A0A096N1G1_PAPAN Loading...

Sperm acrosome-associated protein 5

AlphaFold DB (G7NR64), UniProt , Accession A0A096N1G1, Species PAPAN (Papio anubis, Olive baboon), Gene n/a, Length 159 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
1M44.3Very low54.7Low234 Ų234144.3 Ų144.3100%1.15381%0.811SS**  01470-75.4-166.1-79.800108.4
2Q39.9Very low55.7Low195 Ų195140.4 Ų140.491%0.91181%0.811SS**  trans82.7134.7171.8-53.8174.2-7.700116
3A49.8Very low56.5Low90 Ų90138.3 Ų138.374%0.74480%0.802SS**  cis-162.5123.1-33.600000102.4G5A3-G5 PolarHBondContact O-N 3.24Å
4W54.6Low57.1Low253 Ų253139.9 Ų139.996%0.95881%0.805SS**  trans-74.1110.4176.1-74.621.9000107.6T6W4-T6 PolarHBondContact O-N 2.79Å; W4-T6 VanDerWaalsContact O-N 3.08Å
5G54.1Low57.4Low76 Ų76141.9 Ų141.978%0.78481%0.807SS**  trans-69.4101.5175.600000109.8A3 V7A3-G5 PolarHBondContact O-N 3.24Å; G5-V7 PolarHBondContact O-N 2.87Å
6T55.2Low57.7Low119 Ų119140.1 Ų140.173%0.7380%0.8SS**  trans-76.4106.7168.645.70000108.4W4 V8W4-T6 PolarHBondContact O-N 2.79Å; W4-T6 VanDerWaalsContact O-N 3.08Å; T6-V8 PolarHBondContact O-N 3.15Å
7V58.2Low58.1Low130 Ų130139.2 Ų139.279%0.78880%0.797SS**  trans-67100.7164.8179.60000106.9G5 V9G5-V7 PolarHBondContact O-N 2.87Å; V7-V9 HydrophobicContact CG1-CG2 3.91Å; V7-V9 PolarHBondContact O-N 2.05Å
8V60.3Low58.5Low113 Ų113138.1 Ų138.169%0.68579%0.793SS**  trans-80.493.7172.8-176.70000107.2T6 T10T6-V8 PolarHBondContact O-N 3.15Å; V8-T10 HydrophobicContact CG1-CG2 3.92Å; V8-T10 PolarHBondContact O-N 3.37Å; V8-T10 VanDerWaalsContact O-N 3.12Å
9V60Low59.3Low113 Ų113134.8 Ų134.869%0.68578%0.776SS**  trans-74.695.2167-178.80000106.7V7 L11V7-V9 HydrophobicContact CG1-CG2 3.91Å; V7-V9 PolarHBondContact O-N 2.05Å; V9-L11 PolarHBondContact O-N 3.02Å
10T62.5Low60.6Low118 Ų118132.5 Ų132.572%0.72476%0.76SS**  trans-71.297.4171.448.30000108.5V8 A12V8-T10 HydrophobicContact CG1-CG2 3.92Å; V8-T10 PolarHBondContact O-N 3.37Å; V8-T10 VanDerWaalsContact O-N 3.12Å; T10-A12 PolarHBondContact O-N 3.22Å
11L63.2Low62Low146 Ų146128.1 Ų128.176%0.76474%0.741SS**  trans-71.792.8169.9-150.184.5000107.7V9 T13V9-L11 PolarHBondContact O-N 3.02Å; L11-T13 PolarHBondContact O-N 2.83Å
12A66.3Low64.5Low98 Ų98119 Ų11981%0.8170%0.695SS**  trans-69.495.3171.600000108.2T10 L14T10-A12 PolarHBondContact O-N 3.22Å; A12-L14 PolarHBondContact O-N 3.21Å; A12-L14 VanDerWaalsContact O-N 3.09Å
13T66.2Low67.2Low113 Ų113115.1 Ų115.169%0.69368%0.679SS**  trans-64.9106.8170.940.10000108.6L11 M15L11-T13 PolarHBondContact O-N 2.83Å; T13-M15 PolarHBondContact O-N 3.01Å; T13-M15 VanDerWaalsContact O-N 3.13Å
14L64.5Low69.5Low160 Ų160111.4 Ų111.484%0.83865%0.646SS**  trans-65.1107.5171-153.778.8000107.4A12 V16A12-L14 PolarHBondContact O-N 3.21Å; A12-L14 VanDerWaalsContact O-N 3.09Å; L14-V16 PolarHBondContact O-N 3.43Å
15M62.2Low71.6Confident170 Ų170106.2 Ų106.284%0.83763%0.632SS**  trans-70.7103170.9-66.7-169.3-15400107.5T13 V17T13-M15 PolarHBondContact O-N 3.01Å; T13-M15 VanDerWaalsContact O-N 3.13Å; M15-V17 PolarHBondContact O-N 2.71Å
16V61.6Low73.7Confident114 Ų114106.2 Ų106.269%0.69161%0.608SS**  trans-74.4107168.9-178.40000106.6L14 T18L14-V16 PolarHBondContact O-N 3.43Å; V16-T18 PolarHBondContact O-N 3.2Å; V16-T18 VanDerWaalsContact O-N 3.17Å
17V64.2Low75.7Confident125 Ų125102.6 Ų102.676%0.75859%0.588SS**  trans-71.4107.5171.2-173.80000106.8M15M15-V17 PolarHBondContact O-N 2.71Å
18T66.8Low77.6Confident119 Ų119100.2 Ų100.273%0.7357%0.568SS**  trans-82.6115172.953.90000108.6V16 D20V16-T18 PolarHBondContact O-N 3.2Å; V16-T18 VanDerWaalsContact O-N 3.17Å; T18-D20 PolarHBondContact O-N 3.2Å
19V73.5Confident79.4Confident76 Ų7694.8 Ų94.846%0.46154%0.535SS..  trans-79.9110171.3-176.80000108A21 L104 N105V19-A21 PolarHBondContact O-N 3.1Å; V19-A21 VanDerWaalsContact O-N 3.12Å; V19-L104 HydrophobicContact CG1-CB 4.1Å; V19-L104 WeakPolarHBondContact CG1-O 3.44Å; V19-N105 HydrophobicContact CG1-CB 4.27Å
20D84.9Confident81.2Confident87 Ų8789.4 Ų89.447%0.46550%0.503SS..  trans-81.581.4176.8-173.126000109.3T18 R106T18-D20 PolarHBondContact O-N 3.2Å; D20-R106 VanDerWaalsContact CG-CD 3.49Å; D20-R106 VanDerWaalsContact O-CB 3.22Å; D20-R106 WeakPolarHBondContact O-CB 3.46Å; D20-R106 WeakPolarHBondContact O-CG 3.38Å; D20-R106 PolarHBondContact O-N 2.83Å; D20-R106 IonicContact OD1-NH1 2.63Å; D20-R106 WeakPolarHBondContact OD2-CD 3.35Å; D20-R106 IonicContact OD2-CZ 3.63Å; D20-R106 IonicContact OD2-NE 2.83Å; D20-R106 IonicContact OD2-NH1 2.68Å; D20-R106 PolarHBondContact OD2-NH1 3.1Å
21A89.4Confident82.9Confident42 Ų4284.5 Ų84.535%0.34747%0.474SS..  trans-82.8162.5-179.700000113.1V19 A62V19-A21 PolarHBondContact O-N 3.1Å; V19-A21 VanDerWaalsContact O-N 3.12Å; A21-A62 HydrophobicContact CB-CB 3.52Å
22K96.3Very high84.5Confident43 Ų4381.3 Ų81.319%0.18745%0.451CS..  trans-149.5138.6-177.2175.2166.4177152.40112.8Y24 E28 T61 R106K22-Y24 HydrophobicContact CB-CE2 4.47Å; K22-Y24 HydrophobicContact CD-CD1 4.29Å; K22-Y24 HydrophobicContact CD-CD2 4.25Å; K22-Y24 HydrophobicContact CD-CE1 4.11Å; K22-Y24 HydrophobicContact CD-CE2 4.08Å; K22-Y24 HydrophobicContact CD-CG 4.36Å; K22-Y24 HydrophobicContact CG-CD2 4.1Å; K22-Y24 HydrophobicContact CG-CE2 4.23Å; K22-Y24 HydrophobicContact CG-CG 4.42Å; K22-E28 WeakPolarHBondContact CE-OE2 3.15Å; K22-E28 IonicContact NZ-OE1 3.11Å; K22-E28 PolarHBondContact NZ-OE1 2.91Å; K22-E28 IonicContact NZ-OE2 3.67Å; K22-E28 PolarHBondContact NZ-OE2 3.04Å; K22-T61 PolarHBondContact N-OG1 3.09Å; K22-T61 WeakPolarHBondContact O-CG2 3.42Å; K22-T61 PolarHBondContact O-N 3.28Å; K22-T61 PolarHBondContact O-OG1 2.78Å; K22-R106 HydrophobicContact CB-CB 3.71Å
23I98.3Very high86Confident113 Ų11376.6 Ų76.658%0.57941%0.413SS*.BIsolated β-bridgetrans-90.5120.4158.2-53.7178.8000108F59 D60I23-F59 WeakPolarHBondContact CA-O 3.07Å; I23-D60 HydrophobicContact CD1-CB 4.49Å; I23-D60 HydrophobicContact CG1-CB 3.9Å
24Y98.3Very high87.4Confident11 Ų1173.5 Ų73.54%0.04339%0.39CS..PPolyproline II helixtrans-84139.5-179-87.3-88.1000112.8K22 E28 L29 F59 T61 I76 R106 I108K22-Y24 HydrophobicContact CB-CE2 4.47Å; K22-Y24 HydrophobicContact CD-CD1 4.29Å; K22-Y24 HydrophobicContact CD-CD2 4.25Å; K22-Y24 HydrophobicContact CD-CE1 4.11Å; K22-Y24 HydrophobicContact CD-CE2 4.08Å; K22-Y24 HydrophobicContact CD-CG 4.36Å; K22-Y24 HydrophobicContact CG-CD2 4.1Å; K22-Y24 HydrophobicContact CG-CE2 4.23Å; K22-Y24 HydrophobicContact CG-CG 4.42Å; Y24-E28 HydrophobicContact CD1-CB 4.35Å; Y24-E28 HydrophobicContact CD1-CG 3.96Å; Y24-E28 HydrophobicContact CE1-CG 4.15Å; Y24-L29 HydrophobicContact CD1-CB 4.37Å; Y24-L29 HydrophobicContact CD2-CD1 4.5Å; Y24-L29 HydrophobicContact CG-CB 4.37Å; Y24-L29 HydrophobicContact CG-CD1 4.26Å; Y24-F59 PolarHBondContact N-O 2.93Å; Y24-F59 WeakPolarHBondContact O-CB 3.32Å; Y24-F59 WeakPolarHBondContact O-CD2 3.45Å; Y24-T61 HydrophobicContact CD2-CG2 3.95Å; Y24-T61 HydrophobicContact CE2-CG2 3.83Å; Y24-I76 HydrophobicContact CD2-CD1 4.17Å; Y24-R106 PolarHBondContact OH-O 3.06Å; Y24-I108 HydrophobicContact CE2-CD1 4.4Å; Y24-I108 HydrophobicContact CE2-CG2 3.95Å
25E98.1Very high88.9Confident144 Ų14472.6 Ų72.667%0.67338%0.376SS*.PPolyproline II helixtrans-71.8143.8163.8-68.4-62.9154.400110.6C27 E28 L29E25-C27 PolarHBondContact O-N 2.88Å; E25-E28 HydrophobicContact CB-CB 4.15Å; E25-E28 WeakPolarHBondContact O-CB 3.49Å; E25-E28 PolarHBondContact O-N 3.32Å; E25-L29 PolarHBondContact O-N 3.37Å
26R97.9Very high90.5Very high76 Ų7665.6 Ų65.629%0.28735%0.345SS..Hα-helixtrans-50.4-52.3-173.6179.7177.357.985.4-1.2113.7L29 A30 L50 F59 W143 K145 C147R26-L29 PolarHBondContact O-N 3.38Å; R26-A30 WeakPolarHBondContact O-CB 3.09Å; R26-A30 PolarHBondContact O-N 3.16Å; R26-L50 HydrophobicContact CG-CD1 4.29Å; R26-F59 HydrophobicContact CB-CE2 4.05Å; R26-F59 HydrophobicContact CG-CE2 4.44Å; R26-W143 WeakPolarHBondContact CD-O 3.3Å; R26-W143 HydrophobicContact CG-CE3 4.33Å; R26-W143 VanDerWaalsContact NH1-C 3.27Å; R26-W143 PolarHBondContact NH1-O 3.09Å; R26-K145 PolarHBondContact NH1-O 3.26Å; R26-K145 PolarHBondContact NH2-O 2.96Å; R26-C147 PolarHBondContact NH1-SG 3.26Å
27C98Very high92.1Very high44 Ų4462.1 Ų62.130%0.29733%0.333SS..Hα-helixtrans-74.3-27.2-178-65.20000113.1E25 A30 A31 C147E25-C27 PolarHBondContact O-N 2.88Å; C27-A30 PolarHBondContact O-N 2.68Å; C27-A31 PolarHBondContact O-N 3.44Å; C27-A31 VanDerWaalsContact O-N 3.11Å; C27-C147 WeakPolarHBondContact CA-SG 3.39Å; C27-C147 HydrophobicContact CB-CB 3.72Å; C27-C147 WeakPolarHBondContact CB-SG 3.39Å; C27-C147 WeakPolarHBondContact SG-CA 3.41Å; C27-C147 WeakPolarHBondContact SG-CB 3.34Å; C27-C147 CovalentContact SG-SG 2.05Å; C27-C147 PolarHBondContact SG-SG 2.9Å
28E97.4Very high93.7Very high79 Ų7956.2 Ų56.237%0.36930%0.296SS..Hα-helixtrans-65.8-46.6172.6-173.3-171169.900110.3K22 Y24 E25 A31 R32K22-E28 WeakPolarHBondContact CE-OE2 3.15Å; K22-E28 IonicContact NZ-OE1 3.11Å; K22-E28 PolarHBondContact NZ-OE1 2.91Å; K22-E28 IonicContact NZ-OE2 3.67Å; K22-E28 PolarHBondContact NZ-OE2 3.04Å; Y24-E28 HydrophobicContact CD1-CB 4.35Å; Y24-E28 HydrophobicContact CD1-CG 3.96Å; Y24-E28 HydrophobicContact CE1-CG 4.15Å; E25-E28 HydrophobicContact CB-CB 4.15Å; E25-E28 WeakPolarHBondContact O-CB 3.49Å; E25-E28 PolarHBondContact O-N 3.32Å; E28-A31 PolarHBondContact O-N 3.11Å; E28-R32 PolarHBondContact O-N 3.38Å
29L98.1Very high95.1Very high0 Ų054.7 Ų54.70%028%0.284CS..Hα-helixtrans-61.4-45.6174.9-173.957.2000110.7Y24 E25 R26 A31 R32 L33 L50 A53 F59 I76 I108Y24-L29 HydrophobicContact CD1-CB 4.37Å; Y24-L29 HydrophobicContact CD2-CD1 4.5Å; Y24-L29 HydrophobicContact CG-CB 4.37Å; Y24-L29 HydrophobicContact CG-CD1 4.26Å; E25-L29 PolarHBondContact O-N 3.37Å; R26-L29 PolarHBondContact O-N 3.38Å; L29-A31 VanDerWaalsContact C-N 3.32Å; L29-A31 PolarHBondContact O-N 3.5Å; L29-R32 CarbonylContact O-C 3.59Å; L29-R32 WeakPolarHBondContact O-CA 3.42Å; L29-R32 WeakPolarHBondContact O-CB 3.06Å; L29-R32 PolarHBondContact O-N 2.76Å; L29-L33 HydrophobicContact CD1-CD1 4.2Å; L29-L33 HydrophobicContact CD1-CD2 4.11Å; L29-L33 HydrophobicContact CD1-CG 3.97Å; L29-L33 HydrophobicContact CD2-CD1 4.43Å; L29-L33 HydrophobicContact CG-CD1 3.8Å; L29-L33 HydrophobicContact CG-CG 4.06Å; L29-L33 VanDerWaalsContact O-CG 3.27Å; L29-L33 WeakPolarHBondContact O-CG 3.33Å; L29-L33 PolarHBondContact O-N 3.26Å; L29-L50 HydrophobicContact CB-CD2 3.89Å; L29-L50 HydrophobicContact CD2-CD2 3.76Å; L29-L50 HydrophobicContact CG-CD2 3.75Å; L29-A53 HydrophobicContact CD2-CB 4.27Å; L29-F59 HydrophobicContact CD2-CB 4.33Å; L29-F59 HydrophobicContact CD2-CD1 3.28Å; L29-F59 HydrophobicContact CD2-CE1 3.57Å; L29-F59 HydrophobicContact CD2-CG 3.9Å; L29-F59 HydrophobicContact CD2-CZ 4.4Å; L29-I76 HydrophobicContact CD1-CD1 3.77Å; L29-I76 HydrophobicContact CD2-CD1 3.86Å; L29-I108 HydrophobicContact CD1-CD1 3.42Å; L29-I108 VanDerWaalsContact CD1-CD1 3.42Å
30A98.1Very high96.2Very high0 Ų053.3 Ų53.30%029%0.285CS..Hα-helixtrans-51.7-51.4177.900000111.7R26 C27 R32 L33 E34 I46 L50 L144 M149R26-A30 WeakPolarHBondContact O-CB 3.09Å; R26-A30 PolarHBondContact O-N 3.16Å; C27-A30 PolarHBondContact O-N 2.68Å; A30-R32 VanDerWaalsContact C-N 3.3Å; A30-R32 PolarHBondContact O-N 3.31Å; A30-L33 PolarHBondContact O-N 3.29Å; A30-E34 WeakPolarHBondContact O-CB 3.41Å; A30-E34 PolarHBondContact O-N 3.35Å; A30-I46 HydrophobicContact CB-CG2 3.94Å; A30-L50 HydrophobicContact CB-CD1 3.77Å; A30-L50 HydrophobicContact CB-CD2 4.36Å; A30-L144 HydrophobicContact CB-CD2 4.11Å; A30-M149 HydrophobicContact CB-CE 4.01Å; A30-M149 HydrophobicContact CB-SD 3.71Å
31A96.8Very high96.8Very high14 Ų1451.6 Ų51.612%0.11627%0.273CS..Hα-helixtrans-66.9-30.517900000112.6C27 E28 L29 R35C27-A31 PolarHBondContact O-N 3.44Å; C27-A31 VanDerWaalsContact O-N 3.11Å; E28-A31 PolarHBondContact O-N 3.11Å; L29-A31 VanDerWaalsContact C-N 3.32Å; L29-A31 PolarHBondContact O-N 3.5Å; A31-R35 VanDerWaalsContact CB-NH2 3.33Å; A31-R35 WeakPolarHBondContact O-CB 3.38Å; A31-R35 WeakPolarHBondContact O-CG 3.48Å; A31-R35 VanDerWaalsContact O-CZ 3.31Å; A31-R35 PolarHBondContact O-N 3.2Å; A31-R35 VanDerWaalsContact O-N 3.08Å; A31-R35 PolarHBondContact O-NE 3.41Å
32R96.7Very high97.1Very high79 Ų7955.7 Ų55.730%0.29828%0.283SS..Hα-helixtrans-69-45.8174.8-171.865.8174.5-143.74.2111.7E28 L29 A30 R35 A36 I108E28-R32 PolarHBondContact O-N 3.38Å; L29-R32 CarbonylContact O-C 3.59Å; L29-R32 WeakPolarHBondContact O-CA 3.42Å; L29-R32 WeakPolarHBondContact O-CB 3.06Å; L29-R32 PolarHBondContact O-N 2.76Å; A30-R32 VanDerWaalsContact C-N 3.3Å; A30-R32 PolarHBondContact O-N 3.31Å; R32-R35 PolarHBondContact O-N 2.86Å; R32-A36 WeakPolarHBondContact O-CB 3.38Å; R32-A36 PolarHBondContact O-N 3.4Å; R32-A36 VanDerWaalsContact O-N 3.07Å; R32-I108 HydrophobicContact CG-CD1 3.92Å; R32-I108 HydrophobicContact CG-CG1 4.07Å
33L97.8Very high97.2Very high0 Ų057 Ų570%031%0.308CS..Hα-helixtrans-65.4-40.8177.8-61.6173.8000111.4L29 A30 A36 G37 L38 I46 W49 L50 F77 I108 I112L29-L33 HydrophobicContact CD1-CD1 4.2Å; L29-L33 HydrophobicContact CD1-CD2 4.11Å; L29-L33 HydrophobicContact CD1-CG 3.97Å; L29-L33 HydrophobicContact CD2-CD1 4.43Å; L29-L33 HydrophobicContact CG-CD1 3.8Å; L29-L33 HydrophobicContact CG-CG 4.06Å; L29-L33 VanDerWaalsContact O-CG 3.27Å; L29-L33 WeakPolarHBondContact O-CG 3.33Å; L29-L33 PolarHBondContact O-N 3.26Å; A30-L33 PolarHBondContact O-N 3.29Å; L33-A36 PolarHBondContact O-N 3.26Å; L33-G37 PolarHBondContact O-N 3.15Å; L33-L38 HydrophobicContact CB-CB 4.42Å; L33-L38 HydrophobicContact CB-CD1 4.11Å; L33-L38 HydrophobicContact CD2-CD1 3.58Å; L33-L38 HydrophobicContact CG-CD1 4.34Å; L33-L38 WeakPolarHBondContact O-CB 3.41Å; L33-L38 PolarHBondContact O-N 3.11Å; L33-L38 VanDerWaalsContact O-N 3.11Å; L33-I46 HydrophobicContact CB-CD1 3.87Å; L33-W49 HydrophobicContact CD1-CB 3.83Å; L33-L50 HydrophobicContact CD1-CD2 3.96Å; L33-L50 HydrophobicContact CD1-CG 4.27Å; L33-F77 HydrophobicContact CD2-CZ 3.83Å; L33-I108 HydrophobicContact CD2-CD1 4.32Å; L33-I112 HydrophobicContact CD2-CD1 3.86Å; L33-I112 HydrophobicContact CD2-CG1 4.04Å
34E96.2Very high97.1Very high47 Ų4753.7 Ų53.722%0.2229%0.289CS..Hα-helixtrans-58.9-51.4173-173.874.1-146.600111.1A30 A36 G37 N39 I46 M149 V151A30-E34 WeakPolarHBondContact O-CB 3.41Å; A30-E34 PolarHBondContact O-N 3.35Å; E34-A36 PolarHBondContact O-N 3.49Å; E34-G37 PolarHBondContact O-N 3.35Å; E34-N39 VanDerWaalsContact OE1-CB 3.31Å; E34-N39 WeakPolarHBondContact OE1-CB 3.25Å; E34-N39 PolarHBondContact OE1-ND2 3.21Å; E34-N39 WeakPolarHBondContact OE2-CB 3.22Å; E34-N39 VanDerWaalsContact OE2-CG 3.32Å; E34-N39 PolarHBondContact OE2-ND2 2.96Å; E34-I46 HydrophobicContact CB-CD1 4.32Å; E34-I46 HydrophobicContact CB-CG1 4.34Å; E34-I46 WeakPolarHBondContact OE2-CG1 3.36Å; E34-M149 HydrophobicContact CB-CE 4Å; E34-M149 HydrophobicContact CG-CE 4.3Å; E34-V151 HydrophobicContact CB-CG2 4Å; E34-V151 HydrophobicContact CG-CB 4.06Å; E34-V151 HydrophobicContact CG-CG2 3.64Å
35R95.9Very high97.1Very high141 Ų14154.1 Ų54.153%0.53230%0.297SS..Hα-helixtrans-59.3-29.2177.3-80.9-176.3-108.9105.6-2.4113.4A31 R32 G37 V151A31-R35 VanDerWaalsContact CB-NH2 3.33Å; A31-R35 WeakPolarHBondContact O-CB 3.38Å; A31-R35 WeakPolarHBondContact O-CG 3.48Å; A31-R35 VanDerWaalsContact O-CZ 3.31Å; A31-R35 PolarHBondContact O-N 3.2Å; A31-R35 VanDerWaalsContact O-N 3.08Å; A31-R35 PolarHBondContact O-NE 3.41Å; R32-R35 PolarHBondContact O-N 2.86Å; R35-G37 VanDerWaalsContact C-N 3.25Å; R35-G37 PolarHBondContact O-N 2.93Å; R35-V151 HydrophobicContact CB-CG1 4.48Å; R35-V151 HydrophobicContact CG-CB 4.43Å; R35-V151 HydrophobicContact CG-CG1 3.28Å; R35-V151 HydrophobicContact CG-CG2 4.27Å
36A96.3Very high97.1Very high24 Ų2447.4 Ų47.420%0.19827%0.265CS..THydrogen-bonded Turntrans-84.33.5176.500000113.6R32 L33 E34 I112R32-A36 WeakPolarHBondContact O-CB 3.38Å; R32-A36 PolarHBondContact O-N 3.4Å; R32-A36 VanDerWaalsContact O-N 3.07Å; L33-A36 PolarHBondContact O-N 3.26Å; E34-A36 PolarHBondContact O-N 3.49Å; A36-I112 HydrophobicContact CB-CD1 3.66Å; A36-I112 HydrophobicContact CB-CG2 4.01Å
37G95.8Very high97.1Very high41 Ų4144 Ų4442%0.42326%0.255SS..THydrogen-bonded Turntrans72.735.6175.300000113.5L33 E34 R35L33-G37 PolarHBondContact O-N 3.15Å; E34-G37 PolarHBondContact O-N 3.35Å; R35-G37 VanDerWaalsContact C-N 3.25Å; R35-G37 PolarHBondContact O-N 2.93Å
38L97.6Very high97.2Very high0 Ų043.6 Ų43.60%025%0.249CC..  trans-85.9-17173.1-74.4-175.1000113.8L33 G40 Y41 I46 W49 I112 K116L33-L38 HydrophobicContact CB-CB 4.42Å; L33-L38 HydrophobicContact CB-CD1 4.11Å; L33-L38 HydrophobicContact CD2-CD1 3.58Å; L33-L38 HydrophobicContact CG-CD1 4.34Å; L33-L38 WeakPolarHBondContact O-CB 3.41Å; L33-L38 PolarHBondContact O-N 3.11Å; L33-L38 VanDerWaalsContact O-N 3.11Å; L38-G40 PolarHBondContact O-N 3.06Å; L38-Y41 HydrophobicContact CD2-CD1 4.47Å; L38-Y41 HydrophobicContact CD2-CG 4.4Å; L38-Y41 WeakPolarHBondContact O-CB 3.32Å; L38-Y41 PolarHBondContact O-N 3.23Å; L38-I46 HydrophobicContact CB-CD1 4.04Å; L38-W49 HydrophobicContact CB-CD2 4.42Å; L38-W49 HydrophobicContact CB-CG 4.29Å; L38-W49 HydrophobicContact CD1-CD2 3.76Å; L38-W49 HydrophobicContact CD1-CE3 3.97Å; L38-W49 HydrophobicContact CD1-CG 4.01Å; L38-W49 HydrophobicContact CD1-CZ3 4.41Å; L38-W49 HydrophobicContact CD2-CD2 4.35Å; L38-W49 HydrophobicContact CD2-CH2 3.97Å; L38-W49 HydrophobicContact CD2-CZ2 3.65Å; L38-W49 HydrophobicContact CD2-CZ3 4.48Å; L38-W49 HydrophobicContact CG-CD2 4.42Å; L38-W49 PolarHBondContact O-NE1 2.93Å; L38-I112 HydrophobicContact CD1-CG1 4.19Å; L38-I112 HydrophobicContact CD1-CG2 3.91Å; L38-I112 HydrophobicContact CD2-CG2 4.02Å; L38-I112 HydrophobicContact CG-CG2 3.92Å; L38-K116 HydrophobicContact CD2-CD 3.77Å; L38-K116 HydrophobicContact CD2-CG 3.53Å
39N96.2Very high97.2Very high87 Ų8739.8 Ų39.847%0.46523%0.232SC..THydrogen-bonded Turntrans-67.6115.6177.6-166.415000110.9E34 Y41 I46E34-N39 VanDerWaalsContact OE1-CB 3.31Å; E34-N39 WeakPolarHBondContact OE1-CB 3.25Å; E34-N39 PolarHBondContact OE1-ND2 3.21Å; E34-N39 WeakPolarHBondContact OE2-CB 3.22Å; E34-N39 VanDerWaalsContact OE2-CG 3.32Å; E34-N39 PolarHBondContact OE2-ND2 2.96Å; N39-Y41 VanDerWaalsContact C-N 3.26Å; N39-Y41 PolarHBondContact O-N 3.29Å; N39-I46 HydrophobicContact CB-CD1 3.82Å; N39-I46 HydrophobicContact CB-CG1 3.82Å
40G96.3Very high97.2Very high47 Ų4739.8 Ų39.849%0.48523%0.232SC..THydrogen-bonded Turntrans78.92.1-174.600000114.3L38 K42 G43 Y44L38-G40 PolarHBondContact O-N 3.06Å; G40-K42 PolarHBondContact O-N 2.96Å; G40-K42 VanDerWaalsContact O-N 3.09Å; G40-G43 PolarHBondContact O-N 3.18Å; G40-Y44 CarbonylContact C-O 3.51Å; G40-Y44 VanDerWaalsContact CA-O 3.25Å; G40-Y44 WeakPolarHBondContact CA-O 3.3Å; G40-Y44 PolarHBondContact N-O 2.03Å
41Y97.3Very high97.3Very high52 Ų5239.9 Ų39.920%0.20423%0.232CC..BIsolated β-bridgetrans-62.7117.2179-175.6-98.6000110.1L38 N39 G43 Y44 W49 K116 V119 S120L38-Y41 HydrophobicContact CD2-CD1 4.47Å; L38-Y41 HydrophobicContact CD2-CG 4.4Å; L38-Y41 WeakPolarHBondContact O-CB 3.32Å; L38-Y41 PolarHBondContact O-N 3.23Å; N39-Y41 VanDerWaalsContact C-N 3.26Å; N39-Y41 PolarHBondContact O-N 3.29Å; Y41-G43 PolarHBondContact O-N 2.92Å; Y41-G43 VanDerWaalsContact O-N 3.13Å; Y41-Y44 PolarHBondContact N-O 3.28Å; Y41-Y44 PolarHBondContact O-N 3.5Å; Y41-Y44 VanDerWaalsContact O-N 3.11Å; Y41-W49 AromaticContact CD1-CZ2 3.99Å; Y41-W49 HydrophobicContact CD1-CZ2 3.99Å; Y41-K116 HydrophobicContact CD1-CG 4.04Å; Y41-K116 VanDerWaalsContact CD2-CE 3.47Å; Y41-K116 HydrophobicContact CD2-CG 4.49Å; Y41-K116 HydrophobicContact CE1-CB 3.76Å; Y41-K116 HydrophobicContact CE1-CG 3.71Å; Y41-K116 HydrophobicContact CE2-CB 4.4Å; Y41-K116 HydrophobicContact CE2-CD 4.34Å; Y41-K116 HydrophobicContact CE2-CG 4.2Å; Y41-K116 HydrophobicContact CG-CG 4.39Å; Y41-K116 WeakPolarHBondContact OH-CB 3.41Å; Y41-K116 PolarHBondContact OH-O 3.44Å; Y41-V119 HydrophobicContact CD1-CG1 4.23Å; Y41-V119 HydrophobicContact CE1-CB 4.21Å; Y41-V119 HydrophobicContact CE1-CG1 4.1Å; Y41-S120 PolarHBondContact OH-OG 3.42Å
42K96.9Very high97.4Very high128 Ų12839.2 Ų39.256%0.55723%0.226SC*.THydrogen-bonded Turntrans54.127.5-174.5-62.3-71.3-171.9170.40113.7G40 Y44 V119 S120G40-K42 PolarHBondContact O-N 2.96Å; G40-K42 VanDerWaalsContact O-N 3.09Å; K42-Y44 HydrophobicContact CB-CD2 4.24Å; K42-Y44 HydrophobicContact CB-CE2 4.42Å; K42-V119 HydrophobicContact CB-CG1 3.79Å; K42-V119 HydrophobicContact CG-CG1 3.93Å; K42-S120 WeakPolarHBondContact CE-OG 3.36Å
43G96.5Very high97.5Very high71 Ų7135.4 Ų35.473%0.73221%0.212SC*.THydrogen-bonded Turntrans87.43.6178.700000115.3G40 Y41G40-G43 PolarHBondContact O-N 3.18Å; Y41-G43 PolarHBondContact O-N 2.92Å; Y41-G43 VanDerWaalsContact O-N 3.13Å
44Y98Very high97.5Very high42 Ų4239.2 Ų39.217%0.16523%0.23CC..BIsolated β-bridgetrans-97.2133177.5-60.8-71.7000111.4G40 Y41 K42 D48 V119 L125 W131G40-Y44 CarbonylContact C-O 3.51Å; G40-Y44 VanDerWaalsContact CA-O 3.25Å; G40-Y44 WeakPolarHBondContact CA-O 3.3Å; G40-Y44 PolarHBondContact N-O 2.03Å; Y41-Y44 PolarHBondContact N-O 3.28Å; Y41-Y44 PolarHBondContact O-N 3.5Å; Y41-Y44 VanDerWaalsContact O-N 3.11Å; K42-Y44 HydrophobicContact CB-CD2 4.24Å; K42-Y44 HydrophobicContact CB-CE2 4.42Å; Y44-D48 HydrophobicContact CD1-CB 4.22Å; Y44-V119 HydrophobicContact CD2-CG1 4.06Å; Y44-V119 HydrophobicContact CE2-CG1 3.95Å; Y44-L125 HydrophobicContact CD1-CB 4.43Å; Y44-L125 HydrophobicContact CD1-CD1 3.55Å; Y44-L125 HydrophobicContact CD1-CG 4.06Å; Y44-L125 HydrophobicContact CD2-CD1 4.13Å; Y44-L125 HydrophobicContact CD2-CG 3.95Å; Y44-L125 HydrophobicContact CE1-CB 4.02Å; Y44-L125 HydrophobicContact CE1-CD1 4Å; Y44-L125 HydrophobicContact CE1-CG 4.13Å; Y44-L125 HydrophobicContact CE2-CB 4.3Å; Y44-L125 HydrophobicContact CE2-CG 4.03Å; Y44-L125 HydrophobicContact CG-CD1 3.61Å; Y44-L125 HydrophobicContact CG-CG 3.95Å; Y44-L125 PolarHBondContact OH-N 3.1Å; Y44-W131 HydrophobicContact CD1-CZ2 4.34Å; Y44-W131 HydrophobicContact CE1-CH2 4.09Å; Y44-W131 AromaticContact CE1-CZ2 3.64Å; Y44-W131 HydrophobicContact CE1-CZ2 3.64Å
45G97.6Very high97.6Very high21 Ų2141.9 Ų41.922%0.21624%0.238CC..  trans-87.4172.7175.700000112.3G47 D48G45-G47 PolarHBondContact O-N 3.13Å; G45-D48 PolarHBondContact N-OD2 3.2Å; G45-D48 WeakPolarHBondContact O-CB 3.02Å; G45-D48 PolarHBondContact O-N 2.96Å
46I98.1Very high97.8Very high2 Ų236.6 Ų36.61%0.0122%0.22CC..Hα-helixtrans-59.9-32.8178.9-61.5-53.5000112.8A30 L33 E34 L38 N39 D48 W49 L50 L144 M149A30-I46 HydrophobicContact CB-CG2 3.94Å; L33-I46 HydrophobicContact CB-CD1 3.87Å; E34-I46 HydrophobicContact CB-CD1 4.32Å; E34-I46 HydrophobicContact CB-CG1 4.34Å; E34-I46 WeakPolarHBondContact OE2-CG1 3.36Å; L38-I46 HydrophobicContact CB-CD1 4.04Å; N39-I46 HydrophobicContact CB-CD1 3.82Å; N39-I46 HydrophobicContact CB-CG1 3.82Å; I46-D48 VanDerWaalsContact C-N 3.26Å; I46-D48 PolarHBondContact O-N 3.31Å; I46-W49 PolarHBondContact O-N 2.94Å; I46-L50 HydrophobicContact CG2-CD1 3.85Å; I46-L50 HydrophobicContact CG2-CG 4Å; I46-L50 WeakPolarHBondContact O-CG 3.45Å; I46-L50 PolarHBondContact O-N 2.63Å; I46-L144 HydrophobicContact CB-CD2 4.13Å; I46-L144 HydrophobicContact CG2-CD2 3.81Å; I46-M149 HydrophobicContact CB-CE 4.34Å; I46-M149 HydrophobicContact CG1-CE 4.14Å; I46-M149 HydrophobicContact CG2-CE 4.1Å
47G98.3Very high97.9Very high6 Ų636 Ų366%0.06221%0.214CC..Hα-helixtrans-58.7-36.9174.900000113.1G45 C51G45-G47 PolarHBondContact O-N 3.13Å; G47-C51 VanDerWaalsContact O-CB 3.3Å; G47-C51 WeakPolarHBondContact O-CB 3.42Å; G47-C51 PolarHBondContact O-N 2.87Å
48D98.6Very high98Very high34 Ų3435.8 Ų35.818%0.18221%0.212CC..Hα-helixtrans-63.9-46.5176.4-62.3-78.9000111.8Y44 G45 I46 C51 M52 L125 L140Y44-D48 HydrophobicContact CD1-CB 4.22Å; G45-D48 PolarHBondContact N-OD2 3.2Å; G45-D48 WeakPolarHBondContact O-CB 3.02Å; G45-D48 PolarHBondContact O-N 2.96Å; I46-D48 VanDerWaalsContact C-N 3.26Å; I46-D48 PolarHBondContact O-N 3.31Å; D48-C51 PolarHBondContact O-N 3.36Å; D48-M52 WeakPolarHBondContact O-CB 3.33Å; D48-M52 PolarHBondContact O-N 3.42Å; D48-L125 HydrophobicContact CB-CD1 3.65Å; D48-L140 HydrophobicContact CB-CD1 4.33Å; D48-L140 WeakPolarHBondContact OD1-CD1 3.03Å
49W98.7Very high98.1Very high0 Ų036.4 Ų36.40%022%0.215CC..Hα-helixtrans-67.5-40.1179.9-65.3102.9000112.5L33 L38 Y41 I46 M52 A53 A115 V119 L125L33-W49 HydrophobicContact CD1-CB 3.83Å; L38-W49 HydrophobicContact CB-CD2 4.42Å; L38-W49 HydrophobicContact CB-CG 4.29Å; L38-W49 HydrophobicContact CD1-CD2 3.76Å; L38-W49 HydrophobicContact CD1-CE3 3.97Å; L38-W49 HydrophobicContact CD1-CG 4.01Å; L38-W49 HydrophobicContact CD1-CZ3 4.41Å; L38-W49 HydrophobicContact CD2-CD2 4.35Å; L38-W49 HydrophobicContact CD2-CH2 3.97Å; L38-W49 HydrophobicContact CD2-CZ2 3.65Å; L38-W49 HydrophobicContact CD2-CZ3 4.48Å; L38-W49 HydrophobicContact CG-CD2 4.42Å; L38-W49 PolarHBondContact O-NE1 2.93Å; Y41-W49 AromaticContact CD1-CZ2 3.99Å; Y41-W49 HydrophobicContact CD1-CZ2 3.99Å; I46-W49 PolarHBondContact O-N 2.94Å; W49-M52 HydrophobicContact CE3-CE 3.79Å; W49-M52 HydrophobicContact CZ3-CE 4.07Å; W49-A53 WeakPolarHBondContact O-CB 3.45Å; W49-A53 PolarHBondContact O-N 3.16Å; W49-A115 HydrophobicContact CZ3-CB 4.04Å; W49-V119 HydrophobicContact CH2-CB 4.29Å; W49-V119 HydrophobicContact CH2-CG2 3.53Å; W49-V119 HydrophobicContact CZ2-CG2 4.25Å; W49-V119 HydrophobicContact CZ3-CG2 4.23Å; W49-L125 HydrophobicContact CD2-CD2 4.39Å; W49-L125 HydrophobicContact CE3-CD2 3.94Å; W49-L125 HydrophobicContact CH2-CD2 3.89Å; W49-L125 HydrophobicContact CZ2-CD2 4.28Å; W49-L125 HydrophobicContact CZ3-CD2 3.68Å
50L98.8Very high98.2Very high0 Ų034.3 Ų34.30%020%0.203CC..Hα-helixtrans-64.6-44.6174-72.3173.9000111.5R26 L29 A30 L33 I46 A53 H54 F59 W143 L144R26-L50 HydrophobicContact CG-CD1 4.29Å; L29-L50 HydrophobicContact CB-CD2 3.89Å; L29-L50 HydrophobicContact CD2-CD2 3.76Å; L29-L50 HydrophobicContact CG-CD2 3.75Å; A30-L50 HydrophobicContact CB-CD1 3.77Å; A30-L50 HydrophobicContact CB-CD2 4.36Å; L33-L50 HydrophobicContact CD1-CD2 3.96Å; L33-L50 HydrophobicContact CD1-CG 4.27Å; I46-L50 HydrophobicContact CG2-CD1 3.85Å; I46-L50 HydrophobicContact CG2-CG 4Å; I46-L50 WeakPolarHBondContact O-CG 3.45Å; I46-L50 PolarHBondContact O-N 2.63Å; L50-A53 PolarHBondContact O-N 3.37Å; L50-H54 WeakPolarHBondContact O-CB 3.33Å; L50-H54 PolarHBondContact O-N 2.95Å; L50-F59 HydrophobicContact CD2-CE1 4.27Å; L50-F59 HydrophobicContact CD2-CZ 4.26Å; L50-F59 VanDerWaalsContact O-CE1 3.22Å; L50-F59 WeakPolarHBondContact O-CE1 3.38Å; L50-W143 HydrophobicContact CB-CB 4.24Å; L50-W143 HydrophobicContact CB-CD2 4.2Å; L50-W143 HydrophobicContact CB-CE3 3.91Å; L50-W143 HydrophobicContact CB-CG 4.37Å; L50-W143 HydrophobicContact CD1-CB 4.12Å; L50-W143 WeakPolarHBondContact CD1-O 3.25Å; L50-L144 HydrophobicContact CD1-CD2 4.03Å
51C98.8Very high98.3Very high1 Ų132 Ų321%0.00718%0.18CC..Hα-helixtrans-60.4-48.7177.4-174.60000111.1G47 D48 H54 Y55 C135 L140 W143G47-C51 VanDerWaalsContact O-CB 3.3Å; G47-C51 WeakPolarHBondContact O-CB 3.42Å; G47-C51 PolarHBondContact O-N 2.87Å; D48-C51 PolarHBondContact O-N 3.36Å; C51-H54 PolarHBondContact O-N 2.97Å; C51-Y55 VanDerWaalsContact O-CD2 3.32Å; C51-Y55 WeakPolarHBondContact O-CD2 3.45Å; C51-Y55 PolarHBondContact O-N 3.39Å; C51-Y55 VanDerWaalsContact O-N 3.15Å; C51-C135 HydrophobicContact CB-CB 3.79Å; C51-C135 WeakPolarHBondContact CB-SG 2.99Å; C51-C135 VanDerWaalsContact SG-CA 3.51Å; C51-C135 WeakPolarHBondContact SG-CB 3.48Å; C51-C135 CovalentContact SG-SG 2.03Å; C51-C135 PolarHBondContact SG-SG 2.81Å; C51-L140 HydrophobicContact CB-CD1 4.1Å; C51-L140 HydrophobicContact CB-CD2 4.09Å; C51-W143 HydrophobicContact CB-CD2 4.34Å; C51-W143 HydrophobicContact CB-CZ2 4.07Å
52M98.6Very high98.3Very high0 Ų031.6 Ų31.60%019%0.187CC..Hα-helixtrans-57.9-54.7177.4-178.9-87.7-70.900111.3D48 W49 H54 Y55 E56 F77 L125 W128 W131D48-M52 WeakPolarHBondContact O-CB 3.33Å; D48-M52 PolarHBondContact O-N 3.42Å; W49-M52 HydrophobicContact CE3-CE 3.79Å; W49-M52 HydrophobicContact CZ3-CE 4.07Å; M52-H54 VanDerWaalsContact C-N 3.25Å; M52-H54 PolarHBondContact O-N 3.05Å; M52-Y55 PolarHBondContact O-N 3.3Å; M52-Y55 VanDerWaalsContact O-N 3.11Å; M52-E56 HydrophobicContact CG-CG 4.08Å; M52-E56 WeakPolarHBondContact O-CB 3.37Å; M52-E56 VanDerWaalsContact O-CG 3.32Å; M52-E56 WeakPolarHBondContact O-CG 3.41Å; M52-E56 PolarHBondContact O-N 3.43Å; M52-E56 HydrophobicContact SD-CB 4.46Å; M52-E56 HydrophobicContact SD-CG 3.7Å; M52-F77 HydrophobicContact CE-CB 4.25Å; M52-F77 HydrophobicContact CE-CD1 3.32Å; M52-F77 HydrophobicContact CE-CE1 3.83Å; M52-F77 HydrophobicContact CE-CG 3.95Å; M52-F77 HydrophobicContact SD-CB 4.33Å; M52-F77 HydrophobicContact SD-CD1 3.82Å; M52-F77 HydrophobicContact SD-CG 4.47Å; M52-L125 HydrophobicContact CE-CD2 4.26Å; M52-W128 HydrophobicContact CE-CZ2 4.49Å; M52-W128 HydrophobicContact CG-CB 4.11Å; M52-W128 HydrophobicContact CG-CD2 4.4Å; M52-W128 HydrophobicContact CG-CG 3.98Å; M52-W128 HydrophobicContact SD-CD2 4.37Å; M52-W128 HydrophobicContact SD-CG 4.18Å; M52-W131 HydrophobicContact CB-CB 4.18Å; M52-W131 HydrophobicContact CB-CG 4.48Å; M52-W131 HydrophobicContact CG-CB 4.05Å
53A98.8Very high98.4Very high0 Ų029.2 Ų29.20%018%0.177CC..Hα-helixtrans-59.3-35.2-178.500000113.1L29 W49 L50 S57 G58 F59 I76 F77L29-A53 HydrophobicContact CD2-CB 4.27Å; W49-A53 WeakPolarHBondContact O-CB 3.45Å; W49-A53 PolarHBondContact O-N 3.16Å; L50-A53 PolarHBondContact O-N 3.37Å; A53-S57 PolarHBondContact O-N 3.08Å; A53-S57 PolarHBondContact O-OG 3.14Å; A53-G58 PolarHBondContact O-N 2.8Å; A53-F59 HydrophobicContact CB-CD1 3.87Å; A53-F59 HydrophobicContact CB-CE1 3.93Å; A53-I76 HydrophobicContact CB-CG1 4.26Å; A53-F77 HydrophobicContact CB-CD1 4.04Å; A53-F77 HydrophobicContact CB-CE1 3.91Å
54H98.8Very high98.5Very high79 Ų7927.9 Ų27.937%0.36615%0.154SC..Hα-helixtrans-64.7-46.8176.318076.2000112.2L50 C51 M52 E56 G58 F59 W143L50-H54 WeakPolarHBondContact O-CB 3.33Å; L50-H54 PolarHBondContact O-N 2.95Å; C51-H54 PolarHBondContact O-N 2.97Å; M52-H54 VanDerWaalsContact C-N 3.25Å; M52-H54 PolarHBondContact O-N 3.05Å; H54-E56 VanDerWaalsContact C-N 3.33Å; H54-G58 VanDerWaalsContact O-CA 3.25Å; H54-G58 WeakPolarHBondContact O-CA 3.27Å; H54-G58 PolarHBondContact O-N 2.78Å; H54-F59 HydrophobicContact CB-CD1 4.35Å; H54-F59 HydrophobicContact CB-CE1 3.67Å; H54-F59 HydrophobicContact CB-CE2 4.4Å; H54-F59 HydrophobicContact CB-CZ 3.7Å; H54-W143 HydrophobicContact CB-CH2 3.4Å; H54-W143 VanDerWaalsContact CB-CH2 3.4Å; H54-W143 HydrophobicContact CB-CZ2 4.27Å; H54-W143 HydrophobicContact CB-CZ3 3.8Å; H54-W143 AromaticContact CD2-CH2 3.6Å; H54-W143 AromaticContact CG-CH2 3.4Å; H54-W143 AromaticContact CG-CZ3 3.98Å
55Y98.6Very high98.5Very high103 Ų10329.6 Ų29.640%0.40417%0.167SC..Hα-helixtrans-77.1-21.2-178.1-79.6-76.2000113.5C51 M52 H134 W143C51-Y55 VanDerWaalsContact O-CD2 3.32Å; C51-Y55 WeakPolarHBondContact O-CD2 3.45Å; C51-Y55 PolarHBondContact O-N 3.39Å; C51-Y55 VanDerWaalsContact O-N 3.15Å; M52-Y55 PolarHBondContact O-N 3.3Å; M52-Y55 VanDerWaalsContact O-N 3.11Å; Y55-H134 HydrophobicContact CD1-CB 3.89Å; Y55-H134 AromaticContact CD1-CD2 3.67Å; Y55-H134 AromaticContact CD1-CG 3.56Å; Y55-H134 AromaticContact CD1-ND1 3.93Å; Y55-H134 HydrophobicContact CD2-CB 3.49Å; Y55-H134 VanDerWaalsContact CD2-CB 3.49Å; Y55-H134 HydrophobicContact CE1-CB 3.81Å; Y55-H134 AromaticContact CE1-CG 3.52Å; Y55-H134 AromaticContact CE1-ND1 3.49Å; Y55-H134 WeakPolarHBondContact CE1-ND1 3.5Å; Y55-H134 HydrophobicContact CE2-CB 3.43Å; Y55-H134 VanDerWaalsContact CE2-CB 3.43Å; Y55-H134 HydrophobicContact CG-CB 3.73Å; Y55-H134 AromaticContact CG-CG 3.87Å; Y55-H134 AromaticContact CZ-CG 3.8Å; Y55-H134 AromaticContact CZ-ND1 3.86Å; Y55-W143 HydrophobicContact CE2-CZ2 4.38Å
56E98.6Very high98.5Very high31 Ų3134.9 Ų34.915%0.14519%0.185CC..Hα-helixtrans-81.7-45.5174.4-67.7-58165.600112.4M52 H54 F63 Q78 W128 S130M52-E56 HydrophobicContact CG-CG 4.08Å; M52-E56 WeakPolarHBondContact O-CB 3.37Å; M52-E56 VanDerWaalsContact O-CG 3.32Å; M52-E56 WeakPolarHBondContact O-CG 3.41Å; M52-E56 PolarHBondContact O-N 3.43Å; M52-E56 HydrophobicContact SD-CB 4.46Å; M52-E56 HydrophobicContact SD-CG 3.7Å; H54-E56 VanDerWaalsContact C-N 3.33Å; E56-F63 WeakPolarHBondContact O-CE1 3.1Å; E56-Q78 HydrophobicContact CB-CB 4.06Å; E56-Q78 HydrophobicContact CB-CG 3.7Å; E56-Q78 HydrophobicContact CG-CB 4.44Å; E56-Q78 VanDerWaalsContact O-CG 3.31Å; E56-Q78 WeakPolarHBondContact O-CG 3.46Å; E56-W128 WeakPolarHBondContact OE1-CB 3.37Å; E56-W128 VanDerWaalsContact OE1-CD1 3.27Å; E56-S130 WeakPolarHBondContact OE1-CB 3.34Å; E56-S130 PolarHBondContact OE1-OG 2.92Å; E56-S130 PolarHBondContact OE2-OG 2.85Å
57S98.8Very high98.5Very high11 Ų1137 Ų378%0.07720%0.197CC..Hα-helixtrans-135.8-3.3-170.363.70000115.2A53 F59 D60 I76A53-S57 PolarHBondContact O-N 3.08Å; A53-S57 PolarHBondContact O-OG 3.14Å; S57-F59 PolarHBondContact O-N 3.01Å; S57-F59 PolarHBondContact OG-N 2.99Å; S57-D60 WeakPolarHBondContact O-CB 3.45Å; S57-D60 PolarHBondContact O-N 3.35Å; S57-D60 VanDerWaalsContact O-N 3.16Å; S57-I76 WeakPolarHBondContact OG-CA 3.44Å; S57-I76 PolarHBondContact OG-O 3.11Å
58G98.6Very high98.4Very high36 Ų3643.5 Ų43.537%0.37124%0.238SC..THydrogen-bonded Turntrans62.823.8-169.700000113.4A53 H54 D60A53-G58 PolarHBondContact O-N 2.8Å; H54-G58 VanDerWaalsContact O-CA 3.25Å; H54-G58 WeakPolarHBondContact O-CA 3.27Å; H54-G58 PolarHBondContact O-N 2.78Å; G58-D60 VanDerWaalsContact C-N 3.3Å
59F98.8Very high98.2Very high14 Ų1447.8 Ų47.86%0.06126%0.261CS..THydrogen-bonded Turntrans70.315.1-173.1-48.2-42.4000115.9I23 Y24 R26 L29 L50 A53 H54 S57 W143I23-F59 WeakPolarHBondContact CA-O 3.07Å; Y24-F59 PolarHBondContact N-O 2.93Å; Y24-F59 WeakPolarHBondContact O-CB 3.32Å; Y24-F59 WeakPolarHBondContact O-CD2 3.45Å; R26-F59 HydrophobicContact CB-CE2 4.05Å; R26-F59 HydrophobicContact CG-CE2 4.44Å; L29-F59 HydrophobicContact CD2-CB 4.33Å; L29-F59 HydrophobicContact CD2-CD1 3.28Å; L29-F59 HydrophobicContact CD2-CE1 3.57Å; L29-F59 HydrophobicContact CD2-CG 3.9Å; L29-F59 HydrophobicContact CD2-CZ 4.4Å; L50-F59 HydrophobicContact CD2-CE1 4.27Å; L50-F59 HydrophobicContact CD2-CZ 4.26Å; L50-F59 VanDerWaalsContact O-CE1 3.22Å; L50-F59 WeakPolarHBondContact O-CE1 3.38Å; A53-F59 HydrophobicContact CB-CD1 3.87Å; A53-F59 HydrophobicContact CB-CE1 3.93Å; H54-F59 HydrophobicContact CB-CD1 4.35Å; H54-F59 HydrophobicContact CB-CE1 3.67Å; H54-F59 HydrophobicContact CB-CE2 4.4Å; H54-F59 HydrophobicContact CB-CZ 3.7Å; S57-F59 PolarHBondContact O-N 3.01Å; S57-F59 PolarHBondContact OG-N 2.99Å; F59-W143 HydrophobicContact CE2-CZ3 4.32Å; F59-W143 HydrophobicContact CZ-CE3 4.28Å; F59-W143 AromaticContact CZ-CZ3 3.71Å; F59-W143 HydrophobicContact CZ-CZ3 3.71Å
60D98.6Very high98.1Very high42 Ų4249.9 Ų49.923%0.22528%0.282CS..BIsolated β-bridgetrans-86.6116.4176.4-173.7-0.7000111.3I23 S57 G58 A62 F63I23-D60 HydrophobicContact CD1-CB 4.49Å; I23-D60 HydrophobicContact CG1-CB 3.9Å; S57-D60 WeakPolarHBondContact O-CB 3.45Å; S57-D60 PolarHBondContact O-N 3.35Å; S57-D60 VanDerWaalsContact O-N 3.16Å; G58-D60 VanDerWaalsContact C-N 3.3Å; D60-A62 VanDerWaalsContact C-N 3.26Å; D60-A62 PolarHBondContact O-N 3.06Å; D60-A62 PolarHBondContact OD1-N 3.32Å; D60-F63 HydrophobicContact CB-CB 4.13Å; D60-F63 WeakPolarHBondContact O-CB 3.42Å; D60-F63 PolarHBondContact O-N 2.88Å
61T98.6Very high98.1Very high0 Ų049.9 Ų49.90%028%0.283CS..THydrogen-bonded Turntrans-71.5-19176.868.90000112.9K22 Y24 F63 G75 I76 L104 N105 I108K22-T61 PolarHBondContact N-OG1 3.09Å; K22-T61 WeakPolarHBondContact O-CG2 3.42Å; K22-T61 PolarHBondContact O-N 3.28Å; K22-T61 PolarHBondContact O-OG1 2.78Å; Y24-T61 HydrophobicContact CD2-CG2 3.95Å; Y24-T61 HydrophobicContact CE2-CG2 3.83Å; T61-F63 VanDerWaalsContact C-N 3.33Å; T61-G75 WeakPolarHBondContact O-CA 3.32Å; T61-I76 HydrophobicContact CG2-CB 4.35Å; T61-I76 HydrophobicContact CG2-CD1 4.37Å; T61-L104 WeakPolarHBondContact O-CA 3.39Å; T61-N105 WeakPolarHBondContact CB-O 3.28Å; T61-N105 PolarHBondContact OG1-O 3.27Å; T61-I108 HydrophobicContact CG2-CG2 3.52Å
62A97.6Very high98.1Very high43 Ų4350.3 Ų50.336%0.35529%0.285SS..THydrogen-bonded Turntrans-89.72.7176.600000113.3A21 D60 V64A21-A62 HydrophobicContact CB-CB 3.52Å; D60-A62 VanDerWaalsContact C-N 3.26Å; D60-A62 PolarHBondContact O-N 3.06Å; D60-A62 PolarHBondContact OD1-N 3.32Å; A62-V64 PolarHBondContact O-N 2.92Å
63F98.4Very high98.1Very high77 Ų7752 Ų5234%0.33829%0.294SS..  trans-68.3126.7-175.7-167.6-114.3000111.3E56 D60 T61 D65 G75 Q78E56-F63 WeakPolarHBondContact O-CE1 3.1Å; D60-F63 HydrophobicContact CB-CB 4.13Å; D60-F63 WeakPolarHBondContact O-CB 3.42Å; D60-F63 PolarHBondContact O-N 2.88Å; T61-F63 VanDerWaalsContact C-N 3.33Å; F63-D65 HydrophobicContact CE1-CB 4.28Å; F63-G75 PolarHBondContact O-N 2.95Å; F63-Q78 HydrophobicContact CD1-CG 4.23Å; F63-Q78 VanDerWaalsContact CD1-NE2 3.33Å; F63-Q78 PolarHBondContact O-NE2 2.97Å; F63-Q78 VanDerWaalsContact O-NE2 3.07Å
64V98.4Very high98.1Very high43 Ų4352.7 Ų52.726%0.26130%0.296SS..EExtended strand (participates in β ladder)trans-130126.7175.6179.60000108.4A62 E73 Y74 L104A62-V64 PolarHBondContact O-N 2.92Å; V64-E73 VanDerWaalsContact CA-O 3.29Å; V64-E73 WeakPolarHBondContact CA-O 3.07Å; V64-Y74 HydrophobicContact CG1-CE1 4.3Å; V64-Y74 HydrophobicContact CG2-CD1 4.04Å; V64-Y74 HydrophobicContact CG2-CE1 4.3Å; V64-L104 HydrophobicContact CG2-CD1 3.91Å; V64-L104 HydrophobicContact CG2-CD2 3.64Å; V64-L104 HydrophobicContact CG2-CG 4.45Å
65D98.2Very high98.1Very high79 Ų7948.9 Ų48.942%0.42228%0.279SS..EExtended strand (participates in β ladder)trans-113.8147.5170.6-165.518.2000110.7F63 S72 E73F63-D65 HydrophobicContact CE1-CB 4.28Å; D65-S72 CarbonylContact O-C 3.48Å; D65-S72 WeakPolarHBondContact O-CA 3.22Å; D65-S72 VanDerWaalsContact O-CB 3.27Å; D65-S72 WeakPolarHBondContact O-CB 3.36Å; D65-E73 HydrophobicContact CB-CB 4.31Å; D65-E73 PolarHBondContact N-O 2.83Å; D65-E73 VanDerWaalsContact N-O 3.11Å; D65-E73 PolarHBondContact O-N 2.92Å
66H98.1Very high98.1Very high131 Ų13144 Ų4461%0.60626%0.259SS*.EExtended strand (participates in β ladder)trans-114.9120-174.1-63.7-59.8000110.7S72H66-S72 PolarHBondContact ND1-OG 3.25Å
67N97.6Very high98.1Very high47 Ų4742.5 Ų42.525%0.25125%0.252SS..  trans-84.8149.9-178.3-68.9-46.3000111.9D69 G70 S71 E73 N80N67-D69 WeakPolarHBondContact CB-OD1 3.31Å; N67-D69 PolarHBondContact O-N 3.46Å; N67-D69 VanDerWaalsContact O-N 3.14Å; N67-G70 PolarHBondContact O-N 3.43Å; N67-S71 WeakPolarHBondContact CB-O 3.48Å; N67-S71 WeakPolarHBondContact CB-OG 3.48Å; N67-S71 PolarHBondContact N-O 3Å; N67-S71 PolarHBondContact ND2-OG 3.14Å; N67-E73 PolarHBondContact ND2-OE1 3.18Å; N67-N80 PolarHBondContact ND2-ND2 2.85Å; N67-N80 VanDerWaalsContact ND2-ND2 3.17Å
68P96.5Very high98.1Very high143 Ų14342.6 Ų42.693%0.92925%0.251SS*.THydrogen-bonded Turntrans-61.3-21.2177.1-24.934.6000115G70P68-G70 PolarHBondContact O-N 2.79Å
69D94.9Very high98.1Very high123 Ų12340.9 Ų40.966%0.65823%0.234SC*.THydrogen-bonded Turntrans-81.40.3177.269.2-4.2000113.3N67 S71N67-D69 WeakPolarHBondContact CB-OD1 3.31Å; N67-D69 PolarHBondContact O-N 3.46Å; N67-D69 VanDerWaalsContact O-N 3.14Å; D69-S71 VanDerWaalsContact C-N 3.32Å; D69-S71 WeakPolarHBondContact OD1-CB 3.31Å; D69-S71 PolarHBondContact OD1-N 3.38Å; D69-S71 PolarHBondContact OD1-OG 3.3Å
70G95.9Very high98Very high44 Ų4441.1 Ų41.145%0.45424%0.236SC..SBendtrans85.10.1-179.400000114.2N67 P68 T90N67-G70 PolarHBondContact O-N 3.43Å; P68-G70 PolarHBondContact O-N 2.79Å; G70-T90 PolarHBondContact O-OG1 2.82Å
71S98.4Very high98Very high1 Ų139.1 Ų39.11%0.00723%0.225CC..  trans-75.8166.6164.4710000110.9N67 D69 N80 S81N67-S71 WeakPolarHBondContact CB-O 3.48Å; N67-S71 WeakPolarHBondContact CB-OG 3.48Å; N67-S71 PolarHBondContact N-O 3Å; N67-S71 PolarHBondContact ND2-OG 3.14Å; D69-S71 VanDerWaalsContact C-N 3.32Å; D69-S71 WeakPolarHBondContact OD1-CB 3.31Å; D69-S71 PolarHBondContact OD1-N 3.38Å; D69-S71 PolarHBondContact OD1-OG 3.3Å; S71-N80 PolarHBondContact OG-ND2 3.2Å; S71-S81 WeakPolarHBondContact CA-OG 3.32Å
72S98.7Very high98Very high9 Ų940.1 Ų40.16%0.06323%0.234CC..EExtended strand (participates in β ladder)trans-141.1151.4174.2-58.50000109.8D65 H66 Y74 N80 S81D65-S72 CarbonylContact O-C 3.48Å; D65-S72 WeakPolarHBondContact O-CA 3.22Å; D65-S72 VanDerWaalsContact O-CB 3.27Å; D65-S72 WeakPolarHBondContact O-CB 3.36Å; H66-S72 PolarHBondContact ND1-OG 3.25Å; S72-Y74 VanDerWaalsContact CB-CE2 3.48Å; S72-Y74 WeakPolarHBondContact O-CD2 3.25Å; S72-Y74 WeakPolarHBondContact O-CE2 3.29Å; S72-N80 CarbonylContact O-C 3.53Å; S72-N80 WeakPolarHBondContact O-CA 3.32Å; S72-S81 PolarHBondContact N-OG 3.4Å; S72-S81 PolarHBondContact O-N 3.11Å; S72-S81 PolarHBondContact O-OG 3.12Å
73E98.6Very high98Very high37 Ų3744.7 Ų44.717%0.17324%0.242CC..EExtended strand (participates in β ladder)trans-100.2132.6178.5-56.2-59162.500109.3V64 D65 N67 Q78 N80V64-E73 VanDerWaalsContact CA-O 3.29Å; V64-E73 WeakPolarHBondContact CA-O 3.07Å; D65-E73 HydrophobicContact CB-CB 4.31Å; D65-E73 PolarHBondContact N-O 2.83Å; D65-E73 VanDerWaalsContact N-O 3.11Å; D65-E73 PolarHBondContact O-N 2.92Å; N67-E73 PolarHBondContact ND2-OE1 3.18Å; E73-Q78 HydrophobicContact CB-CB 3.89Å; E73-Q78 HydrophobicContact CB-CG 4.32Å; E73-N80 PolarHBondContact OE1-ND2 2.73Å; E73-N80 WeakPolarHBondContact OE2-CA 2.85Å; E73-N80 WeakPolarHBondContact OE2-CB 3.05Å; E73-N80 PolarHBondContact OE2-N 2.79Å
74Y98.8Very high98Very high13 Ų1342.1 Ų42.15%0.05123%0.23CC..EExtended strand (participates in β ladder)trans-121.9138.5-171.8-68.6-100.4000112.9V64 S72 Q78 L79 N87 C100 L104V64-Y74 HydrophobicContact CG1-CE1 4.3Å; V64-Y74 HydrophobicContact CG2-CD1 4.04Å; V64-Y74 HydrophobicContact CG2-CE1 4.3Å; S72-Y74 VanDerWaalsContact CB-CE2 3.48Å; S72-Y74 WeakPolarHBondContact O-CD2 3.25Å; S72-Y74 WeakPolarHBondContact O-CE2 3.29Å; Y74-Q78 WeakPolarHBondContact O-CA 3.45Å; Y74-Q78 PolarHBondContact O-N 2.77Å; Y74-L79 PolarHBondContact N-O 3.43Å; Y74-L79 VanDerWaalsContact N-O 3.1Å; Y74-L79 PolarHBondContact O-N 3.29Å; Y74-N87 WeakPolarHBondContact OH-CB 3.34Å; Y74-N87 PolarHBondContact OH-ND2 3.16Å; Y74-C100 HydrophobicContact CD1-CB 3.7Å; Y74-C100 HydrophobicContact CD2-CB 3.76Å; Y74-C100 HydrophobicContact CE1-CB 3.73Å; Y74-C100 HydrophobicContact CE2-CB 3.79Å; Y74-C100 HydrophobicContact CG-CB 3.73Å; Y74-L104 HydrophobicContact CD1-CD1 4.07Å; Y74-L104 HydrophobicContact CD1-CD2 4.03Å; Y74-L104 HydrophobicContact CD1-CG 4.17Å; Y74-L104 HydrophobicContact CE1-CD1 4.41Å
75G98.6Very high98.1Very high0 Ų040.1 Ų40.10%022%0.217CC..THydrogen-bonded Turntrans74.2-166.8163.500000114.1T61 F63 F77 Q78T61-G75 WeakPolarHBondContact O-CA 3.32Å; F63-G75 PolarHBondContact O-N 2.95Å; G75-F77 PolarHBondContact O-N 3.33Å; G75-F77 VanDerWaalsContact O-N 3.13Å; G75-Q78 PolarHBondContact O-N 3.07Å; G75-Q78 VanDerWaalsContact O-N 3.08Å; G75-Q78 PolarHBondContact O-NE2 3.39Å
76I98.8Very high98.1Very high0 Ų039.3 Ų39.30%021%0.213CC..THydrogen-bonded Turntrans-64.6-25.4-167.4-164.3167.9000113.4Y24 L29 A53 S57 T61 I108 D111Y24-I76 HydrophobicContact CD2-CD1 4.17Å; L29-I76 HydrophobicContact CD1-CD1 3.77Å; L29-I76 HydrophobicContact CD2-CD1 3.86Å; A53-I76 HydrophobicContact CB-CG1 4.26Å; S57-I76 WeakPolarHBondContact OG-CA 3.44Å; S57-I76 PolarHBondContact OG-O 3.11Å; T61-I76 HydrophobicContact CG2-CB 4.35Å; T61-I76 HydrophobicContact CG2-CD1 4.37Å; I76-I108 HydrophobicContact CD1-CD1 4.44Å; I76-I108 HydrophobicContact CD1-CG2 4.44Å; I76-I108 HydrophobicContact CG2-CB 4.41Å; I76-I108 HydrophobicContact CG2-CG2 4.04Å; I76-D111 HydrophobicContact CG2-CB 4.11Å
77F98.6Very high98.1Very high0 Ų033.8 Ų33.80%019%0.188CC..THydrogen-bonded Turntrans-109.58.4178.6-56.2-46.8000113.9L33 M52 A53 G75 L79 D111 I112 A115 W128L33-F77 HydrophobicContact CD2-CZ 3.83Å; M52-F77 HydrophobicContact CE-CB 4.25Å; M52-F77 HydrophobicContact CE-CD1 3.32Å; M52-F77 HydrophobicContact CE-CE1 3.83Å; M52-F77 HydrophobicContact CE-CG 3.95Å; M52-F77 HydrophobicContact SD-CB 4.33Å; M52-F77 HydrophobicContact SD-CD1 3.82Å; M52-F77 HydrophobicContact SD-CG 4.47Å; A53-F77 HydrophobicContact CB-CD1 4.04Å; A53-F77 HydrophobicContact CB-CE1 3.91Å; G75-F77 PolarHBondContact O-N 3.33Å; G75-F77 VanDerWaalsContact O-N 3.13Å; F77-L79 HydrophobicContact CB-CD2 4.11Å; F77-L79 HydrophobicContact CB-CG 4.35Å; F77-D111 HydrophobicContact CD2-CB 3.78Å; F77-D111 HydrophobicContact CE2-CB 3.92Å; F77-I112 HydrophobicContact CE2-CB 4.47Å; F77-I112 HydrophobicContact CE2-CG1 3.78Å; F77-I112 HydrophobicContact CZ-CG1 4.06Å; F77-A115 HydrophobicContact CD2-CB 3.74Å; F77-A115 HydrophobicContact CE2-CB 4.12Å; F77-A115 HydrophobicContact CG-CB 4.35Å; F77-W128 PolarHBondContact O-NE1 3.11Å
78Q98.7Very high98.1Very high12 Ų1235 Ų356%0.05621%0.212CC..THydrogen-bonded Turntrans50.767.3177.6-68.6-62.2-86.900112.1E56 F63 E73 Y74 G75E56-Q78 HydrophobicContact CB-CB 4.06Å; E56-Q78 HydrophobicContact CB-CG 3.7Å; E56-Q78 HydrophobicContact CG-CB 4.44Å; E56-Q78 VanDerWaalsContact O-CG 3.31Å; E56-Q78 WeakPolarHBondContact O-CG 3.46Å; F63-Q78 HydrophobicContact CD1-CG 4.23Å; F63-Q78 VanDerWaalsContact CD1-NE2 3.33Å; F63-Q78 PolarHBondContact O-NE2 2.97Å; F63-Q78 VanDerWaalsContact O-NE2 3.07Å; E73-Q78 HydrophobicContact CB-CB 3.89Å; E73-Q78 HydrophobicContact CB-CG 4.32Å; Y74-Q78 WeakPolarHBondContact O-CA 3.45Å; Y74-Q78 PolarHBondContact O-N 2.77Å; G75-Q78 PolarHBondContact O-N 3.07Å; G75-Q78 VanDerWaalsContact O-N 3.08Å; G75-Q78 PolarHBondContact O-NE2 3.39Å
79L98.6Very high98Very high1 Ų134.8 Ų34.81%0.00520%0.201CC..EExtended strand (participates in β ladder)trans-88.8116.7-178.1-56.1177.3000110.5Y74 F77 W84 L103 C114 I118 W128Y74-L79 PolarHBondContact N-O 3.43Å; Y74-L79 VanDerWaalsContact N-O 3.1Å; Y74-L79 PolarHBondContact O-N 3.29Å; F77-L79 HydrophobicContact CB-CD2 4.11Å; F77-L79 HydrophobicContact CB-CG 4.35Å; L79-W84 HydrophobicContact CB-CB 4.45Å; L79-L103 HydrophobicContact CB-CD1 3.84Å; L79-L103 HydrophobicContact CD1-CD1 3.7Å; L79-L103 HydrophobicContact CD1-CD2 3.68Å; L79-L103 HydrophobicContact CD1-CG 4.32Å; L79-L103 HydrophobicContact CG-CD1 4.27Å; L79-C114 HydrophobicContact CD1-CB 3.84Å; L79-I118 HydrophobicContact CD2-CD1 3.49Å; L79-I118 VanDerWaalsContact CD2-CD1 3.49Å; L79-W128 HydrophobicContact CD2-CZ2 4.15Å
80N98.3Very high98.1Very high19 Ų1929.7 Ų29.710%0.10217%0.174CC..EExtended strand (participates in β ladder)trans-69.3130.9-173.9-171.5-85.7000114.3N67 S71 S72 E73 A82 W83 W84N67-N80 PolarHBondContact ND2-ND2 2.85Å; N67-N80 VanDerWaalsContact ND2-ND2 3.17Å; S71-N80 PolarHBondContact OG-ND2 3.2Å; S72-N80 CarbonylContact O-C 3.53Å; S72-N80 WeakPolarHBondContact O-CA 3.32Å; E73-N80 PolarHBondContact OE1-ND2 2.73Å; E73-N80 WeakPolarHBondContact OE2-CA 2.85Å; E73-N80 WeakPolarHBondContact OE2-CB 3.05Å; E73-N80 PolarHBondContact OE2-N 2.79Å; N80-A82 VanDerWaalsContact C-N 3.33Å; N80-A82 PolarHBondContact O-N 2.93Å; N80-A82 WeakPolarHBondContact OD1-CA 3.41Å; N80-A82 WeakPolarHBondContact OD1-CB 3.22Å; N80-A82 PolarHBondContact OD1-N 2.85Å; N80-W83 PolarHBondContact O-N 3.5Å; N80-W84 PolarHBondContact O-N 3.27Å
81S98.7Very high98.2Very high0 Ų033.3 Ų33.30%019%0.19CC..THydrogen-bonded Turntrans-69.2-17.1179.363.50000115.8S71 S72 W83 T90 T92S71-S81 WeakPolarHBondContact CA-OG 3.32Å; S72-S81 PolarHBondContact N-OG 3.4Å; S72-S81 PolarHBondContact O-N 3.11Å; S72-S81 PolarHBondContact O-OG 3.12Å; S81-W83 VanDerWaalsContact C-N 3.27Å; S81-T90 PolarHBondContact OG-OG1 3.45Å; S81-T90 VanDerWaalsContact OG-OG1 3.04Å; S81-T92 WeakPolarHBondContact O-CB 3.43Å; S81-T92 PolarHBondContact O-OG1 3.07Å
82A98.3Very high98.2Very high21 Ų2135.2 Ų35.217%0.17420%0.202CC..THydrogen-bonded Turntrans-76.8-17.617500000112.3N80 T90 T92 K93N80-A82 VanDerWaalsContact C-N 3.33Å; N80-A82 PolarHBondContact O-N 2.93Å; N80-A82 WeakPolarHBondContact OD1-CA 3.41Å; N80-A82 WeakPolarHBondContact OD1-CB 3.22Å; N80-A82 PolarHBondContact OD1-N 2.85Å; A82-T90 HydrophobicContact CB-CG2 4.08Å; A82-T92 WeakPolarHBondContact O-CA 3.47Å; A82-K93 PolarHBondContact O-N 3.08Å; A82-K93 VanDerWaalsContact O-N 3.08Å
83W97.9Very high98.1Very high139 Ų13941.4 Ų41.453%0.52723%0.227SC..THydrogen-bonded Turntrans-123.7-47.3-171.4-63.499.9000114N80 S81 K93 N94 L95N80-W83 PolarHBondContact O-N 3.5Å; S81-W83 VanDerWaalsContact C-N 3.27Å; W83-K93 HydrophobicContact CE3-CB 4.44Å; W83-K93 HydrophobicContact CE3-CG 3.76Å; W83-K93 HydrophobicContact CZ3-CG 3.94Å; W83-N94 PolarHBondContact O-N 3.13Å; W83-L95 WeakPolarHBondContact O-CB 3.33Å; W83-L95 WeakPolarHBondContact O-CG 3.47Å; W83-L95 PolarHBondContact O-N 2.89Å
84W98.4Very high98.1Very high23 Ų2341.2 Ų41.29%0.08723%0.228CC..THydrogen-bonded Turntrans-104.3-41.1-159.6-57.8114000113.5L79 N80 N94 L95 C96 I118 Q122L79-W84 HydrophobicContact CB-CB 4.45Å; N80-W84 PolarHBondContact O-N 3.27Å; W84-N94 CarbonylContact O-C 3.57Å; W84-N94 PolarHBondContact O-OD1 3.04Å; W84-L95 HydrophobicContact CE3-CB 3.78Å; W84-L95 HydrophobicContact CE3-CD1 4.02Å; W84-L95 HydrophobicContact CE3-CG 4.5Å; W84-L95 HydrophobicContact CH2-CD1 4.06Å; W84-L95 HydrophobicContact CZ3-CB 3.91Å; W84-L95 HydrophobicContact CZ3-CD1 3.6Å; W84-L95 HydrophobicContact CZ3-CG 4.41Å; W84-L95 PolarHBondContact O-N 3.11Å; W84-C96 VanDerWaalsContact O-CB 3.25Å; W84-C96 WeakPolarHBondContact O-CB 3.29Å; W84-C96 PolarHBondContact O-N 3.32Å; W84-I118 HydrophobicContact CD2-CD1 3.62Å; W84-I118 HydrophobicContact CD2-CG1 3.61Å; W84-I118 HydrophobicContact CE3-CD1 4.15Å; W84-I118 HydrophobicContact CE3-CG1 3.64Å; W84-I118 HydrophobicContact CG-CD1 3.88Å; W84-I118 HydrophobicContact CG-CG1 4.37Å; W84-I118 HydrophobicContact CH2-CB 4.21Å; W84-I118 HydrophobicContact CH2-CG1 3.65Å; W84-I118 HydrophobicContact CH2-CG2 4.26Å; W84-I118 HydrophobicContact CZ2-CB 4.22Å; W84-I118 HydrophobicContact CZ2-CD1 4.05Å; W84-I118 HydrophobicContact CZ2-CG1 3.6Å; W84-I118 HydrophobicContact CZ2-CG2 3.92Å; W84-I118 HydrophobicContact CZ3-CG1 3.67Å; W84-Q122 HydrophobicContact CH2-CG 4.38Å; W84-Q122 HydrophobicContact CZ2-CG 4.47Å
85C98.7Very high98.1Very high0 Ų043.7 Ų43.70%024%0.241CC..  trans-128.1169.9179.561.50000111.1T92 N94 M98 C100 L103C85-T92 PolarHBondContact O-OG1 3.24Å; C85-N94 WeakPolarHBondContact CA-OD1 3.5Å; C85-M98 HydrophobicContact CB-CG 3.87Å; C85-C100 HydrophobicContact CB-CB 3.92Å; C85-C100 WeakPolarHBondContact CB-SG 3.39Å; C85-C100 WeakPolarHBondContact SG-CA 3.14Å; C85-C100 WeakPolarHBondContact SG-CB 3.35Å; C85-C100 CovalentContact SG-SG 2.04Å; C85-C100 PolarHBondContact SG-SG 3.42Å; C85-L103 HydrophobicContact CB-CD1 4.2Å
86D98.6Very high98.1Very high62 Ų6244.7 Ų44.733%0.33225%0.248SC..BIsolated β-bridgetrans-111.3128.1175-168.6-6.5000110.9G88 T92 N94 M98 D99 C100D86-G88 PolarHBondContact OD1-N 3.06Å; D86-T92 HydrophobicContact CB-CG2 3.82Å; D86-N94 HydrophobicContact CB-CB 4.33Å; D86-M98 PolarHBondContact N-O 2.91Å; D86-D99 CarbonylContact O-C 3.53Å; D86-D99 VanDerWaalsContact O-CA 3.31Å; D86-D99 WeakPolarHBondContact O-CA 3.16Å; D86-C100 PolarHBondContact O-N 3.19Å
87N97.9Very high98.1Very high16 Ų1652.4 Ų52.49%0.08628%0.284CS..  trans-112.14174.967.4-0000112.8Y74 I89 T90 C100Y74-N87 WeakPolarHBondContact OH-CB 3.34Å; Y74-N87 PolarHBondContact OH-ND2 3.16Å; N87-I89 PolarHBondContact O-N 2.91Å; N87-I89 WeakPolarHBondContact OD1-CA 3.29Å; N87-I89 WeakPolarHBondContact OD1-CB 3.34Å; N87-I89 PolarHBondContact OD1-N 2.77Å; N87-T90 PolarHBondContact ND2-OG1 2.82Å; N87-T90 PolarHBondContact OD1-N 3.22Å; N87-C100 HydrophobicContact CB-CB 3.98Å
88G97.6Very high98Very high72 Ų7253.7 Ų53.774%0.74229%0.29SS*.SBendtrans69.55-17600000115.3D86D86-G88 PolarHBondContact OD1-N 3.06Å
89I96.1Very high98Very high138 Ų13856.5 Ų56.571%0.70831%0.306SS*.SBendtrans-114.2-52.8-176.5-59.7169.3000110.4N87N87-I89 PolarHBondContact O-N 2.91Å; N87-I89 WeakPolarHBondContact OD1-CA 3.29Å; N87-I89 WeakPolarHBondContact OD1-CB 3.34Å; N87-I89 PolarHBondContact OD1-N 2.77Å
90T96.3Very high98Very high16 Ų1656.5 Ų56.510%0.09831%0.306CS..SBendtrans-91.1130.3-177.2-41.60000109.8G70 S81 A82 N87 T92G70-T90 PolarHBondContact O-OG1 2.82Å; S81-T90 PolarHBondContact OG-OG1 3.45Å; S81-T90 VanDerWaalsContact OG-OG1 3.04Å; A82-T90 HydrophobicContact CB-CG2 4.08Å; N87-T90 PolarHBondContact ND2-OG1 2.82Å; N87-T90 PolarHBondContact OD1-N 3.22Å; T90-T92 PolarHBondContact O-N 3.18Å
91P97.5Very high98Very high121 Ų12160.6 Ų60.679%0.78632%0.324SS*.  trans-56.9123.7169.5-2434.1000110.8
92T98.2Very high97.9Very high41 Ų4164.4 Ų64.425%0.25234%0.344SS..  trans-126.3154-167.4-174.30000113.8S81 A82 C85 D86 T90 N94S81-T92 WeakPolarHBondContact O-CB 3.43Å; S81-T92 PolarHBondContact O-OG1 3.07Å; A82-T92 WeakPolarHBondContact O-CA 3.47Å; C85-T92 PolarHBondContact O-OG1 3.24Å; D86-T92 HydrophobicContact CB-CG2 3.82Å; T90-T92 PolarHBondContact O-N 3.18Å; T92-N94 HydrophobicContact CG2-CB 3.86Å; T92-N94 PolarHBondContact OG1-N 2.72Å
93K98Very high97.9Very high138 Ų13863.4 Ų63.460%0.634%0.336SS*.  trans-81.4-21.8163-60.9-57.8-176-173.90112.9A82 W83 L95A82-K93 PolarHBondContact O-N 3.08Å; A82-K93 VanDerWaalsContact O-N 3.08Å; W83-K93 HydrophobicContact CE3-CB 4.44Å; W83-K93 HydrophobicContact CE3-CG 3.76Å; W83-K93 HydrophobicContact CZ3-CG 3.94Å; K93-L95 VanDerWaalsContact C-N 3.3Å; K93-L95 HydrophobicContact CB-CD1 4.47Å; K93-L95 HydrophobicContact CB-CD2 4.2Å; K93-L95 HydrophobicContact CB-CG 3.89Å; K93-L95 PolarHBondContact O-N 3.03Å
94N98.3Very high97.9Very high33 Ų3357.8 Ų57.818%0.17632%0.316CS..  trans40.854.5-177-167.35.8000113.1W83 W84 C85 D86 T92 C96 H97 M98W83-N94 PolarHBondContact O-N 3.13Å; W84-N94 CarbonylContact O-C 3.57Å; W84-N94 PolarHBondContact O-OD1 3.04Å; C85-N94 WeakPolarHBondContact CA-OD1 3.5Å; D86-N94 HydrophobicContact CB-CB 4.33Å; T92-N94 HydrophobicContact CG2-CB 3.86Å; T92-N94 PolarHBondContact OG1-N 2.72Å; N94-C96 PolarHBondContact O-N 2.93Å; N94-H97 PolarHBondContact O-N 2.88Å; N94-H97 PolarHBondContact O-ND1 3.38Å; N94-H97 VanDerWaalsContact O-ND1 3.16Å; N94-H97 VanDerWaalsContact OD1-CA 3.31Å; N94-H97 WeakPolarHBondContact OD1-CA 3.18Å; N94-H97 PolarHBondContact OD1-N 3.11Å; N94-H97 VanDerWaalsContact OD1-N 3.11Å; N94-M98 PolarHBondContact OD1-N 3.13Å; N94-M98 PolarHBondContact OD1-O 3.26Å
95L98.3Very high97.8Very high65 Ų6558.5 Ų58.534%0.3432%0.322SS..THydrogen-bonded Turntrans-67.4-22.4-173.2-67.8173.6000113.5W83 W84 K93 Q117W83-L95 WeakPolarHBondContact O-CB 3.33Å; W83-L95 WeakPolarHBondContact O-CG 3.47Å; W83-L95 PolarHBondContact O-N 2.89Å; W84-L95 HydrophobicContact CE3-CB 3.78Å; W84-L95 HydrophobicContact CE3-CD1 4.02Å; W84-L95 HydrophobicContact CE3-CG 4.5Å; W84-L95 HydrophobicContact CH2-CD1 4.06Å; W84-L95 HydrophobicContact CZ3-CB 3.91Å; W84-L95 HydrophobicContact CZ3-CD1 3.6Å; W84-L95 HydrophobicContact CZ3-CG 4.41Å; W84-L95 PolarHBondContact O-N 3.11Å; K93-L95 VanDerWaalsContact C-N 3.3Å; K93-L95 HydrophobicContact CB-CD1 4.47Å; K93-L95 HydrophobicContact CB-CD2 4.2Å; K93-L95 HydrophobicContact CB-CG 3.89Å; K93-L95 PolarHBondContact O-N 3.03Å; L95-Q117 PolarHBondContact O-NE2 3.09Å
96C98.4Very high97.7Very high21 Ų2162.8 Ų62.814%0.14234%0.338CS..THydrogen-bonded Turntrans-91.9-0.9173.9-62.40000112.9W84 N94 M98 C114W84-C96 VanDerWaalsContact O-CB 3.25Å; W84-C96 WeakPolarHBondContact O-CB 3.29Å; W84-C96 PolarHBondContact O-N 3.32Å; N94-C96 PolarHBondContact O-N 2.93Å; C96-M98 HydrophobicContact CB-CG 4.14Å; C96-M98 HydrophobicContact CB-SD 3.74Å; C96-M98 PolarHBondContact O-N 3.09Å; C96-C114 HydrophobicContact CB-CB 3.72Å; C96-C114 WeakPolarHBondContact CB-SG 3.41Å; C96-C114 WeakPolarHBondContact SG-CA 3.41Å; C96-C114 WeakPolarHBondContact SG-CB 3.32Å; C96-C114 CovalentContact SG-SG 2.03Å; C96-C114 PolarHBondContact SG-SG 2.93Å
97H98Very high97.5Very high162 Ų16265.2 Ų65.275%0.7535%0.347SS*.  trans55.248.3174.9-56.2-54.6000113.9N94N94-H97 PolarHBondContact O-N 2.88Å; N94-H97 PolarHBondContact O-ND1 3.38Å; N94-H97 VanDerWaalsContact O-ND1 3.16Å; N94-H97 VanDerWaalsContact OD1-CA 3.31Å; N94-H97 WeakPolarHBondContact OD1-CA 3.18Å; N94-H97 PolarHBondContact OD1-N 3.11Å; N94-H97 VanDerWaalsContact OD1-N 3.11Å
98M97.9Very high97.5Very high27 Ų2764.4 Ų64.413%0.13334%0.343CS..SBendtrans-144.1161.8-17468.1-166.1-49.800113C85 D86 N94 C96 D102 L103 D110 C114C85-M98 HydrophobicContact CB-CG 3.87Å; D86-M98 PolarHBondContact N-O 2.91Å; N94-M98 PolarHBondContact OD1-N 3.13Å; N94-M98 PolarHBondContact OD1-O 3.26Å; C96-M98 HydrophobicContact CB-CG 4.14Å; C96-M98 HydrophobicContact CB-SD 3.74Å; C96-M98 PolarHBondContact O-N 3.09Å; M98-D102 HydrophobicContact CE-CB 4.23Å; M98-L103 HydrophobicContact CE-CD2 3.5Å; M98-L103 VanDerWaalsContact CE-CD2 3.5Å; M98-L103 HydrophobicContact CE-CG 4.12Å; M98-L103 HydrophobicContact SD-CD2 3.9Å; M98-L103 HydrophobicContact SD-CG 4.45Å; M98-D110 HydrophobicContact CE-CB 3.63Å; M98-D110 WeakPolarHBondContact CE-OD2 3.13Å; M98-C114 HydrophobicContact SD-CB 4.2Å
99D98.3Very high97.5Very high72 Ų7265.5 Ų65.539%0.38533%0.331SS..BIsolated β-bridgetrans-79.2138.4169.6-164.9-59.4000109.2D86 H101 D102D86-D99 CarbonylContact O-C 3.53Å; D86-D99 VanDerWaalsContact O-CA 3.31Å; D86-D99 WeakPolarHBondContact O-CA 3.16Å; D99-H101 PolarHBondContact O-N 3.19Å; D99-H101 WeakPolarHBondContact OD1-CB 3.34Å; D99-H101 IonicContact OD1-CG 3.7Å; D99-H101 PolarHBondContact OD1-N 3.04Å; D99-H101 IonicContact OD1-ND1 3.98Å; D99-H101 PolarHBondContact OD1-ND1 3.48Å; D99-H101 VanDerWaalsContact OD1-ND1 3.11Å; D99-D102 PolarHBondContact N-OD2 3.23Å; D99-D102 WeakPolarHBondContact O-CB 3.32Å; D99-D102 PolarHBondContact O-N 2.64Å; D99-D102 VanDerWaalsContact O-N 3.07Å
100C98.5Very high97.6Very high0 Ų060.8 Ų60.80%031%0.307CS..THydrogen-bonded Turntrans-63.3-23.8177.4-630000112.8Y74 C85 D86 N87 D102 L103Y74-C100 HydrophobicContact CD1-CB 3.7Å; Y74-C100 HydrophobicContact CD2-CB 3.76Å; Y74-C100 HydrophobicContact CE1-CB 3.73Å; Y74-C100 HydrophobicContact CE2-CB 3.79Å; Y74-C100 HydrophobicContact CG-CB 3.73Å; C85-C100 HydrophobicContact CB-CB 3.92Å; C85-C100 WeakPolarHBondContact CB-SG 3.39Å; C85-C100 WeakPolarHBondContact SG-CA 3.14Å; C85-C100 WeakPolarHBondContact SG-CB 3.35Å; C85-C100 CovalentContact SG-SG 2.04Å; C85-C100 PolarHBondContact SG-SG 3.42Å; D86-C100 PolarHBondContact O-N 3.19Å; N87-C100 HydrophobicContact CB-CB 3.98Å; C100-D102 VanDerWaalsContact C-N 3.26Å; C100-D102 PolarHBondContact O-N 3.08Å; C100-L103 WeakPolarHBondContact O-CB 3.4Å; C100-L103 PolarHBondContact O-N 2.97Å
101H97.3Very high97.8Very high105 Ų10560 Ų6049%0.48630%0.303SS..THydrogen-bonded Turntrans-68.9-24.6174.3-73.784.8000113.1D99 L103 L104D99-H101 PolarHBondContact O-N 3.19Å; D99-H101 WeakPolarHBondContact OD1-CB 3.34Å; D99-H101 IonicContact OD1-CG 3.7Å; D99-H101 PolarHBondContact OD1-N 3.04Å; D99-H101 IonicContact OD1-ND1 3.98Å; D99-H101 PolarHBondContact OD1-ND1 3.48Å; D99-H101 VanDerWaalsContact OD1-ND1 3.11Å; H101-L103 PolarHBondContact O-N 2.96Å; H101-L104 PolarHBondContact O-N 3.11Å; H101-L104 VanDerWaalsContact O-N 3.11Å
102D97.4Very high97.8Very high80 Ų8054.4 Ų54.443%0.42827%0.266SS..G310 helixtrans-61.9-30.3175.8-65.3-30.2000110M98 D99 C100 L104 N105M98-D102 HydrophobicContact CE-CB 4.23Å; D99-D102 PolarHBondContact N-OD2 3.23Å; D99-D102 WeakPolarHBondContact O-CB 3.32Å; D99-D102 PolarHBondContact O-N 2.64Å; D99-D102 VanDerWaalsContact O-N 3.07Å; C100-D102 VanDerWaalsContact C-N 3.26Å; C100-D102 PolarHBondContact O-N 3.08Å; D102-L104 PolarHBondContact O-N 3.19Å; D102-N105 PolarHBondContact O-ND2 3.29Å
103L98.3Very high97.8Very high0 Ų058.2 Ų58.20%028%0.283CS..G310 helixtrans-73-8178.3-56.6171.8000114.8L79 C85 M98 C100 H101 D111L79-L103 HydrophobicContact CB-CD1 3.84Å; L79-L103 HydrophobicContact CD1-CD1 3.7Å; L79-L103 HydrophobicContact CD1-CD2 3.68Å; L79-L103 HydrophobicContact CD1-CG 4.32Å; L79-L103 HydrophobicContact CG-CD1 4.27Å; C85-L103 HydrophobicContact CB-CD1 4.2Å; M98-L103 HydrophobicContact CE-CD2 3.5Å; M98-L103 VanDerWaalsContact CE-CD2 3.5Å; M98-L103 HydrophobicContact CE-CG 4.12Å; M98-L103 HydrophobicContact SD-CD2 3.9Å; M98-L103 HydrophobicContact SD-CG 4.45Å; C100-L103 WeakPolarHBondContact O-CB 3.4Å; C100-L103 PolarHBondContact O-N 2.97Å; H101-L103 PolarHBondContact O-N 2.96Å; L103-D111 HydrophobicContact CD2-CB 4.3Å
104L98.2Very high97.9Very high21 Ų2151.8 Ų51.811%0.1126%0.255CS..G310 helixtrans-95.18.2-172.2-59.6-176.6000114.1V19 T61 V64 Y74 H101 D102V19-L104 HydrophobicContact CG1-CB 4.1Å; V19-L104 WeakPolarHBondContact CG1-O 3.44Å; T61-L104 WeakPolarHBondContact O-CA 3.39Å; V64-L104 HydrophobicContact CG2-CD1 3.91Å; V64-L104 HydrophobicContact CG2-CD2 3.64Å; V64-L104 HydrophobicContact CG2-CG 4.45Å; Y74-L104 HydrophobicContact CD1-CD1 4.07Å; Y74-L104 HydrophobicContact CD1-CD2 4.03Å; Y74-L104 HydrophobicContact CD1-CG 4.17Å; Y74-L104 HydrophobicContact CE1-CD1 4.41Å; H101-L104 PolarHBondContact O-N 3.11Å; H101-L104 VanDerWaalsContact O-N 3.11Å; D102-L104 PolarHBondContact O-N 3.19Å
105N95.9Very high97.9Very high38 Ų3850.2 Ų50.220%0.20325%0.246CC..SBendtrans-105.5164.1-176.588.680000111.8V19 T61 D102 H107V19-N105 HydrophobicContact CG1-CB 4.27Å; T61-N105 WeakPolarHBondContact CB-O 3.28Å; T61-N105 PolarHBondContact OG1-O 3.27Å; D102-N105 PolarHBondContact O-ND2 3.29Å; N105-H107 PolarHBondContact O-N 3.48Å; N105-H107 WeakPolarHBondContact OD1-CA 3.11Å; N105-H107 WeakPolarHBondContact OD1-CB 3.27Å; N105-H107 PolarHBondContact OD1-CD2 3.45Å; N105-H107 PolarHBondContact OD1-N 3.26Å
106R95.9Very high97.9Very high91 Ų9149.6 Ų49.634%0.34324%0.241SC..SBendtrans-65.1-17.2-178.668.3-170.8-64.8176.16.4114.8D20 K22 Y24 I108D20-R106 VanDerWaalsContact CG-CD 3.49Å; D20-R106 VanDerWaalsContact O-CB 3.22Å; D20-R106 WeakPolarHBondContact O-CB 3.46Å; D20-R106 WeakPolarHBondContact O-CG 3.38Å; D20-R106 PolarHBondContact O-N 2.83Å; D20-R106 IonicContact OD1-NH1 2.63Å; D20-R106 WeakPolarHBondContact OD2-CD 3.35Å; D20-R106 IonicContact OD2-CZ 3.63Å; D20-R106 IonicContact OD2-NE 2.83Å; D20-R106 IonicContact OD2-NH1 2.68Å; D20-R106 PolarHBondContact OD2-NH1 3.1Å; K22-R106 HydrophobicContact CB-CB 3.71Å; Y24-R106 PolarHBondContact OH-O 3.06Å; R106-I108 PolarHBondContact O-N 2.94Å
107H95.6Very high97.9Very high112 Ų11252.6 Ų52.652%0.51925%0.253SS..  trans-90.481.4-176.1-60.3-61.8000111.2N105 L109N105-H107 PolarHBondContact O-N 3.48Å; N105-H107 WeakPolarHBondContact OD1-CA 3.11Å; N105-H107 WeakPolarHBondContact OD1-CB 3.27Å; N105-H107 PolarHBondContact OD1-CD2 3.45Å; N105-H107 PolarHBondContact OD1-N 3.26Å; H107-L109 PolarHBondContact O-N 3.4Å
108I98Very high97.9Very high0 Ų045.1 Ų45.10%022%0.218CC..THydrogen-bonded Turntrans-71.820.9-17264169.3000117.1Y24 L29 R32 L33 T61 I76 R106 D111 I112Y24-I108 HydrophobicContact CE2-CD1 4.4Å; Y24-I108 HydrophobicContact CE2-CG2 3.95Å; L29-I108 HydrophobicContact CD1-CD1 3.42Å; L29-I108 VanDerWaalsContact CD1-CD1 3.42Å; R32-I108 HydrophobicContact CG-CD1 3.92Å; R32-I108 HydrophobicContact CG-CG1 4.07Å; L33-I108 HydrophobicContact CD2-CD1 4.32Å; T61-I108 HydrophobicContact CG2-CG2 3.52Å; I76-I108 HydrophobicContact CD1-CD1 4.44Å; I76-I108 HydrophobicContact CD1-CG2 4.44Å; I76-I108 HydrophobicContact CG2-CB 4.41Å; I76-I108 HydrophobicContact CG2-CG2 4.04Å; R106-I108 PolarHBondContact O-N 2.94Å; I108-D111 VanDerWaalsContact CA-OD2 3.29Å; I108-D111 WeakPolarHBondContact CA-OD2 3.35Å; I108-D111 HydrophobicContact CB-CB 4.27Å; I108-I112 HydrophobicContact CD1-CD1 4.01Å; I108-I112 HydrophobicContact CG1-CD1 3.96Å; I108-I112 WeakPolarHBondContact O-CB 3.3Å; I108-I112 VanDerWaalsContact O-CD1 3.28Å; I108-I112 WeakPolarHBondContact O-CD1 3.32Å; I108-I112 WeakPolarHBondContact O-CG1 3.45Å; I108-I112 PolarHBondContact O-N 2.9Å
109L98.1Very high97.8Very high95 Ų9544 Ų4450%0.49721%0.213SC..Hα-helixtrans-73-39.6-174.8-179.360.7000111.5H107 I112 M113H107-L109 PolarHBondContact O-N 3.4Å; L109-I112 PolarHBondContact O-N 2.98Å; L109-M113 HydrophobicContact CG-SD 4.46Å; L109-M113 VanDerWaalsContact O-CG 3.3Å; L109-M113 WeakPolarHBondContact O-CG 3.48Å; L109-M113 PolarHBondContact O-N 3.46Å
110D98.1Very high97.7Very high39 Ų3943 Ų4321%0.20921%0.212CC..Hα-helixtrans-66.2-41.617459.2-32.6000111.5M98 I112 M113 C114M98-D110 HydrophobicContact CE-CB 3.63Å; M98-D110 WeakPolarHBondContact CE-OD2 3.13Å; D110-I112 VanDerWaalsContact C-N 3.33Å; D110-I112 PolarHBondContact O-N 3.03Å; D110-M113 PolarHBondContact O-N 3.14Å; D110-C114 PolarHBondContact O-N 3.34Å
111D98.7Very high97.4Very high0 Ų046.5 Ų46.50%024%0.236CC..Hα-helixtrans-54.2-49.1168.2-58.2-112.4000111.5I76 F77 L103 I108 M113 C114 A115I76-D111 HydrophobicContact CG2-CB 4.11Å; F77-D111 HydrophobicContact CD2-CB 3.78Å; F77-D111 HydrophobicContact CE2-CB 3.92Å; L103-D111 HydrophobicContact CD2-CB 4.3Å; I108-D111 VanDerWaalsContact CA-OD2 3.29Å; I108-D111 WeakPolarHBondContact CA-OD2 3.35Å; I108-D111 HydrophobicContact CB-CB 4.27Å; D111-M113 PolarHBondContact O-N 2.96Å; D111-C114 PolarHBondContact O-N 3.36Å; D111-A115 WeakPolarHBondContact O-CB 3.02Å; D111-A115 PolarHBondContact O-N 2.87Å
112I98.8Very high96.9Very high2 Ų246.3 Ų46.31%0.0124%0.235CC..Hα-helixtrans-63.5-42.3-179-70.9164.5000110.8L33 A36 L38 F77 I108 L109 D110 A115 K116L33-I112 HydrophobicContact CD2-CD1 3.86Å; L33-I112 HydrophobicContact CD2-CG1 4.04Å; A36-I112 HydrophobicContact CB-CD1 3.66Å; A36-I112 HydrophobicContact CB-CG2 4.01Å; L38-I112 HydrophobicContact CD1-CG1 4.19Å; L38-I112 HydrophobicContact CD1-CG2 3.91Å; L38-I112 HydrophobicContact CD2-CG2 4.02Å; L38-I112 HydrophobicContact CG-CG2 3.92Å; F77-I112 HydrophobicContact CE2-CB 4.47Å; F77-I112 HydrophobicContact CE2-CG1 3.78Å; F77-I112 HydrophobicContact CZ-CG1 4.06Å; I108-I112 HydrophobicContact CD1-CD1 4.01Å; I108-I112 HydrophobicContact CG1-CD1 3.96Å; I108-I112 WeakPolarHBondContact O-CB 3.3Å; I108-I112 VanDerWaalsContact O-CD1 3.28Å; I108-I112 WeakPolarHBondContact O-CD1 3.32Å; I108-I112 WeakPolarHBondContact O-CG1 3.45Å; I108-I112 PolarHBondContact O-N 2.9Å; L109-I112 PolarHBondContact O-N 2.98Å; D110-I112 VanDerWaalsContact C-N 3.33Å; D110-I112 PolarHBondContact O-N 3.03Å; I112-A115 PolarHBondContact O-N 3.45Å; I112-K116 HydrophobicContact CG2-CD 3.97Å; I112-K116 HydrophobicContact CG2-CG 4.4Å; I112-K116 WeakPolarHBondContact O-CB 3.41Å; I112-K116 VanDerWaalsContact O-CG 3.23Å; I112-K116 WeakPolarHBondContact O-CG 3.4Å; I112-K116 PolarHBondContact O-N 3.45Å
113M98.5Very high96.5Very high122 Ų12249.4 Ų49.460%0.60125%0.252SS*.Hα-helixtrans-63.3-44.3178.6-76-179.264.100111.5L109 D110 D111 K116 Q117L109-M113 HydrophobicContact CG-SD 4.46Å; L109-M113 VanDerWaalsContact O-CG 3.3Å; L109-M113 WeakPolarHBondContact O-CG 3.48Å; L109-M113 PolarHBondContact O-N 3.46Å; D110-M113 PolarHBondContact O-N 3.14Å; D111-M113 PolarHBondContact O-N 2.96Å; M113-K116 PolarHBondContact O-N 3.26Å; M113-Q117 PolarHBondContact O-N 2.99Å; M113-Q117 VanDerWaalsContact O-N 3.17Å
114C98.6Very high96.3Very high2 Ų249.9 Ų49.91%0.01426%0.257CS..Hα-helixtrans-65-46.1176.4-172.90000111.3L79 C96 M98 D110 D111 K116 Q117 I118L79-C114 HydrophobicContact CD1-CB 3.84Å; C96-C114 HydrophobicContact CB-CB 3.72Å; C96-C114 WeakPolarHBondContact CB-SG 3.41Å; C96-C114 WeakPolarHBondContact SG-CA 3.41Å; C96-C114 WeakPolarHBondContact SG-CB 3.32Å; C96-C114 CovalentContact SG-SG 2.03Å; C96-C114 PolarHBondContact SG-SG 2.93Å; M98-C114 HydrophobicContact SD-CB 4.2Å; D110-C114 PolarHBondContact O-N 3.34Å; D111-C114 PolarHBondContact O-N 3.36Å; C114-K116 VanDerWaalsContact C-N 3.3Å; C114-K116 PolarHBondContact O-N 2.92Å; C114-Q117 WeakPolarHBondContact O-CA 3.45Å; C114-Q117 WeakPolarHBondContact O-CB 3.42Å; C114-Q117 PolarHBondContact O-N 2.94Å; C114-I118 WeakPolarHBondContact O-CG1 3.23Å; C114-I118 PolarHBondContact O-N 2.84Å
115A98.5Very high96.3Very high0 Ų048.9 Ų48.90%025%0.251CS..Hα-helixtrans-60.1-37.5177.100000112.8W49 F77 D111 I112 Q117 I118 V119 W128W49-A115 HydrophobicContact CZ3-CB 4.04Å; F77-A115 HydrophobicContact CD2-CB 3.74Å; F77-A115 HydrophobicContact CE2-CB 4.12Å; F77-A115 HydrophobicContact CG-CB 4.35Å; D111-A115 WeakPolarHBondContact O-CB 3.02Å; D111-A115 PolarHBondContact O-N 2.87Å; I112-A115 PolarHBondContact O-N 3.45Å; A115-Q117 VanDerWaalsContact C-N 3.32Å; A115-Q117 PolarHBondContact O-N 3.29Å; A115-I118 PolarHBondContact O-N 2.92Å; A115-V119 WeakPolarHBondContact O-CG2 3.46Å; A115-V119 PolarHBondContact O-N 3.4Å; A115-W128 HydrophobicContact CB-CH2 4.15Å; A115-W128 HydrophobicContact CB-CZ2 4.27Å
116K98.5Very high96.3Very high53 Ų5349 Ų4923%0.2326%0.256CS..Hα-helixtrans-60.4-41.2172.5-77.2174.785.5165.20111.9L38 Y41 I112 M113 C114 S120L38-K116 HydrophobicContact CD2-CD 3.77Å; L38-K116 HydrophobicContact CD2-CG 3.53Å; Y41-K116 HydrophobicContact CD1-CG 4.04Å; Y41-K116 VanDerWaalsContact CD2-CE 3.47Å; Y41-K116 HydrophobicContact CD2-CG 4.49Å; Y41-K116 HydrophobicContact CE1-CB 3.76Å; Y41-K116 HydrophobicContact CE1-CG 3.71Å; Y41-K116 HydrophobicContact CE2-CB 4.4Å; Y41-K116 HydrophobicContact CE2-CD 4.34Å; Y41-K116 HydrophobicContact CE2-CG 4.2Å; Y41-K116 HydrophobicContact CG-CG 4.39Å; Y41-K116 WeakPolarHBondContact OH-CB 3.41Å; Y41-K116 PolarHBondContact OH-O 3.44Å; I112-K116 HydrophobicContact CG2-CD 3.97Å; I112-K116 HydrophobicContact CG2-CG 4.4Å; I112-K116 WeakPolarHBondContact O-CB 3.41Å; I112-K116 VanDerWaalsContact O-CG 3.23Å; I112-K116 WeakPolarHBondContact O-CG 3.4Å; I112-K116 PolarHBondContact O-N 3.45Å; M113-K116 PolarHBondContact O-N 3.26Å; C114-K116 VanDerWaalsContact C-N 3.3Å; C114-K116 PolarHBondContact O-N 2.92Å; K116-S120 WeakPolarHBondContact O-CB 3.2Å; K116-S120 PolarHBondContact O-N 3.18Å; K116-S120 PolarHBondContact O-OG 2.99Å
117Q98.1Very high96.3Very high83 Ų8347 Ų4739%0.38826%0.258SS..Hα-helixtrans-64.3-42175.5-177.3174-17.200111.9L95 M113 C114 A115 S120 S121L95-Q117 PolarHBondContact O-NE2 3.09Å; M113-Q117 PolarHBondContact O-N 2.99Å; M113-Q117 VanDerWaalsContact O-N 3.17Å; C114-Q117 WeakPolarHBondContact O-CA 3.45Å; C114-Q117 WeakPolarHBondContact O-CB 3.42Å; C114-Q117 PolarHBondContact O-N 2.94Å; A115-Q117 VanDerWaalsContact C-N 3.32Å; A115-Q117 PolarHBondContact O-N 3.29Å; Q117-S120 PolarHBondContact O-N 2.96Å; Q117-S121 WeakPolarHBondContact O-CB 3.17Å; Q117-S121 PolarHBondContact O-N 2.64Å; Q117-S121 PolarHBondContact O-OG 3.26Å
118I98Very high96.4Very high5 Ų542.3 Ų42.33%0.02624%0.236CC..Hα-helixtrans-60.2-54174.9-59.3177.1000110.3L79 W84 C114 A115 S120 S121 Q122 A127 W128L79-I118 HydrophobicContact CD2-CD1 3.49Å; L79-I118 VanDerWaalsContact CD2-CD1 3.49Å; W84-I118 HydrophobicContact CD2-CD1 3.62Å; W84-I118 HydrophobicContact CD2-CG1 3.61Å; W84-I118 HydrophobicContact CE3-CD1 4.15Å; W84-I118 HydrophobicContact CE3-CG1 3.64Å; W84-I118 HydrophobicContact CG-CD1 3.88Å; W84-I118 HydrophobicContact CG-CG1 4.37Å; W84-I118 HydrophobicContact CH2-CB 4.21Å; W84-I118 HydrophobicContact CH2-CG1 3.65Å; W84-I118 HydrophobicContact CH2-CG2 4.26Å; W84-I118 HydrophobicContact CZ2-CB 4.22Å; W84-I118 HydrophobicContact CZ2-CD1 4.05Å; W84-I118 HydrophobicContact CZ2-CG1 3.6Å; W84-I118 HydrophobicContact CZ2-CG2 3.92Å; W84-I118 HydrophobicContact CZ3-CG1 3.67Å; C114-I118 WeakPolarHBondContact O-CG1 3.23Å; C114-I118 PolarHBondContact O-N 2.84Å; A115-I118 PolarHBondContact O-N 2.92Å; I118-S120 PolarHBondContact O-N 3.32Å; I118-S121 PolarHBondContact O-N 3.02Å; I118-S121 VanDerWaalsContact O-N 3.1Å; I118-S121 PolarHBondContact O-OG 3Å; I118-Q122 HydrophobicContact CG2-CG 4.03Å; I118-Q122 VanDerWaalsContact O-CB 3.26Å; I118-Q122 WeakPolarHBondContact O-CB 3.43Å; I118-Q122 WeakPolarHBondContact O-CG 3.4Å; I118-Q122 PolarHBondContact O-N 3.17Å; I118-A127 HydrophobicContact CG2-CB 3.68Å; I118-W128 HydrophobicContact CB-CH2 3.6Å; I118-W128 HydrophobicContact CB-CZ2 4.39Å; I118-W128 HydrophobicContact CB-CZ3 4.12Å; I118-W128 HydrophobicContact CD1-CH2 3.87Å; I118-W128 HydrophobicContact CD1-CZ2 3.77Å; I118-W128 HydrophobicContact CG1-CH2 4.29Å; I118-W128 HydrophobicContact CG2-CE3 4.47Å; I118-W128 HydrophobicContact CG2-CH2 3.48Å; I118-W128 VanDerWaalsContact CG2-CH2 3.48Å; I118-W128 HydrophobicContact CG2-CZ2 4.23Å; I118-W128 HydrophobicContact CG2-CZ3 3.59Å
119V97.7Very high96.3Very high4 Ų445.7 Ų45.72%0.02426%0.256CS..Hα-helixtrans-59.7-31.9-180172.60000111.9Y41 K42 Y44 W49 A115 L125 W128Y41-V119 HydrophobicContact CD1-CG1 4.23Å; Y41-V119 HydrophobicContact CE1-CB 4.21Å; Y41-V119 HydrophobicContact CE1-CG1 4.1Å; K42-V119 HydrophobicContact CB-CG1 3.79Å; K42-V119 HydrophobicContact CG-CG1 3.93Å; Y44-V119 HydrophobicContact CD2-CG1 4.06Å; Y44-V119 HydrophobicContact CE2-CG1 3.95Å; W49-V119 HydrophobicContact CH2-CB 4.29Å; W49-V119 HydrophobicContact CH2-CG2 3.53Å; W49-V119 HydrophobicContact CZ2-CG2 4.25Å; W49-V119 HydrophobicContact CZ3-CG2 4.23Å; A115-V119 WeakPolarHBondContact O-CG2 3.46Å; A115-V119 PolarHBondContact O-N 3.4Å; V119-L125 HydrophobicContact CG2-CD2 3.64Å; V119-L125 HydrophobicContact CG2-CG 4.18Å; V119-W128 HydrophobicContact CG2-CH2 4.09Å; V119-W128 HydrophobicContact CG2-CZ3 3.63Å
120S96.2Very high96.2Very high52 Ų5242.5 Ų42.536%0.36424%0.242SC..Hα-helixtrans-76.8-33.9175.8-75.80000114.8Y41 K42 K116 Q117 I118Y41-S120 PolarHBondContact OH-OG 3.42Å; K42-S120 WeakPolarHBondContact CE-OG 3.36Å; K116-S120 WeakPolarHBondContact O-CB 3.2Å; K116-S120 PolarHBondContact O-N 3.18Å; K116-S120 PolarHBondContact O-OG 2.99Å; Q117-S120 PolarHBondContact O-N 2.96Å; I118-S120 PolarHBondContact O-N 3.32Å
121S92.1Very high96.2Very high72 Ų7241.2 Ų41.250%0.50323%0.234SC..Hα-helixtrans-92.2-20.5-175.457.60000113.4Q117 I118Q117-S121 WeakPolarHBondContact O-CB 3.17Å; Q117-S121 PolarHBondContact O-N 2.64Å; Q117-S121 PolarHBondContact O-OG 3.26Å; I118-S121 PolarHBondContact O-N 3.02Å; I118-S121 VanDerWaalsContact O-N 3.1Å; I118-S121 PolarHBondContact O-OG 3Å
122Q86.4Confident96.1Very high101 Ų10147.6 Ų47.647%0.47226%0.258SS..THydrogen-bonded Turntrans-112.2-174.7-178-55.9-66.610.800111.5W84 I118 G124 A127W84-Q122 HydrophobicContact CH2-CG 4.38Å; W84-Q122 HydrophobicContact CZ2-CG 4.47Å; I118-Q122 HydrophobicContact CG2-CG 4.03Å; I118-Q122 VanDerWaalsContact O-CB 3.26Å; I118-Q122 WeakPolarHBondContact O-CB 3.43Å; I118-Q122 WeakPolarHBondContact O-CG 3.4Å; I118-Q122 PolarHBondContact O-N 3.17Å; Q122-G124 PolarHBondContact O-N 2.85Å; Q122-A127 HydrophobicContact CB-CB 4.03Å; Q122-A127 HydrophobicContact CG-CB 4.32Å
123N87.8Confident96.1Very high146 Ų14656.4 Ų56.478%0.78129%0.292SS*.THydrogen-bonded Turntrans-71.746.9175.4-70-18.1000113S126N123-S126 WeakPolarHBondContact O-CB 3.26Å; N123-S126 PolarHBondContact O-N 3.16Å; N123-S126 PolarHBondContact O-OG 2.7Å
124G95.5Very high96.1Very high9 Ų954.3 Ų54.39%0.09328%0.28CS..G310 helixtrans67.6-146.2-178.600000113.5Q122 S126 A127Q122-G124 PolarHBondContact O-N 2.85Å; G124-S126 PolarHBondContact O-N 2.97Å; G124-S126 VanDerWaalsContact O-N 3.08Å; G124-A127 PolarHBondContact O-N 2.79Å
125L97.6Very high96.1Very high0 Ų054.3 Ų54.30%028%0.28CS..G310 helixtrans-64.6-9.4175.7-72.3178.9000113.3Y44 D48 W49 M52 V119 A127 W128 W131Y44-L125 HydrophobicContact CD1-CB 4.43Å; Y44-L125 HydrophobicContact CD1-CD1 3.55Å; Y44-L125 HydrophobicContact CD1-CG 4.06Å; Y44-L125 HydrophobicContact CD2-CD1 4.13Å; Y44-L125 HydrophobicContact CD2-CG 3.95Å; Y44-L125 HydrophobicContact CE1-CB 4.02Å; Y44-L125 HydrophobicContact CE1-CD1 4Å; Y44-L125 HydrophobicContact CE1-CG 4.13Å; Y44-L125 HydrophobicContact CE2-CB 4.3Å; Y44-L125 HydrophobicContact CE2-CG 4.03Å; Y44-L125 HydrophobicContact CG-CD1 3.61Å; Y44-L125 HydrophobicContact CG-CG 3.95Å; Y44-L125 PolarHBondContact OH-N 3.1Å; D48-L125 HydrophobicContact CB-CD1 3.65Å; W49-L125 HydrophobicContact CD2-CD2 4.39Å; W49-L125 HydrophobicContact CE3-CD2 3.94Å; W49-L125 HydrophobicContact CH2-CD2 3.89Å; W49-L125 HydrophobicContact CZ2-CD2 4.28Å; W49-L125 HydrophobicContact CZ3-CD2 3.68Å; M52-L125 HydrophobicContact CE-CD2 4.26Å; V119-L125 HydrophobicContact CG2-CD2 3.64Å; V119-L125 HydrophobicContact CG2-CG 4.18Å; L125-A127 PolarHBondContact O-N 3.07Å; L125-A127 VanDerWaalsContact O-N 3.09Å; L125-W128 HydrophobicContact CD2-CE3 4.07Å; L125-W128 HydrophobicContact CD2-CZ3 4.01Å; L125-W128 PolarHBondContact O-N 3.17Å; L125-W131 VanDerWaalsContact C-CE3 3.4Å; L125-W131 HydrophobicContact CB-CD2 3.52Å; L125-W131 HydrophobicContact CB-CE3 3.97Å; L125-W131 HydrophobicContact CB-CG 3.81Å; L125-W131 HydrophobicContact CB-CH2 4.47Å; L125-W131 HydrophobicContact CB-CZ2 4.08Å; L125-W131 HydrophobicContact CB-CZ3 4.42Å
126S96.4Very high96Very high42 Ų4256.9 Ų56.929%0.29430%0.298SS..G310 helixtrans-63.2-13.2173.3-47.60000113.7N123 G124 W128 W131 R132N123-S126 WeakPolarHBondContact O-CB 3.26Å; N123-S126 PolarHBondContact O-N 3.16Å; N123-S126 PolarHBondContact O-OG 2.7Å; G124-S126 PolarHBondContact O-N 2.97Å; G124-S126 VanDerWaalsContact O-N 3.08Å; S126-W128 PolarHBondContact O-N 3.22Å; S126-W131 VanDerWaalsContact OG-CZ3 3.32Å; S126-W131 WeakPolarHBondContact OG-CZ3 3.07Å; S126-R132 VanDerWaalsContact O-CD 3.29Å; S126-R132 WeakPolarHBondContact O-CD 3.36Å; S126-R132 PolarHBondContact O-NE 2.84Å; S126-R132 VanDerWaalsContact O-NE 3.14Å
127A96.1Very high95.9Very high47 Ų4758.4 Ų58.439%0.38833%0.329SS..G310 helixtrans-59.3-31170.300000112I118 Q122 G124 L125I118-A127 HydrophobicContact CG2-CB 3.68Å; Q122-A127 HydrophobicContact CB-CB 4.03Å; Q122-A127 HydrophobicContact CG-CB 4.32Å; G124-A127 PolarHBondContact O-N 2.79Å; L125-A127 PolarHBondContact O-N 3.07Å; L125-A127 VanDerWaalsContact O-N 3.09Å
128W97.4Very high95.8Very high14 Ų1460.1 Ų60.15%0.05334%0.337CS..SBendtrans-87.9120.7175.1-72-93.6000110.7M52 E56 F77 L79 A115 I118 V119 L125 S126 S130 W131 R132M52-W128 HydrophobicContact CE-CZ2 4.49Å; M52-W128 HydrophobicContact CG-CB 4.11Å; M52-W128 HydrophobicContact CG-CD2 4.4Å; M52-W128 HydrophobicContact CG-CG 3.98Å; M52-W128 HydrophobicContact SD-CD2 4.37Å; M52-W128 HydrophobicContact SD-CG 4.18Å; E56-W128 WeakPolarHBondContact OE1-CB 3.37Å; E56-W128 VanDerWaalsContact OE1-CD1 3.27Å; F77-W128 PolarHBondContact O-NE1 3.11Å; L79-W128 HydrophobicContact CD2-CZ2 4.15Å; A115-W128 HydrophobicContact CB-CH2 4.15Å; A115-W128 HydrophobicContact CB-CZ2 4.27Å; I118-W128 HydrophobicContact CB-CH2 3.6Å; I118-W128 HydrophobicContact CB-CZ2 4.39Å; I118-W128 HydrophobicContact CB-CZ3 4.12Å; I118-W128 HydrophobicContact CD1-CH2 3.87Å; I118-W128 HydrophobicContact CD1-CZ2 3.77Å; I118-W128 HydrophobicContact CG1-CH2 4.29Å; I118-W128 HydrophobicContact CG2-CE3 4.47Å; I118-W128 HydrophobicContact CG2-CH2 3.48Å; I118-W128 VanDerWaalsContact CG2-CH2 3.48Å; I118-W128 HydrophobicContact CG2-CZ2 4.23Å; I118-W128 HydrophobicContact CG2-CZ3 3.59Å; V119-W128 HydrophobicContact CG2-CH2 4.09Å; V119-W128 HydrophobicContact CG2-CZ3 3.63Å; L125-W128 HydrophobicContact CD2-CE3 4.07Å; L125-W128 HydrophobicContact CD2-CZ3 4.01Å; L125-W128 PolarHBondContact O-N 3.17Å; S126-W128 PolarHBondContact O-N 3.22Å; W128-S130 VanDerWaalsContact C-N 3.29Å; W128-S130 PolarHBondContact O-N 3.5Å; W128-W131 HydrophobicContact CB-CB 3.94Å; W128-W131 PolarHBondContact O-N 3.47Å; W128-R132 PolarHBondContact O-N 2.04Å
129T95.8Very high95.8Very high71 Ų7166.1 Ų66.144%0.43637%0.369SS..Hα-helixtrans-65.7-36.1178.2-62.70000111.1R132 R133T129-R132 PolarHBondContact O-N 2.82Å; T129-R132 PolarHBondContact OG1-NH2 2.93Å; T129-R133 HydrophobicContact CG2-CG 4.41Å; T129-R133 WeakPolarHBondContact O-CG 3.36Å; T129-R133 PolarHBondContact O-N 2.83Å; T129-R133 VanDerWaalsContact O-N 3.13Å
130S95.3Very high95.7Very high28 Ų2867 Ų6720%0.19637%0.374CS..Hα-helixtrans-66.2-41.5178.8-46.30000111.2E56 W128 R132 R133 H134E56-S130 WeakPolarHBondContact OE1-CB 3.34Å; E56-S130 PolarHBondContact OE1-OG 2.92Å; E56-S130 PolarHBondContact OE2-OG 2.85Å; W128-S130 VanDerWaalsContact C-N 3.29Å; W128-S130 PolarHBondContact O-N 3.5Å; S130-R132 PolarHBondContact O-N 3.07Å; S130-R133 PolarHBondContact O-N 3.24Å; S130-H134 WeakPolarHBondContact O-CB 3.31Å; S130-H134 PolarHBondContact O-CD2 2.79Å; S130-H134 VanDerWaalsContact O-CD2 3.29Å; S130-H134 PolarHBondContact O-N 2.9Å
131W98.1Very high95.6Very high13 Ų1367.6 Ų67.65%0.04938%0.378CS..Hα-helixtrans-58.9-45.5172.9178.287000112.3Y44 M52 L125 S126 W128 R133 H134 C135 S136Y44-W131 HydrophobicContact CD1-CZ2 4.34Å; Y44-W131 HydrophobicContact CE1-CH2 4.09Å; Y44-W131 AromaticContact CE1-CZ2 3.64Å; Y44-W131 HydrophobicContact CE1-CZ2 3.64Å; M52-W131 HydrophobicContact CB-CB 4.18Å; M52-W131 HydrophobicContact CB-CG 4.48Å; M52-W131 HydrophobicContact CG-CB 4.05Å; L125-W131 VanDerWaalsContact C-CE3 3.4Å; L125-W131 HydrophobicContact CB-CD2 3.52Å; L125-W131 HydrophobicContact CB-CE3 3.97Å; L125-W131 HydrophobicContact CB-CG 3.81Å; L125-W131 HydrophobicContact CB-CH2 4.47Å; L125-W131 HydrophobicContact CB-CZ2 4.08Å; L125-W131 HydrophobicContact CB-CZ3 4.42Å; S126-W131 VanDerWaalsContact OG-CZ3 3.32Å; S126-W131 WeakPolarHBondContact OG-CZ3 3.07Å; W128-W131 HydrophobicContact CB-CB 3.94Å; W128-W131 PolarHBondContact O-N 3.47Å; W131-R133 PolarHBondContact O-N 3.04Å; W131-H134 PolarHBondContact O-N 2.85Å; W131-C135 HydrophobicContact CG-CB 3.97Å; W131-C135 WeakPolarHBondContact O-CA 3.48Å; W131-C135 WeakPolarHBondContact O-CB 3.03Å; W131-C135 PolarHBondContact O-N 3.34Å; W131-S136 WeakPolarHBondContact CH2-OG 3.06Å; W131-S136 PolarHBondContact O-N 3.2Å
132R97.6Very high95.7Very high134 Ų13469.6 Ų69.651%0.50638%0.379SS..Hα-helixtrans-59.7-35.7178-72.1-173.5-71.9160.1-0.1112.8S126 W128 T129 S130S126-R132 VanDerWaalsContact O-CD 3.29Å; S126-R132 WeakPolarHBondContact O-CD 3.36Å; S126-R132 PolarHBondContact O-NE 2.84Å; S126-R132 VanDerWaalsContact O-NE 3.14Å; W128-R132 PolarHBondContact O-N 2.04Å; T129-R132 PolarHBondContact O-N 2.82Å; T129-R132 PolarHBondContact OG1-NH2 2.93Å; S130-R132 PolarHBondContact O-N 3.07Å
133R98.1Very high96.2Very high187 Ų18767 Ų6771%0.70637%0.365SS*.Hα-helixtrans-85.1-30.7-174.3-69.3178.879.6151.65.1113.6T129 S130 W131T129-R133 HydrophobicContact CG2-CG 4.41Å; T129-R133 WeakPolarHBondContact O-CG 3.36Å; T129-R133 PolarHBondContact O-N 2.83Å; T129-R133 VanDerWaalsContact O-N 3.13Å; S130-R133 PolarHBondContact O-N 3.24Å; W131-R133 PolarHBondContact O-N 3.04Å
134H98.1Very high96.6Very high78 Ų7862.7 Ų62.736%0.36134%0.342SS..Hα-helixtrans-121.1-16.8-167.5-61.7-73.8000114.7Y55 S130 W131Y55-H134 HydrophobicContact CD1-CB 3.89Å; Y55-H134 AromaticContact CD1-CD2 3.67Å; Y55-H134 AromaticContact CD1-CG 3.56Å; Y55-H134 AromaticContact CD1-ND1 3.93Å; Y55-H134 HydrophobicContact CD2-CB 3.49Å; Y55-H134 VanDerWaalsContact CD2-CB 3.49Å; Y55-H134 HydrophobicContact CE1-CB 3.81Å; Y55-H134 AromaticContact CE1-CG 3.52Å; Y55-H134 AromaticContact CE1-ND1 3.49Å; Y55-H134 WeakPolarHBondContact CE1-ND1 3.5Å; Y55-H134 HydrophobicContact CE2-CB 3.43Å; Y55-H134 VanDerWaalsContact CE2-CB 3.43Å; Y55-H134 HydrophobicContact CG-CB 3.73Å; Y55-H134 AromaticContact CG-CG 3.87Å; Y55-H134 AromaticContact CZ-CG 3.8Å; Y55-H134 AromaticContact CZ-ND1 3.86Å; S130-H134 WeakPolarHBondContact O-CB 3.31Å; S130-H134 PolarHBondContact O-CD2 2.79Å; S130-H134 VanDerWaalsContact O-CD2 3.29Å; S130-H134 PolarHBondContact O-N 2.9Å; W131-H134 PolarHBondContact O-N 2.85Å
135C98.3Very high96.6Very high1 Ų168.1 Ų68.11%0.00736%0.362CS..THydrogen-bonded Turntrans-122.3-44.7-170.5-53.20000112.7C51 W131 G137 H138 L140C51-C135 HydrophobicContact CB-CB 3.79Å; C51-C135 WeakPolarHBondContact CB-SG 2.99Å; C51-C135 VanDerWaalsContact SG-CA 3.51Å; C51-C135 WeakPolarHBondContact SG-CB 3.48Å; C51-C135 CovalentContact SG-SG 2.03Å; C51-C135 PolarHBondContact SG-SG 2.81Å; W131-C135 HydrophobicContact CG-CB 3.97Å; W131-C135 WeakPolarHBondContact O-CA 3.48Å; W131-C135 WeakPolarHBondContact O-CB 3.03Å; W131-C135 PolarHBondContact O-N 3.34Å; C135-G137 PolarHBondContact O-N 3.39Å; C135-H138 PolarHBondContact O-N 2.91Å; C135-H138 VanDerWaalsContact O-N 3.16Å; C135-L140 HydrophobicContact CB-CD1 4.27Å
136S97.7Very high96.4Very high54 Ų5471.9 Ų71.938%0.37840%0.402SS..THydrogen-bonded Turntrans-59.1127.3-176.6-172.30000112.1W131 H138W131-S136 WeakPolarHBondContact CH2-OG 3.06Å; W131-S136 PolarHBondContact O-N 3.2Å; S136-H138 VanDerWaalsContact C-N 3.26Å; S136-H138 PolarHBondContact O-CD2 2.93Å; S136-H138 PolarHBondContact O-N 2.94Å
137G96.6Very high96.4Very high86 Ų8670.8 Ų70.889%0.88739%0.394SS*.THydrogen-bonded Turntrans77.13.7178.600000115.4C135C135-G137 PolarHBondContact O-N 3.39Å
138H96.1Very high96Very high119 Ų11974.4 Ų74.455%0.55141%0.407SS*.SBendtrans-95.1156.4174.4-67.6-84.7000111.8C135 S136 L140C135-H138 PolarHBondContact O-N 2.91Å; C135-H138 VanDerWaalsContact O-N 3.16Å; S136-H138 VanDerWaalsContact C-N 3.26Å; S136-H138 PolarHBondContact O-CD2 2.93Å; S136-H138 PolarHBondContact O-N 2.94Å; H138-L140 HydrophobicContact CB-CD2 4.11Å; H138-L140 PolarHBondContact O-N 3.25Å
139D96.8Very high95.3Very high130 Ų13076 Ų7670%0.69542%0.415SS*.  trans-73.5114.1166.2-179.83.8000109.2S141D139-S141 VanDerWaalsContact CG-OG 3.28Å; D139-S141 WeakPolarHBondContact OD1-CB 3.47Å; D139-S141 PolarHBondContact OD1-N 2.03Å; D139-S141 PolarHBondContact OD1-OG 3.17Å; D139-S141 PolarHBondContact OD2-OG 3.25Å
140L97Very high94Very high24 Ų2479.1 Ų79.113%0.12643%0.429CS..  trans-100.711.3-178.1-58.1-175.5000112.9D48 C51 C135 H138 E142 W143D48-L140 HydrophobicContact CB-CD1 4.33Å; D48-L140 WeakPolarHBondContact OD1-CD1 3.03Å; C51-L140 HydrophobicContact CB-CD1 4.1Å; C51-L140 HydrophobicContact CB-CD2 4.09Å; C135-L140 HydrophobicContact CB-CD1 4.27Å; H138-L140 HydrophobicContact CB-CD2 4.11Å; H138-L140 PolarHBondContact O-N 3.25Å; L140-E142 VanDerWaalsContact C-N 3.26Å; L140-E142 PolarHBondContact O-N 3.08Å; L140-W143 WeakPolarHBondContact O-CB 3.48Å; L140-W143 PolarHBondContact O-N 2.76Å; L140-W143 VanDerWaalsContact O-N 3.09Å
141S93.6Very high92.3Very high64 Ų6479.5 Ų79.545%0.44843%0.43SS..G310 helixtrans-59.8-33.1-179.861.40000113.5D139 W143 L144 K145D139-S141 VanDerWaalsContact CG-OG 3.28Å; D139-S141 WeakPolarHBondContact OD1-CB 3.47Å; D139-S141 PolarHBondContact OD1-N 2.03Å; D139-S141 PolarHBondContact OD1-OG 3.17Å; D139-S141 PolarHBondContact OD2-OG 3.25Å; S141-W143 PolarHBondContact O-N 2.91Å; S141-L144 PolarHBondContact O-N 3.13Å; S141-L144 VanDerWaalsContact O-N 3.1Å; S141-K145 PolarHBondContact O-N 2.82Å
142E94.1Very high90.2Very high114 Ų11488.4 Ų88.453%0.53347%0.469SS..G310 helixtrans-61.7-25.6177-70.3-69.2133.600112.6L140 L144 K145L140-E142 VanDerWaalsContact C-N 3.26Å; L140-E142 PolarHBondContact O-N 3.08Å; E142-L144 PolarHBondContact O-N 2.98Å; E142-K145 VanDerWaalsContact CD-NZ 3.26Å; E142-K145 WeakPolarHBondContact O-CB 3.39Å; E142-K145 PolarHBondContact O-N 3.21Å; E142-K145 WeakPolarHBondContact OE1-CD 3.5Å; E142-K145 IonicContact OE1-NZ 2.79Å; E142-K145 PolarHBondContact OE1-NZ 3.11Å; E142-K145 WeakPolarHBondContact OE2-CD 3.06Å; E142-K145 IonicContact OE2-NZ 2.87Å; E142-K145 PolarHBondContact OE2-NZ 3.46Å
143W96.8Very high88.2Confident45 Ų4589.1 Ų89.117%0.1748%0.482CS..G310 helixtrans-65.1-20.3176.2-72.4100.8000113.9R26 L50 C51 H54 Y55 F59 L140 S141R26-W143 WeakPolarHBondContact CD-O 3.3Å; R26-W143 HydrophobicContact CG-CE3 4.33Å; R26-W143 VanDerWaalsContact NH1-C 3.27Å; R26-W143 PolarHBondContact NH1-O 3.09Å; L50-W143 HydrophobicContact CB-CB 4.24Å; L50-W143 HydrophobicContact CB-CD2 4.2Å; L50-W143 HydrophobicContact CB-CE3 3.91Å; L50-W143 HydrophobicContact CB-CG 4.37Å; L50-W143 HydrophobicContact CD1-CB 4.12Å; L50-W143 WeakPolarHBondContact CD1-O 3.25Å; C51-W143 HydrophobicContact CB-CD2 4.34Å; C51-W143 HydrophobicContact CB-CZ2 4.07Å; H54-W143 HydrophobicContact CB-CH2 3.4Å; H54-W143 VanDerWaalsContact CB-CH2 3.4Å; H54-W143 HydrophobicContact CB-CZ2 4.27Å; H54-W143 HydrophobicContact CB-CZ3 3.8Å; H54-W143 AromaticContact CD2-CH2 3.6Å; H54-W143 AromaticContact CG-CH2 3.4Å; H54-W143 AromaticContact CG-CZ3 3.98Å; Y55-W143 HydrophobicContact CE2-CZ2 4.38Å; F59-W143 HydrophobicContact CE2-CZ3 4.32Å; F59-W143 HydrophobicContact CZ-CE3 4.28Å; F59-W143 AromaticContact CZ-CZ3 3.71Å; F59-W143 HydrophobicContact CZ-CZ3 3.71Å; L140-W143 WeakPolarHBondContact O-CB 3.48Å; L140-W143 PolarHBondContact O-N 2.76Å; L140-W143 VanDerWaalsContact O-N 3.09Å; S141-W143 PolarHBondContact O-N 2.91Å
144L95.8Very high86Confident57 Ų5784.1 Ų84.130%0.29847%0.469SS..G310 helixtrans-107.6-4.3178.1-68.1175.9000113.2A30 I46 L50 S141 E142 G146 C147 M149A30-L144 HydrophobicContact CB-CD2 4.11Å; I46-L144 HydrophobicContact CB-CD2 4.13Å; I46-L144 HydrophobicContact CG2-CD2 3.81Å; L50-L144 HydrophobicContact CD1-CD2 4.03Å; S141-L144 PolarHBondContact O-N 3.13Å; S141-L144 VanDerWaalsContact O-N 3.1Å; E142-L144 PolarHBondContact O-N 2.98Å; L144-G146 PolarHBondContact O-N 3.04Å; L144-C147 WeakPolarHBondContact O-CB 3.06Å; L144-C147 PolarHBondContact O-N 3.19Å; L144-M149 HydrophobicContact CD2-CE 3.87Å; L144-M149 HydrophobicContact CD2-CG 4.19Å; L144-M149 HydrophobicContact CD2-SD 3.85Å
145K95.3Very high83.9Confident122 Ų12286 Ų8653%0.5349%0.488SS..THydrogen-bonded Turntrans-60.2126.5-178.2-170.6174.5-174.8170.60111.1R26 S141 E142 C147R26-K145 PolarHBondContact NH1-O 3.26Å; R26-K145 PolarHBondContact NH2-O 2.96Å; S141-K145 PolarHBondContact O-N 2.82Å; E142-K145 VanDerWaalsContact CD-NZ 3.26Å; E142-K145 WeakPolarHBondContact O-CB 3.39Å; E142-K145 PolarHBondContact O-N 3.21Å; E142-K145 WeakPolarHBondContact OE1-CD 3.5Å; E142-K145 IonicContact OE1-NZ 2.79Å; E142-K145 PolarHBondContact OE1-NZ 3.11Å; E142-K145 WeakPolarHBondContact OE2-CD 3.06Å; E142-K145 IonicContact OE2-NZ 2.87Å; E142-K145 PolarHBondContact OE2-NZ 3.46Å; K145-C147 PolarHBondContact O-N 2.92Å
146G94.4Very high81.8Confident80 Ų8094.8 Ų94.883%0.82553%0.526SS*.THydrogen-bonded Turntrans75.73-178.600000115.4L144L144-G146 PolarHBondContact O-N 3.04Å
147C95.1Very high79.6Confident19 Ų1998.3 Ų98.313%0.12854%0.539CS..  trans-85.2132.9172.7-56.90000110.8R26 C27 L144 K145 M149R26-C147 PolarHBondContact NH1-SG 3.26Å; C27-C147 WeakPolarHBondContact CA-SG 3.39Å; C27-C147 HydrophobicContact CB-CB 3.72Å; C27-C147 WeakPolarHBondContact CB-SG 3.39Å; C27-C147 WeakPolarHBondContact SG-CA 3.41Å; C27-C147 WeakPolarHBondContact SG-CB 3.34Å; C27-C147 CovalentContact SG-SG 2.05Å; C27-C147 PolarHBondContact SG-SG 2.9Å; L144-C147 WeakPolarHBondContact O-CB 3.06Å; L144-C147 PolarHBondContact O-N 3.19Å; K145-C147 PolarHBondContact O-N 2.92Å; C147-M149 HydrophobicContact CB-CG 4.09Å; C147-M149 HydrophobicContact CB-SD 3.82Å; C147-M149 PolarHBondContact O-N 3.31Å
148D89.1Confident76.7Confident123 Ų123102.2 Ų102.266%0.65853%0.534SS*.  trans-81.693.5169.3-173.85.9000109.5N150D148-N150 PolarHBondContact O-N 3.16Å; D148-N150 WeakPolarHBondContact OD1-CB 3.42Å; D148-N150 PolarHBondContact OD1-N 2.82Å; D148-N150 PolarHBondContact OD1-ND2 3.04Å
149M83Confident74.2Confident47 Ų47106.1 Ų106.123%0.23257%0.57CS.*  trans-85.912.9-176.5-61.1-59-68.900113.3A30 E34 I46 L144 C147 V151A30-M149 HydrophobicContact CB-CE 4.01Å; A30-M149 HydrophobicContact CB-SD 3.71Å; E34-M149 HydrophobicContact CB-CE 4Å; E34-M149 HydrophobicContact CG-CE 4.3Å; I46-M149 HydrophobicContact CB-CE 4.34Å; I46-M149 HydrophobicContact CG1-CE 4.14Å; I46-M149 HydrophobicContact CG2-CE 4.1Å; L144-M149 HydrophobicContact CD2-CE 3.87Å; L144-M149 HydrophobicContact CD2-CG 4.19Å; L144-M149 HydrophobicContact CD2-SD 3.85Å; C147-M149 HydrophobicContact CB-CG 4.09Å; C147-M149 HydrophobicContact CB-SD 3.82Å; C147-M149 PolarHBondContact O-N 3.31Å; M149-V151 PolarHBondContact O-N 3.12Å
150N66.9Low73Confident136 Ų136105 Ų10573%0.72756%0.564SS**  trans-74.169.6176-66.1-59.4000111.3D148 K152D148-N150 PolarHBondContact O-N 3.16Å; D148-N150 WeakPolarHBondContact OD1-CB 3.42Å; D148-N150 PolarHBondContact OD1-N 2.82Å; D148-N150 PolarHBondContact OD1-ND2 3.04Å; N150-K152 PolarHBondContact O-N 3.17Å; N150-K152 VanDerWaalsContact O-N 3.14Å
151V60.2Low71.8Confident36 Ų36109.2 Ų109.222%0.21859%0.587CS.*  trans-73.6106.4174.8176.50000108.7E34 R35 M149 I153E34-V151 HydrophobicContact CB-CG2 4Å; E34-V151 HydrophobicContact CG-CB 4.06Å; E34-V151 HydrophobicContact CG-CG2 3.64Å; R35-V151 HydrophobicContact CB-CG1 4.48Å; R35-V151 HydrophobicContact CG-CB 4.43Å; R35-V151 HydrophobicContact CG-CG1 3.28Å; R35-V151 HydrophobicContact CG-CG2 4.27Å; M149-V151 PolarHBondContact O-N 3.12Å; V151-I153 PolarHBondContact O-N 3.04Å; V151-I153 VanDerWaalsContact O-N 3.11Å
152K54.4Low70.6Confident201 Ų201111.7 Ų111.787%0.87460%0.595SS**  trans-65.7109.4164.1-66.6-176.7-178.8178.80107.5N150 D154N150-K152 PolarHBondContact O-N 3.17Å; N150-K152 VanDerWaalsContact O-N 3.14Å; K152-D154 PolarHBondContact O-N 3.05Å; K152-D154 VanDerWaalsContact O-N 3.16Å
153I55.8Low69.2Low149 Ų149111.6 Ų111.676%0.76460%0.598SS**  trans-62.1115.8172-57.8-179.4000107.1V151 P155V151-I153 PolarHBondContact O-N 3.04Å; V151-I153 VanDerWaalsContact O-N 3.11Å; I153-P155 VanDerWaalsContact O-CD 3.32Å; I153-P155 WeakPolarHBondContact O-CD 3.39Å
154D51.1Low67.4Low81 Ų81115.8 Ų115.843%0.43363%0.625SS.*  trans-74.3117169.7-172.5-22.5000108K152 K156 I157K152-D154 PolarHBondContact O-N 3.05Å; K152-D154 VanDerWaalsContact O-N 3.16Å; D154-K156 PolarHBondContact O-N 3.28Å; D154-K156 WeakPolarHBondContact OD1-CB 3.33Å; D154-K156 WeakPolarHBondContact OD1-CG 3.31Å; D154-K156 PolarHBondContact OD1-N 3.21Å; D154-I157 HydrophobicContact CB-CD1 4.11Å; D154-I157 HydrophobicContact CB-CG1 4.29Å; D154-I157 PolarHBondContact O-N 3.08Å
155P53.9Low65.6Low117 Ų117119.7 Ų119.776%0.7665%0.647SS**THydrogen-bonded Turntrans-59.2-12.5179.9-21.232.3000114.2I153 I157I153-P155 VanDerWaalsContact O-CD 3.32Å; I153-P155 WeakPolarHBondContact O-CD 3.39Å; P155-I157 VanDerWaalsContact C-N 3.32Å
156K54.8Low63.4Low186 Ų186119.5 Ų119.581%0.80966%0.655SS**THydrogen-bonded Turntrans-82.1-4-179.1-62179.2-177.9178.10114.4D154D154-K156 PolarHBondContact O-N 3.28Å; D154-K156 WeakPolarHBondContact OD1-CB 3.33Å; D154-K156 WeakPolarHBondContact OD1-CG 3.31Å; D154-K156 PolarHBondContact OD1-N 3.21Å
157I51.7Low61.1Low129 Ų129122.5 Ų122.566%0.66264%0.642SS**SBendtrans-106.432.9-178-46.7174.9000110.9D154 P155D154-I157 HydrophobicContact CB-CD1 4.11Å; D154-I157 HydrophobicContact CB-CG1 4.29Å; D154-I157 PolarHBondContact O-N 3.08Å; P155-I157 VanDerWaalsContact C-N 3.32Å
158H35.1Very low58.2Low167 Ų167131.2 Ų131.277%0.77369%0.685SS**  trans-142.2113.4164.2-105.254.2000107.7
159P42.7Very low55.4Low202 Ų202131.9 Ų131.9100%1.31269%0.688SS**  trans-72.70153.329.5-26.4000111

Retrieved 159 of 159 residues in 81.7 ms (Link to these results)

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