å; E500-D504 PolarHBondContact O-N 3.07Å; I502-D504 PolarHBondContact O-N 3.33Å
505R95.8Very high84.2Confident71 Ų7177.4 Ų77.427%0.26842%0.416SS..Hα-helixtrans-91.6-29.1-179.3-68.8173171.174.1-1.4113.3F501 I502 Q503 Q549 I553 E556F501-R505 VanDerWaalsContact CD1-NH1 3.27Å; F501-R505 VanDerWaalsContact CD2-NH1 3.32Å; F501-R505 WeakPolarHBondContact O-CD 3.38Å; F501-R505 WeakPolarHBondContact O-CG 3.06Å; F501-R505 PolarHBondContact O-NH1 2.67Å; I502-R505 PolarHBondContact O-N 2.88Å; I502-R505 VanDerWaalsContact O-N 3.09Å; Q503-R505 PolarHBondContact O-N 3.19Å; R505-Q549 PolarHBondContact O-NE2 3.25Å; R505-I553 HydrophobicContact CB-CD1 3.76Å; R505-I553 HydrophobicContact CB-CG1 3.69Å; R505-I553 HydrophobicContact CG-CG1 4.42Å; R505-E556 IonicContact CZ-OE2 3.25Å; R505-E556 VanDerWaalsContact CZ-OE2 3.24Å; R505-E556 IonicContact NE-OE2 2.76Å; R505-E556 PolarHBondContact NE-OE2 3.2Å; R505-E556 IonicContact NH2-OE2 3.92Å; R505-E556 PolarHBondContact NH2-OE2 2.87Å
506L93.9Very high81.5Confident11 Ų1182.5 Ų82.56%0.05845%0.452CS..Hα-helixtrans-73-39.5171.4-70.2-179.5000111.7E480 F481 I502 Q503 P508 Q549 L550 I553E480-L506 WeakPolarHBondContact OE1-CD1 3.38Å; F481-L506 HydrophobicContact CD1-CD1 3.68Å; F481-L506 HydrophobicContact CE1-CD1 3.9Å; I502-L506 HydrophobicContact CG2-CD1 3.71Å; I502-L506 HydrophobicContact CG2-CG 4.07Å; I502-L506 WeakPolarHBondContact O-CG 3.48Å; I502-L506 PolarHBondContact O-N 3.25Å; Q503-L506 PolarHBondContact O-N 3.08Å; L506-P508 VanDerWaalsContact C-CD 3.42Å; L506-P508 VanDerWaalsContact O-CD 3.32Å; L506-P508 WeakPolarHBondContact O-CD 3.36Å; L506-Q549 HydrophobicContact CD2-CG 4.31Å; L506-Q549 PolarHBondContact O-NE2 3.07Å; L506-L550 HydrophobicContact CD2-CD2 4.08Å; L506-I553 HydrophobicContact CD2-CD1 3.74Å; L506-I553 HydrophobicContact CG-CD1 3.99Å
507H92.4Very high78.8Confident105 Ų10587.4 Ų87.449%0.48648%0.48SS..SBendtrans-121.862.8-177.1-56-75.4000113.3E480 Q503E480-H507 IonicContact OE1-CD2 3.5Å; E480-H507 PolarHBondContact OE1-CD2 3.34Å; E480-H507 IonicContact OE1-CE1 3.73Å; E480-H507 IonicContact OE1-NE2 2.69Å; E480-H507 PolarHBondContact OE1-NE2 2.93Å; E480-H507 IonicContact OE2-NE2 3.58Å; Q503-H507 PolarHBondContact O-N 3.21Å
508P86.8Confident76.3Confident83 Ų8391.7 Ų91.754%0.53950%0.498SS..  trans-58.4134.1-178.524.8-34.6000111.4L506 T510L506-P508 VanDerWaalsContact C-CD 3.42Å; L506-P508 VanDerWaalsContact O-CD 3.32Å; L506-P508 WeakPolarHBondContact O-CD 3.36Å; P508-T510 PolarHBondContact O-N 3.07Å
509P80Confident73.4Confident109 Ų10999.1 Ų99.171%0.70854%0.537SS*.  trans-62122.2-171.521.8-33000111.7I511P509-I511 PolarHBondContact O-N 3.4Å
510T75.7Confident70.5Confident123 Ų123106.1 Ų106.176%0.75558%0.58SS**  trans-64.5102.3-178.9-58.50000110.9P508 N512P508-T510 PolarHBondContact O-N 3.07Å; T510-N512 PolarHBondContact O-N 3.05Å
511I68.1Low67.7Low138 Ų138107.1 Ų107.171%0.70859%0.593SS**  trans-66.496.9175.1-57.6179.1000109.2P509 N513P509-I511 PolarHBondContact O-N 3.4Å; I511-N513 VanDerWaalsContact C-N 3.31Å; I511-N513 PolarHBondContact O-N 3.48Å
512N53.4Low65.1Low127 Ų127112.4 Ų112.468%0.67962%0.622SS**  trans-65.687.8172.2-91.1-47.4000110.4T510 N514T510-N512 PolarHBondContact O-N 3.05Å; N512-N514 PolarHBondContact O-N 3Å
513N49.7Very low62.5Low143 Ų143118.3 Ų118.377%0.76565%0.654SS**  trans-69.547.6171.6-84.4-34.8000112.9I511 S515I511-N513 VanDerWaalsContact C-N 3.31Å; I511-N513 PolarHBondContact O-N 3.48Å; N513-S515 PolarHBondContact O-N 3.12Å; N513-S515 VanDerWaalsContact O-N 3.09Å
514N46.9Very low60.1Low143 Ų143124 Ų12477%0.76568%0.68SS**  trans-85.260.1171.5-82-35.2000110.7N512N512-N514 PolarHBondContact O-N 3Å
515S46Very low57.6Low105 Ų105124.3 Ų124.373%0.73469%0.691SS**SBendtrans-146.9132.2162.9-87.30000111N513N513-S515 PolarHBondContact O-N 3.12Å; N513-S515 VanDerWaalsContact O-N 3.09Å
516S42.9Very low55Low117 Ų117128 Ų12882%0.81872%0.716SS**  trans58.182.4178.947.50000117.5
517N41.2Very low52.6Low170 Ų170133 Ų13391%0.90975%0.749SS**  -140.3117.6123.2-131.3-20.7000112.6
518K47.1Very low49.9Very low186 Ų186132.3 Ų132.381%0.80976%0.762SS**  trans-91.6132.2-178.8-76.9174.2176.9168.10109.8
519N36.6Very low47.7Very low156 Ų156133 Ų13383%0.83477%0.774SS**  trans36.3102.3149.7-65.9-10.4000117.8
520T38.8Very low45.8Very low148 Ų148135 Ų13591%0.90878%0.779SS**  -146.3113.7129.6-29.10000111.6
521T38.8Very low44.3Very low119 Ų119135.4 Ų135.473%0.7378%0.781SS**  trans-73137.5168.949.10000110.7
522N42.5Very low42.9Very low136 Ų136135.1 Ų135.173%0.72778%0.781SS**  178.2123.8126.6-90.7-24.8000114.9
523N44.3Very low42.2Very low125 Ų125136.9 Ų136.967%0.66879%0.785SS**  trans63.1117.3132.5-55.7-23.2000122.9
524H45.3Very low41.7Very low178 Ų178136 Ų13682%0.82478%0.781SS**  trans49.9113.6131.4-64.75.6000117.5
525S44.7Very low41.7Very low118 Ų118133.8 Ų133.883%0.82577%0.769SS**  -178.3147.472.839.70000110.7
526N39.8Very low41.7Very low148 Ų148137 Ų13779%0.79178%0.777SS**  trans-93.5144.3168.8-159.62.5000108.4
527P43.5Very low41.9Very low116 Ų116136.9 Ų136.975%0.75377%0.768SS**  -140.8160.9110.838-25.6000114.7
528A36.3Very low42.1Very low91 Ų91136.5 Ų136.575%0.75275%0.753SS**  trans-72176.7179.600000114.6
529A40.2Very low42.2Very low96 Ų96129.8 Ų129.879%0.79374%0.737SS**  trans89.187.6174.300000116.2
530D40.1Very low42.9Very low153 Ų153129.6 Ų129.682%0.81873%0.731SS**  -153.8126.5103.6-134.3-17.9000109.3
531V43.6Very low43.6Very low130 Ų130126.8 Ų126.879%0.78871%0.714SS**  trans-122.494.5172.8-163.10000105.6E533V531-E533 PolarHBondContact O-N 3.06Å
532N40.1Very low44.6Very low132 Ų132126.4 Ų126.471%0.70671%0.707SS**  trans-97.394.1-176.4-157.614.6000108.1N534N532-N534 PolarHBondContact O-N 3.16Å
533E37.7Very low45.3Very low165 Ų165123.3 Ų123.377%0.77169%0.687SS**  trans-66.796.7179.5-66.3174.4159.900110.2V531V531-E533 PolarHBondContact O-N 3.06Å
534N40.3Very low46Very low125 Ų125123.1 Ų123.167%0.66869%0.686SS**  trans-144.459.4168.5-83.2-43000108.8N532 N536N532-N534 PolarHBondContact O-N 3.16Å; N534-N536 VanDerWaalsContact C-N 3.32Å; N534-N536 PolarHBondContact O-N 3.28Å
535D45.4Very low47.3Very low96 Ų96120.1 Ų120.151%0.51368%0.676SS.*THydrogen-bonded Turntrans-86.47.1-174.7-89-55.3000114.9D537 R538D535-D537 VanDerWaalsContact C-N 3.35Å; D535-D537 PolarHBondContact O-N 2.93Å; D535-R538 IonicContact OD1-CZ 2.79Å; D535-R538 IonicContact OD1-NE 3.85Å; D535-R538 IonicContact OD1-NH1 3.57Å; D535-R538 PolarHBondContact OD1-NH1 2.98Å
536N45.9Very low48.9Very low171 Ų171114.9 Ų114.991%0.91464%0.639SS**THydrogen-bonded Turntrans-84.6-1.2-178.1-70.8-7.4000114.7N534N534-N536 VanDerWaalsContact C-N 3.32Å; N534-N536 PolarHBondContact O-N 3.28Å
537D48.7Very low50.9Low116 Ų116108.4 Ų108.462%0.6261%0.605SS**SBendtrans-102.5-17-175.8-159.643.2000112.7D535D535-D537 VanDerWaalsContact C-N 3.35Å; D535-D537 PolarHBondContact O-N 2.93Å
538R45.5Very low53.1Low161 Ų161105.4 Ų105.461%0.60858%0.583SS**Hα-helixtrans-71.1-40-175.3-74.7178.4162.9148-4.7113.4D535 E540 V541 D542D535-R538 IonicContact OD1-CZ 2.79Å; D535-R538 IonicContact OD1-NE 3.85Å; D535-R538 IonicContact OD1-NH1 3.57Å; D535-R538 PolarHBondContact OD1-NH1 2.98Å; R538-E540 PolarHBondContact O-N 3.5Å; R538-E540 VanDerWaalsContact O-N 3.17Å; R538-V541 PolarHBondContact O-N 2.75Å; R538-V541 VanDerWaalsContact O-N 3.14Å; R538-D542 PolarHBondContact O-N 3Å
539G47.8Very low55.9Low45 Ų45103.6 Ų103.646%0.46456%0.559SS.*Hα-helixtrans-67.9-13.7-175.800000115.4K543G539-K543 WeakPolarHBondContact O-CG 3.2Å
540E51Low58.6Low152 Ų15299 Ų9971%0.7152%0.521SS*.Hα-helixtrans-86.6-40.6171.6-167.2169162.400110.9R538 K543 L544R538-E540 PolarHBondContact O-N 3.5Å; R538-E540 VanDerWaalsContact O-N 3.17Å; E540-K543 PolarHBondContact O-N 3.42Å; E540-L544 PolarHBondContact O-N 2.92Å; E540-L544 VanDerWaalsContact O-N 3.13Å
541V53.9Low61.4Low90 Ų9094.6 Ų94.655%0.54549%0.493SS..Hα-helixtrans-64.5-45.8176.8-179.30000111.8R538 K543 L544 D545R538-V541 PolarHBondContact O-N 2.75Å; R538-V541 VanDerWaalsContact O-N 3.14Å; V541-K543 VanDerWaalsContact C-N 3.27Å; V541-K543 PolarHBondContact O-N 3.43Å; V541-L544 PolarHBondContact O-N 3.19Å; V541-D545 PolarHBondContact O-N 3.09Å; V541-D545 VanDerWaalsContact O-N 3.15Å
542D59Low63.9Low110 Ų11093.3 Ų93.359%0.58848%0.477SS*.Hα-helixtrans-64.9-31.4-178.6-63.3-25.7000112.1R538 S546R538-D542 PolarHBondContact O-N 3Å; D542-S546 PolarHBondContact O-N 2.96Å
543K58.9Low66.7Low72 Ų7287.1 Ų87.131%0.31344%0.444SS..Hα-helixtrans-74.1-38.4175.1-75.4-173.7176.5-168.50112.7A18 N19 G539 E540 V541 D545 S546 S547A18-K543 HydrophobicContact CB-CD 4.44Å; N19-K543 PolarHBondContact O-NZ 3.27Å; G539-K543 WeakPolarHBondContact O-CG 3.2Å; E540-K543 PolarHBondContact O-N 3.42Å; V541-K543 VanDerWaalsContact C-N 3.27Å; V541-K543 PolarHBondContact O-N 3.43Å; K543-D545 VanDerWaalsContact C-N 3.29Å; K543-D545 PolarHBondContact O-N 2.88Å; K543-S546 PolarHBondContact O-N 3.29Å; K543-S547 PolarHBondContact O-N 2.88Å; K543-S547 VanDerWaalsContact O-N 3.15Å
544L59.1Low69.6Low121 Ų12179.3 Ų79.363%0.63441%0.407SS*.Hα-helixtrans-61.9-39.6176.7-148.278.6000111.1E540 V541 D548E540-L544 PolarHBondContact O-N 2.92Å; E540-L544 VanDerWaalsContact O-N 3.13Å; V541-L544 PolarHBondContact O-N 3.19Å; L544-D548 VanDerWaalsContact O-CB 3.3Å; L544-D548 WeakPolarHBondContact O-CB 3.5Å; L544-D548 PolarHBondContact O-N 3.36Å
545D71Confident72.3Confident114 Ų11476 Ų7661%0.6139%0.388SS*.Hα-helixtrans-66.5-37.7177-160.241.7000112.4V541 K543 D548 Q549V541-D545 PolarHBondContact O-N 3.09Å; V541-D545 VanDerWaalsContact O-N 3.15Å; K543-D545 VanDerWaalsContact C-N 3.29Å; K543-D545 PolarHBondContact O-N 2.88Å; D545-D548 PolarHBondContact O-N 3.21Å; D545-Q549 WeakPolarHBondContact O-CB 3.4Å; D545-Q549 PolarHBondContact O-N 3.27Å
546S78.5Confident74.8Confident9 Ų975.5 Ų75.56%0.06338%0.382CS..Hα-helixtrans-61.3-52.2174-170.60000111.8S23 D542 K543 D548 Q549 L550 R582S23-S546 PolarHBondContact OG-OG 2.69Å; D542-S546 PolarHBondContact O-N 2.96Å; K543-S546 PolarHBondContact O-N 3.29Å; S546-D548 VanDerWaalsContact C-N 3.34Å; S546-D548 PolarHBondContact O-N 3.42Å; S546-Q549 WeakPolarHBondContact O-CB 3.5Å; S546-Q549 PolarHBondContact O-N 3Å; S546-Q549 VanDerWaalsContact O-N 3.1Å; S546-L550 WeakPolarHBondContact O-CG 3.5Å; S546-L550 PolarHBondContact O-N 2.98Å; S546-R582 PolarHBondContact OG-NH1 3.46Å
547S82.6Confident77.3Confident11 Ų1167.3 Ų67.38%0.07734%0.339CS..Hα-helixtrans-61.1-41.2176.7-77.50000112.3Y24 K543 Q549 L550 R551Y24-S547 PolarHBondContact O-OG 3.14Å; K543-S547 PolarHBondContact O-N 2.88Å; K543-S547 VanDerWaalsContact O-N 3.15Å; S547-Q549 PolarHBondContact O-N 3.34Å; S547-L550 PolarHBondContact O-N 2.72Å; S547-R551 PolarHBondContact O-N 3.11Å
548D90.3Very high79.7Confident54 Ų5461.8 Ų61.829%0.28931%0.309SS..Hα-helixtrans-62.6-28174.3-98.227.3000113.7L544 D545 S546 R551 K552L544-D548 VanDerWaalsContact O-CB 3.3Å; L544-D548 WeakPolarHBondContact O-CB 3.5Å; L544-D548 PolarHBondContact O-N 3.36Å; D545-D548 PolarHBondContact O-N 3.21Å; S546-D548 VanDerWaalsContact C-N 3.34Å; S546-D548 PolarHBondContact O-N 3.42Å; D548-R551 IonicContact OD1-CZ 3.62Å; D548-R551 VanDerWaalsContact OD1-CZ 3.23Å; D548-R551 IonicContact OD1-NH1 2.69Å; D548-R551 PolarHBondContact OD1-NH1 3.15Å; D548-R551 IonicContact OD1-NH2 2.72Å; D548-R551 PolarHBondContact OD1-NH2 2.82Å; D548-R551 IonicContact OD2-NH2 3.06Å; D548-R551 PolarHBondContact OD2-NH2 3.22Å; D548-K552 VanDerWaalsContact O-CG 3.31Å; D548-K552 WeakPolarHBondContact O-CG 3.11Å; D548-K552 PolarHBondContact O-NZ 3.29Å
549Q94.8Very high82.2Confident52 Ų5259 Ų5924%0.24331%0.306CS..Hα-helixtrans-75.2-50173.1-171.6177.718.500110.2R505 L506 D545 S546 S547 R551 K552 I553R505-Q549 PolarHBondContact O-NE2 3.25Å; L506-Q549 HydrophobicContact CD2-CG 4.31Å; L506-Q549 PolarHBondContact O-NE2 3.07Å; D545-Q549 WeakPolarHBondContact O-CB 3.4Å; D545-Q549 PolarHBondContact O-N 3.27Å; S546-Q549 WeakPolarHBondContact O-CB 3.5Å; S546-Q549 PolarHBondContact O-N 3Å; S546-Q549 VanDerWaalsContact O-N 3.1Å; S547-Q549 PolarHBondContact O-N 3.34Å; Q549-R551 VanDerWaalsContact C-N 3.33Å; Q549-R551 PolarHBondContact O-N 2.71Å; Q549-K552 PolarHBondContact O-N 2.97Å; Q549-I553 HydrophobicContact CG-CD1 4.23Å; Q549-I553 WeakPolarHBondContact O-CG1 3.32Å; Q549-I553 PolarHBondContact O-N 3.47Å; Q549-I553 VanDerWaalsContact O-N 3.12Å
550L97.2Very high84.5Confident0 Ų062.7 Ų62.70%031%0.311CS..Hα-helixtrans-56.4-44.1178.4-65.1174.9000112L506 S546 S547 K552 I553 C554 I580 R582L506-L550 HydrophobicContact CD2-CD2 4.08Å; S546-L550 WeakPolarHBondContact O-CG 3.5Å; S546-L550 PolarHBondContact O-N 2.98Å; S547-L550 PolarHBondContact O-N 2.72Å; L550-K552 VanDerWaalsContact C-N 3.34Å; L550-K552 PolarHBondContact O-N 3.42Å; L550-I553 WeakPolarHBondContact O-CB 3.34Å; L550-I553 PolarHBondContact O-N 2.96Å; L550-I553 VanDerWaalsContact O-N 3.08Å; L550-C554 PolarHBondContact O-N 3.28Å; L550-C554 PolarHBondContact O-SG 3.3Å; L550-I580 HydrophobicContact CD2-CB 4.39Å; L550-I580 HydrophobicContact CD2-CG2 3.81Å; L550-R582 HydrophobicContact CD1-CB 3.9Å; L550-R582 HydrophobicContact CD2-CB 4.25Å
551R97.3Very high86.7Confident61 Ų6155.7 Ų55.723%0.2328%0.279CS..Hα-helixtrans-58.7-42.2177.6-170.9174.861.7-103.3-2.7113.3D16 S25 S547 D548 Q549 I553 C554 H555D16-R551 WeakPolarHBondContact OD2-CD 3.34Å; D16-R551 IonicContact OD2-CZ 3.55Å; D16-R551 IonicContact OD2-NE 2.77Å; D16-R551 IonicContact OD2-NH1 3.48Å; D16-R551 PolarHBondContact OD2-NH1 3Å; S25-R551 WeakPolarHBondContact OG-CA 3.21Å; S25-R551 WeakPolarHBondContact OG-CB 3.43Å; S25-R551 PolarHBondContact OG-N 3.26Å; S547-R551 PolarHBondContact O-N 3.11Å; D548-R551 IonicContact OD1-CZ 3.62Å; D548-R551 VanDerWaalsContact OD1-CZ 3.23Å; D548-R551 IonicContact OD1-NH1 2.69Å; D548-R551 PolarHBondContact OD1-NH1 3.15Å; D548-R551 IonicContact OD1-NH2 2.72Å; D548-R551 PolarHBondContact OD1-NH2 2.82Å; D548-R551 IonicContact OD2-NH2 3.06Å; D548-R551 PolarHBondContact OD2-NH2 3.22Å; Q549-R551 VanDerWaalsContact C-N 3.33Å; Q549-R551 PolarHBondContact O-N 2.71Å; R551-I553 VanDerWaalsContact C-N 3.33Å; R551-C554 PolarHBondContact O-N 3.35Å; R551-H555 PolarHBondContact O-CD2 2.94Å; R551-H555 PolarHBondContact O-N 2.9Å
552K97.2Very high88.8Confident102 Ų10253.1 Ų53.144%0.44326%0.262SS..Hα-helixtrans-64.4-40.2176.1-66.4174.7-166.697.10110.9D548 Q549 L550 H555 E556D548-K552 VanDerWaalsContact O-CG 3.31Å; D548-K552 WeakPolarHBondContact O-CG 3.11Å; D548-K552 PolarHBondContact O-NZ 3.29Å; Q549-K552 PolarHBondContact O-N 2.97Å; L550-K552 VanDerWaalsContact C-N 3.34Å; L550-K552 PolarHBondContact O-N 3.42Å; K552-H555 PolarHBondContact O-N 2.85Å; K552-E556 WeakPolarHBondContact O-CG 3.4Å; K552-E556 PolarHBondContact O-N 2.9Å
553I98.1Very high90.6Very high3 Ų348.5 Ų48.52%0.01524%0.239CC..Hα-helixtrans-62.1-47.7176.8-60.8168.1000110.4F501 I502 R505 L506 Q549 L550 R551 H555 E556 I557 I580F501-I553 HydrophobicContact CD1-CG2 4.41Å; F501-I553 HydrophobicContact CE1-CG2 4.48Å; I502-I553 HydrophobicContact CB-CG2 4.27Å; I502-I553 HydrophobicContact CG1-CG2 3.73Å; I502-I553 HydrophobicContact CG2-CD1 4.47Å; I502-I553 HydrophobicContact CG2-CG2 4.38Å; R505-I553 HydrophobicContact CB-CD1 3.76Å; R505-I553 HydrophobicContact CB-CG1 3.69Å; R505-I553 HydrophobicContact CG-CG1 4.42Å; L506-I553 HydrophobicContact CD2-CD1 3.74Å; L506-I553 HydrophobicContact CG-CD1 3.99Å; Q549-I553 HydrophobicContact CG-CD1 4.23Å; Q549-I553 WeakPolarHBondContact O-CG1 3.32Å; Q549-I553 PolarHBondContact O-N 3.47Å; Q549-I553 VanDerWaalsContact O-N 3.12Å; L550-I553 WeakPolarHBondContact O-CB 3.34Å; L550-I553 PolarHBondContact O-N 2.96Å; L550-I553 VanDerWaalsContact O-N 3.08Å; R551-I553 VanDerWaalsContact C-N 3.33Å; I553-H555 VanDerWaalsContact C-N 3.31Å; I553-H555 PolarHBondContact O-N 3.32Å; I553-E556 PolarHBondContact O-N 3.4Å; I553-I557 HydrophobicContact CG2-CD1 4.23Å; I553-I557 WeakPolarHBondContact O-CG1 3.36Å; I553-I557 PolarHBondContact O-N 3.46Å; I553-I580 HydrophobicContact CB-CD1 4.19Å; I553-I580 HydrophobicContact CG2-CD1 3.75Å
554C98Very high92.3Very high0 Ų051 Ų510%026%0.262CS..Hα-helixtrans-56.7-42.4174.5-64.70000112.6C27 L550 R551 I557 F558 I580C27-C554 HydrophobicContact CB-CB 3.64Å; L550-C554 PolarHBondContact O-N 3.28Å; L550-C554 PolarHBondContact O-SG 3.3Å; R551-C554 PolarHBondContact O-N 3.35Å; C554-I557 PolarHBondContact O-N 3.22Å; C554-F558 PolarHBondContact O-N 3.31Å; C554-I580 VanDerWaalsContact SG-CD1 3.54Å
555H98.2Very high93.9Very high56 Ų5648.4 Ų48.426%0.25925%0.249SC..Hα-helixtrans-64.3-43.3177.6-74.9-152.6000111.8K12 S14 C27 R551 K552 I553 F558 D559K12-H555 HydrophobicContact CD-CB 3.87Å; K12-H555 WeakPolarHBondContact CE-O 3.43Å; S14-H555 PolarHBondContact OG-NE2 3.34Å; C27-H555 VanDerWaalsContact SG-CD2 3.56Å; R551-H555 PolarHBondContact O-CD2 2.94Å; R551-H555 PolarHBondContact O-N 2.9Å; K552-H555 PolarHBondContact O-N 2.85Å; I553-H555 VanDerWaalsContact C-N 3.31Å; I553-H555 PolarHBondContact O-N 3.32Å; H555-F558 PolarHBondContact O-N 3.46Å; H555-D559 PolarHBondContact O-N 2.93Å
556E98.1Very high94.9Very high85 Ų8545.3 Ų45.340%0.39724%0.235SC..Hα-helixtrans-68.3-32.5178.5-72.9-176.3-136.200112.9F501 R505 K552 I553 D559 H560F501-E556 HydrophobicContact CE1-CB 4Å; F501-E556 HydrophobicContact CZ-CB 3.85Å; R505-E556 IonicContact CZ-OE2 3.25Å; R505-E556 VanDerWaalsContact CZ-OE2 3.24Å; R505-E556 IonicContact NE-OE2 2.76Å; R505-E556 PolarHBondContact NE-OE2 3.2Å; R505-E556 IonicContact NH2-OE2 3.92Å; R505-E556 PolarHBondContact NH2-OE2 2.87Å; K552-E556 WeakPolarHBondContact O-CG 3.4Å; K552-E556 PolarHBondContact O-N 2.9Å; I553-E556 PolarHBondContact O-N 3.4Å; E556-D559 PolarHBondContact O-N 2.67Å; E556-H560 WeakPolarHBondContact O-CB 3.49Å; E556-H560 PolarHBondContact O-N 2.92Å
557I98.4Very high95.3Very high0 Ų051.2 Ų51.20%027%0.265CS..Hα-helixtrans-60.1-48.8171-68.7169.4000109.4V489 M493 F501 I502 I553 C554 D559 H560 C561 I580V489-I557 HydrophobicContact CG1-CG2 3.88Å; V489-I557 HydrophobicContact CG2-CG2 4.38Å; M493-I557 HydrophobicContact SD-CG2 4.37Å; F501-I557 HydrophobicContact CD1-CD1 4.4Å; F501-I557 HydrophobicContact CD1-CG1 3.65Å; F501-I557 HydrophobicContact CE1-CB 4.39Å; F501-I557 HydrophobicContact CE1-CG1 3.46Å; F501-I557 VanDerWaalsContact CE1-CG1 3.46Å; F501-I557 HydrophobicContact CZ-CG1 4.24Å; I502-I557 HydrophobicContact CD1-CD1 4.31Å; I502-I557 HydrophobicContact CG1-CD1 4.14Å; I553-I557 HydrophobicContact CG2-CD1 4.23Å; I553-I557 WeakPolarHBondContact O-CG1 3.36Å; I553-I557 PolarHBondContact O-N 3.46Å; C554-I557 PolarHBondContact O-N 3.22Å; I557-D559 PolarHBondContact O-N 3.41Å; I557-H560 WeakPolarHBondContact O-CA 3.33Å; I557-H560 WeakPolarHBondContact O-CB 3.39Å; I557-H560 PolarHBondContact O-N 3.34Å; I557-C561 PolarHBondContact O-N 3.4Å; I557-C561 PolarHBondContact O-SG 2.87Å; I557-I580 HydrophobicContact CD1-CD1 4.16Å
558F98.2Very high95.5Very high0 Ų053.9 Ų53.90%030%0.295CS..Hα-helixtrans-65.7-36.9-179.2-74.58.2000113.1K12 C27 M29 V489 C554 H555 H560 L562 M576 C578K12-F558 HydrophobicContact CD-CB 4.37Å; K12-F558 HydrophobicContact CD-CD2 4.25Å; K12-F558 VanDerWaalsContact CE-CB 3.49Å; K12-F558 HydrophobicContact CG-CD2 4.44Å; C27-F558 HydrophobicContact CB-CD2 4.5Å; C27-F558 HydrophobicContact CB-CE2 3.86Å; C27-F558 HydrophobicContact CB-CZ 4.08Å; C27-F558 VanDerWaalsContact O-CZ 3.26Å; C27-F558 WeakPolarHBondContact O-CZ 3.45Å; C27-F558 WeakPolarHBondContact SG-CE2 3.31Å; M29-F558 HydrophobicContact CB-CD2 3.53Å; M29-F558 HydrophobicContact CB-CE2 3.73Å; M29-F558 HydrophobicContact CE-CB 3.83Å; M29-F558 HydrophobicContact CE-CD2 4.27Å; M29-F558 HydrophobicContact CE-CG 4.31Å; M29-F558 HydrophobicContact SD-CB 4.32Å; M29-F558 HydrophobicContact SD-CD2 4.33Å; V489-F558 HydrophobicContact CG2-CD1 4.37Å; V489-F558 HydrophobicContact CG2-CE1 3.94Å; C554-F558 PolarHBondContact O-N 3.31Å; H555-F558 PolarHBondContact O-N 3.46Å; F558-H560 PolarHBondContact O-N 3.23Å; F558-L562 VanDerWaalsContact O-CB 3.27Å; F558-L562 WeakPolarHBondContact O-CB 3.47Å; F558-L562 PolarHBondContact O-N 3.19Å; F558-M576 HydrophobicContact CB-SD 4.48Å; F558-M576 HydrophobicContact CD1-CB 4.05Å; F558-M576 HydrophobicContact CD1-SD 4.3Å; F558-M576 HydrophobicContact CD2-CB 4.28Å; F558-M576 HydrophobicContact CE1-CB 3.8Å; F558-M576 HydrophobicContact CE2-CB 4.02Å; F558-M576 WeakPolarHBondContact CE2-O 3.37Å; F558-M576 HydrophobicContact CG-CB 4.29Å; F558-M576 HydrophobicContact CG-SD 4.39Å; F558-M576 VanDerWaalsContact CZ-C 3.48Å; F558-M576 HydrophobicContact CZ-CB 3.78Å; F558-M576 VanDerWaalsContact CZ-O 3.23Å; F558-M576 WeakPolarHBondContact CZ-O 3.25Å; F558-C578 HydrophobicContact CE1-CB 3.59Å; F558-C578 HydrophobicContact CZ-CB 3.97Å
559D97.7Very high95.4Very high101 Ų10157 Ų5754%0.5431%0.312SS..Hα-helixtrans-70-17.6173.1-71.1-33.6000112.8K12 H555 E556 I557K12-D559 IonicContact NZ-OD1 3.19Å; K12-D559 PolarHBondContact NZ-OD1 3.48Å; K12-D559 IonicContact NZ-OD2 2.73Å; K12-D559 PolarHBondContact NZ-OD2 2.88Å; K12-D559 VanDerWaalsContact NZ-OD2 3.17Å; H555-D559 PolarHBondContact O-N 2.93Å; E556-D559 PolarHBondContact O-N 2.67Å; I557-D559 PolarHBondContact O-N 3.41Å
560H97.3Very high95.2Very high123 Ų12355.1 Ų55.157%0.56931%0.306SS*.Hα-helixtrans-86.3-40.9173.3-164.969.8000112.5F501 E556 I557 F558F501-H560 HydrophobicContact CE2-CB 4.19Å; F501-H560 HydrophobicContact CZ-CB 4.43Å; E556-H560 WeakPolarHBondContact O-CB 3.49Å; E556-H560 PolarHBondContact O-N 2.92Å; I557-H560 WeakPolarHBondContact O-CA 3.33Å; I557-H560 WeakPolarHBondContact O-CB 3.39Å; I557-H560 PolarHBondContact O-N 3.34Å; F558-H560 PolarHBondContact O-N 3.23Å
561C97.6Very high95Very high6 Ų657.8 Ų57.84%0.04132%0.322CS..Hα-helixtrans-79.2-27.5-178.5-59.80000113.9I557 A563 G572 M576I557-C561 PolarHBondContact O-N 3.4Å; I557-C561 PolarHBondContact O-SG 2.87Å; C561-A563 PolarHBondContact O-N 3.13Å; C561-G572 WeakPolarHBondContact O-CA 3.48Å; C561-M576 HydrophobicContact CB-SD 3.91Å
562L97.3Very high94.9Very high35 Ų3555 Ų5518%0.18331%0.313CS..SBendtrans-63.7121.5-175.9178.967000112.4P8 T10 M29 F558 M576P8-L562 HydrophobicContact CB-CD1 4.09Å; P8-L562 HydrophobicContact CG-CD1 4.49Å; P8-L562 HydrophobicContact CG-CD2 4.42Å; T10-L562 HydrophobicContact CG2-CD2 3.55Å; M29-L562 HydrophobicContact CE-CB 4.2Å; M29-L562 HydrophobicContact CE-CD1 4.25Å; M29-L562 HydrophobicContact CE-CD2 4.32Å; M29-L562 HydrophobicContact CE-CG 4.49Å; F558-L562 VanDerWaalsContact O-CB 3.27Å; F558-L562 WeakPolarHBondContact O-CB 3.47Å; F558-L562 PolarHBondContact O-N 3.19Å; L562-M576 HydrophobicContact CB-CE 4.23Å; L562-M576 HydrophobicContact CD1-CE 3.92Å
563A96Very high94.8Very high14 Ų1450.2 Ų50.212%0.11629%0.292CS..  trans-66.5141.7177.300000112.2W32 C561 N565 T571 G572W32-A563 PolarHBondContact NE1-O 3.18Å; C561-A563 PolarHBondContact O-N 3.13Å; A563-N565 VanDerWaalsContact C-N 3.27Å; A563-N565 WeakPolarHBondContact CB-O 3.43Å; A563-N565 PolarHBondContact O-N 2.79Å; A563-T571 WeakPolarHBondContact CB-O 3.48Å; A563-G572 WeakPolarHBondContact CB-O 3.34Å; A563-G572 PolarHBondContact N-O 3.4Å
564P94.5Very high94.7Very high123 Ų12350.9 Ų50.980%0.79930%0.296SS*.SBendtrans-72.2-20.9179.330.1-35.5000113.4
565N92.8Very high94.7Very high68 Ų6850.9 Ų50.936%0.36430%0.296SS..SBendtrans-156.5170.9176.855.8-0.8000109.1W32 A563 D567W32-N565 VanDerWaalsContact CZ2-CA 3.47Å; A563-N565 VanDerWaalsContact C-N 3.27Å; A563-N565 WeakPolarHBondContact CB-O 3.43Å; A563-N565 PolarHBondContact O-N 2.79Å; N565-D567 VanDerWaalsContact C-N 3.25Å; N565-D567 PolarHBondContact ND2-OD2 3.49Å; N565-D567 PolarHBondContact O-N 2.72Å
566T91.9Very high94.7Very high49 Ų4948.2 Ų48.230%0.30128%0.283SS..SBendtrans-88.516.2175.758.20000113.3Y4 W32 G568Y4-T566 HydrophobicContact CD1-CG2 4.37Å; Y4-T566 HydrophobicContact CD2-CG2 3.72Å; Y4-T566 HydrophobicContact CE2-CG2 4.39Å; Y4-T566 HydrophobicContact CG-CG2 3.72Å; W32-T566 HydrophobicContact CB-CG2 4.14Å; W32-T566 HydrophobicContact CD2-CG2 3.64Å; W32-T566 HydrophobicContact CE3-CG2 3.44Å; W32-T566 VanDerWaalsContact CE3-CG2 3.44Å; W32-T566 HydrophobicContact CG-CG2 4Å; W32-T566 HydrophobicContact CZ3-CG2 3.97Å; T566-G568 PolarHBondContact O-N 3.3Å
567D87Confident94.7Very high132 Ų13244.1 Ų44.171%0.70626%0.264SS*.  trans-88.484.7-175.4-61-40.2000109.7N565N565-D567 VanDerWaalsContact C-N 3.25Å; N565-D567 PolarHBondContact ND2-OD2 3.49Å; N565-D567 PolarHBondContact O-N 2.72Å
568G86.8Confident94.7Very high68 Ų6844.1 Ų44.170%0.70126%0.264SS*.SBendtrans176.9-150.9-177.900000114.2T566 G570T566-G568 PolarHBondContact O-N 3.3Å; G568-G570 VanDerWaalsContact C-N 3.3Å
569D89.2Confident94.8Very high119 Ų11944.1 Ų44.164%0.63626%0.264SS*.SBendtrans-88.29.2175.656.616.1000113.4M1 T571M1-D569 WeakPolarHBondContact CE-O 3.32Å; D569-T571 VanDerWaalsContact C-N 3.35Å; D569-T571 WeakPolarHBondContact OD1-CB 3.27Å; D569-T571 PolarHBondContact OD1-N 3.14Å; D569-T571 PolarHBondContact OD1-OG1 3.41Å
570G90.6Very high94.8Very high13 Ų1339.3 Ų39.313%0.13424%0.239CC..SBendtrans86.8-5.6-177.900000114.9G568 G572 C573G568-G570 VanDerWaalsContact C-N 3.3Å; G570-G572 PolarHBondContact O-N 3.07Å; G570-C573 WeakPolarHBondContact O-CB 3.41Å; G570-C573 PolarHBondContact O-N 2.94Å
571T93.5Very high94.9Very high55 Ų5533.5 Ų33.534%0.33721%0.212SC..THydrogen-bonded Turntrans-53.9135.2173.8-55.10000110.5N491 A563 D569 C573N491-T571 HydrophobicContact CB-CG2 4.41Å; N491-T571 WeakPolarHBondContact O-CG2 3.42Å; A563-T571 WeakPolarHBondContact CB-O 3.48Å; D569-T571 VanDerWaalsContact C-N 3.35Å; D569-T571 WeakPolarHBondContact OD1-CB 3.27Å; D569-T571 PolarHBondContact OD1-N 3.14Å; D569-T571 PolarHBondContact OD1-OG1 3.41Å; T571-C573 PolarHBondContact O-N 3.13Å; T571-C573 VanDerWaalsContact O-N 3.13Å
572G94.8Very high94.9Very high2 Ų235.7 Ų35.72%0.02122%0.219CC..THydrogen-bonded Turntrans67.85.1-17800000115.8C561 A563 G570C561-G572 WeakPolarHBondContact O-CA 3.48Å; A563-G572 WeakPolarHBondContact CB-O 3.34Å; A563-G572 PolarHBondContact N-O 3.4Å; G570-G572 PolarHBondContact O-N 3.07Å
573C95.8Very high94.8Very high2 Ų234.9 Ų34.91%0.01421%0.214CC..  trans-95.14177.3-57.80000113.4Y4 W32 G570 T571Y4-C573 HydrophobicContact CD1-CB 4.25Å; Y4-C573 HydrophobicContact CE1-CB 3.55Å; W32-C573 HydrophobicContact CB-CB 4.19Å; W32-C573 WeakPolarHBondContact CB-O 3.05Å; W32-C573 HydrophobicContact CG-CB 4.45Å; G570-C573 WeakPolarHBondContact O-CB 3.41Å; G570-C573 PolarHBondContact O-N 2.94Å; T571-C573 PolarHBondContact O-N 3.13Å; T571-C573 VanDerWaalsContact O-N 3.13Å
574D95.8Very high94.5Very high17 Ų1736.5 Ų36.59%0.09122%0.221CC..SBendtrans-94.3175.7-170.8-129-55.3000115R33R33-D574 IonicContact CZ-OD1 3.88Å; R33-D574 IonicContact CZ-OD2 3.12Å; R33-D574 VanDerWaalsContact CZ-OD2 3.23Å; R33-D574 VanDerWaalsContact NE-CG 3.29Å; R33-D574 IonicContact NE-OD1 2.69Å; R33-D574 PolarHBondContact NE-OD1 2.9Å; R33-D574 IonicContact NE-OD2 3.54Å; R33-D574 PolarHBondContact NE-OD2 2.79Å; R33-D574 IonicContact NH1-OD1 2.91Å; R33-D574 IonicContact NH2-OD1 2.75Å; R33-D574 PolarHBondContact NH2-OD1 2.74Å; R33-D574 IonicContact NH2-OD2 2.82Å; R33-D574 PolarHBondContact NH2-OD2 3.08Å
575N97.4Very high94Very high0 Ų035.9 Ų35.90%021%0.211CC..  trans-60.4148.7157.2-68162.5000109.7Q30 R33 H35 Q36 E37 D38Q30-N575 PolarHBondContact O-ND2 2.95Å; R33-N575 WeakPolarHBondContact CB-ND2 3.27Å; H35-N575 PolarHBondContact O-ND2 3.28Å; H35-N575 PolarHBondContact O-OD1 3.1Å; Q36-N575 PolarHBondContact OE1-ND2 3.01Å; Q36-N575 PolarHBondContact OE1-OD1 3.47Å; E37-N575 WeakPolarHBondContact CB-OD1 3.49Å; E37-N575 PolarHBondContact N-OD1 2.83Å; D38-N575 WeakPolarHBondContact OD1-CB 3.41Å
576M98.2Very high93.7Very high0 Ų033.7 Ų33.70%020%0.199CC..EExtended strand (participates in β ladder)trans-135.8121.5-179.2-82.8171.3-95.600109.7S28 M29 F558 C561 L562S28-M576 CarbonylContact C-O 3.54Å; S28-M576 VanDerWaalsContact CA-O 3.24Å; S28-M576 WeakPolarHBondContact CA-O 3.25Å; M29-M576 HydrophobicContact CE-CE 3.41Å; M29-M576 VanDerWaalsContact CE-CE 3.41Å; M29-M576 HydrophobicContact CE-SD 3.83Å; M29-M576 PolarHBondContact N-O 3.41Å; M29-M576 PolarHBondContact O-N 2.77Å; F558-M576 HydrophobicContact CB-SD 4.48Å; F558-M576 HydrophobicContact CD1-CB 4.05Å; F558-M576 HydrophobicContact CD1-SD 4.3Å; F558-M576 HydrophobicContact CD2-CB 4.28Å; F558-M576 HydrophobicContact CE1-CB 3.8Å; F558-M576 HydrophobicContact CE2-CB 4.02Å; F558-M576 WeakPolarHBondContact CE2-O 3.37Å; F558-M576 HydrophobicContact CG-CB 4.29Å; F558-M576 HydrophobicContact CG-SD 4.39Å; F558-M576 VanDerWaalsContact CZ-C 3.48Å; F558-M576 HydrophobicContact CZ-CB 3.78Å; F558-M576 VanDerWaalsContact CZ-O 3.23Å; F558-M576 WeakPolarHBondContact CZ-O 3.25Å; C561-M576 HydrophobicContact CB-SD 3.91Å; L562-M576 HydrophobicContact CB-CE 4.23Å; L562-M576 HydrophobicContact CD1-CE 3.92Å
577T98.7Very high93Very high0 Ų033.3 Ų33.30%020%0.197CC..EExtended strand (participates in β ladder)trans-135129.7173.1-69.20000109.5C27 S28 D38 H40 V57 A485 C486C27-T577 CarbonylContact O-C 3.55Å; C27-T577 VanDerWaalsContact O-CA 3.3Å; C27-T577 WeakPolarHBondContact O-CA 3.43Å; S28-T577 WeakPolarHBondContact OG-CG2 3.39Å; S28-T577 PolarHBondContact OG-OG1 3.47Å; D38-T577 VanDerWaalsContact CB-OG1 3.23Å; D38-T577 WeakPolarHBondContact CB-OG1 3.39Å; D38-T577 VanDerWaalsContact CG-OG1 3.32Å; D38-T577 WeakPolarHBondContact OD2-CB 3.3Å; D38-T577 PolarHBondContact OD2-N 3.11Å; D38-T577 PolarHBondContact OD2-OG1 2.9Å; H40-T577 HydrophobicContact CB-CG2 3.92Å; V57-T577 HydrophobicContact CG1-CG2 3.98Å; V57-T577 HydrophobicContact CG2-CG2 4.15Å; A485-T577 WeakPolarHBondContact CA-O 3.44Å; A485-T577 VanDerWaalsContact CB-O 3.29Å; A485-T577 WeakPolarHBondContact CB-O 3.43Å; C486-T577 PolarHBondContact N-O 2.69Å; C486-T577 VanDerWaalsContact N-O 3.09Å; C486-T577 PolarHBondContact SG-N 2.84Å
578C98.6Very high91.7Very high0 Ų028.1 Ų28.10%018%0.175CC..EExtended strand (participates in β ladder)trans-143.7138.3-176.5176.20000110.6S26 C27 I484 A485 V489 F558S26-C578 CarbonylContact C-O 3.52Å; S26-C578 VanDerWaalsContact CA-O 3.3Å; S26-C578 WeakPolarHBondContact CA-O 3.15Å; C27-C578 PolarHBondContact N-O 3.24Å; C27-C578 PolarHBondContact O-N 3.01Å; I484-C578 CarbonylContact O-C 3.55Å; I484-C578 WeakPolarHBondContact O-CA 3.41Å; A485-C578 HydrophobicContact CB-CB 3.98Å; V489-C578 HydrophobicContact CG2-CB 4.37Å; F558-C578 HydrophobicContact CE1-CB 3.59Å; F558-C578 HydrophobicContact CZ-CB 3.97Å
579I98.8Very high90Very high0 Ų030.2 Ų30.20%016%0.162CC..EExtended strand (participates in β ladder)trans-122.8127.7174.6-49.2172.5000107.7S25 H40 F55 A56 V57 V483 I484 V581S25-I579 WeakPolarHBondContact O-CA 3.27Å; H40-I579 HydrophobicContact CB-CD1 4.29Å; F55-I579 HydrophobicContact CB-CD1 4.47Å; F55-I579 HydrophobicContact CD1-CG2 4.05Å; A56-I579 WeakPolarHBondContact O-CD1 3.13Å; V57-I579 HydrophobicContact CG2-CD1 3.68Å; V57-I579 HydrophobicContact CG2-CG1 3.93Å; V483-I579 CarbonylContact C-O 3.51Å; V483-I579 WeakPolarHBondContact CA-O 3.3Å; I484-I579 HydrophobicContact CB-CB 4.44Å; I484-I579 PolarHBondContact N-O 3.47Å; I484-I579 PolarHBondContact O-N 3.13Å; I579-V581 HydrophobicContact CG2-CG2 3.86Å
580I98.7Very high88.1Confident0 Ų029 Ų290%016%0.159CC..EExtended strand (participates in β ladder)trans-112.2120168-53173.4000108Y24 S25 F481 I502 L550 I553 C554 I557Y24-I580 CarbonylContact C-O 3.54Å; Y24-I580 WeakPolarHBondContact CA-O 3.44Å; Y24-I580 WeakPolarHBondContact CB-O 3.24Å; S25-I580 PolarHBondContact N-O 3.16Å; S25-I580 PolarHBondContact O-N 3.04Å; F481-I580 HydrophobicContact CB-CG2 4.32Å; F481-I580 HydrophobicContact CD2-CG2 4.42Å; I502-I580 HydrophobicContact CD1-CD1 3.81Å; I502-I580 HydrophobicContact CD1-CG1 4.16Å; I502-I580 HydrophobicContact CG1-CD1 3.99Å; L550-I580 HydrophobicContact CD2-CB 4.39Å; L550-I580 HydrophobicContact CD2-CG2 3.81Å; I553-I580 HydrophobicContact CB-CD1 4.19Å; I553-I580 HydrophobicContact CG2-CD1 3.75Å; C554-I580 VanDerWaalsContact SG-CD1 3.54Å; I557-I580 HydrophobicContact CD1-CD1 4.16Å
581V98.3Very high86.1Confident0 Ų034.4 Ų34.40%018%0.18CC..EExtended strand (participates in β ladder)trans-110.5106.9176.9-177.20000108.7L22 S23 F55 F481 L482 I579 F583L22-V581 HydrophobicContact CB-CG1 4.16Å; L22-V581 HydrophobicContact CD2-CG1 3.58Å; L22-V581 HydrophobicContact CG-CG1 4.34Å; S23-V581 CarbonylContact O-C 3.52Å; F55-V581 HydrophobicContact CD1-CG2 3.76Å; F55-V581 HydrophobicContact CD2-CG2 4Å; F55-V581 HydrophobicContact CE1-CG2 3.72Å; F55-V581 HydrophobicContact CE2-CG1 4.02Å; F55-V581 HydrophobicContact CE2-CG2 3.95Å; F55-V581 HydrophobicContact CG-CG2 3.91Å; F55-V581 HydrophobicContact CZ-CG1 4.05Å; F55-V581 HydrophobicContact CZ-CG2 3.82Å; F481-V581 CarbonylContact C-O 3.47Å; F481-V581 WeakPolarHBondContact CA-O 3.2Å; F481-V581 WeakPolarHBondContact CB-O 3.26Å; L482-V581 HydrophobicContact CB-CB 4.34Å; L482-V581 PolarHBondContact N-O 3.17Å; L482-V581 PolarHBondContact O-N 2.92Å; I579-V581 HydrophobicContact CG2-CG2 3.86Å; V581-F583 HydrophobicContact CG1-CE1 4.15Å
582R97.4Very high83.6Confident53 Ų5334.7 Ų34.720%0.218%0.176CC..EExtended strand (participates in β ladder)trans-87.8137.1178.1-174.8-173.4-175.8174.38.7111.3L22 S23 S546 L550 D584L22-R582 CarbonylContact C-O 3.47Å; L22-R582 WeakPolarHBondContact CA-O 2.77Å; L22-R582 WeakPolarHBondContact CB-O 3.2Å; S23-R582 PolarHBondContact N-O 3.41Å; S23-R582 PolarHBondContact O-N 2.88Å; S546-R582 PolarHBondContact OG-NH1 3.46Å; L550-R582 HydrophobicContact CD1-CB 3.9Å; L550-R582 HydrophobicContact CD2-CB 4.25Å; R582-D584 WeakPolarHBondContact CD-OD1 3.27Å; R582-D584 IonicContact NE-OD1 3.71Å
583F95.4Very high81.1Confident18 Ų1841 Ų418%0.07920%0.2CC..EExtended strand (participates in β ladder)trans-93.4101.7176.4-59.3-46.6000110.7L22 L377 L398 L474 D479 E480 L482 V581 L586L22-F583 HydrophobicContact CB-CD1 4.39Å; L377-F583 HydrophobicContact CD2-CE1 3.6Å; L377-F583 HydrophobicContact CD2-CZ 4.1Å; L398-F583 HydrophobicContact CD1-CE2 3.74Å; L474-F583 HydrophobicContact CD1-CD1 4.27Å; L474-F583 HydrophobicContact CD1-CD2 4.49Å; L474-F583 HydrophobicContact CD1-CE1 3.81Å; L474-F583 HydrophobicContact CD1-CE2 4.04Å; L474-F583 HydrophobicContact CD1-CZ 3.68Å; L474-F583 HydrophobicContact CD2-CE2 4.15Å; L474-F583 HydrophobicContact CD2-CZ 4.3Å; D479-F583 HydrophobicContact CB-CD2 4.19Å; D479-F583 HydrophobicContact CB-CE2 4.48Å; E480-F583 PolarHBondContact O-N 3.01Å; L482-F583 HydrophobicContact CB-CE2 4.31Å; L482-F583 HydrophobicContact CB-CZ 3.91Å; V581-F583 HydrophobicContact CG1-CE1 4.15Å; F583-L586 HydrophobicContact CB-CD1 3.72Å; F583-L586 HydrophobicContact CB-CD2 4.45Å; F583-L586 HydrophobicContact CB-CG 3.87Å; F583-L586 HydrophobicContact CD1-CD1 4.49Å; F583-L586 HydrophobicContact CD1-CD2 4.14Å; F583-L586 HydrophobicContact CD1-CG 4.47Å; F583-L586 HydrophobicContact CD2-CD1 4.25Å; F583-L586 HydrophobicContact CG-CD1 3.9Å; F583-L586 HydrophobicContact CG-CD2 4.35Å; F583-L586 HydrophobicContact CG-CG 4.23Å
584D90Very high78.8Confident48 Ų4846.8 Ų46.826%0.25723%0.227SC..SBendtrans-87-41.4-174.2-63.1-44.7000112.9W21 S23 R582W21-D584 PolarHBondContact O-N 2.68Å; S23-D584 WeakPolarHBondContact CB-OD2 3.29Å; S23-D584 PolarHBondContact N-OD2 3.18Å; S23-D584 VanDerWaalsContact OG-CG 3.31Å; S23-D584 PolarHBondContact OG-OD1 2.97Å; S23-D584 PolarHBondContact OG-OD2 3.02Å; R582-D584 WeakPolarHBondContact CD-OD1 3.27Å; R582-D584 IonicContact NE-OD1 3.71Å
585N84.6Confident76.3Confident110 Ų11049.7 Ų49.759%0.58824%0.242SC*.SBendtrans-149.860.5-173.6-65.4-86.5000111.4W21W21-N585 WeakPolarHBondContact CB-O 3.31Å; W21-N585 PolarHBondContact O-N 3.37Å
586L86.6Confident73.9Confident22 Ų2253.4 Ų53.412%0.11526%0.262CS..PPolyproline II helixtrans-58135.4175.9-72.1167.4000111.1W21 V384 L474 P476 F583 G588W21-L586 HydrophobicContact CE3-CD2 3.87Å; W21-L586 HydrophobicContact CZ3-CD2 4.26Å; V384-L586 HydrophobicContact CB-CD2 3.98Å; V384-L586 HydrophobicContact CG1-CD2 4.47Å; V384-L586 HydrophobicContact CG2-CD2 3.94Å; L474-L586 HydrophobicContact CB-CD1 3.97Å; L474-L586 HydrophobicContact CB-CD2 4.43Å; L474-L586 HydrophobicContact CD1-CD1 4.28Å; L474-L586 HydrophobicContact CD1-CD2 3.83Å; P476-L586 HydrophobicContact CB-CB 3.89Å; P476-L586 HydrophobicContact CG-CB 3.86Å; F583-L586 HydrophobicContact CB-CD1 3.72Å; F583-L586 HydrophobicContact CB-CD2 4.45Å; F583-L586 HydrophobicContact CB-CG 3.87Å; F583-L586 HydrophobicContact CD1-CD1 4.49Å; F583-L586 HydrophobicContact CD1-CD2 4.14Å; F583-L586 HydrophobicContact CD1-CG 4.47Å; F583-L586 HydrophobicContact CD2-CD1 4.25Å; F583-L586 HydrophobicContact CG-CD1 3.9Å; F583-L586 HydrophobicContact CG-CD2 4.35Å; F583-L586 HydrophobicContact CG-CG 4.23Å; L586-G588 PolarHBondContact O-N 3.5Å
587P77.1Confident71.5Confident40 Ų4059.7 Ų59.726%0.2630%0.296SS..PPolyproline II helixtrans-59.3133.7177.325.4-34.2000110.6V384 P476V384-P587 HydrophobicContact CG2-CG 3.67Å; P476-P587 WeakPolarHBondContact CG-O 3.43Å
588G59.9Low69Low24 Ų2466.5 Ų66.525%0.24733%0.332CS..PPolyproline II helixtrans-85.2140.2-172.400000113.3L586 V590 E591L586-G588 PolarHBondContact O-N 3.5Å; G588-V590 PolarHBondContact O-N 2.98Å; G588-E591 PolarHBondContact O-N 3.34Å
589W49.8Very low66.1Low112 Ų11273.1 Ų73.142%0.42436%0.361SS..Hα-helixtrans-43.4-35.5168.7-69.583.7000113.6V383 Y592 Y593V383-W589 HydrophobicContact CG1-CD2 3.96Å; V383-W589 HydrophobicContact CG1-CE3 4.2Å; V383-W589 HydrophobicContact CG1-CH2 4.18Å; V383-W589 HydrophobicContact CG1-CZ2 3.92Å; V383-W589 HydrophobicContact CG1-CZ3 4.31Å; W589-Y592 PolarHBondContact O-N 3.08Å; W589-Y593 HydrophobicContact CE3-CE2 4.19Å; W589-Y593 WeakPolarHBondContact O-CD2 3.44Å; W589-Y593 PolarHBondContact O-N 3.2Å
590V49.9Very low62.8Low93 Ų9376.6 Ų76.656%0.56440%0.397SS*.Hα-helixtrans-64.9-44.2179.2-177.80000112G588 Y592 Y593 E594G588-V590 PolarHBondContact O-N 2.98Å; V590-Y592 VanDerWaalsContact C-N 3.27Å; V590-Y592 PolarHBondContact O-N 3.44Å; V590-Y593 PolarHBondContact O-N 3.47Å; V590-E594 HydrophobicContact CG1-CG 4.11Å; V590-E594 WeakPolarHBondContact O-CB 3.38Å; V590-E594 WeakPolarHBondContact O-CG 3.4Å; V590-E594 PolarHBondContact O-N 3.03Å
591E48.7Very low59.5Low127 Ų12782.1 Ų82.159%0.59344%0.435SS*.Hα-helixtrans-65.8-32.8-179.1-66.7-163.2158.900111.8G588 N595G588-E591 PolarHBondContact O-N 3.34Å; E591-N595 WeakPolarHBondContact O-CB 3.48Å; E591-N595 PolarHBondContact O-N 3.02Å; E591-N595 PolarHBondContact O-ND2 3.05Å
592Y41.4Very low56.3Low61 Ų6188.5 Ų88.524%0.23947%0.474CS..Hα-helixtrans-65.4-53.4175.6-175.2-117.6000112.1N381 W589 V590 E594 N595 N596N381-Y592 HydrophobicContact CB-CE1 4.16Å; N381-Y592 HydrophobicContact CB-CE2 3.8Å; N381-Y592 VanDerWaalsContact CB-CZ 3.5Å; N381-Y592 WeakPolarHBondContact CB-OH 3.33Å; N381-Y592 VanDerWaalsContact O-CD1 3.28Å; N381-Y592 WeakPolarHBondContact O-CD1 3.27Å; N381-Y592 WeakPolarHBondContact O-CD2 3.26Å; N381-Y592 WeakPolarHBondContact O-CE1 3.41Å; N381-Y592 WeakPolarHBondContact O-CE2 3.38Å; N381-Y592 PolarHBondContact OD1-OH 3.38Å; W589-Y592 PolarHBondContact O-N 3.08Å; V590-Y592 VanDerWaalsContact C-N 3.27Å; V590-Y592 PolarHBondContact O-N 3.44Å; Y592-E594 PolarHBondContact O-N 3.41Å; Y592-N595 PolarHBondContact O-N 3.12Å; Y592-N596 WeakPolarHBondContact CE2-ND2 3.46Å; Y592-N596 WeakPolarHBondContact O-CB 3.3Å; Y592-N596 PolarHBondContact O-N 2.97Å; Y592-N596 PolarHBondContact OH-ND2 3.21Å
593Y42.6Very low53.2Low135 Ų13593.4 Ų93.453%0.52950%0.503SS..Hα-helixtrans-67.4-35.2-179.1-78.6-67.6000112.7W589 V590 N597W589-Y593 HydrophobicContact CE3-CE2 4.19Å; W589-Y593 WeakPolarHBondContact O-CD2 3.44Å; W589-Y593 PolarHBondContact O-N 3.2Å; V590-Y593 PolarHBondContact O-N 3.47Å; Y593-N597 VanDerWaalsContact O-CB 3.27Å; Y593-N597 WeakPolarHBondContact O-CB 3.46Å; Y593-N597 PolarHBondContact O-N 3.23Å; Y593-N597 PolarHBondContact O-ND2 2.89Å
594E47.6Very low50.1Low122 Ų122100.1 Ų100.157%0.5754%0.538SS*.Hα-helixtrans-72.3-38.1176.4-71.5-170.1169.600112.7V590 Y592 N598V590-E594 HydrophobicContact CG1-CG 4.11Å; V590-E594 WeakPolarHBondContact O-CB 3.38Å; V590-E594 WeakPolarHBondContact O-CG 3.4Å; V590-E594 PolarHBondContact O-N 3.03Å; Y592-E594 PolarHBondContact O-N 3.41Å; E594-N598 WeakPolarHBondContact O-CB 3.5Å; E594-N598 PolarHBondContact O-N 3.19Å; E594-N598 VanDerWaalsContact O-N 3.13Å; E594-N598 PolarHBondContact O-ND2 3.35Å; E594-N598 VanDerWaalsContact O-ND2 3.14Å
595N43.4Very low47.3Very low78 Ų78102.1 Ų102.142%0.41755%0.549SS..Hα-helixtrans-70.2-37.7175.6-82.4-64.1000112.6E591 Y592 K599E591-N595 WeakPolarHBondContact O-CB 3.48Å; E591-N595 PolarHBondContact O-N 3.02Å; E591-N595 PolarHBondContact O-ND2 3.05Å; Y592-N595 PolarHBondContact O-N 3.12Å; N595-K599 VanDerWaalsContact O-CB 3.27Å; N595-K599 WeakPolarHBondContact O-CB 3.49Å; N595-K599 WeakPolarHBondContact O-CG 3.43Å; N595-K599 PolarHBondContact O-N 2.97Å
596N46Very low45.1Very low78 Ų78103 Ų10342%0.41756%0.564SS.*Hα-helixtrans-77.2-33.6179.5-75.7-5.8000113Y592Y592-N596 WeakPolarHBondContact CE2-ND2 3.46Å; Y592-N596 WeakPolarHBondContact O-CB 3.3Å; Y592-N596 PolarHBondContact O-N 2.97Å; Y592-N596 PolarHBondContact OH-ND2 3.21Å
597N47.5Very low42.4Very low133 Ų133106.6 Ų106.671%0.71159%0.587SS**Hα-helixtrans-75.8-25174.1-75.3-46.1000113.5Y593Y593-N597 VanDerWaalsContact O-CB 3.27Å; Y593-N597 WeakPolarHBondContact O-CB 3.46Å; Y593-N597 PolarHBondContact O-N 3.23Å; Y593-N597 PolarHBondContact O-ND2 2.89Å
598N46.1Very low40.2Very low143 Ų143110.8 Ų110.877%0.76561%0.612SS**Hα-helixtrans-89.4-13.6172.6-78-55.1000114.3E594E594-N598 WeakPolarHBondContact O-CB 3.5Å; E594-N598 PolarHBondContact O-N 3.19Å; E594-N598 VanDerWaalsContact O-N 3.13Å; E594-N598 PolarHBondContact O-ND2 3.35Å; E594-N598 VanDerWaalsContact O-ND2 3.14Å
599K39.1Very low38.8Very low139 Ų139117 Ų11760%0.60464%0.638SS**  trans-103.971.5172-68.9176.4-175.5167.20111.4N595 S601N595-K599 VanDerWaalsContact O-CB 3.27Å; N595-K599 WeakPolarHBondContact O-CB 3.49Å; N595-K599 WeakPolarHBondContact O-CG 3.43Å; N595-K599 PolarHBondContact O-N 2.97Å; K599-S601 PolarHBondContact O-N 3.32Å
600G29.5Very low37.9Very low73 Ų73116.5 Ų116.575%0.75365%0.651SS**  trans-53.8125.5158.100000109.7
601S29.6Very low36.9Very low115 Ų115118.3 Ų118.380%0.80466%0.663SS**SBendtrans72.974.2-179-179.50000117.3K599K599-S601 PolarHBondContact O-N 3.32Å
602V30.4Very low36.3Very low135 Ų135120.5 Ų120.582%0.81868%0.679SS**  -144.797.7116.5-176.10000108.6
603L31.1Very low35.9Very low156 Ų156124.6 Ų124.682%0.81771%0.705SS**  trans-79.2126.6160.1-80.4160.9000107.5D605L603-D605 PolarHBondContact O-N 2.74Å
604I31.7Very low35.4Very low158 Ų158122.6 Ų122.681%0.8172%0.716SS**  trans-74.3105.8153.7-12.2177000104.5S606I604-S606 PolarHBondContact O-N 2.64Å
605D31.5Very low34.8Very low90 Ų90125.3 Ų125.348%0.48173%0.726SS.*  trans-83.2106.2-162.5-166.5-5.4000111.2L603 T607L603-D605 PolarHBondContact O-N 2.74Å; D605-T607 PolarHBondContact O-N 3.38Å; D605-T607 WeakPolarHBondContact OD1-CA 3.48Å; D605-T607 WeakPolarHBondContact OD1-CB 3.4Å; D605-T607 PolarHBondContact OD1-N 3.42Å; D605-T607 PolarHBondContact OD1-OG1 3.48Å
606S36.7Very low34.4Very low129 Ų129128.8 Ų128.890%0.90275%0.745SS**THydrogen-bonded Turntrans-6613.2168.6-54.80000113.4I604I604-S606 PolarHBondContact O-N 2.64Å
607T30.6Very low33.9Very low98 Ų98130.7 Ų130.760%0.60176%0.759SS**THydrogen-bonded Turntrans-135.339.5-170.4-3.60000113.9D605 I609D605-T607 PolarHBondContact O-N 3.38Å; D605-T607 WeakPolarHBondContact OD1-CA 3.48Å; D605-T607 WeakPolarHBondContact OD1-CB 3.4Å; D605-T607 PolarHBondContact OD1-N 3.42Å; D605-T607 PolarHBondContact OD1-OG1 3.48Å; T607-I609 PolarHBondContact O-N 3.47Å
608T30.7Very low33.1Very low127 Ų127129.5 Ų129.578%0.77976%0.762SS**  trans-73.938.4169-48.90000113.2
609I31.7Very low32.6Very low154 Ų154128.9 Ų128.979%0.7976%0.763SS**  trans-140.176.9164.1-48.9180000109.9T607T607-I609 PolarHBondContact O-N 3.47Å
610S30.5Very low32.2Very low102 Ų102127.9 Ų127.971%0.71377%0.769SS**SBendtrans-169.6142.1144.2-95.20000115.5
611T29Very low32.5Very low132 Ų132130.5 Ų130.581%0.8177%0.771SS**  trans56.890.4159.257.40000117.9
612N34.7Very low32.8Very low172 Ų172134 Ų13492%0.9277%0.771SS**  trans-131.4140.3142-105.4-51.5000112.4
613N34.6Very low33Very low147 Ų147136 Ų13679%0.78678%0.776SS**  trans79.666.2163.6-136.52.7000119.9K615N613-K615 PolarHBondContact O-N 3.21Å
614A30.5Very low33.3Very low94 Ų94133.7 Ų133.778%0.77777%0.774SS**  trans-68.9103.9153.300000111.4
615K36Very low33.4Very low178 Ų178132.2 Ų132.277%0.77477%0.774SS**  trans179100.3150.3-95.4144.2-167.6167.30112.2N613N613-K615 PolarHBondContact O-N 3.21Å
616N35.2Very low33.6Very low152 Ų152139.8 Ų139.881%0.81380%0.796SS**  16993.7125-84.6-20.8000113
617T34.6Very low33.6Very low117 Ų117143 Ų14372%0.71879%0.794SS**  trans26.3118.1134.858.60000120.6
618S31.7Very low33.7Very low109 Ų109148.6 Ų148.676%0.76280%0.804SS**  trans60.1134144.457.40000118.6
619T35Very low34Very low130 Ų130148.8 Ų148.880%0.79881%0.807SS**  -161.6151.750.4-41.70000112.3
620T31.9Very low34.1Very low118 Ų118147.5 Ų147.572%0.72480%0.801SS**  trans-52.3146.5178.149.80000117.1
621T35.2Very low34.6Very low128 Ų128148.3 Ų148.379%0.78581%0.806SS**  -172.6119.4103.826.10000115.9
622K34.9Very low34.9Very low188 Ų188149.7 Ų149.782%0.81780%0.803SS**  34.1128.8129.6-65.4-178.3173.5-179.30121.6
623L36Very low35.2Very low176 Ų176150.8 Ų150.892%0.92180%0.803SS**  -167.8175.3104.8-97.5158000111.7
624S36.3Very low35.1Very low109 Ų109151.5 Ų151.576%0.76281%0.806SS**  trans-127.5164.2-149.2-60.80000116.7
625P34.4Very low35.5Very low127 Ų127152.7 Ų152.783%0.82581%0.808SS**  trans-101.7177.4-165.940.3-37.4000116.2
626R35.2Very low35.5Very low248 Ų248152.7 Ų152.794%0.93681%0.811SS**  trans-141.2112.6173.1-85-169.8170.4-163.6-1.6116.6
627K37.2Very low35.9Very low198 Ų198153.6 Ų153.686%0.86182%0.816SS**  trans-1.6130.2150.6-57.4179.6176.2-172.70122.3
628R32.3Very low36.1Very low215 Ų215154.5 Ų154.581%0.81182%0.817SS**  35.7148.7102.9-79-168.4-165.6-132.44119.3
629P38.1Very low36.5Very low131 Ų131156.7 Ų156.785%0.85182%0.819SS**  -151.4-168.55743.7-22000119.3
630I33Very low36.5Very low127 Ų127158.2 Ų158.265%0.65182%0.817SS**  trans-103158.5-167.2-65.5153.3000112.5
631S41.3Very low36.8Very low118 Ų118157 Ų15783%0.82581%0.81SS**  trans-139.9133.6151.851.40000112
632H34.1Very low36.9Very low161 Ų161159 Ų15975%0.74581%0.809SS**  trans-85.1153.8170.3-88.6-105.4000111.1
633E41.4Very low37Very low196 Ų196156.5 Ų156.592%0.91681%0.805SS**  trans-138.2156.7135.8-72.2-159.1136.400109.9
634L32.4Very low37.3Very low161 Ų161156.3 Ų156.384%0.84381%0.805SS**  trans-135.6141.8179-82.5166000107.4
635S39.6Very low37.4Very low120 Ų120159 Ų15984%0.83981%0.806SS**  trans-152134.5157.854.40000110.1
636E35.2Very low37.7Very low177 Ų177159.8 Ų159.883%0.82781%0.809SS**  trans-84156.8-179.9-57.4153.2147.800110.3
637D45Very low37.9Very low171 Ų171155.2 Ų155.291%0.91480%0.797SS**  trans-153.8150144.7-104.3-35000110.6
638N38.2Very low37.9Very low137 Ų137152.8 Ų152.873%0.73379%0.792SS**  trans-117.8168.7-167.4-77.6-73000113.2
639N39.1Very low38Very low154 Ų154149 Ų14982%0.82479%0.787SS**  trans106.8113.9160.8-56.2-23000114.6
640H36.6Very low37.9Very low162 Ų162149.6 Ų149.675%0.7579%0.788SS**  8294.265.8-151.572.9000110.4
641V38.1Very low38.4Very low94 Ų94150.3 Ų150.357%0.5779%0.792SS**  92.911878.2156.10000112
642H36.2Very low38.1Very low168 Ų168151.5 Ų151.578%0.77879%0.789SS**  -177.3146.8108.8-112.2-55000112.5
643D37.8Very low38.6Very low136 Ų136149.9 Ų149.973%0.72779%0.79SS**  trans-95168.6178.7-42.5-86.4000112.5
644D41.1Very low38.5Very low173 Ų173148.5 Ų148.593%0.92579%0.789SS**  trans-134.7121.3160.1-91.4-43.2000109.7
645E38.7Very low38.9Very low164 Ų164144.4 Ų144.477%0.76679%0.785SS**  trans-115.2151.4170.6-82-163.9139.700111
646T41.7Very low38.8Very low145 Ų145146 Ų14689%0.8979%0.785SS**  trans-127.5138.3167.752.50000110.8
647H39Very low39Very low151 Ų151144.8 Ų144.870%0.69978%0.784SS**  trans-150.9168-151.1-14550.7000113.6
648I36.3Very low38.8Very low147 Ų147142.4 Ų142.475%0.75478%0.78SS**  trans73.4142.7166-24.3-169.5000113.7
649I36.2Very low38.8Very low137 Ų137141 Ų14170%0.70378%0.782SS**  cis-152.4145.242.9-60153.3000113.7I651I649-I651 HydrophobicContact CG2-CG1 4.03Å
650V34.7Very low39.3Very low143 Ų143138.8 Ų138.887%0.86778%0.775SS**  trans-120.5145.9162.1175.30000109.9
651I43.9Very low39.4Very low142 Ų142136.5 Ų136.573%0.72877%0.773SS**  trans-126.2130.7177.4-57174.5000109.6I649 T653I649-I651 HydrophobicContact CG2-CG1 4.03Å; I651-T653 HydrophobicContact CG2-CG2 4.39Å
652D35.4Very low39.6Very low143 Ų143137.6 Ų137.677%0.76578%0.78SS**  trans-115.6143.1166.6-17520.3000110.4
653T45.2Very low40Very low127 Ų127136 Ų13678%0.77978%0.778SS**  trans-146.5129.9172.450.80000112.5I651I651-T653 HydrophobicContact CG2-CG2 4.39Å
654N37.6Very low40.2Very low167 Ų167136.8 Ų136.889%0.89378%0.781SS**  trans-115128.8-177.6-146.9-26.7000109.8
655G41.9Very low40.4Very low74 Ų74132.8 Ų132.876%0.76377%0.767SS**  trans-158.9113.3-17000000116.5
656N37.4Very low40.6Very low155 Ų155133.7 Ų133.783%0.82977%0.771SS**  trans-71.6144.8173.9-80.9-61.7000113.4
657N39.7Very low40.5Very low151 Ų151131.4 Ų131.481%0.80777%0.767SS**  175.7143.6113.8-94.4-44.7000117.4
658S41.4Very low40.8Very low120 Ų120131.5 Ų131.584%0.83978%0.778SS**  trans72.9138.3146.460.10000122.8
659S36.6Very low40.9Very low109 Ų109130.5 Ų130.576%0.76278%0.779SS**  trans-117-161.7-179.659.20000109.4
660P49.1Very low41.1Very low106 Ų106133.3 Ų133.369%0.68879%0.792SS**  cis-144.5-167.93.432.1-5.5000116.9
661T40.5Very low41.5Very low115 Ų115135.1 Ų135.171%0.70679%0.788SS**  trans123.4112.4141.369.60000120.3
662T40.6Very low41.2Very low117 Ų117139 Ų13972%0.71879%0.793SS**  trans67.2137.7132.254.60000120.8
663D44.8Very low41.4Very low135 Ų135137.2 Ų137.272%0.72279%0.79SS**  cis-153.1154.220.7-97.6-25.7000114.2
664D42.6Very low41.1Very low151 Ų151140.8 Ų140.881%0.80780%0.795SS**  trans33.3141.7142.6-77.5-8.6000123.3
665S44.6Very low41.3Very low89 Ų89141 Ų14162%0.62280%0.795SS**  cis-173163.319.944.90000115.1
666Q44.2Very low41.2Very low184 Ų184146.5 Ų146.586%0.8680%0.801SS**  trans60.3110.5159-68169.56900118.9
667A39.7Very low41.1Very low97 Ų97144.5 Ų144.580%0.80280%0.799SS**  cis90.296.437.900000116.9
668T43.8Very low41.1Very low152 Ų152146.3 Ų146.393%0.93380%0.802SS**  trans-151.3143.3147.416.80000111.1
669T38.3Very low40.9Very low126 Ų126149.6 Ų149.677%0.77380%0.804SS**  trans-119131-167.5-41.50000111.6
670M41.3Very low41.2Very low197 Ų197149.9 Ų149.997%0.9781%0.806SS**  trans-137.2154.9153.8-74.9-154.6179.600110.6
671K42.1Very low40.8Very low180 Ų180154.2 Ų154.278%0.78382%0.817SS**  trans-144.2134.5-155.1-142.9-176.8-168.91800111.6
672R37.6Very low40.9Very low223 Ų223156.4 Ų156.484%0.84283%0.825SS**  trans69.2168150.6-94.7-175.6171.1-136.7-3.1118.7
673P40.6Very low40.8Very low106 Ų106156 Ų15669%0.68883%0.827SS**  cis-134.6176.9-1329-7.1000116
674K38.2Very low40.8Very low202 Ų202156.3 Ų156.388%0.87883%0.834SS**  trans-60.8155.6163.4-67.8-177.3170-1700112.8
675L43.1Very low40.7Very low173 Ų173158.2 Ų158.291%0.90684%0.838SS**  trans-84.6148.2158.1-88.186.4000111.1
676E39.9Very low40.5Very low188 Ų188158.4 Ų158.488%0.87985%0.845SS**  trans-124.5158.6163.6-85.5176.1158.400109.1
677S35.3Very low40.4Very low113 Ų113155.3 Ų155.379%0.7984%0.839SS**  trans-65.5148.3-17450.40000115
678H39.4Very low40.5Very low189 Ų189158 Ų15888%0.87584%0.838SS**  trans-134.6106161-96.9-68.9000111.1
679E37.5Very low40.5Very low190 Ų190156.5 Ų156.589%0.88883%0.829SS**  trans-76.2147.1153.6-65.5179.2134.300109.2
680S42.8Very low40.6Very low115 Ų115158 Ų15880%0.80483%0.832SS**  trans-149.496.8166.6660000111.2
681E39.1Very low40.9Very low197 Ų197152.4 Ų152.492%0.92183%0.825SS**  trans-66.4142.1158.3-61-172.3132.900109.6
682N44.3Very low41Very low160 Ų160151 Ų15186%0.85683%0.831SS**  trans-149.7114.4158.6-151.85.8000111.1
683S37.4Very low41.6Very low110 Ų110144.1 Ų144.177%0.76983%0.831SS**  trans-103.5134.1-178.952.90000110.9
684T45.3Very low41.7Very low141 Ų141144.8 Ų144.887%0.86584%0.838SS**  trans-146.8134.2158.843.90000111.2
685E40.9Very low42.2Very low190 Ų190139.8 Ų139.889%0.88883%0.828SS**  trans-75.3157.8-173.6-52.6162.7105.700114
686A40.2Very low42.4Very low94 Ų94137.7 Ų137.778%0.77782%0.822SS**  178.483.5123.800000114.8
687T41.7Very low42.9Very low119 Ų119139.7 Ų139.773%0.7384%0.839SS**  48.1147.6127-27.40000123.9
688I42.3Very low43.2Very low153 Ų153141 Ų14179%0.78584%0.841SS**  trans71.2133161.229.7-177.3000118.7
689T43Very low43.4Very low121 Ų121138.5 Ų138.574%0.74284%0.839SS**  cis-143.613614.450.20000115.6
690N41.4Very low43.8Very low157 Ų157135.6 Ų135.684%0.8484%0.837SS**  trans17128.6144.5-58.1-12.5000122.7
691G46.1Very low43.8Very low80 Ų80136.8 Ų136.883%0.82584%0.839SS**  trans-157.6107.2154.300000111.3
692T46Very low44.1Very low149 Ų149133.1 Ų133.191%0.91483%0.834SS**  trans-89.8141.4-166.849.60000115.1
693G48.4Very low44.1Very low80 Ų80131.3 Ų131.383%0.82583%0.832SS**  trans-165.496168.300000114.3
694S43.9Very low44.6Very low120 Ų120132.8 Ų132.884%0.83984%0.837SS**  trans-69.1161.6169.9-153.60000110.9
695S47.8Very low44.5Very low96 Ų96132.2 Ų132.267%0.67183%0.834SS**  cis-156137.818.849.40000109.9
696V47.7Very low44.8Very low130 Ų130127.3 Ų127.379%0.78883%0.83SS**  36.795.8102.8-168.40000114.7
697N49.7Very low45.3Very low229 Ų229130.4 Ų130.4100%1.22584%0.835SS**  -157.50104.7-13245.9000109.9

Retrieved 697 of 697 residues in 483.3 ms (Link to these results)

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