A0A3Q0KPP1_SCHMA Loading...

Putative titin

AlphaFold DB , UniProt , Accession A0A3Q0KPP1, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 611 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
1M86.5Confident90.8Very high73 Ų7354.6 Ų54.636%0.3626%0.264SS..  0124.90173.5176163.200107.6L9 V79 F80 V81 S82 P372M1-L9 HydrophobicContact CE-CD1 3.5Å; M1-L9 HydrophobicContact SD-CD1 4.25Å; M1-V79 HydrophobicContact CB-CG2 4.21Å; M1-F80 PolarHBondContact N-O 3.18Å; M1-V81 WeakPolarHBondContact O-CA 3.42Å; M1-S82 PolarHBondContact O-N 3.22Å; M1-P372 HydrophobicContact CE-CB 3.34Å; M1-P372 HydrophobicContact CE-CG 3.76Å; M1-P372 HydrophobicContact SD-CB 4.15Å; M1-P372 HydrophobicContact SD-CG 4.18Å
2E88.9Confident90.9Very high99 Ų9955.5 Ų55.546%0.46327%0.265SS..EExtended strand (participates in β ladder)trans-100135.3178.5-63.1178.3175.600109.7S82 Y84 R107E2-S82 CarbonylContact C-O 3.59Å; E2-S82 VanDerWaalsContact CA-O 3.29Å; E2-S82 WeakPolarHBondContact CA-O 3.3Å; E2-Y84 HydrophobicContact CB-CD1 4.04Å; E2-Y84 HydrophobicContact CB-CE1 3.8Å; E2-R107 IonicContact OE1-NH2 3.01Å; E2-R107 IonicContact OE2-CZ 3.83Å; E2-R107 IonicContact OE2-NH1 2.82Å; E2-R107 IonicContact OE2-NH2 3.95Å; E2-R107 PolarHBondContact OE2-NH2 3.12Å
3I90.6Very high90.6Very high16 Ų1651.4 Ų51.48%0.08225%0.246CC..EExtended strand (participates in β ladder)trans-137.3138.5177.8-172.8162.4000111R7 L9 V56 V81 S82 V83 Y84I3-R7 HydrophobicContact CD1-CB 4.2Å; I3-R7 HydrophobicContact CG1-CB 4.06Å; I3-L9 HydrophobicContact CD1-CB 3.96Å; I3-L9 HydrophobicContact CD1-CD1 4.11Å; I3-V56 HydrophobicContact CD1-CG2 4.15Å; I3-V56 HydrophobicContact CG2-CG1 4.02Å; I3-V81 HydrophobicContact CG2-CG1 3.87Å; I3-S82 PolarHBondContact N-O 3.21Å; I3-V83 HydrophobicContact CG2-CB 4.31Å; I3-V83 HydrophobicContact CG2-CG1 4.42Å; I3-V83 HydrophobicContact CG2-CG2 3.81Å; I3-V83 VanDerWaalsContact O-CA 3.31Å; I3-V83 WeakPolarHBondContact O-CA 3.26Å; I3-Y84 VanDerWaalsContact C-CE1 3.4Å; I3-Y84 VanDerWaalsContact O-CD1 3.23Å; I3-Y84 WeakPolarHBondContact O-CD1 3.45Å; I3-Y84 PolarHBondContact O-N 2.99Å
4H90.7Very high90.3Very high69 Ų6952.8 Ų52.832%0.31925%0.25SS..EExtended strand (participates in β ladder)trans-75.1139.5176.2-173.8-83.6000110.6R7 Y84H4-R7 HydrophobicContact CB-CG 4.05Å; H4-R7 VanDerWaalsContact O-CB 3.25Å; H4-R7 WeakPolarHBondContact O-CB 3.35Å; H4-R7 WeakPolarHBondContact O-CG 3.42Å; H4-R7 PolarHBondContact O-N 3.23Å; H4-Y84 CarbonylContact C-O 3.53Å; H4-Y84 WeakPolarHBondContact CA-O 3.49Å; H4-Y84 HydrophobicContact CB-CE2 4.02Å; H4-Y84 AromaticContact CD2-CE2 3.75Å
5E91.9Very high89.6Confident67 Ų6749.5 Ų49.531%0.31324%0.235SC..THydrogen-bonded Turntrans-54.2145.9175.2-179.7162.6-125.700112.3R7 V56 T58 V83 Y84 S85E5-R7 PolarHBondContact O-N 3.49Å; E5-V56 CarbonylContact C-O 3.52Å; E5-V56 WeakPolarHBondContact CA-O 3.41Å; E5-V56 WeakPolarHBondContact CG-O 3.38Å; E5-T58 PolarHBondContact OE1-N 2.75Å; E5-V83 HydrophobicContact CB-CG1 4.24Å; E5-Y84 PolarHBondContact N-O 3.29Å; E5-S85 VanDerWaalsContact OE2-CB 3.22Å; E5-S85 WeakPolarHBondContact OE2-CB 3.45Å
6G89.9Confident88.9Confident41 Ų4151.9 Ų51.942%0.42325%0.246SC..THydrogen-bonded Turntrans75.9-9.8-176.200000114.7V56G6-V56 PolarHBondContact N-O 3.22Å
7R90.4Very high87.9Confident110 Ų11050.7 Ų50.742%0.41525%0.251SS..SBendtrans-76.5160.2172.5-65-70.9-176.7159.2-5.7111.1I3 H4 E5 E54 V56I3-R7 HydrophobicContact CD1-CB 4.2Å; I3-R7 HydrophobicContact CG1-CB 4.06Å; H4-R7 HydrophobicContact CB-CG 4.05Å; H4-R7 VanDerWaalsContact O-CB 3.25Å; H4-R7 WeakPolarHBondContact O-CB 3.35Å; H4-R7 WeakPolarHBondContact O-CG 3.42Å; H4-R7 PolarHBondContact O-N 3.23Å; E5-R7 PolarHBondContact O-N 3.49Å; R7-E54 CarbonylContact C-O 3.56Å; R7-V56 WeakPolarHBondContact O-CB 3.13Å; R7-V56 WeakPolarHBondContact O-CG2 3Å; R7-V56 PolarHBondContact O-N 3.23Å
8R92.6Very high86.7Confident89 Ų8957.5 Ų57.534%0.33628%0.282SS..  trans-79.5131.8171.8139-178.3161.11790.8111I10 I53 E54R8-I10 HydrophobicContact CG-CD1 4.35Å; R8-I10 HydrophobicContact CG-CG1 3.97Å; R8-I53 CarbonylContact C-O 3.56Å; R8-I53 VanDerWaalsContact CA-O 3.29Å; R8-I53 WeakPolarHBondContact CA-O 3.34Å; R8-E54 VanDerWaalsContact CA-O 3.26Å; R8-E54 WeakPolarHBondContact CA-O 3.22Å; R8-E54 PolarHBondContact N-O 2.04Å
9L92Very high86Confident1 Ų158.5 Ų58.51%0.00529%0.292CS..EExtended strand (participates in β ladder)trans-105.6130.8168.8177.767.5000109.6M1 I3 L11 R52 I53 V56 V81M1-L9 HydrophobicContact CE-CD1 3.5Å; M1-L9 HydrophobicContact SD-CD1 4.25Å; I3-L9 HydrophobicContact CD1-CB 3.96Å; I3-L9 HydrophobicContact CD1-CD1 4.11Å; L9-L11 HydrophobicContact CD1-CD2 3.98Å; L9-L11 HydrophobicContact CD1-CG 4.27Å; L9-L11 HydrophobicContact CD2-CD1 4.36Å; L9-L11 HydrophobicContact CD2-CG 4.35Å; L9-L11 HydrophobicContact CG-CD2 4.44Å; L9-L11 HydrophobicContact CG-CG 4.18Å; L9-R52 CarbonylContact O-C 3.53Å; L9-R52 WeakPolarHBondContact O-CA 3.36Å; L9-I53 HydrophobicContact CB-CB 4.21Å; L9-I53 HydrophobicContact CD2-CD1 4Å; L9-I53 HydrophobicContact CD2-CG1 4.43Å; L9-I53 PolarHBondContact N-O 2.68Å; L9-I53 PolarHBondContact O-N 3.17Å; L9-V56 HydrophobicContact CB-CG2 3.47Å; L9-V56 VanDerWaalsContact CB-CG2 3.47Å; L9-V81 HydrophobicContact CD2-CG1 4.05Å; L9-V81 HydrophobicContact CD2-CG2 4.24Å
10I93.5Very high85.3Confident26 Ų2661.4 Ų61.413%0.13331%0.308CS..EExtended strand (participates in β ladder)trans-128.9121.9169.9-63.5-167.9000109.6R8 K12 E50 L51 R52R8-I10 HydrophobicContact CG-CD1 4.35Å; R8-I10 HydrophobicContact CG-CG1 3.97Å; I10-K12 HydrophobicContact CG2-CG 3.95Å; I10-E50 HydrophobicContact CG2-CG 3.48Å; I10-E50 VanDerWaalsContact CG2-CG 3.48Å; I10-L51 CarbonylContact C-O 3.6Å; I10-L51 WeakPolarHBondContact CA-O 3.23Å; I10-R52 HydrophobicContact CD1-CG 4.31Å; I10-R52 HydrophobicContact CG1-CB 4.35Å; I10-R52 HydrophobicContact CG1-CG 3.99Å
11L92.2Very high84.8Confident10 Ų1058.9 Ų58.95%0.05230%0.296CS..EExtended strand (participates in β ladder)trans-112.2113.3173.5-58.4178.7000109L9 W25 E50 L51 Y64 V79L9-L11 HydrophobicContact CD1-CD2 3.98Å; L9-L11 HydrophobicContact CD1-CG 4.27Å; L9-L11 HydrophobicContact CD2-CD1 4.36Å; L9-L11 HydrophobicContact CD2-CG 4.35Å; L9-L11 HydrophobicContact CG-CD2 4.44Å; L9-L11 HydrophobicContact CG-CG 4.18Å; L11-W25 HydrophobicContact CB-CH2 3.69Å; L11-W25 HydrophobicContact CB-CZ3 4Å; L11-W25 HydrophobicContact CD1-CZ3 4.29Å; L11-W25 WeakPolarHBondContact O-CH2 3.39Å; L11-W25 WeakPolarHBondContact O-CZ2 2.92Å; L11-E50 CarbonylContact O-C 3.5Å; L11-E50 WeakPolarHBondContact O-CA 2.97Å; L11-L51 HydrophobicContact CB-CB 4.34Å; L11-L51 HydrophobicContact CD1-CD2 4.43Å; L11-L51 PolarHBondContact N-O 3.25Å; L11-L51 PolarHBondContact O-N 3.03Å; L11-Y64 HydrophobicContact CD1-CD1 4.13Å; L11-Y64 HydrophobicContact CD1-CD2 4.43Å; L11-Y64 HydrophobicContact CD1-CG 3.81Å; L11-V79 HydrophobicContact CD1-CG1 4.16Å; L11-V79 HydrophobicContact CD2-CG1 4.14Å
12K91.1Very high84.6Confident65 Ų6561.5 Ų61.528%0.28331%0.307SS..EExtended strand (participates in β ladder)trans-98.9128.5177.5-63.5178-175.7171.20109.8I10 E50 W368 T370I10-K12 HydrophobicContact CG2-CG 3.95Å; K12-E50 WeakPolarHBondContact CE-OE2 3.31Å; K12-E50 HydrophobicContact CG-CG 4.06Å; K12-W368 VanDerWaalsContact O-CZ3 3.25Å; K12-W368 WeakPolarHBondContact O-CZ3 3.05Å; K12-T370 HydrophobicContact CD-CG2 3.92Å
13C87.2Confident84.6Confident2 Ų257.6 Ų57.61%0.01429%0.289CS..EExtended strand (participates in β ladder)trans-119.2126.7176-174.20000110.2W25 H48 S49 C66C13-W25 HydrophobicContact CB-CH2 3.74Å; C13-W25 HydrophobicContact CB-CZ2 3.51Å; C13-H48 CarbonylContact O-C 3.55Å; C13-H48 WeakPolarHBondContact O-CA 3.4Å; C13-S49 PolarHBondContact N-O 3.08Å; C13-S49 PolarHBondContact O-N 2.89Å; C13-C66 HydrophobicContact CB-CB 3.67Å; C13-C66 WeakPolarHBondContact CB-SG 3.38Å; C13-C66 WeakPolarHBondContact SG-CB 3.27Å; C13-C66 CovalentContact SG-SG 2.03Å; C13-C66 PolarHBondContact SG-SG 2.91Å
14K86.6Confident84.5Confident71 Ų7161.3 Ų61.331%0.30931%0.305SS..EExtended strand (participates in β ladder)trans-118.2127.5173-177.4175.8-175.2164.20109.5K47 H48K14-K47 WeakPolarHBondContact CA-O 3.03Å; K14-H48 WeakPolarHBondContact CD-NE2 3.47Å; K14-H48 WeakPolarHBondContact CE-NE2 3.49Å; K14-H48 PolarHBondContact NZ-NE2 2.79Å
15V79.9Confident84.6Confident4 Ų458.4 Ų58.42%0.02429%0.291CS..  trans-116.9126.9175.9-176.70000108.6P21 I23 K47 V366V15-P21 HydrophobicContact CB-CG 4.1Å; V15-P21 HydrophobicContact CG1-CB 4Å; V15-P21 HydrophobicContact CG1-CG 3.63Å; V15-I23 HydrophobicContact CB-CD1 4.26Å; V15-I23 HydrophobicContact CB-CG1 4.31Å; V15-I23 HydrophobicContact CG2-CD1 3.93Å; V15-I23 HydrophobicContact CG2-CG1 3.82Å; V15-K47 PolarHBondContact N-O 2.92Å; V15-K47 WeakPolarHBondContact O-CB 2.99Å; V15-V366 HydrophobicContact CG2-CG2 4.44Å
16Q78Confident84.6Confident88 Ų8856.2 Ų56.241%0.41128%0.281SS..  trans-109.1132.3175.3-61.9-174.733.100109.4A364Q16-A364 WeakPolarHBondContact O-CA 3.48Å; Q16-A364 WeakPolarHBondContact O-CB 3.23Å
17G72.4Confident84.7Confident31 Ų3155.5 Ų55.532%0.3227%0.266SS..  trans-170.5161.817800000110.7K47G17-K47 WeakPolarHBondContact O-CE 3.13Å; G17-K47 PolarHBondContact O-NZ 3.49Å
18E66.8Low84.8Confident173 Ų17354 Ų5481%0.80827%0.266SS*.SBendtrans-66.9-39.6180-167.661.2-15300111.6
19T72.6Confident84.6Confident77 Ų7755.9 Ų55.947%0.47228%0.283SS..SBendtrans-91.4145.1174.552.70000110P21 S70T19-P21 WeakPolarHBondContact O-CD 3.37Å; T19-S70 PolarHBondContact OG1-OG 3.42Å
20N71.8Confident84.6Confident116 Ų11663.6 Ų63.662%0.6232%0.316SS*.  trans-59.492.8175.2-71.2-39.5000110.3
21P75Confident84.5Confident8 Ų866 Ų665%0.05234%0.335CS..PPolyproline II helixtrans-79.7140.2-170.727.9-17000109.2V15 T19 E69V15-P21 HydrophobicContact CB-CG 4.1Å; V15-P21 HydrophobicContact CG1-CB 4Å; V15-P21 HydrophobicContact CG1-CG 3.63Å; T19-P21 WeakPolarHBondContact O-CD 3.37Å; P21-E69 WeakPolarHBondContact CA-O 3.26Å
22Q82.7Confident84.3Confident128 Ų12866.1 Ų66.160%0.59834%0.336SS*.EExtended strand (participates in β ladder)trans-82.3131.5175.3-65.4-60-42.100109.6G68 E69Q22-G68 CarbonylContact O-C 3.58Å; Q22-G68 WeakPolarHBondContact O-CA 3.16Å; Q22-E69 PolarHBondContact N-O 2.62Å; Q22-E69 PolarHBondContact O-N 3.47Å
23I87.8Confident83.8Confident17 Ų1767.2 Ų67.29%0.08735%0.345CS..EExtended strand (participates in β ladder)trans-100.5125.1178.1-59.8173.3000109.6V15 S49 C66 R67V15-I23 HydrophobicContact CB-CD1 4.26Å; V15-I23 HydrophobicContact CB-CG1 4.31Å; V15-I23 HydrophobicContact CG2-CD1 3.93Å; V15-I23 HydrophobicContact CG2-CG1 3.82Å; I23-S49 VanDerWaalsContact CG2-CB 3.48Å; I23-C66 WeakPolarHBondContact CG2-SG 3.27Å; I23-R67 WeakPolarHBondContact CA-O 3.21Å
24K89.2Confident83.4Confident94 Ų9471 Ų7141%0.40936%0.364SS..EExtended strand (participates in β ladder)trans-122.8143.3176.4-67.3177.8-178165.80110.7F26 R67 E69K24-F26 HydrophobicContact CB-CE2 3.7Å; K24-F26 HydrophobicContact CB-CZ 4.21Å; K24-R67 PolarHBondContact N-O 2.8Å; K24-R67 PolarHBondContact O-N 3.24Å; K24-E69 WeakPolarHBondContact CE-OE2 3.34Å; K24-E69 IonicContact NZ-OE1 2.71Å; K24-E69 IonicContact NZ-OE2 2.76Å; K24-E69 PolarHBondContact NZ-OE2 2.87Å
25W92.8Very high82.8Confident8 Ų872.7 Ų72.73%0.0338%0.382CS..EExtended strand (participates in β ladder)trans-107.5144.9177.2-69.894.9000112L11 C13 I32 I42 S49 L51 S65 C66L11-W25 HydrophobicContact CB-CH2 3.69Å; L11-W25 HydrophobicContact CB-CZ3 4Å; L11-W25 HydrophobicContact CD1-CZ3 4.29Å; L11-W25 WeakPolarHBondContact O-CH2 3.39Å; L11-W25 WeakPolarHBondContact O-CZ2 2.92Å; C13-W25 HydrophobicContact CB-CH2 3.74Å; C13-W25 HydrophobicContact CB-CZ2 3.51Å; W25-I32 HydrophobicContact CB-CD1 3.97Å; W25-I32 HydrophobicContact CB-CG1 4.48Å; W25-I32 PolarHBondContact O-N 3.27Å; W25-I32 VanDerWaalsContact O-N 3.12Å; W25-I42 HydrophobicContact CB-CD1 3.91Å; W25-I42 HydrophobicContact CG-CD1 4.14Å; W25-S49 PolarHBondContact NE1-OG 2.93Å; W25-L51 HydrophobicContact CB-CD1 4.2Å; W25-L51 HydrophobicContact CD2-CB 3.99Å; W25-L51 HydrophobicContact CD2-CD1 3.94Å; W25-L51 HydrophobicContact CE3-CB 4.25Å; W25-L51 HydrophobicContact CE3-CD1 3.91Å; W25-L51 HydrophobicContact CG-CB 4.49Å; W25-L51 HydrophobicContact CG-CD1 4.1Å; W25-L51 HydrophobicContact CH2-CB 4.27Å; W25-L51 HydrophobicContact CZ2-CB 4.01Å; W25-L51 HydrophobicContact CZ3-CB 4.38Å; W25-S65 WeakPolarHBondContact CA-O 3.5Å; W25-C66 HydrophobicContact CD2-CB 4.39Å; W25-C66 HydrophobicContact CE3-CB 4.02Å; W25-C66 HydrophobicContact CH2-CB 4.01Å; W25-C66 HydrophobicContact CZ2-CB 4.36Å; W25-C66 HydrophobicContact CZ3-CB 3.83Å
26F91.5Very high82.6Confident22 Ų2278.4 Ų78.410%0.09641%0.412CS..EExtended strand (participates in β ladder)trans-136141.4177.5-55.9-106.7000109.8K24 K30 Y64 S65 R67K24-F26 HydrophobicContact CB-CE2 3.7Å; K24-F26 HydrophobicContact CB-CZ 4.21Å; F26-K30 CarbonylContact C-O 3.6Å; F26-K30 WeakPolarHBondContact CA-O 3.38Å; F26-K30 WeakPolarHBondContact CB-O 3.38Å; F26-Y64 CarbonylContact O-C 3.49Å; F26-Y64 WeakPolarHBondContact O-CA 2.96Å; F26-S65 WeakPolarHBondContact CB-OG 3.08Å; F26-S65 PolarHBondContact N-O 3.21Å; F26-S65 PolarHBondContact O-N 3.35Å; F26-R67 HydrophobicContact CD2-CB 4.28Å; F26-R67 HydrophobicContact CE2-CB 3.75Å
27K92.4Very high82.6Confident25 Ų2577.5 Ų77.511%0.10941%0.407CS..EExtended strand (participates in β ladder)trans-114127167.5-172.5-167175.9-163.30107.6N29 K30 I32 N59 T61 N63 Y64K27-N29 VanDerWaalsContact C-N 3.26Å; K27-N29 PolarHBondContact O-N 3.38Å; K27-K30 PolarHBondContact N-O 3.35Å; K27-K30 PolarHBondContact O-N 3.09Å; K27-I32 HydrophobicContact CB-CD1 4.11Å; K27-I32 HydrophobicContact CB-CG1 3.99Å; K27-N59 PolarHBondContact NZ-O 3.25Å; K27-T61 WeakPolarHBondContact CE-O 3.27Å; K27-T61 PolarHBondContact NZ-O 3.41Å; K27-N63 CarbonylContact C-O 3.57Å; K27-N63 WeakPolarHBondContact CA-O 3.42Å; K27-Y64 HydrophobicContact CB-CD1 4.42Å; K27-Y64 HydrophobicContact CB-CE1 4.23Å; K27-Y64 HydrophobicContact CD-CE1 4.24Å; K27-Y64 HydrophobicContact CG-CD1 4.44Å; K27-Y64 HydrophobicContact CG-CE1 4.01Å; K27-Y64 HydrophobicContact CG-CE2 4.35Å
28D92Very high83Confident79 Ų7981.3 Ų81.342%0.42243%0.426SS..THydrogen-bonded Turntrans51.845.4179.2-53.8-44.6000112.7K30 G62 N63D28-K30 PolarHBondContact O-N 3.5Å; D28-K30 VanDerWaalsContact O-N 3.12Å; D28-G62 WeakPolarHBondContact OD1-CA 3.34Å; D28-N63 PolarHBondContact N-O 3.34Å; D28-N63 PolarHBondContact OD1-N 2.82Å
29N89.7Confident83.8Confident128 Ų12875.8 Ų75.868%0.68440%0.402SS*.THydrogen-bonded Turntrans63.25.9-176-57.7-34000115.9K27K27-N29 VanDerWaalsContact C-N 3.26Å; K27-N29 PolarHBondContact O-N 3.38Å
30K91.3Very high84.7Confident163 Ų16372.2 Ų72.271%0.70938%0.38SS*.EExtended strand (participates in β ladder)trans-102.3137.9174.5-64.7178.8-178176.20110.5F26 K27 D28 I32F26-K30 CarbonylContact C-O 3.6Å; F26-K30 WeakPolarHBondContact CA-O 3.38Å; F26-K30 WeakPolarHBondContact CB-O 3.38Å; K27-K30 PolarHBondContact N-O 3.35Å; K27-K30 PolarHBondContact O-N 3.09Å; D28-K30 PolarHBondContact O-N 3.5Å; D28-K30 VanDerWaalsContact O-N 3.12Å; K30-I32 PolarHBondContact O-N 3.02Å
31S90.8Very high85.6Confident76 Ų7672.3 Ų72.353%0.53138%0.375SS..EExtended strand (participates in β ladder)trans-64.3133178.4-172.20000109.7N33S31-N33 PolarHBondContact O-N 3.43Å; S31-N33 VanDerWaalsContact O-N 3.12Å
32I89.6Confident86.4Confident14 Ų1474.1 Ų74.17%0.07238%0.384CS..  trans-73.9107.9179.7-59.7179000108W25 K27 K30 H37 I40 I42 L51 Y64W25-I32 HydrophobicContact CB-CD1 3.97Å; W25-I32 HydrophobicContact CB-CG1 4.48Å; W25-I32 PolarHBondContact O-N 3.27Å; W25-I32 VanDerWaalsContact O-N 3.12Å; K27-I32 HydrophobicContact CB-CD1 4.11Å; K27-I32 HydrophobicContact CB-CG1 3.99Å; K30-I32 PolarHBondContact O-N 3.02Å; I32-H37 HydrophobicContact CG2-CB 4.3Å; I32-I40 HydrophobicContact CD1-CD1 4.41Å; I32-I40 HydrophobicContact CG2-CD1 4.14Å; I32-I40 HydrophobicContact CG2-CG2 4.23Å; I32-I42 HydrophobicContact CB-CD1 4.23Å; I32-I42 HydrophobicContact CG2-CD1 4.08Å; I32-L51 HydrophobicContact CD1-CD1 3.43Å; I32-L51 VanDerWaalsContact CD1-CD1 3.43Å; I32-Y64 HydrophobicContact CD1-CD1 4.24Å; I32-Y64 HydrophobicContact CD1-CE1 4.32Å
33N80.8Confident86.7Confident87 Ų8772.3 Ų72.347%0.46538%0.382SS..  trans-91.9112.2174.3-1645000109.1S31 P35 L36 H37S31-N33 PolarHBondContact O-N 3.43Å; S31-N33 VanDerWaalsContact O-N 3.12Å; N33-P35 VanDerWaalsContact C-N 3.33Å; N33-P35 WeakPolarHBondContact OD1-CD 3.1Å; N33-L36 HydrophobicContact CB-CD1 3.66Å; N33-L36 VanDerWaalsContact ND2-CD1 3.35Å; N33-L36 WeakPolarHBondContact ND2-CD1 3.34Å; N33-L36 PolarHBondContact O-N 3.22Å; N33-H37 PolarHBondContact O-N 2.87Å
34M77.5Confident86.6Confident82 Ų8275.2 Ų75.240%0.40440%0.404SS..THydrogen-bonded Turntrans-48.9-40.4-176.5-69.1-66.4-55.500115.2L36 H37 I40 I42M34-L36 VanDerWaalsContact C-N 3.3Å; M34-L36 PolarHBondContact O-N 3.26Å; M34-H37 CarbonylContact O-C 3.34Å; M34-H37 PolarHBondContact O-N 2.71Å; M34-I40 WeakPolarHBondContact CE-O 3.36Å; M34-I40 VanDerWaalsContact SD-O 3.41Å; M34-I42 HydrophobicContact SD-CB 4.15Å; M34-I42 HydrophobicContact SD-CD1 4.08Å; M34-I42 HydrophobicContact SD-CG1 4.03Å
35P73.8Confident86.3Confident106 Ų10673.9 Ų73.969%0.68841%0.406SS*.THydrogen-bonded Turntrans-66.3-28.1177.3-1933.9000113.9N33N33-P35 VanDerWaalsContact C-N 3.33Å; N33-P35 WeakPolarHBondContact OD1-CD 3.1Å
36L76.4Confident85.4Confident125 Ų12578.2 Ų78.265%0.65443%0.434SS*.THydrogen-bonded Turntrans-85.5-19177.3-75.8124.3000112.6N33 M34 P38N33-L36 HydrophobicContact CB-CD1 3.66Å; N33-L36 VanDerWaalsContact ND2-CD1 3.35Å; N33-L36 WeakPolarHBondContact ND2-CD1 3.34Å; N33-L36 PolarHBondContact O-N 3.22Å; M34-L36 VanDerWaalsContact C-N 3.3Å; M34-L36 PolarHBondContact O-N 3.26Å; L36-P38 WeakPolarHBondContact O-CD 3.42Å
37H78.5Confident84.8Confident69 Ų6980.4 Ų80.432%0.31944%0.443SS..  trans-12670.2-178.5-66.5-69.3000111.2I32 N33 M34 N39 I40I32-H37 HydrophobicContact CG2-CB 4.3Å; N33-H37 PolarHBondContact O-N 2.87Å; M34-H37 CarbonylContact O-C 3.34Å; M34-H37 PolarHBondContact O-N 2.71Å; H37-N39 PolarHBondContact O-N 3.36Å; H37-N39 VanDerWaalsContact O-N 3.16Å; H37-I40 HydrophobicContact CB-CB 4.14Å; H37-I40 HydrophobicContact CB-CD1 3.84Å; H37-I40 HydrophobicContact CB-CG1 3.97Å; H37-I40 PolarHBondContact O-N 3.13Å
38P79.7Confident84.6Confident110 Ų11083.4 Ų83.471%0.71446%0.457SS*.THydrogen-bonded Turntrans-64.2-22.8-174.425.9-35.3000114.1L36 I40L36-P38 WeakPolarHBondContact O-CD 3.42Å; P38-I40 VanDerWaalsContact C-N 3.3Å
39N85.1Confident84.5Confident58 Ų5879.9 Ų79.931%0.3144%0.439SS..THydrogen-bonded Turntrans-75.9-17.8175.9-165.421.6000112.9H37 I53 H55H37-N39 PolarHBondContact O-N 3.36Å; H37-N39 VanDerWaalsContact O-N 3.16Å; N39-I53 VanDerWaalsContact ND2-CG2 3.29Å; N39-I53 WeakPolarHBondContact ND2-CG2 3.45Å; N39-H55 PolarHBondContact ND2-O 2.9Å
40I90.6Very high84.5Confident2 Ų276 Ų761%0.0142%0.416CS..EExtended strand (participates in β ladder)trans-94.6124-179.4-55.4-176.2000108.6I32 M34 H37 P38 I42 L51 I53 Y64I32-I40 HydrophobicContact CD1-CD1 4.41Å; I32-I40 HydrophobicContact CG2-CD1 4.14Å; I32-I40 HydrophobicContact CG2-CG2 4.23Å; M34-I40 WeakPolarHBondContact CE-O 3.36Å; M34-I40 VanDerWaalsContact SD-O 3.41Å; H37-I40 HydrophobicContact CB-CB 4.14Å; H37-I40 HydrophobicContact CB-CD1 3.84Å; H37-I40 HydrophobicContact CB-CG1 3.97Å; H37-I40 PolarHBondContact O-N 3.13Å; P38-I40 VanDerWaalsContact C-N 3.3Å; I40-I42 HydrophobicContact CG2-CG1 4.16Å; I40-L51 HydrophobicContact CG2-CD1 3.97Å; I40-L51 HydrophobicContact CG2-CD2 3.89Å; I40-L51 HydrophobicContact CG2-CG 3.63Å; I40-I53 HydrophobicContact CD1-CD1 4.37Å; I40-I53 HydrophobicContact CG1-CD1 4.06Å; I40-I53 HydrophobicContact CG1-CG1 4.1Å; I40-Y64 HydrophobicContact CD1-CE1 4.49Å
41K90.8Very high84.6Confident117 Ų11768.2 Ų68.251%0.50938%0.383SS..EExtended strand (participates in β ladder)trans-110.3123.5172.4-67.4179.9-175.9171.70109.7R52K41-R52 PolarHBondContact N-O 3.29Å; K41-R52 PolarHBondContact O-N 3.25Å
42I91.2Very high84.7Confident46 Ų4668.2 Ų68.224%0.23637%0.371CS..EExtended strand (participates in β ladder)trans-111.4122.2175.7-62170000108.7W25 I32 M34 I40 E50 L51W25-I42 HydrophobicContact CB-CD1 3.91Å; W25-I42 HydrophobicContact CG-CD1 4.14Å; I32-I42 HydrophobicContact CB-CD1 4.23Å; I32-I42 HydrophobicContact CG2-CD1 4.08Å; M34-I42 HydrophobicContact SD-CB 4.15Å; M34-I42 HydrophobicContact SD-CD1 4.08Å; M34-I42 HydrophobicContact SD-CG1 4.03Å; I40-I42 HydrophobicContact CG2-CG1 4.16Å; I42-E50 CarbonylContact C-O 3.57Å; I42-E50 VanDerWaalsContact CA-O 3.31Å; I42-E50 WeakPolarHBondContact CA-O 3.43Å; I42-L51 HydrophobicContact CG1-CB 4.36Å; I42-L51 HydrophobicContact CG1-CD1 4.42Å; I42-L51 HydrophobicContact CG1-CG 4.21Å
43T88.6Confident84.8Confident91 Ų9167.6 Ų67.656%0.55837%0.368SS*.EExtended strand (participates in β ladder)trans-109.8122.6170.456.80000108.5S49 E50T43-S49 CarbonylContact O-C 3.5Å; T43-S49 VanDerWaalsContact O-CA 3.23Å; T43-S49 WeakPolarHBondContact O-CA 3.29Å; T43-S49 PolarHBondContact O-OG 3.43Å; T43-E50 PolarHBondContact N-O 3.47Å; T43-E50 PolarHBondContact O-N 3.44Å
44S86.4Confident85.2Confident78 Ų7865.9 Ų65.955%0.54536%0.357SS..EExtended strand (participates in β ladder)trans-121.2134.8-177.7-69.40000110.9S49S44-S49 PolarHBondContact OG-OG 3.15Å
45S82Confident85.8Confident66 Ų6668 Ų6846%0.46237%0.366SS..  trans-122.6175.6170.871.70000109.3K47 H48S45-K47 PolarHBondContact O-N 2.71Å; S45-H48 CarbonylContact C-O 3.54Å; S45-H48 WeakPolarHBondContact CA-O 2.95Å; S45-H48 PolarHBondContact N-O 3.22Å; S45-H48 WeakPolarHBondContact OG-CB 3.44Å; S45-H48 PolarHBondContact OG-N 2.88Å; S45-H48 PolarHBondContact OG-O 2.84Å
46T75Confident86.7Confident99 Ų9963 Ų6361%0.60733%0.333SS*.SBendtrans-54.2-28.7-172.350.10000115.6
47K79.5Confident87.4Confident68 Ų6860.7 Ų60.730%0.29632%0.321SS..SBendtrans-141.1-0.3-179.8-70.9-173177.2-179.20114.3K14 V15 G17 S45K14-K47 WeakPolarHBondContact CA-O 3.03Å; V15-K47 PolarHBondContact N-O 2.92Å; V15-K47 WeakPolarHBondContact O-CB 2.99Å; G17-K47 WeakPolarHBondContact O-CE 3.13Å; G17-K47 PolarHBondContact O-NZ 3.49Å; S45-K47 PolarHBondContact O-N 2.71Å
48H86.5Confident87.8Confident88 Ų8860.7 Ų60.741%0.40733%0.326SS..EExtended strand (participates in β ladder)trans-131.1137.9178.9-52.987.4000109.5C13 K14 S45C13-H48 CarbonylContact O-C 3.55Å; C13-H48 WeakPolarHBondContact O-CA 3.4Å; K14-H48 WeakPolarHBondContact CD-NE2 3.47Å; K14-H48 WeakPolarHBondContact CE-NE2 3.49Å; K14-H48 PolarHBondContact NZ-NE2 2.79Å; S45-H48 CarbonylContact C-O 3.54Å; S45-H48 WeakPolarHBondContact CA-O 2.95Å; S45-H48 PolarHBondContact N-O 3.22Å; S45-H48 WeakPolarHBondContact OG-CB 3.44Å; S45-H48 PolarHBondContact OG-N 2.88Å; S45-H48 PolarHBondContact OG-O 2.84Å
49S90Very high88.3Confident4 Ų461.3 Ų61.33%0.02832%0.323CS..EExtended strand (participates in β ladder)trans-137.6143.9172.7-174.70000109.5C13 I23 W25 T43 S44C13-S49 PolarHBondContact N-O 3.08Å; C13-S49 PolarHBondContact O-N 2.89Å; I23-S49 VanDerWaalsContact CG2-CB 3.48Å; W25-S49 PolarHBondContact NE1-OG 2.93Å; T43-S49 CarbonylContact O-C 3.5Å; T43-S49 VanDerWaalsContact O-CA 3.23Å; T43-S49 WeakPolarHBondContact O-CA 3.29Å; T43-S49 PolarHBondContact O-OG 3.43Å; S44-S49 PolarHBondContact OG-OG 3.15Å
50E90.6Very high88.5Confident47 Ų4759.2 Ų59.222%0.2231%0.312CS..EExtended strand (participates in β ladder)trans-126.3129.5179-175.5177.2120.800109.5I10 L11 K12 I42 T43I10-E50 HydrophobicContact CG2-CG 3.48Å; I10-E50 VanDerWaalsContact CG2-CG 3.48Å; L11-E50 CarbonylContact O-C 3.5Å; L11-E50 WeakPolarHBondContact O-CA 2.97Å; K12-E50 WeakPolarHBondContact CE-OE2 3.31Å; K12-E50 HydrophobicContact CG-CG 4.06Å; I42-E50 CarbonylContact C-O 3.57Å; I42-E50 VanDerWaalsContact CA-O 3.31Å; I42-E50 WeakPolarHBondContact CA-O 3.43Å; T43-E50 PolarHBondContact N-O 3.47Å; T43-E50 PolarHBondContact O-N 3.44Å
51L92.8Very high88.6Confident0 Ų060.2 Ų60.20%032%0.318CS..EExtended strand (participates in β ladder)trans-104.4123.5169.5-178.4160.6000108.2I10 L11 W25 I32 I40 I42 I53 Y64I10-L51 CarbonylContact C-O 3.6Å; I10-L51 WeakPolarHBondContact CA-O 3.23Å; L11-L51 HydrophobicContact CB-CB 4.34Å; L11-L51 HydrophobicContact CD1-CD2 4.43Å; L11-L51 PolarHBondContact N-O 3.25Å; L11-L51 PolarHBondContact O-N 3.03Å; W25-L51 HydrophobicContact CB-CD1 4.2Å; W25-L51 HydrophobicContact CD2-CB 3.99Å; W25-L51 HydrophobicContact CD2-CD1 3.94Å; W25-L51 HydrophobicContact CE3-CB 4.25Å; W25-L51 HydrophobicContact CE3-CD1 3.91Å; W25-L51 HydrophobicContact CG-CB 4.49Å; W25-L51 HydrophobicContact CG-CD1 4.1Å; W25-L51 HydrophobicContact CH2-CB 4.27Å; W25-L51 HydrophobicContact CZ2-CB 4.01Å; W25-L51 HydrophobicContact CZ3-CB 4.38Å; I32-L51 HydrophobicContact CD1-CD1 3.43Å; I32-L51 VanDerWaalsContact CD1-CD1 3.43Å; I40-L51 HydrophobicContact CG2-CD1 3.97Å; I40-L51 HydrophobicContact CG2-CD2 3.89Å; I40-L51 HydrophobicContact CG2-CG 3.63Å; I42-L51 HydrophobicContact CG1-CB 4.36Å; I42-L51 HydrophobicContact CG1-CD1 4.42Å; I42-L51 HydrophobicContact CG1-CG 4.21Å; L51-I53 HydrophobicContact CD2-CD1 4.29Å; L51-I53 HydrophobicContact CD2-CG1 3.91Å; L51-Y64 HydrophobicContact CD1-CD1 3.93Å; L51-Y64 HydrophobicContact CD1-CE1 4.27Å; L51-Y64 HydrophobicContact CD2-CD1 4.5Å; L51-Y64 HydrophobicContact CD2-CE1 4.41Å
52R92.4Very high88.6Confident76 Ų7654.8 Ų54.829%0.28730%0.295SS..EExtended strand (participates in β ladder)trans-122.5135-178-178.6167.4178.1-178-7.7111.3L9 I10 K41 E54L9-R52 CarbonylContact O-C 3.53Å; L9-R52 WeakPolarHBondContact O-CA 3.36Å; I10-R52 HydrophobicContact CD1-CG 4.31Å; I10-R52 HydrophobicContact CG1-CB 4.35Å; I10-R52 HydrophobicContact CG1-CG 3.99Å; K41-R52 PolarHBondContact N-O 3.29Å; K41-R52 PolarHBondContact O-N 3.25Å; R52-E54 IonicContact CZ-OE1 3Å; R52-E54 IonicContact CZ-OE2 2.97Å; R52-E54 VanDerWaalsContact CZ-OE2 3.29Å; R52-E54 IonicContact NE-OE1 3.9Å; R52-E54 PolarHBondContact NE-OE1 3.14Å; R52-E54 IonicContact NE-OE2 2.83Å; R52-E54 PolarHBondContact NE-OE2 3.36Å; R52-E54 IonicContact NH1-OE1 3.9Å; R52-E54 IonicContact NH2-OE1 3.89Å; R52-E54 PolarHBondContact NH2-OE1 3.39Å; R52-E54 IonicContact NH2-OE2 2.9Å; R52-E54 PolarHBondContact NH2-OE2 3.45Å
53I93.1Very high88.7Confident0 Ų054.1 Ų54.10%029%0.292CS..EExtended strand (participates in β ladder)trans-124.5121.1169.1-48.9-174000106.2R8 L9 N39 I40 L51 V56 D60R8-I53 CarbonylContact C-O 3.56Å; R8-I53 VanDerWaalsContact CA-O 3.29Å; R8-I53 WeakPolarHBondContact CA-O 3.34Å; L9-I53 HydrophobicContact CB-CB 4.21Å; L9-I53 HydrophobicContact CD2-CD1 4Å; L9-I53 HydrophobicContact CD2-CG1 4.43Å; L9-I53 PolarHBondContact N-O 2.68Å; L9-I53 PolarHBondContact O-N 3.17Å; N39-I53 VanDerWaalsContact ND2-CG2 3.29Å; N39-I53 WeakPolarHBondContact ND2-CG2 3.45Å; I40-I53 HydrophobicContact CD1-CD1 4.37Å; I40-I53 HydrophobicContact CG1-CD1 4.06Å; I40-I53 HydrophobicContact CG1-CG1 4.1Å; L51-I53 HydrophobicContact CD2-CD1 4.29Å; L51-I53 HydrophobicContact CD2-CG1 3.91Å; I53-V56 HydrophobicContact CB-CG2 4Å; I53-V56 HydrophobicContact CG2-CG2 3.93Å; I53-D60 HydrophobicContact CD1-CB 4.34Å
54E89.1Confident89Confident52 Ų5249.8 Ų49.824%0.24327%0.266CS..SBendtrans-75.1-45.9-175.6-62-66-179.100112.1R7 R8 R52R7-E54 CarbonylContact C-O 3.56Å; R8-E54 VanDerWaalsContact CA-O 3.26Å; R8-E54 WeakPolarHBondContact CA-O 3.22Å; R8-E54 PolarHBondContact N-O 2.04Å; R52-E54 IonicContact CZ-OE1 3Å; R52-E54 IonicContact CZ-OE2 2.97Å; R52-E54 VanDerWaalsContact CZ-OE2 3.29Å; R52-E54 IonicContact NE-OE1 3.9Å; R52-E54 PolarHBondContact NE-OE1 3.14Å; R52-E54 IonicContact NE-OE2 2.83Å; R52-E54 PolarHBondContact NE-OE2 3.36Å; R52-E54 IonicContact NH1-OE1 3.9Å; R52-E54 IonicContact NH2-OE1 3.89Å; R52-E54 PolarHBondContact NH2-OE1 3.39Å; R52-E54 IonicContact NH2-OE2 2.9Å; R52-E54 PolarHBondContact NH2-OE2 3.45Å
55H90.2Very high89.1Confident126 Ų12646.5 Ų46.558%0.58324%0.242SC*.SBendtrans-125.399.1178.6-56.8102.8000108.2N39N39-H55 PolarHBondContact ND2-O 2.9Å
56V91.4Very high89.5Confident0 Ų043.4 Ų43.40%022%0.221CC..  trans-73.2131.4-179.6177.40000109.5I3 E5 G6 R7 L9 I53 D60 V83I3-V56 HydrophobicContact CD1-CG2 4.15Å; I3-V56 HydrophobicContact CG2-CG1 4.02Å; E5-V56 CarbonylContact C-O 3.52Å; E5-V56 WeakPolarHBondContact CA-O 3.41Å; E5-V56 WeakPolarHBondContact CG-O 3.38Å; G6-V56 PolarHBondContact N-O 3.22Å; R7-V56 WeakPolarHBondContact O-CB 3.13Å; R7-V56 WeakPolarHBondContact O-CG2 3Å; R7-V56 PolarHBondContact O-N 3.23Å; L9-V56 HydrophobicContact CB-CG2 3.47Å; L9-V56 VanDerWaalsContact CB-CG2 3.47Å; I53-V56 HydrophobicContact CB-CG2 4Å; I53-V56 HydrophobicContact CG2-CG2 3.93Å; V56-D60 HydrophobicContact CG1-CB 4.03Å; V56-V83 HydrophobicContact CG1-CB 4.08Å; V56-V83 HydrophobicContact CG1-CG1 3.64Å; V56-V83 HydrophobicContact CG1-CG2 3.26Å
57I91.1Very high90.1Very high78 Ų7841.9 Ų41.940%0.420%0.204SC..  trans-109.2161.4174.457.7167.6000110.9N59 D60I57-N59 HydrophobicContact CD1-CB 3.99Å; I57-N59 HydrophobicContact CG1-CB 4.3Å; I57-N59 PolarHBondContact O-N 3.38Å; I57-N59 VanDerWaalsContact O-N 3.08Å; I57-D60 HydrophobicContact CG1-CB 4.49Å; I57-D60 WeakPolarHBondContact CG1-OD2 3.4Å; I57-D60 PolarHBondContact N-OD2 2.95Å; I57-D60 VanDerWaalsContact O-CB 3.31Å; I57-D60 WeakPolarHBondContact O-CB 3.05Å; I57-D60 PolarHBondContact O-N 3.27Å
58T88Confident90.4Very high69 Ų6938.9 Ų38.942%0.42319%0.192SC..G310 helixtrans-50.8-35.8178.750.30000114.1E5 D60 T61E5-T58 PolarHBondContact OE1-N 2.75Å; T58-D60 VanDerWaalsContact C-N 3.25Å; T58-D60 PolarHBondContact O-N 3.12Å; T58-T61 VanDerWaalsContact O-CB 3.26Å; T58-T61 WeakPolarHBondContact O-CB 3.33Å; T58-T61 PolarHBondContact O-N 3.02Å; T58-T61 PolarHBondContact O-OG1 3.12Å
59N89Confident90.2Very high122 Ų12236.9 Ų36.965%0.65218%0.183SC*.G310 helixtrans-70.4-13.4177.4-166.840.6000114.5K27 I57 T61K27-N59 PolarHBondContact NZ-O 3.25Å; I57-N59 HydrophobicContact CD1-CB 3.99Å; I57-N59 HydrophobicContact CG1-CB 4.3Å; I57-N59 PolarHBondContact O-N 3.38Å; I57-N59 VanDerWaalsContact O-N 3.08Å; N59-T61 PolarHBondContact O-N 2.72Å
60D90.8Very high89.6Confident14 Ų1438.8 Ų38.88%0.07520%0.196CC..G310 helixtrans-77.2-8.9173.7-66.6-32.6000112.3I53 V56 I57 T58 G62 Y64 V83I53-D60 HydrophobicContact CD1-CB 4.34Å; V56-D60 HydrophobicContact CG1-CB 4.03Å; I57-D60 HydrophobicContact CG1-CB 4.49Å; I57-D60 WeakPolarHBondContact CG1-OD2 3.4Å; I57-D60 PolarHBondContact N-OD2 2.95Å; I57-D60 VanDerWaalsContact O-CB 3.31Å; I57-D60 WeakPolarHBondContact O-CB 3.05Å; I57-D60 PolarHBondContact O-N 3.27Å; T58-D60 VanDerWaalsContact C-N 3.25Å; T58-D60 PolarHBondContact O-N 3.12Å; D60-G62 PolarHBondContact O-N 2.83Å; D60-Y64 VanDerWaalsContact O-CE2 3.27Å; D60-Y64 WeakPolarHBondContact O-CE2 3.44Å; D60-Y64 PolarHBondContact O-OH 3.12Å; D60-V83 HydrophobicContact CB-CG2 4.4Å
61T91.3Very high88.9Confident23 Ų2345.7 Ų45.714%0.14123%0.228CC..  trans-51135.8168.1-63.20000110.2K27 T58 N59 F80 V81 V83K27-T61 WeakPolarHBondContact CE-O 3.27Å; K27-T61 PolarHBondContact NZ-O 3.41Å; T58-T61 VanDerWaalsContact O-CB 3.26Å; T58-T61 WeakPolarHBondContact O-CB 3.33Å; T58-T61 PolarHBondContact O-N 3.02Å; T58-T61 PolarHBondContact O-OG1 3.12Å; N59-T61 PolarHBondContact O-N 2.72Å; T61-F80 HydrophobicContact CG2-CZ 4.03Å; T61-V81 VanDerWaalsContact CA-O 3.3Å; T61-V81 WeakPolarHBondContact CA-O 3.18Å; T61-V81 WeakPolarHBondContact CG2-O 3.44Å; T61-V83 WeakPolarHBondContact OG1-CB 3.29Å; T61-V83 PolarHBondContact OG1-N 2.86Å
62G92.6Very high88Confident3 Ų354.4 Ų54.43%0.03127%0.269CS..EExtended strand (participates in β ladder)trans160.7178.8-179.700000113.6D28 D60 V81D28-G62 WeakPolarHBondContact OD1-CA 3.34Å; D60-G62 PolarHBondContact O-N 2.83Å; G62-V81 PolarHBondContact N-O 2.87Å; G62-V81 PolarHBondContact O-N 2.85Å
63N93.4Very high87.2Confident33 Ų3355.3 Ų55.318%0.17628%0.28CS..EExtended strand (participates in β ladder)trans-92.9107.7177.9-170.711.7000111K27 D28 W78 V79 F80K27-N63 CarbonylContact C-O 3.57Å; K27-N63 WeakPolarHBondContact CA-O 3.42Å; D28-N63 PolarHBondContact N-O 3.34Å; D28-N63 PolarHBondContact OD1-N 2.82Å; N63-W78 WeakPolarHBondContact OD1-CB 3.15Å; N63-V79 PolarHBondContact OD1-O 2.85Å; N63-F80 HydrophobicContact CB-CD2 4.35Å
64Y93.2Very high86.7Confident0 Ų061 Ų610%031%0.306CS..EExtended strand (participates in β ladder)trans-93.2123.6177.4-69.4-96.2000109.7L11 F26 K27 I32 I40 L51 D60 W78 V79 V81L11-Y64 HydrophobicContact CD1-CD1 4.13Å; L11-Y64 HydrophobicContact CD1-CD2 4.43Å; L11-Y64 HydrophobicContact CD1-CG 3.81Å; F26-Y64 CarbonylContact O-C 3.49Å; F26-Y64 WeakPolarHBondContact O-CA 2.96Å; K27-Y64 HydrophobicContact CB-CD1 4.42Å; K27-Y64 HydrophobicContact CB-CE1 4.23Å; K27-Y64 HydrophobicContact CD-CE1 4.24Å; K27-Y64 HydrophobicContact CG-CD1 4.44Å; K27-Y64 HydrophobicContact CG-CE1 4.01Å; K27-Y64 HydrophobicContact CG-CE2 4.35Å; I32-Y64 HydrophobicContact CD1-CD1 4.24Å; I32-Y64 HydrophobicContact CD1-CE1 4.32Å; I40-Y64 HydrophobicContact CD1-CE1 4.49Å; L51-Y64 HydrophobicContact CD1-CD1 3.93Å; L51-Y64 HydrophobicContact CD1-CE1 4.27Å; L51-Y64 HydrophobicContact CD2-CD1 4.5Å; L51-Y64 HydrophobicContact CD2-CE1 4.41Å; D60-Y64 VanDerWaalsContact O-CE2 3.27Å; D60-Y64 WeakPolarHBondContact O-CE2 3.44Å; D60-Y64 PolarHBondContact O-OH 3.12Å; Y64-W78 CarbonylContact O-C 3.53Å; Y64-W78 WeakPolarHBondContact O-CA 3.41Å; Y64-V79 PolarHBondContact N-O 3.32Å; Y64-V79 PolarHBondContact O-N 2.73Å; Y64-V81 HydrophobicContact CD2-CB 3.92Å; Y64-V81 HydrophobicContact CD2-CG2 3.64Å; Y64-V81 HydrophobicContact CE2-CB 3.95Å; Y64-V81 HydrophobicContact CE2-CG2 4.08Å
65S89.9Confident86.4Confident8 Ų860.7 Ų60.76%0.05631%0.306CS..EExtended strand (participates in β ladder)trans-122.2138175.668.90000112.4W25 F26 K77W25-S65 WeakPolarHBondContact CA-O 3.5Å; F26-S65 WeakPolarHBondContact CB-OG 3.08Å; F26-S65 PolarHBondContact N-O 3.21Å; F26-S65 PolarHBondContact O-N 3.35Å; S65-K77 CarbonylContact C-O 3.51Å; S65-K77 WeakPolarHBondContact CA-O 3.46Å; S65-K77 WeakPolarHBondContact CB-O 3.38Å
66C88.9Confident86.1Confident1 Ų157.8 Ų57.81%0.00730%0.3CS..EExtended strand (participates in β ladder)trans-102.3127.7169.5175.10000108.1C13 I23 W25 S76 K77C13-C66 HydrophobicContact CB-CB 3.67Å; C13-C66 WeakPolarHBondContact CB-SG 3.38Å; C13-C66 WeakPolarHBondContact SG-CB 3.27Å; C13-C66 CovalentContact SG-SG 2.03Å; C13-C66 PolarHBondContact SG-SG 2.91Å; I23-C66 WeakPolarHBondContact CG2-SG 3.27Å; W25-C66 HydrophobicContact CD2-CB 4.39Å; W25-C66 HydrophobicContact CE3-CB 4.02Å; W25-C66 HydrophobicContact CH2-CB 4.01Å; W25-C66 HydrophobicContact CZ2-CB 4.36Å; W25-C66 HydrophobicContact CZ3-CB 3.83Å; C66-S76 VanDerWaalsContact O-CA 3.27Å; C66-S76 WeakPolarHBondContact O-CA 3.25Å; C66-K77 PolarHBondContact N-O 3.11Å; C66-K77 PolarHBondContact O-N 3.31Å
67R87.9Confident85.9Confident68 Ų6860.6 Ų60.626%0.25731%0.312SS..EExtended strand (participates in β ladder)trans-117.5120.7176.1-168.9179.1-71.1167.81.2109.9I23 K24 F26 E69 I75I23-R67 WeakPolarHBondContact CA-O 3.21Å; K24-R67 PolarHBondContact N-O 2.8Å; K24-R67 PolarHBondContact O-N 3.24Å; F26-R67 HydrophobicContact CD2-CB 4.28Å; F26-R67 HydrophobicContact CE2-CB 3.75Å; R67-E69 WeakPolarHBondContact CD-OE1 3.29Å; R67-E69 HydrophobicContact CG-CG 3.9Å; R67-E69 IonicContact NH1-OE1 3.98Å; R67-I75 CarbonylContact C-O 3.44Å; R67-I75 VanDerWaalsContact CA-O 3.29Å; R67-I75 WeakPolarHBondContact CA-O 3.11Å
68G85.9Confident85.8Confident4 Ų464.9 Ų64.94%0.04132%0.323CS..EExtended strand (participates in β ladder)trans-91.8118.9167.200000109.6Q22 Q74 I75Q22-G68 CarbonylContact O-C 3.58Å; Q22-G68 WeakPolarHBondContact O-CA 3.16Å; G68-Q74 WeakPolarHBondContact O-CA 3.35Å; G68-I75 PolarHBondContact N-O 3.02Å; G68-I75 PolarHBondContact O-N 3.41Å
69E81.9Confident85.9Confident47 Ų4763.2 Ų63.222%0.2231%0.313CS..EExtended strand (participates in β ladder)trans-112.4128.1179.2-64.7176.7-177.700109.9P21 Q22 K24 R67 Q74P21-E69 WeakPolarHBondContact CA-O 3.26Å; Q22-E69 PolarHBondContact N-O 2.62Å; Q22-E69 PolarHBondContact O-N 3.47Å; K24-E69 WeakPolarHBondContact CE-OE2 3.34Å; K24-E69 IonicContact NZ-OE1 2.71Å; K24-E69 IonicContact NZ-OE2 2.76Å; K24-E69 PolarHBondContact NZ-OE2 2.87Å; R67-E69 WeakPolarHBondContact CD-OE1 3.29Å; R67-E69 HydrophobicContact CG-CG 3.9Å; R67-E69 IonicContact NH1-OE1 3.98Å; E69-Q74 HydrophobicContact CG-CB 4.18Å
70S77.7Confident86Confident44 Ų4462 Ų6231%0.30830%0.302SS..  trans-113167.8165.6178.50000108.6T19 Q72 N73T19-S70 PolarHBondContact OG1-OG 3.42Å; S70-Q72 PolarHBondContact O-N 2.79Å; S70-N73 WeakPolarHBondContact CA-O 3.31Å; S70-N73 PolarHBondContact N-O 2.95Å; S70-N73 PolarHBondContact O-N 2.96Å
71Q76.4Confident86Confident191 Ų19161.3 Ų61.389%0.89330%0.298SS*.SBendtrans-56.3-26.4-176.3-170173.90.800113.7
72Q73.9Confident86Confident184 Ų18460.9 Ų60.986%0.8630%0.296SS*.SBendtrans-119.9-15.3-175-66.2165.3-400113.8S70S70-Q72 PolarHBondContact O-N 2.79Å
73N76.2Confident86Confident95 Ų9560.8 Ų60.851%0.50830%0.295SS..  trans-145.7148.8-172.3-163.515.3000111.5S70S70-N73 WeakPolarHBondContact CA-O 3.31Å; S70-N73 PolarHBondContact N-O 2.95Å; S70-N73 PolarHBondContact O-N 2.96Å
74Q83Confident86Confident119 Ų11961.3 Ų61.356%0.55630%0.295SS*.EExtended strand (participates in β ladder)trans-129.4141.1174.560.5178.7-8.900109.7G68 E69G68-Q74 WeakPolarHBondContact O-CA 3.35Å; E69-Q74 HydrophobicContact CG-CB 4.18Å
75I81.9Confident85.9Confident45 Ų4562.2 Ų62.223%0.23130%0.301CS..EExtended strand (participates in β ladder)trans-129.3137.2172-170.8166.5000108.9R67 G68 A364 V366R67-I75 CarbonylContact C-O 3.44Å; R67-I75 VanDerWaalsContact CA-O 3.29Å; R67-I75 WeakPolarHBondContact CA-O 3.11Å; G68-I75 PolarHBondContact N-O 3.02Å; G68-I75 PolarHBondContact O-N 3.41Å; I75-A364 WeakPolarHBondContact CD1-O 3.37Å; I75-A364 HydrophobicContact CG2-CB 4.42Å; I75-V366 HydrophobicContact CD1-CG2 4.33Å; I75-V366 HydrophobicContact CG1-CG2 4.42Å; I75-V366 HydrophobicContact CG2-CG2 4.21Å
76S84.5Confident86Confident66 Ų6664.6 Ų64.646%0.46232%0.321SS..EExtended strand (participates in β ladder)trans-131.3144.7175.956.70000111.3C66C66-S76 VanDerWaalsContact O-CA 3.27Å; C66-S76 WeakPolarHBondContact O-CA 3.25Å
77K85.9Confident86Confident59 Ų5965.5 Ų65.526%0.25733%0.327SS..EExtended strand (participates in β ladder)trans-131.9153.9165.2-77.6-156.3178.6172.90110S65 C66 V366 W368S65-K77 CarbonylContact C-O 3.51Å; S65-K77 WeakPolarHBondContact CA-O 3.46Å; S65-K77 WeakPolarHBondContact CB-O 3.38Å; C66-K77 PolarHBondContact N-O 3.11Å; C66-K77 PolarHBondContact O-N 3.31Å; K77-V366 HydrophobicContact CB-CG1 4.43Å; K77-V366 HydrophobicContact CD-CB 3.94Å; K77-V366 HydrophobicContact CD-CG1 4.19Å; K77-V366 HydrophobicContact CG-CB 4.14Å; K77-V366 HydrophobicContact CG-CG1 4.43Å; K77-V366 PolarHBondContact NZ-O 3.26Å; K77-W368 HydrophobicContact CB-CZ2 4.07Å
78W89Confident86.2Confident168 Ų16868.4 Ų68.464%0.63636%0.355SS*.EExtended strand (participates in β ladder)trans-135.2156-174.267.5-99.3000111.9N63 Y64 F80N63-W78 WeakPolarHBondContact OD1-CB 3.15Å; Y64-W78 CarbonylContact O-C 3.53Å; Y64-W78 WeakPolarHBondContact O-CA 3.41Å; W78-F80 HydrophobicContact CZ3-CB 4.14Å
79V90.2Very high86.4Confident33 Ų3373.2 Ų73.220%0.238%0.383CS..EExtended strand (participates in β ladder)trans-139.5130.3174.7610000108.8M1 L11 N63 Y64 V81M1-V79 HydrophobicContact CB-CG2 4.21Å; L11-V79 HydrophobicContact CD1-CG1 4.16Å; L11-V79 HydrophobicContact CD2-CG1 4.14Å; N63-V79 PolarHBondContact OD1-O 2.85Å; Y64-V79 PolarHBondContact N-O 3.32Å; Y64-V79 PolarHBondContact O-N 2.73Å; V79-V81 HydrophobicContact CG1-CG2 4.36Å
80F91.8Very high86.8Confident96 Ų9675.2 Ų75.242%0.42140%0.395SS..EExtended strand (participates in β ladder)trans-83.4118.3171.7-170.7-101.2000109.5M1 T61 N63 W78M1-F80 PolarHBondContact N-O 3.18Å; T61-F80 HydrophobicContact CG2-CZ 4.03Å; N63-F80 HydrophobicContact CB-CD2 4.35Å; W78-F80 HydrophobicContact CZ3-CB 4.14Å
81V91Very high87.3Confident0 Ų077 Ų770%040%0.401CS..EExtended strand (participates in β ladder)trans-100.9120.9175.4179.40000107.7M1 I3 L9 T61 G62 Y64 V79 V83M1-V81 WeakPolarHBondContact O-CA 3.42Å; I3-V81 HydrophobicContact CG2-CG1 3.87Å; L9-V81 HydrophobicContact CD2-CG1 4.05Å; L9-V81 HydrophobicContact CD2-CG2 4.24Å; T61-V81 VanDerWaalsContact CA-O 3.3Å; T61-V81 WeakPolarHBondContact CA-O 3.18Å; T61-V81 WeakPolarHBondContact CG2-O 3.44Å; G62-V81 PolarHBondContact N-O 2.87Å; G62-V81 PolarHBondContact O-N 2.85Å; Y64-V81 HydrophobicContact CD2-CB 3.92Å; Y64-V81 HydrophobicContact CD2-CG2 3.64Å; Y64-V81 HydrophobicContact CE2-CB 3.95Å; Y64-V81 HydrophobicContact CE2-CG2 4.08Å; V79-V81 HydrophobicContact CG1-CG2 4.36Å; V81-V83 HydrophobicContact CG1-CG2 4.35Å
82S90.9Very high87.9Confident15 Ų1567.9 Ų67.911%0.10536%0.358CS..EExtended strand (participates in β ladder)trans-111.7115.5177.3-170.90000108.7M1 E2 I3M1-S82 PolarHBondContact O-N 3.22Å; E2-S82 CarbonylContact C-O 3.59Å; E2-S82 VanDerWaalsContact CA-O 3.29Å; E2-S82 WeakPolarHBondContact CA-O 3.3Å; I3-S82 PolarHBondContact N-O 3.21Å
83V92.6Very high88.6Confident1 Ų164 Ų641%0.00634%0.344CS..EExtended strand (participates in β ladder)trans-95.5132.2180-172.60000109I3 E5 V56 D60 T61 V81I3-V83 HydrophobicContact CG2-CB 4.31Å; I3-V83 HydrophobicContact CG2-CG1 4.42Å; I3-V83 HydrophobicContact CG2-CG2 3.81Å; I3-V83 VanDerWaalsContact O-CA 3.31Å; I3-V83 WeakPolarHBondContact O-CA 3.26Å; E5-V83 HydrophobicContact CB-CG1 4.24Å; V56-V83 HydrophobicContact CG1-CB 4.08Å; V56-V83 HydrophobicContact CG1-CG1 3.64Å; V56-V83 HydrophobicContact CG1-CG2 3.26Å; D60-V83 HydrophobicContact CB-CG2 4.4Å; T61-V83 WeakPolarHBondContact OG1-CB 3.29Å; T61-V83 PolarHBondContact OG1-N 2.86Å; V81-V83 HydrophobicContact CG1-CG2 4.35Å
84Y92.7Very high89.1Confident44 Ų4465 Ų6517%0.17335%0.346CS..EExtended strand (participates in β ladder)trans-127.5152.5177.767-91.1000111.2E2 I3 H4 E5 F98 I99E2-Y84 HydrophobicContact CB-CD1 4.04Å; E2-Y84 HydrophobicContact CB-CE1 3.8Å; I3-Y84 VanDerWaalsContact C-CE1 3.4Å; I3-Y84 VanDerWaalsContact O-CD1 3.23Å; I3-Y84 WeakPolarHBondContact O-CD1 3.45Å; I3-Y84 PolarHBondContact O-N 2.99Å; H4-Y84 CarbonylContact C-O 3.53Å; H4-Y84 WeakPolarHBondContact CA-O 3.49Å; H4-Y84 HydrophobicContact CB-CE2 4.02Å; H4-Y84 AromaticContact CD2-CE2 3.75Å; E5-Y84 PolarHBondContact N-O 3.29Å; Y84-F98 HydrophobicContact CD2-CB 4.2Å; Y84-F98 AromaticContact CD2-CD1 3.46Å; Y84-F98 HydrophobicContact CD2-CD1 3.46Å; Y84-F98 VanDerWaalsContact CD2-CD1 3.46Å; Y84-F98 HydrophobicContact CD2-CE1 4.12Å; Y84-F98 HydrophobicContact CD2-CG 4.05Å; Y84-F98 AromaticContact CE2-CD1 3.54Å; Y84-F98 HydrophobicContact CE2-CD1 3.54Å; Y84-F98 AromaticContact CE2-CE1 3.69Å; Y84-F98 HydrophobicContact CE2-CE1 3.69Å; Y84-F98 HydrophobicContact CE2-CG 4.37Å; Y84-I99 WeakPolarHBondContact CA-O 3.45Å
85S92.3Very high89.5Confident19 Ų1959.8 Ų59.813%0.13332%0.324CS..EExtended strand (participates in β ladder)trans-120.5158.3174.2590000110.8E5 F98 I99E5-S85 VanDerWaalsContact OE2-CB 3.22Å; E5-S85 WeakPolarHBondContact OE2-CB 3.45Å; S85-F98 CarbonylContact O-C 3.6Å; S85-F98 WeakPolarHBondContact O-CA 3.49Å; S85-I99 PolarHBondContact N-O 3.04Å; S85-I99 VanDerWaalsContact N-O 3.1Å; S85-I99 PolarHBondContact O-N 3.33Å
86A90.6Very high89.9Confident57 Ų5760.9 Ų60.947%0.47133%0.333SS..EExtended strand (participates in β ladder)trans-71.8142.6171.700000110.2
87C90.7Very high90.4Very high21 Ų2158.3 Ų58.314%0.14232%0.315CS..  trans-64.9140.2173.4-55.60000110.6V89 C97 F98 I99C87-V89 WeakPolarHBondContact CB-O 3.45Å; C87-V89 PolarHBondContact O-N 2.79Å; C87-C97 HydrophobicContact CB-CB 3.61Å; C87-C97 WeakPolarHBondContact CB-SG 3.41Å; C87-C97 PolarHBondContact N-O 3.16Å; C87-C97 WeakPolarHBondContact SG-CB 3.22Å; C87-C97 CovalentContact SG-SG 2.03Å; C87-C97 PolarHBondContact SG-SG 2.81Å; C87-F98 PolarHBondContact SG-N 2.82Å; C87-I99 HydrophobicContact CB-CG1 4.4Å
88P90.5Very high90.7Very high129 Ų12957.1 Ų57.184%0.83831%0.31SS*.SBendtrans-58.3-34.5174.9-25.834000113.4
89V91.5Very high90.8Very high104 Ų10451.2 Ų51.263%0.6329%0.29SS*.SBendtrans-124.9126.6173.1-179.40000107.8C87 I91C87-V89 WeakPolarHBondContact CB-O 3.45Å; C87-V89 PolarHBondContact O-N 2.79Å; V89-I91 HydrophobicContact CG1-CG2 4.46Å; V89-I91 PolarHBondContact O-N 2.83Å; V89-I91 VanDerWaalsContact O-N 3.16Å
90N88.8Confident90.6Very high89 Ų8951 Ų5148%0.47629%0.288SS..  trans-77.5101.3174.8-1715.7000109.9C92 G95 C97N90-C92 VanDerWaalsContact C-N 3.34Å; N90-C92 PolarHBondContact ND2-O 3.26Å; N90-C92 WeakPolarHBondContact OD1-CA 3.39Å; N90-C92 VanDerWaalsContact OD1-CB 3.29Å; N90-C92 WeakPolarHBondContact OD1-CB 3.25Å; N90-C92 PolarHBondContact OD1-N 2.84Å; N90-C92 PolarHBondContact OD1-O 2.76Å; N90-C92 VanDerWaalsContact OD1-O 3.08Å; N90-G95 PolarHBondContact ND2-O 2.89Å; N90-G95 VanDerWaalsContact ND2-O 3.07Å; N90-C97 VanDerWaalsContact OD1-CB 3.31Å; N90-C97 WeakPolarHBondContact OD1-CB 3.33Å
91I88.5Confident90Very high82 Ų8251.8 Ų51.842%0.42130%0.297SS..  trans-86.3-8.1173.162.2173.8000112.8V89 N93 F116V89-I91 HydrophobicContact CG1-CG2 4.46Å; V89-I91 PolarHBondContact O-N 2.83Å; V89-I91 VanDerWaalsContact O-N 3.16Å; I91-N93 PolarHBondContact O-N 3.4Å; I91-F116 HydrophobicContact CD1-CD1 3.96Å; I91-F116 HydrophobicContact CD1-CE1 3.53Å; I91-F116 HydrophobicContact CG1-CD1 4.09Å; I91-F116 HydrophobicContact CG1-CE1 4.18Å
92C90.2Very high89.7Confident0 Ų059 Ų590%034%0.335CS..SBendtrans-87.9103179.2-48.60000108.1N90 G95 C97 C106N90-C92 VanDerWaalsContact C-N 3.34Å; N90-C92 PolarHBondContact ND2-O 3.26Å; N90-C92 WeakPolarHBondContact OD1-CA 3.39Å; N90-C92 VanDerWaalsContact OD1-CB 3.29Å; N90-C92 WeakPolarHBondContact OD1-CB 3.25Å; N90-C92 PolarHBondContact OD1-N 2.84Å; N90-C92 PolarHBondContact OD1-O 2.76Å; N90-C92 VanDerWaalsContact OD1-O 3.08Å; C92-G95 PolarHBondContact O-N 2.64Å; C92-C97 HydrophobicContact CB-CB 4.27Å; C92-C97 WeakPolarHBondContact SG-CA 3.46Å; C92-C97 WeakPolarHBondContact SG-CB 3.06Å; C92-C97 VanDerWaalsContact SG-SG 3.69Å; C92-C106 HydrophobicContact CB-CB 3.65Å; C92-C106 WeakPolarHBondContact CB-SG 3.49Å; C92-C106 WeakPolarHBondContact SG-CA 3.31Å; C92-C106 WeakPolarHBondContact SG-CB 3.29Å; C92-C106 CovalentContact SG-SG 2.01Å; C92-C106 PolarHBondContact SG-SG 2.87Å
93N88.3Confident89.5Confident103 Ų10363.8 Ų63.855%0.55136%0.359SS*.THydrogen-bonded Turntrans-41.6-89.5-169.5-65.5-65.6000114.3I91 G95 F116 D118I91-N93 PolarHBondContact O-N 3.4Å; N93-G95 PolarHBondContact O-N 2.81Å; N93-F116 PolarHBondContact N-O 2.9Å; N93-F116 PolarHBondContact ND2-O 2.83Å; N93-F116 VanDerWaalsContact ND2-O 3.08Å; N93-D118 WeakPolarHBondContact ND2-CB 2.98Å
94M85.7Confident89.4Confident115 Ų11567.1 Ų67.157%0.56738%0.383SS*.THydrogen-bonded Turntrans-88.821.7172.9-73.713479.700111.8P109 H112M94-P109 VanDerWaalsContact O-CD 3.24Å; M94-P109 WeakPolarHBondContact O-CD 3.33Å; M94-P109 WeakPolarHBondContact O-CG 3.23Å; M94-H112 WeakPolarHBondContact CE-CE1 3.33Å; M94-H112 WeakPolarHBondContact CE-NE2 3.38Å
95G91.6Very high89.3Confident9 Ų969.6 Ų69.69%0.09340%0.398CS..SBendtrans-111.2-179.8-176.800000113.2N90 C92 N93N90-G95 PolarHBondContact ND2-O 2.89Å; N90-G95 VanDerWaalsContact ND2-O 3.07Å; C92-G95 PolarHBondContact O-N 2.64Å; N93-G95 PolarHBondContact O-N 2.81Å
96T91.5Very high89.4Confident69 Ų6969.6 Ų69.642%0.42340%0.399SS..EExtended strand (participates in β ladder)trans-112.3128.6173.247.80000109.9F98 C106 R107T96-F98 VanDerWaalsContact OG1-CE2 3.23Å; T96-F98 WeakPolarHBondContact OG1-CE2 3.38Å; T96-C106 WeakPolarHBondContact O-CA 3.42Å; T96-R107 PolarHBondContact N-O 2.03Å; T96-R107 VanDerWaalsContact N-O 3.08Å; T96-R107 PolarHBondContact O-N 2.93Å; T96-R107 PolarHBondContact OG1-O 3.22Å
97C94.1Very high89.4Confident11 Ų1172.9 Ų72.97%0.07440%0.399CS..EExtended strand (participates in β ladder)trans-96.9127.2-179.2-167.90000111.2C87 N90 C92C87-C97 HydrophobicContact CB-CB 3.61Å; C87-C97 WeakPolarHBondContact CB-SG 3.41Å; C87-C97 PolarHBondContact N-O 3.16Å; C87-C97 WeakPolarHBondContact SG-CB 3.22Å; C87-C97 CovalentContact SG-SG 2.03Å; C87-C97 PolarHBondContact SG-SG 2.81Å; N90-C97 VanDerWaalsContact OD1-CB 3.31Å; N90-C97 WeakPolarHBondContact OD1-CB 3.33Å; C92-C97 HydrophobicContact CB-CB 4.27Å; C92-C97 WeakPolarHBondContact SG-CA 3.46Å; C92-C97 WeakPolarHBondContact SG-CB 3.06Å; C92-C97 VanDerWaalsContact SG-SG 3.69Å
98F92.9Very high89.6Confident35 Ų3573.9 Ų73.915%0.15441%0.406CS..EExtended strand (participates in β ladder)trans-127.2145.9175.5-54.2-72.7000111Y84 S85 C87 T96 S104 L105 R107Y84-F98 HydrophobicContact CD2-CB 4.2Å; Y84-F98 AromaticContact CD2-CD1 3.46Å; Y84-F98 HydrophobicContact CD2-CD1 3.46Å; Y84-F98 VanDerWaalsContact CD2-CD1 3.46Å; Y84-F98 HydrophobicContact CD2-CE1 4.12Å; Y84-F98 HydrophobicContact CD2-CG 4.05Å; Y84-F98 AromaticContact CE2-CD1 3.54Å; Y84-F98 HydrophobicContact CE2-CD1 3.54Å; Y84-F98 AromaticContact CE2-CE1 3.69Å; Y84-F98 HydrophobicContact CE2-CE1 3.69Å; Y84-F98 HydrophobicContact CE2-CG 4.37Å; S85-F98 CarbonylContact O-C 3.6Å; S85-F98 WeakPolarHBondContact O-CA 3.49Å; C87-F98 PolarHBondContact SG-N 2.82Å; T96-F98 VanDerWaalsContact OG1-CE2 3.23Å; T96-F98 WeakPolarHBondContact OG1-CE2 3.38Å; F98-S104 CarbonylContact O-C 3.48Å; F98-S104 WeakPolarHBondContact O-CA 3.33Å; F98-L105 PolarHBondContact N-O 2.91Å; F98-L105 PolarHBondContact O-N 2.95Å; F98-R107 HydrophobicContact CD2-CB 4.34Å; F98-R107 HydrophobicContact CE2-CB 3.92Å
99I90.2Very high89.6Confident43 Ų4370.1 Ų70.122%0.22138%0.381CS..EExtended strand (participates in β ladder)trans-102.8118171.7-57.8175.7000107.9Y84 S85 C87 N103Y84-I99 WeakPolarHBondContact CA-O 3.45Å; S85-I99 PolarHBondContact N-O 3.04Å; S85-I99 VanDerWaalsContact N-O 3.1Å; S85-I99 PolarHBondContact O-N 3.33Å; C87-I99 HydrophobicContact CB-CG1 4.4Å; I99-N103 WeakPolarHBondContact CA-O 3.01Å
100I85.6Confident89.6Confident29 Ų2972.4 Ų72.415%0.14939%0.385CS..EExtended strand (participates in β ladder)trans-126124.4176.1-47-172.9000107.7N102 N103 L105I100-N102 PolarHBondContact O-N 2.83Å; I100-N103 PolarHBondContact N-O 2.99Å; I100-N103 PolarHBondContact O-N 3.23Å; I100-L105 HydrophobicContact CD1-CD2 4.17Å
101N80.5Confident89.6Confident113 Ų11371.8 Ų71.860%0.60438%0.384SS*.THydrogen-bonded Turntrans50.640.9-177-56.6-33.6000113.1N103N101-N103 PolarHBondContact O-N 2.89Å
102N83Confident89.6Confident150 Ų15069.1 Ų69.180%0.80237%0.37SS*.THydrogen-bonded Turntrans65.912.9-177.3-153.866.2000115.8I100I100-N102 PolarHBondContact O-N 2.83Å
103N88.2Confident89.6Confident116 Ų11672 Ų7262%0.6239%0.388SS*.EExtended strand (participates in β ladder)trans-109129.1174.2-64.7-19000110.2I99 I100 N101I99-N103 WeakPolarHBondContact CA-O 3.01Å; I100-N103 PolarHBondContact N-O 2.99Å; I100-N103 PolarHBondContact O-N 3.23Å; N101-N103 PolarHBondContact O-N 2.89Å
104S89.4Confident89.7Confident72 Ų7268.9 Ų68.950%0.50338%0.379SS..EExtended strand (participates in β ladder)trans-75.4121.8172.855.30000110.4F98F98-S104 CarbonylContact O-C 3.48Å; F98-S104 WeakPolarHBondContact O-CA 3.33Å
105L90.8Very high89.9Confident95 Ų9570.7 Ų70.750%0.49739%0.387SS..EExtended strand (participates in β ladder)trans-118.8125.1178.4178.666.6000109.6F98 I100F98-L105 PolarHBondContact N-O 2.91Å; F98-L105 PolarHBondContact O-N 2.95Å; I100-L105 HydrophobicContact CD1-CD2 4.17Å
106C93.9Very high89.9Confident20 Ų2073.7 Ų73.714%0.13540%0.397CS..EExtended strand (participates in β ladder)trans-89.3124.8172.3-630000110.9C92 T96 E115C92-C106 HydrophobicContact CB-CB 3.65Å; C92-C106 WeakPolarHBondContact CB-SG 3.49Å; C92-C106 WeakPolarHBondContact SG-CA 3.31Å; C92-C106 WeakPolarHBondContact SG-CB 3.29Å; C92-C106 CovalentContact SG-SG 2.01Å; C92-C106 PolarHBondContact SG-SG 2.87Å; T96-C106 WeakPolarHBondContact O-CA 3.42Å; C106-E115 VanDerWaalsContact CB-O 3.23Å; C106-E115 WeakPolarHBondContact CB-O 3.47Å; C106-E115 PolarHBondContact SG-O 3.03Å
107R92.2Very high89.9Confident125 Ų12570.4 Ų70.447%0.47238%0.377SS..EExtended strand (participates in β ladder)trans-98.2105.5167.2-174.2176.5-88.3155.1-4.2108.4E2 T96 F98E2-R107 IonicContact OE1-NH2 3.01Å; E2-R107 IonicContact OE2-CZ 3.83Å; E2-R107 IonicContact OE2-NH1 2.82Å; E2-R107 IonicContact OE2-NH2 3.95Å; E2-R107 PolarHBondContact OE2-NH2 3.12Å; T96-R107 PolarHBondContact N-O 2.03Å; T96-R107 VanDerWaalsContact N-O 3.08Å; T96-R107 PolarHBondContact O-N 2.93Å; T96-R107 PolarHBondContact OG1-O 3.22Å; F98-R107 HydrophobicContact CD2-CB 4.34Å; F98-R107 HydrophobicContact CE2-CB 3.92Å
108C93.3Very high89.8Confident43 Ų4374 Ų7429%0.29140%0.396SS..  trans-82147.8-177.2-53.60000112.7H112 C117C108-H112 WeakPolarHBondContact CB-O 3.45Å; C108-C117 WeakPolarHBondContact CA-SG 3.29Å; C108-C117 HydrophobicContact CB-CB 3.67Å; C108-C117 WeakPolarHBondContact CB-SG 3.04Å; C108-C117 WeakPolarHBondContact SG-CA 3.23Å; C108-C117 WeakPolarHBondContact SG-CB 3.4Å; C108-C117 CovalentContact SG-SG 2.02Å; C108-C117 PolarHBondContact SG-SG 3.47Å
109P92.5Very high89.6Confident49 Ų4977.5 Ų77.532%0.31841%0.413SS..  trans-68.4161.6168.531.5-35.9000110.6M94 T111 H112M94-P109 VanDerWaalsContact O-CD 3.24Å; M94-P109 WeakPolarHBondContact O-CD 3.33Å; M94-P109 WeakPolarHBondContact O-CG 3.23Å; P109-T111 PolarHBondContact O-N 3.32Å; P109-H112 HydrophobicContact CG-CB 4.09Å; P109-H112 PolarHBondContact O-N 2.87Å
110E90.8Very high89.6Confident153 Ų15380.1 Ų80.172%0.71543%0.432SS*.THydrogen-bonded Turntrans-59.5-17.9-179.8-66.9-161135.600114.1V121 K129E110-V121 WeakPolarHBondContact O-CG2 2.99Å; E110-K129 IonicContact OE1-NZ 3.29Å; E110-K129 PolarHBondContact OE1-NZ 2.99Å
111T88.5Confident89.6Confident75 Ų7580 Ų8046%0.4643%0.432SS..THydrogen-bonded Turntrans-84.3-13.9178.555.70000113.8P109 P120 V121P109-T111 PolarHBondContact O-N 3.32Å; T111-P120 CarbonylContact O-C 3.55Å; T111-P120 WeakPolarHBondContact O-CA 3.23Å; T111-V121 PolarHBondContact O-N 2.96Å
112H89.4Confident89.5Confident27 Ų2778.1 Ų78.113%0.12543%0.428CS..EExtended strand (participates in β ladder)trans-129.8151.7-175.2-70.365.1000112.1M94 C108 P109 C117 Q119M94-H112 WeakPolarHBondContact CE-CE1 3.33Å; M94-H112 WeakPolarHBondContact CE-NE2 3.38Å; C108-H112 WeakPolarHBondContact CB-O 3.45Å; P109-H112 HydrophobicContact CG-CB 4.09Å; P109-H112 PolarHBondContact O-N 2.87Å; H112-C117 HydrophobicContact CB-CB 4.16Å; H112-C117 PolarHBondContact CD2-O 2.87Å; H112-C117 VanDerWaalsContact CD2-O 3.3Å; H112-Q119 CarbonylContact C-O 3.46Å; H112-Q119 VanDerWaalsContact CA-O 3.3Å; H112-Q119 WeakPolarHBondContact CA-O 3.44Å
113T90.2Very high88.7Confident61 Ų6176.9 Ų76.937%0.37442%0.422SS..EExtended strand (participates in β ladder)trans-139.7175.6-178.8470000109.7C117 D118 Q119 V121T113-C117 CarbonylContact O-C 3.44Å; T113-C117 WeakPolarHBondContact O-CA 3.31Å; T113-D118 PolarHBondContact O-N 2.82Å; T113-Q119 PolarHBondContact N-O 3.43Å; T113-Q119 WeakPolarHBondContact O-CB 3.35Å; T113-Q119 PolarHBondContact O-N 2.71Å; T113-Q119 PolarHBondContact OG1-O 2.81Å; T113-V121 HydrophobicContact CG2-CG2 3.53Å
114G89.8Confident87.3Confident36 Ų3677 Ų7737%0.37142%0.422SS..SBendtrans99.9169.8-173.700000112.3F116G114-F116 VanDerWaalsContact C-N 3.27Å; G114-F116 PolarHBondContact O-N 2.89Å
115E89.4Confident85.7Confident153 Ų15380.8 Ų80.872%0.71543%0.43SS*.THydrogen-bonded Turntrans-63.3-35.2-179.6-170.9-179.1168.300111.8C106C106-E115 VanDerWaalsContact CB-O 3.23Å; C106-E115 WeakPolarHBondContact CB-O 3.47Å; C106-E115 PolarHBondContact SG-O 3.03Å
116F91.5Very high83.8Confident72 Ų7279.6 Ų79.632%0.31642%0.423SS..THydrogen-bonded Turntrans-114.717.2-178.6-56-69.4000113.6I91 N93 G114 D118I91-F116 HydrophobicContact CD1-CD1 3.96Å; I91-F116 HydrophobicContact CD1-CE1 3.53Å; I91-F116 HydrophobicContact CG1-CD1 4.09Å; I91-F116 HydrophobicContact CG1-CE1 4.18Å; N93-F116 PolarHBondContact N-O 2.9Å; N93-F116 PolarHBondContact ND2-O 2.83Å; N93-F116 VanDerWaalsContact ND2-O 3.08Å; G114-F116 VanDerWaalsContact C-N 3.27Å; G114-F116 PolarHBondContact O-N 2.89Å; F116-D118 VanDerWaalsContact C-N 3.28Å; F116-D118 PolarHBondContact O-N 3.43Å
117C92.9Very high81.8Confident0 Ų082.1 Ų82.10%044%0.438CS..SBendtrans57.937.3-179.3-420000113.9C108 H112 T113C108-C117 WeakPolarHBondContact CA-SG 3.29Å; C108-C117 HydrophobicContact CB-CB 3.67Å; C108-C117 WeakPolarHBondContact CB-SG 3.04Å; C108-C117 WeakPolarHBondContact SG-CA 3.23Å; C108-C117 WeakPolarHBondContact SG-CB 3.4Å; C108-C117 CovalentContact SG-SG 2.02Å; C108-C117 PolarHBondContact SG-SG 3.47Å; H112-C117 HydrophobicContact CB-CB 4.16Å; H112-C117 PolarHBondContact CD2-O 2.87Å; H112-C117 VanDerWaalsContact CD2-O 3.3Å; T113-C117 CarbonylContact O-C 3.44Å; T113-C117 WeakPolarHBondContact O-CA 3.31Å
118D91Very high79.8Confident87 Ų8781 Ų8147%0.46544%0.441SS..  trans-90.6-21.1-177.958.8-42.8000113.3N93 T113 F116N93-D118 WeakPolarHBondContact ND2-CB 2.98Å; T113-D118 PolarHBondContact O-N 2.82Å; F116-D118 VanDerWaalsContact C-N 3.28Å; F116-D118 PolarHBondContact O-N 3.43Å
119Q89.6Confident77.5Confident109 Ų10985.4 Ų85.451%0.50946%0.456SS..EExtended strand (participates in β ladder)trans-100.2115.8-173.1-59.9-178.2-18.900111.4H112 T113H112-Q119 CarbonylContact C-O 3.46Å; H112-Q119 VanDerWaalsContact CA-O 3.3Å; H112-Q119 WeakPolarHBondContact CA-O 3.44Å; T113-Q119 PolarHBondContact N-O 3.43Å; T113-Q119 WeakPolarHBondContact O-CB 3.35Å; T113-Q119 PolarHBondContact O-N 2.71Å; T113-Q119 PolarHBondContact OG1-O 2.81Å
120P88.6Confident75.2Confident97 Ų9789.1 Ų89.163%0.6347%0.472SS*.EExtended strand (participates in β ladder)trans-65.3139.8175.127-33.5000111T111 S122T111-P120 CarbonylContact O-C 3.55Å; T111-P120 WeakPolarHBondContact O-CA 3.23Å; P120-S122 PolarHBondContact O-N 2.91Å
121V85.6Confident72.9Confident26 Ų2686.6 Ų86.616%0.15846%0.462CS..PPolyproline II helixtrans-67.1126.6176.51760000109.4E110 T111 T113 K125 I126E110-V121 WeakPolarHBondContact O-CG2 2.99Å; T111-V121 PolarHBondContact O-N 2.96Å; T113-V121 HydrophobicContact CG2-CG2 3.53Å; V121-K125 HydrophobicContact CG1-CB 3.87Å; V121-K125 HydrophobicContact CG1-CD 4.39Å; V121-I126 HydrophobicContact CG1-CG1 4.22Å
122S79.8Confident70.5Confident74 Ų7490.8 Ų90.852%0.51748%0.479SS..PPolyproline II helixtrans-61.5141.5178.771.20000111.8P120 D124 K125P120-S122 PolarHBondContact O-N 2.91Å; S122-D124 PolarHBondContact O-N 2.9Å; S122-K125 PolarHBondContact O-N 3.35Å
123N65.2Low68Low124 Ų12496.7 Ų96.766%0.66351%0.511SS*.Hα-helixtrans-52-34.4-174.7-73.9-18.3000113K125 I126 T127N123-K125 PolarHBondContact O-N 3.01Å; N123-K125 VanDerWaalsContact O-N 3.08Å; N123-I126 PolarHBondContact O-N 2.83Å; N123-T127 PolarHBondContact O-N 2.82Å; N123-T127 PolarHBondContact O-OG1 3.03Å
124D59.5Low65.1Low118 Ų11898.4 Ų98.463%0.63152%0.522SS*.Hα-helixtrans-54.8-32.7-179.6-65.5-22.4000113S122 N128S122-D124 PolarHBondContact O-N 2.9Å; D124-N128 VanDerWaalsContact O-CB 3.25Å; D124-N128 WeakPolarHBondContact O-CB 3.42Å; D124-N128 PolarHBondContact O-N 3.36Å; D124-N128 PolarHBondContact O-ND2 2.87Å
125K54.9Low62.3Low153 Ų153105.3 Ų105.367%0.66555%0.545SS*.Hα-helixtrans-77.9-34.8175.4-91.1-178.6177175.60113.2V121 S122 N123 K129V121-K125 HydrophobicContact CG1-CB 3.87Å; V121-K125 HydrophobicContact CG1-CD 4.39Å; S122-K125 PolarHBondContact O-N 3.35Å; N123-K125 PolarHBondContact O-N 3.01Å; N123-K125 VanDerWaalsContact O-N 3.08Å; K125-K129 PolarHBondContact O-N 2.76Å; K125-K129 VanDerWaalsContact O-N 3.1Å
126I51.3Low59.4Low70 Ų70103.3 Ų103.336%0.35955%0.545SS..Hα-helixtrans-71.4-45.8-178.9-56.9176.2000109.7V121 N123 N128 K129 L130V121-I126 HydrophobicContact CG1-CG1 4.22Å; N123-I126 PolarHBondContact O-N 2.83Å; I126-N128 VanDerWaalsContact C-N 3.34Å; I126-N128 PolarHBondContact O-N 2.85Å; I126-K129 PolarHBondContact O-N 3.08Å; I126-L130 HydrophobicContact CG2-CD1 4.14Å; I126-L130 PolarHBondContact O-N 3.24Å; I126-L130 VanDerWaalsContact O-N 3.13Å
127T52.6Low56.3Low72 Ų72107.5 Ų107.544%0.44257%0.569SS.*Hα-helixtrans-62.8-42.7176.4-9.40000110.9N123 K129 L130 I131N123-T127 PolarHBondContact O-N 2.82Å; N123-T127 PolarHBondContact O-OG1 3.03Å; T127-K129 VanDerWaalsContact C-N 3.3Å; T127-K129 PolarHBondContact O-N 2.98Å; T127-L130 PolarHBondContact O-N 2.84Å; T127-I131 HydrophobicContact CG2-CD1 3.88Å; T127-I131 WeakPolarHBondContact O-CB 3.21Å; T127-I131 WeakPolarHBondContact O-CD1 3.39Å; T127-I131 WeakPolarHBondContact O-CG1 3.01Å; T127-I131 PolarHBondContact O-N 2.9Å
128N49.2Very low53.2Low101 Ų101117.2 Ų117.254%0.5461%0.611SS.*Hα-helixtrans-65.7-31.4179.7-73.2-23.3000112.9D124 I126 M132D124-N128 VanDerWaalsContact O-CB 3.25Å; D124-N128 WeakPolarHBondContact O-CB 3.42Å; D124-N128 PolarHBondContact O-N 3.36Å; D124-N128 PolarHBondContact O-ND2 2.87Å; I126-N128 VanDerWaalsContact C-N 3.34Å; I126-N128 PolarHBondContact O-N 2.85Å; N128-M132 WeakPolarHBondContact O-CB 3.11Å; N128-M132 WeakPolarHBondContact O-CG 3.46Å; N128-M132 PolarHBondContact O-N 3.25Å
129K45.1Very low50Low137 Ų137122.2 Ų122.260%0.59663%0.628SS**Hα-helixtrans-75.8-35.3177.1-149.3-179.5-179.5-170.80112.4E110 K125 I126 T127E110-K129 IonicContact OE1-NZ 3.29Å; E110-K129 PolarHBondContact OE1-NZ 2.99Å; K125-K129 PolarHBondContact O-N 2.76Å; K125-K129 VanDerWaalsContact O-N 3.1Å; I126-K129 PolarHBondContact O-N 3.08Å; T127-K129 VanDerWaalsContact C-N 3.3Å; T127-K129 PolarHBondContact O-N 2.98Å
130L43.7Very low47Very low127 Ų127124.5 Ų124.567%0.66564%0.644SS**Hα-helixtrans-72.7-38.7172.9-92.9105.4000112.7I126 T127 M132 N133I126-L130 HydrophobicContact CG2-CD1 4.14Å; I126-L130 PolarHBondContact O-N 3.24Å; I126-L130 VanDerWaalsContact O-N 3.13Å; T127-L130 PolarHBondContact O-N 2.84Å; L130-M132 VanDerWaalsContact C-N 3.34Å; L130-M132 PolarHBondContact O-N 2.98Å; L130-N133 PolarHBondContact O-N 3.22Å
131I43.2Very low43.8Very low99 Ų99127.1 Ų127.151%0.50865%0.652SS.*Hα-helixtrans-69.3-33.7-178.6-65.5164.3000111.3T127 N133 T134T127-I131 HydrophobicContact CG2-CD1 3.88Å; T127-I131 WeakPolarHBondContact O-CB 3.21Å; T127-I131 WeakPolarHBondContact O-CD1 3.39Å; T127-I131 WeakPolarHBondContact O-CG1 3.01Å; T127-I131 PolarHBondContact O-N 2.9Å; I131-N133 PolarHBondContact O-N 3.32Å; I131-N133 VanDerWaalsContact O-N 3.14Å; I131-T134 PolarHBondContact O-N 3.32Å; I131-T134 VanDerWaalsContact O-N 3.17Å
132M38.9Very low41Very low164 Ų164132.9 Ų132.981%0.80868%0.682SS**THydrogen-bonded Turntrans-66.9-13.7178-72.7-73.5-85.300113.9N128 L130N128-M132 WeakPolarHBondContact O-CB 3.11Å; N128-M132 WeakPolarHBondContact O-CG 3.46Å; N128-M132 PolarHBondContact O-N 3.25Å; L130-M132 VanDerWaalsContact C-N 3.34Å; L130-M132 PolarHBondContact O-N 2.98Å
133N35.8Very low38.1Very low150 Ų150139.5 Ų139.580%0.80270%0.697SS**THydrogen-bonded Turntrans-96.42.2176.9-116.41000114.3L130 I131L130-N133 PolarHBondContact O-N 3.22Å; I131-N133 PolarHBondContact O-N 3.32Å; I131-N133 VanDerWaalsContact O-N 3.14Å
134T30.6Very low36.2Very low98 Ų98140.8 Ų140.860%0.60170%0.703SS**SBendtrans-136.874.5177.759.20000110.6I131I131-T134 PolarHBondContact O-N 3.32Å; I131-T134 VanDerWaalsContact O-N 3.17Å
135Q30.3Very low34.5Very low181 Ų181143.2 Ų143.285%0.84671%0.711SS**  trans-166135.3137.5-77.3-130.90.200111.8
136P29Very low32.9Very low111 Ų111140.7 Ų140.772%0.72171%0.713SS**  trans-80.5131.6175.232-30.8000111.6K138P136-K138 PolarHBondContact O-N 2.8Å
137I26.4Very low31.7Very low159 Ų159145.2 Ų145.282%0.81574%0.738SS**  trans19.694.9152.7-48.9168.9000115.3
138K27.9Very low30.2Very low205 Ų205146.9 Ų146.989%0.89175%0.752SS**  trans-131.6113.5141.8-81.3-171.7179.8175.50109.4P136 N140P136-K138 PolarHBondContact O-N 2.8Å; K138-N140 PolarHBondContact O-N 2.78Å
139K23Very low29Very low191 Ų191151.5 Ų151.583%0.8377%0.767SS**  trans-43.9128.8169.4-65.3170.3173.9178.70110.7
140N25.9Very low28Very low158 Ų158150.4 Ų150.485%0.84578%0.777SS**  -154.1108.3128.2-102.3-29.1000109.4K138 N142K138-N140 PolarHBondContact O-N 2.78Å; N140-N142 PolarHBondContact O-N 3.48Å
141L23Very low27Very low151 Ų151150 Ų15079%0.79178%0.784SS**  trans-80.9103.7178-166.887.1000106.6
142N26.8Very low26.3Very low148 Ų148151 Ų15179%0.79180%0.797SS**  trans-125.895.7164.5-82.5-21.4000108.3N140 L144N140-N142 PolarHBondContact O-N 3.48Å; N142-L144 PolarHBondContact O-N 3.43Å
143Y18.8Very low25.6Very low213 Ų213148.2 Ų148.284%0.83579%0.794SS**  trans-59.3121.1154.1-101.8-107.1000108.5
144L24.4Very low25.1Very low151 Ų151147.2 Ų147.279%0.79179%0.793SS**  trans-153.988.9154.9-99.4150.8000104.5N142N142-L144 PolarHBondContact O-N 3.43Å
145Q23.7Very low24.9Very low168 Ų168149.5 Ų149.579%0.78580%0.802SS**  89.5112.994.6-158.3134.1-16.700110.8
146S22.2Very low24.4Very low101 Ų101148.4 Ų148.471%0.70680%0.801SS**  trans-46.4134.6168.848.80000113.3
147D24.3Very low24.2Very low165 Ų165150.2 Ų150.288%0.88280%0.803SS**  trans-138.3109.7145.2-90.7-37000109.9
148S21.6Very low24Very low106 Ų106149.3 Ų149.374%0.74180%0.8SS**  trans-64.5133161.348.90000110.6
149K24Very low23.6Very low198 Ų198143.6 Ų143.686%0.86179%0.786SS**  trans-168.6125.2144.4-110.4161.6-173.9177.50113.9
150S25.1Very low23.6Very low114 Ų114140.8 Ų140.880%0.79778%0.784SS**  trans66.6115.9143.455.10000121.3
151S22.3Very low23.5Very low118 Ų118137.6 Ų137.683%0.82577%0.774SS**PPolyproline II helixtrans-64.3172.5163.4-43.30000113.4
152P28.4Very low23.5Very low120 Ų120136.4 Ų136.478%0.77977%0.773SS**PPolyproline II helixtrans-94.9151-14237.6-36.5000115.1
153S23.1Very low23.2Very low106 Ų106136.7 Ų136.774%0.74177%0.774SS**PPolyproline II helixtrans-88.8127.6168.8490000111.1
154V25.4Very low23.6Very low129 Ų129133.3 Ų133.378%0.78277%0.77SS**  trans-85.7110.7170.3172.70000107.4
155D26.7Very low23.5Very low147 Ų147131.8 Ų131.879%0.78676%0.763SS**  trans-96.1107.3168.7-77.2-30.7000109.4
156L19.9Very low23.6Very low158 Ų158130.9 Ų130.983%0.82776%0.764SS**  trans-113.5102.7172.1-173.380000107.2
157I24.4Very low23.7Very low148 Ų148135 Ų13576%0.75977%0.771SS**  trans-142.4101.5172.1-61.3-176.7000107.2
158N22.2Very low23.8Very low140 Ų140136 Ų13675%0.74977%0.77SS**  67.8100.4101.5-106.48.1000112.9
159S20.8Very low23.9Very low86 Ų86140.1 Ų140.160%0.60178%0.778SS**  87150.780.167.20000113.3
160V23.4Very low24.2Very low131 Ų131135.7 Ų135.779%0.79477%0.77SS**  trans92.5127.7163.4-175.90000113.5
161S22.8Very low24.3Very low91 Ų91139.9 Ų139.964%0.63677%0.773SS**  cis177.8151.9-4.153.50000109.5
162V23.1Very low24.7Very low127 Ų127143.6 Ų143.677%0.7778%0.778SS**  trans65.8102.3135.8177.40000117.2
163L21.6Very low24.7Very low153 Ų153145.9 Ų145.980%0.80178%0.784SS**  67.111293-156.796.2000113.8
164N26.3Very low25.1Very low142 Ų142149.7 Ų149.776%0.75979%0.792SS**  -165.4135126.8-154.413.8000111.5
165D22.6Very low25.5Very low120 Ų120152 Ų15264%0.64279%0.794SS**  trans-58.7150173-70.7-59.2000112.5
166N24.5Very low25.8Very low149 Ų149152.6 Ų152.680%0.79780%0.797SS**  -171118.6122.2-92.4-35.6000111.5Q168N166-Q168 PolarHBondContact O-N 3.11Å
167H24.8Very low26.4Very low188 Ų188153 Ų15387%0.8780%0.799SS**  trans-54.2109.3165.1-75.9-16.1000111.8
168Q26.4Very low26.6Very low184 Ų184150.8 Ų150.886%0.8680%0.796SS**  trans-137.175.8157.1-72.4-171.7-14.600109.6N166N166-Q168 PolarHBondContact O-N 3.11Å
169Q24.8Very low27.2Very low194 Ų194152.3 Ų152.391%0.90780%0.799SS**  trans-98.3116.9150.4-85.9-179.1-8.500106.7
170P28.7Very low27.8Very low105 Ų105154.9 Ų154.968%0.68281%0.805SS**  -146.7135.7113.731.2-12.8000114.1
171K28.6Very low28.2Very low201 Ų201157.3 Ų157.387%0.87480%0.804SS**  trans56.576.3138.3-60.1179.1177.9179.70117.6
172Q29.9Very low28.7Very low196 Ų196164.6 Ų164.692%0.91682%0.818SS**  trans-127.215.5149.9-94.4-174.3-12.700113.7
173N28.9Very low29.5Very low169 Ų169166.7 Ų166.790%0.90482%0.819SS**  trans-105.239.1-164.1-138.311.3000115.6
174M31.5Very low30.3Very low186 Ų186168.1 Ų168.192%0.91682%0.819SS**SBendtrans-141.924.9176.3-141-161.6-64.600116.3
175Q33.3Very low31.2Very low176 Ų176169.1 Ų169.182%0.82282%0.817SS**SBendtrans-140.511.4175-145.5168.7-14.900116.8
176L33.5Very low32.3Very low161 Ų161168.3 Ų168.384%0.84381%0.813SS**SBendtrans-1154.2174.5-143.491.7000115S178L176-S178 VanDerWaalsContact C-N 3.34Å
177L31.6Very low33.5Very low166 Ų166165.4 Ų165.487%0.86980%0.797SS**THydrogen-bonded Turntrans-90.69.3-179.1-146.878.7000114
178S29.4Very low34.8Very low102 Ų102159.5 Ų159.571%0.71378%0.776SS**THydrogen-bonded Turntrans-100.8-1.9-178.257.30000115L176L176-S178 VanDerWaalsContact C-N 3.34Å
179E34.4Very low36.3Very low171 Ų171155.8 Ų155.880%0.79977%0.766SS**  trans-132.717.2-175.7-74.3-166.8170.400115.9K181E179-K181 PolarHBondContact O-N 3.38Å
180I34.4Very low38Very low141 Ų141149.6 Ų149.672%0.72374%0.739SS**  trans-78.478.4158.5-52177.4000106R182I180-R182 PolarHBondContact O-N 3.06Å
181K30.9Very low39.2Very low181 Ų181149.2 Ų149.279%0.78774%0.736SS**  trans-36.3121151.6-91175.5175.3171.90104.8E179 E183E179-K181 PolarHBondContact O-N 3.38Å; K181-E183 PolarHBondContact O-N 3.23Å
182R32.6Very low40.4Very low244 Ų244146.8 Ų146.892%0.92173%0.728SS**  trans-5981.3163.7-69.8-177.2-170.9-177.32.4105.7I180 K184I180-R182 PolarHBondContact O-N 3.06Å; R182-K184 VanDerWaalsContact C-N 3.31Å; R182-K184 PolarHBondContact O-N 3.18Å
183E41.4Very low41.4Very low171 Ų171140.8 Ų140.880%0.79970%0.699SS**  trans-52114.4155.5-81.6-169.7157.800103K181 F185K181-E183 PolarHBondContact O-N 3.23Å; E183-F185 PolarHBondContact O-N 2.82Å
184K37.1Very low42.4Very low184 Ų184137.2 Ų137.280%0.868%0.677SS**  trans-55.893.8-177.4-170.7-179.6-178.8-173.30105.3R182 D186R182-K184 VanDerWaalsContact C-N 3.31Å; R182-K184 PolarHBondContact O-N 3.18Å; K184-D186 PolarHBondContact O-N 2.82Å
185F46.4Very low43.3Very low162 Ų162136.1 Ų136.171%0.71167%0.667SS**  trans-68.5106.8-176-163.4-93.1000104.9E183 L187 L190E183-F185 PolarHBondContact O-N 2.82Å; F185-L187 VanDerWaalsContact C-N 3.35Å; F185-L187 PolarHBondContact O-N 2.79Å; F185-L190 HydrophobicContact CE1-CD1 4.21Å
186D44.9Very low44.3Very low103 Ų103129.9 Ų129.955%0.55164%0.641SS**  trans-65.499.2-177-87.6-29.7000107.8K184 C188 T189K184-D186 PolarHBondContact O-N 2.82Å; D186-C188 PolarHBondContact O-N 3.41Å; D186-T189 PolarHBondContact O-N 2.78Å; D186-T189 PolarHBondContact O-OG1 2.91Å
187L49.7Very low45.3Very low89 Ų89127.8 Ų127.847%0.46664%0.635SS.*G310 helixtrans-49.3-26.7179-169.165.9000111.6F185 T189 L190 F193F185-L187 VanDerWaalsContact C-N 3.35Å; F185-L187 PolarHBondContact O-N 2.79Å; L187-T189 VanDerWaalsContact C-N 3.27Å; L187-T189 PolarHBondContact O-N 2.93Å; L187-L190 HydrophobicContact CD1-CD1 4.13Å; L187-L190 PolarHBondContact O-N 2.92Å; L187-F193 HydrophobicContact CD1-CD1 4.4Å; L187-F193 HydrophobicContact CD1-CD2 3.79Å; L187-F193 HydrophobicContact CD1-CE1 4.42Å; L187-F193 HydrophobicContact CD1-CE2 3.8Å; L187-F193 HydrophobicContact CD1-CG 4.1Å; L187-F193 HydrophobicContact CD1-CZ 4.14Å; L187-F193 HydrophobicContact CD2-CD1 3.83Å; L187-F193 HydrophobicContact CD2-CE1 4.01Å; L187-F193 HydrophobicContact CD2-CG 4.17Å; L187-F193 HydrophobicContact CD2-CZ 4.5Å; L187-F193 HydrophobicContact CG-CB 4.16Å; L187-F193 HydrophobicContact CG-CD1 3.91Å; L187-F193 HydrophobicContact CG-CD2 3.93Å; L187-F193 HydrophobicContact CG-CE1 4.32Å; L187-F193 HydrophobicContact CG-CE2 4.32Å; L187-F193 HydrophobicContact CG-CG 3.71Å; L187-F193 WeakPolarHBondContact O-CB 3.44Å
188C53.2Low46.2Very low63 Ų63126.9 Ų126.943%0.42663%0.631SS.*G310 helixtrans-71.6-9.2178-47.80000115.4D186 L190 C199D186-C188 PolarHBondContact O-N 3.41Å; C188-L190 VanDerWaalsContact C-N 3.3Å; C188-C199 WeakPolarHBondContact CA-SG 3.33Å; C188-C199 HydrophobicContact CB-CB 3.69Å; C188-C199 WeakPolarHBondContact CB-SG 3.45Å; C188-C199 PolarHBondContact N-SG 3.4Å; C188-C199 VanDerWaalsContact N-SG 3.43Å; C188-C199 VanDerWaalsContact SG-CA 3.5Å; C188-C199 WeakPolarHBondContact SG-CB 3.31Å; C188-C199 CovalentContact SG-SG 2.04Å; C188-C199 PolarHBondContact SG-SG 3.45Å
189T57.5Low47.7Very low106 Ų106122.9 Ų122.965%0.6560%0.603SS**G310 helixtrans-80.2-11.4171.748.50000113.1D186 L187D186-T189 PolarHBondContact O-N 2.78Å; D186-T189 PolarHBondContact O-OG1 2.91Å; L187-T189 VanDerWaalsContact C-N 3.27Å; L187-T189 PolarHBondContact O-N 2.93Å
190L61.2Low48.3Very low65 Ų65117.7 Ų117.734%0.3458%0.58SS.*SBendtrans-83.2133.4175.2-78148.5000111F185 L187 C188 E192 F193 Q194F185-L190 HydrophobicContact CE1-CD1 4.21Å; L187-L190 HydrophobicContact CD1-CD1 4.13Å; L187-L190 PolarHBondContact O-N 2.92Å; C188-L190 VanDerWaalsContact C-N 3.3Å; L190-E192 PolarHBondContact O-N 3.27Å; L190-E192 VanDerWaalsContact O-N 3.09Å; L190-F193 HydrophobicContact CB-CD2 4.01Å; L190-F193 HydrophobicContact CD1-CD2 4.31Å; L190-F193 PolarHBondContact O-N 2.96Å; L190-Q194 PolarHBondContact O-N 3.2Å
191P53.9Low49.3Very low96 Ų96119 Ų11962%0.62358%0.583SS**THydrogen-bonded Turntrans-59.3-24-179.6-24.132000115Q194P191-Q194 WeakPolarHBondContact O-CG 3.48Å; P191-Q194 PolarHBondContact O-NE2 3.4Å
192E52.8Low50.2Low151 Ų151114.8 Ų114.871%0.70657%0.572SS**THydrogen-bonded Turntrans-70.3-32.6175.8-100.9176.815000113.3L190L190-E192 PolarHBondContact O-N 3.27Å; L190-E192 VanDerWaalsContact O-N 3.09Å
193F50Low51.2Low70 Ų70111.8 Ų111.831%0.30757%0.566SS.*THydrogen-bonded Turntrans-100.8-14.9-169.7-73.2-82.3000114L187 L190 F195 T196 C199L187-F193 HydrophobicContact CD1-CD1 4.4Å; L187-F193 HydrophobicContact CD1-CD2 3.79Å; L187-F193 HydrophobicContact CD1-CE1 4.42Å; L187-F193 HydrophobicContact CD1-CE2 3.8Å; L187-F193 HydrophobicContact CD1-CG 4.1Å; L187-F193 HydrophobicContact CD1-CZ 4.14Å; L187-F193 HydrophobicContact CD2-CD1 3.83Å; L187-F193 HydrophobicContact CD2-CE1 4.01Å; L187-F193 HydrophobicContact CD2-CG 4.17Å; L187-F193 HydrophobicContact CD2-CZ 4.5Å; L187-F193 HydrophobicContact CG-CB 4.16Å; L187-F193 HydrophobicContact CG-CD1 3.91Å; L187-F193 HydrophobicContact CG-CD2 3.93Å; L187-F193 HydrophobicContact CG-CE1 4.32Å; L187-F193 HydrophobicContact CG-CE2 4.32Å; L187-F193 HydrophobicContact CG-CG 3.71Å; L187-F193 WeakPolarHBondContact O-CB 3.44Å; L190-F193 HydrophobicContact CB-CD2 4.01Å; L190-F193 HydrophobicContact CD1-CD2 4.31Å; L190-F193 PolarHBondContact O-N 2.96Å; F193-F195 PolarHBondContact O-N 3.38Å; F193-T196 HydrophobicContact CD1-CG2 3.8Å; F193-T196 HydrophobicContact CE1-CG2 4.49Å; F193-T196 WeakPolarHBondContact O-CB 3.4Å; F193-T196 PolarHBondContact O-N 3.02Å; F193-T196 PolarHBondContact O-OG1 3.2Å; F193-C199 VanDerWaalsContact O-CB 3.23Å; F193-C199 WeakPolarHBondContact O-CB 3.36Å
194Q50.2Low51.9Low93 Ų93107 Ų10744%0.43555%0.551SS.*THydrogen-bonded Turntrans-56.8-21.6178.737.8173.8-6.600114.5L190 P191L190-Q194 PolarHBondContact O-N 3.2Å; P191-Q194 WeakPolarHBondContact O-CG 3.48Å; P191-Q194 PolarHBondContact O-NE2 3.4Å
195F51.5Low53Low163 Ų163103.4 Ų103.472%0.71554%0.537SS*.THydrogen-bonded Turntrans-104.50.2176.5-59.4-72.6000114.5F193F193-F195 PolarHBondContact O-N 3.38Å
196T54.5Low53.9Low46 Ų4699.9 Ų99.928%0.28253%0.525SS..SBendtrans-70.6144.8172.162.20000109.5F193 D198 C199 L200F193-T196 HydrophobicContact CD1-CG2 3.8Å; F193-T196 HydrophobicContact CE1-CG2 4.49Å; F193-T196 WeakPolarHBondContact O-CB 3.4Å; F193-T196 PolarHBondContact O-N 3.02Å; F193-T196 PolarHBondContact O-OG1 3.2Å; T196-D198 PolarHBondContact O-N 2.79Å; T196-C199 PolarHBondContact O-N 2.93Å; T196-C199 VanDerWaalsContact O-N 3.1Å; T196-L200 PolarHBondContact O-N 2.91Å
197T54.5Low55Low117 Ų11799.3 Ų99.372%0.71853%0.525SS*.THydrogen-bonded Turntrans-52.4-25.4179.845.90000113.1
198D50.5Low56Low147 Ų14799.1 Ų99.179%0.78653%0.528SS*.THydrogen-bonded Turntrans-82.9-30.5-174.1-56.6-8.5000112.3T196T196-D198 PolarHBondContact O-N 2.79Å
199C60.6Low57.1Low17 Ų17103.1 Ų103.112%0.11554%0.538CS..THydrogen-bonded Turntrans-100.2-15.1179.3-82.60000113.9C188 F193 T196 H201C188-C199 WeakPolarHBondContact CA-SG 3.33Å; C188-C199 HydrophobicContact CB-CB 3.69Å; C188-C199 WeakPolarHBondContact CB-SG 3.45Å; C188-C199 PolarHBondContact N-SG 3.4Å; C188-C199 VanDerWaalsContact N-SG 3.43Å; C188-C199 VanDerWaalsContact SG-CA 3.5Å; C188-C199 WeakPolarHBondContact SG-CB 3.31Å; C188-C199 CovalentContact SG-SG 2.04Å; C188-C199 PolarHBondContact SG-SG 3.45Å; F193-C199 VanDerWaalsContact O-CB 3.23Å; F193-C199 WeakPolarHBondContact O-CB 3.36Å; T196-C199 PolarHBondContact O-N 2.93Å; T196-C199 VanDerWaalsContact O-N 3.1Å; C199-H201 PolarHBondContact O-N 3.02Å
200L47.6Very low58.3Low63 Ų63102 Ų10233%0.3353%0.527SS..SBendtrans-66.895.6176.2-161.178.2000108.6T196 V202T196-L200 PolarHBondContact O-N 2.91Å; L200-V202 WeakPolarHBondContact O-CA 3.46Å; L200-V202 VanDerWaalsContact O-CG2 3.31Å; L200-V202 WeakPolarHBondContact O-CG2 3.24Å; L200-V202 PolarHBondContact O-N 2.96Å
201H53.8Low59.3Low169 Ų169100.4 Ų100.478%0.78253%0.527SS*.  trans-41.2100.7177.5-107.4-83000110.2C199 K203C199-H201 PolarHBondContact O-N 3.02Å; H201-K203 PolarHBondContact O-N 2.99Å
202V51.5Low60.7Low91 Ų9199.1 Ų99.155%0.55252%0.517SS*.Hα-helixtrans-62.2-2.9-164.5174.20000113.2L200 L206L200-V202 WeakPolarHBondContact O-CA 3.46Å; L200-V202 VanDerWaalsContact O-CG2 3.31Å; L200-V202 WeakPolarHBondContact O-CG2 3.24Å; L200-V202 PolarHBondContact O-N 2.96Å; V202-L206 HydrophobicContact CG1-CB 4.04Å; V202-L206 HydrophobicContact CG1-CD2 4.08Å; V202-L206 WeakPolarHBondContact O-CB 3.4Å; V202-L206 PolarHBondContact O-N 2.98Å
203K52.4Low62.4Low182 Ų18294 Ų9479%0.79150%0.501SS*.Hα-helixtrans-76.6-32.2-173.3-126.4176.1-179.3179.60115H201 T207H201-K203 PolarHBondContact O-N 2.99Å; K203-T207 WeakPolarHBondContact O-CG2 3.41Å; K203-T207 PolarHBondContact O-OG1 3.1Å
204S56.6Low64.4Low69 Ų6995.2 Ų95.248%0.48351%0.51SS..Hα-helixtrans-90.1-41.5-178.167.60000113.4T207 T208S204-T207 PolarHBondContact O-OG1 2.78Å; S204-T208 PolarHBondContact O-N 2.97Å; S204-T208 VanDerWaalsContact O-N 3.13Å; S204-T208 PolarHBondContact O-OG1 2.75Å
205H60.7Low66.4Low109 Ų10994.4 Ų94.451%0.50551%0.511SS..Hα-helixtrans-74.2-36-179.6-76.9-81.5000112.2T207 T208 F209H205-T207 PolarHBondContact O-N 3.42Å; H205-T208 PolarHBondContact O-N 3.47Å; H205-F209 WeakPolarHBondContact O-CB 3.3Å; H205-F209 PolarHBondContact O-N 3Å
206L64.8Low68.4Low89 Ų8990 Ų9047%0.46650%0.5SS..Hα-helixtrans-63.9-42.2176.7-174.964.8000111.3V202 T208 F209 I210V202-L206 HydrophobicContact CG1-CB 4.04Å; V202-L206 HydrophobicContact CG1-CD2 4.08Å; V202-L206 WeakPolarHBondContact O-CB 3.4Å; V202-L206 PolarHBondContact O-N 2.98Å; L206-T208 VanDerWaalsContact C-N 3.32Å; L206-T208 PolarHBondContact O-N 2.78Å; L206-F209 PolarHBondContact O-N 3.37Å; L206-I210 HydrophobicContact CD1-CD1 3.98Å; L206-I210 HydrophobicContact CD1-CG1 4.29Å; L206-I210 HydrophobicContact CD2-CD1 4.38Å; L206-I210 HydrophobicContact CG-CD1 3.69Å; L206-I210 HydrophobicContact CG-CG1 4.39Å; L206-I210 VanDerWaalsContact O-CB 3.29Å; L206-I210 WeakPolarHBondContact O-CB 3.47Å; L206-I210 WeakPolarHBondContact O-CD1 3.25Å; L206-I210 WeakPolarHBondContact O-CG1 3.43Å; L206-I210 PolarHBondContact O-N 3.44Å
207T68.3Low70.3Confident90 Ų9090.7 Ų90.755%0.55251%0.507SS*.Hα-helixtrans-65.9-35.9176.249.10000111.9K203 S204 H205 G211K203-T207 WeakPolarHBondContact O-CG2 3.41Å; K203-T207 PolarHBondContact O-OG1 3.1Å; S204-T207 PolarHBondContact O-OG1 2.78Å; H205-T207 PolarHBondContact O-N 3.42Å; T207-G211 PolarHBondContact O-N 3.11Å
208T69.5Low72.2Confident85 Ų8590 Ų9052%0.52150%0.496SS..Hα-helixtrans-70.8-40.6175.3-49.70000112.2S204 H205 L206 G211 T212S204-T208 PolarHBondContact O-N 2.97Å; S204-T208 VanDerWaalsContact O-N 3.13Å; S204-T208 PolarHBondContact O-OG1 2.75Å; H205-T208 PolarHBondContact O-N 3.47Å; L206-T208 VanDerWaalsContact C-N 3.32Å; L206-T208 PolarHBondContact O-N 2.78Å; T208-G211 PolarHBondContact O-N 2.97Å; T208-T212 WeakPolarHBondContact O-CG2 3.32Å; T208-T212 PolarHBondContact O-N 3.47Å; T208-T212 PolarHBondContact O-OG1 3.48Å
209F77.2Confident74.4Confident148 Ų14887.4 Ų87.465%0.64948%0.482SS*.Hα-helixtrans-67.1-43.4176.3-171.4-95.5000111.4H205 L206 G211 T212 A213H205-F209 WeakPolarHBondContact O-CB 3.3Å; H205-F209 PolarHBondContact O-N 3Å; L206-F209 PolarHBondContact O-N 3.37Å; F209-G211 VanDerWaalsContact C-N 3.34Å; F209-G211 PolarHBondContact O-N 3.02Å; F209-T212 WeakPolarHBondContact CA-OG1 3.41Å; F209-T212 PolarHBondContact O-N 3.42Å; F209-T212 PolarHBondContact O-OG1 3.38Å; F209-A213 VanDerWaalsContact O-CB 3.31Å; F209-A213 WeakPolarHBondContact O-CB 3.49Å; F209-A213 PolarHBondContact O-N 3.01Å
210I81.7Confident76Confident81 Ų8191.6 Ų91.642%0.41550%0.502SS..Hα-helixtrans-62.6-43173.2-68.8167.7000110.2L206 T212 A213 I214L206-I210 HydrophobicContact CD1-CD1 3.98Å; L206-I210 HydrophobicContact CD1-CG1 4.29Å; L206-I210 HydrophobicContact CD2-CD1 4.38Å; L206-I210 HydrophobicContact CG-CD1 3.69Å; L206-I210 HydrophobicContact CG-CG1 4.39Å; L206-I210 VanDerWaalsContact O-CB 3.29Å; L206-I210 WeakPolarHBondContact O-CB 3.47Å; L206-I210 WeakPolarHBondContact O-CD1 3.25Å; L206-I210 WeakPolarHBondContact O-CG1 3.43Å; L206-I210 PolarHBondContact O-N 3.44Å; I210-T212 PolarHBondContact O-N 2.79Å; I210-A213 PolarHBondContact O-N 2.86Å; I210-I214 HydrophobicContact CG2-CD1 3.62Å; I210-I214 HydrophobicContact CG2-CG1 4.33Å; I210-I214 WeakPolarHBondContact O-CB 3.43Å; I210-I214 WeakPolarHBondContact O-CD1 3.1Å; I210-I214 WeakPolarHBondContact O-CG1 3.38Å; I210-I214 PolarHBondContact O-N 2.99Å
211G82.5Confident78.3Confident32 Ų3293.6 Ų93.633%0.3351%0.512SS..Hα-helixtrans-60.5-45177.300000112.8T207 T208 F209 I214 T215T207-G211 PolarHBondContact O-N 3.11Å; T208-G211 PolarHBondContact O-N 2.97Å; F209-G211 VanDerWaalsContact C-N 3.34Å; F209-G211 PolarHBondContact O-N 3.02Å; G211-I214 PolarHBondContact O-N 3.39Å; G211-T215 WeakPolarHBondContact O-CG2 3.4Å; G211-T215 PolarHBondContact O-N 3.06Å; G211-T215 PolarHBondContact O-OG1 3.17Å
212T83.8Confident80.4Confident69 Ų6990.7 Ų90.742%0.42350%0.502SS..Hα-helixtrans-70.1-35.9177.850.20000113T208 F209 I210 T215 C216T208-T212 WeakPolarHBondContact O-CG2 3.32Å; T208-T212 PolarHBondContact O-N 3.47Å; T208-T212 PolarHBondContact O-OG1 3.48Å; F209-T212 WeakPolarHBondContact CA-OG1 3.41Å; F209-T212 PolarHBondContact O-N 3.42Å; F209-T212 PolarHBondContact O-OG1 3.38Å; I210-T212 PolarHBondContact O-N 2.79Å; T212-T215 WeakPolarHBondContact CA-OG1 3.13Å; T212-T215 PolarHBondContact O-N 3.28Å; T212-T215 PolarHBondContact O-OG1 3.3Å; T212-C216 WeakPolarHBondContact O-CB 3.3Å; T212-C216 PolarHBondContact O-N 2.03Å; T212-C216 PolarHBondContact O-SG 3.49Å
213A88.8Confident82.5Confident45 Ų4591.8 Ų91.837%0.37250%0.504SS..Hα-helixtrans-66.1-41.1173.700000111.9F209 I210 S217F209-A213 VanDerWaalsContact O-CB 3.31Å; F209-A213 WeakPolarHBondContact O-CB 3.49Å; F209-A213 PolarHBondContact O-N 3.01Å; I210-A213 PolarHBondContact O-N 2.86Å; A213-S217 WeakPolarHBondContact O-CB 3.29Å; A213-S217 PolarHBondContact O-N 3.47Å; A213-S217 PolarHBondContact O-OG 3.28Å
214I92.6Very high84.5Confident94 Ų9486.8 Ų86.848%0.48249%0.489SS..Hα-helixtrans-64.9-45.7175.4-68.3166.6000110.2I210 G211 S217 M218I210-I214 HydrophobicContact CG2-CD1 3.62Å; I210-I214 HydrophobicContact CG2-CG1 4.33Å; I210-I214 WeakPolarHBondContact O-CB 3.43Å; I210-I214 WeakPolarHBondContact O-CD1 3.1Å; I210-I214 WeakPolarHBondContact O-CG1 3.38Å; I210-I214 PolarHBondContact O-N 2.99Å; G211-I214 PolarHBondContact O-N 3.39Å; I214-S217 PolarHBondContact O-N 3.36Å; I214-M218 HydrophobicContact CG2-CG 4.43Å; I214-M218 VanDerWaalsContact O-CG 3.3Å; I214-M218 WeakPolarHBondContact O-CG 3.44Å; I214-M218 PolarHBondContact O-N 3.4Å
215T91.1Very high86.3Confident76 Ų7690.4 Ų90.447%0.46650%0.496SS..Hα-helixtrans-65.5-41.5179.861.10000111.9G211 T212 S217 M218 I219G211-T215 WeakPolarHBondContact O-CG2 3.4Å; G211-T215 PolarHBondContact O-N 3.06Å; G211-T215 PolarHBondContact O-OG1 3.17Å; T212-T215 WeakPolarHBondContact CA-OG1 3.13Å; T212-T215 PolarHBondContact O-N 3.28Å; T212-T215 PolarHBondContact O-OG1 3.3Å; T215-S217 PolarHBondContact O-N 2.91Å; T215-M218 PolarHBondContact O-N 3.09Å; T215-I219 VanDerWaalsContact O-CG1 3.26Å; T215-I219 WeakPolarHBondContact O-CG1 3.27Å; T215-I219 PolarHBondContact O-N 2.95Å
216C92.7Very high88Confident70 Ų7088.9 Ų88.947%0.47350%0.497SS..Hα-helixtrans-61.8-43.5173.7-73.70000111.8T212 M218 I219 I220T212-C216 WeakPolarHBondContact O-CB 3.3Å; T212-C216 PolarHBondContact O-N 2.03Å; T212-C216 PolarHBondContact O-SG 3.49Å; C216-M218 VanDerWaalsContact C-N 3.33Å; C216-M218 PolarHBondContact O-N 3.38Å; C216-I219 PolarHBondContact O-N 2.93Å; C216-I220 VanDerWaalsContact O-CG1 3.27Å; C216-I220 WeakPolarHBondContact O-CG1 3.23Å; C216-I220 PolarHBondContact O-N 3.1Å
217S94.9Very high89.4Confident61 Ų6186.9 Ų86.943%0.42749%0.493SS..Hα-helixtrans-62-41.2177.3-59.60000111.7A213 I214 T215 I220 L221A213-S217 WeakPolarHBondContact O-CB 3.29Å; A213-S217 PolarHBondContact O-N 3.47Å; A213-S217 PolarHBondContact O-OG 3.28Å; I214-S217 PolarHBondContact O-N 3.36Å; T215-S217 PolarHBondContact O-N 2.91Å; S217-I220 PolarHBondContact O-N 3.23Å; S217-L221 VanDerWaalsContact O-CG 3.32Å; S217-L221 WeakPolarHBondContact O-CG 3.03Å; S217-L221 PolarHBondContact O-N 3.37Å
218M95.1Very high90.6Very high102 Ų10285.2 Ų85.250%0.50249%0.488SS..Hα-helixtrans-64.7-41.1174.6-70.2-61.8110.200112.3I214 T215 C216 L221 L222I214-M218 HydrophobicContact CG2-CG 4.43Å; I214-M218 VanDerWaalsContact O-CG 3.3Å; I214-M218 WeakPolarHBondContact O-CG 3.44Å; I214-M218 PolarHBondContact O-N 3.4Å; T215-M218 PolarHBondContact O-N 3.09Å; C216-M218 VanDerWaalsContact C-N 3.33Å; C216-M218 PolarHBondContact O-N 3.38Å; M218-L221 HydrophobicContact CE-CD1 3.81Å; M218-L221 PolarHBondContact O-N 3.28Å; M218-L222 WeakPolarHBondContact O-CB 3.3Å; M218-L222 WeakPolarHBondContact O-CG 3.35Å; M218-L222 PolarHBondContact O-N 3.05Å
219I95.8Very high91.8Very high94 Ų9487.2 Ų87.248%0.48249%0.488SS..Hα-helixtrans-63.3-44.6176.8-69.2164.3000110.5T215 C216 L221 L222 L223T215-I219 VanDerWaalsContact O-CG1 3.26Å; T215-I219 WeakPolarHBondContact O-CG1 3.27Å; T215-I219 PolarHBondContact O-N 2.95Å; C216-I219 PolarHBondContact O-N 2.93Å; I219-L221 PolarHBondContact O-N 3.34Å; I219-L222 PolarHBondContact O-N 3.09Å; I219-L223 HydrophobicContact CG2-CD1 3.95Å; I219-L223 HydrophobicContact CG2-CG 4.37Å; I219-L223 VanDerWaalsContact O-CG 3.29Å; I219-L223 WeakPolarHBondContact O-CG 3.38Å; I219-L223 PolarHBondContact O-N 3.1Å
220I95.6Very high92.6Very high105 Ų10586.3 Ų86.354%0.53848%0.484SS..Hα-helixtrans-62.9-42.2178-66.4164.8000110.8C216 S217 L223 T224C216-I220 VanDerWaalsContact O-CG1 3.27Å; C216-I220 WeakPolarHBondContact O-CG1 3.23Å; C216-I220 PolarHBondContact O-N 3.1Å; S217-I220 PolarHBondContact O-N 3.23Å; I220-L223 PolarHBondContact O-N 3.31Å; I220-T224 HydrophobicContact CG2-CG2 4.45Å; I220-T224 WeakPolarHBondContact O-CB 3.14Å; I220-T224 VanDerWaalsContact O-CG2 3.3Å; I220-T224 WeakPolarHBondContact O-CG2 3.32Å; I220-T224 PolarHBondContact O-N 2.92Å; I220-T224 PolarHBondContact O-OG1 3.16Å
221L95.6Very high93Very high104 Ų10491.3 Ų91.355%0.54550%0.497SS..Hα-helixtrans-64.1-39.6175.6-72.8173.1000112.6S217 M218 I219 T224 F225S217-L221 VanDerWaalsContact O-CG 3.32Å; S217-L221 WeakPolarHBondContact O-CG 3.03Å; S217-L221 PolarHBondContact O-N 3.37Å; M218-L221 HydrophobicContact CE-CD1 3.81Å; M218-L221 PolarHBondContact O-N 3.28Å; I219-L221 PolarHBondContact O-N 3.34Å; L221-T224 WeakPolarHBondContact CA-OG1 3.32Å; L221-T224 PolarHBondContact O-OG1 2.96Å; L221-F225 VanDerWaalsContact O-CB 3.29Å; L221-F225 WeakPolarHBondContact O-CB 3.34Å; L221-F225 PolarHBondContact O-N 3.08Å
222L96.5Very high93.4Very high109 Ų10998.5 Ų98.557%0.57151%0.514SS*.Hα-helixtrans-65.6-42.4174.9-75.5167.3000111.9M218 I219 F225 C226M218-L222 WeakPolarHBondContact O-CB 3.3Å; M218-L222 WeakPolarHBondContact O-CG 3.35Å; M218-L222 PolarHBondContact O-N 3.05Å; I219-L222 PolarHBondContact O-N 3.09Å; L222-F225 PolarHBondContact O-N 3.44Å; L222-C226 VanDerWaalsContact O-CB 3.3Å; L222-C226 WeakPolarHBondContact O-CB 3.33Å; L222-C226 PolarHBondContact O-N 3.41Å; L222-C226 PolarHBondContact O-SG 3.18Å
223L95.4Very high93.7Very high113 Ų113101.8 Ų101.859%0.59252%0.519SS*.Hα-helixtrans-65.6-42.3178-70.1173.8000111.8I219 I220 C226 A227I219-L223 HydrophobicContact CG2-CD1 3.95Å; I219-L223 HydrophobicContact CG2-CG 4.37Å; I219-L223 VanDerWaalsContact O-CG 3.29Å; I219-L223 WeakPolarHBondContact O-CG 3.38Å; I219-L223 PolarHBondContact O-N 3.1Å; I220-L223 PolarHBondContact O-N 3.31Å; L223-C226 PolarHBondContact O-N 3.04Å; L223-A227 WeakPolarHBondContact O-CB 3.29Å; L223-A227 PolarHBondContact O-N 3.4Å
224T94.7Very high93.5Very high78 Ų78106.4 Ų106.448%0.47953%0.531SS..Hα-helixtrans-66.1-40.2175.852.60000111.9I220 L221 A227 A228I220-T224 HydrophobicContact CG2-CG2 4.45Å; I220-T224 WeakPolarHBondContact O-CB 3.14Å; I220-T224 VanDerWaalsContact O-CG2 3.3Å; I220-T224 WeakPolarHBondContact O-CG2 3.32Å; I220-T224 PolarHBondContact O-N 2.92Å; I220-T224 PolarHBondContact O-OG1 3.16Å; L221-T224 WeakPolarHBondContact CA-OG1 3.32Å; L221-T224 PolarHBondContact O-OG1 2.96Å; T224-A227 PolarHBondContact O-N 3.19Å; T224-A228 WeakPolarHBondContact O-CB 3.37Å; T224-A228 PolarHBondContact O-N 3.32Å
225F95.9Very high93Very high145 Ų145107.3 Ų107.364%0.63654%0.536SS*.Hα-helixtrans-63.9-44.2173.4-172.9-95.2000112.1L221 L222 A227 A228 Y229L221-F225 VanDerWaalsContact O-CB 3.29Å; L221-F225 WeakPolarHBondContact O-CB 3.34Å; L221-F225 PolarHBondContact O-N 3.08Å; L222-F225 PolarHBondContact O-N 3.44Å; F225-A227 VanDerWaalsContact C-N 3.35Å; F225-A227 PolarHBondContact O-N 3.07Å; F225-A228 PolarHBondContact O-N 3.43Å; F225-Y229 WeakPolarHBondContact O-CB 3.49Å; F225-Y229 PolarHBondContact O-N 3.29Å
226C95.3Very high92.6Very high77 Ų77108.2 Ų108.252%0.5254%0.537SS..Hα-helixtrans-60-43.7174.9-78.30000111.8L222 L223 Y229 F230L222-C226 VanDerWaalsContact O-CB 3.3Å; L222-C226 WeakPolarHBondContact O-CB 3.33Å; L222-C226 PolarHBondContact O-N 3.41Å; L222-C226 PolarHBondContact O-SG 3.18Å; L223-C226 PolarHBondContact O-N 3.04Å; C226-Y229 PolarHBondContact O-N 3.43Å; C226-F230 WeakPolarHBondContact O-CB 3.36Å; C226-F230 PolarHBondContact O-N 2.02Å
227A93.7Very high91.9Very high46 Ų46109.3 Ų109.338%0.3854%0.538SS..Hα-helixtrans-62.7-43.7175.600000111.8L223 T224 F225 F230 R231L223-A227 WeakPolarHBondContact O-CB 3.29Å; L223-A227 PolarHBondContact O-N 3.4Å; T224-A227 PolarHBondContact O-N 3.19Å; F225-A227 VanDerWaalsContact C-N 3.35Å; F225-A227 PolarHBondContact O-N 3.07Å; A227-F230 PolarHBondContact O-N 2.01Å; A227-R231 WeakPolarHBondContact O-CG 3.4Å; A227-R231 PolarHBondContact O-N 3.28Å
228A94.2Very high91Very high55 Ų55112.8 Ų112.846%0.45555%0.546SS..Hα-helixtrans-63.9-43.5176.100000112.2T224 F225 F230 R231 R232T224-A228 WeakPolarHBondContact O-CB 3.37Å; T224-A228 PolarHBondContact O-N 3.32Å; F225-A228 PolarHBondContact O-N 3.43Å; A228-F230 PolarHBondContact O-N 3.08Å; A228-R231 PolarHBondContact O-N 2.82Å; A228-R232 PolarHBondContact O-N 2.89Å
229Y95.1Very high90Very high128 Ų128116.3 Ų116.350%0.50255%0.554SS.*Hα-helixtrans-60-45.5175.6177.4-93000111.3F225 C226 R231 R232 R233F225-Y229 WeakPolarHBondContact O-CB 3.49Å; F225-Y229 PolarHBondContact O-N 3.29Å; C226-Y229 PolarHBondContact O-N 3.43Å; Y229-R231 PolarHBondContact O-N 3.47Å; Y229-R232 PolarHBondContact O-N 2.82Å; Y229-R233 WeakPolarHBondContact O-CB 3.41Å; Y229-R233 PolarHBondContact O-N 2.87Å
230F92.9Very high88.6Confident129 Ų129119.4 Ų119.457%0.56656%0.563SS**Hα-helixtrans-65-39.7179.5-148.3-94.8000112.1C226 A227 A228 R233 K234C226-F230 WeakPolarHBondContact O-CB 3.36Å; C226-F230 PolarHBondContact O-N 2.02Å; A227-F230 PolarHBondContact O-N 2.01Å; A228-F230 PolarHBondContact O-N 3.08Å; F230-R233 PolarHBondContact O-N 3.19Å; F230-K234 HydrophobicContact CD1-CD 4.45Å; F230-K234 HydrophobicContact CD1-CG 4.46Å; F230-K234 PolarHBondContact O-N 3.28Å
231R91Very high87.1Confident186 Ų186121.3 Ų121.370%0.70257%0.57SS**Hα-helixtrans-60.4-45.8172.6-73.1175.8-176.9-172.51.7111.5A227 A228 Y229 R233 K234 L235A227-R231 WeakPolarHBondContact O-CG 3.4Å; A227-R231 PolarHBondContact O-N 3.28Å; A228-R231 PolarHBondContact O-N 2.82Å; Y229-R231 PolarHBondContact O-N 3.47Å; R231-R233 PolarHBondContact O-N 3.15Å; R231-K234 PolarHBondContact O-N 2.87Å; R231-L235 PolarHBondContact O-N 3.5Å; R231-L235 VanDerWaalsContact O-N 3.08Å
232R91.5Very high85.7Confident183 Ų183121.1 Ų121.169%0.69157%0.57SS**Hα-helixtrans-65.1-39.4178.4-165.7170.5-175.41670.4112.1A228 Y229 L235 L236A228-R232 PolarHBondContact O-N 2.89Å; Y229-R232 PolarHBondContact O-N 2.82Å; R232-L235 PolarHBondContact O-N 3.07Å; R232-L236 WeakPolarHBondContact O-CG 3.26Å; R232-L236 PolarHBondContact O-N 3.18Å
233R89.5Confident83.8Confident137 Ų137120.2 Ų120.252%0.51757%0.571SS.*Hα-helixtrans-65.5-40.6176.1-169.8168.1177.9169.1-5.2112.1Y229 F230 R231 L235 L236 N237Y229-R233 WeakPolarHBondContact O-CB 3.41Å; Y229-R233 PolarHBondContact O-N 2.87Å; F230-R233 PolarHBondContact O-N 3.19Å; R231-R233 PolarHBondContact O-N 3.15Å; R233-L235 PolarHBondContact O-N 3.02Å; R233-L236 PolarHBondContact O-N 2.93Å; R233-N237 PolarHBondContact O-N 3.33Å
234K83.4Confident81.6Confident143 Ų143123.6 Ų123.662%0.62258%0.581SS**Hα-helixtrans-59-44.3171.6-80.3-172.9177.4-178.20111.8F230 R231 N237 K238F230-K234 HydrophobicContact CD1-CD 4.45Å; F230-K234 HydrophobicContact CD1-CG 4.46Å; F230-K234 PolarHBondContact O-N 3.28Å; R231-K234 PolarHBondContact O-N 2.87Å; K234-N237 PolarHBondContact O-N 2.94Å; K234-K238 PolarHBondContact O-N 3.07Å
235L83.6Confident79.5Confident113 Ų113125.3 Ų125.359%0.59260%0.595SS**Hα-helixtrans-64.1-40.6177.6-75.9163000112.9R231 R232 R233 K238 R239R231-L235 PolarHBondContact O-N 3.5Å; R231-L235 VanDerWaalsContact O-N 3.08Å; R232-L235 PolarHBondContact O-N 3.07Å; R233-L235 PolarHBondContact O-N 3.02Å; L235-K238 PolarHBondContact O-N 3.43Å; L235-R239 PolarHBondContact O-N 3.33Å
236L81.7Confident77.1Confident94 Ų94125.9 Ų125.949%0.49260%0.604SS.*Hα-helixtrans-67.5-39.2176.7-74.3170.6000112.5R232 R233 K238 R239 K240R232-L236 WeakPolarHBondContact O-CG 3.26Å; R232-L236 PolarHBondContact O-N 3.18Å; R233-L236 PolarHBondContact O-N 2.93Å; L236-K238 VanDerWaalsContact C-N 3.32Å; L236-R239 PolarHBondContact O-N 3.01Å; L236-K240 PolarHBondContact O-N 3.17Å
237N77.7Confident74.5Confident93 Ų93127.1 Ų127.150%0.49761%0.613SS.*Hα-helixtrans-64.6-38.4174.7-83.90.9000111.7R233 K234 K240 Q241R233-N237 PolarHBondContact O-N 3.33Å; K234-N237 PolarHBondContact O-N 2.94Å; N237-K240 PolarHBondContact O-N 3.38Å; N237-Q241 PolarHBondContact O-N 3.41Å
238K77.7Confident72.1Confident134 Ų134134.5 Ų134.558%0.58364%0.637SS**Hα-helixtrans-60.6-48.2173.8-169.6170.1-178.9173.80111.4K234 L235 L236 K240 Q241 D242K234-K238 PolarHBondContact O-N 3.07Å; L235-K238 PolarHBondContact O-N 3.43Å; L236-K238 VanDerWaalsContact C-N 3.32Å; K238-K240 VanDerWaalsContact C-N 3.34Å; K238-K240 PolarHBondContact O-N 3.45Å; K238-Q241 WeakPolarHBondContact O-CB 3.38Å; K238-Q241 PolarHBondContact O-N 3.37Å; K238-Q241 VanDerWaalsContact O-N 3.09Å; K238-D242 PolarHBondContact O-N 2.58Å; K238-D242 VanDerWaalsContact O-N 3.1Å
239R73.7Confident69.7Low176 Ų176140.5 Ų140.566%0.66466%0.656SS**Hα-helixtrans-61.4-36.3176.1-73-175.4179.2176.7-0.6113.7L235 L236 Q241 D242 C243L235-R239 PolarHBondContact O-N 3.33Å; L236-R239 PolarHBondContact O-N 3.01Å; R239-Q241 VanDerWaalsContact C-N 3.28Å; R239-Q241 PolarHBondContact O-N 3Å; R239-D242 PolarHBondContact O-N 3.03Å; R239-C243 WeakPolarHBondContact O-CB 3.31Å; R239-C243 PolarHBondContact O-N 2.97Å
240K66.8Low66.8Low159 Ų159142 Ų14269%0.69167%0.672SS**Hα-helixtrans-66.1-30.2175.7-83.2-172.2176-176.20112.9L236 N237 K238L236-K240 PolarHBondContact O-N 3.17Å; N237-K240 PolarHBondContact O-N 3.38Å; K238-K240 VanDerWaalsContact C-N 3.34Å; K238-K240 PolarHBondContact O-N 3.45Å
241Q62.7Low64Low146 Ų146145.7 Ų145.768%0.68269%0.688SS**Hα-helixtrans-70.6-44.1171.5-93.3167.2-38.200111N237 K238 R239 K244N237-Q241 PolarHBondContact O-N 3.41Å; K238-Q241 WeakPolarHBondContact O-CB 3.38Å; K238-Q241 PolarHBondContact O-N 3.37Å; K238-Q241 VanDerWaalsContact O-N 3.09Å; R239-Q241 VanDerWaalsContact C-N 3.28Å; R239-Q241 PolarHBondContact O-N 3Å; Q241-K244 PolarHBondContact O-N 3.49Å
242D65.7Low61.1Low100 Ų100142.4 Ų142.454%0.53569%0.694SS.*Hα-helixtrans-67.5-40.7-178.3-57.8-28.1000112.5K238 R239 K244 C245K238-D242 PolarHBondContact O-N 2.58Å; K238-D242 VanDerWaalsContact O-N 3.1Å; R239-D242 PolarHBondContact O-N 3.03Å; D242-K244 PolarHBondContact O-N 3.4Å; D242-C245 PolarHBondContact O-N 3.35Å
243C56.7Low58.2Low89 Ų89142.2 Ų142.260%0.60170%0.701SS**G310 helixtrans-71.3-11.7178.9-73.20000114.1R239 C245 L246R239-C243 WeakPolarHBondContact O-CB 3.31Å; R239-C243 PolarHBondContact O-N 2.97Å; C243-C245 PolarHBondContact O-N 2.87Å; C243-L246 PolarHBondContact O-N 3.23Å
244K49.3Very low55.3Low185 Ų185141.4 Ų141.480%0.80471%0.713SS**G310 helixtrans-71.4-5176.2-122.9177.7-176.9-177.50113.1Q241 D242Q241-K244 PolarHBondContact O-N 3.49Å; D242-K244 PolarHBondContact O-N 3.4Å
245C52.3Low52.8Low113 Ų113142.5 Ų142.576%0.76472%0.724SS**G310 helixtrans-93-8.6177.5-64.60000114.8D242 C243D242-C245 PolarHBondContact O-N 3.35Å; C243-C245 PolarHBondContact O-N 2.87Å
246L44.1Very low50.2Low157 Ų157144.1 Ų144.182%0.82273%0.734SS**SBendtrans-101.211.4-174.4-79.9161.3000115.3C243C243-L246 PolarHBondContact O-N 3.23Å
247S40.2Very low47.5Very low103 Ų103144.6 Ų144.672%0.7275%0.745SS**SBendtrans-109.229.3-174.8178.90000114.3
248K45Very low45Very low201 Ų201148.3 Ų148.387%0.87476%0.763SS**  trans-142.253175.3-72.7-169178.5178.90113.3
249E42.8Very low42.3Very low182 Ų182150.9 Ų150.985%0.8577%0.774SS**  trans-119.387.2154.8-79.7-175.3164.200107.5
250N34.5Very low40Very low159 Ų159148.1 Ų148.185%0.8578%0.781SS**  trans-174.362.8157-91.9-14.6000107.7
251K33.6Very low37.8Very low207 Ų207144.7 Ų144.790%0.978%0.783SS**  trans-125.680.3153.4-89.7-167.5172.3-168.20107.1E253K251-E253 PolarHBondContact O-N 2.95Å
252S30.5Very low36Very low117 Ų117145.1 Ų145.182%0.81879%0.79SS**  trans-62.9104.8159.450.10000108.6
253E31.4Very low33.9Very low178 Ų178148.7 Ų148.783%0.83280%0.803SS**  trans-123.1126.5152-89.2-178.2-178.600108.1K251 I255K251-E253 PolarHBondContact O-N 2.95Å; E253-I255 PolarHBondContact O-N 3.08Å
254P28Very low32.2Very low121 Ų121155.3 Ų155.379%0.78682%0.815SS**  trans-86.2114.8-168.833.3-30.1000109.3
255I30.9Very low30.7Very low166 Ų166151.7 Ų151.785%0.85181%0.813SS**  trans-111.4109.7165.2-61.2179.9000107.1E253E253-I255 PolarHBondContact O-N 3.08Å
256N28.6Very low29.1Very low147 Ų147151.8 Ų151.879%0.78682%0.815SS**  trans-54.4136.3-179.5-81.7-37.2000111.7I258N256-I258 PolarHBondContact O-N 3.47Å
257S24.5Very low28.1Very low104 Ų104149.2 Ų149.273%0.72781%0.81SS**  trans-39121.6163.8550000113.6
258I25.9Very low27.1Very low171 Ų171150.6 Ų150.688%0.87781%0.814SS**  trans-132.8119.4139.3-59.7-178.2000108N256N256-I258 PolarHBondContact O-N 3.47Å
259K21.9Very low26.3Very low188 Ų188150.2 Ų150.282%0.81782%0.818SS**  trans-60.5141.8175.6-61.7167.6174.8177.30110.5
260S24.9Very low25.3Very low117 Ų117150.5 Ų150.582%0.81882%0.816SS**  -171.9109.4121.4-84.70000108.8
261A21.1Very low24.7Very low87 Ų87150.9 Ų150.972%0.71982%0.818SS**  trans-67.9130.9148.900000106.4
262D24.3Very low24.1Very low155 Ų155146 Ų14683%0.82981%0.81SS**  trans-163146.7137.1-99.8-32.6000112.3
263H21.7Very low23.7Very low176 Ų176147.4 Ų147.482%0.81581%0.814SS**  trans-68.2179.4-169.4-71.5-94.7000114
264R19.8Very low23.1Very low228 Ų228146 Ų14686%0.8681%0.812SS**  trans109.796.7142.4-141.1165-166.31722.8112.7
265S18.6Very low22.7Very low109 Ų109147 Ų14776%0.76281%0.809SS**  74.9125.884.1-58.60000114.1
266S19.7Very low22.3Very low115 Ų115148.8 Ų148.880%0.80481%0.811SS**  trans85128.6144.4-153.50000118.9
267S21.4Very low22Very low102 Ų102146.6 Ų146.671%0.71381%0.807SS**  129.5109.4129.472.20000113.1
268V21.1Very low22Very low133 Ų133148 Ų14881%0.80681%0.807SS**  83.9104.5102.51760000111.8
269M26.8Very low21.9Very low192 Ų192147.8 Ų147.895%0.94681%0.808SS**  trans-150.8119.9133.3-121163.317500109.5
270K21.6Very low22Very low188 Ų188147.2 Ų147.282%0.81781%0.808SS**  trans-75.7142.1166.3-74.2170170.7174.10107.3
271D23.3Very low22Very low168 Ų168147.6 Ų147.690%0.89881%0.805SS**  -157.1139127.1-97.2-23.6000110.6
272S19.8Very low22.1Very low103 Ų103150.9 Ų150.972%0.7281%0.81SS**  trans-105.3131.2-168.245.80000110.1
273T22.9Very low22.1Very low147 Ų147151.8 Ų151.890%0.90281%0.809SS**  trans-146.3110.8153.616.70000109.2
274N19.3Very low22.2Very low150 Ų150148.3 Ų148.380%0.80281%0.805SS**  trans-74.9171.8173.5-77.2-37.2000111.2
275I19.3Very low22.4Very low141 Ų141146.7 Ų146.772%0.72380%0.804SS**  trans99.389.3159.2-46.8158.5000113.7
276F22.5Very low22.6Very low203 Ų203148 Ų14889%0.8980%0.803SS**  -168.7119105.8-106.5-80.3000108.4
277S22.2Very low22.7Very low101 Ų101147.8 Ų147.871%0.70680%0.798SS**  trans-98.5138.8-176.4-58.60000110.7
278N23.5Very low22.7Very low135 Ų135151.9 Ų151.972%0.72280%0.804SS**  trans55.498140.8-58.4-1.5000119.2
279D24.5Very low22.6Very low166 Ų166155.2 Ų155.289%0.88881%0.808SS**  trans-128.188.7137.3-86.6-39.1000108V281D279-V281 PolarHBondContact O-N 3.34Å
280E23.2Very low22.3Very low176 Ų176151.5 Ų151.582%0.82280%0.8SS**  trans-77.495.5169.4-77.7-179.8147.200108.7
281V26.3Very low22.2Very low124 Ų124149.3 Ų149.375%0.75280%0.796SS**  trans-88.3109.4168.5179.70000108.7D279 H283D279-V281 PolarHBondContact O-N 3.34Å; V281-H283 PolarHBondContact O-N 2.98Å
282N22.8Very low22.1Very low156 Ų156146.3 Ų146.383%0.83479%0.788SS**  trans-47115.5175.3-78.3-45.9000112.8S284N282-S284 PolarHBondContact O-N 3.37Å; N282-S284 VanDerWaalsContact O-N 3.15Å
283H24.1Very low22.1Very low174 Ų174150.5 Ų150.581%0.80679%0.794SS**  trans-7298.9165.2-79.7-74000109.8V281 F285V281-H283 PolarHBondContact O-N 2.98Å; H283-F285 PolarHBondContact O-N 2.96Å
284S24Very low22Very low103 Ų103152.5 Ų152.572%0.7279%0.793SS**  trans-74.4107.1168.177.90000109.5N282 N286N282-S284 PolarHBondContact O-N 3.37Å; N282-S284 VanDerWaalsContact O-N 3.15Å; S284-N286 PolarHBondContact O-N 3.49Å
285F23Very low22Very low194 Ų194148.8 Ų148.885%0.85179%0.79SS**  trans-64110170.1-83.7-99.4000110H283 P287H283-F285 PolarHBondContact O-N 2.96Å; F285-P287 WeakPolarHBondContact O-CD 3.49Å
286N23.8Very low22.1Very low137 Ų137147.4 Ų147.473%0.73379%0.788SS**  trans-96112.1164.1-97.2-23.5000109.2S284 F288S284-N286 PolarHBondContact O-N 3.49Å; N286-F288 PolarHBondContact O-N 3.28Å
287P21.8Very low22Very low110 Ų110145 Ų14571%0.71478%0.784SS**  trans-90.575179.636-31.1000110F285F285-P287 WeakPolarHBondContact O-CD 3.49Å
288F20.4Very low21.9Very low189 Ų189150.2 Ų150.283%0.82979%0.789SS**  trans-121.489.1163.8-74.4-72.9000109.1N286 S290N286-F288 PolarHBondContact O-N 3.28Å; F288-S290 PolarHBondContact O-N 3Å; F288-S290 VanDerWaalsContact O-N 3.12Å
289K20.6Very low21.9Very low203 Ų203148.8 Ų148.888%0.88379%0.786SS**  trans-73.597175-159.7176.4-173.1-179.80107.6I291K289-I291 PolarHBondContact O-N 2.94Å
290S19.5Very low21.7Very low113 Ų113148.2 Ų148.279%0.7978%0.783SS**  trans-63.9115.317357.40000109.4F288 S292F288-S290 PolarHBondContact O-N 3Å; F288-S290 VanDerWaalsContact O-N 3.12Å; S290-S292 PolarHBondContact O-N 3Å
291I19.3Very low21.7Very low143 Ų143145.3 Ų145.373%0.73378%0.782SS**  trans-74.5109.5170-75.1161.8000107.2K289 F293K289-I291 PolarHBondContact O-N 2.94Å; I291-F293 HydrophobicContact CG2-CE2 4.4Å
292S21.2Very low21.5Very low104 Ų104147 Ų14773%0.72779%0.785SS**  trans-75.2122.2170.861.30000109S290S290-S292 PolarHBondContact O-N 3Å
293F19.6Very low21.5Very low191 Ų191145 Ų14584%0.83878%0.775SS**  trans-78.7120.2166.5-80.5-92.7000108.8I291 G295I291-F293 HydrophobicContact CG2-CE2 4.4Å; F293-G295 PolarHBondContact O-N 3.35Å
294E21.3Very low21.5Very low190 Ų190146.4 Ų146.489%0.88878%0.778SS**  trans-69.2108.6170.2-74.2-177.615800109.2
295G19.8Very low21.5Very low72 Ų72147.6 Ų147.674%0.74278%0.777SS**  trans-96.9109.7170.200000110.4F293 L297F293-G295 PolarHBondContact O-N 3.35Å; G295-L297 PolarHBondContact O-N 3.35Å
296T20.9Very low21.4Very low112 Ų112148 Ų14869%0.68778%0.778SS**  trans-76.3111.6177.2-24.90000110.2Y298T296-Y298 PolarHBondContact O-N 3.23Å
297L20Very low21.3Very low153 Ų153152.1 Ų152.180%0.80178%0.784SS**  trans-79.7111.8175.8-166.981.7000110.1G295 T299G295-L297 PolarHBondContact O-N 3.35Å; L297-T299 HydrophobicContact CD2-CG2 4.11Å; L297-T299 PolarHBondContact O-N 3.32Å
298Y20.4Very low21.3Very low209 Ų209153.7 Ų153.782%0.8279%0.786SS**  trans-80.8109.4169.8-67-87.8000109.5T296T296-Y298 PolarHBondContact O-N 3.23Å
299T23Very low21.3Very low106 Ų106155.5 Ų155.565%0.6579%0.789SS**  trans-91.6119.716563.30000108.1L297 S301L297-T299 HydrophobicContact CD2-CG2 4.11Å; L297-T299 PolarHBondContact O-N 3.32Å; T299-S301 PolarHBondContact O-N 3.08Å
300D21.2Very low21.3Very low154 Ų154153.1 Ų153.182%0.82479%0.786SS**  trans-57.5113.5174-93.3-26.2000109.2I302D300-I302 VanDerWaalsContact C-N 3.33Å; D300-I302 PolarHBondContact O-N 3.3Å
301S23Very low21.3Very low115 Ų115153.6 Ų153.680%0.80478%0.784SS**  trans-65.898.3168-71.60000107.3T299 N303T299-S301 PolarHBondContact O-N 3.08Å; S301-N303 PolarHBondContact O-N 3.01Å
302I22.7Very low21.3Very low158 Ų158153.8 Ų153.881%0.8179%0.786SS**  trans-55.8106.8173.6-61.8171.6000107.2D300 K304D300-I302 VanDerWaalsContact C-N 3.33Å; D300-I302 PolarHBondContact O-N 3.3Å; I302-K304 PolarHBondContact O-N 3.01Å
303N23Very low21.3Very low116 Ų116156.2 Ų156.262%0.6279%0.789SS**  trans-61.6118.8178.5-165.3-13.7000108.3S301 N305S301-N303 PolarHBondContact O-N 3.01Å; N303-N305 PolarHBondContact O-N 2.98Å
304K24.2Very low21.2Very low203 Ų203155.1 Ų155.188%0.88379%0.792SS**THydrogen-bonded Turntrans-62.114.3-168.8-85-176173.5179.30116.5I302I302-K304 PolarHBondContact O-N 3.01Å
305N22.4Very low21.1Very low128 Ų128155.2 Ų155.268%0.68479%0.792SS**THydrogen-bonded Turntrans-121.68.7-163-77.8-14.1000117.4N303 R307N303-N305 PolarHBondContact O-N 2.98Å; N305-R307 PolarHBondContact O-N 2.69Å
306F21Very low21Very low202 Ų202157.3 Ų157.389%0.88680%0.795SS**  trans-94.396.2172.4-80-80.5000112
307R22.5Very low20.9Very low224 Ų224157.3 Ų157.385%0.84580%0.8SS**  trans-59.8137.7167.7-69.7-178.1177.9-169.5-1.5110.9N305N305-R307 PolarHBondContact O-N 2.69Å
308N22Very low20.8Very low142 Ų142159 Ų15976%0.75981%0.806SS**  trans61.987.7149.4-57.9-1.4000117.7
309Y19.4Very low20.7Very low227 Ų227155.3 Ų155.389%0.8981%0.805SS**  trans-105.7116.6135.5-78.6-81.7000107.8V311Y309-V311 PolarHBondContact O-N 2.97Å; Y309-V311 VanDerWaalsContact O-N 3.11Å
310N20Very low20.6Very low153 Ų153157.2 Ų157.282%0.81881%0.812SS**  trans-60.8106.5165-86.5-21.3000107.2
311V21.3Very low20.6Very low123 Ų123154 Ų15475%0.74580%0.801SS**  trans-88.3114.8158.6178.80000104.7Y309 I313Y309-V311 PolarHBondContact O-N 2.97Å; Y309-V311 VanDerWaalsContact O-N 3.11Å; V311-I313 PolarHBondContact O-N 3.1Å
312D18.2Very low20.5Very low148 Ų148155.1 Ų155.179%0.79180%0.798SS**  trans-55.9104.3179.2-70.4-42.1000109.8L314D312-L314 PolarHBondContact O-N 3.28Å
313I21.1Very low20.5Very low154 Ų154156.6 Ų156.679%0.7980%0.801SS**  trans-75.3102.6173.6-62.7170.8000106.1V311 Q315V311-I313 PolarHBondContact O-N 3.1Å; I313-Q315 PolarHBondContact O-N 3.35Å
314L18.5Very low20.3Very low169 Ų169154.4 Ų154.489%0.88581%0.805SS**  trans-59.5109.8167.7-86.2157.4000108.7D312 S316D312-L314 PolarHBondContact O-N 3.28Å; L314-S316 PolarHBondContact O-N 3.28Å
315Q18.9Very low20.1Very low192 Ų192155.3 Ų155.390%0.89781%0.81SS**  trans-54.8119.1175.6-76.4166-62.900110.8I313I313-Q315 PolarHBondContact O-N 3.35Å
316S18Very low19.9Very low115 Ų115156.4 Ų156.480%0.80481%0.813SS**  trans-113.9107.1151.371.70000108.4L314 M318L314-S316 PolarHBondContact O-N 3.28Å; S316-M318 PolarHBondContact O-N 3.14Å
317S18.2Very low19.8Very low113 Ų113153.9 Ų153.979%0.7981%0.814SS**  trans-62.3113.8172.451.40000110.9
318M18.2Very low19.8Very low188 Ų188150.8 Ų150.893%0.92681%0.809SS**  trans-141.9122.3148-80.9-157.8164.600109.5S316S316-M318 PolarHBondContact O-N 3.14Å
319T18.7Very low19.7Very low132 Ų132146.6 Ų146.681%0.8180%0.799SS**  trans-64.2137.1170.847.60000110.2
320D20.2Very low20.1Very low146 Ų146140.1 Ų140.178%0.78179%0.787SS**  150.414497.3-142.5-10.4000112.3
321S21.7Very low20.4Very low85 Ų85139.6 Ų139.659%0.59478%0.784SS**  trans57.9110.4154.564.80000121.5
322D20.8Very low20.7Very low139 Ų139139.7 Ų139.774%0.74378%0.78SS**  71121.2120.2-61.9-24.4000122.9
323H21.9Very low21.4Very low190 Ų190136.8 Ų136.888%0.8877%0.772SS**  trans65.897.7148.6-65.4-54000119.4
324G19.3Very low21.9Very low69 Ų69131.4 Ų131.471%0.71175%0.745SS**  trans152.5101.215200000113.8M326G324-M326 VanDerWaalsContact C-N 3.27Å; G324-M326 PolarHBondContact O-N 3.17Å
325F19.2Very low22.5Very low222 Ų222128 Ų12897%0.97473%0.726SS**  trans-65.883.4169.1-81.4-97.8000110.3
326M18.6Very low23.1Very low151 Ų151125.4 Ų125.474%0.74471%0.714SS**  trans-119.7114.6161.4-86-90.1147.200105.6G324 H328G324-M326 VanDerWaalsContact C-N 3.27Å; G324-M326 PolarHBondContact O-N 3.17Å; M326-H328 PolarHBondContact O-N 3.18Å
327T20Very low23.5Very low150 Ų150125.7 Ų125.792%0.9271%0.705SS**  trans-65.780.7173.749.40000108.4G329T327-G329 PolarHBondContact O-N 3.4Å
328H20.8Very low24.4Very low159 Ų159123.1 Ų123.174%0.73669%0.687SS**  trans-68.775.6157.5-79.4-76.4000106.8M326 S330M326-H328 PolarHBondContact O-N 3.18Å; H328-S330 PolarHBondContact O-N 3.46Å; H328-S330 VanDerWaalsContact O-N 3.11Å
329G21.5Very low25.1Very low53 Ų53118.2 Ų118.255%0.54667%0.672SS.*  trans-51.6119.2154.200000105.7T327 N331T327-G329 PolarHBondContact O-N 3.4Å; G329-N331 PolarHBondContact O-N 3.02Å
330S27Very low26Very low92 Ų92117.1 Ų117.164%0.64366%0.661SS**  trans-50.5116.1-173.493.70000108.2H328 N332H328-S330 PolarHBondContact O-N 3.46Å; H328-S330 VanDerWaalsContact O-N 3.11Å; S330-N332 PolarHBondContact O-N 2.89Å
331N27Very low26.9Very low142 Ų142113.5 Ų113.576%0.75966%0.659SS**THydrogen-bonded Turntrans-71.237.4179.1-85.2-24.8000111.8G329G329-N331 PolarHBondContact O-N 3.02Å
332N28Very low27.7Very low124 Ų124116 Ų11666%0.66367%0.665SS**THydrogen-bonded Turntrans-99.79.2177-77.1-3.7000112.9S330 N334S330-N332 PolarHBondContact O-N 2.89Å; N332-N334 VanDerWaalsContact C-N 3.26Å; N332-N334 PolarHBondContact O-N 2.89Å
333S32.5Very low28.1Very low88 Ų88116.7 Ų116.762%0.61567%0.669SS**  trans-73.489.5161.758.60000108.1I335S333-I335 PolarHBondContact O-N 3.12Å
334N31.6Very low28.5Very low41 Ų41113 Ų11322%0.21966%0.655CS.*  trans-60.75.8171.3-81.7-16000113.8N332 C349 S350N332-N334 VanDerWaalsContact C-N 3.26Å; N332-N334 PolarHBondContact O-N 2.89Å; N334-C349 VanDerWaalsContact O-CA 3.27Å; N334-C349 WeakPolarHBondContact O-CA 3.17Å; N334-S350 PolarHBondContact O-N 2.95Å
335I31.3Very low29Very low96 Ų96113.6 Ų113.649%0.49264%0.642SS.*EExtended strand (participates in β ladder)trans-118111.1-175.2-56.5174000108.1S333 I337 Y347S333-I335 PolarHBondContact O-N 3.12Å; I335-I337 HydrophobicContact CG2-CG1 4.25Å; I335-Y347 HydrophobicContact CG2-CD1 3.89Å
336Q31.1Very low29.5Very low139 Ų139106.4 Ų106.465%0.6562%0.617SS**EExtended strand (participates in β ladder)trans-91.3126.5164.8-72.5-171.1-35.700109.1N348Q336-N348 PolarHBondContact N-O 2.91Å; Q336-N348 PolarHBondContact O-N 2.05Å
337I26.8Very low30.1Very low120 Ų120106.1 Ų106.162%0.61561%0.608SS**EExtended strand (participates in β ladder)trans-99.9110.2175.4-56.4171.5000107I335 L345I335-I337 HydrophobicContact CG2-CG1 4.25Å; I337-L345 HydrophobicContact CG2-CD1 4.43Å; I337-L345 HydrophobicContact CG2-CD2 3.8Å; I337-L345 HydrophobicContact CG2-CG 4Å
338S35.3Very low30.8Very low59 Ų59104.2 Ų104.241%0.41359%0.592SS.*EExtended strand (participates in β ladder)trans-114.3124.916959.20000109.8
339S34.2Very low31.5Very low86 Ų8699.1 Ų99.160%0.60157%0.574SS**EExtended strand (participates in β ladder)trans-86.8103.8166.7-178.20000108
340N37.6Very low32.4Very low108 Ų10899 Ų9958%0.57857%0.565SS**EExtended strand (participates in β ladder)trans-80.1122.2158-84.6-7.9000104.9N342N340-N342 PolarHBondContact O-N 3.03Å
341G38.9Very low33Very low71 Ų71104.3 Ų104.373%0.73258%0.576SS**THydrogen-bonded Turntrans-58.927.7-168.200000118.6
342N37.8Very low33.5Very low136 Ų136105.4 Ų105.473%0.72757%0.574SS**THydrogen-bonded Turntrans-113.433.8171.1-62.42.3000110.9N340 N344N340-N342 PolarHBondContact O-N 3.03Å; N342-N344 PolarHBondContact O-N 3.16Å
343D30.7Very low33.8Very low154 Ų154106 Ų10682%0.82457%0.571SS**THydrogen-bonded Turntrans57.59.4178.5-57.4-31.7000116.8L345D343-L345 PolarHBondContact O-N 3.14Å
344N29Very low34Very low112 Ų112107.5 Ų107.560%0.59958%0.579SS**EExtended strand (participates in β ladder)trans-93.689.6177.5-73.4-20000109.8N342 T346N342-N344 PolarHBondContact O-N 3.16Å; N344-T346 PolarHBondContact O-N 3.43Å; N344-T346 PolarHBondContact O-OG1 3.35Å
345L29.7Very low34.3Very low83 Ų83113.3 Ų113.344%0.43561%0.61SS.*EExtended strand (participates in β ladder)trans-63108.1166.5-127.881000108.4I337 D343 Y347I337-L345 HydrophobicContact CG2-CD1 4.43Å; I337-L345 HydrophobicContact CG2-CD2 3.8Å; I337-L345 HydrophobicContact CG2-CG 4Å; D343-L345 PolarHBondContact O-N 3.14Å; L345-Y347 HydrophobicContact CB-CE2 4.35Å; L345-Y347 HydrophobicContact CD2-CE1 4.19Å; L345-Y347 HydrophobicContact CD2-CE2 4.36Å; L345-Y347 WeakPolarHBondContact CD2-OH 3.32Å
346T30.4Very low34.5Very low71 Ų71110.8 Ų110.844%0.43660%0.601SS.*EExtended strand (participates in β ladder)trans-98.7116.6177.6-48.20000107.9N344N344-T346 PolarHBondContact O-N 3.43Å; N344-T346 PolarHBondContact O-OG1 3.35Å
347Y31.3Very low34.5Very low144 Ų144110.4 Ų110.457%0.56561%0.614SS**EExtended strand (participates in β ladder)trans-88.8114.6175.8-61.1-88.9000108.3I335 L345I335-Y347 HydrophobicContact CG2-CD1 3.89Å; L345-Y347 HydrophobicContact CB-CE2 4.35Å; L345-Y347 HydrophobicContact CD2-CE1 4.19Å; L345-Y347 HydrophobicContact CD2-CE2 4.36Å; L345-Y347 WeakPolarHBondContact CD2-OH 3.32Å
348N34.4Very low34.8Very low110 Ų110108.7 Ų108.759%0.58861%0.612SS**EExtended strand (participates in β ladder)trans-109.2120.1175.8-141.1-13.6000109.5Q336Q336-N348 PolarHBondContact N-O 2.91Å; Q336-N348 PolarHBondContact O-N 2.05Å
349C34.5Very low34.7Very low52 Ų52109.9 Ų109.935%0.35162%0.62SS.*EExtended strand (participates in β ladder)trans-81.3121.3176.9-174.30000109.1N334 K351 C360N334-C349 VanDerWaalsContact O-CA 3.27Å; N334-C349 WeakPolarHBondContact O-CA 3.17Å; C349-K351 PolarHBondContact O-N 3.39Å; C349-C360 HydrophobicContact CB-CB 4Å; C349-C360 WeakPolarHBondContact CB-SG 3.49Å; C349-C360 WeakPolarHBondContact SG-CB 3.19Å; C349-C360 CovalentContact SG-SG 2.04Å; C349-C360 PolarHBondContact SG-SG 3.26Å
350S41.5Very low34.6Very low50 Ų50108 Ų10835%0.3561%0.607SS.*  trans-68.3116.7-176.7-173.70000110.8N334 K352N334-S350 PolarHBondContact O-N 2.95Å; S350-K352 PolarHBondContact O-N 2.93Å
351K39.5Very low34.4Very low204 Ų204107 Ų10789%0.88761%0.609SS**  trans-66.315.9-179.9-77.8-174.6175.9178.70115C349 F353C349-K351 PolarHBondContact O-N 3.39Å; K351-F353 VanDerWaalsContact C-N 3.33Å; K351-F353 PolarHBondContact O-N 3.4Å
352K36.3Very low34.1Very low165 Ų165109.7 Ų109.772%0.71761%0.606SS**  trans-78.8-3.5-165.5-112.1-177.6179.4-1780116.5S350S350-K352 PolarHBondContact O-N 2.93Å
353F36.2Very low33.5Very low136 Ų136107 Ų10760%0.59660%0.595SS**  trans-142.295.4175.3-66.7-78.6000112K351 N355K351-F353 VanDerWaalsContact C-N 3.33Å; K351-F353 PolarHBondContact O-N 3.4Å; F353-N355 PolarHBondContact O-N 2.81Å
354P35.3Very low33.5Very low121 Ų121100.9 Ų100.979%0.78657%0.565SS**THydrogen-bonded Turntrans-68-19.2176.1-18.430.5000114.2
355N37.8Very low33.5Very low163 Ų163102.5 Ų102.587%0.87256%0.564SS**THydrogen-bonded Turntrans-1109.9-168.2-67.9-3.9000114.8F353F353-N355 PolarHBondContact O-N 2.81Å
356S35.1Very low33.6Very low43 Ų4398.8 Ų98.830%0.30155%0.545SS..  trans-96.7119.1167.962.90000109.5S358 S359S356-S358 PolarHBondContact O-N 3.26Å; S356-S358 PolarHBondContact OG-OG 3.49Å; S356-S359 PolarHBondContact O-N 2.93Å; S356-S359 VanDerWaalsContact O-N 3.13Å
357S32.7Very low33.7Very low131 Ų13198.9 Ų98.992%0.91655%0.545SS*.THydrogen-bonded Turntrans-60.51.2172.949.50000114.4S359S357-S359 PolarHBondContact O-N 3.36Å
358S31.8Very low33.7Very low83 Ų8396 Ų9658%0.5853%0.533SS*.THydrogen-bonded Turntrans-8318.9166.761.10000113.2S356 C360S356-S358 PolarHBondContact O-N 3.26Å; S356-S358 PolarHBondContact OG-OG 3.49Å; S358-C360 PolarHBondContact O-N 3.46Å; S358-C360 VanDerWaalsContact O-N 3.14Å
359S34Very low33.8Very low84 Ų8495.7 Ų95.759%0.58754%0.536SS*.  trans-45.3122.7173.965.20000108.5S356 S357 S361S356-S359 PolarHBondContact O-N 2.93Å; S356-S359 VanDerWaalsContact O-N 3.13Å; S357-S359 PolarHBondContact O-N 3.36Å; S359-S361 VanDerWaalsContact C-N 3.31Å; S359-S361 PolarHBondContact O-N 2.91Å
360C31.7Very low33.9Very low46 Ų4695.3 Ų95.331%0.31153%0.532SS..  trans-28.494173.6-79.50000110.6C349 S358 N362C349-C360 HydrophobicContact CB-CB 4Å; C349-C360 WeakPolarHBondContact CB-SG 3.49Å; C349-C360 WeakPolarHBondContact SG-CB 3.19Å; C349-C360 CovalentContact SG-SG 2.04Å; C349-C360 PolarHBondContact SG-SG 3.26Å; S358-C360 PolarHBondContact O-N 3.46Å; S358-C360 VanDerWaalsContact O-N 3.14Å; C360-N362 PolarHBondContact O-N 2.91Å
361S33.3Very low33.5Very low89 Ų8998 Ų9862%0.62255%0.546SS*.  trans-69.4108.3175.359.80000102.9S359 T363S359-S361 VanDerWaalsContact C-N 3.31Å; S359-S361 PolarHBondContact O-N 2.91Å; S361-T363 WeakPolarHBondContact O-CG2 3.44Å; S361-T363 PolarHBondContact O-N 3.4Å; S361-T363 PolarHBondContact O-OG1 3.41Å
362N32.9Very low33.1Very low126 Ų12691 Ų9167%0.67452%0.522SS*.  trans-55.176.6-179.3-76.5-26.4000110.2C360 A364C360-N362 PolarHBondContact O-N 2.91Å; N362-A364 PolarHBondContact O-N 2.91Å; N362-A364 VanDerWaalsContact O-N 3.08Å
363T26.2Very low32.6Very low80 Ų8088.9 Ų88.949%0.49151%0.514SS..  trans-83.591-177.436.70000105.8S361 Y365S361-T363 WeakPolarHBondContact O-CG2 3.44Å; S361-T363 PolarHBondContact O-N 3.4Å; S361-T363 PolarHBondContact O-OG1 3.41Å; T363-Y365 WeakPolarHBondContact O-CD1 3.3Å; T363-Y365 WeakPolarHBondContact O-CE1 3.37Å; T363-Y365 VanDerWaalsContact O-CZ 3.23Å
364A29.2Very low32.2Very low25 Ų2588.1 Ų88.121%0.20752%0.515CS..  trans-59.3136163.800000108.9Q16 I75 N362Q16-A364 WeakPolarHBondContact O-CA 3.48Å; Q16-A364 WeakPolarHBondContact O-CB 3.23Å; I75-A364 WeakPolarHBondContact CD1-O 3.37Å; I75-A364 HydrophobicContact CG2-CB 4.42Å; N362-A364 PolarHBondContact O-N 2.91Å; N362-A364 VanDerWaalsContact O-N 3.08Å
365Y30.3Very low31.7Very low147 Ų14786.2 Ų86.258%0.57650%0.497SS*.  trans-111129.7171.3-20.8-78.3000109T363T363-Y365 WeakPolarHBondContact O-CD1 3.3Å; T363-Y365 WeakPolarHBondContact O-CE1 3.37Å; T363-Y365 VanDerWaalsContact O-CZ 3.23Å
366V31.3Very low31.1Very low5 Ų586.1 Ų86.13%0.0349%0.485CS..  trans-84.9113.5169.31790000108V15 I75 K77V15-V366 HydrophobicContact CG2-CG2 4.44Å; I75-V366 HydrophobicContact CD1-CG2 4.33Å; I75-V366 HydrophobicContact CG1-CG2 4.42Å; I75-V366 HydrophobicContact CG2-CG2 4.21Å; K77-V366 HydrophobicContact CB-CG1 4.43Å; K77-V366 HydrophobicContact CD-CB 3.94Å; K77-V366 HydrophobicContact CD-CG1 4.19Å; K77-V366 HydrophobicContact CG-CB 4.14Å; K77-V366 HydrophobicContact CG-CG1 4.43Å; K77-V366 PolarHBondContact NZ-O 3.26Å
367V31.7Very low30.9Very low72 Ų7291.5 Ų91.544%0.43651%0.51SS..  trans-101.6117.2174.8-177.50000107.9T369V367-T369 HydrophobicContact CG1-CG2 4.09Å
368W32.2Very low30.8Very low83 Ų8390.3 Ų90.331%0.31449%0.494SS..  trans-80.6123.8166.1-5997.4000107.4K12 K77K12-W368 VanDerWaalsContact O-CZ3 3.25Å; K12-W368 WeakPolarHBondContact O-CZ3 3.05Å; K77-W368 HydrophobicContact CB-CZ2 4.07Å
369T35.7Very low30.5Very low105 Ų10595.7 Ų95.764%0.64451%0.51SS*.  trans-102.5-1.5178.256.30000113.6V367V367-T369 HydrophobicContact CG1-CG2 4.09Å
370T36.5Very low30.1Very low43 Ų43101 Ų10126%0.26452%0.517SS..  trans-126.8111.1-176.759.30000111K12K12-T370 HydrophobicContact CD-CG2 3.92Å
371T33.9Very low29.8Very low107 Ų107107.6 Ų107.666%0.65654%0.543SS*.SBendtrans-43.9134.8136.440.10000107.4E373T371-E373 PolarHBondContact O-N 2.85Å
372P31.4Very low29.4Very low58 Ų58110.6 Ų110.638%0.37755%0.551SS.*  trans-51.3117.3-178.822-32.4000108.6M1 I374M1-P372 HydrophobicContact CE-CB 3.34Å; M1-P372 HydrophobicContact CE-CG 3.76Å; M1-P372 HydrophobicContact SD-CB 4.15Å; M1-P372 HydrophobicContact SD-CG 4.18Å; P372-I374 HydrophobicContact CB-CG1 4.48Å; P372-I374 PolarHBondContact O-N 3.46Å
373E25.5Very low29.1Very low119 Ų119112 Ų11256%0.55656%0.559SS**  trans-70.982.5173-151.1175.9-151.100104.3T371 I375T371-E373 PolarHBondContact O-N 2.85Å; E373-I375 HydrophobicContact CB-CG1 4.34Å; E373-I375 HydrophobicContact CG-CD1 4.41Å; E373-I375 HydrophobicContact CG-CG1 3.84Å; E373-I375 PolarHBondContact O-N 3.39Å
374I26.7Very low29.1Very low120 Ų120114.4 Ų114.462%0.61557%0.569SS**  trans-68.582.4164.4-55.3169000102.9P372 R376P372-I374 HydrophobicContact CB-CG1 4.48Å; P372-I374 PolarHBondContact O-N 3.46Å; I374-R376 HydrophobicContact CG2-CG 4.35Å; I374-R376 PolarHBondContact O-N 2.83Å
375I25Very low28.9Very low81 Ų81122.2 Ų122.242%0.41560%0.601SS.*  trans-65.492.5166-54.7-177.4000103.5E373 D377E373-I375 HydrophobicContact CB-CG1 4.34Å; E373-I375 HydrophobicContact CG-CD1 4.41Å; E373-I375 HydrophobicContact CG-CG1 3.84Å; E373-I375 PolarHBondContact O-N 3.39Å; I375-D377 PolarHBondContact O-N 3.04Å
376R26.5Very low28.6Very low162 Ų162120.2 Ų120.261%0.61161%0.608SS**  trans-62.8124.8152.6-75.1-173.7174.3-153.2-0.2103.9I374 D378I374-R376 HydrophobicContact CG2-CG 4.35Å; I374-R376 PolarHBondContact O-N 2.83Å; R376-D378 HydrophobicContact CB-CB 4.21Å; R376-D378 PolarHBondContact O-N 3.04Å
377D30.8Very low28.2Very low155 Ų155127.4 Ų127.483%0.82965%0.646SS**SBendtrans-61.20.5164.8-82.1-38.4000112.3I375 E379I375-D377 PolarHBondContact O-N 3.04Å; D377-E379 PolarHBondContact O-N 2.93Å
378D30.5Very low27.7Very low107 Ų107131.1 Ų131.157%0.57266%0.663SS**SBendtrans-85.9101.5166.5-52.4-43.4000109R376 R380R376-D378 HydrophobicContact CB-CB 4.21Å; R376-D378 PolarHBondContact O-N 3.04Å; D378-R380 VanDerWaalsContact C-N 3.33Å; D378-R380 PolarHBondContact O-N 3.08Å
379E25Very low27.1Very low196 Ų196136.3 Ų136.392%0.91669%0.688SS**  trans-52.894.8165-68.4-154.6162.100110.2D377D377-E379 PolarHBondContact O-N 2.93Å
380R26.4Very low26.5Very low194 Ų194138.8 Ų138.873%0.73270%0.696SS**  trans-143.8140.1167.6-79-162.3-178.6150.210.3112.9D378D378-R380 VanDerWaalsContact C-N 3.33Å; D378-R380 PolarHBondContact O-N 3.08Å
381E25.1Very low25.7Very low186 Ų186142.4 Ų142.487%0.86972%0.717SS**  trans-55145.4-169.7-62.5178.614100115.4N383E381-N383 PolarHBondContact O-N 2.79Å
382L24.5Very low25.2Very low151 Ų151142.5 Ų142.579%0.79171%0.713SS**  trans-54.7108.6177.4-16777.9000112.4
383N26.9Very low24.8Very low157 Ų157147.8 Ų147.884%0.8473%0.732SS**  trans-103.9107.2164.3-81.1-35.5000110E381 H385E381-N383 PolarHBondContact O-N 2.79Å; N383-H385 PolarHBondContact O-N 2.95Å
384N26.5Very low24.7Very low130 Ų130147.8 Ų147.870%0.69574%0.74SS**  trans-64.787.8177.7-75.5-30.2000112
385H24.5Very low24.5Very low189 Ų189149.8 Ų149.888%0.87575%0.752SS**  trans-150.9135.1161.6-89.4-72.1000112.2N383N383-H385 PolarHBondContact O-N 2.95Å
386S24.2Very low24.5Very low105 Ų105149.9 Ų149.973%0.73477%0.765SS**  trans91.478.5171.4-143.90000117.4
387L22.1Very low24.4Very low156 Ų156149.8 Ų149.882%0.81777%0.772SS**  trans-86.5102.4161.3-78160.2000109.1K389L387-K389 PolarHBondContact O-N 3.32Å
388D21.9Very low24.1Very low150 Ų150151.4 Ų151.480%0.80277%0.774SS**  trans-76114.5168.9-88.5-23000110.3I390D388-I390 PolarHBondContact O-N 3.13Å
389K20.5Very low23.7Very low192 Ų192154 Ų15484%0.83578%0.783SS**  trans-79.2113.3177.2-71.6-179.2176.8-178.30110L387 V391L387-K389 PolarHBondContact O-N 3.32Å; K389-V391 PolarHBondContact O-N 3.46Å
390I21.9Very low23.7Very low157 Ų157153.2 Ų153.281%0.80578%0.779SS**  trans-82.9110.9169-60.4173.5000108.7D388D388-I390 PolarHBondContact O-N 3.13Å
391V20.6Very low23.5Very low118 Ų118149.9 Ų149.972%0.71578%0.782SS**  trans-82.1132.7175.1178.20000109.6K389K389-V391 PolarHBondContact O-N 3.46Å
392I24.1Very low23.4Very low110 Ų110148.3 Ų148.356%0.56478%0.78SS**  trans-105.6122.3-176.8-57.1174000109.2T394I392-T394 HydrophobicContact CG2-CG2 4.37Å
393H21.8Very low23.2Very low168 Ų168145.9 Ų145.978%0.77878%0.776SS**  trans-86.2118.4162.3-66-77.2000109
394T24.2Very low23Very low120 Ų120147.7 Ų147.774%0.73678%0.776SS**  trans-91.3118.4164.753.30000108.4I392 A396I392-T394 HydrophobicContact CG2-CG2 4.37Å; T394-A396 VanDerWaalsContact C-N 3.29Å; T394-A396 PolarHBondContact O-N 3.27Å
395N22Very low22.8Very low161 Ų161149.9 Ų149.986%0.86178%0.783SS**  trans-69.988.2169.5-75-14.7000108.9Q397N395-Q397 PolarHBondContact O-N 2.88Å
396A24.3Very low22.7Very low83 Ų83149.7 Ų149.769%0.68678%0.782SS**  trans-78.9110.4164.400000107.7T394 Q398T394-A396 VanDerWaalsContact C-N 3.29Å; T394-A396 PolarHBondContact O-N 3.27Å; A396-Q398 PolarHBondContact O-N 2.87Å
397Q24.7Very low22.5Very low161 Ų161153.5 Ų153.575%0.75279%0.788SS**  trans-57.3104.2173.4-67.2-110.9-28.600109.8N395 Q399N395-Q397 PolarHBondContact O-N 2.88Å; Q397-Q399 PolarHBondContact O-N 3.47Å
398Q24.5Very low22.4Very low188 Ų188153.5 Ų153.588%0.87979%0.788SS**  trans-84.785.1161-75.7-178.4-9.300108A396 Q400A396-Q398 PolarHBondContact O-N 2.87Å; Q398-Q400 PolarHBondContact O-N 2.92Å
399Q22.5Very low22.3Very low162 Ų162153.4 Ų153.476%0.75779%0.787SS**  trans-80.5100.4160.3-74.3177.9-1.900107.3Q397Q397-Q399 PolarHBondContact O-N 3.47Å
400Q24Very low22.3Very low179 Ų179154 Ų15484%0.83679%0.79SS**  trans-79.4123.9162-92.1-177.4-8.900108.7Q398Q398-Q400 PolarHBondContact O-N 2.92Å
401P23.4Very low22.3Very low124 Ų124152 Ų15281%0.80579%0.789SS**  trans-84112.316830.6-25.2000108
402N22.7Very low22.7Very low153 Ų153151.8 Ų151.882%0.81879%0.791SS**  trans-134.9123.1160.2-132.1-5000111.3
403S19.7Very low22.7Very low101 Ų101153.5 Ų153.571%0.70681%0.807SS**  trans-56131.6178.448.10000113.1
404K23.7Very low22.6Very low194 Ų194151.6 Ų151.684%0.84381%0.807SS**  trans-167.6120.8132.7-105.4168.8-175.1-173.90110.3
405E21.1Very low22.4Very low177 Ų177151.1 Ų151.183%0.82781%0.809SS**  trans13.1116.9152-68.7167.3120.400117.9
406Q22.4Very low22.2Very low185 Ų185154.5 Ų154.586%0.86481%0.811SS**  -165.5116.6102-99.8170.34.300109.4L408Q406-L408 PolarHBondContact O-N 3.1Å
407Q20.1Very low22Very low184 Ų184157.8 Ų157.886%0.8682%0.815SS**  trans-66115.1168.5-68.5169.7-14.800108.6
408L20.6Very low21.7Very low156 Ų156155.8 Ų155.882%0.81782%0.819SS**  trans-128.287.5151.6-100.8138.8000106.6Q406 F410Q406-L408 PolarHBondContact O-N 3.1Å; L408-F410 PolarHBondContact O-N 2.91Å
409L20.9Very low21.6Very low149 Ų149151.3 Ų151.378%0.7881%0.814SS**  trans-55.9111.3163.2-113.980.1000107.9
410F20.2Very low21.5Very low204 Ų204148.2 Ų148.290%0.89582%0.817SS**  trans-157.6108.4138.8-80.9-64.4000107.7L408L408-F410 PolarHBondContact O-N 2.91Å
411S21.9Very low21.4Very low114 Ų114147.4 Ų147.480%0.79782%0.817SS**  trans-107.2173.4164.270.20000108.4
412P28.2Very low21.5Very low115 Ų115147.4 Ų147.475%0.74782%0.817SS**  -118.4148.8-95.432.6-16.6000112.3
413T23.5Very low21.4Very low146 Ų146148.1 Ų148.190%0.89682%0.821SS**  trans-144.8138.6155.936.30000111.9
414T20.1Very low21.6Very low128 Ų128148 Ų14879%0.78582%0.82SS**  trans-66.3142.4-176.944.10000114.9
415S20.4Very low21.5Very low110 Ų110149.1 Ų149.177%0.76983%0.825SS**  trans-161.5123.7143.254.70000111.7
416Y18.5Very low21.5Very low231 Ų231151.7 Ų151.791%0.90683%0.828SS**  trans-65.5134168.5-79.1-106.4000110.4
417I19.4Very low21.6Very low153 Ų153148.8 Ų148.879%0.78582%0.822SS**  trans-131.6109.7157.9-60179.7000107.6
418S18.5Very low21.8Very low118 Ų118149.6 Ų149.683%0.82583%0.826SS**PPolyproline II helixtrans-68.1116.6165.427.30000109.4
419A21.5Very low21.9Very low94 Ų94151 Ų15178%0.77783%0.829SS**PPolyproline II helixtrans-87.6119.1171.800000109.7
420A21.9Very low21.8Very low98 Ų98151.9 Ų151.981%0.8183%0.834SS**PPolyproline II helixtrans-71.1143.9175.400000111.7
421L21.5Very low21.9Very low162 Ų162146.8 Ų146.885%0.84883%0.83SS**PPolyproline II helixtrans-62141.2173.5-100.273.6000111.9N423L421-N423 PolarHBondContact O-N 2.75Å
422P24.1Very low21.9Very low124 Ų124149 Ų14981%0.80583%0.832SS**PPolyproline II helixtrans-80.9116.7175.129.7-30.1000112
423N21.8Very low21.5Very low167 Ų167152.4 Ų152.489%0.89384%0.835SS**PPolyproline II helixtrans-81.9116.6165.1-87.9-22.7000110L421L421-N423 PolarHBondContact O-N 2.75Å
424S23.7Very low21.5Very low99 Ų99151.7 Ų151.769%0.69283%0.826SS**  trans-167.893.8153.161.70000111.4
425F22.3Very low21.8Very low217 Ų217154.4 Ų154.495%0.95283%0.829SS**  trans-153.4117.7142.3-94.4-70.4000109.9
426R20.8Very low22.2Very low232 Ų232155 Ų15588%0.87582%0.824SS**  trans-46.3125.8176.7-86.3173.1166.2-173.2-5.3113.3
427T23Very low22.6Very low123 Ų123150.7 Ų150.776%0.75582%0.817SS**  51101.393.465.70000115.9
428Q24.3Very low22.9Very low202 Ų202151.7 Ų151.794%0.94482%0.823SS**  trans-141.987.5146.4-90.8-170.6-21.500107.8
429E22.7Very low23.2Very low186 Ų186153.7 Ų153.787%0.86982%0.824SS**  trans-113.9122.4165.8-80.5-176.415500107.3
430N20.6Very low23.4Very low166 Ų166153.6 Ų153.689%0.88882%0.823SS**  trans-140.4124.4167.8-99.1-16.8000109.2
431A20.6Very low23.6Very low97 Ų97157.5 Ų157.580%0.80283%0.829SS**  trans67.3113.7151.900000119.4
432L22Very low23.7Very low161 Ų161157.8 Ų157.884%0.84383%0.831SS**  155.392.7111.1-156.573000108.7
433F19.9Very low23.6Very low187 Ų187157.4 Ų157.482%0.8283%0.832SS**  63.1128.8100.1-108.1-82.9000117.8
434N23.7Very low23.7Very low130 Ų130153.9 Ų153.970%0.69582%0.82SS**  trans72.7115.2158.7-94.3-8.2000118.8
435Q27.5Very low23.6Very low185 Ų185154.8 Ų154.886%0.86482%0.821SS**  -171.4123.289-155.4149.7-23.600111.7
436N27.8Very low23.8Very low124 Ų124150 Ų15066%0.66381%0.81SS**  trans-11.2146.2162.2-64.5-15.4000121.7
437D27.3Very low23.9Very low139 Ų139144.1 Ų144.174%0.74380%0.804SS**  trans73.691.1142.1-61.7-26.6000120
438L26.3Very low24Very low174 Ų174143.4 Ų143.491%0.91180%0.804SS**  trans-147.652.5134.3-143.282.3000112.5
439N23.9Very low23.8Very low161 Ų161139.2 Ų139.286%0.86180%0.798SS**  trans-110.880.3168.5-80.6-21.5000109.5
440A25.1Very low23.9Very low91 Ų91136.5 Ų136.575%0.75279%0.794SS**  trans-155.644.3167.900000112.8
441L26.9Very low24Very low180 Ų180134.8 Ų134.894%0.94279%0.789SS**  trans-135.463.1160.1-84.6164.9000108.7
442L23Very low24.1Very low168 Ų168137.9 Ų137.988%0.8879%0.791SS**  trans-122101.3164.8-95.4160.3000107.5
443S23.1Very low24.2Very low117 Ų117135.8 Ų135.882%0.81879%0.789SS**  trans168.8130.4158.642.80000104.4
444S23.3Very low24.2Very low93 Ų93129.9 Ų129.965%0.6578%0.781SS**  cis-170.9156.731.249.10000107.7
445T21.9Very low24.3Very low117 Ų117129.9 Ų129.972%0.71879%0.788SS**  trans61.4130.1137.357.60000117.5
446T25.4Very low24.2Very low118 Ų118127.3 Ų127.372%0.72479%0.785SS**  cis-176.2144.520.712.30000106.1
447S23.2Very low23.9Very low107 Ų107129.4 Ų129.475%0.74880%0.796SS**  trans-5.2128148.354.60000118.5
448S25.4Very low23.7Very low108 Ų108133.4 Ų133.476%0.75580%0.802SS**  -171.9114.7112.754.90000110.3
449S20.4Very low23.5Very low115 Ų115132.3 Ų132.380%0.80480%0.797SS**  trans-62.2128.5162.850.40000111.2
450T24.6Very low23.6Very low128 Ų128129.6 Ų129.679%0.78579%0.788SS**  trans-158112.7148.727.90000111.6
451V23.4Very low23.6Very low130 Ų130131.2 Ų131.279%0.78879%0.788SS**  trans60.5105.1130.5-169.70000119.1
452I21.4Very low23.5Very low163 Ų163130.2 Ų130.284%0.83678%0.784SS**  trans-28126.6148.9-59.5160.4000113.7
453S24.1Very low23.7Very low117 Ų117129.1 Ų129.182%0.81878%0.784SS**  trans-154.9133.8147.8-80.20000109.7
454G21.8Very low23.8Very low62 Ų62132.1 Ų132.164%0.63979%0.785SS**  trans-72.1169.5-156.200000117.2T456G454-T456 PolarHBondContact O-N 2.94Å
455P25.4Very low23.8Very low130 Ų130135 Ų13584%0.84479%0.792SS**  trans-77.9108.7-177.530.2-31.4000110.7L457P455-L457 PolarHBondContact O-N 3.49Å
456T25.1Very low24Very low132 Ų132133.8 Ų133.881%0.8179%0.794SS**  trans-71.4121.6163.139.50000109.8G454 Y458G454-T456 PolarHBondContact O-N 2.94Å; T456-Y458 PolarHBondContact O-N 3.29Å
457L20.3Very low24Very low168 Ų168135.1 Ų135.188%0.8880%0.797SS**  trans-50.6119.1166.6-88.480000109.8P455P455-L457 PolarHBondContact O-N 3.49Å
458Y23.4Very low24.1Very low223 Ų223137.4 Ų137.488%0.87580%0.799SS**  trans-132.1122.2151.9-123.6-95.3000108.5T456 P460T456-Y458 PolarHBondContact O-N 3.29Å; Y458-P460 WeakPolarHBondContact O-CD 3.31Å
459N21.9Very low24.1Very low151 Ų151143 Ų14381%0.80780%0.804SS**  trans-105.6110.2179.2-172.31.7000107.2
460P26.7Very low24.3Very low103 Ų103147.9 Ų147.967%0.66981%0.806SS**  trans-110.6109.5161.731.2-17.9000110Y458Y458-P460 WeakPolarHBondContact O-CD 3.31Å
461V25.1Very low24.2Very low125 Ų125148.8 Ų148.876%0.75880%0.804SS**  trans38.9115.1132.3-172.80000117.8V463V461-V463 PolarHBondContact O-N 3.22Å
462N24.8Very low24.3Very low160 Ų160150.2 Ų150.286%0.85681%0.806SS**  trans-36.2126.1160.6-65.8-39.1000114.3
463V27.7Very low24.3Very low144 Ų144149.7 Ų149.787%0.87380%0.804SS**  trans-130135.5148.9-179.10000108.8V461V461-V463 PolarHBondContact O-N 3.22Å
464E24.7Very low24.4Very low181 Ų181149.1 Ų149.185%0.84680%0.8SS**  trans-60154.5-162.5-155.8160.6178.200117.4A466E464-A466 PolarHBondContact O-N 2.93Å
465L22.8Very low24.4Very low152 Ų152153.7 Ų153.780%0.79681%0.808SS**  trans-57.2121.9178-81.771.4000113
466A26Very low24.4Very low93 Ų93155.7 Ų155.777%0.76981%0.806SS**  trans-89.799.8158.400000109.5E464 I468E464-A466 PolarHBondContact O-N 2.93Å; A466-I468 PolarHBondContact O-N 3.44Å
467N26.1Very low24.3Very low146 Ų146155.7 Ų155.778%0.78181%0.806SS**  trans-65.7108.5168.9-94.8-36.6000110R469N467-R469 PolarHBondContact O-N 3.37Å; N467-R469 VanDerWaalsContact O-N 3.09Å
468I26.1Very low24.5Very low154 Ų154153.4 Ų153.479%0.7980%0.799SS**  trans-72.597173.6-64.3167000108A466A466-I468 PolarHBondContact O-N 3.44Å
469R25.6Very low24.5Very low227 Ų227150.9 Ų150.986%0.85780%0.8SS**  trans-71.9123.9167.2-81.3-169179.4-153.22.1109.1N467 I471N467-R469 PolarHBondContact O-N 3.37Å; N467-R469 VanDerWaalsContact O-N 3.09Å; R469-I471 PolarHBondContact O-N 3Å
470Y23.7Very low24.7Very low216 Ų216152.1 Ų152.185%0.84780%0.803SS**  trans-61.9122.6168.5-89.1-100.7000110.3
471I23.2Very low24.7Very low147 Ų147155.8 Ų155.875%0.75481%0.811SS**  trans-86.6114.6175.9-63.5167.6000107.1R469 L473R469-I471 PolarHBondContact O-N 3Å; I471-L473 HydrophobicContact CG2-CG 4.43Å
472I24.8Very low24.9Very low160 Ų160156 Ų15682%0.82182%0.815SS**  trans-117.2114.2161.2-63.9-179.6000106.4S474I472-S474 PolarHBondContact O-N 3.44Å
473L21.7Very low24.7Very low153 Ų153156.1 Ų156.180%0.80182%0.815SS**  trans-62.7118.7-175.8-71.8128.1000111.4I471I471-L473 HydrophobicContact CG2-CG 4.43Å
474S24.6Very low24.8Very low105 Ų105154.2 Ų154.273%0.73481%0.807SS**  trans-86117.716147.60000108.8I472 E476I472-S474 PolarHBondContact O-N 3.44Å; S474-E476 PolarHBondContact O-N 2.93Å
475I23.1Very low24.6Very low157 Ų157153.1 Ų153.181%0.80581%0.807SS**  trans-76.7113.3175.3-68169.2000108.1
476E25.6Very low24.8Very low173 Ų173152.5 Ų152.581%0.80881%0.81SS**  trans-82.9121.7172.3-73.5176.5160.100109.8S474S474-E476 PolarHBondContact O-N 2.93Å
477V22.4Very low24.6Very low131 Ų131152.7 Ų152.779%0.79481%0.806SS**  trans-92.5108169.6176.60000107.8L479V477-L479 PolarHBondContact O-N 2.9Å
478T24.7Very low24.4Very low121 Ų121152 Ų15274%0.74281%0.806SS**  trans-68.5115.8177.1450000111.4
479L23.3Very low24.4Very low169 Ų169152.3 Ų152.389%0.88581%0.809SS**PPolyproline II helixtrans-90.2116.4165-143.988.9000108.2V477V477-L479 PolarHBondContact O-N 2.9Å
480M25.4Very low24.2Very low178 Ų178148.6 Ų148.688%0.87781%0.806SS**PPolyproline II helixtrans-69.8124.5-179.1-79.3-94.3-175.400111.7
481E28.3Very low24.4Very low180 Ų180143.4 Ų143.484%0.84180%0.799SS**PPolyproline II helixtrans-81139169.5-78.6-179.2148.700111.6L483E481-L483 PolarHBondContact O-N 3.31Å
482P27.3Very low24.4Very low128 Ų128142.9 Ų142.983%0.83180%0.796SS**  trans-83115.3176.230.2-29.3000111.7
483L21.6Very low24.4Very low164 Ų164143.5 Ų143.586%0.85980%0.795SS**  trans-78.5117.9165.6-78.1153.7000110E481E481-L483 PolarHBondContact O-N 3.31Å
484S28.7Very low24.4Very low103 Ų103141 Ų14172%0.7280%0.797SS**  trans-150.189.9152.264.30000110.7V486S484-V486 PolarHBondContact O-N 3.29Å
485N22Very low24.4Very low158 Ų158141 Ų14185%0.84580%0.795SS**  trans-63.5108.8160.4-77.2-29.9000108.6
486V26.2Very low24.3Very low139 Ų139139.4 Ų139.484%0.84279%0.792SS**  trans-108111.3162.4178.80000107.4S484S484-V486 PolarHBondContact O-N 3.29Å
487S21.2Very low24.1Very low98 Ų98140.6 Ų140.669%0.68579%0.794SS**  trans-92.6149.8-178.853.70000111.6
488V21.8Very low24.1Very low131 Ų131139 Ų13979%0.79479%0.79SS**  trans81.3108.9157.3-164.20000116.8
489L26.6Very low24Very low160 Ų160140.2 Ų140.284%0.83879%0.791SS**  -179108.3110-159.966000110.5
490N22.1Very low24Very low149 Ų149138.7 Ų138.780%0.79778%0.784SS**  trans-85.5168.5150.6-81.4-20.8000107.3
491P27.3Very low23.7Very low108 Ų108137.8 Ų137.870%0.70178%0.781SS**  cis-127-168.8-12.927.5-4.2000110.7
492I23.4Very low23.4Very low135 Ų135135.1 Ų135.169%0.69278%0.777SS**  trans144.3124.7137.2-69.7155.6000112.1
493E24.8Very low23.1Very low173 Ų173133.4 Ų133.481%0.80877%0.768SS**  trans67.3108.6155.8-75.4159.9176.200121.7
494A21.9Very low23.1Very low100 Ų100135 Ų13583%0.82677%0.768SS**  trans-70136.2141.200000109.4
495P24.1Very low22.7Very low107 Ų107135.7 Ų135.770%0.69577%0.773SS**  -145.3129.5118.430-11.1000114.2
496T21.3Very low22.7Very low122 Ų122137 Ų13775%0.74877%0.774SS**  trans41.6124.3134.755.90000122
497K21.5Very low22.5Very low198 Ų198139.5 Ų139.586%0.86177%0.773SS**  trans63.9105.1137.8-73.9179.5174.5175.70117.7
498S22.6Very low22.7Very low99 Ų99140 Ų14069%0.69277%0.774SS**  trans-142105.2134.264.50000110.4N500S498-N500 PolarHBondContact O-N 2.95Å
499N22.2Very low22.7Very low146 Ų146143.3 Ų143.378%0.78178%0.778SS**  trans-65.294.5162.6-73.1-22.9000108.2
500N23Very low22.6Very low137 Ų137144.3 Ų144.373%0.73378%0.778SS**  trans-99.492.2162.5-77.4-17.2000108.3S498 V502S498-N500 PolarHBondContact O-N 2.95Å; N500-V502 VanDerWaalsContact C-N 3.27Å; N500-V502 PolarHBondContact O-N 2.96Å
501I20.4Very low22.5Very low159 Ų159142.9 Ų142.982%0.81578%0.775SS**  trans-65.290.4162.1-61.5166.1000105.9S503I501-S503 PolarHBondContact O-N 3.47Å
502V22.2Very low22.2Very low124 Ų124144.1 Ų144.175%0.75278%0.78SS**  trans-93.893.1164.8-178.60000107.1N500N500-V502 VanDerWaalsContact C-N 3.27Å; N500-V502 PolarHBondContact O-N 2.96Å
503S20.8Very low22.1Very low92 Ų92144.5 Ų144.564%0.64378%0.779SS**  trans5.4112.4148.331.80000116.2I501 S505I501-S503 PolarHBondContact O-N 3.47Å; S503-S505 PolarHBondContact O-N 2.93Å
504K20.2Very low21.7Very low198 Ų198140.8 Ų140.886%0.86177%0.772SS**  trans-45.9105.6155.5-76.3174173.1175.30109.6Q506K504-Q506 PolarHBondContact O-N 3.31Å
505S21.7Very low21.8Very low117 Ų117144.7 Ų144.782%0.81877%0.767SS**  trans-75.7100.8163.3-176.50000108S503 K507S503-S505 PolarHBondContact O-N 2.93Å; S505-K507 PolarHBondContact O-N 2.97Å
506Q22.2Very low21.6Very low186 Ų186145.3 Ų145.387%0.86977%0.769SS**  trans-63.8114.4162.7-87.8161-73.300109.4K504K504-Q506 PolarHBondContact O-N 3.31Å
507K22.3Very low21.6Very low190 Ų190148 Ų14883%0.82677%0.771SS**  trans-148.1150.2151.4-113.8-174.1178179.30109.3S505S505-K507 PolarHBondContact O-N 2.97Å
508P24.9Very low21.7Very low108 Ų108143.4 Ų143.470%0.70176%0.762SS**  -99.7159.4-106.21.618.2000111.2E510P508-E510 PolarHBondContact O-N 3.28Å
509K21.6Very low21.9Very low201 Ų201145.2 Ų145.287%0.87477%0.769SS**  trans-48.699.7162.6-63.8170.9176.9179.90109T511K509-T511 VanDerWaalsContact C-N 3.32Å; K509-T511 PolarHBondContact O-N 2.93Å
510E23.3Very low22Very low181 Ų181144.3 Ų144.385%0.84677%0.765SS**  trans-67.6103.8158.7-79-178.6174.100106.1P508 V512P508-E510 PolarHBondContact O-N 3.28Å; E510-V512 VanDerWaalsContact C-N 3.28Å; E510-V512 PolarHBondContact O-N 2.95Å
511T20.6Very low22.3Very low119 Ų119147 Ų14773%0.7378%0.775SS**  trans-55.192.6169.536.80000108.3K509 Q513K509-T511 VanDerWaalsContact C-N 3.32Å; K509-T511 PolarHBondContact O-N 2.93Å; T511-Q513 PolarHBondContact O-N 3.33Å
512V20.9Very low22.6Very low134 Ų134144 Ų14481%0.81277%0.773SS**  trans-62.798.8159.8179.90000105.2E510 S514E510-V512 VanDerWaalsContact C-N 3.28Å; E510-V512 PolarHBondContact O-N 2.95Å; V512-S514 VanDerWaalsContact C-N 3.27Å; V512-S514 PolarHBondContact O-N 3.47Å
513Q20.7Very low22.8Very low143 Ų143147.7 Ų147.767%0.66878%0.775SS**  trans-62.796.6169.7-72.6179.4-14.300106.3T511 Y515T511-Q513 PolarHBondContact O-N 3.33Å; Q513-Y515 PolarHBondContact O-N 2.97Å; Q513-Y515 VanDerWaalsContact O-N 3.12Å
514S18.2Very low23Very low95 Ų95147.1 Ų147.166%0.66477%0.771SS**  trans-64.9108.617455.40000108.2V512 T516V512-S514 VanDerWaalsContact C-N 3.27Å; V512-S514 PolarHBondContact O-N 3.47Å; S514-T516 PolarHBondContact O-N 3.48Å
515Y22Very low23.3Very low183 Ų183146.1 Ų146.172%0.71877%0.774SS**  trans-69.799.9166.4-65.7-81.8000107.9Q513 F517Q513-Y515 PolarHBondContact O-N 2.97Å; Q513-Y515 VanDerWaalsContact O-N 3.12Å; Y515-F517 WeakPolarHBondContact O-CD2 3.02Å; Y515-F517 PolarHBondContact O-N 2.7Å; Y515-F517 VanDerWaalsContact O-N 3.16Å
516T20.2Very low23.6Very low120 Ų120144.3 Ų144.374%0.73676%0.762SS**  trans-70.9103170.7-610000108.2S514 C518S514-T516 PolarHBondContact O-N 3.48Å; T516-C518 PolarHBondContact O-N 3.1Å
517F22.8Very low23.8Very low178 Ų178142.2 Ų142.278%0.78176%0.755SS**  trans-74.1118.8168.6-69.7-84.8000108.9Y515 T519Y515-F517 WeakPolarHBondContact O-CD2 3.02Å; Y515-F517 PolarHBondContact O-N 2.7Å; Y515-F517 VanDerWaalsContact O-N 3.16Å; F517-T519 PolarHBondContact O-N 2.85Å; F517-T519 VanDerWaalsContact O-N 3.14Å
518C22.3Very low23.9Very low102 Ų102138.1 Ų138.169%0.68975%0.746SS**  trans-62111.5176.2-820000110.5T516 N520T516-C518 PolarHBondContact O-N 3.1Å; C518-N520 PolarHBondContact O-N 3.04Å
519T26.3Very low24Very low136 Ų136140.3 Ų140.383%0.83475%0.752SS**  trans-82.710.4178.848.60000114.1F517F517-T519 PolarHBondContact O-N 2.85Å; F517-T519 VanDerWaalsContact O-N 3.14Å
520N25.5Very low24.3Very low128 Ų128134.9 Ų134.968%0.68474%0.739SS**  trans-125.6111.9179.8-97.5-33000111.4C518 A522C518-N520 PolarHBondContact O-N 3.04Å; N520-A522 PolarHBondContact O-N 2.78Å
521M29.1Very low24.4Very low194 Ų194134.2 Ų134.296%0.95674%0.736SS**G310 helixtrans-55.3-10.2-178.5-157.583.1116.400114.8Y523M521-Y523 PolarHBondContact O-N 3.39Å
522A27.4Very low24.5Very low94 Ų94135.5 Ų135.578%0.77774%0.737SS**G310 helixtrans-88.45.3-171.500000115.2N520N520-A522 PolarHBondContact O-N 2.78Å
523Y25.4Very low24.6Very low203 Ų203133.5 Ų133.580%0.79673%0.729SS**G310 helixtrans-136.318.8-177.3-129.4-93.1000116.2M521M521-Y523 PolarHBondContact O-N 3.39Å
524C25.1Very low24.8Very low80 Ų80133.1 Ų133.154%0.54173%0.731SS.*  trans-100.415.3-178.9-75.70000115.6S526C524-S526 PolarHBondContact O-N 3.48Å
525D26Very low24.9Very low176 Ų176136.7 Ų136.794%0.94174%0.741SS**SBendtrans-89.814.8178.7-93.6-4000114.9
526S28.4Very low24.9Very low79 Ų79132.7 Ų132.755%0.55274%0.74SS**  trans-128.34.5179.7670000116.7C524 T528C524-S526 PolarHBondContact O-N 3.48Å; S526-T528 PolarHBondContact O-N 3.25Å
527I26.1Very low25.1Very low143 Ų143132.1 Ų132.173%0.73374%0.737SS**  trans-81.876.6169.5-51.9-179.6000108.3
528T25.3Very low25Very low104 Ų104131.5 Ų131.564%0.63874%0.741SS**  trans-58145.4170.648.60000110.4S526 S530S526-T528 PolarHBondContact O-N 3.25Å; T528-S530 PolarHBondContact O-N 3.38Å
529N26.1Very low24.9Very low154 Ų154134.9 Ų134.982%0.82475%0.75SS**SBendtrans-54.231.4-172.9-72.6-43.4000118
530S28.2Very low24.8Very low86 Ų86134.4 Ų134.460%0.60175%0.747SS**  trans-104.4-1.9-172.466.30000115.5T528T528-S530 PolarHBondContact O-N 3.38Å
531Q24.8Very low24.7Very low168 Ų168135.4 Ų135.479%0.78575%0.753SS**SBendtrans-113.76.9-177.8-64.9-132.7-2600115.6S533Q531-S533 PolarHBondContact O-N 2.9Å
532I23Very low24.5Very low145 Ų145134.8 Ų134.874%0.74475%0.753SS**G310 helixtrans-76.7-5.4175.1-63.2177000112N534I532-N534 PolarHBondContact O-N 3.48Å
533S23.8Very low24.3Very low92 Ų92134.8 Ų134.864%0.64375%0.747SS**G310 helixtrans-82.76.2-171.764.90000117.3Q531Q531-S533 PolarHBondContact O-N 2.9Å
534N23.9Very low24.1Very low135 Ų135133.4 Ų133.472%0.72275%0.753SS**G310 helixtrans-130.118.3-172-92.2-6.3000117.2I532I532-N534 PolarHBondContact O-N 3.48Å
535I21.9Very low24Very low170 Ų170136.9 Ų136.987%0.87276%0.761SS**  trans-105.353.3170.9-45.7178.2000110
536S21.2Very low23.7Very low100 Ų100136.6 Ų136.670%0.69975%0.754SS**SBendtrans-122.48.1177.162.90000114.5
537T23.9Very low23.4Very low108 Ų108141.9 Ų141.966%0.66377%0.768SS**SBendtrans-13022.5-165.353.20000116.8
538L20.7Very low23.1Very low165 Ų165140.3 Ų140.386%0.86477%0.765SS**SBendtrans-137.137.6-178-131.3103.9000117
539I21.2Very low23Very low172 Ų172140.9 Ų140.988%0.88277%0.768SS**  trans-144.574.1158.1-47.2176.5000109
540T23.5Very low22.8Very low126 Ų126141.6 Ų141.677%0.77377%0.771SS**  trans-126.472.7161.849.10000107.4
541D23.2Very low22.6Very low150 Ų150144.8 Ų144.880%0.80278%0.782SS**  trans-140102.9163.2-87.5-39.8000109.1S543D541-S543 PolarHBondContact O-N 3.39Å
542N24.7Very low22.5Very low180 Ų180142.9 Ų142.996%0.96378%0.782SS**  trans-65.556.1177.2-81.2-28.1000112.5
543S24.7Very low22.5Very low94 Ų94142.2 Ų142.266%0.65778%0.784SS**  trans-103.675.5169.350.70000109.4D541 Q545D541-S543 PolarHBondContact O-N 3.39Å; S543-Q545 VanDerWaalsContact C-N 3.26Å; S543-Q545 PolarHBondContact O-N 2.91Å
544L20.4Very low22.4Very low174 Ų174145.9 Ų145.991%0.91180%0.796SS**  trans-61.190.6162-140.291.8000106.9
545Q22.2Very low22.3Very low153 Ų153147.8 Ų147.872%0.71580%0.8SS**  trans-114.4102.1171.5-151.1158.219.900107.8S543 F547S543-Q545 VanDerWaalsContact C-N 3.26Å; S543-Q545 PolarHBondContact O-N 2.91Å; Q545-F547 WeakPolarHBondContact O-CD2 3.42Å; Q545-F547 PolarHBondContact O-N 3.45Å
546E21.3Very low22.3Very low171 Ų171145.5 Ų145.580%0.79980%0.796SS**  trans-53.4100.3174-74.1175.6138.300109.7T548E546-T548 VanDerWaalsContact C-N 3.28Å; E546-T548 PolarHBondContact O-N 2.96Å; E546-T548 VanDerWaalsContact O-N 3.11Å
547F20.5Very low22.6Very low189 Ų189146.8 Ų146.883%0.82980%0.8SS**  trans-80.288.6160.3-75.8-81.5000107.8Q545Q545-F547 WeakPolarHBondContact O-CD2 3.42Å; Q545-F547 PolarHBondContact O-N 3.45Å
548T21.2Very low22.6Very low110 Ų110149.5 Ų149.568%0.67581%0.81SS**  trans-60.6134.6156.747.30000108.9E546E546-T548 VanDerWaalsContact C-N 3.28Å; E546-T548 PolarHBondContact O-N 2.96Å; E546-T548 VanDerWaalsContact O-N 3.11Å
549T23.6Very low22.7Very low116 Ų116146.1 Ų146.171%0.71281%0.806SS**  trans89.5110.4176.5750000115.5D551T549-D551 VanDerWaalsContact C-N 3.29Å; T549-D551 PolarHBondContact O-N 3.49Å
550L21.9Very low22.9Very low169 Ų169145.1 Ų145.189%0.88580%0.802SS**SBendtrans-84.58.4-172.7-173.360.1000113.1T552L550-T552 PolarHBondContact O-N 2.88Å
551D22.2Very low23Very low154 Ų154147.5 Ų147.582%0.82481%0.805SS**THydrogen-bonded Turntrans-90.34.5-166-77-29.2000115.8T549T549-D551 VanDerWaalsContact C-N 3.29Å; T549-D551 PolarHBondContact O-N 3.49Å
552T22.8Very low23.1Very low128 Ų128144.6 Ų144.679%0.78580%0.796SS**THydrogen-bonded Turntrans-106.66.2-171.931.80000117.5L550L550-T552 PolarHBondContact O-N 2.88Å
553V23.2Very low23.1Very low131 Ų131145.2 Ų145.279%0.79479%0.791SS**SBendtrans-112.60.3-175.7-170.40000114.9
554L22.4Very low23Very low169 Ų169148.1 Ų148.189%0.88580%0.798SS**  trans-117.262178.6-67.8168.4000111.9
555Q21.2Very low23.2Very low175 Ų175148.7 Ų148.782%0.81879%0.793SS**  trans-90.4114.3153-82.4-172.3-14.400108.2V557Q555-V557 PolarHBondContact O-N 2.92Å
556P22.4Very low23.4Very low122 Ų122147.7 Ų147.779%0.79279%0.788SS**  trans-70100.1174.628.4-29.8000107.6D558P556-D558 PolarHBondContact O-N 3.36Å
557V28Very low23.7Very low127 Ų127144.9 Ų144.977%0.7778%0.783SS**  trans-73.6118.2166.3176.10000106.7Q555 A559Q555-V557 PolarHBondContact O-N 2.92Å; V557-A559 PolarHBondContact O-N 3.42Å
558D22.9Very low23.9Very low164 Ų164143.4 Ų143.488%0.87777%0.773SS**  trans-48100.4175-66.5-52.8000111.9P556P556-D558 PolarHBondContact O-N 3.36Å
559A24.4Very low24Very low94 Ų94148.6 Ų148.678%0.77778%0.78SS**  trans-163.1135.3160.300000111.2V557V557-A559 PolarHBondContact O-N 3.42Å
560N24.6Very low24Very low151 Ų151148.7 Ų148.781%0.80778%0.781SS**  trans-47.4152.7175.5-71.3-32.1000115.4
561E25.8Very low24.3Very low176 Ų176144.6 Ų144.682%0.82277%0.766SS**  trans79.5115.4151.6-75.4177.4-164.900120
562S24.5Very low24.3Very low90 Ų90143.9 Ų143.963%0.62976%0.762SS**  trans56.3149.913569.10000119.8
563F24.6Very low24.5Very low192 Ų192143.7 Ų143.784%0.84276%0.761SS**  trans87.947.7-178.7-48.8-73.4000117.8K565F563-K565 VanDerWaalsContact C-N 3.31Å; F563-K565 PolarHBondContact O-N 3.02Å; F563-K565 VanDerWaalsContact O-N 3.1Å
564L22.5Very low24.5Very low155 Ų155147 Ų14781%0.81277%0.765SS**  trans-74.891148.4-89.7148.6000108.4H566L564-H566 PolarHBondContact O-N 2.95Å
565K25.2Very low24.7Very low187 Ų187146.5 Ų146.581%0.81376%0.762SS**  trans-61.5106.2160.7-94.8-178.8174.5177.30106.9F563 V567F563-K565 VanDerWaalsContact C-N 3.31Å; F563-K565 PolarHBondContact O-N 3.02Å; F563-K565 VanDerWaalsContact O-N 3.1Å; K565-V567 PolarHBondContact O-N 3.02Å
566H26.9Very low24.9Very low131 Ų131143.4 Ų143.461%0.60676%0.757SS**  trans-67.595.9173.2-76.5-73.3000109.3L564 Y568L564-H566 PolarHBondContact O-N 2.95Å; H566-Y568 HydrophobicContact CB-CD2 4.32Å; H566-Y568 HydrophobicContact CB-CE1 4.46Å; H566-Y568 HydrophobicContact CB-CE2 3.69Å; H566-Y568 PolarHBondContact O-N 3.13Å
567V27.2Very low24.9Very low113 Ų113147.3 Ų147.369%0.68576%0.764SS**  trans-80.9101.7164.91800000106.6K565 R569K565-V567 PolarHBondContact O-N 3.02Å; V567-R569 PolarHBondContact O-N 2.77Å
568Y23.9Very low24.9Very low157 Ų157145.9 Ų145.962%0.61676%0.76SS**  trans-76.4116.8173.2-62.5-81.9000109.1H566 T570H566-Y568 HydrophobicContact CB-CD2 4.32Å; H566-Y568 HydrophobicContact CB-CE1 4.46Å; H566-Y568 HydrophobicContact CB-CE2 3.69Å; H566-Y568 PolarHBondContact O-N 3.13Å; Y568-T570 PolarHBondContact O-N 2.98Å
569R24.5Very low25.1Very low220 Ų220143.4 Ų143.483%0.8376%0.755SS**  trans-82.4108165.2-162.8-179.9-161.2173.14.8106.8V567 S571V567-R569 PolarHBondContact O-N 2.77Å; R569-S571 VanDerWaalsContact C-N 3.29Å; R569-S571 PolarHBondContact O-N 3.09Å
570T23.9Very low25.4Very low118 Ų118144.7 Ų144.772%0.72476%0.759SS**  trans-7688.7168.858.30000107.6Y568Y568-T570 PolarHBondContact O-N 2.98Å
571S26.5Very low25.8Very low83 Ų83142.4 Ų142.458%0.5875%0.75SS**  trans-84128.9158.352.60000107.9R569R569-S571 VanDerWaalsContact C-N 3.29Å; R569-S571 PolarHBondContact O-N 3.09Å
572D24Very low26.1Very low138 Ų138140.5 Ų140.574%0.73875%0.751SS**SBendtrans89.7125.9156.6-48.8-40000118.9
573T25.8Very low26.5Very low124 Ų124140.6 Ų140.676%0.76175%0.745SS**SBendtrans85.2124.7161.469.30000117.1
574F24Very low27Very low200 Ų200136 Ų13688%0.87773%0.733SS**  trans91.636.7177.7-53.9-75.5000119.2
575I25.4Very low27.5Very low160 Ų160131.1 Ų131.182%0.82171%0.71SS**SBendtrans-125124.8151.2-55.5179.2000108.7Q577I575-Q577 PolarHBondContact O-N 2.69Å
576P25.2Very low28.2Very low110 Ų110126.6 Ų126.671%0.71469%0.694SS**  trans-59.5136.3178.8-17.229.1000110.6S578P576-S578 PolarHBondContact O-N 2.86Å
577Q23.9Very low28.7Very low203 Ų203123 Ų12395%0.94968%0.679SS**SBendtrans-58.199.9179.5-67.1-177.3-18.200111.3I575I575-Q577 PolarHBondContact O-N 2.69Å
578S27.3Very low29.5Very low98 Ų98120.9 Ų120.969%0.68567%0.666SS**  trans-158.7127.516058.40000109.7P576P576-S578 PolarHBondContact O-N 2.86Å
579S28Very low30.5Very low111 Ų111116.3 Ų116.378%0.77665%0.652SS**  trans67120.817158.10000118.3T581S579-T581 PolarHBondContact O-N 3.37Å
580S29.6Very low31.5Very low122 Ų122112.3 Ų112.385%0.85364%0.643SS**  trans-71.486.1-179.950.20000113.2
581T32.4Very low32.4Very low102 Ų102110.5 Ų110.563%0.62663%0.629SS**  trans-149.4110.5158.644.90000108.3S579 N583S579-T581 PolarHBondContact O-N 3.37Å; T581-N583 VanDerWaalsContact C-N 3.26Å; T581-N583 PolarHBondContact O-N 2.04Å
582T32.5Very low33.3Very low137 Ų137113.1 Ų113.184%0.8464%0.636SS**  trans-72.180.1177.8490000109.9T584T582-T584 PolarHBondContact O-N 3.47Å; T582-T584 VanDerWaalsContact O-N 3.15Å
583N34.2Very low34Very low92 Ų92113.9 Ų113.949%0.49264%0.64SS.*  trans-75.598.9171.2-77.2-0.6000108.6T581 C585T581-N583 VanDerWaalsContact C-N 3.26Å; T581-N583 PolarHBondContact O-N 2.04Å; N583-C585 PolarHBondContact O-N 3.43Å
584T34.8Very low34.3Very low96 Ų96114.2 Ų114.259%0.58963%0.631SS**  trans-78.8101.717347.30000109.4T582T582-T584 PolarHBondContact O-N 3.47Å; T582-T584 VanDerWaalsContact O-N 3.15Å
585C32.3Very low34.8Very low51 Ų51115.3 Ų115.335%0.34564%0.636SS.*PPolyproline II helixtrans-77.9139168.9-60.90000109.8N583 F602 C603N583-C585 PolarHBondContact O-N 3.43Å; C585-F602 WeakPolarHBondContact CA-O 3.44Å; C585-C603 HydrophobicContact CB-CB 4.25Å; C585-C603 WeakPolarHBondContact CB-SG 3.14Å; C585-C603 WeakPolarHBondContact SG-CB 3.35Å; C585-C603 CovalentContact SG-SG 2.05Å; C585-C603 PolarHBondContact SG-SG 3.06Å
586I40.9Very low35.2Very low92 Ų92111.6 Ų111.647%0.47264%0.637SS.*EExtended strand (participates in β ladder)trans-98.2124.6176.8-54.6173.9000107.7V588 F602I586-V588 HydrophobicContact CG2-CG2 4.14Å; I586-F602 PolarHBondContact N-O 2.92Å; I586-F602 PolarHBondContact O-N 3.26Å
587I36.7Very low35.8Very low56 Ų56107.9 Ų107.929%0.28761%0.613SS.*EExtended strand (participates in β ladder)trans-89.4119.2172.3-57.6175.3000107.2L599 Y601I587-L599 HydrophobicContact CG2-CD2 3.48Å; I587-L599 VanDerWaalsContact CG2-CD2 3.48Å; I587-Y601 HydrophobicContact CD1-CE1 3.98Å; I587-Y601 HydrophobicContact CG1-CD1 3.95Å; I587-Y601 HydrophobicContact CG1-CE1 3.83Å
588V44.1Very low36.3Very low68 Ų68106.1 Ų106.141%0.41260%0.602SS.*EExtended strand (participates in β ladder)trans-109.5117.6172.4-174.90000107.6I586 Q590 V600 F602I586-V588 HydrophobicContact CG2-CG2 4.14Å; V588-Q590 PolarHBondContact O-N 2.87Å; V588-V600 PolarHBondContact N-O 3.3Å; V588-F602 HydrophobicContact CB-CE2 4.49Å; V588-F602 HydrophobicContact CG2-CD2 4Å; V588-F602 HydrophobicContact CG2-CE2 4.26Å
589D44.2Very low36.9Very low61 Ų61106.1 Ų106.133%0.32659%0.594SS.*EExtended strand (participates in β ladder)trans-74.7116.7168.9-176.34.6000108.4D591 N592 L593D589-D591 PolarHBondContact OD1-N 2.76Å; D589-N592 PolarHBondContact OD1-N 2.77Å; D589-N592 VanDerWaalsContact OD2-CA 3.31Å; D589-N592 WeakPolarHBondContact OD2-CA 3.29Å; D589-N592 PolarHBondContact OD2-N 2.91Å; D589-L593 WeakPolarHBondContact OD2-CD1 3.04Å; D589-L593 PolarHBondContact OD2-N 3Å; D589-L593 VanDerWaalsContact OD2-N 3.09Å
590Q46.4Very low37.5Very low137 Ų137103.1 Ų103.164%0.6457%0.571SS**SBendtrans-84.8-23.2178.2-167.2171.1-8.400112V588V588-Q590 PolarHBondContact O-N 2.87Å
591D42.5Very low37.7Very low80 Ų80104 Ų10443%0.42856%0.557SS.*SBendtrans-134.920.1-160.1-75.4-36.4000116D589 L593D589-D591 PolarHBondContact OD1-N 2.76Å; D591-L593 PolarHBondContact O-N 2.86Å
592N44.5Very low38Very low137 Ų137105.1 Ų105.173%0.73355%0.553SS**THydrogen-bonded Turntrans51.752.2176.6-71.2-34.8000112.1D589 K594D589-N592 PolarHBondContact OD1-N 2.77Å; D589-N592 VanDerWaalsContact OD2-CA 3.31Å; D589-N592 WeakPolarHBondContact OD2-CA 3.29Å; D589-N592 PolarHBondContact OD2-N 2.91Å; N592-K594 VanDerWaalsContact C-N 3.28Å; N592-K594 PolarHBondContact O-N 2.93Å
593L38.9Very low38.3Very low155 Ų155101.7 Ų101.781%0.81253%0.534SS*.THydrogen-bonded Turntrans4737.6174.2-81114.9000116.3D589 D591D589-L593 WeakPolarHBondContact OD2-CD1 3.04Å; D589-L593 PolarHBondContact OD2-N 3Å; D589-L593 VanDerWaalsContact OD2-N 3.09Å; D591-L593 PolarHBondContact O-N 2.86Å
594K31.9Very low38.6Very low131 Ų131101.4 Ų101.457%0.5754%0.537SS*.  trans-65.2145.5165.2-73179.5-178.5173.60110.4N592 G596 S597N592-K594 VanDerWaalsContact C-N 3.28Å; N592-K594 PolarHBondContact O-N 2.93Å; K594-G596 PolarHBondContact O-N 2.7Å; K594-G596 VanDerWaalsContact O-N 3.17Å; K594-S597 WeakPolarHBondContact CA-OG 3Å; K594-S597 PolarHBondContact N-OG 2.69Å; K594-S597 WeakPolarHBondContact O-CB 3.27Å; K594-S597 PolarHBondContact O-N 2.88Å; K594-S597 PolarHBondContact O-OG 3.18Å
595F34.7Very low38.7Very low223 Ų223104 Ų10498%0.97855%0.548SS*.THydrogen-bonded Turntrans-55.5123.4167.8-108.2-92.5000109.5
596G35.5Very low38.9Very low82 Ų82106.2 Ų106.285%0.84556%0.559SS**THydrogen-bonded Turntrans91.85-175.600000115.8K594K594-G596 PolarHBondContact O-N 2.7Å; K594-G596 VanDerWaalsContact O-N 3.17Å
597S37.1Very low38.6Very low31 Ų31110.6 Ų110.622%0.21757%0.571CS.*PPolyproline II helixtrans-61.4136.1174.2-540000111.2K594K594-S597 WeakPolarHBondContact CA-OG 3Å; K594-S597 PolarHBondContact N-OG 2.69Å; K594-S597 WeakPolarHBondContact O-CB 3.27Å; K594-S597 PolarHBondContact O-N 2.88Å; K594-S597 PolarHBondContact O-OG 3.18Å
598K35Very low38.6Very low166 Ų166113 Ų11372%0.72259%0.59SS**PPolyproline II helixtrans-81.3116.8169-88.3-179.2175177.40109.2
599L38.8Very low38Very low98 Ų98118.5 Ų118.551%0.51361%0.612SS.*EExtended strand (participates in β ladder)trans-73.2123.8163.8-77.1139.9000108.5I587 Y601I587-L599 HydrophobicContact CG2-CD2 3.48Å; I587-L599 VanDerWaalsContact CG2-CD2 3.48Å; L599-Y601 HydrophobicContact CB-CE2 4.02Å
600V39.8Very low37.3Very low48 Ų48123.4 Ų123.429%0.29164%0.638SS.*EExtended strand (participates in β ladder)trans-102120.7175.1-176.40000108.5V588 F602V588-V600 PolarHBondContact N-O 3.3Å; V600-F602 HydrophobicContact CB-CE2 4.37Å; V600-F602 HydrophobicContact CG1-CD2 4.17Å; V600-F602 HydrophobicContact CG1-CE2 3.64Å; V600-F602 HydrophobicContact CG1-CZ 3.99Å
601Y35.5Very low36.5Very low141 Ų141124.9 Ų124.955%0.55366%0.663SS**EExtended strand (participates in β ladder)trans-95.4120.9176.9-62.9-92.5000109.1I587 L599I587-Y601 HydrophobicContact CD1-CE1 3.98Å; I587-Y601 HydrophobicContact CG1-CD1 3.95Å; I587-Y601 HydrophobicContact CG1-CE1 3.83Å; L599-Y601 HydrophobicContact CB-CE2 4.02Å
602F38.4Very low36.2Very low125 Ų125127.1 Ų127.155%0.54868%0.675SS.*EExtended strand (participates in β ladder)trans-99103.7167.9-71.3-87.2000108.4C585 I586 V588 V600C585-F602 WeakPolarHBondContact CA-O 3.44Å; I586-F602 PolarHBondContact N-O 2.92Å; I586-F602 PolarHBondContact O-N 3.26Å; V588-F602 HydrophobicContact CB-CE2 4.49Å; V588-F602 HydrophobicContact CG2-CD2 4Å; V588-F602 HydrophobicContact CG2-CE2 4.26Å; V600-F602 HydrophobicContact CB-CE2 4.37Å; V600-F602 HydrophobicContact CG1-CD2 4.17Å; V600-F602 HydrophobicContact CG1-CE2 3.64Å; V600-F602 HydrophobicContact CG1-CZ 3.99Å
603C38.7Very low35.8Very low65 Ų65126.6 Ų126.644%0.43967%0.672SS.*  trans-105.8119.3168.9-59.70000107.3C585 N605C585-C603 HydrophobicContact CB-CB 4.25Å; C585-C603 WeakPolarHBondContact CB-SG 3.14Å; C585-C603 WeakPolarHBondContact SG-CB 3.35Å; C585-C603 CovalentContact SG-SG 2.05Å; C585-C603 PolarHBondContact SG-SG 3.06Å; C603-N605 PolarHBondContact O-N 2.98Å; C603-N605 VanDerWaalsContact O-N 3.1Å
604P40.9Very low35.6Very low86 Ų86125 Ų12556%0.55866%0.664SS**  trans-61.9116.6172.222.9-29000108.6T606P604-T606 VanDerWaalsContact C-N 3.34Å; P604-T606 PolarHBondContact O-N 2.62Å
605N35.6Very low35.9Very low152 Ų152124.6 Ų124.681%0.81367%0.67SS**  trans-6792.9174-85.7-14.4000109C603 Y607C603-N605 PolarHBondContact O-N 2.98Å; C603-N605 VanDerWaalsContact O-N 3.1Å; N605-Y607 VanDerWaalsContact C-N 3.34Å
606T37Very low35.9Very low96 Ų96118.5 Ų118.559%0.58965%0.651SS**  trans-96.371.6153.454.20000108P604P604-T606 VanDerWaalsContact C-N 3.34Å; P604-T606 PolarHBondContact O-N 2.62Å
607Y34.5Very low36Very low184 Ų184120.9 Ų120.972%0.72264%0.638SS**  trans-102.8109.1150.1-91.4-83.4000106.1N605N605-Y607 VanDerWaalsContact C-N 3.34Å
608P36.9Very low35.9Very low106 Ų106127.4 Ų127.469%0.68867%0.668SS**  trans-59.7137.9152.6-3.720.3000106.6N610P608-N610 PolarHBondContact O-N 2.84Å
609E30.9Very low36Very low185 Ų185124.4 Ų124.486%0.86466%0.663SS**SBendtrans-40.6110.8164-64.1174.9150.300109.5
610N29.5Very low35.7Very low163 Ų163126.6 Ų126.687%0.87268%0.676SS**  trans147.579.5160-75.6-26.8000111.8P608P608-N610 PolarHBondContact O-N 2.84Å
611S31Very low35.3Very low168 Ų168133.7 Ų133.7100%1.17571%0.711SS**  trans178.60142.858.90000110.8

Retrieved 611 of 611 residues in 134.4 ms (Link to these results)

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