A0A3Q0KRS9_SCHMA Loading...

Iwr1 domain-containing protein

AlphaFold DB , UniProt , Accession A0A3Q0KRS9, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 276 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
1M60.5Low79.4Confident140 Ų14039.6 Ų39.669%0.6920%0.202SC*.  0123.40-174.7-177.7-168.500106.6I123 K125M1-I123 HydrophobicContact CE-CB 4.25Å; M1-I123 HydrophobicContact CE-CG2 3.59Å; M1-K125 HydrophobicContact CE-CB 3.76Å
2S69.1Low79.2Confident26 Ų2646.7 Ų46.718%0.18225%0.249CC..EExtended strand (participates in β ladder)trans-78.4130.3178.1-56.80000109.2F124 K125S2-F124 WeakPolarHBondContact O-CA 3.23Å; S2-K125 PolarHBondContact O-N 3.24Å
3I75.1Confident79.2Confident15 Ų1548 Ų488%0.07726%0.256CS..EExtended strand (participates in β ladder)trans-120.6124.9-179-56.1-177.9000107.5I25 F37 K125 I127 M166I3-I25 HydrophobicContact CD1-CD1 3.27Å; I3-I25 HydrophobicContact CD1-CG1 4.26Å; I3-I25 HydrophobicContact CG2-CD1 4.38Å; I3-F37 HydrophobicContact CG2-CE1 4.2Å; I3-F37 HydrophobicContact CG2-CZ 4.47Å; I3-K125 WeakPolarHBondContact CA-O 3.2Å; I3-K125 HydrophobicContact CG1-CB 4.42Å; I3-I127 HydrophobicContact CG2-CD1 4.18Å; I3-M166 HydrophobicContact CB-CB 4.23Å; I3-M166 HydrophobicContact CB-CE 3.83Å; I3-M166 HydrophobicContact CB-SD 4.34Å; I3-M166 HydrophobicContact CD1-CE 3.82Å; I3-M166 HydrophobicContact CD1-SD 4.27Å; I3-M166 HydrophobicContact CG1-CE 4.3Å; I3-M166 HydrophobicContact CG2-CE 3.99Å; I3-M166 WeakPolarHBondContact O-CB 3.24Å; I3-M166 PolarHBondContact O-N 3.46Å
4F82.9Confident79.6Confident17 Ų1749.3 Ų49.38%0.07527%0.269CS..EExtended strand (participates in β ladder)trans-112.9149.9177.8-61.9-89000109.7I40 F124 K125 I126 I127 I163 Y164 Y203F4-I40 HydrophobicContact CD1-CD1 4.23Å; F4-I40 HydrophobicContact CE1-CD1 4.08Å; F4-F124 HydrophobicContact CD2-CB 4.37Å; F4-F124 HydrophobicContact CE2-CB 4.23Å; F4-K125 PolarHBondContact N-O 3.14Å; F4-I126 HydrophobicContact CB-CG1 4Å; F4-I126 WeakPolarHBondContact O-CA 3.44Å; F4-I127 PolarHBondContact O-N 2.93Å; F4-I163 HydrophobicContact CD1-CG2 4.41Å; F4-Y164 CarbonylContact C-O 3.52Å; F4-Y164 VanDerWaalsContact CA-O 3.25Å; F4-Y164 WeakPolarHBondContact CA-O 3.46Å; F4-Y203 HydrophobicContact CD2-CE1 4.45Å; F4-Y203 HydrophobicContact CE2-CD1 4.28Å; F4-Y203 AromaticContact CE2-CE1 3.59Å; F4-Y203 HydrophobicContact CE2-CE1 3.59Å; F4-Y203 AromaticContact CZ-CE1 3.75Å; F4-Y203 HydrophobicContact CZ-CE1 3.75Å; F4-Y203 AromaticContact CZ-CZ 3.85Å
5L83.3Confident80.1Confident0 Ų046.2 Ų46.20%025%0.253CS..EExtended strand (participates in β ladder)trans-118126174.6171.675.1000107.2I7 C19 L24 F37 I65 I127 L129 I163 Y164L5-I7 HydrophobicContact CD1-CG1 4.42Å; L5-I7 HydrophobicContact CD2-CD1 4.03Å; L5-I7 HydrophobicContact CD2-CG1 4.23Å; L5-I7 HydrophobicContact CG-CD1 4.38Å; L5-I7 HydrophobicContact CG-CG1 4.02Å; L5-C19 HydrophobicContact CD2-CB 4.29Å; L5-L24 HydrophobicContact CD1-CD1 4.36Å; L5-F37 HydrophobicContact CB-CD1 3.56Å; L5-F37 HydrophobicContact CB-CE1 3.79Å; L5-F37 HydrophobicContact CB-CG 4.09Å; L5-F37 HydrophobicContact CB-CZ 4.48Å; L5-F37 HydrophobicContact CD2-CB 4.09Å; L5-F37 HydrophobicContact CD2-CD1 4.27Å; L5-F37 HydrophobicContact CD2-CD2 4.18Å; L5-F37 HydrophobicContact CD2-CG 3.92Å; L5-I65 HydrophobicContact CD1-CD1 4.28Å; L5-I65 HydrophobicContact CD2-CD1 3.37Å; L5-I65 HydrophobicContact CG-CD1 4.42Å; L5-I127 CarbonylContact C-O 3.58Å; L5-I127 WeakPolarHBondContact CA-O 3.49Å; L5-I127 HydrophobicContact CD1-CB 4.35Å; L5-L129 HydrophobicContact CD1-CD1 3.8Å; L5-L129 HydrophobicContact CD1-CG 3.89Å; L5-I163 CarbonylContact O-C 3.59Å; L5-I163 WeakPolarHBondContact O-CA 3.43Å; L5-Y164 HydrophobicContact CD2-CD2 4.3Å; L5-Y164 HydrophobicContact CD2-CG 4.38Å; L5-Y164 HydrophobicContact CG-CD2 4.47Å; L5-Y164 PolarHBondContact N-O 2.91Å; L5-Y164 PolarHBondContact O-N 3.28Å
6R86.6Confident80.5Confident37 Ų3744.6 Ų44.614%0.1425%0.246CC..EExtended strand (participates in β ladder)trans-113.6120.9176-173.1169.584.1-174.82.1108.4I126 I127 E128 L129 Y161 D162R6-I126 HydrophobicContact CB-CG2 3.97Å; R6-I127 PolarHBondContact N-O 2.86Å; R6-E128 HydrophobicContact CB-CB 4.5Å; R6-E128 IonicContact CZ-OE1 3.72Å; R6-E128 VanDerWaalsContact CZ-OE1 3.28Å; R6-E128 IonicContact CZ-OE2 3.05Å; R6-E128 IonicContact NE-OE1 3.89Å; R6-E128 PolarHBondContact NE-OE1 2.81Å; R6-E128 VanDerWaalsContact NE-OE1 3.07Å; R6-E128 IonicContact NE-OE2 3.81Å; R6-E128 IonicContact NH2-OE1 2.86Å; R6-E128 PolarHBondContact NH2-OE1 2.76Å; R6-E128 IonicContact NH2-OE2 3.78Å; R6-E128 PolarHBondContact NH2-OE2 3.12Å; R6-E128 CarbonylContact O-C 3.48Å; R6-E128 VanDerWaalsContact O-CA 3.29Å; R6-E128 WeakPolarHBondContact O-CA 3.4Å; R6-L129 PolarHBondContact O-N 2.95Å; R6-Y161 HydrophobicContact CG-CD1 3.91Å; R6-Y161 HydrophobicContact CG-CG 4.3Å; R6-D162 CarbonylContact C-O 3.51Å; R6-D162 VanDerWaalsContact CA-O 3.3Å; R6-D162 WeakPolarHBondContact CA-O 3.34Å
7I87Confident80.9Confident15 Ų1546.5 Ų46.58%0.07725%0.252CS..EExtended strand (participates in β ladder)trans-115121.5179.3-53.2-177.5000108.5L5 I65 L129 Y161 D162 Y164L5-I7 HydrophobicContact CD1-CG1 4.42Å; L5-I7 HydrophobicContact CD2-CD1 4.03Å; L5-I7 HydrophobicContact CD2-CG1 4.23Å; L5-I7 HydrophobicContact CG-CD1 4.38Å; L5-I7 HydrophobicContact CG-CG1 4.02Å; I7-I65 HydrophobicContact CD1-CD1 4.19Å; I7-L129 HydrophobicContact CG1-CB 4.44Å; I7-L129 HydrophobicContact CG1-CD1 4.32Å; I7-Y161 CarbonylContact O-C 3.6Å; I7-Y161 WeakPolarHBondContact O-CA 3.31Å; I7-D162 PolarHBondContact N-O 3.22Å; I7-D162 PolarHBondContact O-N 3.09Å; I7-Y164 HydrophobicContact CB-CE2 4.46Å; I7-Y164 HydrophobicContact CD1-CD2 4.35Å; I7-Y164 HydrophobicContact CD1-CE2 3.76Å; I7-Y164 HydrophobicContact CG1-CD2 4.39Å; I7-Y164 HydrophobicContact CG1-CE2 4.02Å
8K85.4Confident81.3Confident36 Ų3647.1 Ų47.116%0.15726%0.255CS..EExtended strand (participates in β ladder)trans-77.6128170.6-169.2-174.7-177.9-176.10109.4L129 T130 P131 F159 M160 Y161K8-L129 PolarHBondContact N-O 2.92Å; K8-T130 HydrophobicContact CD-CG2 3.96Å; K8-P131 VanDerWaalsContact O-CD 3.28Å; K8-P131 WeakPolarHBondContact O-CD 2.97Å; K8-P131 WeakPolarHBondContact O-CG 3.4Å; K8-F159 HydrophobicContact CG-CB 4.34Å; K8-M160 WeakPolarHBondContact CA-O 3.47Å; K8-Y161 HydrophobicContact CB-CD1 3.93Å; K8-Y161 HydrophobicContact CB-CE1 3.71Å; K8-Y161 HydrophobicContact CD-CE1 4.03Å; K8-Y161 HydrophobicContact CG-CD1 4.2Å; K8-Y161 HydrophobicContact CG-CE1 3.72Å
9R83.5Confident81.5Confident21 Ų2144.6 Ų44.68%0.07924%0.241CC..EExtended strand (participates in β ladder)trans-137.8146-174.7-180-175.673.680.7-21.3110.4N11 D13 F159 M160 D162R9-N11 PolarHBondContact NH1-O 3.15Å; R9-N11 VanDerWaalsContact NH1-O 3.12Å; R9-N11 PolarHBondContact NH2-O 3.16Å; R9-D13 HydrophobicContact CG-CB 3.92Å; R9-D13 PolarHBondContact NH1-O 3.23Å; R9-D13 PolarHBondContact NH2-O 2.62Å; R9-F159 CarbonylContact O-C 3.4Å; R9-F159 WeakPolarHBondContact O-CA 3.27Å; R9-M160 PolarHBondContact N-O 3.33Å; R9-M160 PolarHBondContact O-N 3.17Å; R9-D162 WeakPolarHBondContact CD-OD2 3.31Å; R9-D162 IonicContact NE-OD1 2.71Å; R9-D162 IonicContact NE-OD2 3.28Å; R9-D162 PolarHBondContact NE-OD2 3.07Å
10P81Confident81.7Confident50 Ų5044.3 Ų44.333%0.32524%0.238SC..EExtended strand (participates in β ladder)trans-65135.6167.9-15.229.2000110.3T12 D13 D158 F159P10-T12 PolarHBondContact O-N 3.25Å; P10-D13 PolarHBondContact O-N 3.23Å; P10-D158 CarbonylContact C-O 3.59Å; P10-D158 VanDerWaalsContact CA-O 3.31Å; P10-D158 WeakPolarHBondContact CA-O 3.48Å; P10-F159 HydrophobicContact CB-CE1 4.46Å; P10-F159 HydrophobicContact CG-CE1 4.36Å
11N79Confident81.6Confident79 Ų7942.2 Ų42.242%0.42223%0.227SC..THydrogen-bonded Turntrans-54.4-27.6-172.3-166.14.2000114.1R9 D13 D158 M160R9-N11 PolarHBondContact NH1-O 3.15Å; R9-N11 VanDerWaalsContact NH1-O 3.12Å; R9-N11 PolarHBondContact NH2-O 3.16Å; N11-D13 PolarHBondContact O-N 2.55Å; N11-D158 PolarHBondContact N-O 3.03Å; N11-M160 HydrophobicContact CB-CG 4.26Å; N11-M160 PolarHBondContact OD1-SD 2.76Å
12T77.3Confident82Confident124 Ų12441.3 Ų41.376%0.76122%0.221SC*.THydrogen-bonded Turntrans-65-29.4-178.753.40000116P10P10-T12 PolarHBondContact O-N 3.25Å
13D78.8Confident81.8Confident64 Ų6444.7 Ų44.734%0.34224%0.237SC..SBendtrans-73.8-173.9-180-72-5.3000112R9 P10 N11 Q79R9-D13 HydrophobicContact CG-CB 3.92Å; R9-D13 PolarHBondContact NH1-O 3.23Å; R9-D13 PolarHBondContact NH2-O 2.62Å; P10-D13 PolarHBondContact O-N 3.23Å; N11-D13 PolarHBondContact O-N 2.55Å; D13-Q79 PolarHBondContact OD2-NE2 3.29Å
14C85Confident81.3Confident66 Ų6644.7 Ų44.745%0.44624%0.238SC..  trans-128132.3169-76.10000109.5
15P86.6Confident80.3Confident3 Ų345.6 Ų45.62%0.01924%0.243CC..  trans-60.6151.8172.121.8-30.9000111.5Y39 V56 C57 T58 S59 D162 Y164P15-Y39 HydrophobicContact CB-CD2 3.86Å; P15-Y39 HydrophobicContact CB-CE2 3.74Å; P15-Y39 HydrophobicContact CG-CD2 4.18Å; P15-Y39 HydrophobicContact CG-CE2 3.64Å; P15-V56 HydrophobicContact CG-CG2 3.89Å; P15-C57 WeakPolarHBondContact CD-O 3.28Å; P15-T58 HydrophobicContact CG-CG2 4.31Å; P15-T58 CarbonylContact O-C 3.49Å; P15-T58 WeakPolarHBondContact O-CA 3.25Å; P15-S59 PolarHBondContact O-N 3.13Å; P15-D162 HydrophobicContact CB-CB 4.21Å; P15-D162 WeakPolarHBondContact CB-OD2 3.48Å; P15-Y164 WeakPolarHBondContact CB-OH 3.32Å
16S86.6Confident79Confident20 Ų2055.9 Ų55.914%0.1429%0.287CS..EExtended strand (participates in β ladder)trans-77.5147169.1-64.30000110I18 K61 C63 Y164S16-I18 VanDerWaalsContact C-N 3.3Å; S16-I18 PolarHBondContact O-N 3.46Å; S16-K61 WeakPolarHBondContact CB-O 3.45Å; S16-K61 PolarHBondContact OG-O 3.24Å; S16-C63 WeakPolarHBondContact OG-CB 3.32Å; S16-Y164 PolarHBondContact N-OH 3.43Å; S16-Y164 WeakPolarHBondContact O-CE1 3.38Å; S16-Y164 PolarHBondContact O-OH 3.47Å
17Q87.5Confident77.5Confident77 Ų7757.8 Ų57.836%0.3629%0.294SS..EExtended strand (participates in β ladder)trans-67.6-34.6174.6-80.1179.7-1.300112.3Y39 T58 S59Q17-Y39 WeakPolarHBondContact O-CB 3.39Å; Q17-Y39 PolarHBondContact O-N 2.85Å; Q17-T58 HydrophobicContact CG-CG2 4.4Å; Q17-T58 WeakPolarHBondContact CG-OG1 3.4Å; Q17-T58 PolarHBondContact NE2-OG1 2.76Å; Q17-T58 VanDerWaalsContact NE2-OG1 3.16Å; Q17-S59 WeakPolarHBondContact CG-O 3.37Å; Q17-S59 PolarHBondContact N-O 3.29Å
18I88.4Confident75.6Confident57 Ų5761.3 Ų61.329%0.29232%0.319SS..EExtended strand (participates in β ladder)trans-131.7134.5179.8-59.8-179.5000109.1S16 Q36 F37 L62 C63S16-I18 VanDerWaalsContact C-N 3.3Å; S16-I18 PolarHBondContact O-N 3.46Å; I18-Q36 HydrophobicContact CG2-CB 4.2Å; I18-Q36 HydrophobicContact CG2-CG 4.38Å; I18-F37 CarbonylContact C-O 3.49Å; I18-F37 VanDerWaalsContact CA-O 3.3Å; I18-F37 WeakPolarHBondContact CA-O 3.03Å; I18-L62 HydrophobicContact CB-CD1 3.96Å; I18-L62 HydrophobicContact CG2-CD1 3.61Å; I18-C63 PolarHBondContact O-N 2.87Å
19C85.9Confident74Confident0 Ų068.4 Ų68.40%035%0.349CS..EExtended strand (participates in β ladder)trans-115.5131.8168.5-800000110.2L5 Q36 F37 C63 I65 Y164L5-C19 HydrophobicContact CD2-CB 4.29Å; C19-Q36 CarbonylContact O-C 3.53Å; C19-Q36 WeakPolarHBondContact O-CA 3.3Å; C19-F37 HydrophobicContact CB-CB 4.32Å; C19-F37 PolarHBondContact N-O 3.34Å; C19-F37 PolarHBondContact O-N 3.5Å; C19-C63 CarbonylContact C-O 3.52Å; C19-C63 VanDerWaalsContact CA-O 3.32Å; C19-C63 WeakPolarHBondContact CA-O 3.46Å; C19-C63 HydrophobicContact CB-CB 4.24Å; C19-C63 WeakPolarHBondContact CB-SG 3.28Å; C19-C63 WeakPolarHBondContact SG-CB 3.48Å; C19-C63 CovalentContact SG-SG 2.05Å; C19-C63 PolarHBondContact SG-SG 3.35Å; C19-I65 HydrophobicContact CB-CD1 3.93Å; C19-Y164 HydrophobicContact CB-CD1 4.35Å; C19-Y164 HydrophobicContact CB-CE1 4.26Å
20E85.2Confident72.4Confident38 Ų3872.8 Ų72.818%0.17838%0.383CS..EExtended strand (participates in β ladder)trans-105.5136.6178.1-175-174.3-171.300110.1S34 I35 L62 C63 K64 I65E20-S34 VanDerWaalsContact CG-CB 3.49Å; E20-S34 WeakPolarHBondContact OE1-CB 3.3Å; E20-S34 PolarHBondContact OE1-OG 2.83Å; E20-I35 CarbonylContact C-O 3.58Å; E20-I35 VanDerWaalsContact CA-O 3.31Å; E20-I35 WeakPolarHBondContact CA-O 3.28Å; E20-L62 HydrophobicContact CB-CD1 4.45Å; E20-L62 HydrophobicContact CB-CD2 4.11Å; E20-L62 HydrophobicContact CB-CG 4.48Å; E20-L62 WeakPolarHBondContact OE2-CD2 3.47Å; E20-C63 PolarHBondContact N-O 3.44Å; E20-K64 HydrophobicContact CB-CG 4.46Å; E20-K64 CarbonylContact O-C 3.52Å; E20-K64 WeakPolarHBondContact O-CA 3.29Å; E20-K64 WeakPolarHBondContact OE2-CE 3.16Å; E20-I65 PolarHBondContact O-N 2.9Å
21A78.5Confident71.1Confident1 Ų174.1 Ų74.11%0.00839%0.388CS..EExtended strand (participates in β ladder)trans-141.9139.1-179.600000112.6L24 I35 F37 I65A21-L24 HydrophobicContact CB-CB 4.35Å; A21-L24 HydrophobicContact CB-CD1 3.13Å; A21-L24 HydrophobicContact CB-CG 3.8Å; A21-I35 PolarHBondContact N-O 2.92Å; A21-I35 PolarHBondContact O-N 2.95Å; A21-F37 HydrophobicContact CB-CE2 4.17Å; A21-I65 WeakPolarHBondContact CA-O 3.44Å; A21-I65 HydrophobicContact CB-CB 4.03Å
22Q68.7Low69.9Low122 Ų12277.4 Ų77.457%0.5740%0.404SS*.SBendtrans-92.9-41.5-177.7-69.8178.4-12.300112.8R27Q22-R27 PolarHBondContact O-NH2 3.48Å
23N65.7Low69.3Low97 Ų9777.1 Ų77.152%0.51939%0.394SS..SBendtrans-124.319.8-164.7-66.2-26.2000115.2I25 C67N23-I25 PolarHBondContact O-N 3.46Å; N23-I25 VanDerWaalsContact O-N 3.1Å; N23-C67 WeakPolarHBondContact CB-O 3.49Å
24L64.2Low68.9Low15 Ų1575.8 Ų75.88%0.07939%0.39CS..SBendtrans-64-16.8-177.1-90.3165.7000114.4L5 A21 I35 F37 I65 C67 I127L5-L24 HydrophobicContact CD1-CD1 4.36Å; A21-L24 HydrophobicContact CB-CB 4.35Å; A21-L24 HydrophobicContact CB-CD1 3.13Å; A21-L24 HydrophobicContact CB-CG 3.8Å; L24-I35 HydrophobicContact CB-CD1 4.35Å; L24-F37 HydrophobicContact CD1-CD2 4.28Å; L24-F37 HydrophobicContact CD1-CE2 3.45Å; L24-F37 VanDerWaalsContact CD1-CE2 3.45Å; L24-F37 HydrophobicContact CD1-CZ 3.84Å; L24-I65 HydrophobicContact CD1-CG2 4.41Å; L24-C67 HydrophobicContact CD2-CB 4.43Å; L24-C67 WeakPolarHBondContact CD2-SG 3.16Å; L24-C67 HydrophobicContact CG-CB 4.38Å; L24-I127 HydrophobicContact CB-CD1 3.93Å; L24-I127 HydrophobicContact CD2-CB 4.23Å; L24-I127 HydrophobicContact CD2-CD1 3.69Å; L24-I127 HydrophobicContact CD2-CG2 3.54Å; L24-I127 HydrophobicContact CG-CD1 4.32Å; L24-I127 WeakPolarHBondContact O-CD1 3.44Å
25I62.2Low68.6Low36 Ų3673 Ų7319%0.18537%0.37CS..SBendtrans-141134.6-176.2-43.5164.3000108.1I3 N23 R27 I35 I127 M166I3-I25 HydrophobicContact CD1-CD1 3.27Å; I3-I25 HydrophobicContact CD1-CG1 4.26Å; I3-I25 HydrophobicContact CG2-CD1 4.38Å; N23-I25 PolarHBondContact O-N 3.46Å; N23-I25 VanDerWaalsContact O-N 3.1Å; I25-R27 HydrophobicContact CB-CG 4.48Å; I25-R27 PolarHBondContact O-N 3.07Å; I25-I35 HydrophobicContact CD1-CD1 3.73Å; I25-I35 HydrophobicContact CG1-CD1 4.06Å; I25-I127 HydrophobicContact CG1-CD1 4.4Å; I25-M166 HydrophobicContact CD1-CE 3.27Å
26K55.9Low68.5Low215 Ų21575.7 Ų75.794%0.93538%0.383SS*.  trans-54.4109.8167.4-78.3-172.4176.1-177.30108.4
27R54.3Low68.5Low77 Ų7774.8 Ų74.829%0.29138%0.376SS..  trans-120.8153.7176.4-78.2-166.9-81.2160.214.1110.4Q22 I25 D31 Q33Q22-R27 PolarHBondContact O-NH2 3.48Å; I25-R27 HydrophobicContact CB-CG 4.48Å; I25-R27 PolarHBondContact O-N 3.07Å; R27-D31 HydrophobicContact CB-CB 4.44Å; R27-Q33 PolarHBondContact NH1-O 2.91Å; R27-Q33 PolarHBondContact NH2-O 3.25Å
28P47.8Very low68.6Low90 Ų9076.4 Ų76.458%0.58438%0.383SS*.  trans-55.6142.5172.5-19.631.2000110.2S30 D31P28-S30 PolarHBondContact O-N 2.95Å; P28-D31 WeakPolarHBondContact O-CB 3.21Å; P28-D31 PolarHBondContact O-N 2.91Å
29K51.8Low68.4Low184 Ų18474.8 Ų74.880%0.837%0.373SS*.THydrogen-bonded Turntrans-54.4-22.5-175.9-71.9-179.3179175.30114.1D31 L32K29-D31 VanDerWaalsContact C-N 3.28Å; K29-D31 PolarHBondContact O-N 2.87Å; K29-L32 WeakPolarHBondContact O-CD1 3.36Å
30S50.9Low68.3Low113 Ų11377.5 Ų77.579%0.7939%0.387SS*.THydrogen-bonded Turntrans-75.6-11.7177.455.60000114.3P28P28-S30 PolarHBondContact O-N 2.95Å
31D53.8Low68.3Low79 Ų7975.7 Ų75.742%0.42238%0.378SS..  trans-109.743.8-167.9-14323.4000111.9R27 P28 K29 Q33R27-D31 HydrophobicContact CB-CB 4.44Å; P28-D31 WeakPolarHBondContact O-CB 3.21Å; P28-D31 PolarHBondContact O-N 2.91Å; K29-D31 VanDerWaalsContact C-N 3.28Å; K29-D31 PolarHBondContact O-N 2.87Å; D31-Q33 PolarHBondContact O-N 2.79Å; D31-Q33 VanDerWaalsContact O-N 3.07Å
32L53.6Low68.5Low147 Ų14775.7 Ų75.777%0.7738%0.378SS*.  trans-69.75.6-176.4-85.2156.5000114.5K29 S34K29-L32 WeakPolarHBondContact O-CD1 3.36Å; L32-S34 PolarHBondContact O-N 2.82Å
33Q64Low69Low118 Ų11871.3 Ų71.355%0.55136%0.358SS*.PPolyproline II helixtrans-68.1134.2176.1-72.3-170.8-0.300110.4R27 D31 I35R27-Q33 PolarHBondContact NH1-O 2.91Å; R27-Q33 PolarHBondContact NH2-O 3.25Å; D31-Q33 PolarHBondContact O-N 2.79Å; D31-Q33 VanDerWaalsContact O-N 3.07Å; Q33-I35 PolarHBondContact O-N 2.82Å
34S70.4Confident69.3Low36 Ų3669.5 Ų69.525%0.25235%0.35SS..PPolyproline II helixtrans-60.5136.8175.950.70000111E20 L32E20-S34 VanDerWaalsContact CG-CB 3.49Å; E20-S34 WeakPolarHBondContact OE1-CB 3.3Å; E20-S34 PolarHBondContact OE1-OG 2.83Å; L32-S34 PolarHBondContact O-N 2.82Å
35I78.3Confident69.3Low7 Ų771.6 Ų71.64%0.03637%0.366CS..EExtended strand (participates in β ladder)trans-81.5133.8174-48.9173.5000107.1E20 A21 L24 I25 Q33 F37 M166E20-I35 CarbonylContact C-O 3.58Å; E20-I35 VanDerWaalsContact CA-O 3.31Å; E20-I35 WeakPolarHBondContact CA-O 3.28Å; A21-I35 PolarHBondContact N-O 2.92Å; A21-I35 PolarHBondContact O-N 2.95Å; L24-I35 HydrophobicContact CB-CD1 4.35Å; I25-I35 HydrophobicContact CD1-CD1 3.73Å; I25-I35 HydrophobicContact CG1-CD1 4.06Å; Q33-I35 PolarHBondContact O-N 2.82Å; I35-F37 HydrophobicContact CB-CD2 4.49Å; I35-F37 HydrophobicContact CB-CE2 3.88Å; I35-F37 HydrophobicContact CG2-CD2 3.96Å; I35-F37 HydrophobicContact CG2-CE2 3.38Å; I35-F37 HydrophobicContact CG2-CZ 3.8Å; I35-M166 HydrophobicContact CD1-CE 4.02Å; I35-M166 HydrophobicContact CG2-CE 3.32Å; I35-M166 HydrophobicContact CG2-CG 3.74Å; I35-M166 HydrophobicContact CG2-SD 4.01Å
36Q85.7Confident68.9Low61 Ų6173.7 Ų73.729%0.28538%0.378SS..EExtended strand (participates in β ladder)trans-104.1143.1168.2-66.3-176.9-22.100110.2I18 C19 I167I18-Q36 HydrophobicContact CG2-CB 4.2Å; I18-Q36 HydrophobicContact CG2-CG 4.38Å; C19-Q36 CarbonylContact O-C 3.53Å; C19-Q36 WeakPolarHBondContact O-CA 3.3Å; Q36-I167 HydrophobicContact CB-CB 4.28Å; Q36-I167 HydrophobicContact CB-CD1 3.88Å; Q36-I167 HydrophobicContact CB-CG1 4.31Å; Q36-I167 PolarHBondContact O-N 3.36Å
37F86Confident68.4Low0 Ų065 Ų650%034%0.344CS..EExtended strand (participates in β ladder)trans-120.5126175.4-71.1-92.8000107.9I3 L5 I18 C19 A21 L24 I35 Y164 T165 M166I3-F37 HydrophobicContact CG2-CE1 4.2Å; I3-F37 HydrophobicContact CG2-CZ 4.47Å; L5-F37 HydrophobicContact CB-CD1 3.56Å; L5-F37 HydrophobicContact CB-CE1 3.79Å; L5-F37 HydrophobicContact CB-CG 4.09Å; L5-F37 HydrophobicContact CB-CZ 4.48Å; L5-F37 HydrophobicContact CD2-CB 4.09Å; L5-F37 HydrophobicContact CD2-CD1 4.27Å; L5-F37 HydrophobicContact CD2-CD2 4.18Å; L5-F37 HydrophobicContact CD2-CG 3.92Å; I18-F37 CarbonylContact C-O 3.49Å; I18-F37 VanDerWaalsContact CA-O 3.3Å; I18-F37 WeakPolarHBondContact CA-O 3.03Å; C19-F37 HydrophobicContact CB-CB 4.32Å; C19-F37 PolarHBondContact N-O 3.34Å; C19-F37 PolarHBondContact O-N 3.5Å; A21-F37 HydrophobicContact CB-CE2 4.17Å; L24-F37 HydrophobicContact CD1-CD2 4.28Å; L24-F37 HydrophobicContact CD1-CE2 3.45Å; L24-F37 VanDerWaalsContact CD1-CE2 3.45Å; L24-F37 HydrophobicContact CD1-CZ 3.84Å; I35-F37 HydrophobicContact CB-CD2 4.49Å; I35-F37 HydrophobicContact CB-CE2 3.88Å; I35-F37 HydrophobicContact CG2-CD2 3.96Å; I35-F37 HydrophobicContact CG2-CE2 3.38Å; I35-F37 HydrophobicContact CG2-CZ 3.8Å; F37-Y164 HydrophobicContact CB-CD1 4.38Å; F37-Y164 HydrophobicContact CB-CG 4.38Å; F37-T165 CarbonylContact C-O 3.47Å; F37-T165 VanDerWaalsContact CA-O 3.28Å; F37-T165 WeakPolarHBondContact CA-O 3.44Å; F37-M166 HydrophobicContact CD1-CB 4.14Å; F37-M166 HydrophobicContact CE1-CB 3.89Å; F37-M166 HydrophobicContact CE1-CE 4.15Å; F37-M166 HydrophobicContact CZ-CB 4.49Å; F37-M166 HydrophobicContact CZ-CE 3.76Å
38K88.4Confident67.9Low112 Ų11267.4 Ų67.449%0.48737%0.373SS..EExtended strand (participates in β ladder)trans-95.6130.1176.8-175.1180177-176.80109.5Y164 T165 I167K38-Y164 CarbonylContact O-C 3.59Å; K38-Y164 WeakPolarHBondContact O-CA 3.32Å; K38-Y164 WeakPolarHBondContact O-CB 3.13Å; K38-T165 HydrophobicContact CB-CG2 4.34Å; K38-T165 PolarHBondContact N-O 2.95Å; K38-T165 PolarHBondContact O-N 3.41Å; K38-I167 HydrophobicContact CB-CD1 3.9Å; K38-I167 HydrophobicContact CB-CG1 3.85Å
39Y84.2Confident67.9Low22 Ų2268.5 Ų68.59%0.08637%0.373CS..EExtended strand (participates in β ladder)trans-61.2134.9173.8177.6-98.5000111.2P15 Q17 G41 S42 V56 T58 D162 Y164P15-Y39 HydrophobicContact CB-CD2 3.86Å; P15-Y39 HydrophobicContact CB-CE2 3.74Å; P15-Y39 HydrophobicContact CG-CD2 4.18Å; P15-Y39 HydrophobicContact CG-CE2 3.64Å; Q17-Y39 WeakPolarHBondContact O-CB 3.39Å; Q17-Y39 PolarHBondContact O-N 2.85Å; Y39-G41 VanDerWaalsContact CE2-O 3.25Å; Y39-G41 WeakPolarHBondContact CE2-O 3.39Å; Y39-G41 VanDerWaalsContact OH-CA 3.25Å; Y39-G41 WeakPolarHBondContact OH-CA 3.48Å; Y39-S42 WeakPolarHBondContact CE2-OG 3.42Å; Y39-S42 PolarHBondContact OH-N 3Å; Y39-S42 PolarHBondContact OH-OG 2.79Å; Y39-V56 WeakPolarHBondContact OH-CG2 3.31Å; Y39-T58 HydrophobicContact CD1-CG2 3.38Å; Y39-T58 HydrophobicContact CE1-CG2 3.37Å; Y39-T58 HydrophobicContact CG-CG2 4.16Å; Y39-D162 HydrophobicContact CD2-CB 4.4Å; Y39-D162 HydrophobicContact CE2-CB 4.03Å; Y39-Y164 VanDerWaalsContact CA-CD1 3.5Å; Y39-Y164 HydrophobicContact CD2-CD1 4.5Å; Y39-Y164 HydrophobicContact CD2-CE1 4.12Å; Y39-Y164 HydrophobicContact CD2-CE2 4.24Å; Y39-Y164 AromaticContact CD2-CZ 3.94Å; Y39-Y164 HydrophobicContact CG-CE1 4.43Å
40I85.1Confident67.8Low57 Ų5767 Ų6729%0.29237%0.372SS..EExtended strand (participates in β ladder)trans-118.5-21.1178.462.3169.6000113.4F4 I163 T165F4-I40 HydrophobicContact CD1-CD1 4.23Å; F4-I40 HydrophobicContact CE1-CD1 4.08Å; I40-I163 HydrophobicContact CD1-CB 4.31Å; I40-I163 HydrophobicContact CD1-CG2 3.67Å; I40-I163 HydrophobicContact CG1-CB 3.93Å; I40-I163 HydrophobicContact CG1-CG2 3.79Å; I40-I163 VanDerWaalsContact CG1-O 3.28Å; I40-I163 WeakPolarHBondContact CG1-O 3.47Å; I40-I163 PolarHBondContact N-O 3.38Å; I40-T165 HydrophobicContact CG2-CG2 3.64Å
41G84.4Confident67.9Low0 Ų062.2 Ų62.20%034%0.341CS..EExtended strand (participates in β ladder)trans155.6-176.6176.600000111.7Y39 I53 I163Y39-G41 VanDerWaalsContact CE2-O 3.25Å; Y39-G41 WeakPolarHBondContact CE2-O 3.39Å; Y39-G41 VanDerWaalsContact OH-CA 3.25Å; Y39-G41 WeakPolarHBondContact OH-CA 3.48Å; G41-I53 VanDerWaalsContact CA-CG2 3.45Å; G41-I163 PolarHBondContact O-N 2.99Å
42S82.8Confident68.1Low1 Ų163.8 Ų63.81%0.00734%0.344CS..EExtended strand (participates in β ladder)trans-131.4153.6-178.4-540000111.8Y39 D54 Y161 D162Y39-S42 WeakPolarHBondContact CE2-OG 3.42Å; Y39-S42 PolarHBondContact OH-N 3Å; Y39-S42 PolarHBondContact OH-OG 2.79Å; S42-D54 PolarHBondContact N-O 2.76Å; S42-D54 PolarHBondContact O-N 2.76Å; S42-Y161 CarbonylContact C-O 3.45Å; S42-Y161 WeakPolarHBondContact CA-O 3.39Å; S42-D162 WeakPolarHBondContact CB-OD1 3.44Å; S42-D162 PolarHBondContact OG-OD1 3.41Å
43Q79.1Confident68.9Low30 Ų3059 Ų5914%0.1432%0.318CS..EExtended strand (participates in β ladder)trans-121.3141.7176.1-71.3178.1-15.100110I53 M160 Y161 I163Q43-I53 HydrophobicContact CG-CG1 4.09Å; Q43-M160 CarbonylContact O-C 3.58Å; Q43-M160 WeakPolarHBondContact O-CA 3.25Å; Q43-Y161 PolarHBondContact N-O 2.83Å; Q43-Y161 PolarHBondContact O-N 3.36Å; Q43-I163 HydrophobicContact CG-CD1 3.84Å
44T72.9Confident69.1Low60 Ų6056.7 Ų56.737%0.36831%0.31SS..EExtended strand (participates in β ladder)trans-94.1149.8169.867.30000109.5N46 M160T44-N46 PolarHBondContact O-N 2.89Å; T44-M160 HydrophobicContact CG2-CE 4Å; T44-M160 HydrophobicContact CG2-CG 4.35Å
45S63.3Low69.3Low58 Ų5863.4 Ų63.441%0.40633%0.334SS..THydrogen-bonded Turntrans-69.8-20.3177.755.70000113.8
46N54.1Low69.3Low80 Ų8065.2 Ų65.243%0.42835%0.346SS..THydrogen-bonded Turntrans-111.31.8-164.3-66.92.3000114.5T44 S48 Q156T44-N46 PolarHBondContact O-N 2.89Å; N46-S48 PolarHBondContact O-N 2.74Å; N46-Q156 PolarHBondContact ND2-O 3.15Å; N46-Q156 PolarHBondContact OD1-O 2.84Å
47S45.9Very low69.1Low34 Ų3466.7 Ų66.724%0.23836%0.362CS..  trans-73123.8174.960.50000109.1L49 I50S47-L49 CarbonylContact O-C 3.39Å; S47-L49 PolarHBondContact O-N 2.05Å; S47-L49 PolarHBondContact OG-O 2.8Å; S47-L49 VanDerWaalsContact OG-O 3.07Å; S47-I50 VanDerWaalsContact O-CG1 3.26Å; S47-I50 WeakPolarHBondContact O-CG1 3.17Å; S47-I50 PolarHBondContact O-N 3Å; S47-I50 VanDerWaalsContact O-N 3.09Å
48S43.7Very low68.9Low126 Ų12668.8 Ų68.888%0.88138%0.375SS*.SBendtrans-52.7-18.7163.551.30000112.5N46 I50N46-S48 PolarHBondContact O-N 2.74Å; S48-I50 PolarHBondContact O-N 2.87Å
49L48.1Very low68.6Low114 Ų11464.9 Ų64.960%0.59736%0.362SS*.SBendtrans-8356.9164.8-64.1161000111.2S47 G51 K52S47-L49 CarbonylContact O-C 3.39Å; S47-L49 PolarHBondContact O-N 2.05Å; S47-L49 PolarHBondContact OG-O 2.8Å; S47-L49 VanDerWaalsContact OG-O 3.07Å; L49-G51 VanDerWaalsContact C-N 3.31Å; L49-G51 PolarHBondContact O-N 3Å; L49-K52 HydrophobicContact CB-CB 4.25Å; L49-K52 HydrophobicContact CD1-CD 4.38Å; L49-K52 PolarHBondContact O-N 2.79Å; L49-K52 VanDerWaalsContact O-N 3.13Å
50I49.2Very low68.4Low153 Ų15372 Ų7279%0.78540%0.396SS*.THydrogen-bonded Turntrans-59.496.4170.8-59.8170.8000106.7S47 S48S47-I50 VanDerWaalsContact O-CG1 3.26Å; S47-I50 WeakPolarHBondContact O-CG1 3.17Å; S47-I50 PolarHBondContact O-N 3Å; S47-I50 VanDerWaalsContact O-N 3.09Å; S48-I50 PolarHBondContact O-N 2.87Å
51G52.3Low68.2Low12 Ų1274.5 Ų74.512%0.12440%0.404CS..THydrogen-bonded Turntrans146.6-24.8-174.400000114.3L49 I53L49-G51 VanDerWaalsContact C-N 3.31Å; L49-G51 PolarHBondContact O-N 3Å; G51-I53 PolarHBondContact O-N 2.77Å
52K59.2Low68.1Low112 Ų11278.2 Ų78.249%0.48742%0.424SS..  trans-76.5119.5-179-160.6176.2-177.6-1160111.5L49 D54L49-K52 HydrophobicContact CB-CB 4.25Å; L49-K52 HydrophobicContact CD1-CD 4.38Å; L49-K52 PolarHBondContact O-N 2.79Å; L49-K52 VanDerWaalsContact O-N 3.13Å; K52-D54 WeakPolarHBondContact CE-OD1 3.32Å; K52-D54 IonicContact NZ-OD1 3.77Å; K52-D54 PolarHBondContact NZ-OD1 2.95Å; K52-D54 IonicContact NZ-OD2 3.07Å
53I70.4Confident68.1Low45 Ų4578.4 Ų78.423%0.23143%0.425CS..  trans-94.8111171.9-62177.4000107.9G41 Q43 G51 I163G41-I53 VanDerWaalsContact CA-CG2 3.45Å; Q43-I53 HydrophobicContact CG-CG1 4.09Å; G51-I53 PolarHBondContact O-N 2.77Å; I53-I163 HydrophobicContact CD1-CD1 4.06Å; I53-I163 HydrophobicContact CG1-CD1 4.2Å
54D68.4Low68.4Low70 Ų7082.2 Ų82.237%0.37444%0.441SS..BIsolated β-bridgetrans-96.7137.1177.2-71.7-41.9000110.3S42 K52 V56S42-D54 PolarHBondContact N-O 2.76Å; S42-D54 PolarHBondContact O-N 2.76Å; K52-D54 WeakPolarHBondContact CE-OD1 3.32Å; K52-D54 IonicContact NZ-OD1 3.77Å; K52-D54 PolarHBondContact NZ-OD1 2.95Å; K52-D54 IonicContact NZ-OD2 3.07Å; D54-V56 PolarHBondContact O-N 2.78Å
55K75Confident68.9Low177 Ų17779.5 Ų79.577%0.7742%0.424SS*.PPolyproline II helixtrans-77.5117.8168-78.8-175.3178.3176.80108.8
56V77.9Confident69.6Low45 Ų4581.1 Ų81.127%0.27343%0.427SS..PPolyproline II helixtrans-101.6172.6170.7-63.50000111.5P15 Y39 D54 T58 M160P15-V56 HydrophobicContact CG-CG2 3.89Å; Y39-V56 WeakPolarHBondContact OH-CG2 3.31Å; D54-V56 PolarHBondContact O-N 2.78Å; V56-T58 PolarHBondContact O-N 3.29Å; V56-M160 HydrophobicContact CG1-CE 3.78Å; V56-M160 HydrophobicContact CG1-SD 4.15Å
57C81.5Confident70.5Confident93 Ų9377.5 Ų77.563%0.62841%0.408SS*.PPolyproline II helixtrans-52.2128.6171.2179.50000109.9P15P15-C57 WeakPolarHBondContact CD-O 3.28Å
58T80.9Confident71.5Confident43 Ų4380.5 Ų80.526%0.26442%0.422SS..  trans-115.7143177.561.70000110.4P15 Q17 Y39 V56P15-T58 HydrophobicContact CG-CG2 4.31Å; P15-T58 CarbonylContact O-C 3.49Å; P15-T58 WeakPolarHBondContact O-CA 3.25Å; Q17-T58 HydrophobicContact CG-CG2 4.4Å; Q17-T58 WeakPolarHBondContact CG-OG1 3.4Å; Q17-T58 PolarHBondContact NE2-OG1 2.76Å; Q17-T58 VanDerWaalsContact NE2-OG1 3.16Å; Y39-T58 HydrophobicContact CD1-CG2 3.38Å; Y39-T58 HydrophobicContact CE1-CG2 3.37Å; Y39-T58 HydrophobicContact CG-CG2 4.16Å; V56-T58 PolarHBondContact O-N 3.29Å
59S82.1Confident72.5Confident31 Ų3181.5 Ų81.522%0.21742%0.423CS..EExtended strand (participates in β ladder)trans-81.4135.2168.4-1790000110.8P15 Q17 K61P15-S59 PolarHBondContact O-N 3.13Å; Q17-S59 WeakPolarHBondContact CG-O 3.37Å; Q17-S59 PolarHBondContact N-O 3.29Å; S59-K61 PolarHBondContact O-N 2.65Å; S59-K61 VanDerWaalsContact O-N 3.15Å; S59-K61 VanDerWaalsContact OG-CB 3.3Å; S59-K61 WeakPolarHBondContact OG-CB 3.47Å; S59-K61 VanDerWaalsContact OG-CG 3.28Å; S59-K61 WeakPolarHBondContact OG-CG 3.25Å; S59-K61 PolarHBondContact OG-N 3.43Å
60E81Confident73.3Confident171 Ų17180 Ų8080%0.79942%0.422SS*.EExtended strand (participates in β ladder)trans-67.7-6.6171.1-63.4-170.1166.400113
61K80.4Confident74.3Confident109 Ų10975.1 Ų75.147%0.47440%0.398SS..EExtended strand (participates in β ladder)trans-74.1148-177.9-58.6176.1-179.6-177.80110.9S16 S59 E77S16-K61 WeakPolarHBondContact CB-O 3.45Å; S16-K61 PolarHBondContact OG-O 3.24Å; S59-K61 PolarHBondContact O-N 2.65Å; S59-K61 VanDerWaalsContact O-N 3.15Å; S59-K61 VanDerWaalsContact OG-CB 3.3Å; S59-K61 WeakPolarHBondContact OG-CB 3.47Å; S59-K61 VanDerWaalsContact OG-CG 3.28Å; S59-K61 WeakPolarHBondContact OG-CG 3.25Å; S59-K61 PolarHBondContact OG-N 3.43Å; K61-E77 WeakPolarHBondContact CD-OE2 3.39Å; K61-E77 VanDerWaalsContact CE-OE2 3.23Å; K61-E77 WeakPolarHBondContact CE-OE2 3.4Å; K61-E77 IonicContact NZ-OE2 2.62Å; K61-E77 PolarHBondContact NZ-OE2 3.01Å
62L81.2Confident75.4Confident78 Ų7874.6 Ų74.641%0.40839%0.392SS..EExtended strand (participates in β ladder)trans-85.1129.3176.8-170.898.5000110.2I18 E20 K64I18-L62 HydrophobicContact CB-CD1 3.96Å; I18-L62 HydrophobicContact CG2-CD1 3.61Å; E20-L62 HydrophobicContact CB-CD1 4.45Å; E20-L62 HydrophobicContact CB-CD2 4.11Å; E20-L62 HydrophobicContact CB-CG 4.48Å; E20-L62 WeakPolarHBondContact OE2-CD2 3.47Å; L62-K64 HydrophobicContact CD2-CG 4.1Å
63C84.3Confident76.3Confident5 Ų570.9 Ų70.93%0.03438%0.379CS..EExtended strand (participates in β ladder)trans-91.8143.7167.81160000110S16 I18 C19 E20S16-C63 WeakPolarHBondContact OG-CB 3.32Å; I18-C63 PolarHBondContact O-N 2.87Å; C19-C63 CarbonylContact C-O 3.52Å; C19-C63 VanDerWaalsContact CA-O 3.32Å; C19-C63 WeakPolarHBondContact CA-O 3.46Å; C19-C63 HydrophobicContact CB-CB 4.24Å; C19-C63 WeakPolarHBondContact CB-SG 3.28Å; C19-C63 WeakPolarHBondContact SG-CB 3.48Å; C19-C63 CovalentContact SG-SG 2.05Å; C19-C63 PolarHBondContact SG-SG 3.35Å; E20-C63 PolarHBondContact N-O 3.44Å
64K85.3Confident76.8Confident110 Ų11069.9 Ų69.948%0.47837%0.374SS..EExtended strand (participates in β ladder)trans-113.3137.7171.5-72.7-175.2178.2-178.80110.6E20 L62 V75E20-K64 HydrophobicContact CB-CG 4.46Å; E20-K64 CarbonylContact O-C 3.52Å; E20-K64 WeakPolarHBondContact O-CA 3.29Å; E20-K64 WeakPolarHBondContact OE2-CE 3.16Å; L62-K64 HydrophobicContact CD2-CG 4.1Å; K64-V75 HydrophobicContact CB-CB 4.3Å; K64-V75 PolarHBondContact N-O 2.88Å; K64-V75 PolarHBondContact O-N 2.97Å
65I82Confident77.4Confident3 Ų368.6 Ų68.62%0.01537%0.369CS..EExtended strand (participates in β ladder)trans-119.5116.2-179.7-56172.6000108.1L5 I7 C19 E20 A21 L24 T73 V74 L129L5-I65 HydrophobicContact CD1-CD1 4.28Å; L5-I65 HydrophobicContact CD2-CD1 3.37Å; L5-I65 HydrophobicContact CG-CD1 4.42Å; I7-I65 HydrophobicContact CD1-CD1 4.19Å; C19-I65 HydrophobicContact CB-CD1 3.93Å; E20-I65 PolarHBondContact O-N 2.9Å; A21-I65 WeakPolarHBondContact CA-O 3.44Å; A21-I65 HydrophobicContact CB-CB 4.03Å; L24-I65 HydrophobicContact CD1-CG2 4.41Å; I65-T73 WeakPolarHBondContact CA-O 3.31Å; I65-V74 HydrophobicContact CG1-CG2 4.46Å; I65-L129 HydrophobicContact CD1-CD1 3.95Å; I65-L129 HydrophobicContact CG1-CD1 4.44Å; I65-L129 HydrophobicContact CG2-CD1 3.79Å
66I79.6Confident77.3Confident92 Ų9261.5 Ų61.547%0.47235%0.346SS..EExtended strand (participates in β ladder)trans-100.6112.7174.1-55.3175.1000106.5A72 T73 V75I66-A72 CarbonylContact O-C 3.59Å; I66-A72 VanDerWaalsContact O-CA 3.31Å; I66-A72 WeakPolarHBondContact O-CA 3.11Å; I66-T73 PolarHBondContact N-O 2.91Å; I66-T73 PolarHBondContact O-N 2.85Å; I66-V75 HydrophobicContact CD1-CG2 3.89Å; I66-V75 HydrophobicContact CG1-CG2 4.34Å
67C73Confident76.8Confident4 Ų465.8 Ų65.83%0.02736%0.363CS..EExtended strand (participates in β ladder)trans-107.6135.7178.8-81.70000111.6N23 L24 I85N23-C67 WeakPolarHBondContact CB-O 3.49Å; L24-C67 HydrophobicContact CD2-CB 4.43Å; L24-C67 WeakPolarHBondContact CD2-SG 3.16Å; L24-C67 HydrophobicContact CG-CB 4.38Å; C67-I85 HydrophobicContact CB-CD1 4.08Å; C67-I85 VanDerWaalsContact SG-CD1 3.58Å
68N66.6Low76.1Confident97 Ų9768.6 Ų68.652%0.51937%0.372SS..  trans-104.5-173.2161.9-70.9-25.2000109.2S70 D71N68-S70 VanDerWaalsContact C-N 3.31Å; N68-S70 PolarHBondContact O-N 3.18Å; N68-D71 WeakPolarHBondContact CB-O 3.21Å; N68-D71 WeakPolarHBondContact CB-OD1 3.42Å; N68-D71 PolarHBondContact N-O 2.9Å; N68-D71 PolarHBondContact ND2-OD2 2.8Å
69T63.4Low75.7Confident148 Ų14871.5 Ų71.591%0.90838%0.383SS*.SBendtrans-65.2-29.9-177.634.80000114.4
70S66.4Low75.6Confident83 Ų8374.5 Ų74.558%0.5840%0.4SS*.SBendtrans-127.2-16.4-172.738.40000113.9N68N68-S70 VanDerWaalsContact C-N 3.31Å; N68-S70 PolarHBondContact O-N 3.18Å
71D69.7Low75.6Confident50 Ų5068.5 Ų68.527%0.26738%0.375SS..EExtended strand (participates in β ladder)trans-140145.3-16452.6-55.1000109.9N68 I85N68-D71 WeakPolarHBondContact CB-O 3.21Å; N68-D71 WeakPolarHBondContact CB-OD1 3.42Å; N68-D71 PolarHBondContact N-O 2.9Å; N68-D71 PolarHBondContact ND2-OD2 2.8Å; D71-I85 VanDerWaalsContact C-CD1 3.42Å; D71-I85 VanDerWaalsContact O-CD1 3.27Å; D71-I85 WeakPolarHBondContact O-CD1 3.3Å
72A76.2Confident75.7Confident1 Ų169.7 Ų69.71%0.00838%0.38CS..EExtended strand (participates in β ladder)trans-125.4156.3175.800000110.1I66 C83 I85 L129I66-A72 CarbonylContact O-C 3.59Å; I66-A72 VanDerWaalsContact O-CA 3.31Å; I66-A72 WeakPolarHBondContact O-CA 3.11Å; A72-C83 HydrophobicContact CB-CB 4.19Å; A72-C83 PolarHBondContact N-O 2.9Å; A72-C83 PolarHBondContact O-N 3.44Å; A72-I85 HydrophobicContact CB-CD1 3.73Å; A72-I85 HydrophobicContact CB-CG1 3.56Å; A72-L129 HydrophobicContact CB-CD1 4.38Å; A72-L129 HydrophobicContact CB-CD2 3.62Å
73T78Confident75.6Confident33 Ų3366 Ų6620%0.20236%0.361CS..EExtended strand (participates in β ladder)trans-127.6119.8167.9-620000108.4I65 I66 V75 T80 V81I65-T73 WeakPolarHBondContact CA-O 3.31Å; I66-T73 PolarHBondContact N-O 2.91Å; I66-T73 PolarHBondContact O-N 2.85Å; T73-V75 HydrophobicContact CG2-CG2 4Å; T73-T80 HydrophobicContact CG2-CG2 3.12Å; T73-V81 CarbonylContact C-O 3.55Å; T73-V81 WeakPolarHBondContact CA-O 3.37Å
74V80.5Confident75.2Confident24 Ų2471.7 Ų71.715%0.14539%0.387CS..EExtended strand (participates in β ladder)trans-88.7109.4171-177.20000107.4I65 T80 V81 L129I65-V74 HydrophobicContact CG1-CG2 4.46Å; V74-T80 WeakPolarHBondContact O-CA 2.98Å; V74-V81 PolarHBondContact N-O 2.79Å; V74-V81 PolarHBondContact O-N 3.1Å; V74-L129 HydrophobicContact CG2-CD1 3.99Å
75V80.4Confident74.5Confident44 Ų4468.2 Ų68.227%0.26737%0.373SS..EExtended strand (participates in β ladder)trans-94.8103.4176.8-173.70000107.7K64 I66 T73 T80K64-V75 HydrophobicContact CB-CB 4.3Å; K64-V75 PolarHBondContact N-O 2.88Å; K64-V75 PolarHBondContact O-N 2.97Å; I66-V75 HydrophobicContact CD1-CG2 3.89Å; I66-V75 HydrophobicContact CG1-CG2 4.34Å; T73-V75 HydrophobicContact CG2-CG2 4Å; V75-T80 HydrophobicContact CG2-CG2 4.14Å
76G72.4Confident74.1Confident28 Ų2872.8 Ų72.829%0.28939%0.393SS..  trans-90.2-177.9165.600000111.2Q79G76-Q79 CarbonylContact C-O 3.59Å; G76-Q79 WeakPolarHBondContact CA-O 3.26Å; G76-Q79 PolarHBondContact N-O 2.74Å
77E68.2Low73.7Confident135 Ų13571.4 Ų71.463%0.63139%0.389SS*.SBendtrans-68.3-41.4-179.8-167.4-177.9-150.900112.6K61K61-E77 WeakPolarHBondContact CD-OE2 3.39Å; K61-E77 VanDerWaalsContact CE-OE2 3.23Å; K61-E77 WeakPolarHBondContact CE-OE2 3.4Å; K61-E77 IonicContact NZ-OE2 2.62Å; K61-E77 PolarHBondContact NZ-OE2 3.01Å
78N66.5Low73.4Confident151 Ų15172.4 Ų72.481%0.80739%0.394SS*.SBendtrans-108-13.8-173.4-62.7-22.8000113.5
79Q72.2Confident73.3Confident105 Ų10572.7 Ų72.749%0.49140%0.395SS..  trans-146.9147.3-173.565.4-1754.600111.2D13 G76 V81D13-Q79 PolarHBondContact OD2-NE2 3.29Å; G76-Q79 CarbonylContact C-O 3.59Å; G76-Q79 WeakPolarHBondContact CA-O 3.26Å; G76-Q79 PolarHBondContact N-O 2.74Å; Q79-V81 HydrophobicContact CG-CG2 4.19Å
80T80Confident72.9Confident94 Ų9467 Ų6758%0.57736%0.359SS*.EExtended strand (participates in β ladder)trans-118.7120.3172.4-610000107.1T73 V74 V75T73-T80 HydrophobicContact CG2-CG2 3.12Å; V74-T80 WeakPolarHBondContact O-CA 2.98Å; V75-T80 HydrophobicContact CG2-CG2 4.14Å
81V81.4Confident71.9Confident44 Ų4471.4 Ų71.427%0.26737%0.368SS..EExtended strand (participates in β ladder)trans-115.2123.3-174.5-176.70000108.6T73 V74 Q79 P131T73-V81 CarbonylContact C-O 3.55Å; T73-V81 WeakPolarHBondContact CA-O 3.37Å; V74-V81 PolarHBondContact N-O 2.79Å; V74-V81 PolarHBondContact O-N 3.1Å; Q79-V81 HydrophobicContact CG-CG2 4.19Å; V81-P131 HydrophobicContact CG1-CB 3.77Å; V81-P131 HydrophobicContact CG1-CG 4.11Å
82K82.7Confident70.8Confident134 Ų13477.5 Ų77.558%0.58339%0.387SS*.EExtended strand (participates in β ladder)trans-76.6137.7170.1-69.5-171.5176.7-174.20109.9P131 E132K82-P131 CarbonylContact O-C 3.52Å; K82-P131 WeakPolarHBondContact O-CA 3.21Å; K82-E132 HydrophobicContact CB-CB 4.39Å; K82-E132 HydrophobicContact CB-CG 4.12Å; K82-E132 VanDerWaalsContact CB-OE2 3.27Å; K82-E132 WeakPolarHBondContact CB-OE2 3.46Å; K82-E132 VanDerWaalsContact CD-OE2 3.31Å; K82-E132 WeakPolarHBondContact CD-OE2 3.41Å; K82-E132 PolarHBondContact O-N 3.26Å
83C78.2Confident69.1Low2 Ų281.6 Ų81.61%0.01441%0.414CS..EExtended strand (participates in β ladder)trans-133.7143.4-176.9-60.80000111A72 L129 T130A72-C83 HydrophobicContact CB-CB 4.19Å; A72-C83 PolarHBondContact N-O 2.9Å; A72-C83 PolarHBondContact O-N 3.44Å; C83-L129 HydrophobicContact CB-CB 4.16Å; C83-T130 CarbonylContact C-O 3.57Å; C83-T130 WeakPolarHBondContact CA-O 3.48Å; C83-T130 WeakPolarHBondContact CB-O 3.21Å
84Q77.3Confident67Low124 Ų12485 Ų8558%0.57945%0.445SS*.EExtended strand (participates in β ladder)trans-75.5143.6162.7-64-177.3-11.700109.9L129 T130 E132Q84-L129 WeakPolarHBondContact O-CA 3.33Å; Q84-T130 PolarHBondContact N-O 2.81Å; Q84-T130 PolarHBondContact O-N 2.85Å; Q84-E132 HydrophobicContact CG-CG 4.11Å
85I71.1Confident64.8Low37 Ų3790.5 Ų90.519%0.1947%0.472CS..EExtended strand (participates in β ladder)trans-105125176.3-53.7179.2000109.5C67 D71 A72 V87 I127 E128 L129C67-I85 HydrophobicContact CB-CD1 4.08Å; C67-I85 VanDerWaalsContact SG-CD1 3.58Å; D71-I85 VanDerWaalsContact C-CD1 3.42Å; D71-I85 VanDerWaalsContact O-CD1 3.27Å; D71-I85 WeakPolarHBondContact O-CD1 3.3Å; A72-I85 HydrophobicContact CB-CD1 3.73Å; A72-I85 HydrophobicContact CB-CG1 3.56Å; I85-V87 HydrophobicContact CG2-CG2 3.86Å; I85-I127 HydrophobicContact CG2-CG2 3.76Å; I85-E128 WeakPolarHBondContact CA-O 3.1Å; I85-L129 HydrophobicContact CB-CD2 4.39Å; I85-L129 HydrophobicContact CG1-CD2 3.78Å; I85-L129 HydrophobicContact CG2-CD2 4.35Å
86K72.8Confident63Low98 Ų9890.3 Ų90.343%0.42647%0.471SS..EExtended strand (participates in β ladder)trans-114126.6164.4-170.8-172.8-176.8-166.60109.2N88 E128 D206K86-N88 VanDerWaalsContact CE-OD1 3.24Å; K86-N88 WeakPolarHBondContact CE-OD1 3.29Å; K86-E128 HydrophobicContact CB-CB 4.25Å; K86-E128 PolarHBondContact N-O 2.91Å; K86-E128 PolarHBondContact O-N 2.99Å; K86-D206 IonicContact NZ-OD2 2.93Å; K86-D206 PolarHBondContact NZ-OD2 3.29Å
87V70.9Confident61.3Low63 Ų6395.1 Ų95.138%0.38250%0.495SS..EExtended strand (participates in β ladder)trans-110.8106.5178.7177.30000109.3I85 K125 I127I85-V87 HydrophobicContact CG2-CG2 3.86Å; V87-K125 HydrophobicContact CG1-CD 4.19Å; V87-K125 HydrophobicContact CG1-CG 4.08Å; V87-I127 HydrophobicContact CG2-CG2 4.33Å
88N65.7Low59.9Low26 Ų2690.4 Ų90.414%0.13948%0.483CS..EExtended strand (participates in β ladder)trans-98.9124.1177.2-72.7-12.4000109.8K86 K125 I126 D206K86-N88 VanDerWaalsContact CE-OD1 3.24Å; K86-N88 WeakPolarHBondContact CE-OD1 3.29Å; N88-K125 WeakPolarHBondContact O-CA 3.41Å; N88-I126 PolarHBondContact N-O 2.94Å; N88-I126 PolarHBondContact O-N 3.18Å; N88-D206 PolarHBondContact ND2-OD1 2.85Å; N88-D206 VanDerWaalsContact ND2-OD1 3.14Å; N88-D206 PolarHBondContact ND2-OD2 2.99Å
89N64.6Low58.8Low102 Ų10287.9 Ų87.955%0.54547%0.473SS..EExtended strand (participates in β ladder)trans-101.6100.8169.6-62-70000107.8K91N89-K91 PolarHBondContact O-N 3.32Å
90L56.3Low57.2Low30 Ų3085.4 Ų85.416%0.15746%0.461CS..EExtended strand (participates in β ladder)trans-85.5110.2178.1-69.2160.7000108F124 I126 I204L90-F124 HydrophobicContact CB-CD2 4.05Å; L90-F124 HydrophobicContact CB-CE2 3.71Å; L90-F124 HydrophobicContact CB-CZ 4.01Å; L90-F124 HydrophobicContact CD1-CD2 3.93Å; L90-F124 HydrophobicContact CD1-CE2 3.33Å; L90-F124 HydrophobicContact CD1-CZ 4.17Å; L90-F124 HydrophobicContact CG-CE2 4.16Å; L90-F124 PolarHBondContact N-O 3.04Å; L90-I126 HydrophobicContact CD1-CD1 3.44Å; L90-I126 VanDerWaalsContact CD1-CD1 3.44Å; L90-I204 HydrophobicContact CD1-CB 4.13Å; L90-I204 HydrophobicContact CD1-CG1 3.84Å; L90-I204 HydrophobicContact CD1-CG2 3.89Å
91K45.1Very low55.4Low175 Ų17584.6 Ų84.676%0.76145%0.453SS*.EExtended strand (participates in β ladder)trans-77149.2164.5-71.5-176.8179.1178.40107.9N89N89-K91 PolarHBondContact O-N 3.32Å
92R46.3Very low53.4Low178 Ų17887.5 Ų87.567%0.67247%0.466SS*.  trans-42.5134.9172.9-160.8-172.1-174.4-179.21.3109.7A94R92-A94 PolarHBondContact O-N 2.56Å
93P39.8Very low51.4Low87 Ų8785.9 Ų85.957%0.56546%0.46SS*.  trans-53.9127.2161.9-17.428.7000107.2I95P93-I95 PolarHBondContact O-N 3.3Å
94A34.4Very low49.5Very low105 Ų10591 Ų9187%0.86849%0.487SS*.SBendtrans-65.2-6.3-17600000113R92R92-A94 PolarHBondContact O-N 2.56Å
95I35.4Very low47.8Very low138 Ų13892.3 Ų92.371%0.70849%0.491SS*.  trans-140.698.9-171.8-52.4172.3000107.9P93P93-I95 PolarHBondContact O-N 3.3Å
96T41.1Very low46.2Very low40 Ų4096.5 Ų96.525%0.24551%0.513CS..  trans-144.354.6161.642.80000108.9V99 F100T96-V99 HydrophobicContact CG2-CB 4.45Å; T96-V99 HydrophobicContact CG2-CG2 4.42Å; T96-F100 HydrophobicContact CG2-CE2 4.34Å
97T36.6Very low44.3Very low130 Ų13098.5 Ų98.580%0.79853%0.528SS*.THydrogen-bonded Turntrans-67.3124.7150.531.40000107
98G39Very low42.6Very low36 Ų36100.9 Ų100.937%0.37154%0.538SS..THydrogen-bonded Turntrans110.3-53.5179.900000115.5F100 D101G98-F100 PolarHBondContact O-N 2.93Å; G98-D101 WeakPolarHBondContact CA-OD2 3.28Å; G98-D101 PolarHBondContact N-OD2 2.65Å; G98-D101 PolarHBondContact O-N 3.46Å
99V43.1Very low41.1Very low98 Ų98106.6 Ų106.659%0.59457%0.569SS**THydrogen-bonded Turntrans-74.8-27.4-168.2-169.90000113.6T96T96-V99 HydrophobicContact CG2-CB 4.45Å; T96-V99 HydrophobicContact CG2-CG2 4.42Å
100F39.8Very low39.6Very low53 Ų53109.1 Ų109.123%0.23258%0.582CS.*THydrogen-bonded Turntrans-95.5-4.6174.2-70.9-77.3000113.5T96 G98 D102 F103 N104 P120T96-F100 HydrophobicContact CG2-CE2 4.34Å; G98-F100 PolarHBondContact O-N 2.93Å; F100-D102 PolarHBondContact O-N 3.39Å; F100-F103 WeakPolarHBondContact O-CB 3.41Å; F100-F103 PolarHBondContact O-N 2.98Å; F100-N104 PolarHBondContact O-N 3.12Å; F100-P120 HydrophobicContact CD1-CG 4.49Å; F100-P120 HydrophobicContact CE1-CG 4.01Å; F100-P120 HydrophobicContact CZ-CG 4.39Å
101D42.4Very low38.5Very low77 Ų77112.4 Ų112.441%0.41261%0.608SS.*THydrogen-bonded Turntrans-69.4-28.4179.8-68-37.8000111.3G98 N104 K105G98-D101 WeakPolarHBondContact CA-OD2 3.28Å; G98-D101 PolarHBondContact N-OD2 2.65Å; G98-D101 PolarHBondContact O-N 3.46Å; D101-N104 PolarHBondContact O-N 3.32Å; D101-K105 WeakPolarHBondContact O-CG 3.43Å; D101-K105 PolarHBondContact O-N 3.38Å
102D39.6Very low37.9Very low104 Ų104109.4 Ų109.456%0.55661%0.609SS**THydrogen-bonded Turntrans-75.6-26.3175.1-67.5-19.8000112.8F100 N104 K105F100-D102 PolarHBondContact O-N 3.39Å; D102-N104 VanDerWaalsContact C-N 3.27Å; D102-N104 PolarHBondContact O-N 3.23Å; D102-K105 PolarHBondContact O-N 2.78Å; D102-K105 IonicContact OD1-NZ 2.74Å
103F40.3Very low37.4Very low101 Ų101110.1 Ų110.144%0.44362%0.617SS.*THydrogen-bonded Turntrans-67.1-30.4170.8-120.4-82000112.4F100 N199F100-F103 WeakPolarHBondContact O-CB 3.41Å; F100-F103 PolarHBondContact O-N 2.98Å; F103-N199 HydrophobicContact CE2-CB 4.42Å; F103-N199 VanDerWaalsContact CE2-ND2 3.26Å; F103-N199 WeakPolarHBondContact CE2-ND2 3.26Å; F103-N199 WeakPolarHBondContact CE2-OD1 3.39Å; F103-N199 HydrophobicContact CZ-CB 4.31Å; F103-N199 VanDerWaalsContact CZ-CG 3.48Å; F103-N199 WeakPolarHBondContact CZ-ND2 3.21Å
104N38Very low37.2Very low108 Ų108110.7 Ų110.758%0.57862%0.618SS**THydrogen-bonded Turntrans-86.3-7.2176.6-74.9-34.3000113.6F100 D101 D102F100-N104 PolarHBondContact O-N 3.12Å; D101-N104 PolarHBondContact O-N 3.32Å; D102-N104 VanDerWaalsContact C-N 3.27Å; D102-N104 PolarHBondContact O-N 3.23Å
105K41.2Very low37Very low152 Ų152111.1 Ų111.166%0.66162%0.615SS**SBendtrans-96.3-4.5179.1-75.9173.2-172.1168.90114.3D101 D102 N107D101-K105 WeakPolarHBondContact O-CG 3.43Å; D101-K105 PolarHBondContact O-N 3.38Å; D102-K105 PolarHBondContact O-N 2.78Å; D102-K105 IonicContact OD1-NZ 2.74Å; K105-N107 PolarHBondContact O-N 2.84Å; K105-N107 VanDerWaalsContact O-N 3.13Å
106L37.4Very low36.9Very low126 Ų126110.9 Ų110.966%0.6661%0.614SS**SBendtrans-78.798.2173.4-82.4156.4000110.2
107N32.7Very low36.7Very low140 Ų140110.5 Ų110.575%0.74962%0.618SS**  trans77.380.1170.9-58.8-36000117.3K105K105-N107 PolarHBondContact O-N 2.84Å; K105-N107 VanDerWaalsContact O-N 3.13Å
108L36.6Very low36.9Very low112 Ų112109.5 Ų109.559%0.58661%0.614SS**  trans-114.161.3151.8-106.5130.2000110.4N110 V114L108-N110 PolarHBondContact O-N 2.87Å; L108-V114 HydrophobicContact CD2-CG2 4.33Å
109N33.6Very low36.9Very low146 Ų146114.3 Ų114.378%0.78163%0.631SS**  trans-74.9106.3156.9-81.9-17.8000108.3
110N33.3Very low36.7Very low156 Ų156113.4 Ų113.483%0.83463%0.627SS**SBendtrans40.580.1149.2-66-1000117.8L108L108-N110 PolarHBondContact O-N 2.87Å
111S33.5Very low36.9Very low98 Ų98113.6 Ų113.669%0.68563%0.633SS**  trans177.2129.6139.6168.20000109K113S111-K113 PolarHBondContact O-N 3.05Å
112S33.2Very low37Very low112 Ų112118.9 Ų118.978%0.78365%0.653SS**SBendtrans-50.497.1175.858.30000112.7
113K34.1Very low37.3Very low194 Ų194117.5 Ų117.584%0.84365%0.645SS**  trans17785.5154.2-99.9167.8-173.6-176.30104.5S111 S115S111-K113 PolarHBondContact O-N 3.05Å; K113-S115 VanDerWaalsContact C-N 3.31Å; K113-S115 PolarHBondContact O-N 2.85Å
114V35.5Very low38.1Very low99 Ų99114.3 Ų114.360%0.663%0.631SS**  trans-57.1100.7174.9-179.20000106.7L108 I116L108-V114 HydrophobicContact CD2-CG2 4.33Å; V114-I116 VanDerWaalsContact C-N 3.25Å; V114-I116 HydrophobicContact CG1-CG1 4.37Å; V114-I116 PolarHBondContact O-N 2.84Å
115S30.5Very low39.4Very low114 Ų114110.8 Ų110.880%0.79761%0.61SS**  trans-67.795.4167.6178.70000105.3K113 G117K113-S115 VanDerWaalsContact C-N 3.31Å; K113-S115 PolarHBondContact O-N 2.85Å; S115-G117 PolarHBondContact O-N 2.81Å
116I34.6Very low40.7Very low132 Ų132103.7 Ų103.768%0.67758%0.58SS**  trans-62.6105.1169.7-60.2165.7000104.7V114V114-I116 VanDerWaalsContact C-N 3.25Å; V114-I116 HydrophobicContact CG1-CG1 4.37Å; V114-I116 PolarHBondContact O-N 2.84Å
117G35Very low42.6Very low33 Ų3397.8 Ų97.834%0.3455%0.548SS..  trans-53.3152.317200000110S115 N119S115-G117 PolarHBondContact O-N 2.81Å; G117-N119 PolarHBondContact O-N 2.83Å
118P41.2Very low44.9Very low109 Ų10991.8 Ų91.871%0.70852%0.516SS*.  trans-60.1115.4-176.424.9-31.9000109.2
119N38.8Very low46.9Very low137 Ų13786.5 Ų86.573%0.73349%0.488SS*.PPolyproline II helixtrans-50.1129.5173.1-85.5-40.5000109.1G117G117-N119 PolarHBondContact O-N 2.83Å
120P40.1Very low49.1Very low79 Ų7981 Ų8151%0.51346%0.46SS..PPolyproline II helixtrans-58.1143.8177.720.6-29.2000110.1F100 K122F100-P120 HydrophobicContact CD1-CG 4.49Å; F100-P120 HydrophobicContact CE1-CG 4.01Å; F100-P120 HydrophobicContact CZ-CG 4.39Å; P120-K122 PolarHBondContact O-N 3.32Å
121P42.8Very low51.3Low56 Ų5674.5 Ų74.536%0.36443%0.427SS..PPolyproline II helixtrans-58.7129.8-169.318.4-29.1000112.2I123P121-I123 PolarHBondContact O-N 2.92Å
122K44.9Very low53.1Low189 Ų18974.2 Ų74.282%0.82241%0.414SS*.SBendtrans-54.1-27.6-170.6-76.2-179.3175.8178.60116.1P120P120-K122 PolarHBondContact O-N 3.32Å
123I46.7Very low54.3Low75 Ų7576.3 Ų76.339%0.38542%0.416SS..EExtended strand (participates in β ladder)trans-152.3130.5-176.9-50.6175.8000107.1M1 P121M1-I123 HydrophobicContact CE-CB 4.25Å; M1-I123 HydrophobicContact CE-CG2 3.59Å; P121-I123 PolarHBondContact O-N 2.92Å
124F56.9Low55Low34 Ų3469 Ų6915%0.14939%0.388CS..EExtended strand (participates in β ladder)trans-120.6140.417149.2-85.7000110.4S2 F4 L90 I126 Y203 I204S2-F124 WeakPolarHBondContact O-CA 3.23Å; F4-F124 HydrophobicContact CD2-CB 4.37Å; F4-F124 HydrophobicContact CE2-CB 4.23Å; L90-F124 HydrophobicContact CB-CD2 4.05Å; L90-F124 HydrophobicContact CB-CE2 3.71Å; L90-F124 HydrophobicContact CB-CZ 4.01Å; L90-F124 HydrophobicContact CD1-CD2 3.93Å; L90-F124 HydrophobicContact CD1-CE2 3.33Å; L90-F124 HydrophobicContact CD1-CZ 4.17Å; L90-F124 HydrophobicContact CG-CE2 4.16Å; L90-F124 PolarHBondContact N-O 3.04Å; F124-I126 HydrophobicContact CD2-CD1 3.65Å; F124-I126 HydrophobicContact CE2-CD1 4.01Å; F124-Y203 HydrophobicContact CD2-CD1 4.17Å; F124-Y203 HydrophobicContact CD2-CE1 4.38Å; F124-Y203 HydrophobicContact CE2-CD1 4.03Å; F124-Y203 HydrophobicContact CG-CE1 4.36Å; F124-Y203 HydrophobicContact CZ-CD1 4.38Å; F124-I204 HydrophobicContact CE2-CG1 4.27Å
125K65Low55Low34 Ų3470.6 Ų70.615%0.14839%0.393CS..EExtended strand (participates in β ladder)trans-109.1125.2178.7-174.4179-176.3-172.40108M1 S2 I3 F4 V87 N88M1-K125 HydrophobicContact CE-CB 3.76Å; S2-K125 PolarHBondContact O-N 3.24Å; I3-K125 WeakPolarHBondContact CA-O 3.2Å; I3-K125 HydrophobicContact CG1-CB 4.42Å; F4-K125 PolarHBondContact N-O 3.14Å; V87-K125 HydrophobicContact CG1-CD 4.19Å; V87-K125 HydrophobicContact CG1-CG 4.08Å; N88-K125 WeakPolarHBondContact O-CA 3.41Å
126I69.4Low55.3Low3 Ų373.6 Ų73.62%0.01539%0.394CS..EExtended strand (participates in β ladder)trans-107.2128.7170.4-65.9113.1000108.7F4 R6 N88 L90 F124 I204F4-I126 HydrophobicContact CB-CG1 4Å; F4-I126 WeakPolarHBondContact O-CA 3.44Å; R6-I126 HydrophobicContact CB-CG2 3.97Å; N88-I126 PolarHBondContact N-O 2.94Å; N88-I126 PolarHBondContact O-N 3.18Å; L90-I126 HydrophobicContact CD1-CD1 3.44Å; L90-I126 VanDerWaalsContact CD1-CD1 3.44Å; F124-I126 HydrophobicContact CD2-CD1 3.65Å; F124-I126 HydrophobicContact CE2-CD1 4.01Å; I126-I204 HydrophobicContact CB-CD1 4.31Å; I126-I204 HydrophobicContact CD1-CD1 3.18Å; I126-I204 HydrophobicContact CD1-CG1 3.28Å; I126-I204 HydrophobicContact CG1-CD1 3.45Å; I126-I204 VanDerWaalsContact CG1-CD1 3.45Å; I126-I204 HydrophobicContact CG1-CG1 4.13Å; I126-I204 HydrophobicContact CG2-CD1 4.26Å
127I77.2Confident55.1Low1 Ų171 Ų711%0.00539%0.393CS..EExtended strand (participates in β ladder)trans-104112.2169.8-51172.3000106.2I3 F4 L5 R6 L24 I25 I85 V87 L129I3-I127 HydrophobicContact CG2-CD1 4.18Å; F4-I127 PolarHBondContact O-N 2.93Å; L5-I127 CarbonylContact C-O 3.58Å; L5-I127 WeakPolarHBondContact CA-O 3.49Å; L5-I127 HydrophobicContact CD1-CB 4.35Å; R6-I127 PolarHBondContact N-O 2.86Å; L24-I127 HydrophobicContact CB-CD1 3.93Å; L24-I127 HydrophobicContact CD2-CB 4.23Å; L24-I127 HydrophobicContact CD2-CD1 3.69Å; L24-I127 HydrophobicContact CD2-CG2 3.54Å; L24-I127 HydrophobicContact CG-CD1 4.32Å; L24-I127 WeakPolarHBondContact O-CD1 3.44Å; I25-I127 HydrophobicContact CG1-CD1 4.4Å; I85-I127 HydrophobicContact CG2-CG2 3.76Å; V87-I127 HydrophobicContact CG2-CG2 4.33Å; I127-L129 HydrophobicContact CG2-CD2 4.31Å
128E80.6Confident55.1Low15 Ų1575.8 Ų75.87%0.0741%0.409CS..EExtended strand (participates in β ladder)trans-98.3129.1178.2173.7167.6-14400110.1R6 I85 K86 Y161R6-E128 HydrophobicContact CB-CB 4.5Å; R6-E128 IonicContact CZ-OE1 3.72Å; R6-E128 VanDerWaalsContact CZ-OE1 3.28Å; R6-E128 IonicContact CZ-OE2 3.05Å; R6-E128 IonicContact NE-OE1 3.89Å; R6-E128 PolarHBondContact NE-OE1 2.81Å; R6-E128 VanDerWaalsContact NE-OE1 3.07Å; R6-E128 IonicContact NE-OE2 3.81Å; R6-E128 IonicContact NH2-OE1 2.86Å; R6-E128 PolarHBondContact NH2-OE1 2.76Å; R6-E128 IonicContact NH2-OE2 3.78Å; R6-E128 PolarHBondContact NH2-OE2 3.12Å; R6-E128 CarbonylContact O-C 3.48Å; R6-E128 VanDerWaalsContact O-CA 3.29Å; R6-E128 WeakPolarHBondContact O-CA 3.4Å; I85-E128 WeakPolarHBondContact CA-O 3.1Å; K86-E128 HydrophobicContact CB-CB 4.25Å; K86-E128 PolarHBondContact N-O 2.91Å; K86-E128 PolarHBondContact O-N 2.99Å; E128-Y161 WeakPolarHBondContact OE1-CE1 3.27Å
129L78.5Confident54.6Low0 Ų074.1 Ų74.10%040%0.4CS..EExtended strand (participates in β ladder)trans-113.1116.4176.1-57.9-173000109.5L5 R6 I7 K8 I65 A72 V74 C83 Q84 I85 I127L5-L129 HydrophobicContact CD1-CD1 3.8Å; L5-L129 HydrophobicContact CD1-CG 3.89Å; R6-L129 PolarHBondContact O-N 2.95Å; I7-L129 HydrophobicContact CG1-CB 4.44Å; I7-L129 HydrophobicContact CG1-CD1 4.32Å; K8-L129 PolarHBondContact N-O 2.92Å; I65-L129 HydrophobicContact CD1-CD1 3.95Å; I65-L129 HydrophobicContact CG1-CD1 4.44Å; I65-L129 HydrophobicContact CG2-CD1 3.79Å; A72-L129 HydrophobicContact CB-CD1 4.38Å; A72-L129 HydrophobicContact CB-CD2 3.62Å; V74-L129 HydrophobicContact CG2-CD1 3.99Å; C83-L129 HydrophobicContact CB-CB 4.16Å; Q84-L129 WeakPolarHBondContact O-CA 3.33Å; I85-L129 HydrophobicContact CB-CD2 4.39Å; I85-L129 HydrophobicContact CG1-CD2 3.78Å; I85-L129 HydrophobicContact CG2-CD2 4.35Å; I127-L129 HydrophobicContact CG2-CD2 4.31Å
130T79.6Confident54.2Low30 Ų3071.3 Ų71.318%0.18439%0.391CS..EExtended strand (participates in β ladder)trans-117.9120.6-179.2-61.10000109.7K8 C83 Q84 E132K8-T130 HydrophobicContact CD-CG2 3.96Å; C83-T130 CarbonylContact C-O 3.57Å; C83-T130 WeakPolarHBondContact CA-O 3.48Å; C83-T130 WeakPolarHBondContact CB-O 3.21Å; Q84-T130 PolarHBondContact N-O 2.81Å; Q84-T130 PolarHBondContact O-N 2.85Å; T130-E132 PolarHBondContact O-N 3.41Å
131P79.2Confident53.8Low21 Ų2172.5 Ų72.514%0.13640%0.397CS..EExtended strand (participates in β ladder)trans-52.5135.5177.4-26.934.9000112.8K8 V81 K82 L133 T134K8-P131 VanDerWaalsContact O-CD 3.28Å; K8-P131 WeakPolarHBondContact O-CD 2.97Å; K8-P131 WeakPolarHBondContact O-CG 3.4Å; V81-P131 HydrophobicContact CG1-CB 3.77Å; V81-P131 HydrophobicContact CG1-CG 4.11Å; K82-P131 CarbonylContact O-C 3.52Å; K82-P131 WeakPolarHBondContact O-CA 3.21Å; P131-L133 PolarHBondContact O-N 2.81Å; P131-L133 VanDerWaalsContact O-N 3.17Å; P131-T134 PolarHBondContact O-N 3.39Å; P131-T134 PolarHBondContact O-OG1 3.33Å
132E71.8Confident53.3Low91 Ų9179.2 Ų79.243%0.42542%0.421SS..THydrogen-bonded Turntrans-64.6-17.6178.8-74.2-178.516900113K82 Q84 T130K82-E132 HydrophobicContact CB-CB 4.39Å; K82-E132 HydrophobicContact CB-CG 4.12Å; K82-E132 VanDerWaalsContact CB-OE2 3.27Å; K82-E132 WeakPolarHBondContact CB-OE2 3.46Å; K82-E132 VanDerWaalsContact CD-OE2 3.31Å; K82-E132 WeakPolarHBondContact CD-OE2 3.41Å; K82-E132 PolarHBondContact O-N 3.26Å; Q84-E132 HydrophobicContact CG-CG 4.11Å; T130-E132 PolarHBondContact O-N 3.41Å
133L58.5Low52.5Low156 Ų15674.8 Ų74.882%0.81741%0.413SS*.THydrogen-bonded Turntrans-107.229.1-178-67171.3000113.6P131 D135P131-L133 PolarHBondContact O-N 2.81Å; P131-L133 VanDerWaalsContact O-N 3.17Å; L133-D135 PolarHBondContact O-N 3.23Å; L133-D135 VanDerWaalsContact O-N 3.15Å
134T48.6Very low51.6Low42 Ų4277 Ų7726%0.25843%0.43SS..  trans-82.658.215648.60000109.8P131 E136 F159P131-T134 PolarHBondContact O-N 3.39Å; P131-T134 PolarHBondContact O-OG1 3.33Å; T134-E136 PolarHBondContact O-N 3.13Å; T134-F159 HydrophobicContact CG2-CD1 4.22Å; T134-F159 HydrophobicContact CG2-CE1 3.47Å; T134-F159 VanDerWaalsContact CG2-CE1 3.47Å; T134-F159 HydrophobicContact CG2-CE2 4.48Å; T134-F159 HydrophobicContact CG2-CZ 3.63Å
135D35.6Very low50.2Low131 Ų13182 Ų8270%0.70146%0.458SS*.  trans-63.4131.2148-82.6-32.4000105.6L133 A137L133-D135 PolarHBondContact O-N 3.23Å; L133-D135 VanDerWaalsContact O-N 3.15Å; D135-A137 PolarHBondContact O-N 2.77Å
136E36.2Very low48.5Very low178 Ų17887 Ų8783%0.83249%0.487SS*.  trans-59.268.5155.8-67.4179155.900108.4T134 I138T134-E136 PolarHBondContact O-N 3.13Å; E136-I138 WeakPolarHBondContact O-CG1 3.37Å; E136-I138 PolarHBondContact O-N 3.27Å
137A30.6Very low46.5Very low78 Ų7893.4 Ų93.465%0.64552%0.521SS*.  trans-73.793150.700000102.9D135 S139D135-A137 PolarHBondContact O-N 2.77Å; A137-S139 PolarHBondContact O-N 3.41Å
138I35.4Very low44.3Very low132 Ų132100.1 Ų100.168%0.67756%0.557SS**  20.355.683-45.7167.6000109.9E136 S140E136-I138 WeakPolarHBondContact O-CG1 3.37Å; E136-I138 PolarHBondContact O-N 3.27Å; I138-S140 PolarHBondContact O-N 3.42Å
139S30.4Very low42.1Very low74 Ų74109.1 Ų109.152%0.51760%0.596SS.*  trans-67.965.3140.4177.70000106.8A137 T141A137-S139 PolarHBondContact O-N 3.41Å; S139-T141 PolarHBondContact O-N 3.05Å
140S30.7Very low40Very low79 Ų79116.8 Ų116.855%0.55264%0.638SS**  trans-65.984142.262.70000104.8I138 K142I138-S140 PolarHBondContact O-N 3.42Å; S140-K142 PolarHBondContact O-N 2.83Å
141T31.3Very low37.7Very low104 Ų104123.3 Ų123.364%0.63867%0.671SS**  trans-48.495.2139.325.50000105.1S139 S143S139-T141 PolarHBondContact O-N 3.05Å; T141-S143 PolarHBondContact O-N 2.79Å
142K31.8Very low35.4Very low197 Ų197125.6 Ų125.686%0.85770%0.698SS**  trans-61.373.1148-92.2-178.6173.5175.70105.3S140 T144S140-K142 PolarHBondContact O-N 2.83Å; K142-T144 VanDerWaalsContact C-N 3.3Å; K142-T144 PolarHBondContact O-N 2.71Å; K142-T144 VanDerWaalsContact O-N 3.11Å
143S27.8Very low33.6Very low95 Ų95129.4 Ų129.466%0.66472%0.722SS**  trans-64.2104155.5-64.50000104.4T141 N145T141-S143 PolarHBondContact O-N 2.79Å; S143-N145 PolarHBondContact O-N 3.07Å
144T27.6Very low32.5Very low121 Ų121131.1 Ų131.174%0.74272%0.723SS**  trans-41132.2154.220000109.3K142K142-T144 VanDerWaalsContact C-N 3.3Å; K142-T144 PolarHBondContact O-N 2.71Å; K142-T144 VanDerWaalsContact O-N 3.11Å
145N28.5Very low32.2Very low139 Ų139135.4 Ų135.474%0.74374%0.739SS**  trans114.1102.2159.7-53.7-21.3000115.7S143S143-N145 PolarHBondContact O-N 3.07Å
146N28.4Very low32.6Very low141 Ų141136 Ų13675%0.75474%0.738SS**  trans50.5118.9134.9-61.3-1.1000120.4
147D29.3Very low33.5Very low137 Ų137131.1 Ų131.173%0.73372%0.723SS**  trans63.3123.3137.6-54.9-31.8000119
148D30.4Very low35.6Very low142 Ų142131.6 Ų131.676%0.75972%0.715SS**  trans63.2103.6160.2-59.4-29.5000116.7
149F33.2Very low37.7Very low203 Ų203128.3 Ų128.389%0.8970%0.696SS**  168123.1115.8-94.6-79.3000111
150D35.7Very low40.2Very low162 Ų162125.1 Ų125.187%0.86667%0.673SS**  trans71.2123.2157-115.2-18.2000121.7
151N31.3Very low42.8Very low167 Ų167123.6 Ų123.689%0.89366%0.655SS**SBendtrans-114.898.4-168.1-166.122.5000105.7
152G30.6Very low45.4Very low68 Ų68118.7 Ų118.770%0.70163%0.626SS**  trans165.5-20.2172.200000121.8
153N33.2Very low48Very low171 Ų171109.9 Ų109.991%0.91459%0.588SS**  trans-108.583.4-175.4-86-10.1000112.8H155N153-H155 PolarHBondContact O-N 2.86Å; N153-H155 VanDerWaalsContact O-N 3.12Å
154K35.1Very low50.9Low193 Ų193105.6 Ų105.684%0.83956%0.557SS**  trans-73.297.6167.9-80.1-178.2175.8178.20110.3Q156K154-Q156 VanDerWaalsContact C-N 3.28Å; K154-Q156 PolarHBondContact O-N 3.41Å
155H42.2Very low53.6Low131 Ų131101.9 Ų101.961%0.60653%0.534SS*.SBendtrans46.414.5141-83-67.3000122.1N153 S157N153-H155 PolarHBondContact O-N 2.86Å; N153-H155 VanDerWaalsContact O-N 3.12Å; H155-S157 VanDerWaalsContact C-N 3.33Å; H155-S157 PolarHBondContact O-N 3.14Å
156Q45.9Very low56.2Low144 Ų14497.1 Ų97.167%0.67351%0.508SS*.THydrogen-bonded Turntrans-83.31.4-170.6-1451631200115.1N46 K154N46-Q156 PolarHBondContact ND2-O 3.15Å; N46-Q156 PolarHBondContact OD1-O 2.84Å; K154-Q156 VanDerWaalsContact C-N 3.28Å; K154-Q156 PolarHBondContact O-N 3.41Å
157S54.8Low58.8Low75 Ų7593 Ų9352%0.52449%0.485SS..THydrogen-bonded Turntrans-113.86.1-164.148.40000117.4H155 F159H155-S157 VanDerWaalsContact C-N 3.33Å; H155-S157 PolarHBondContact O-N 3.14Å; S157-F159 VanDerWaalsContact C-N 3.31Å; S157-F159 PolarHBondContact O-N 3.44Å
158D74.9Confident60.4Low88 Ų8891.9 Ų91.947%0.47148%0.484SS..SBendtrans-8811-171.6-82.3-19.1000115.3P10 N11P10-D158 CarbonylContact C-O 3.59Å; P10-D158 VanDerWaalsContact CA-O 3.31Å; P10-D158 WeakPolarHBondContact CA-O 3.48Å; N11-D158 PolarHBondContact N-O 3.03Å
159F78.7Confident61.3Low63 Ų6388.3 Ų88.328%0.27647%0.467SS..EExtended strand (participates in β ladder)trans-121.8145180-59.1-78000113K8 R9 P10 T134 S157K8-F159 HydrophobicContact CG-CB 4.34Å; R9-F159 CarbonylContact O-C 3.4Å; R9-F159 WeakPolarHBondContact O-CA 3.27Å; P10-F159 HydrophobicContact CB-CE1 4.46Å; P10-F159 HydrophobicContact CG-CE1 4.36Å; T134-F159 HydrophobicContact CG2-CD1 4.22Å; T134-F159 HydrophobicContact CG2-CE1 3.47Å; T134-F159 VanDerWaalsContact CG2-CE1 3.47Å; T134-F159 HydrophobicContact CG2-CE2 4.48Å; T134-F159 HydrophobicContact CG2-CZ 3.63Å; S157-F159 VanDerWaalsContact C-N 3.31Å; S157-F159 PolarHBondContact O-N 3.44Å
160M82.9Confident61.6Low8 Ų885 Ų854%0.03946%0.464CS..EExtended strand (participates in β ladder)trans-120.4151.4169.5-66.9-164.784.500110.2K8 R9 N11 Q43 T44 V56K8-M160 WeakPolarHBondContact CA-O 3.47Å; R9-M160 PolarHBondContact N-O 3.33Å; R9-M160 PolarHBondContact O-N 3.17Å; N11-M160 HydrophobicContact CB-CG 4.26Å; N11-M160 PolarHBondContact OD1-SD 2.76Å; Q43-M160 CarbonylContact O-C 3.58Å; Q43-M160 WeakPolarHBondContact O-CA 3.25Å; T44-M160 HydrophobicContact CG2-CE 4Å; T44-M160 HydrophobicContact CG2-CG 4.35Å; V56-M160 HydrophobicContact CG1-CE 3.78Å; V56-M160 HydrophobicContact CG1-SD 4.15Å
161Y85.6Confident61.5Low46 Ų4685.4 Ų85.418%0.1846%0.458CS..EExtended strand (participates in β ladder)trans-105.8106.1169.5-66.9-82000108.9R6 I7 K8 S42 Q43 E128R6-Y161 HydrophobicContact CG-CD1 3.91Å; R6-Y161 HydrophobicContact CG-CG 4.3Å; I7-Y161 CarbonylContact O-C 3.6Å; I7-Y161 WeakPolarHBondContact O-CA 3.31Å; K8-Y161 HydrophobicContact CB-CD1 3.93Å; K8-Y161 HydrophobicContact CB-CE1 3.71Å; K8-Y161 HydrophobicContact CD-CE1 4.03Å; K8-Y161 HydrophobicContact CG-CD1 4.2Å; K8-Y161 HydrophobicContact CG-CE1 3.72Å; S42-Y161 CarbonylContact C-O 3.45Å; S42-Y161 WeakPolarHBondContact CA-O 3.39Å; Q43-Y161 PolarHBondContact N-O 2.83Å; Q43-Y161 PolarHBondContact O-N 3.36Å; E128-Y161 WeakPolarHBondContact OE1-CE1 3.27Å
162D85.8Confident61.4Low2 Ų284 Ų841%0.01146%0.455CS..EExtended strand (participates in β ladder)trans-79.5128.5175.5-60.5-38.5000109.2R6 I7 R9 P15 Y39 S42 Y164R6-D162 CarbonylContact C-O 3.51Å; R6-D162 VanDerWaalsContact CA-O 3.3Å; R6-D162 WeakPolarHBondContact CA-O 3.34Å; I7-D162 PolarHBondContact N-O 3.22Å; I7-D162 PolarHBondContact O-N 3.09Å; R9-D162 WeakPolarHBondContact CD-OD2 3.31Å; R9-D162 IonicContact NE-OD1 2.71Å; R9-D162 IonicContact NE-OD2 3.28Å; R9-D162 PolarHBondContact NE-OD2 3.07Å; P15-D162 HydrophobicContact CB-CB 4.21Å; P15-D162 WeakPolarHBondContact CB-OD2 3.48Å; Y39-D162 HydrophobicContact CD2-CB 4.4Å; Y39-D162 HydrophobicContact CE2-CB 4.03Å; S42-D162 WeakPolarHBondContact CB-OD1 3.44Å; S42-D162 PolarHBondContact OG-OD1 3.41Å; D162-Y164 HydrophobicContact CB-CD2 4.46Å; D162-Y164 HydrophobicContact CB-CE2 3.59Å
163I86.7Confident61.4Low12 Ų1285.8 Ų85.86%0.06246%0.457CS..EExtended strand (participates in β ladder)trans-108.5132.1-177.1-49.4-179.3000108.9F4 L5 I40 G41 Q43 I53F4-I163 HydrophobicContact CD1-CG2 4.41Å; L5-I163 CarbonylContact O-C 3.59Å; L5-I163 WeakPolarHBondContact O-CA 3.43Å; I40-I163 HydrophobicContact CD1-CB 4.31Å; I40-I163 HydrophobicContact CD1-CG2 3.67Å; I40-I163 HydrophobicContact CG1-CB 3.93Å; I40-I163 HydrophobicContact CG1-CG2 3.79Å; I40-I163 VanDerWaalsContact CG1-O 3.28Å; I40-I163 WeakPolarHBondContact CG1-O 3.47Å; I40-I163 PolarHBondContact N-O 3.38Å; G41-I163 PolarHBondContact O-N 2.99Å; Q43-I163 HydrophobicContact CG-CD1 3.84Å; I53-I163 HydrophobicContact CD1-CD1 4.06Å; I53-I163 HydrophobicContact CG1-CD1 4.2Å
164Y87.7Confident61.1Low4 Ų485 Ų852%0.01645%0.453CS..EExtended strand (participates in β ladder)trans-128147.7176.8-52.6-115.4000110.4F4 L5 I7 P15 S16 C19 F37 K38 Y39 D162F4-Y164 CarbonylContact C-O 3.52Å; F4-Y164 VanDerWaalsContact CA-O 3.25Å; F4-Y164 WeakPolarHBondContact CA-O 3.46Å; L5-Y164 HydrophobicContact CD2-CD2 4.3Å; L5-Y164 HydrophobicContact CD2-CG 4.38Å; L5-Y164 HydrophobicContact CG-CD2 4.47Å; L5-Y164 PolarHBondContact N-O 2.91Å; L5-Y164 PolarHBondContact O-N 3.28Å; I7-Y164 HydrophobicContact CB-CE2 4.46Å; I7-Y164 HydrophobicContact CD1-CD2 4.35Å; I7-Y164 HydrophobicContact CD1-CE2 3.76Å; I7-Y164 HydrophobicContact CG1-CD2 4.39Å; I7-Y164 HydrophobicContact CG1-CE2 4.02Å; P15-Y164 WeakPolarHBondContact CB-OH 3.32Å; S16-Y164 PolarHBondContact N-OH 3.43Å; S16-Y164 WeakPolarHBondContact O-CE1 3.38Å; S16-Y164 PolarHBondContact O-OH 3.47Å; C19-Y164 HydrophobicContact CB-CD1 4.35Å; C19-Y164 HydrophobicContact CB-CE1 4.26Å; F37-Y164 HydrophobicContact CB-CD1 4.38Å; F37-Y164 HydrophobicContact CB-CG 4.38Å; K38-Y164 CarbonylContact O-C 3.59Å; K38-Y164 WeakPolarHBondContact O-CA 3.32Å; K38-Y164 WeakPolarHBondContact O-CB 3.13Å; Y39-Y164 VanDerWaalsContact CA-CD1 3.5Å; Y39-Y164 HydrophobicContact CD2-CD1 4.5Å; Y39-Y164 HydrophobicContact CD2-CE1 4.12Å; Y39-Y164 HydrophobicContact CD2-CE2 4.24Å; Y39-Y164 AromaticContact CD2-CZ 3.94Å; Y39-Y164 HydrophobicContact CG-CE1 4.43Å; D162-Y164 HydrophobicContact CB-CD2 4.46Å; D162-Y164 HydrophobicContact CB-CE2 3.59Å
165T85.3Confident60.8Low43 Ų4381.2 Ų81.226%0.26445%0.451SS..EExtended strand (participates in β ladder)trans-108.2139.2173.7-165.10000110.6F37 K38 I40 I167F37-T165 CarbonylContact C-O 3.47Å; F37-T165 VanDerWaalsContact CA-O 3.28Å; F37-T165 WeakPolarHBondContact CA-O 3.44Å; K38-T165 HydrophobicContact CB-CG2 4.34Å; K38-T165 PolarHBondContact N-O 2.95Å; K38-T165 PolarHBondContact O-N 3.41Å; I40-T165 HydrophobicContact CG2-CG2 3.64Å; T165-I167 PolarHBondContact O-N 2.83Å
166M82.7Confident60Low40 Ų4084.4 Ų84.420%0.19746%0.463CS..EExtended strand (participates in β ladder)trans-62.7130.3175.5175.8177.7-70.400111.4I3 I25 I35 F37I3-M166 HydrophobicContact CB-CB 4.23Å; I3-M166 HydrophobicContact CB-CE 3.83Å; I3-M166 HydrophobicContact CB-SD 4.34Å; I3-M166 HydrophobicContact CD1-CE 3.82Å; I3-M166 HydrophobicContact CD1-SD 4.27Å; I3-M166 HydrophobicContact CG1-CE 4.3Å; I3-M166 HydrophobicContact CG2-CE 3.99Å; I3-M166 WeakPolarHBondContact O-CB 3.24Å; I3-M166 PolarHBondContact O-N 3.46Å; I25-M166 HydrophobicContact CD1-CE 3.27Å; I35-M166 HydrophobicContact CD1-CE 4.02Å; I35-M166 HydrophobicContact CG2-CE 3.32Å; I35-M166 HydrophobicContact CG2-CG 3.74Å; I35-M166 HydrophobicContact CG2-SD 4.01Å; F37-M166 HydrophobicContact CD1-CB 4.14Å; F37-M166 HydrophobicContact CE1-CB 3.89Å; F37-M166 HydrophobicContact CE1-CE 4.15Å; F37-M166 HydrophobicContact CZ-CB 4.49Å; F37-M166 HydrophobicContact CZ-CE 3.76Å
167I82.7Confident59.1Low54 Ų5483.5 Ų83.528%0.27747%0.471SS..EExtended strand (participates in β ladder)trans-85.2114.3168.5-49.4178.2000107.9Q36 K38 T165 T169Q36-I167 HydrophobicContact CB-CB 4.28Å; Q36-I167 HydrophobicContact CB-CD1 3.88Å; Q36-I167 HydrophobicContact CB-CG1 4.31Å; Q36-I167 PolarHBondContact O-N 3.36Å; K38-I167 HydrophobicContact CB-CD1 3.9Å; K38-I167 HydrophobicContact CB-CG1 3.85Å; T165-I167 PolarHBondContact O-N 2.83Å; I167-T169 HydrophobicContact CG2-CG2 4.25Å; I167-T169 PolarHBondContact O-N 3.47Å
168T63.6Low57.7Low114 Ų11487.7 Ų87.770%0.69949%0.486SS*.  trans-78.699.1167.842.20000109T170T168-T170 PolarHBondContact O-N 2.7Å; T168-T170 VanDerWaalsContact O-N 3.12Å
169T50Low55.3Low67 Ų6787.6 Ų87.641%0.41149%0.492SS..  trans-76.694.8173.545.30000110.1I167 K171I167-T169 HydrophobicContact CG2-CG2 4.25Å; I167-T169 PolarHBondContact O-N 3.47Å; T169-K171 PolarHBondContact O-N 2.99Å
170T38.1Very low52.8Low133 Ų13390.4 Ų90.482%0.81652%0.52SS*.  trans-72.775.5158.541.20000108.7T168T168-T170 PolarHBondContact O-N 2.7Å; T168-T170 VanDerWaalsContact O-N 3.12Å
171K33.9Very low50Low171 Ų17197.6 Ų97.674%0.74355%0.553SS**  trans-127.875.3169.2-76.5-171.4178.4178.70109.6T169T169-K171 PolarHBondContact O-N 2.99Å
172T28.9Very low47.1Very low137 Ų137104.1 Ų104.184%0.8459%0.586SS**  trans-80.4125.5139.943.50000107.2D174T172-D174 PolarHBondContact O-N 3.19Å; T172-D174 VanDerWaalsContact O-N 3.14Å
173S30.5Very low44.2Very low106 Ų106108.4 Ų108.474%0.74161%0.612SS**SBendtrans-40.4108.4171.643.80000112.7
174D27.2Very low41.3Very low154 Ų154114.8 Ų114.882%0.82464%0.644SS**  161.4134.9127.5-80.8-22.4000111T172 K176T172-D174 PolarHBondContact O-N 3.19Å; T172-D174 VanDerWaalsContact O-N 3.14Å; D174-K176 PolarHBondContact O-N 2.93Å
175S29.8Very low38.3Very low114 Ų114122.9 Ų122.980%0.79768%0.675SS**  trans-61.3112.3177.452.40000112.4
176K23.8Very low35.3Very low197 Ų197126.4 Ų126.486%0.85770%0.7SS**  trans178.9107.3138.8-102167.1-177.5178.80110.1D174D174-K176 PolarHBondContact O-N 2.93Å
177C26.8Very low32.5Very low126 Ų126129.3 Ų129.385%0.85172%0.72SS**  trans38.997.5141.8-172.40000117.4
178I25.8Very low29.8Very low162 Ų162134.5 Ų134.583%0.83175%0.748SS**  trans-144121.2147.4-45.3175.9000111.5
179S25.1Very low27.9Very low87 Ų87135.6 Ų135.661%0.60875%0.75SS**  trans22.6129164.171.80000123.3E181S179-E181 PolarHBondContact O-N 2.77Å
180S26.8Very low26.7Very low122 Ų122141.1 Ų141.185%0.85377%0.771SS**SBendtrans-60.157.9162.741.70000115.3
181E23.5Very low26.3Very low159 Ų159143 Ų14374%0.74378%0.775SS**  trans-137.471.6170.1-72.5-172175.600110.4S179S179-E181 PolarHBondContact O-N 2.77Å
182Q25.6Very low25.9Very low183 Ų183141.9 Ų141.986%0.85578%0.778SS**  trans-169.956.6152.4-104.3161.944.500109.5I184Q182-I184 PolarHBondContact O-N 3.11Å
183T24.7Very low25.9Very low92 Ų92141.9 Ų141.956%0.56477%0.772SS**  trans-78.197.1166.3-52.90000108.1T187T183-T187 HydrophobicContact CG2-CG2 3.92Å
184I24Very low25.9Very low145 Ų145144.4 Ų144.474%0.74478%0.778SS**  trans-97.186.4154.5-57.4178.6000105.9Q182Q182-I184 PolarHBondContact O-N 3.11Å
185W24.8Very low26.1Very low175 Ų175143.5 Ų143.566%0.66377%0.772SS**SBendtrans31.990.9160.2-65.570.8000117.7F196W185-F196 HydrophobicContact CH2-CD1 4.3Å; W185-F196 AromaticContact CH2-CE1 3.86Å; W185-F196 HydrophobicContact CH2-CE1 3.86Å; W185-F196 AromaticContact CZ3-CD1 3.82Å; W185-F196 HydrophobicContact CZ3-CD1 3.82Å; W185-F196 AromaticContact CZ3-CE1 3.79Å; W185-F196 HydrophobicContact CZ3-CE1 3.79Å
186C23.3Very low26Very low116 Ų116145.4 Ų145.478%0.78477%0.766SS**  -169.974.6127.5-91.40000106.3N188C186-N188 PolarHBondContact O-N 3.32Å
187T23.8Very low26.4Very low101 Ų101143.8 Ų143.862%0.6276%0.764SS**  trans-70.6118.6166.341.50000107.8T183 D189T183-T187 HydrophobicContact CG2-CG2 3.92Å; T187-D189 PolarHBondContact O-N 2.79Å
188N25.5Very low26.5Very low163 Ų163143.8 Ų143.887%0.87276%0.755SS**  trans-56.694.4154.2-89.2-18.9000107.1C186C186-N188 PolarHBondContact O-N 3.32Å
189D23.8Very low26.6Very low138 Ų138139.9 Ų139.974%0.73874%0.736SS**  trans-146.7115.5156.1-87.4-39000108T187T187-D189 PolarHBondContact O-N 2.79Å
190Q25.9Very low26.9Very low183 Ų183136.9 Ų136.986%0.85572%0.719SS**  trans42.4104.1162-74.8173.6-17.100118N192Q190-N192 PolarHBondContact O-N 2.89Å
191L29.9Very low27.2Very low172 Ų172136.5 Ų136.590%0.90171%0.707SS**  trans-32.699.3138.1-77.8148.9000110.9
192N25.5Very low27.5Very low148 Ų148132.2 Ų132.279%0.79169%0.689SS**  trans-174.8129.8143-91.6-20.5000110.5Q190Q190-N192 PolarHBondContact O-N 2.89Å
193N27.9Very low27.7Very low136 Ų136127.6 Ų127.673%0.72767%0.665SS**  trans79.889.1169-63.8-19000118.8L195N193-L195 VanDerWaalsContact C-N 3.27Å; N193-L195 PolarHBondContact O-N 2.93Å
194D30.7Very low28.1Very low159 Ų159125 Ų12585%0.8565%0.647SS**SBend46.8-0.9119.9-71.3-8.6000123.4
195L30.3Very low28.4Very low135 Ų135125.3 Ų125.371%0.70765%0.645SS**SBendtrans-109.4-9.4-172.8-127.481.3000116.5N193N193-L195 VanDerWaalsContact C-N 3.27Å; N193-L195 PolarHBondContact O-N 2.93Å
196F29Very low28.6Very low154 Ų154120.3 Ų120.368%0.67563%0.631SS**SBendtrans-108.63.6-171.7-70.2-75.7000115.6W185W185-F196 HydrophobicContact CH2-CD1 4.3Å; W185-F196 AromaticContact CH2-CE1 3.86Å; W185-F196 HydrophobicContact CH2-CE1 3.86Å; W185-F196 AromaticContact CZ3-CD1 3.82Å; W185-F196 HydrophobicContact CZ3-CD1 3.82Å; W185-F196 AromaticContact CZ3-CE1 3.79Å; W185-F196 HydrophobicContact CZ3-CE1 3.79Å
197M31.8Very low29Very low163 Ų163121.7 Ų121.780%0.80363%0.626SS**SBendtrans-88.1-3.4176.9-77.1-66.1-153.100114.5
198N28.8Very low29.2Very low126 Ų126126.2 Ų126.267%0.67463%0.633SS**THydrogen-bonded Turntrans-95.813.7-174.9-75.3-5.6000115.2
199N28.2Very low29.4Very low81 Ų81121.7 Ų121.743%0.43361%0.614SS.*THydrogen-bonded Turntrans-119.918.4-178.2-82.6-32.9000114.4F103 D201F103-N199 HydrophobicContact CE2-CB 4.42Å; F103-N199 VanDerWaalsContact CE2-ND2 3.26Å; F103-N199 WeakPolarHBondContact CE2-ND2 3.26Å; F103-N199 WeakPolarHBondContact CE2-OD1 3.39Å; F103-N199 HydrophobicContact CZ-CB 4.31Å; F103-N199 VanDerWaalsContact CZ-CG 3.48Å; F103-N199 WeakPolarHBondContact CZ-ND2 3.21Å; N199-D201 PolarHBondContact O-N 2.79Å
200G31.3Very low29.7Very low23 Ų23125.1 Ų125.124%0.23762%0.617CS.*G310 helixtrans-69.5-14.4171.300000114.1N202G200-N202 PolarHBondContact O-N 3.2Å
201D33.4Very low29.8Very low114 Ų114123.5 Ų123.561%0.6161%0.609SS**G310 helixtrans-72.81-169.4-58.8-26.1000114.9N199N199-D201 PolarHBondContact O-N 2.79Å
202N30.4Very low29.8Very low70 Ų70126.7 Ų126.737%0.37461%0.61SS.*G310 helixtrans-102.113-174.3-83.6-40.6000115.2G200G200-N202 PolarHBondContact O-N 3.2Å
203Y29.4Very low30Very low86 Ų86127.3 Ų127.334%0.33761%0.613SS.*SBendtrans-118.8111.6179.2-73.3-74.7000113.1F4 F124F4-Y203 HydrophobicContact CD2-CE1 4.45Å; F4-Y203 HydrophobicContact CE2-CD1 4.28Å; F4-Y203 AromaticContact CE2-CE1 3.59Å; F4-Y203 HydrophobicContact CE2-CE1 3.59Å; F4-Y203 AromaticContact CZ-CE1 3.75Å; F4-Y203 HydrophobicContact CZ-CE1 3.75Å; F4-Y203 AromaticContact CZ-CZ 3.85Å; F124-Y203 HydrophobicContact CD2-CD1 4.17Å; F124-Y203 HydrophobicContact CD2-CE1 4.38Å; F124-Y203 HydrophobicContact CE2-CD1 4.03Å; F124-Y203 HydrophobicContact CG-CE1 4.36Å; F124-Y203 HydrophobicContact CZ-CD1 4.38Å
204I33.5Very low30.1Very low38 Ų38128.9 Ų128.920%0.19561%0.614CS.*  trans78.480.8156.2-43.7167.4000115.7L90 F124 I126 D206L90-I204 HydrophobicContact CD1-CB 4.13Å; L90-I204 HydrophobicContact CD1-CG1 3.84Å; L90-I204 HydrophobicContact CD1-CG2 3.89Å; F124-I204 HydrophobicContact CE2-CG1 4.27Å; I126-I204 HydrophobicContact CB-CD1 4.31Å; I126-I204 HydrophobicContact CD1-CD1 3.18Å; I126-I204 HydrophobicContact CD1-CG1 3.28Å; I126-I204 HydrophobicContact CG1-CD1 3.45Å; I126-I204 VanDerWaalsContact CG1-CD1 3.45Å; I126-I204 HydrophobicContact CG1-CG1 4.13Å; I126-I204 HydrophobicContact CG2-CD1 4.26Å; I204-D206 PolarHBondContact O-N 3.39Å
205H29.1Very low30Very low150 Ų150128.2 Ų128.269%0.69461%0.61SS**  trans-78.8103.9149.1-83.5-89.7000109
206D29Very low30.2Very low70 Ų70132.1 Ų132.137%0.37462%0.617SS.*  trans-9277153.5-99.420.8000106K86 N88 I204K86-D206 IonicContact NZ-OD2 2.93Å; K86-D206 PolarHBondContact NZ-OD2 3.29Å; N88-D206 PolarHBondContact ND2-OD1 2.85Å; N88-D206 VanDerWaalsContact ND2-OD1 3.14Å; N88-D206 PolarHBondContact ND2-OD2 2.99Å; I204-D206 PolarHBondContact O-N 3.39Å
207E32.7Very low30.4Very low146 Ų146134.5 Ų134.568%0.68262%0.623SS**  trans-101.783165.5-95.1-175.8174.800109.6S209E207-S209 PolarHBondContact O-N 3.42Å
208Y26.7Very low30.4Very low195 Ų195132.6 Ų132.677%0.76562%0.616SS**  trans-78.774.4134.6-85.5-65.2000107.4W210Y208-W210 HydrophobicContact CD1-CD2 4.49Å; Y208-W210 AromaticContact CD1-CE2 3.31Å; Y208-W210 HydrophobicContact CD1-CH2 4.12Å; Y208-W210 AromaticContact CD1-CZ2 3.08Å; Y208-W210 HydrophobicContact CD1-CZ2 3.08Å; Y208-W210 AromaticContact CD1-NE1 3.27Å; Y208-W210 VanDerWaalsContact CD1-NE1 3.27Å; Y208-W210 AromaticContact CE1-CE2 3.81Å; Y208-W210 AromaticContact CE1-CZ2 3.4Å; Y208-W210 HydrophobicContact CE1-CZ2 3.4Å; Y208-W210 AromaticContact CE1-NE1 3.67Å; Y208-W210 HydrophobicContact CG-CZ2 4.05Å
209S31.2Very low30.7Very low68 Ų68136 Ų13648%0.47662%0.62SS.*  trans-123.989.6163-169.10000107.7E207 E211E207-S209 PolarHBondContact O-N 3.42Å; S209-E211 PolarHBondContact O-N 2.98Å; S209-E211 PolarHBondContact OG-O 3Å
210W29.2Very low30.9Very low211 Ų211136.4 Ų136.480%0.79963%0.626SS**  trans-8312.6174.1-38.1-65.3000112.7Y208Y208-W210 HydrophobicContact CD1-CD2 4.49Å; Y208-W210 AromaticContact CD1-CE2 3.31Å; Y208-W210 HydrophobicContact CD1-CH2 4.12Å; Y208-W210 AromaticContact CD1-CZ2 3.08Å; Y208-W210 HydrophobicContact CD1-CZ2 3.08Å; Y208-W210 AromaticContact CD1-NE1 3.27Å; Y208-W210 VanDerWaalsContact CD1-NE1 3.27Å; Y208-W210 AromaticContact CE1-CE2 3.81Å; Y208-W210 AromaticContact CE1-CZ2 3.4Å; Y208-W210 HydrophobicContact CE1-CZ2 3.4Å; Y208-W210 AromaticContact CE1-NE1 3.67Å; Y208-W210 HydrophobicContact CG-CZ2 4.05Å
211E27.4Very low31Very low148 Ų148142.1 Ų142.169%0.69265%0.651SS**SBendtrans-120.6132.9-176.3-69.7174169.900107.1S209S209-E211 PolarHBondContact O-N 2.98Å; S209-E211 PolarHBondContact OG-O 3Å
212W30.5Very low31.4Very low239 Ų239144 Ų14491%0.90566%0.66SS**  trans96.425.1-177.4-55.585.7000118.5K214W212-K214 PolarHBondContact O-N 3.1Å
213N29.9Very low31.6Very low162 Ų162147.7 Ų147.787%0.86668%0.68SS**  trans-89.760.8151.6-143.4-9.9000110.2
214K29.7Very low32.5Very low169 Ų169150.9 Ų150.974%0.73570%0.702SS**SBendtrans-128119.1161.7-80.4-168.2177.6-178.40106.6W212W212-K214 PolarHBondContact O-N 3.1Å
215D29Very low32.8Very low145 Ų145155.9 Ų155.978%0.77573%0.73SS**SBendtrans78.270.1160.5-43-30.4000116.7
216Y34.4Very low33.2Very low217 Ų217156.5 Ų156.585%0.85173%0.732SS**  trans-165.768.8142.8-132.6-100000113.7
217Y32Very low34.1Very low203 Ų203159.8 Ų159.880%0.79675%0.75SS**  trans-137.678.5150-88.7-74.7000107.1Y219Y217-Y219 VanDerWaalsContact C-N 3.31Å; Y217-Y219 AromaticContact CD1-CD2 3.86Å; Y217-Y219 HydrophobicContact CD1-CD2 3.86Å; Y217-Y219 AromaticContact CD1-CE2 3.56Å; Y217-Y219 HydrophobicContact CD1-CE2 3.56Å; Y217-Y219 AromaticContact CE1-CE2 3.99Å; Y217-Y219 HydrophobicContact CE1-CE2 3.99Å; Y217-Y219 PolarHBondContact O-N 3.12Å
218D33.2Very low34.5Very low123 Ų123159.6 Ų159.666%0.65875%0.754SS**  trans-8383.7164.8-164.8-1.1000107.4T220D218-T220 PolarHBondContact O-N 3.48Å; D218-T220 WeakPolarHBondContact OD1-CB 3.21Å; D218-T220 VanDerWaalsContact OD1-CG2 3.32Å; D218-T220 WeakPolarHBondContact OD1-CG2 3.41Å; D218-T220 PolarHBondContact OD1-N 3.32Å; D218-T220 PolarHBondContact OD1-OG1 3.4Å
219Y35.2Very low35.5Very low197 Ų197157.8 Ų157.877%0.77376%0.757SS**  trans-81.272.8162.2-92.4-84.5000107.7Y217Y217-Y219 VanDerWaalsContact C-N 3.31Å; Y217-Y219 AromaticContact CD1-CD2 3.86Å; Y217-Y219 HydrophobicContact CD1-CD2 3.86Å; Y217-Y219 AromaticContact CD1-CE2 3.56Å; Y217-Y219 HydrophobicContact CD1-CE2 3.56Å; Y217-Y219 AromaticContact CE1-CE2 3.99Å; Y217-Y219 HydrophobicContact CE1-CE2 3.99Å; Y217-Y219 PolarHBondContact O-N 3.12Å
220T31.8Very low35.9Very low91 Ų91163.7 Ų163.756%0.55878%0.777SS**  trans-126.3128.7162.460.20000108.4D218D218-T220 PolarHBondContact O-N 3.48Å; D218-T220 WeakPolarHBondContact OD1-CB 3.21Å; D218-T220 VanDerWaalsContact OD1-CG2 3.32Å; D218-T220 WeakPolarHBondContact OD1-CG2 3.41Å; D218-T220 PolarHBondContact OD1-N 3.32Å; D218-T220 PolarHBondContact OD1-OG1 3.4Å
221N32.7Very low37.1Very low143 Ų143159.9 Ų159.977%0.76577%0.773SS**  trans92.373.3-178.1-49.3-46.7000116.8
222I42.4Very low38Very low153 Ų153161 Ų16179%0.78578%0.784SS**  trans-131.787.4133.7-58.3176.3000105.6
223D34.9Very low39.1Very low148 Ų148153.6 Ų153.679%0.79177%0.768SS**  trans-73.7112.5152.1-75.4-33.4000105.4
224D47.4Very low39.8Very low152 Ų152152.7 Ų152.781%0.81376%0.763SS**  trans-150125.6147.4-96.7-30.5000107.9
225D39.9Very low40.7Very low144 Ų144149.1 Ų149.177%0.7776%0.76SS**  trans-64161-167.7-65-62.4000115.1
226H38.5Very low41.3Very low162 Ų162151.1 Ų151.175%0.7576%0.764SS**  trans68.8105.7147.4-94.5-69.2000118.4
227D48.3Very low42Very low139 Ų139145.4 Ų145.474%0.74376%0.756SS**  178.1144.585.6-91.8-32.1000111.2
228D40.5Very low42.9Very low142 Ų142141.6 Ų141.676%0.75975%0.749SS**  trans-48135.8167.9-65.5-59.1000111.4
229D46.8Very low43.8Very low157 Ų157146.6 Ų146.684%0.8476%0.759SS**  -176.4124.3126.3-87.4-25.1000111.6
230E40.2Very low44.7Very low193 Ų193146.8 Ų146.890%0.90276%0.758SS**  trans-17.2116.9164.3-53.3-174.3170.100117.4
231D54.7Low45.5Very low131 Ų131148.6 Ų148.670%0.70177%0.765SS**  trans-144.673.3150.8-157.50.7000111S233D231-S233 PolarHBondContact O-N 2.77Å; D231-S233 WeakPolarHBondContact OD1-CB 3.32Å; D231-S233 PolarHBondContact OD1-N 2.93Å; D231-S233 PolarHBondContact OD1-OG 3.04Å
232D47.1Very low46.5Very low172 Ų172149.3 Ų149.392%0.9277%0.769SS**  trans-72.449.2164.8-86.7-25.2000111.2N234D232-N234 PolarHBondContact O-N 2.57Å
233S52.1Low47Very low82 Ų82152 Ų15257%0.57377%0.77SS**  trans-78.588172.6-77.30000110.2D231 S235D231-S233 PolarHBondContact O-N 2.77Å; D231-S233 WeakPolarHBondContact OD1-CB 3.32Å; D231-S233 PolarHBondContact OD1-N 2.93Å; D231-S233 PolarHBondContact OD1-OG 3.04Å; S233-S235 PolarHBondContact O-N 2.88Å
234N45.4Very low48.1Very low143 Ų143150.4 Ų150.477%0.76577%0.768SS**  trans-52.7123.4160.710362.9000108.7D232D232-N234 PolarHBondContact O-N 2.57Å
235S48.4Very low48.7Very low95 Ų95150.6 Ų150.666%0.66477%0.769SS**  trans-13653.4168.2-64.60000108.4S233 S237S233-S235 PolarHBondContact O-N 2.88Å; S235-S237 PolarHBondContact O-N 3.31Å
236E40.8Very low49.5Very low187 Ų187152.7 Ų152.787%0.87477%0.774SS**  trans-6775.5157.4-75.6-155.2140.500107.9N238E236-N238 VanDerWaalsContact C-N 3.31Å; E236-N238 PolarHBondContact O-N 3.47Å
237S50.8Low49.9Very low97 Ų97154.7 Ų154.768%0.67878%0.781SS**  trans-66.296.5167.5-70.60000107S235 W239S235-S237 PolarHBondContact O-N 3.31Å; S237-W239 VanDerWaalsContact C-N 3.28Å; S237-W239 VanDerWaalsContact O-CD1 3.27Å; S237-W239 PolarHBondContact O-N 2.95Å
238N49.2Very low49.5Very low123 Ų123156.3 Ų156.366%0.65878%0.784SS**  trans-68.479.6180-155.94.1000110.2E236 R240E236-N238 VanDerWaalsContact C-N 3.31Å; E236-N238 PolarHBondContact O-N 3.47Å; N238-R240 PolarHBondContact O-N 3.01Å
239W53.6Low49.6Very low227 Ų227156.3 Ų156.386%0.8679%0.789SS**THydrogen-bonded Turntrans-72.214.3179.358.3-72.9000114.1S237S237-W239 VanDerWaalsContact C-N 3.28Å; S237-W239 VanDerWaalsContact O-CD1 3.27Å; S237-W239 PolarHBondContact O-N 2.95Å
240R52.3Low48.9Very low201 Ų201152.2 Ų152.276%0.75878%0.784SS**THydrogen-bonded Turntrans-111.66.5-171.2-111-178.6166.8170.4-3115.6N238N238-R240 PolarHBondContact O-N 3.01Å
241N50.4Low48.8Very low130 Ų130149 Ų14970%0.69578%0.783SS**  trans-114.427.3179.6-85.411.5000115.2Y243N241-Y243 VanDerWaalsContact C-N 3.32Å; N241-Y243 PolarHBondContact O-N 3.19Å
242D53.1Low48.1Very low157 Ų157148 Ų14884%0.8479%0.787SS**  trans-90.469.9163.2-77.2-19.5000110.5
243Y51.6Low47.6Very low210 Ų210144.9 Ų144.982%0.82478%0.778SS**  trans-126.8127151.4-89.3-85000107.7N241 D245N241-Y243 VanDerWaalsContact C-N 3.32Å; N241-Y243 PolarHBondContact O-N 3.19Å; Y243-D245 PolarHBondContact O-N 3.45Å
244P59.7Low46.9Very low114 Ų114146.7 Ų146.774%0.7479%0.79SS**  trans-69.4128.3173.228.6-30.2000108.6E246P244-E246 PolarHBondContact O-N 3.2Å
245D59.6Low46.3Very low157 Ų157146.3 Ų146.384%0.8479%0.788SS**  trans-52.5110.1172.4-75.5-35.2000109.9Y243 K247Y243-D245 PolarHBondContact O-N 3.45Å; D245-K247 PolarHBondContact O-N 2.65Å
246E56Low45.8Very low188 Ų188152 Ų15288%0.87980%0.797SS**  trans-66.6101.1165.3-67.4-165.6170.600108.1P244 E248P244-E246 PolarHBondContact O-N 3.2Å; E246-E248 PolarHBondContact O-N 3.25Å; E246-E248 VanDerWaalsContact O-N 3.1Å
247K46.3Very low45.7Very low203 Ų203148.3 Ų148.388%0.88379%0.791SS**  trans-73.291.9167-75.7-174.1178.5178.50109.5D245D245-K247 PolarHBondContact O-N 2.65Å
248E40.2Very low44.8Very low173 Ų173150.9 Ų150.981%0.80880%0.798SS**  trans-135.7111.9152-68.6-164.3169.200107.9E246E246-E248 PolarHBondContact O-N 3.25Å; E246-E248 VanDerWaalsContact O-N 3.1Å
249T42.2Very low44.2Very low143 Ų143151.2 Ų151.288%0.87780%0.804SS**  -158.610110621.50000109.6
250G34Very low43.3Very low71 Ų71147.2 Ų147.273%0.73280%0.8SS**  trans-81.312815000000108.1
251S36.4Very low42.4Very low124 Ų124143.6 Ų143.687%0.86781%0.805SS**  trans-162.794.4153.8-81.70000109.4
252S40.2Very low41.8Very low112 Ų112142.7 Ų142.778%0.78381%0.809SS**  trans-84.7129.6157.3-51.80000108.5
253S36.2Very low41.1Very low106 Ų106141 Ų14174%0.74181%0.81SS**  trans43.9117.2150.3630000119.3
254S38.2Very low40.2Very low119 Ų119138.4 Ų138.483%0.83281%0.81SS**  158.4148.8102.556.10000112
255N32.2Very low39.1Very low135 Ų135141.3 Ų141.372%0.72281%0.814SS**  trans-43.4148.4175.1-58.1-34.5000113.5
256Y37.9Very low37.8Very low216 Ų216140.5 Ų140.585%0.84781%0.809SS**  169.3111.6121.2-89.4-69.6000111.7
257S39.2Very low37Very low108 Ų108142.4 Ų142.476%0.75581%0.808SS**  trans54.5123.9139.549.80000123.4
258D32.1Very low36.2Very low151 Ų151139.6 Ų139.681%0.80780%0.803SS**  trans-53.9141.4155.5-59.9-63.3000114.1
259T37.1Very low36Very low130 Ų130137.9 Ų137.980%0.79880%0.799SS**  178126.3118.511.50000114.8
260D34Very low35.7Very low144 Ų144139 Ų13977%0.7780%0.795SS**  trans34.1128.7139.5-64.3-30.1000124.5
261S34.6Very low35.5Very low125 Ų125143.4 Ų143.487%0.87480%0.801SS**  165.6159.8107.3-75.30000115.3
262S37.8Very low35.9Very low110 Ų110142.6 Ų142.677%0.76980%0.796SS**  trans-89.6161.9-156.251.20000118.5
263S36.5Very low35.6Very low123 Ų123144.7 Ų144.786%0.8680%0.798SS**  168.6139.8123.649.60000115.4
264N32.9Very low35.8Very low155 Ų155150.4 Ų150.483%0.82981%0.805SS**  trans-65.2152.5169.4-87.9-30.2000113.2
265H36.4Very low35.6Very low175 Ų175154.9 Ų154.981%0.8181%0.805SS**  trans-155.6121.3133.7-110.5-48.3000114.6
266N33.9Very low36.3Very low140 Ų140162 Ų16275%0.74982%0.824SS**  trans-75.5141.3163.4-160.39.2000109.7
267R39Very low36.2Very low228 Ų228159.3 Ų159.386%0.8682%0.823SS**  trans-163.4118.5159.8-107.2170.7-160.4-1705.6113.2
268N29.7Very low36Very low143 Ų143161.9 Ų161.977%0.76583%0.826SS**  trans-69.8153.4160.1-64.3-31.9000111.2
269N36.2Very low36.3Very low137 Ų137162.6 Ų162.673%0.73383%0.827SS**  trans175.5114.1140-102.823.2000107.9
270E36.2Very low36.2Very low168 Ų168164.5 Ų164.579%0.78583%0.829SS**  74.3116.985.5-75.7-173.7174.600114
271D29.3Very low36.4Very low162 Ų162165.8 Ų165.887%0.86683%0.832SS**  trans22.9121.6150.5-73-19.6000119.4
272S44.1Very low36.5Very low108 Ų108168.5 Ų168.576%0.75583%0.83SS**  trans-164.2112.7135.417.60000111.9
273D34.5Very low36.4Very low155 Ų155172.6 Ų172.683%0.82983%0.834SS**  trans-52.2134.1158-70.1-49000111.3
274Y39.1Very low36.4Very low226 Ų226176.5 Ų176.589%0.88683%0.832SS**  trans-138.2105.9156.4-103-86000110.5
275Y34.6Very low36.7Very low213 Ų213178.3 Ų178.384%0.83583%0.832SS**  trans-87.1126.9156.9-101.1-92.3000108.7
276Y47Very low36.7Very low284 Ų284178.5 Ų178.5100%1.11483%0.834SS**  trans-165.50136.5-118-78.5000111

Retrieved 276 of 276 residues in 346.2 ms (Link to these results)

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