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Cysteine and glycine-rich protein 2

Drastically down-regulated in response to PDGF-BB or cell injury, that promote smooth muscle cell proliferation and dedifferentiation. Seems to play a role in the development of the embryonic vascular system.

AlphaFold DB , UniProt , Accession Q16527, Species HUMAN (Homo sapiens, Human), Gene CSRP2, Length 193 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
1M48.2Very low66.3Low224 Ų224108.1 Ų108.1100%1.10365%0.646SS**  0114.40-33.7-167.9-169.500106.1V3M1-V3 PolarHBondContact O-N 3.25Å
2P50.5Low67.5Low111 Ų111103.6 Ų103.672%0.72163%0.629SS**  trans-67119.5-178.928-32.1000108.7W4P2-W4 VanDerWaalsContact C-N 3.28Å; P2-W4 PolarHBondContact O-N 3.33Å
3V50Low68.9Low143 Ų14399.6 Ų99.687%0.86761%0.608SS**  trans-74.385.4178.6-179.40000107.7M1 G5M1-V3 PolarHBondContact O-N 3.25Å; V3-G5 PolarHBondContact O-N 3.26Å
4W52.8Low69.9Low244 Ų24495.8 Ų95.892%0.92460%0.598SS**  trans-76.8102.5170.5-74.927.9000107.3P2P2-W4 VanDerWaalsContact C-N 3.28Å; P2-W4 PolarHBondContact O-N 3.33Å
5G55.5Low70.7Confident56 Ų56101.8 Ų101.858%0.57761%0.605SS**  trans178.249.5-17800000113.7V3 G7V3-G5 PolarHBondContact O-N 3.26Å; G5-G7 PolarHBondContact O-N 2.78Å
6G64.5Low71.7Confident94 Ų9499.5 Ų99.597%0.96959%0.592SS**  trans-71.472.9166.900000110.4
7G72.2Confident72.4Confident34 Ų3493.8 Ų93.835%0.35156%0.559SS.*PPolyproline II helixtrans-85.415117300000111.5G5G5-G7 PolarHBondContact O-N 2.78Å
8N82.2Confident73Confident80 Ų8098.1 Ų98.143%0.42857%0.565SS.*PPolyproline II helixtrans-58.9144173.4-66.8-43.2000110.4V17 E22 S29N8-V17 PolarHBondContact O-N 3.47Å; N8-E22 PolarHBondContact ND2-OE2 3.44Å; N8-S29 WeakPolarHBondContact CB-OG 3.15Å; N8-S29 PolarHBondContact ND2-OG 2.93Å
9K85.4Confident73.5Confident153 Ų153101.3 Ų101.367%0.66557%0.574SS**BIsolated β-bridgetrans-88.3139.7176-69.2172.3-177.8-82.70109.9G11K9-G11 PolarHBondContact O-N 3.08Å
10C86Confident73.9Confident4 Ų4100.7 Ų100.73%0.02758%0.582CS.*BIsolated β-bridgetrans-68.1123.5176.2179.40000110.3A12 C13 G14 R15 V17 S29 H31C10-A12 PolarHBondContact O-N 3.01Å; C10-A12 VanDerWaalsContact O-N 3.12Å; C10-A12 PolarHBondContact SG-N 3.37Å; C10-A12 VanDerWaalsContact SG-N 3.36Å; C10-C13 WeakPolarHBondContact CB-SG 3.33Å; C10-C13 PolarHBondContact SG-N 2.58Å; C10-C13 VanDerWaalsContact SG-SG 3.68Å; C10-G14 VanDerWaalsContact O-CA 3.26Å; C10-G14 WeakPolarHBondContact O-CA 3.42Å; C10-G14 PolarHBondContact O-N 2.9Å; C10-R15 WeakPolarHBondContact CB-O 3.43Å; C10-R15 PolarHBondContact N-O 2.91Å; C10-V17 HydrophobicContact CB-CG2 3.54Å; C10-S29 CarbonylContact C-O 3.59Å; C10-S29 WeakPolarHBondContact CA-O 3.43Å; C10-H31 VanDerWaalsContact CB-CE1 3.46Å; C10-H31 WeakPolarHBondContact CB-CE1 3.37Å; C10-H31 VanDerWaalsContact CB-ND1 3.33Å; C10-H31 WeakPolarHBondContact CB-ND1 3.4Å; C10-H31 PolarHBondContact SG-ND1 3.1Å; C10-H31 VanDerWaalsContact SG-ND1 3.45Å
11G81.7Confident74.2Confident46 Ų46100.8 Ų100.847%0.47458%0.577SS.*THydrogen-bonded Turntrans-61-19.7176.100000114.6K9 S29K9-G11 PolarHBondContact O-N 3.08Å; G11-S29 PolarHBondContact N-O 2.77Å
12A81.2Confident76Confident54 Ų5491.8 Ų91.845%0.44653%0.532SS..THydrogen-bonded Turntrans-99.2-38.8-178.500000114.2C10 F30 C34C10-A12 PolarHBondContact O-N 3.01Å; C10-A12 VanDerWaalsContact O-N 3.12Å; C10-A12 PolarHBondContact SG-N 3.37Å; C10-A12 VanDerWaalsContact SG-N 3.36Å; A12-F30 HydrophobicContact CB-CD1 3.89Å; A12-F30 HydrophobicContact CB-CE1 4.12Å; A12-C34 HydrophobicContact CB-CB 3.98Å
13C85.4Confident77.7Confident52 Ų5288.1 Ų88.135%0.35151%0.508SS..THydrogen-bonded Turntrans-113.2-8.1-177.575.90000114.6C10 R15 H31C10-C13 WeakPolarHBondContact CB-SG 3.33Å; C10-C13 PolarHBondContact SG-N 2.58Å; C10-C13 VanDerWaalsContact SG-SG 3.68Å; C13-R15 PolarHBondContact O-N 2.96Å; C13-R15 VanDerWaalsContact O-N 3.12Å; C13-H31 PolarHBondContact SG-CE1 3.43Å; C13-H31 PolarHBondContact SG-ND1 2.97Å
14G82.6Confident79.4Confident46 Ų4687.8 Ų87.847%0.47450%0.497SS..  trans72.6-6.6-179.200000115.7C10C10-G14 VanDerWaalsContact O-CA 3.26Å; C10-G14 WeakPolarHBondContact O-CA 3.42Å; C10-G14 PolarHBondContact O-N 2.9Å
15R82.5Confident80.8Confident186 Ų18676.8 Ų76.870%0.70246%0.457SS*.SBendtrans-78.1156.7178.9-58.3177.9-173.1168.31.3111.3C10 C13 V17C10-R15 WeakPolarHBondContact CB-O 3.43Å; C10-R15 PolarHBondContact N-O 2.91Å; C13-R15 PolarHBondContact O-N 2.96Å; C13-R15 VanDerWaalsContact O-N 3.12Å; R15-V17 PolarHBondContact O-N 3.43Å
16T86Confident82Confident65 Ų6580.2 Ų80.240%0.39946%0.462SS..BIsolated β-bridgetrans-62.2133.6174.747.70000110.6H31T16-H31 PolarHBondContact O-NE2 3.14Å
17V84.5Confident82.9Confident3 Ų380 Ų802%0.01846%0.459CS..PPolyproline II helixtrans-102.8125.9174.7-1650000107.4N8 C10 R15 E22N8-V17 PolarHBondContact O-N 3.47Å; C10-V17 HydrophobicContact CB-CG2 3.54Å; R15-V17 PolarHBondContact O-N 3.43Å; V17-E22 HydrophobicContact CB-CB 4.26Å; V17-E22 VanDerWaalsContact CG1-CA 3.46Å; V17-E22 HydrophobicContact CG1-CB 3.38Å
18Y83.1Confident83.5Confident170 Ų17081.2 Ų81.267%0.66745%0.453SS*.PPolyproline II helixtrans-83.1145.7171.8-63.2-81.2000109.2A20 E21 E22Y18-A20 PolarHBondContact O-N 2.8Å; Y18-E21 PolarHBondContact O-N 3.31Å; Y18-E22 PolarHBondContact O-N 3.14Å
19H81.2Confident83.7Confident160 Ų16077.7 Ų77.774%0.74144%0.435SS*.G310 helixtrans-51.6-31-177.1-165.666000113.6E21 E22H19-E21 VanDerWaalsContact C-N 3.3Å; H19-E21 PolarHBondContact O-N 3.05Å; H19-E22 IonicContact CE1-OE1 3.5Å; H19-E22 IonicContact CG-OE1 3.68Å; H19-E22 IonicContact ND1-OE1 2.68Å; H19-E22 PolarHBondContact ND1-OE1 3.15Å
20A82.8Confident83.8Confident88 Ų8870.6 Ų70.673%0.72740%0.404SS*.G310 helixtrans-65.8-25.9178.100000114.7Y18Y18-A20 PolarHBondContact O-N 2.8Å
21E80.2Confident83.7Confident103 Ų10371.2 Ų71.248%0.48141%0.407SS..G310 helixtrans-121.110.3-177.2-61.4-164.8136.700113Y18 H19 R32Y18-E21 PolarHBondContact O-N 3.31Å; H19-E21 VanDerWaalsContact C-N 3.3Å; H19-E21 PolarHBondContact O-N 3.05Å; E21-R32 WeakPolarHBondContact O-CG 3.33Å; E21-R32 PolarHBondContact O-N 3.31Å; E21-R32 VanDerWaalsContact O-N 3.1Å
22E85.5Confident83.9Confident35 Ų3577.3 Ų77.316%0.16442%0.415CS..EExtended strand (participates in β ladder)trans-81.7129.7-17985176.5146.500112.3N8 V17 Y18 H19 Q24 S29N8-E22 PolarHBondContact ND2-OE2 3.44Å; V17-E22 HydrophobicContact CB-CB 4.26Å; V17-E22 VanDerWaalsContact CG1-CA 3.46Å; V17-E22 HydrophobicContact CG1-CB 3.38Å; Y18-E22 PolarHBondContact O-N 3.14Å; H19-E22 IonicContact CE1-OE1 3.5Å; H19-E22 IonicContact CG-OE1 3.68Å; H19-E22 IonicContact ND1-OE1 2.68Å; H19-E22 PolarHBondContact ND1-OE1 3.15Å; E22-Q24 HydrophobicContact CG-CG 4.23Å; E22-S29 PolarHBondContact OE2-OG 3.45Å
23V86.3Confident84Confident34 Ų3478.8 Ų78.821%0.20642%0.421CS..EExtended strand (participates in β ladder)trans-107.6111.6166.3-177.60000106.2S29 F30 R32 F35V23-S29 CarbonylContact O-C 3.6Å; V23-F30 PolarHBondContact N-O 3.33Å; V23-F30 PolarHBondContact O-N 3.34Å; V23-R32 HydrophobicContact CG2-CB 4.36Å; V23-R32 HydrophobicContact CG2-CG 3.67Å; V23-F35 HydrophobicContact CB-CD2 4.49Å; V23-F35 HydrophobicContact CB-CG 4.34Å; V23-F35 HydrophobicContact CG1-CD1 3.9Å; V23-F35 HydrophobicContact CG1-CD2 4.04Å; V23-F35 HydrophobicContact CG1-CE1 4Å; V23-F35 HydrophobicContact CG1-CE2 4.13Å; V23-F35 HydrophobicContact CG1-CG 3.93Å; V23-F35 HydrophobicContact CG1-CZ 4.11Å
24Q85.5Confident84Confident136 Ų13677.6 Ų77.664%0.63641%0.414SS*.EExtended strand (participates in β ladder)trans-86.3129.5176.9-63.1-176.8-62.500109.7E22 R28E22-Q24 HydrophobicContact CG-CG 4.23Å; Q24-R28 CarbonylContact C-O 3.55Å; Q24-R28 WeakPolarHBondContact CA-O 3.2Å
25C81.7Confident84.2Confident14 Ų1475.7 Ų75.710%0.09539%0.392CS..EExtended strand (participates in β ladder)trans-144.9113.1179.7-160.10000108.3G27 R28 F30 F35 I51C25-G27 PolarHBondContact O-N 2.94Å; C25-R28 PolarHBondContact N-O 3.27Å; C25-R28 PolarHBondContact O-N 2.9Å; C25-F30 HydrophobicContact CB-CD2 4.24Å; C25-F30 HydrophobicContact CB-CE2 4.14Å; C25-F35 HydrophobicContact CB-CE2 3.72Å; C25-F35 HydrophobicContact CB-CZ 4.16Å; C25-I51 HydrophobicContact CB-CD1 4.47Å; C25-I51 WeakPolarHBondContact SG-CD1 3.32Å
26D82.1Confident84.4Confident128 Ų12869 Ų6968%0.68437%0.37SS*.THydrogen-bonded Turntrans52.150.9177.2-162.756.8000113.7R28 I51D26-R28 PolarHBondContact O-N 2.93Å; D26-I51 HydrophobicContact CB-CD1 3.18Å
27G82.8Confident84.5Confident88 Ų8865.9 Ų65.991%0.90735%0.351SS*.THydrogen-bonded Turntrans74.81.1179.400000115.4C25C25-G27 PolarHBondContact O-N 2.94Å
28R84.1Confident84.6Confident60 Ų6070.4 Ų70.423%0.22637%0.373CS..EExtended strand (participates in β ladder)trans-112.9142.9177.2-66.3-179.2-73.2151.9-2.5111.3Q24 C25 D26 F30 E54Q24-R28 CarbonylContact C-O 3.55Å; Q24-R28 WeakPolarHBondContact CA-O 3.2Å; C25-R28 PolarHBondContact N-O 3.27Å; C25-R28 PolarHBondContact O-N 2.9Å; D26-R28 PolarHBondContact O-N 2.93Å; R28-F30 HydrophobicContact CB-CE2 3.8Å; R28-F30 HydrophobicContact CB-CZ 4.21Å; R28-E54 VanDerWaalsContact NH1-C 3.29Å; R28-E54 VanDerWaalsContact NH1-CA 3.35Å; R28-E54 PolarHBondContact NH1-O 2.9Å
29S87.1Confident84.7Confident6 Ų664.2 Ų64.24%0.04235%0.353CS..EExtended strand (participates in β ladder)trans-95.1142.4173.9-620000110.2N8 C10 G11 E22 V23N8-S29 WeakPolarHBondContact CB-OG 3.15Å; N8-S29 PolarHBondContact ND2-OG 2.93Å; C10-S29 CarbonylContact C-O 3.59Å; C10-S29 WeakPolarHBondContact CA-O 3.43Å; G11-S29 PolarHBondContact N-O 2.77Å; E22-S29 PolarHBondContact OE2-OG 3.45Å; V23-S29 CarbonylContact O-C 3.6Å
30F86.7Confident85Confident4 Ų459.4 Ų59.42%0.01834%0.337CS..EExtended strand (participates in β ladder)trans-130.5150.3172.5-62.2-92.9000109.2A12 V23 C25 R28 F35 I56A12-F30 HydrophobicContact CB-CD1 3.89Å; A12-F30 HydrophobicContact CB-CE1 4.12Å; V23-F30 PolarHBondContact N-O 3.33Å; V23-F30 PolarHBondContact O-N 3.34Å; C25-F30 HydrophobicContact CB-CD2 4.24Å; C25-F30 HydrophobicContact CB-CE2 4.14Å; R28-F30 HydrophobicContact CB-CE2 3.8Å; R28-F30 HydrophobicContact CB-CZ 4.21Å; F30-F35 HydrophobicContact CB-CB 4.34Å; F30-F35 HydrophobicContact CB-CD2 3.96Å; F30-F35 HydrophobicContact CD2-CD2 4.03Å; F30-F35 HydrophobicContact CD2-CE2 4.25Å; F30-F35 HydrophobicContact CG-CD2 4Å; F30-I56 HydrophobicContact CD1-CD1 4.28Å; F30-I56 HydrophobicContact CE1-CD1 4.22Å; F30-I56 HydrophobicContact CE1-CG2 4.4Å; F30-I56 HydrophobicContact CE2-CG2 4.26Å; F30-I56 HydrophobicContact CZ-CG2 3.88Å
31H85.5Confident85.1Confident18 Ų1864.1 Ų64.18%0.08334%0.336CS..EExtended strand (participates in β ladder)trans-67.1149164.5-56.892.2000109.5C10 C13 T16 C33 C34 F35C10-H31 VanDerWaalsContact CB-CE1 3.46Å; C10-H31 WeakPolarHBondContact CB-CE1 3.37Å; C10-H31 VanDerWaalsContact CB-ND1 3.33Å; C10-H31 WeakPolarHBondContact CB-ND1 3.4Å; C10-H31 PolarHBondContact SG-ND1 3.1Å; C10-H31 VanDerWaalsContact SG-ND1 3.45Å; C13-H31 PolarHBondContact SG-CE1 3.43Å; C13-H31 PolarHBondContact SG-ND1 2.97Å; T16-H31 PolarHBondContact O-NE2 3.14Å; H31-C33 VanDerWaalsContact CB-SG 3.51Å; H31-C33 PolarHBondContact O-N 2.97Å; H31-C33 VanDerWaalsContact O-N 3.12Å; H31-C34 HydrophobicContact CB-CB 3.93Å; H31-C34 CarbonylContact O-C 3.54Å; H31-C34 WeakPolarHBondContact O-CA 3.31Å; H31-C34 PolarHBondContact O-N 2.88Å; H31-F35 PolarHBondContact O-N 2.78Å
32R84.5Confident85.3Confident173 Ų17365.9 Ų65.965%0.65334%0.342SS*.THydrogen-bonded Turntrans-51.3-35.7170.9-66.3174.383.9150.35112.7E21 V23E21-R32 WeakPolarHBondContact O-CG 3.33Å; E21-R32 PolarHBondContact O-N 3.31Å; E21-R32 VanDerWaalsContact O-N 3.1Å; V23-R32 HydrophobicContact CG2-CB 4.36Å; V23-R32 HydrophobicContact CG2-CG 3.67Å
33C84.3Confident85.3Confident85 Ų8569.5 Ų69.557%0.57436%0.362SS*.THydrogen-bonded Turntrans-78.8-22.6176.559.20000113.9H31 L36H31-C33 VanDerWaalsContact CB-SG 3.51Å; H31-C33 PolarHBondContact O-N 2.97Å; H31-C33 VanDerWaalsContact O-N 3.12Å; C33-L36 WeakPolarHBondContact O-CG 3.49Å
34C84.3Confident85.3Confident28 Ų2868.6 Ų68.619%0.18936%0.356CS..THydrogen-bonded Turntrans-92.3-11.1178.7-66.60000113.1A12 H31 L36A12-C34 HydrophobicContact CB-CB 3.98Å; H31-C34 HydrophobicContact CB-CB 3.93Å; H31-C34 CarbonylContact O-C 3.54Å; H31-C34 WeakPolarHBondContact O-CA 3.31Å; H31-C34 PolarHBondContact O-N 2.88Å; C34-L36 PolarHBondContact O-N 3Å
35F86.8Confident85.2Confident6 Ų665.4 Ų65.43%0.02634%0.343CS..  trans-77.865.3178.1-159.8-116.5000111.1V23 C25 F30 H31 L44 V49 I56V23-F35 HydrophobicContact CB-CD2 4.49Å; V23-F35 HydrophobicContact CB-CG 4.34Å; V23-F35 HydrophobicContact CG1-CD1 3.9Å; V23-F35 HydrophobicContact CG1-CD2 4.04Å; V23-F35 HydrophobicContact CG1-CE1 4Å; V23-F35 HydrophobicContact CG1-CE2 4.13Å; V23-F35 HydrophobicContact CG1-CG 3.93Å; V23-F35 HydrophobicContact CG1-CZ 4.11Å; C25-F35 HydrophobicContact CB-CE2 3.72Å; C25-F35 HydrophobicContact CB-CZ 4.16Å; F30-F35 HydrophobicContact CB-CB 4.34Å; F30-F35 HydrophobicContact CB-CD2 3.96Å; F30-F35 HydrophobicContact CD2-CD2 4.03Å; F30-F35 HydrophobicContact CD2-CE2 4.25Å; F30-F35 HydrophobicContact CG-CD2 4Å; H31-F35 PolarHBondContact O-N 2.78Å; F35-L44 HydrophobicContact CD1-CB 3.65Å; F35-L44 WeakPolarHBondContact CD1-O 3.47Å; F35-L44 HydrophobicContact CE1-CB 3.51Å; F35-L44 HydrophobicContact CG-CB 4.42Å; F35-L44 HydrophobicContact CZ-CB 4.22Å; F35-L44 PolarHBondContact O-N 3.4Å; F35-V49 HydrophobicContact CE1-CB 4.26Å; F35-V49 HydrophobicContact CE2-CG2 4.15Å; F35-V49 HydrophobicContact CZ-CB 3.72Å; F35-V49 HydrophobicContact CZ-CG1 3.94Å; F35-V49 HydrophobicContact CZ-CG2 3.71Å; F35-I56 HydrophobicContact CD2-CD1 3.76Å; F35-I56 HydrophobicContact CE2-CD1 4.17Å; F35-I56 HydrophobicContact CG-CD1 4.45Å
36L87.4Confident85Confident44 Ų4470 Ų7023%0.2338%0.375CS..BIsolated β-bridgetrans-117.5146.5-177.5-55.2178.1000109.6C33 C34 M38 K42 N43 I56C33-L36 WeakPolarHBondContact O-CG 3.49Å; C34-L36 PolarHBondContact O-N 3Å; L36-M38 PolarHBondContact O-N 3.03Å; L36-K42 CarbonylContact C-O 3.48Å; L36-K42 WeakPolarHBondContact CA-O 3.36Å; L36-N43 HydrophobicContact CD2-CB 4.12Å; L36-N43 VanDerWaalsContact CD2-CG 3.49Å; L36-N43 VanDerWaalsContact CD2-ND2 3.3Å; L36-N43 WeakPolarHBondContact CD2-ND2 3.31Å; L36-I56 VanDerWaalsContact O-CD1 3.26Å; L36-I56 WeakPolarHBondContact O-CD1 3.4Å; L36-I56 WeakPolarHBondContact O-CG1 3.39Å
37C88.8Confident85Confident1 Ų169.6 Ų69.61%0.00738%0.378CS..  trans-63.8130.4170.6175.80000111.3V39 C40 R41 K42 L44 C58 C61C37-V39 PolarHBondContact O-N 3.49Å; C37-V39 VanDerWaalsContact O-N 3.13Å; C37-V39 PolarHBondContact SG-N 2.87Å; C37-C40 VanDerWaalsContact CB-SG 3.5Å; C37-C40 VanDerWaalsContact SG-SG 3.69Å; C37-R41 WeakPolarHBondContact O-CA 3.16Å; C37-R41 PolarHBondContact O-N 3.36Å; C37-K42 PolarHBondContact N-O 2.92Å; C37-L44 HydrophobicContact CB-CD1 4.11Å; C37-L44 HydrophobicContact CB-CD2 4.1Å; C37-L44 HydrophobicContact CB-CG 4.19Å; C37-C58 HydrophobicContact CB-CB 4Å; C37-C58 PolarHBondContact SG-N 2.08Å; C37-C61 PolarHBondContact SG-SG 2.89Å
38M84.9Confident85Confident97 Ų9768 Ų6848%0.47835%0.351SS..THydrogen-bonded Turntrans-56.5-30.8176-72.7-71.9-156.500113.4L36 E55 I56 Y57L36-M38 PolarHBondContact O-N 3.03Å; M38-E55 HydrophobicContact CE-CB 4.44Å; M38-E55 HydrophobicContact CE-CG 4Å; M38-E55 HydrophobicContact CG-CB 4.2Å; M38-E55 HydrophobicContact CG-CG 4.49Å; M38-I56 PolarHBondContact N-O 3.38Å; M38-Y57 HydrophobicContact CB-CE1 4.41Å
39V85.3Confident85.1Confident41 Ų4166.6 Ų66.625%0.24835%0.348CS..THydrogen-bonded Turntrans-86.7-58-175.3175.60000112.4C37 Y57 C61 K65 L88C37-V39 PolarHBondContact O-N 3.49Å; C37-V39 VanDerWaalsContact O-N 3.13Å; C37-V39 PolarHBondContact SG-N 2.87Å; V39-Y57 HydrophobicContact CG2-CD1 3.57Å; V39-Y57 HydrophobicContact CG2-CE1 3.46Å; V39-Y57 VanDerWaalsContact CG2-CE1 3.46Å; V39-C61 HydrophobicContact CB-CB 4.07Å; V39-C61 HydrophobicContact CG1-CB 4.33Å; V39-C61 HydrophobicContact CG2-CB 4.36Å; V39-K65 HydrophobicContact CG2-CG 4.37Å; V39-L88 HydrophobicContact CG1-CD1 3.39Å; V39-L88 HydrophobicContact CG1-CD2 3.66Å; V39-L88 HydrophobicContact CG1-CG 4.14Å
40C87.8Confident85.2Confident58 Ų5867.2 Ų67.239%0.39235%0.354SS..THydrogen-bonded Turntrans-99.5-4.9-173.169.10000113.4C37 K42 C61C37-C40 VanDerWaalsContact CB-SG 3.5Å; C37-C40 VanDerWaalsContact SG-SG 3.69Å; C40-K42 PolarHBondContact O-N 3.11Å; C40-K42 WeakPolarHBondContact SG-CB 3.31Å; C40-C61 PolarHBondContact SG-SG 3.32Å
41R85.4Confident85.1Confident187 Ų18769.3 Ų69.371%0.70637%0.365SS*.  trans57.215.3-178.9-61.1-87.5-75.9-89-5.5114C37C37-R41 WeakPolarHBondContact O-CA 3.16Å; C37-R41 PolarHBondContact O-N 3.36Å
42K84Confident85.1Confident141 Ų14170.6 Ų70.661%0.61337%0.371SS*.PPolyproline II helixtrans-72.6139.3174.8-169.7-177.6-67.1-1680109.6L36 C37 C40 L44L36-K42 CarbonylContact C-O 3.48Å; L36-K42 WeakPolarHBondContact CA-O 3.36Å; C37-K42 PolarHBondContact N-O 2.92Å; C40-K42 PolarHBondContact O-N 3.11Å; C40-K42 WeakPolarHBondContact SG-CB 3.31Å; K42-L44 PolarHBondContact O-N 3.37Å
43N86.2Confident84.7Confident110 Ų11068.7 Ų68.759%0.58837%0.374SS*.BIsolated β-bridgetrans-55125.2168.2-61.781.3000109.9L36L36-N43 HydrophobicContact CD2-CB 4.12Å; L36-N43 VanDerWaalsContact CD2-CG 3.49Å; L36-N43 VanDerWaalsContact CD2-ND2 3.3Å; L36-N43 WeakPolarHBondContact CD2-ND2 3.31Å
44L85.6Confident84.4Confident16 Ų1672.2 Ų72.28%0.08438%0.382CS..PPolyproline II helixtrans-90.9155.8174.2-63.8176.2000108.9F35 C37 K42 V49 I56 C58F35-L44 HydrophobicContact CD1-CB 3.65Å; F35-L44 WeakPolarHBondContact CD1-O 3.47Å; F35-L44 HydrophobicContact CE1-CB 3.51Å; F35-L44 HydrophobicContact CG-CB 4.42Å; F35-L44 HydrophobicContact CZ-CB 4.22Å; F35-L44 PolarHBondContact O-N 3.4Å; C37-L44 HydrophobicContact CB-CD1 4.11Å; C37-L44 HydrophobicContact CB-CD2 4.1Å; C37-L44 HydrophobicContact CB-CG 4.19Å; K42-L44 PolarHBondContact O-N 3.37Å; L44-V49 HydrophobicContact CB-CB 4.38Å; L44-V49 HydrophobicContact CD1-CB 4.28Å; L44-V49 HydrophobicContact CD1-CG2 4Å; L44-I56 HydrophobicContact CD1-CB 4.19Å; L44-I56 HydrophobicContact CD1-CD1 4.33Å; L44-I56 HydrophobicContact CD1-CG1 4.39Å; L44-C58 VanDerWaalsContact CD2-CA 3.5Å; L44-C58 HydrophobicContact CD2-CB 3.61Å
45D82.9Confident84.3Confident69 Ų6974.6 Ų74.637%0.36939%0.39SS..  trans-118.6168.3167.861.9-89.4000108.2T47 T48 V49D45-T47 PolarHBondContact O-N 3.22Å; D45-T47 VanDerWaalsContact OD2-CA 3.24Å; D45-T47 WeakPolarHBondContact OD2-CA 3.36Å; D45-T47 WeakPolarHBondContact OD2-CB 3.24Å; D45-T47 PolarHBondContact OD2-N 2.84Å; D45-T47 PolarHBondContact OD2-OG1 2.78Å; D45-T48 VanDerWaalsContact CG-OG1 3.24Å; D45-T48 PolarHBondContact N-OG1 3.36Å; D45-T48 PolarHBondContact O-N 3.47Å; D45-T48 VanDerWaalsContact OD1-CB 3.31Å; D45-T48 WeakPolarHBondContact OD1-CB 3.49Å; D45-T48 WeakPolarHBondContact OD1-CG2 2.91Å; D45-T48 PolarHBondContact OD1-OG1 3.27Å; D45-T48 PolarHBondContact OD2-N 3Å; D45-V49 PolarHBondContact O-N 2.87Å
46S79.3Confident84.4Confident109 Ų10974.5 Ų74.576%0.76239%0.39SS*.THydrogen-bonded Turntrans-58.5-17.9-179.748.50000113.8
47T81.6Confident84.5Confident121 Ų12172.8 Ų72.874%0.74238%0.38SS*.THydrogen-bonded Turntrans-98.5-27.4-178-41.50000112.8D45D45-T47 PolarHBondContact O-N 3.22Å; D45-T47 VanDerWaalsContact OD2-CA 3.24Å; D45-T47 WeakPolarHBondContact OD2-CA 3.36Å; D45-T47 WeakPolarHBondContact OD2-CB 3.24Å; D45-T47 PolarHBondContact OD2-N 2.84Å; D45-T47 PolarHBondContact OD2-OG1 2.78Å
48T82Confident84.5Confident55 Ų5573.4 Ų73.434%0.33738%0.384SS..THydrogen-bonded Turntrans-101.4-5.3-175.564.90000115D45 K59D45-T48 VanDerWaalsContact CG-OG1 3.24Å; D45-T48 PolarHBondContact N-OG1 3.36Å; D45-T48 PolarHBondContact O-N 3.47Å; D45-T48 VanDerWaalsContact OD1-CB 3.31Å; D45-T48 WeakPolarHBondContact OD1-CB 3.49Å; D45-T48 WeakPolarHBondContact OD1-CG2 2.91Å; D45-T48 PolarHBondContact OD1-OG1 3.27Å; D45-T48 PolarHBondContact OD2-N 3Å; T48-K59 PolarHBondContact O-N 3.31Å
49V87Confident84.6Confident29 Ų2973.5 Ų73.518%0.17638%0.382CS..EExtended strand (participates in β ladder)trans-72.5139.517663.40000111.9F35 L44 D45 I51 I56 Y57F35-V49 HydrophobicContact CE1-CB 4.26Å; F35-V49 HydrophobicContact CE2-CG2 4.15Å; F35-V49 HydrophobicContact CZ-CB 3.72Å; F35-V49 HydrophobicContact CZ-CG1 3.94Å; F35-V49 HydrophobicContact CZ-CG2 3.71Å; L44-V49 HydrophobicContact CB-CB 4.38Å; L44-V49 HydrophobicContact CD1-CB 4.28Å; L44-V49 HydrophobicContact CD1-CG2 4Å; D45-V49 PolarHBondContact O-N 2.87Å; V49-I51 HydrophobicContact CG2-CG1 4.14Å; V49-I56 HydrophobicContact CG2-CB 4.27Å; V49-I56 HydrophobicContact CG2-CG2 4.31Å; V49-Y57 CarbonylContact C-O 3.57Å
50A88.4Confident84.6Confident19 Ų1975.5 Ų75.516%0.15740%0.398CS..EExtended strand (participates in β ladder)trans-130.7134.9166.900000108Y57 Y62A50-Y57 PolarHBondContact N-O 2.84Å; A50-Y57 WeakPolarHBondContact O-CA 3.42Å; A50-Y57 WeakPolarHBondContact O-CB 3.45Å; A50-Y57 PolarHBondContact O-N 3.3Å; A50-Y62 HydrophobicContact CB-CD1 4.32Å; A50-Y62 HydrophobicContact CB-CD2 3.73Å; A50-Y62 HydrophobicContact CB-CE2 4.46Å; A50-Y62 HydrophobicContact CB-CG 3.64Å
51I85.4Confident84.5Confident49 Ų4973.1 Ų73.125%0.25138%0.382SS..EExtended strand (participates in β ladder)trans-111.1135.8-173.8-52.3173000108.2C25 D26 V49 E55 I56C25-I51 HydrophobicContact CB-CD1 4.47Å; C25-I51 WeakPolarHBondContact SG-CD1 3.32Å; D26-I51 HydrophobicContact CB-CD1 3.18Å; V49-I51 HydrophobicContact CG2-CG1 4.14Å; I51-E55 WeakPolarHBondContact CA-O 3.22Å; I51-I56 HydrophobicContact CG1-CG2 4.39Å
52H84.9Confident84.7Confident45 Ų4567.5 Ų67.521%0.20836%0.361CS..EExtended strand (participates in β ladder)trans-141.3123175.7-163.3-74.3000108.5E54 E55 Y57 Y62 Y66H52-E54 PolarHBondContact O-N 3.46Å; H52-E54 VanDerWaalsContact O-N 3.17Å; H52-E55 PolarHBondContact N-O 3.4Å; H52-E55 PolarHBondContact O-N 3.42Å; H52-Y57 HydrophobicContact CB-CD2 4.11Å; H52-Y57 HydrophobicContact CB-CE2 3.91Å; H52-Y62 HydrophobicContact CB-CD2 4.29Å; H52-Y62 HydrophobicContact CB-CE2 3.87Å; H52-Y62 AromaticContact CD2-CE2 3.62Å; H52-Y66 HydrophobicContact CB-CD2 4.25Å; H52-Y66 HydrophobicContact CB-CE2 3.81Å; H52-Y66 AromaticContact CD2-CD1 3.61Å; H52-Y66 AromaticContact CD2-CD2 3.62Å; H52-Y66 AromaticContact CD2-CE1 3.76Å; H52-Y66 AromaticContact CD2-CE2 3.79Å; H52-Y66 AromaticContact CD2-CG 3.52Å; H52-Y66 AromaticContact CD2-CZ 3.84Å; H52-Y66 AromaticContact CE1-CD1 3.65Å; H52-Y66 AromaticContact CE1-CE1 3.27Å; H52-Y66 WeakPolarHBondContact CE1-CE1 3.48Å; H52-Y66 AromaticContact CE1-CZ 3.69Å; H52-Y66 AromaticContact CG-CD2 3.9Å; H52-Y66 AromaticContact CG-CE1 3.86Å; H52-Y66 AromaticContact CG-CE2 3.59Å; H52-Y66 AromaticContact CG-CZ 3.54Å; H52-Y66 AromaticContact ND1-CE1 3.55Å; H52-Y66 AromaticContact ND1-CE2 3.99Å; H52-Y66 AromaticContact ND1-CZ 3.43Å; H52-Y66 AromaticContact NE2-CD1 3.23Å; H52-Y66 WeakPolarHBondContact NE2-CD1 3.33Å; H52-Y66 AromaticContact NE2-CE1 3.39Å; H52-Y66 WeakPolarHBondContact NE2-CE1 3.42Å; H52-Y66 AromaticContact NE2-CG 3.64Å; H52-Y66 AromaticContact NE2-CZ 3.92Å
53D76.3Confident84.7Confident133 Ų13360.8 Ų60.871%0.71133%0.332SS*.THydrogen-bonded Turntrans37.757.9175.5-63.3-58.4000114.3E55D53-E55 VanDerWaalsContact C-N 3.31Å; D53-E55 PolarHBondContact O-N 2.87Å
54E78.2Confident84.4Confident159 Ų15959 Ų5974%0.74332%0.319SS*.THydrogen-bonded Turntrans76.5-0.4179.1-45.1-176.8127.500116.9R28 H52R28-E54 VanDerWaalsContact NH1-C 3.29Å; R28-E54 VanDerWaalsContact NH1-CA 3.35Å; R28-E54 PolarHBondContact NH1-O 2.9Å; H52-E54 PolarHBondContact O-N 3.46Å; H52-E54 VanDerWaalsContact O-N 3.17Å
55E82.7Confident84.1Confident77 Ų7760.8 Ų60.836%0.3633%0.327SS..EExtended strand (participates in β ladder)trans-110.5149.6176.7-65.3-16815100113M38 I51 H52 D53 Y57M38-E55 HydrophobicContact CE-CB 4.44Å; M38-E55 HydrophobicContact CE-CG 4Å; M38-E55 HydrophobicContact CG-CB 4.2Å; M38-E55 HydrophobicContact CG-CG 4.49Å; I51-E55 WeakPolarHBondContact CA-O 3.22Å; H52-E55 PolarHBondContact N-O 3.4Å; H52-E55 PolarHBondContact O-N 3.42Å; D53-E55 VanDerWaalsContact C-N 3.31Å; D53-E55 PolarHBondContact O-N 2.87Å; E55-Y57 HydrophobicContact CB-CD2 4.36Å; E55-Y57 HydrophobicContact CB-CE2 3.55Å; E55-Y57 PolarHBondContact OE2-OH 3.46Å
56I87.4Confident84.2Confident4 Ų461.9 Ų61.92%0.02133%0.326CS..EExtended strand (participates in β ladder)trans-104.8129.117959.2170.8000111.7F30 F35 L36 M38 L44 V49 I51F30-I56 HydrophobicContact CD1-CD1 4.28Å; F30-I56 HydrophobicContact CE1-CD1 4.22Å; F30-I56 HydrophobicContact CE1-CG2 4.4Å; F30-I56 HydrophobicContact CE2-CG2 4.26Å; F30-I56 HydrophobicContact CZ-CG2 3.88Å; F35-I56 HydrophobicContact CD2-CD1 3.76Å; F35-I56 HydrophobicContact CE2-CD1 4.17Å; F35-I56 HydrophobicContact CG-CD1 4.45Å; L36-I56 VanDerWaalsContact O-CD1 3.26Å; L36-I56 WeakPolarHBondContact O-CD1 3.4Å; L36-I56 WeakPolarHBondContact O-CG1 3.39Å; M38-I56 PolarHBondContact N-O 3.38Å; L44-I56 HydrophobicContact CD1-CB 4.19Å; L44-I56 HydrophobicContact CD1-CD1 4.33Å; L44-I56 HydrophobicContact CD1-CG1 4.39Å; V49-I56 HydrophobicContact CG2-CB 4.27Å; V49-I56 HydrophobicContact CG2-CG2 4.31Å; I51-I56 HydrophobicContact CG1-CG2 4.39Å
57Y89.7Confident84Confident8 Ų857 Ų573%0.03129%0.292CS..EExtended strand (participates in β ladder)trans-125.7153.8-176.2-65.2-86.3000111.4M38 V39 V49 A50 H52 E55 Y66M38-Y57 HydrophobicContact CB-CE1 4.41Å; V39-Y57 HydrophobicContact CG2-CD1 3.57Å; V39-Y57 HydrophobicContact CG2-CE1 3.46Å; V39-Y57 VanDerWaalsContact CG2-CE1 3.46Å; V49-Y57 CarbonylContact C-O 3.57Å; A50-Y57 PolarHBondContact N-O 2.84Å; A50-Y57 WeakPolarHBondContact O-CA 3.42Å; A50-Y57 WeakPolarHBondContact O-CB 3.45Å; A50-Y57 PolarHBondContact O-N 3.3Å; H52-Y57 HydrophobicContact CB-CD2 4.11Å; H52-Y57 HydrophobicContact CB-CE2 3.91Å; E55-Y57 HydrophobicContact CB-CD2 4.36Å; E55-Y57 HydrophobicContact CB-CE2 3.55Å; E55-Y57 PolarHBondContact OE2-OH 3.46Å; Y57-Y66 HydrophobicContact CD2-CE2 4.34Å; Y57-Y66 HydrophobicContact CE1-CE2 4.44Å; Y57-Y66 AromaticContact CE2-CE2 3.87Å; Y57-Y66 HydrophobicContact CE2-CE2 3.87Å; Y57-Y66 AromaticContact CZ-CE2 3.93Å; Y57-Y66 PolarHBondContact OH-OH 3.03Å
58C89.7Confident83.6Confident14 Ų1454.2 Ų54.210%0.09528%0.277CS..EExtended strand (participates in β ladder)trans-74.2145.7164.189.60000109.3C37 L44 S60 C61 Y62C37-C58 HydrophobicContact CB-CB 4Å; C37-C58 PolarHBondContact SG-N 2.08Å; L44-C58 VanDerWaalsContact CD2-CA 3.5Å; L44-C58 HydrophobicContact CD2-CB 3.61Å; C58-S60 PolarHBondContact O-N 3.3Å; C58-S60 VanDerWaalsContact O-N 3.1Å; C58-C61 HydrophobicContact CB-CB 4.1Å; C58-C61 WeakPolarHBondContact CB-SG 3.49Å; C58-C61 CarbonylContact O-C 3.53Å; C58-C61 WeakPolarHBondContact O-CA 3.28Å; C58-C61 VanDerWaalsContact O-CB 3.32Å; C58-C61 WeakPolarHBondContact O-CB 3.43Å; C58-C61 PolarHBondContact O-N 3.37Å; C58-C61 WeakPolarHBondContact SG-CB 3.28Å; C58-C61 PolarHBondContact SG-N 2.84Å; C58-C61 CovalentContact SG-SG 2.08Å; C58-C61 PolarHBondContact SG-SG 3.08Å; C58-Y62 PolarHBondContact O-N 3.07Å
59K87.1Confident83Confident99 Ų9957.5 Ų57.543%0.4329%0.286SS..Hα-helixtrans-47.6-42.5177.4-166.5-179-161.5-179.10113.5T48 G63 Q75T48-K59 PolarHBondContact O-N 3.31Å; K59-G63 PolarHBondContact O-N 2.86Å; K59-Q75 VanDerWaalsContact NZ-CD 3.26Å
60S85.2Confident81.9Confident83 Ų8360 Ų6058%0.5832%0.318SS*.Hα-helixtrans-66.2-37.4176.4-47.40000112.6C58 K64C58-S60 PolarHBondContact O-N 3.3Å; C58-S60 VanDerWaalsContact O-N 3.1Å; S60-K64 WeakPolarHBondContact O-CB 3.33Å; S60-K64 WeakPolarHBondContact O-CG 3.05Å; S60-K64 PolarHBondContact O-N 2.71Å
61C86.4Confident80.4Confident8 Ų867.4 Ų67.45%0.05434%0.343CS..Hα-helixtrans-74-43.9-178.4-51.10000110.4C37 V39 C40 C58 G63 K64 K65C37-C61 PolarHBondContact SG-SG 2.89Å; V39-C61 HydrophobicContact CB-CB 4.07Å; V39-C61 HydrophobicContact CG1-CB 4.33Å; V39-C61 HydrophobicContact CG2-CB 4.36Å; C40-C61 PolarHBondContact SG-SG 3.32Å; C58-C61 HydrophobicContact CB-CB 4.1Å; C58-C61 WeakPolarHBondContact CB-SG 3.49Å; C58-C61 CarbonylContact O-C 3.53Å; C58-C61 WeakPolarHBondContact O-CA 3.28Å; C58-C61 VanDerWaalsContact O-CB 3.32Å; C58-C61 WeakPolarHBondContact O-CB 3.43Å; C58-C61 PolarHBondContact O-N 3.37Å; C58-C61 WeakPolarHBondContact SG-CB 3.28Å; C58-C61 PolarHBondContact SG-N 2.84Å; C58-C61 CovalentContact SG-SG 2.08Å; C58-C61 PolarHBondContact SG-SG 3.08Å; C61-G63 VanDerWaalsContact C-N 3.35Å; C61-K64 CarbonylContact O-C 3.6Å; C61-K64 PolarHBondContact O-N 3.1Å; C61-K64 VanDerWaalsContact O-N 3.17Å; C61-K65 WeakPolarHBondContact O-CB 3.21Å; C61-K65 VanDerWaalsContact O-CG 3.32Å; C61-K65 WeakPolarHBondContact O-CG 3.21Å; C61-K65 PolarHBondContact O-N 2.9Å
62Y87.7Confident78.9Confident69 Ų6966.3 Ų66.327%0.27134%0.344SS..Hα-helixtrans-56.8-49.6172.4-178.6-88.3000110.5A50 H52 C58 K64 K65 Y66 G67A50-Y62 HydrophobicContact CB-CD1 4.32Å; A50-Y62 HydrophobicContact CB-CD2 3.73Å; A50-Y62 HydrophobicContact CB-CE2 4.46Å; A50-Y62 HydrophobicContact CB-CG 3.64Å; H52-Y62 HydrophobicContact CB-CD2 4.29Å; H52-Y62 HydrophobicContact CB-CE2 3.87Å; H52-Y62 AromaticContact CD2-CE2 3.62Å; C58-Y62 PolarHBondContact O-N 3.07Å; Y62-K64 VanDerWaalsContact C-N 3.31Å; Y62-K64 PolarHBondContact O-N 3.02Å; Y62-K65 PolarHBondContact O-N 2.94Å; Y62-Y66 AromaticContact CD2-CD2 3.8Å; Y62-Y66 HydrophobicContact CD2-CD2 3.8Å; Y62-Y66 HydrophobicContact CD2-CE2 4.5Å; Y62-Y66 AromaticContact CE2-CD2 3.93Å; Y62-Y66 HydrophobicContact CE2-CD2 3.93Å; Y62-Y66 HydrophobicContact CE2-CG 4.42Å; Y62-Y66 HydrophobicContact CG-CD2 4.37Å; Y62-Y66 PolarHBondContact O-N 2.82Å; Y62-G67 PolarHBondContact O-N 2.8Å
63G84.4Confident77.5Confident1 Ų168.6 Ų68.61%0.0135%0.352CS..Hα-helixtrans-57.2-41.4173.400000114.2K59 C61 K65 G67K59-G63 PolarHBondContact O-N 2.86Å; C61-G63 VanDerWaalsContact C-N 3.35Å; G63-K65 VanDerWaalsContact C-N 3.31Å; G63-K65 PolarHBondContact O-N 2.79Å; G63-G67 WeakPolarHBondContact O-CA 3.48Å; G63-G67 PolarHBondContact O-N 2.87Å
64K79.8Confident76.4Confident72 Ų7263.6 Ų63.631%0.31333%0.331SS..Hα-helixtrans-71.4-19.2174.8-74.3178-175.6-154.50114.1S60 C61 Y62 K69 N81 D83S60-K64 WeakPolarHBondContact O-CB 3.33Å; S60-K64 WeakPolarHBondContact O-CG 3.05Å; S60-K64 PolarHBondContact O-N 2.71Å; C61-K64 CarbonylContact O-C 3.6Å; C61-K64 PolarHBondContact O-N 3.1Å; C61-K64 VanDerWaalsContact O-N 3.17Å; Y62-K64 VanDerWaalsContact C-N 3.31Å; Y62-K64 PolarHBondContact O-N 3.02Å; K64-K69 VanDerWaalsContact C-NZ 3.32Å; K64-K69 PolarHBondContact O-NZ 3.31Å; K64-N81 WeakPolarHBondContact CE-OD1 2.98Å; K64-N81 PolarHBondContact NZ-OD1 3.02Å; K64-D83 IonicContact NZ-OD2 3.75Å
65K79.9Confident75.3Confident54 Ų5462.3 Ų62.324%0.23533%0.325CS..Hα-helixtrans-98.3-55.8178.9-69.9-76.4-73.5-1640111.1V39 C61 Y62 G63 K69 I90V39-K65 HydrophobicContact CG2-CG 4.37Å; C61-K65 WeakPolarHBondContact O-CB 3.21Å; C61-K65 VanDerWaalsContact O-CG 3.32Å; C61-K65 WeakPolarHBondContact O-CG 3.21Å; C61-K65 PolarHBondContact O-N 2.9Å; Y62-K65 PolarHBondContact O-N 2.94Å; G63-K65 VanDerWaalsContact C-N 3.31Å; G63-K65 PolarHBondContact O-N 2.79Å; K65-K69 WeakPolarHBondContact O-CE 2.97Å; K65-I90 HydrophobicContact CD-CD1 3.34Å; K65-I90 HydrophobicContact CD-CG1 3.57Å
66Y84.7Confident74Confident92 Ų9261.2 Ų61.236%0.36133%0.334SS..Hα-helixtrans-109.7-8-170.9-54.4-74.7000114H52 Y57 Y62H52-Y66 HydrophobicContact CB-CD2 4.25Å; H52-Y66 HydrophobicContact CB-CE2 3.81Å; H52-Y66 AromaticContact CD2-CD1 3.61Å; H52-Y66 AromaticContact CD2-CD2 3.62Å; H52-Y66 AromaticContact CD2-CE1 3.76Å; H52-Y66 AromaticContact CD2-CE2 3.79Å; H52-Y66 AromaticContact CD2-CG 3.52Å; H52-Y66 AromaticContact CD2-CZ 3.84Å; H52-Y66 AromaticContact CE1-CD1 3.65Å; H52-Y66 AromaticContact CE1-CE1 3.27Å; H52-Y66 WeakPolarHBondContact CE1-CE1 3.48Å; H52-Y66 AromaticContact CE1-CZ 3.69Å; H52-Y66 AromaticContact CG-CD2 3.9Å; H52-Y66 AromaticContact CG-CE1 3.86Å; H52-Y66 AromaticContact CG-CE2 3.59Å; H52-Y66 AromaticContact CG-CZ 3.54Å; H52-Y66 AromaticContact ND1-CE1 3.55Å; H52-Y66 AromaticContact ND1-CE2 3.99Å; H52-Y66 AromaticContact ND1-CZ 3.43Å; H52-Y66 AromaticContact NE2-CD1 3.23Å; H52-Y66 WeakPolarHBondContact NE2-CD1 3.33Å; H52-Y66 AromaticContact NE2-CE1 3.39Å; H52-Y66 WeakPolarHBondContact NE2-CE1 3.42Å; H52-Y66 AromaticContact NE2-CG 3.64Å; H52-Y66 AromaticContact NE2-CZ 3.92Å; Y57-Y66 HydrophobicContact CD2-CE2 4.34Å; Y57-Y66 HydrophobicContact CE1-CE2 4.44Å; Y57-Y66 AromaticContact CE2-CE2 3.87Å; Y57-Y66 HydrophobicContact CE2-CE2 3.87Å; Y57-Y66 AromaticContact CZ-CE2 3.93Å; Y57-Y66 PolarHBondContact OH-OH 3.03Å; Y62-Y66 AromaticContact CD2-CD2 3.8Å; Y62-Y66 HydrophobicContact CD2-CD2 3.8Å; Y62-Y66 HydrophobicContact CD2-CE2 4.5Å; Y62-Y66 AromaticContact CE2-CD2 3.93Å; Y62-Y66 HydrophobicContact CE2-CD2 3.93Å; Y62-Y66 HydrophobicContact CE2-CG 4.42Å; Y62-Y66 HydrophobicContact CG-CD2 4.37Å; Y62-Y66 PolarHBondContact O-N 2.82Å
67G76.6Confident72.4Confident5 Ų566.9 Ų66.95%0.05238%0.381CS..SBendtrans-66.7153.1175.200000112.5Y62 G63 K69Y62-G67 PolarHBondContact O-N 2.8Å; G63-G67 WeakPolarHBondContact O-CA 3.48Å; G63-G67 PolarHBondContact O-N 2.87Å; G67-K69 WeakPolarHBondContact O-CE 3.35Å; G67-K69 PolarHBondContact O-N 2.63Å
68P72.8Confident70.8Confident64 Ų6469.6 Ų69.642%0.41641%0.412SS..  trans-45.7122.5175.617.5-33.6000111.4Y71 Y73P68-Y71 HydrophobicContact CB-CE1 3.94Å; P68-Y71 HydrophobicContact CG-CE1 4.38Å; P68-Y73 VanDerWaalsContact CD-CE2 3.49Å; P68-Y73 HydrophobicContact CG-CD2 3.86Å; P68-Y73 HydrophobicContact CG-CE2 3.99Å
69K69.5Low69.2Low124 Ų12472.5 Ų72.554%0.53943%0.43SS..SBendtrans-88.6124.5174.6-53.7-57.6179.4178.90107.9K64 K65 G67K64-K69 VanDerWaalsContact C-NZ 3.32Å; K64-K69 PolarHBondContact O-NZ 3.31Å; K65-K69 WeakPolarHBondContact O-CE 2.97Å; G67-K69 WeakPolarHBondContact O-CE 3.35Å; G67-K69 PolarHBondContact O-N 2.63Å
70G62.6Low67.7Low82 Ų8273.7 Ų73.785%0.84544%0.44SS*.SBendtrans125.5-6.417300000116.3
71Y57.4Low66.4Low173 Ų17372.5 Ų72.568%0.67843%0.427SS*.SBendtrans-153.3136163.167.6-81.5000108.4P68 Y73P68-Y71 HydrophobicContact CB-CE1 3.94Å; P68-Y71 HydrophobicContact CG-CE1 4.38Å; Y71-Y73 PolarHBondContact O-N 3.06Å
72G54.9Low64.9Low26 Ų2679.1 Ų79.127%0.26846%0.459SS..  trans-47124.8-160.600000116.1G74G72-G74 PolarHBondContact O-N 3.16Å
73Y54Low63.6Low94 Ų9480.3 Ų80.337%0.36947%0.47SS..  trans-80.676172-151.8-91.4000109.7P68 Y71P68-Y73 VanDerWaalsContact CD-CE2 3.49Å; P68-Y73 HydrophobicContact CG-CD2 3.86Å; P68-Y73 HydrophobicContact CG-CE2 3.99Å; Y71-Y73 PolarHBondContact O-N 3.06Å
74G54.8Low62.3Low27 Ų2790.2 Ų90.228%0.27851%0.507SS..  trans-115.2122.5171.400000110G72 G76 T79G72-G74 PolarHBondContact O-N 3.16Å; G74-G76 PolarHBondContact O-N 3Å; G74-T79 WeakPolarHBondContact CA-O 3.19Å; G74-T79 WeakPolarHBondContact CA-OG1 3.09Å
75Q54.6Low61.4Low133 Ų13387.3 Ų87.362%0.62150%0.498SS*.SBendtrans-76.1109.9157.8-70.3-147.9-1300107.2K59 T79K59-Q75 VanDerWaalsContact NZ-CD 3.26Å; Q75-T79 PolarHBondContact O-OG1 3.26Å
76G55.9Low60.4Low53 Ų5391.3 Ų91.355%0.54652%0.517SS..SBendtrans108.4154.4177.400000114G74 G78G74-G76 PolarHBondContact O-N 3Å; G76-G78 PolarHBondContact O-N 2.98Å
77A53.3Low59.3Low123 Ų12398.8 Ų98.8100%1.01754%0.544SS*.THydrogen-bonded Turntrans-68.523.2-173.400000115.5
78G56.5Low58.4Low65 Ų65102 Ų10267%0.6756%0.56SS**THydrogen-bonded Turntrans-154.65.2-174.600000116.8G76G76-G78 PolarHBondContact O-N 2.98Å
79T55Low57.6Low76 Ų76102.1 Ų102.147%0.46657%0.573SS.*  trans-116.757.9-176.160.10000112.2G74 Q75 N81G74-T79 WeakPolarHBondContact CA-O 3.19Å; G74-T79 WeakPolarHBondContact CA-OG1 3.09Å; Q75-T79 PolarHBondContact O-OG1 3.26Å; T79-N81 PolarHBondContact O-N 3.28Å
80L55.6Low57.1Low124 Ų12498.2 Ų98.265%0.64956%0.558SS**  trans-77.487.5176.4-44.3-172.6000109.5
81N57.6Low56.7Low58 Ų58103.4 Ų103.431%0.3156%0.557SS.*  trans-88.5111.7174.8-171.5-88.4000109.5K64 T79 D83K64-N81 WeakPolarHBondContact CE-OD1 2.98Å; K64-N81 PolarHBondContact NZ-OD1 3.02Å; T79-N81 PolarHBondContact O-N 3.28Å; N81-D83 VanDerWaalsContact C-N 3.3Å; N81-D83 PolarHBondContact ND2-OD2 2.7Å; N81-D83 WeakPolarHBondContact OD1-CB 3.4Å; N81-D83 PolarHBondContact OD1-N 3.29Å; N81-D83 PolarHBondContact OD1-OD2 2.91Å
82M55.8Low56.5Low146 Ų146100 Ų10072%0.71956%0.556SS**  trans-89.811.7179.1-61.2-65-175.900112.7R84M82-R84 PolarHBondContact O-N 2.92Å
83D59.3Low56.4Low95 Ų95107.3 Ų107.351%0.50858%0.583SS.*  trans-67.1109.1-177.4-67.6-60.5000109.3K64 N81 G85K64-D83 IonicContact NZ-OD2 3.75Å; N81-D83 VanDerWaalsContact C-N 3.3Å; N81-D83 PolarHBondContact ND2-OD2 2.7Å; N81-D83 WeakPolarHBondContact OD1-CB 3.4Å; N81-D83 PolarHBondContact OD1-N 3.29Å; N81-D83 PolarHBondContact OD1-OD2 2.91Å; D83-G85 PolarHBondContact O-N 3.06Å
84R58.9Low56.1Low209 Ų209108.3 Ų108.379%0.78960%0.604SS**  trans-63.4-1.1170.9-83.7-176.2173.8135.8-0.6113.7M82 E86M82-R84 PolarHBondContact O-N 2.92Å; R84-E86 PolarHBondContact O-N 3.3Å
85G59.3Low55.9Low11 Ų11113.6 Ų113.611%0.11363%0.63CS.*  trans68.918.2175.100000113.6D83 R87 L88 I90D83-G85 PolarHBondContact O-N 3.06Å; G85-R87 PolarHBondContact O-N 3.3Å; G85-L88 WeakPolarHBondContact O-CB 3.1Å; G85-L88 PolarHBondContact O-N 2.68Å; G85-I90 WeakPolarHBondContact O-CD1 3.39Å
86E59.8Low55.6Low137 Ų137115.2 Ų115.264%0.6464%0.638SS**G310 helixtrans-48.6-37.5177.2-126.499.7-167.100112.3R84 L88 G89R84-E86 PolarHBondContact O-N 3.3Å; E86-L88 PolarHBondContact O-N 3.18Å; E86-L88 VanDerWaalsContact O-N 3.16Å; E86-G89 PolarHBondContact O-N 2.78Å
87R60.4Low55.4Low249 Ų249118.5 Ų118.594%0.9465%0.65SS**G310 helixtrans-64.6-14.2177.2-80.7177.661.2106.3-0.6115G85G85-R87 PolarHBondContact O-N 3.3Å
88L57.9Low55.2Low73 Ų73119.9 Ų119.938%0.38264%0.635SS.*G310 helixtrans-104.416.8-177.7-60.6175.9000112.5V39 G85 E86 I90V39-L88 HydrophobicContact CG1-CD1 3.39Å; V39-L88 HydrophobicContact CG1-CD2 3.66Å; V39-L88 HydrophobicContact CG1-CG 4.14Å; G85-L88 WeakPolarHBondContact O-CB 3.1Å; G85-L88 PolarHBondContact O-N 2.68Å; E86-L88 PolarHBondContact O-N 3.18Å; E86-L88 VanDerWaalsContact O-N 3.16Å; L88-I90 HydrophobicContact CB-CD1 3.91Å; L88-I90 HydrophobicContact CB-CG1 4.22Å; L88-I90 HydrophobicContact CD1-CD1 4.45Å; L88-I90 PolarHBondContact O-N 3.05Å; L88-I90 VanDerWaalsContact O-N 3.14Å
89G57.6Low54.7Low67 Ų67126.5 Ų126.569%0.69164%0.64SS**THydrogen-bonded Turntrans6616.117600000114.1E86 K91E86-G89 PolarHBondContact O-N 2.78Å; G89-K91 VanDerWaalsContact C-N 3.35Å; G89-K91 PolarHBondContact O-N 2.74Å
90I57.6Low54.5Low41 Ų41126.1 Ų126.121%0.2164%0.638CS.*  trans-76.692.6175-48.7144.2000106.2K65 G85 L88 P92K65-I90 HydrophobicContact CD-CD1 3.34Å; K65-I90 HydrophobicContact CD-CG1 3.57Å; G85-I90 WeakPolarHBondContact O-CD1 3.39Å; L88-I90 HydrophobicContact CB-CD1 3.91Å; L88-I90 HydrophobicContact CB-CG1 4.22Å; L88-I90 HydrophobicContact CD1-CD1 4.45Å; L88-I90 PolarHBondContact O-N 3.05Å; L88-I90 VanDerWaalsContact O-N 3.14Å; I90-P92 WeakPolarHBondContact O-CD 3.47Å
91K53.9Low54.3Low192 Ų192126.4 Ų126.484%0.83565%0.645SS**  trans-64116.7160-80.6175159.41790106G89 E93G89-K91 VanDerWaalsContact C-N 3.35Å; G89-K91 PolarHBondContact O-N 2.74Å; K91-E93 VanDerWaalsContact C-N 3.32Å; K91-E93 PolarHBondContact O-N 3.27Å
92P54.3Low54Low102 Ų102128.5 Ų128.566%0.66266%0.66SS**  trans-62.7104.8165.427-29.9000105.8I90 S94I90-P92 WeakPolarHBondContact O-CD 3.47Å; P92-S94 PolarHBondContact O-N 3.28Å
93E51.6Low53.9Low179 Ų179126.8 Ų126.884%0.83665%0.654SS**  trans-50132.7154.1-106.1176.59200106K91 V95K91-E93 VanDerWaalsContact C-N 3.32Å; K91-E93 PolarHBondContact O-N 3.27Å; E93-V95 PolarHBondContact O-N 3.03Å
94S48Very low53.7Low114 Ų114127 Ų12780%0.79766%0.661SS**  trans-59.483.3-173.452.40000110P92 Q96P92-S94 PolarHBondContact O-N 3.28Å; S94-Q96 PolarHBondContact O-N 2.64Å
95V50.9Low53.1Low138 Ų138121.9 Ų121.984%0.83665%0.649SS**  trans-62.8111.2161.9-175.90000103.3E93E93-V95 PolarHBondContact O-N 3.03Å
96Q49.6Very low52.5Low168 Ų168126.1 Ų126.179%0.78567%0.673SS**  trans-44.4134.6178.9-68.4-1673.100108.2S94 H98S94-Q96 PolarHBondContact O-N 2.64Å; Q96-H98 PolarHBondContact O-N 2.73Å
97P50.3Low52Low121 Ų121122.9 Ų122.979%0.78667%0.665SS**  trans-50.4127172.722.6-31.7000106.6R99P97-R99 VanDerWaalsContact C-N 3.26Å; P97-R99 PolarHBondContact O-N 3.03Å
98H49.6Very low51.7Low153 Ų153119.5 Ų119.571%0.70866%0.657SS**  trans-51.4104.1167.6165-88000105.7Q96 P100Q96-H98 PolarHBondContact O-N 2.73Å; H98-P100 WeakPolarHBondContact O-CD 3.41Å
99R46.1Very low51.4Low203 Ų203125.4 Ų125.477%0.76668%0.681SS**  trans-58.6114165.5-179.1-179.7-179-157.61.6102.9P97 T101P97-R99 VanDerWaalsContact C-N 3.26Å; P97-R99 PolarHBondContact O-N 3.03Å; R99-T101 PolarHBondContact O-N 3.03Å
100P49.8Very low51.2Low68 Ų68126.2 Ų126.244%0.44268%0.68SS.*  trans-51.4128171.422.7-30.3000105.9H98 T102H98-P100 WeakPolarHBondContact O-CD 3.41Å; P100-T102 HydrophobicContact CB-CG2 3.8Å; P100-T102 HydrophobicContact CG-CG2 4.36Å; P100-T102 PolarHBondContact O-N 2.91Å
101T51.9Low51.2Low130 Ų130131 Ų13180%0.79870%0.702SS**  trans-68.247.2160.6-172.60000108.9R99 N103R99-T101 PolarHBondContact O-N 3.03Å; T101-N103 PolarHBondContact O-N 3.14Å
102T52.1Low51.1Low102 Ų102129.4 Ų129.463%0.62670%0.695SS**  trans-75.581.315258.80000103.5P100 P104P100-T102 HydrophobicContact CB-CG2 3.8Å; P100-T102 HydrophobicContact CG-CG2 4.36Å; P100-T102 PolarHBondContact O-N 2.91Å; T102-P104 WeakPolarHBondContact O-CD 3.44Å
103N52.7Low51Low110 Ų110135.7 Ų135.759%0.58871%0.707SS**  trans-54.6112.7167-171.47000106.9T101 N105T101-N103 PolarHBondContact O-N 3.14Å; N103-N105 VanDerWaalsContact CG-CB 3.41Å; N103-N105 WeakPolarHBondContact ND2-CB 3.41Å; N103-N105 PolarHBondContact O-N 3.28Å; N103-N105 WeakPolarHBondContact OD1-CB 3.09Å; N103-N105 PolarHBondContact OD1-N 2.99Å
104P55.4Low51Low101 Ų101130.6 Ų130.666%0.65670%0.703SS**  trans-76.59.4171.634.8-31.8000110.6T102 T106T102-P104 WeakPolarHBondContact O-CD 3.44Å; P104-T106 PolarHBondContact O-N 3Å
105N46.2Very low51.4Low101 Ų101128.6 Ų128.654%0.5470%0.701SS.*  trans-67.289.2167.8-164.3-16.9000108.4N103 S107N103-N105 VanDerWaalsContact CG-CB 3.41Å; N103-N105 WeakPolarHBondContact ND2-CB 3.41Å; N103-N105 PolarHBondContact O-N 3.28Å; N103-N105 WeakPolarHBondContact OD1-CB 3.09Å; N103-N105 PolarHBondContact OD1-N 2.99Å; N105-S107 PolarHBondContact O-N 2.83Å; N105-S107 PolarHBondContact OD1-N 2.97Å
106T47.9Very low52Low100 Ų100125.5 Ų125.561%0.61369%0.689SS**  trans-59.172.4155.557.90000107.8P104 K108P104-T106 PolarHBondContact O-N 3Å; T106-K108 VanDerWaalsContact C-N 3.27Å; T106-K108 PolarHBondContact O-N 2.91Å
107S49.1Very low53.2Low68 Ų68121.4 Ų121.448%0.47667%0.67SS.*  trans-66100.916250.40000105.2N105 F109 A110N105-S107 PolarHBondContact O-N 2.83Å; N105-S107 PolarHBondContact OD1-N 2.97Å; S107-F109 PolarHBondContact O-N 2.58Å; S107-A110 PolarHBondContact O-N 3.36Å
108K52.5Low54.7Low178 Ų178122.9 Ų122.977%0.77466%0.664SS**THydrogen-bonded Turntrans-51.59.5-178.8-84.5178.2168.6178.20115.6T106T106-K108 VanDerWaalsContact C-N 3.27Å; T106-K108 PolarHBondContact O-N 2.91Å
109F53.5Low56.4Low198 Ų198115.6 Ų115.687%0.86863%0.631SS**THydrogen-bonded Turntrans-118.3-7.2-173.1-102.3-92.8000115S107S107-F109 PolarHBondContact O-N 2.58Å
110A53.4Low58Low83 Ų83108.9 Ų108.969%0.68662%0.615SS**SBendtrans-99.2-3.8179.100000115S107 K112S107-A110 PolarHBondContact O-N 3.36Å; A110-K112 VanDerWaalsContact C-N 3.35Å; A110-K112 PolarHBondContact O-N 2.97Å
111Q56.6Low59.4Low141 Ų141110.7 Ų110.766%0.65961%0.613SS**  trans-85.919.3-170.2-81147.9-49.900116.1
112K51.4Low61Low160 Ų160107.1 Ų107.170%0.69659%0.593SS**SBendtrans-106.1-21.2-160.8-63.3-95.8178.7164.30116.4A110A110-K112 VanDerWaalsContact C-N 3.35Å; A110-K112 PolarHBondContact O-N 2.97Å
113Y52.1Low62.3Low233 Ų233104.8 Ų104.891%0.91459%0.588SS**SBendtrans-150.194.8-174.2-78.5-87.1000113.2
114G51.2Low63.6Low72 Ų72104.2 Ų104.274%0.74259%0.585SS**  trans151.778.9170.900000110.2A116G114-A116 PolarHBondContact O-N 3.42Å
115G56.5Low64.9Low73 Ų73101.3 Ų101.375%0.75357%0.567SS**  trans-54.999.6-178.200000110.9E117G115-E117 VanDerWaalsContact C-N 3.27Å; G115-E117 WeakPolarHBondContact O-CG 3.21Å; G115-E117 PolarHBondContact O-N 2.97Å
116A63.6Low66.6Low73 Ų7397 Ų9760%0.60355%0.545SS*.  trans-67.194.3171.800000106.7G114 K118G114-A116 PolarHBondContact O-N 3.42Å; A116-K118 PolarHBondContact O-N 3.19Å
117E74.5Confident68.1Low81 Ų8199.8 Ų99.838%0.37955%0.545SS..PPolyproline II helixtrans-65.3127.8-179.1-38.5-174.5102.300108G115 V126 K131 P138G115-E117 VanDerWaalsContact C-N 3.27Å; G115-E117 WeakPolarHBondContact O-CG 3.21Å; G115-E117 PolarHBondContact O-N 2.97Å; E117-V126 WeakPolarHBondContact O-CB 3.32Å; E117-V126 PolarHBondContact O-N 2.99Å; E117-K131 IonicContact OE1-NZ 3.89Å; E117-K131 WeakPolarHBondContact OE2-CD 3.32Å; E117-K131 WeakPolarHBondContact OE2-CE 3.38Å; E117-K131 IonicContact OE2-NZ 2.63Å; E117-K131 PolarHBondContact OE2-NZ 2.08Å; E117-P138 HydrophobicContact CB-CB 3.62Å; E117-P138 HydrophobicContact CB-CG 3.39Å
118K82.4Confident69.5Low152 Ų152101.1 Ų101.166%0.66156%0.56SS**BIsolated β-bridgetrans-95.8136.4-172.266-166.8176-158.40111.9A116 S120 D124 P138A116-K118 PolarHBondContact O-N 3.19Å; K118-S120 PolarHBondContact O-N 2.82Å; K118-D124 WeakPolarHBondContact CA-O 3.14Å; K118-P138 VanDerWaalsContact O-CG 3.28Å; K118-P138 WeakPolarHBondContact O-CG 3.07Å
119C85.2Confident70.7Confident1 Ų196.7 Ų96.71%0.00756%0.557CS.*PPolyproline II helixtrans-69131.5176.5-177.90000110.2R121 G123 D124 V126 P138 H140 C143C119-R121 PolarHBondContact O-N 3.19Å; C119-R121 PolarHBondContact SG-N 2.99Å; C119-G123 VanDerWaalsContact O-CA 3.24Å; C119-G123 WeakPolarHBondContact O-CA 3.48Å; C119-G123 PolarHBondContact O-N 3.03Å; C119-D124 PolarHBondContact N-O 2.88Å; C119-V126 HydrophobicContact CB-CG2 3.63Å; C119-P138 WeakPolarHBondContact CA-O 3.16Å; C119-H140 VanDerWaalsContact CB-CE1 3.43Å; C119-H140 WeakPolarHBondContact CB-CE1 3.39Å; C119-H140 VanDerWaalsContact CB-ND1 3.28Å; C119-H140 WeakPolarHBondContact CB-ND1 3.48Å; C119-C143 WeakPolarHBondContact SG-CB 3.32Å
120S79.2Confident71.7Confident62 Ų6291.2 Ų91.243%0.43453%0.534SS..THydrogen-bonded Turntrans-71.5-9179.7-60.70000114.2K118K118-S120 PolarHBondContact O-N 2.82Å
121R80.4Confident72.9Confident106 Ų10690.9 Ų90.940%0.452%0.517SS..THydrogen-bonded Turntrans-96.8-49.2179.4-75.6-83.2-99.7-104.3-11.6114.1C119 W139 C143 R145C119-R121 PolarHBondContact O-N 3.19Å; C119-R121 PolarHBondContact SG-N 2.99Å; R121-W139 HydrophobicContact CB-CE3 4.48Å; R121-W139 HydrophobicContact CB-CZ3 4.27Å; R121-W139 HydrophobicContact CG-CE3 3.69Å; R121-W139 HydrophobicContact CG-CH2 4.06Å; R121-W139 HydrophobicContact CG-CZ3 3.13Å; R121-C143 HydrophobicContact CB-CB 4.14Å; R121-R145 PolarHBondContact NH1-O 3.37Å; R121-R145 PolarHBondContact NH2-O 2.75Å
122C84.5Confident73.9Confident55 Ų5586.1 Ų86.137%0.37250%0.496SS..THydrogen-bonded Turntrans-99-17.1-179.1620000112.9D124 H140C122-D124 WeakPolarHBondContact CB-OD2 3.3Å; C122-D124 PolarHBondContact O-N 3.45Å; C122-D124 PolarHBondContact SG-OD2 3.35Å; C122-H140 PolarHBondContact SG-CE1 3.28Å; C122-H140 PolarHBondContact SG-ND1 2.81Å; C122-H140 VanDerWaalsContact SG-ND1 3.37Å
123G79.2Confident75.3Confident52 Ų5283.7 Ų83.754%0.53649%0.489SS..  trans81.1-9.3-175.800000114.3C119C119-G123 VanDerWaalsContact O-CA 3.24Å; C119-G123 WeakPolarHBondContact O-CA 3.48Å; C119-G123 PolarHBondContact O-N 3.03Å
124D80.5Confident76.3Confident98 Ų9872.6 Ų72.652%0.52445%0.445SS..  trans-77.6158.1-178.5-56-57.8000113.1K118 C119 C122K118-D124 WeakPolarHBondContact CA-O 3.14Å; C119-D124 PolarHBondContact N-O 2.88Å; C122-D124 WeakPolarHBondContact CB-OD2 3.3Å; C122-D124 PolarHBondContact O-N 3.45Å; C122-D124 PolarHBondContact SG-OD2 3.35Å
125S83.6Confident77.3Confident40 Ų4070.8 Ų70.828%0.2842%0.424SS..BIsolated β-bridgetrans-63.5134.5173.850.80000111.9H140S125-H140 PolarHBondContact O-NE2 3.17Å
126V81Confident78.2Confident10 Ų1070.9 Ų70.96%0.06143%0.425CS..  trans-97.9112.6175.9-175.80000108.5E117 C119 K131 P138E117-V126 WeakPolarHBondContact O-CB 3.32Å; E117-V126 PolarHBondContact O-N 2.99Å; C119-V126 HydrophobicContact CB-CG2 3.63Å; V126-K131 HydrophobicContact CG1-CB 3.72Å; V126-K131 HydrophobicContact CG1-CG 4.21Å; V126-P138 HydrophobicContact CB-CB 4.18Å; V126-P138 HydrophobicContact CG1-CB 4.42Å; V126-P138 HydrophobicContact CG2-CB 4.1Å
127Y80.7Confident79Confident160 Ų16071.5 Ų71.563%0.62741%0.414SS*.  trans-81.3153.6175.9-61.2-80.4000111.1A129 E130 K131Y127-A129 PolarHBondContact O-N 3.4Å; Y127-E130 PolarHBondContact O-N 3.13Å; Y127-K131 WeakPolarHBondContact O-CB 3.15Å; Y127-K131 PolarHBondContact O-N 3.33Å
128A77.3Confident79.5Confident96 Ų9668.4 Ų68.479%0.79340%0.401SS*.THydrogen-bonded Turntrans-52.7-29.6-177.100000114.2
129A78.4Confident79.6Confident85 Ų8561.3 Ų61.370%0.70237%0.37SS*.THydrogen-bonded Turntrans-69-35.2178.200000113.9Y127 K141Y127-A129 PolarHBondContact O-N 3.4Å; A129-K141 WeakPolarHBondContact O-CE 3.27Å
130E74.6Confident79.7Confident82 Ų8262.1 Ų62.138%0.38337%0.374SS..THydrogen-bonded Turntrans-106.5-2.7-178.7-65.5-162.5111.300113.3Y127 I132 H140 K141Y127-E130 PolarHBondContact O-N 3.13Å; E130-I132 PolarHBondContact O-N 3.39Å; E130-H140 IonicContact OE2-CD2 3.93Å; E130-K141 PolarHBondContact O-N 2.54Å
131K77.8Confident79.8Confident77 Ų7764.5 Ų64.534%0.33538%0.376SS..EExtended strand (participates in β ladder)trans-63.1122.5-179.3177.8175.9165.4170.70110.9E117 V126 Y127 I133E117-K131 IonicContact OE1-NZ 3.89Å; E117-K131 WeakPolarHBondContact OE2-CD 3.32Å; E117-K131 WeakPolarHBondContact OE2-CE 3.38Å; E117-K131 IonicContact OE2-NZ 2.63Å; E117-K131 PolarHBondContact OE2-NZ 2.08Å; V126-K131 HydrophobicContact CG1-CB 3.72Å; V126-K131 HydrophobicContact CG1-CG 4.21Å; Y127-K131 WeakPolarHBondContact O-CB 3.15Å; Y127-K131 PolarHBondContact O-N 3.33Å; K131-I133 HydrophobicContact CG-CG1 4.37Å
132I79Confident80Confident40 Ų4064.7 Ų64.721%0.20539%0.385CS..EExtended strand (participates in β ladder)trans-125.8133.316149158.8000108.4E130 W139 K141 F144E130-I132 PolarHBondContact O-N 3.39Å; I132-W139 HydrophobicContact CD1-CB 4.24Å; I132-W139 HydrophobicContact CG1-CB 4.04Å; I132-W139 WeakPolarHBondContact CG1-O 3.09Å; I132-W139 PolarHBondContact N-O 3.32Å; I132-W139 PolarHBondContact O-N 3.1Å; I132-K141 HydrophobicContact CG2-CG 4.15Å; I132-F144 HydrophobicContact CD1-CB 3.06Å; I132-F144 HydrophobicContact CD1-CD1 3.33Å; I132-F144 HydrophobicContact CD1-CD2 3.79Å; I132-F144 HydrophobicContact CD1-CE1 4.09Å; I132-F144 HydrophobicContact CD1-CE2 4.49Å; I132-F144 HydrophobicContact CD1-CG 3.15Å; I132-F144 HydrophobicContact CG1-CB 4.28Å; I132-F144 HydrophobicContact CG1-CG 4.43Å
133I79.2Confident80Confident109 Ų10963.2 Ų63.256%0.55938%0.375SS*.EExtended strand (participates in β ladder)trans-92.6113.2-179.8-55.1174.4000106.6K131K131-I133 HydrophobicContact CG-CG1 4.37Å
134G74Confident80.3Confident0 Ų060.9 Ų60.90%035%0.35CS..EExtended strand (participates in β ladder)trans-125115.2-179.600000109.3G136 K137 W139 L158G134-G136 VanDerWaalsContact C-N 3.31Å; G134-G136 PolarHBondContact O-N 3.18Å; G134-K137 PolarHBondContact N-O 2.82Å; G134-K137 PolarHBondContact O-N 2.99Å; G134-K137 VanDerWaalsContact O-N 3.07Å; G134-K137 VanDerWaalsContact O-O 3.04Å; G134-W139 PolarHBondContact O-NE1 2.99Å; G134-L158 VanDerWaalsContact CA-CD2 3.43Å
135A71.4Confident80.6Confident34 Ų3462 Ų6228%0.28135%0.347SS..THydrogen-bonded Turntrans56.245.7175.900000113K137 L158 E160A135-K137 PolarHBondContact O-N 2.79Å; A135-K137 VanDerWaalsContact O-N 3.08Å; A135-L158 HydrophobicContact CB-CD2 3.91Å; A135-L158 VanDerWaalsContact N-CD2 3.31Å; A135-E160 HydrophobicContact CB-CB 3.35Å; A135-E160 HydrophobicContact CB-CG 3.77Å; A135-E160 WeakPolarHBondContact CB-OE2 3.05Å
136G76.3Confident80.8Confident76 Ų7660.1 Ų60.178%0.78433%0.334SS*.THydrogen-bonded Turntrans71.9-2.9-178.900000115.6G134G134-G136 VanDerWaalsContact C-N 3.31Å; G134-G136 PolarHBondContact O-N 3.18Å
137K80.4Confident81Confident86 Ų8661.6 Ų61.637%0.37435%0.347SS..EExtended strand (participates in β ladder)trans-111.9149177.6-66.6170-173.2-74.40111G134 A135 W139G134-K137 PolarHBondContact N-O 2.82Å; G134-K137 PolarHBondContact O-N 2.99Å; G134-K137 VanDerWaalsContact O-N 3.07Å; G134-K137 VanDerWaalsContact O-O 3.04Å; A135-K137 PolarHBondContact O-N 2.79Å; A135-K137 VanDerWaalsContact O-N 3.08Å; K137-W139 PolarHBondContact O-NE1 3.05Å
138P84Confident81.2Confident15 Ų1559.8 Ų59.810%0.09734%0.342CS..EExtended strand (participates in β ladder)trans-76.6140.6172.738-44.1000110.7E117 K118 C119 V126E117-P138 HydrophobicContact CB-CB 3.62Å; E117-P138 HydrophobicContact CB-CG 3.39Å; K118-P138 VanDerWaalsContact O-CG 3.28Å; K118-P138 WeakPolarHBondContact O-CG 3.07Å; C119-P138 WeakPolarHBondContact CA-O 3.16Å; V126-P138 HydrophobicContact CB-CB 4.18Å; V126-P138 HydrophobicContact CG1-CB 4.42Å; V126-P138 HydrophobicContact CG2-CB 4.1Å
139W86Confident81.7Confident4 Ų458.5 Ų58.52%0.01533%0.327CS..EExtended strand (participates in β ladder)trans-135153.8173.2-5574.2000109.4R121 I132 G134 K137 F144 I165R121-W139 HydrophobicContact CB-CE3 4.48Å; R121-W139 HydrophobicContact CB-CZ3 4.27Å; R121-W139 HydrophobicContact CG-CE3 3.69Å; R121-W139 HydrophobicContact CG-CH2 4.06Å; R121-W139 HydrophobicContact CG-CZ3 3.13Å; I132-W139 HydrophobicContact CD1-CB 4.24Å; I132-W139 HydrophobicContact CG1-CB 4.04Å; I132-W139 WeakPolarHBondContact CG1-O 3.09Å; I132-W139 PolarHBondContact N-O 3.32Å; I132-W139 PolarHBondContact O-N 3.1Å; G134-W139 PolarHBondContact O-NE1 2.99Å; K137-W139 PolarHBondContact O-NE1 3.05Å; W139-F144 HydrophobicContact CB-CB 4.13Å; W139-F144 HydrophobicContact CB-CD2 3.99Å; W139-F144 HydrophobicContact CB-CG 4.49Å; W139-F144 HydrophobicContact CD2-CD2 4.2Å; W139-F144 AromaticContact CG-CD2 3.84Å; W139-F144 HydrophobicContact CG-CD2 3.84Å; W139-I165 HydrophobicContact CD2-CD1 4.17Å; W139-I165 HydrophobicContact CE3-CD1 3.67Å; W139-I165 HydrophobicContact CE3-CG1 4.45Å; W139-I165 HydrophobicContact CH2-CD1 4.1Å; W139-I165 HydrophobicContact CH2-CG1 4Å; W139-I165 HydrophobicContact CH2-CG2 3.81Å; W139-I165 HydrophobicContact CZ2-CG2 3.63Å; W139-I165 HydrophobicContact CZ3-CD1 3.54Å; W139-I165 HydrophobicContact CZ3-CG1 3.82Å; W139-I165 HydrophobicContact CZ3-CG2 4.36Å
140H86.1Confident82Confident18 Ų1856.5 Ų56.58%0.08331%0.314CS..EExtended strand (participates in β ladder)trans-74.3148.5162.8-53.894.9000109.5C119 C122 S125 E130 N142 C143 F144C119-H140 VanDerWaalsContact CB-CE1 3.43Å; C119-H140 WeakPolarHBondContact CB-CE1 3.39Å; C119-H140 VanDerWaalsContact CB-ND1 3.28Å; C119-H140 WeakPolarHBondContact CB-ND1 3.48Å; C122-H140 PolarHBondContact SG-CE1 3.28Å; C122-H140 PolarHBondContact SG-ND1 2.81Å; C122-H140 VanDerWaalsContact SG-ND1 3.37Å; S125-H140 PolarHBondContact O-NE2 3.17Å; E130-H140 IonicContact OE2-CD2 3.93Å; H140-N142 PolarHBondContact O-N 2.98Å; H140-N142 VanDerWaalsContact O-N 3.1Å; H140-C143 HydrophobicContact CB-CB 3.99Å; H140-C143 PolarHBondContact O-N 2.81Å; H140-F144 PolarHBondContact O-N 2.91Å
141K82.5Confident82.4Confident112 Ų11259.5 Ų59.549%0.48733%0.326SS..THydrogen-bonded Turntrans-47.1-40.1170.8-65.2168.9-171.5-79.10111.9A129 E130 I132A129-K141 WeakPolarHBondContact O-CE 3.27Å; E130-K141 PolarHBondContact O-N 2.54Å; I132-K141 HydrophobicContact CG2-CG 4.15Å
142N83.7Confident82.7Confident109 Ų10960 Ų6058%0.58334%0.339SS*.THydrogen-bonded Turntrans-78.9-25.6178-71.2-0.1000114H140 R145H140-N142 PolarHBondContact O-N 2.98Å; H140-N142 VanDerWaalsContact O-N 3.1Å; N142-R145 PolarHBondContact O-NE 3.37Å; N142-R145 PolarHBondContact O-NH2 3.28Å
143C84.8Confident82.8Confident24 Ų2458.9 Ų58.916%0.16233%0.334CS..THydrogen-bonded Turntrans-84.3-20.1180-73.60000112.6C119 R121 H140 R145C119-C143 WeakPolarHBondContact SG-CB 3.32Å; R121-C143 HydrophobicContact CB-CB 4.14Å; H140-C143 HydrophobicContact CB-CB 3.99Å; H140-C143 PolarHBondContact O-N 2.81Å; C143-R145 PolarHBondContact O-N 2.77Å
144F85.3Confident82.6Confident4 Ų460 Ų602%0.01834%0.337CS..  trans-80.369.5-176.3-166.7-116.1000112.4I132 W139 H140 L153 L158 I165I132-F144 HydrophobicContact CD1-CB 3.06Å; I132-F144 HydrophobicContact CD1-CD1 3.33Å; I132-F144 HydrophobicContact CD1-CD2 3.79Å; I132-F144 HydrophobicContact CD1-CE1 4.09Å; I132-F144 HydrophobicContact CD1-CE2 4.49Å; I132-F144 HydrophobicContact CD1-CG 3.15Å; I132-F144 HydrophobicContact CG1-CB 4.28Å; I132-F144 HydrophobicContact CG1-CG 4.43Å; W139-F144 HydrophobicContact CB-CB 4.13Å; W139-F144 HydrophobicContact CB-CD2 3.99Å; W139-F144 HydrophobicContact CB-CG 4.49Å; W139-F144 HydrophobicContact CD2-CD2 4.2Å; W139-F144 AromaticContact CG-CD2 3.84Å; W139-F144 HydrophobicContact CG-CD2 3.84Å; H140-F144 PolarHBondContact O-N 2.91Å; F144-L153 HydrophobicContact CD1-CB 3.67Å; F144-L153 WeakPolarHBondContact CD1-O 3.31Å; F144-L153 VanDerWaalsContact CE1-C 3.45Å; F144-L153 HydrophobicContact CE1-CB 3.49Å; F144-L153 VanDerWaalsContact CE1-CB 3.49Å; F144-L153 WeakPolarHBondContact CE1-O 3.3Å; F144-L153 HydrophobicContact CG-CB 4.4Å; F144-L153 HydrophobicContact CZ-CB 4.1Å; F144-L153 PolarHBondContact O-N 3.12Å; F144-L158 HydrophobicContact CE2-CD1 3.56Å; F144-L158 HydrophobicContact CE2-CD2 3.8Å; F144-L158 HydrophobicContact CE2-CG 4.19Å; F144-L158 HydrophobicContact CZ-CB 3.97Å; F144-L158 HydrophobicContact CZ-CD1 3.58Å; F144-L158 HydrophobicContact CZ-CD2 3.69Å; F144-L158 HydrophobicContact CZ-CG 3.93Å; F144-I165 HydrophobicContact CB-CD1 4.43Å; F144-I165 HydrophobicContact CD2-CD1 3.44Å; F144-I165 VanDerWaalsContact CD2-CD1 3.44Å; F144-I165 HydrophobicContact CE2-CD1 3.98Å; F144-I165 HydrophobicContact CG-CD1 4.06Å
145R87.2Confident82.4Confident121 Ų12164.4 Ų64.446%0.45737%0.367SS..BIsolated β-bridgetrans-121.6142.5-179.6-74.3-177.1-94.3-174.4-7.6109.7R121 N142 C143 A147 G150 K151 I165R121-R145 PolarHBondContact NH1-O 3.37Å; R121-R145 PolarHBondContact NH2-O 2.75Å; N142-R145 PolarHBondContact O-NE 3.37Å; N142-R145 PolarHBondContact O-NH2 3.28Å; C143-R145 PolarHBondContact O-N 2.77Å; R145-A147 PolarHBondContact O-N 2.57Å; R145-G150 WeakPolarHBondContact CD-O 3.43Å; R145-G150 WeakPolarHBondContact CG-O 3.35Å; R145-K151 CarbonylContact C-O 3.58Å; R145-K151 VanDerWaalsContact CA-O 3.32Å; R145-K151 WeakPolarHBondContact CA-O 3.26Å; R145-I165 WeakPolarHBondContact O-CG1 3.46Å
146C87.7Confident82.4Confident1 Ų167.7 Ų67.71%0.00738%0.384CS..  trans-55.3130.5174.4179.40000111.1K148 C149 G150 K151 L153 I165 C167 C170C146-K148 PolarHBondContact O-N 2.84Å; C146-K148 PolarHBondContact SG-N 3.35Å; C146-K148 VanDerWaalsContact SG-N 3.45Å; C146-C149 WeakPolarHBondContact CB-SG 3.23Å; C146-G150 VanDerWaalsContact O-CA 3.31Å; C146-G150 WeakPolarHBondContact O-CA 3.45Å; C146-G150 PolarHBondContact O-N 2.68Å; C146-K151 PolarHBondContact N-O 3.02Å; C146-L153 HydrophobicContact CB-CD1 4.22Å; C146-L153 HydrophobicContact CB-CD2 4.12Å; C146-L153 HydrophobicContact CB-CG 4.24Å; C146-I165 WeakPolarHBondContact CA-O 3.33Å; C146-C167 HydrophobicContact CB-CB 4.07Å; C146-C167 PolarHBondContact SG-N 2.91Å; C146-C170 PolarHBondContact SG-SG 2.93Å
147A85.1Confident82.2Confident40 Ų4066.9 Ų66.933%0.33136%0.364SS..THydrogen-bonded Turntrans-61.4-27.9178.300000113.4R145 I165 Y166R145-A147 PolarHBondContact O-N 2.57Å; A147-I165 PolarHBondContact N-O 3.24Å; A147-Y166 HydrophobicContact CB-CE1 4.21Å
148K85.3Confident82Confident123 Ų12364.3 Ų64.354%0.53535%0.354SS..THydrogen-bonded Turntrans-87.9-47.9179.9-64.7-57.1-158.8-167.50114.5C146 Y166 C170C146-K148 PolarHBondContact O-N 2.84Å; C146-K148 PolarHBondContact SG-N 3.35Å; C146-K148 VanDerWaalsContact SG-N 3.45Å; K148-Y166 HydrophobicContact CD-CE1 4.14Å; K148-Y166 HydrophobicContact CG-CD1 3.8Å; K148-Y166 HydrophobicContact CG-CE1 3.62Å; K148-C170 HydrophobicContact CB-CB 4.37Å
149C87.4Confident81.9Confident69 Ų6965.2 Ų65.247%0.46636%0.359SS..THydrogen-bonded Turntrans-108.7-4.8-170.467.40000113.9C146 K151 C170C146-C149 WeakPolarHBondContact CB-SG 3.23Å; C149-K151 PolarHBondContact O-N 3.33Å; C149-K151 WeakPolarHBondContact SG-CB 3.47Å; C149-C170 PolarHBondContact SG-SG 2.86Å
150G84.4Confident81.8Confident43 Ų4368.7 Ų68.744%0.44338%0.376SS..  trans66.8-0-177.500000115R145 C146 S152R145-G150 WeakPolarHBondContact CD-O 3.43Å; R145-G150 WeakPolarHBondContact CG-O 3.35Å; C146-G150 VanDerWaalsContact O-CA 3.31Å; C146-G150 WeakPolarHBondContact O-CA 3.45Å; C146-G150 PolarHBondContact O-N 2.68Å; G150-S152 PolarHBondContact O-N 3.17Å
151K83.9Confident81.3Confident144 Ų14470.5 Ų70.563%0.62638%0.384SS*.PPolyproline II helixtrans-64.8132.5179-174.8168.6-80.9-164.20110R145 C146 C149 L153R145-K151 CarbonylContact C-O 3.58Å; R145-K151 VanDerWaalsContact CA-O 3.32Å; R145-K151 WeakPolarHBondContact CA-O 3.26Å; C146-K151 PolarHBondContact N-O 3.02Å; C149-K151 PolarHBondContact O-N 3.33Å; C149-K151 WeakPolarHBondContact SG-CB 3.47Å; K151-L153 PolarHBondContact O-N 2.84Å
152S83.6Confident81Confident88 Ų8873.6 Ų73.662%0.61540%0.4SS*.BIsolated β-bridgetrans-56.8122.9170.549.30000109G150G150-S152 PolarHBondContact O-N 3.17Å
153L80.3Confident80.6Confident16 Ų1670 Ų708%0.08439%0.388CS..PPolyproline II helixtrans-87.5155.7176.3-62.1177.9000108.5F144 C146 K151 L158 I165 C167F144-L153 HydrophobicContact CD1-CB 3.67Å; F144-L153 WeakPolarHBondContact CD1-O 3.31Å; F144-L153 VanDerWaalsContact CE1-C 3.45Å; F144-L153 HydrophobicContact CE1-CB 3.49Å; F144-L153 VanDerWaalsContact CE1-CB 3.49Å; F144-L153 WeakPolarHBondContact CE1-O 3.3Å; F144-L153 HydrophobicContact CG-CB 4.4Å; F144-L153 HydrophobicContact CZ-CB 4.1Å; F144-L153 PolarHBondContact O-N 3.12Å; C146-L153 HydrophobicContact CB-CD1 4.22Å; C146-L153 HydrophobicContact CB-CD2 4.12Å; C146-L153 HydrophobicContact CB-CG 4.24Å; K151-L153 PolarHBondContact O-N 2.84Å; L153-L158 HydrophobicContact CD1-CD1 3.77Å; L153-I165 HydrophobicContact CD1-CB 4.19Å; L153-I165 HydrophobicContact CD1-CD1 4.27Å; L153-I165 HydrophobicContact CD1-CG1 4.3Å; L153-C167 VanDerWaalsContact CD2-CA 3.49Å; L153-C167 HydrophobicContact CD2-CB 3.51Å
154E75.4Confident80.4Confident133 Ų13373.1 Ų73.162%0.62140%0.401SS*.  trans-113.5155.3166.4-169.6157.678.900107.7T156 T157 L158E154-T156 PolarHBondContact O-N 3.47Å; E154-T157 PolarHBondContact N-OG1 3.12Å; E154-T157 PolarHBondContact O-N 3.36Å; E154-T157 PolarHBondContact O-OG1 3.36Å; E154-L158 PolarHBondContact O-N 3.33Å
155S70.7Confident80.4Confident92 Ų9273 Ų7364%0.64340%0.4SS*.G310 helixtrans-47.3-32-178.942.40000112.8
156T71.1Confident80.4Confident103 Ų10367.6 Ų67.663%0.63238%0.379SS*.G310 helixtrans-77.6-24-179.6-44.70000115E154E154-T156 PolarHBondContact O-N 3.47Å
157T71.2Confident80.4Confident59 Ų5968.6 Ų68.636%0.36239%0.386SS..G310 helixtrans-112.612.8-172.957.10000114E154 K168E154-T157 PolarHBondContact N-OG1 3.12Å; E154-T157 PolarHBondContact O-N 3.36Å; E154-T157 PolarHBondContact O-OG1 3.36Å; T157-K168 PolarHBondContact O-N 2.8Å
158L77.3Confident80.3Confident32 Ų3272.6 Ų72.617%0.16840%0.396CS..EExtended strand (participates in β ladder)trans-79.8140.2-179.8-18068.2000112.4G134 A135 F144 L153 E154 I165G134-L158 VanDerWaalsContact CA-CD2 3.43Å; A135-L158 HydrophobicContact CB-CD2 3.91Å; A135-L158 VanDerWaalsContact N-CD2 3.31Å; F144-L158 HydrophobicContact CE2-CD1 3.56Å; F144-L158 HydrophobicContact CE2-CD2 3.8Å; F144-L158 HydrophobicContact CE2-CG 4.19Å; F144-L158 HydrophobicContact CZ-CB 3.97Å; F144-L158 HydrophobicContact CZ-CD1 3.58Å; F144-L158 HydrophobicContact CZ-CD2 3.69Å; F144-L158 HydrophobicContact CZ-CG 3.93Å; L153-L158 HydrophobicContact CD1-CD1 3.77Å; E154-L158 PolarHBondContact O-N 3.33Å; L158-I165 HydrophobicContact CD1-CB 3.53Å; L158-I165 HydrophobicContact CD1-CG2 3.62Å
159T81.1Confident80.3Confident34 Ų3468.7 Ų68.721%0.20939%0.391CS..EExtended strand (participates in β ladder)trans-135.5131.7163.927.40000108.7Y166 Y171T159-Y166 PolarHBondContact N-O 2.86Å; T159-Y166 PolarHBondContact O-N 2.98Å; T159-Y166 PolarHBondContact OG1-O 3.12Å; T159-Y171 HydrophobicContact CG2-CD1 4.41Å; T159-Y171 HydrophobicContact CG2-CD2 4.01Å; T159-Y171 HydrophobicContact CG2-CE2 4.36Å; T159-Y171 HydrophobicContact CG2-CG 4.02Å; T159-Y171 VanDerWaalsContact OG1-CB 3.31Å; T159-Y171 WeakPolarHBondContact OG1-CB 3.43Å
160E82.9Confident80.2Confident78 Ų7866 Ų6636%0.36437%0.373SS..EExtended strand (participates in β ladder)trans-102.9137.6177.6179.1-171.1-167.200110.7A135 E164A135-E160 HydrophobicContact CB-CB 3.35Å; A135-E160 HydrophobicContact CB-CG 3.77Å; A135-E160 WeakPolarHBondContact CB-OE2 3.05Å; E160-E164 WeakPolarHBondContact CA-O 3.4Å
161K77Confident80.2Confident56 Ų5667.3 Ų67.324%0.24337%0.365CS..EExtended strand (participates in β ladder)trans-139.7129.4165.2-67.1-70.4-93-74.70109G163 E164 Y166 Y171 F175K161-G163 PolarHBondContact O-N 2.94Å; K161-G163 VanDerWaalsContact O-N 3.15Å; K161-E164 PolarHBondContact N-O 3.26Å; K161-E164 PolarHBondContact O-N 3.02Å; K161-Y166 HydrophobicContact CB-CD2 4.23Å; K161-Y166 HydrophobicContact CB-CE2 3.96Å; K161-Y171 HydrophobicContact CD-CE2 3.5Å; K161-Y171 HydrophobicContact CG-CD2 3.82Å; K161-Y171 HydrophobicContact CG-CE2 3.25Å; K161-Y171 PolarHBondContact NZ-OH 2.79Å; K161-F175 HydrophobicContact CB-CE2 4.38Å; K161-F175 HydrophobicContact CB-CZ 4.29Å; K161-F175 HydrophobicContact CG-CD2 4.22Å; K161-F175 HydrophobicContact CG-CE2 4.17Å; K161-F175 HydrophobicContact CG-CZ 4.41Å; K161-F175 VanDerWaalsContact NZ-CB 3.33Å
162E75.3Confident80.3Confident177 Ų17763.4 Ų63.483%0.82736%0.36SS*.THydrogen-bonded Turntrans54.735.8170.8-61174.3109.200113.8E164E162-E164 PolarHBondContact O-N 3.45Å
163G75.2Confident80.3Confident33 Ų3367.9 Ų67.934%0.3437%0.368SS..THydrogen-bonded Turntrans78.61.2-178.500000114.9K161K161-G163 PolarHBondContact O-N 2.94Å; K161-G163 VanDerWaalsContact O-N 3.15Å
164E80.8Confident80.3Confident90 Ų9070.8 Ų70.842%0.42138%0.384SS..EExtended strand (participates in β ladder)trans-105.8148.5173.6-64-172.6138.700112E160 K161 E162 Y166E160-E164 WeakPolarHBondContact CA-O 3.4Å; K161-E164 PolarHBondContact N-O 3.26Å; K161-E164 PolarHBondContact O-N 3.02Å; E162-E164 PolarHBondContact O-N 3.45Å; E164-Y166 HydrophobicContact CB-CD2 4.44Å; E164-Y166 HydrophobicContact CB-CE2 3.6Å; E164-Y166 PolarHBondContact OE2-OH 3.1Å
165I85.9Confident80.6Confident0 Ų067.7 Ų67.70%037%0.368CS..EExtended strand (participates in β ladder)trans-104133.7-178.459.8170.6000111.7W139 F144 R145 C146 A147 L153 L158W139-I165 HydrophobicContact CD2-CD1 4.17Å; W139-I165 HydrophobicContact CE3-CD1 3.67Å; W139-I165 HydrophobicContact CE3-CG1 4.45Å; W139-I165 HydrophobicContact CH2-CD1 4.1Å; W139-I165 HydrophobicContact CH2-CG1 4Å; W139-I165 HydrophobicContact CH2-CG2 3.81Å; W139-I165 HydrophobicContact CZ2-CG2 3.63Å; W139-I165 HydrophobicContact CZ3-CD1 3.54Å; W139-I165 HydrophobicContact CZ3-CG1 3.82Å; W139-I165 HydrophobicContact CZ3-CG2 4.36Å; F144-I165 HydrophobicContact CB-CD1 4.43Å; F144-I165 HydrophobicContact CD2-CD1 3.44Å; F144-I165 VanDerWaalsContact CD2-CD1 3.44Å; F144-I165 HydrophobicContact CE2-CD1 3.98Å; F144-I165 HydrophobicContact CG-CD1 4.06Å; R145-I165 WeakPolarHBondContact O-CG1 3.46Å; C146-I165 WeakPolarHBondContact CA-O 3.33Å; A147-I165 PolarHBondContact N-O 3.24Å; L153-I165 HydrophobicContact CD1-CB 4.19Å; L153-I165 HydrophobicContact CD1-CD1 4.27Å; L153-I165 HydrophobicContact CD1-CG1 4.3Å; L158-I165 HydrophobicContact CD1-CB 3.53Å; L158-I165 HydrophobicContact CD1-CG2 3.62Å
166Y86Confident80.7Confident8 Ų864.3 Ų64.33%0.03135%0.348CS..EExtended strand (participates in β ladder)trans-129.3149.7-174.8-64.6-89.2000111.7A147 K148 T159 K161 E164 F175A147-Y166 HydrophobicContact CB-CE1 4.21Å; K148-Y166 HydrophobicContact CD-CE1 4.14Å; K148-Y166 HydrophobicContact CG-CD1 3.8Å; K148-Y166 HydrophobicContact CG-CE1 3.62Å; T159-Y166 PolarHBondContact N-O 2.86Å; T159-Y166 PolarHBondContact O-N 2.98Å; T159-Y166 PolarHBondContact OG1-O 3.12Å; K161-Y166 HydrophobicContact CB-CD2 4.23Å; K161-Y166 HydrophobicContact CB-CE2 3.96Å; E164-Y166 HydrophobicContact CB-CD2 4.44Å; E164-Y166 HydrophobicContact CB-CE2 3.6Å; E164-Y166 PolarHBondContact OE2-OH 3.1Å; Y166-F175 HydrophobicContact CD1-CE2 4.23Å; Y166-F175 HydrophobicContact CD2-CE2 4.22Å; Y166-F175 AromaticContact CE1-CE2 3.96Å; Y166-F175 HydrophobicContact CE1-CE2 3.96Å; Y166-F175 HydrophobicContact CE1-CZ 4.48Å; Y166-F175 AromaticContact CE2-CE2 3.99Å; Y166-F175 HydrophobicContact CE2-CE2 3.99Å; Y166-F175 HydrophobicContact CE2-CZ 4.31Å; Y166-F175 HydrophobicContact CG-CE2 4.34Å; Y166-F175 AromaticContact CZ-CE2 3.85Å
167C88Confident80.8Confident22 Ų2265.7 Ų65.715%0.14936%0.359CS..EExtended strand (participates in β ladder)trans-73.7145170.290.40000110.5C146 L153 G169 C170 Y171C146-C167 HydrophobicContact CB-CB 4.07Å; C146-C167 PolarHBondContact SG-N 2.91Å; L153-C167 VanDerWaalsContact CD2-CA 3.49Å; L153-C167 HydrophobicContact CD2-CB 3.51Å; C167-G169 PolarHBondContact O-N 3.45Å; C167-G169 VanDerWaalsContact O-N 3.11Å; C167-C170 HydrophobicContact CB-CB 4.14Å; C167-C170 WeakPolarHBondContact CB-SG 3.26Å; C167-C170 CarbonylContact O-C 3.59Å; C167-C170 WeakPolarHBondContact O-CA 3.19Å; C167-C170 WeakPolarHBondContact O-CB 3.12Å; C167-C170 PolarHBondContact O-N 3.35Å; C167-C170 WeakPolarHBondContact SG-CB 3.24Å; C167-C170 PolarHBondContact SG-N 2.97Å; C167-C170 CovalentContact SG-SG 2.08Å; C167-C170 PolarHBondContact SG-SG 3.05Å; C167-Y171 PolarHBondContact O-N 2.81Å
168K83.7Confident80.2Confident124 Ų12472.2 Ų72.254%0.53938%0.382SS..Hα-helixtrans-47.1-43.9176.6-74.4-171.9178.1-174.70113.3T157 C170 Y171 A172T157-K168 PolarHBondContact O-N 2.8Å; K168-C170 PolarHBondContact O-N 3.05Å; K168-Y171 PolarHBondContact O-N 3.48Å; K168-A172 WeakPolarHBondContact O-CB 3.45Å; K168-A172 PolarHBondContact O-N 3.18Å
169G84.6Confident79Confident42 Ų4273.8 Ų73.843%0.43341%0.406SS..Hα-helixtrans-67.3-33.5178.200000114C167 K173C167-G169 PolarHBondContact O-N 3.45Å; C167-G169 VanDerWaalsContact O-N 3.11Å; G169-K173 WeakPolarHBondContact O-CB 3.46Å; G169-K173 WeakPolarHBondContact O-CD 3.44Å; G169-K173 WeakPolarHBondContact O-CG 3.33Å; G169-K173 PolarHBondContact O-N 3.19Å; G169-K173 VanDerWaalsContact O-N 3.14Å
170C85.4Confident77.8Confident12 Ų1279.9 Ų79.98%0.08143%0.43CS..Hα-helixtrans-75.2-43178.2-49.60000109.7C146 K148 C149 C167 K168 K173 N174C146-C170 PolarHBondContact SG-SG 2.93Å; K148-C170 HydrophobicContact CB-CB 4.37Å; C149-C170 PolarHBondContact SG-SG 2.86Å; C167-C170 HydrophobicContact CB-CB 4.14Å; C167-C170 WeakPolarHBondContact CB-SG 3.26Å; C167-C170 CarbonylContact O-C 3.59Å; C167-C170 WeakPolarHBondContact O-CA 3.19Å; C167-C170 WeakPolarHBondContact O-CB 3.12Å; C167-C170 PolarHBondContact O-N 3.35Å; C167-C170 WeakPolarHBondContact SG-CB 3.24Å; C167-C170 PolarHBondContact SG-N 2.97Å; C167-C170 CovalentContact SG-SG 2.08Å; C167-C170 PolarHBondContact SG-SG 3.05Å; K168-C170 PolarHBondContact O-N 3.05Å; C170-K173 PolarHBondContact O-N 3.37Å; C170-N174 WeakPolarHBondContact O-CB 3.19Å; C170-N174 PolarHBondContact O-N 2.78Å; C170-N174 PolarHBondContact O-OD1 3.25Å
171Y85.9Confident75.9Confident70 Ų7079.9 Ų79.928%0.27545%0.451SS..Hα-helixtrans-60.4-47.4175.2-174.4-80.5000111.2T159 K161 C167 K168 K173 N174 F175 G176T159-Y171 HydrophobicContact CG2-CD1 4.41Å; T159-Y171 HydrophobicContact CG2-CD2 4.01Å; T159-Y171 HydrophobicContact CG2-CE2 4.36Å; T159-Y171 HydrophobicContact CG2-CG 4.02Å; T159-Y171 VanDerWaalsContact OG1-CB 3.31Å; T159-Y171 WeakPolarHBondContact OG1-CB 3.43Å; K161-Y171 HydrophobicContact CD-CE2 3.5Å; K161-Y171 HydrophobicContact CG-CD2 3.82Å; K161-Y171 HydrophobicContact CG-CE2 3.25Å; K161-Y171 PolarHBondContact NZ-OH 2.79Å; C167-Y171 PolarHBondContact O-N 2.81Å; K168-Y171 PolarHBondContact O-N 3.48Å; Y171-K173 VanDerWaalsContact C-N 3.34Å; Y171-K173 PolarHBondContact O-N 2.84Å; Y171-N174 PolarHBondContact O-N 2.8Å; Y171-F175 HydrophobicContact CD1-CB 4.44Å; Y171-F175 AromaticContact CD2-CD2 3.97Å; Y171-F175 HydrophobicContact CD2-CD2 3.97Å; Y171-F175 HydrophobicContact CE1-CB 4.24Å; Y171-F175 HydrophobicContact CE2-CB 4.43Å; Y171-F175 HydrophobicContact CE2-CD2 4.36Å; Y171-F175 HydrophobicContact CG-CD2 4.34Å; Y171-F175 CarbonylContact O-C 3.45Å; Y171-F175 WeakPolarHBondContact O-CA 3.41Å; Y171-F175 WeakPolarHBondContact O-CB 3.48Å; Y171-F175 PolarHBondContact O-N 3.02Å; Y171-G176 PolarHBondContact O-N 2.84Å; Y171-G176 VanDerWaalsContact O-N 3.14Å
172A84.6Confident74.8Confident62 Ų6286.1 Ų86.151%0.51247%0.474SS..Hα-helixtrans-62.2-39.6177.100000112.5K168 G176K168-A172 WeakPolarHBondContact O-CB 3.45Å; K168-A172 PolarHBondContact O-N 3.18Å; A172-G176 WeakPolarHBondContact O-CA 3.19Å; A172-G176 PolarHBondContact O-N 2.68Å
173K83Confident73.6Confident182 Ų18281.9 Ų81.979%0.79148%0.478SS*.Hα-helixtrans-71.2-38178.9-73.6173.5-175.8-169.30113.4G169 C170 Y171G169-K173 WeakPolarHBondContact O-CB 3.46Å; G169-K173 WeakPolarHBondContact O-CD 3.44Å; G169-K173 WeakPolarHBondContact O-CG 3.33Å; G169-K173 PolarHBondContact O-N 3.19Å; G169-K173 VanDerWaalsContact O-N 3.14Å; C170-K173 PolarHBondContact O-N 3.37Å; Y171-K173 VanDerWaalsContact C-N 3.34Å; Y171-K173 PolarHBondContact O-N 2.84Å
174N82.1Confident72.5Confident77 Ų7789.4 Ų89.441%0.41250%0.504SS..Hα-helixtrans-94.1-35.5-174.1-72.192000113.5C170 Y171C170-N174 WeakPolarHBondContact O-CB 3.19Å; C170-N174 PolarHBondContact O-N 2.78Å; C170-N174 PolarHBondContact O-OD1 3.25Å; Y171-N174 PolarHBondContact O-N 2.8Å
175F80.8Confident70.8Confident68 Ų6889 Ų8930%0.29852%0.524SS..Hα-helixtrans-125.92.1-173.1-54.1-77000113.7K161 Y166 Y171K161-F175 HydrophobicContact CB-CE2 4.38Å; K161-F175 HydrophobicContact CB-CZ 4.29Å; K161-F175 HydrophobicContact CG-CD2 4.22Å; K161-F175 HydrophobicContact CG-CE2 4.17Å; K161-F175 HydrophobicContact CG-CZ 4.41Å; K161-F175 VanDerWaalsContact NZ-CB 3.33Å; Y166-F175 HydrophobicContact CD1-CE2 4.23Å; Y166-F175 HydrophobicContact CD2-CE2 4.22Å; Y166-F175 AromaticContact CE1-CE2 3.96Å; Y166-F175 HydrophobicContact CE1-CE2 3.96Å; Y166-F175 HydrophobicContact CE1-CZ 4.48Å; Y166-F175 AromaticContact CE2-CE2 3.99Å; Y166-F175 HydrophobicContact CE2-CE2 3.99Å; Y166-F175 HydrophobicContact CE2-CZ 4.31Å; Y166-F175 HydrophobicContact CG-CE2 4.34Å; Y166-F175 AromaticContact CZ-CE2 3.85Å; Y171-F175 HydrophobicContact CD1-CB 4.44Å; Y171-F175 AromaticContact CD2-CD2 3.97Å; Y171-F175 HydrophobicContact CD2-CD2 3.97Å; Y171-F175 HydrophobicContact CE1-CB 4.24Å; Y171-F175 HydrophobicContact CE2-CB 4.43Å; Y171-F175 HydrophobicContact CE2-CD2 4.36Å; Y171-F175 HydrophobicContact CG-CD2 4.34Å; Y171-F175 CarbonylContact O-C 3.45Å; Y171-F175 WeakPolarHBondContact O-CA 3.41Å; Y171-F175 WeakPolarHBondContact O-CB 3.48Å; Y171-F175 PolarHBondContact O-N 3.02Å
176G73.5Confident68.8Low21 Ų2194.2 Ų94.222%0.21657%0.567CS.*SBendtrans-62.3157.1169.900000110.5Y171 A172 K178Y171-G176 PolarHBondContact O-N 2.84Å; Y171-G176 VanDerWaalsContact O-N 3.14Å; A172-G176 WeakPolarHBondContact O-CA 3.19Å; A172-G176 PolarHBondContact O-N 2.68Å; G176-K178 PolarHBondContact O-N 3.35Å
177P71.6Confident67.1Low133 Ų13397.7 Ų97.786%0.86461%0.605SS**  trans-54.9118173.424.3-32.4000108G179P177-G179 PolarHBondContact O-N 2.99Å
178K59.1Low65.5Low195 Ų195101.2 Ų101.285%0.84864%0.636SS**  trans-72.367.1166.1-66.3-177.3-177.8178.40107.2G176 F180G176-K178 PolarHBondContact O-N 3.35Å; K178-F180 PolarHBondContact O-N 2.92Å
179G53.4Low63.7Low65 Ų65103.7 Ų103.767%0.6765%0.654SS**  trans-70.6112.5175.700000108.3P177 G181P177-G179 PolarHBondContact O-N 2.99Å; G179-G181 PolarHBondContact O-N 2.89Å; G179-G181 VanDerWaalsContact O-N 3.1Å
180F54.1Low62.3Low163 Ų163108.6 Ų108.672%0.71568%0.675SS**  trans-47.8112.3159.6-106.8-108.1000108.5K178 Y182K178-F180 PolarHBondContact O-N 2.92Å; F180-Y182 VanDerWaalsContact C-N 3.32Å; F180-Y182 HydrophobicContact CB-CD2 3.85Å; F180-Y182 HydrophobicContact CB-CE2 3.49Å; F180-Y182 VanDerWaalsContact CB-CE2 3.49Å; F180-Y182 HydrophobicContact CD1-CE1 4.32Å; F180-Y182 AromaticContact CD1-CE2 3.94Å; F180-Y182 HydrophobicContact CD1-CE2 3.94Å; F180-Y182 AromaticContact CD1-CZ 3.81Å; F180-Y182 HydrophobicContact CG-CE2 4.04Å; F180-Y182 PolarHBondContact O-N 3.21Å; F180-Y182 VanDerWaalsContact O-N 3.08Å
181G44.8Very low60.5Low78 Ų78117.1 Ų117.180%0.80471%0.714SS**  trans-74.191163.300000108.4G179 G183G179-G181 PolarHBondContact O-N 2.89Å; G179-G181 VanDerWaalsContact O-N 3.1Å; G181-G183 PolarHBondContact O-N 3.26Å
182Y53.2Low58.8Low187 Ų187118.2 Ų118.273%0.73374%0.737SS**  trans-68.3108.7161-68.7-90.2000107.2F180 Q184F180-Y182 VanDerWaalsContact C-N 3.32Å; F180-Y182 HydrophobicContact CB-CD2 3.85Å; F180-Y182 HydrophobicContact CB-CE2 3.49Å; F180-Y182 VanDerWaalsContact CB-CE2 3.49Å; F180-Y182 HydrophobicContact CD1-CE1 4.32Å; F180-Y182 AromaticContact CD1-CE2 3.94Å; F180-Y182 HydrophobicContact CD1-CE2 3.94Å; F180-Y182 AromaticContact CD1-CZ 3.81Å; F180-Y182 HydrophobicContact CG-CE2 4.04Å; F180-Y182 PolarHBondContact O-N 3.21Å; F180-Y182 VanDerWaalsContact O-N 3.08Å; Y182-Q184 PolarHBondContact O-N 2.92Å
183G50.5Low57.9Low87 Ų87127.7 Ų127.790%0.89777%0.771SS**  trans-75.1106.6166.100000108.6G181G181-G183 PolarHBondContact O-N 3.26Å
184Q51.1Low56.6Low191 Ų191125 Ų12589%0.89377%0.77SS**  trans-136.3121.8173.6-160.6162.157.600108.5Y182Y182-Q184 PolarHBondContact O-N 2.92Å
185G45.9Very low55.3Low82 Ų82127.5 Ų127.585%0.84579%0.789SS**  trans109.7128.1159.800000116.2
186A44.1Very low53.9Low110 Ų110130.8 Ų130.891%0.90982%0.816SS**  trans-89.5163.7-173.800000113.7
187G50.5Low52.7Low80 Ų80137.2 Ų137.283%0.82585%0.851SS**  trans113.5129.7165.700000112.7
188A53.5Low51.6Low96 Ų96137.5 Ų137.579%0.79385%0.85SS**  cis-153.5147.67.800000108.9
189L45.3Very low51Low176 Ų176133.7 Ų133.792%0.92185%0.85SS**  trans-66133165.6-66163.1000108.8
190V55.1Low50.9Low145 Ų145138.6 Ų138.688%0.87986%0.863SS**  trans-135.6136.9151.3-73.20000109.8
191H49.3Very low50.6Low191 Ų191136.7 Ų136.788%0.88488%0.875SS**  trans-66.2144.1-161.9-128.766.6000114
192A49.7Very low51.1Low93 Ų93141.6 Ų141.677%0.76988%0.881SS**  trans-84.8128.9154.200000107.9
193Q65.3Low50.9Low261 Ų261137.5 Ų137.5100%1.2289%0.894SS**  trans-820164.2178.8155.470.300109.8

Retrieved 193 of 193 residues in 309 ms (Link to these results)

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