A0A077ZM79_TRITR Loading...

Putative kunitz

AlphaFold DB , UniProt , Accession A0A077ZM79, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 156 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
1M37.6Very low54.6Low223 Ų223138.4 Ų138.4100%1.09972%0.72SS**  0147.90-67.1169.884.500108.2
2P39Very low56.8Low123 Ų123127 Ų12780%0.79966%0.661SS**  trans-77141.7-161.8-9.927.1000112.6E4P2-E4 PolarHBondContact O-N 3.07Å
3K41.5Very low58.8Low186 Ų186119.8 Ų119.881%0.80962%0.623SS**  trans-81.692173.4-62-173177.8-160.60108.8
4E45.8Very low60.7Low169 Ų169114.9 Ų114.979%0.7959%0.594SS**  trans-95.8126.2157.9-70.4-163.2162.900107.6P2P2-E4 PolarHBondContact O-N 3.07Å
5D51.1Low62.4Low154 Ų154108.7 Ų108.782%0.82456%0.561SS**THydrogen-bonded Turntrans53.762.7169-63.3-17.8000117.8E7D5-E7 PolarHBondContact O-N 2.89Å
6G52.8Low63.9Low79 Ų79103.4 Ų103.481%0.81453%0.534SS*.THydrogen-bonded Turntrans63.2-1.4154.700000117.5E8G6-E8 PolarHBondContact O-N 3.17Å
7E56Low65.2Low140 Ų140101.1 Ų101.165%0.65453%0.528SS*.  trans-8499.2177.7-70.2-171.716800109D5 W9D5-E7 PolarHBondContact O-N 2.89Å; E7-W9 PolarHBondContact O-N 2.82Å
8E64.6Low66.5Low144 Ų144105.3 Ų105.367%0.67355%0.545SS*.  trans-77.1106.5176-68.4-166.4149.500110.2G6 L10G6-E8 PolarHBondContact O-N 3.17Å; E8-L10 PolarHBondContact O-N 3.1Å
9W67.7Low67.7Low148 Ų148103.6 Ų103.656%0.56154%0.54SS*.  trans-69112.8169.2-70.384.2000109.8E7 F26 R28E7-W9 PolarHBondContact O-N 2.82Å; W9-F26 HydrophobicContact CB-CB 4.17Å; W9-F26 HydrophobicContact CB-CD1 4.25Å; W9-F26 HydrophobicContact CD2-CB 4.34Å; W9-F26 HydrophobicContact CE3-CB 3.62Å; W9-F26 HydrophobicContact CZ3-CB 4.4Å; W9-F26 WeakPolarHBondContact CZ3-O 3.31Å; W9-R28 HydrophobicContact CE3-CB 4.41Å; W9-R28 HydrophobicContact CZ3-CB 4.31Å
10L70.6Confident68.7Low89 Ų89105.8 Ų105.847%0.46655%0.548SS..EExtended strand (participates in β ladder)trans-87.2124.3178.5-66.8173.3000109.7E8 C12 F26 Y27E8-L10 PolarHBondContact O-N 3.1Å; L10-C12 PolarHBondContact O-N 2.86Å; L10-F26 WeakPolarHBondContact O-CA 3.33Å; L10-Y27 PolarHBondContact N-O 3.47Å; L10-Y27 PolarHBondContact O-N 2.82Å
11P74.2Confident69.6Low67 Ų67103.8 Ų103.844%0.43554%0.538SS..EExtended strand (participates in β ladder)trans-67122.617126.9-31.1000109.6I24 F26P11-I24 HydrophobicContact CB-CD1 4.06Å; P11-I24 HydrophobicContact CB-CG1 4.46Å; P11-F26 HydrophobicContact CB-CD1 4.27Å; P11-F26 HydrophobicContact CB-CE1 3.97Å
12C81.2Confident71.9Confident2 Ų293.4 Ų93.41%0.01449%0.487CS..EExtended strand (participates in β ladder)trans-130.5170.7178-630000109.7L10 I24 F25 N36 F37L10-C12 PolarHBondContact O-N 2.86Å; C12-I24 CarbonylContact O-C 3.6Å; C12-I24 VanDerWaalsContact O-CA 3.31Å; C12-I24 WeakPolarHBondContact O-CA 3.37Å; C12-I24 WeakPolarHBondContact O-CG1 3.27Å; C12-F25 HydrophobicContact CB-CD1 3.91Å; C12-F25 HydrophobicContact CB-CE1 3.42Å; C12-F25 VanDerWaalsContact CB-CE1 3.42Å; C12-F25 HydrophobicContact CB-CZ 3.88Å; C12-F25 PolarHBondContact N-O 3.12Å; C12-F25 WeakPolarHBondContact O-CD1 3.23Å; C12-F25 PolarHBondContact O-N 2.73Å; C12-N36 WeakPolarHBondContact CB-OD1 3.43Å; C12-N36 PolarHBondContact SG-OD1 3.19Å; C12-F37 CarbonylContact C-O 3.35Å; C12-F37 WeakPolarHBondContact CA-O 3.45Å
13H83Confident74.2Confident34 Ų3491 Ų9116%0.15747%0.465CS..EExtended strand (participates in β ladder)trans-120.9139179.4-59.476.1000109.2E23 F37 Y40 C43H13-E23 CarbonylContact C-O 3.51Å; H13-E23 WeakPolarHBondContact CA-O 3.4Å; H13-F37 PolarHBondContact N-O 3.27Å; H13-F37 VanDerWaalsContact O-CD2 3.28Å; H13-F37 WeakPolarHBondContact O-CD2 3.28Å; H13-F37 PolarHBondContact O-N 2.97Å; H13-Y40 PolarHBondContact ND1-N 2.94Å; H13-C43 HydrophobicContact CB-CB 4.17Å
14F85.1Confident76.3Confident50 Ų5086.9 Ų86.922%0.21945%0.451CS..EExtended strand (participates in β ladder)trans-125.7151.4172.677.3-77.9000108.9N16 C22 E23 F25 N35 C43F14-N16 HydrophobicContact CD2-CB 4.41Å; F14-N16 HydrophobicContact CE2-CB 3.65Å; F14-N16 HydrophobicContact CZ-CB 4.06Å; F14-C22 CarbonylContact O-C 3.58Å; F14-C22 VanDerWaalsContact O-CA 3.28Å; F14-C22 WeakPolarHBondContact O-CA 3.4Å; F14-E23 HydrophobicContact CD1-CB 4.17Å; F14-E23 WeakPolarHBondContact CD1-O 3.19Å; F14-E23 HydrophobicContact CE1-CB 3.58Å; F14-E23 HydrophobicContact CZ-CB 3.96Å; F14-E23 PolarHBondContact N-O 2.92Å; F14-E23 PolarHBondContact O-N 2.87Å; F14-F25 HydrophobicContact CB-CD1 3.98Å; F14-F25 HydrophobicContact CB-CE1 3.91Å; F14-F25 HydrophobicContact CD1-CB 3.97Å; F14-F25 AromaticContact CD1-CD1 3.74Å; F14-F25 HydrophobicContact CD1-CD1 3.74Å; F14-F25 HydrophobicContact CD1-CG 4.07Å; F14-F25 HydrophobicContact CE1-CB 4.25Å; F14-F25 HydrophobicContact CG-CD1 4.3Å; F14-N35 WeakPolarHBondContact CB-O 3.48Å; F14-C43 VanDerWaalsContact C-SG 3.55Å
15F85.6Confident78.1Confident22 Ų2280.9 Ų80.910%0.09642%0.422CS..EExtended strand (participates in β ladder)trans-82.8116172.2-176.8-109.9000109.8N35 C43 C47 Q48 P155F15-N35 WeakPolarHBondContact CB-OD1 3.16Å; F15-N35 PolarHBondContact N-OD1 3.02Å; F15-N35 PolarHBondContact O-ND2 3.03Å; F15-C43 PolarHBondContact N-SG 3.5Å; F15-C43 VanDerWaalsContact N-SG 3.42Å; F15-C47 HydrophobicContact CB-CB 3.65Å; F15-C47 WeakPolarHBondContact CB-SG 3.4Å; F15-C47 HydrophobicContact CD1-CB 3.85Å; F15-C47 HydrophobicContact CD2-CB 3.61Å; F15-C47 HydrophobicContact CE1-CB 4.4Å; F15-C47 HydrophobicContact CE2-CB 4.21Å; F15-C47 HydrophobicContact CG-CB 3.41Å; F15-C47 VanDerWaalsContact CG-CB 3.41Å; F15-Q48 HydrophobicContact CD2-CG 4.15Å; F15-Q48 HydrophobicContact CE2-CG 3.49Å; F15-Q48 VanDerWaalsContact CE2-CG 3.49Å; F15-Q48 HydrophobicContact CZ-CG 4.22Å; F15-P155 HydrophobicContact CD1-CG 3.91Å; F15-P155 WeakPolarHBondContact O-CG 3.38Å
16N86.5Confident79.4Confident25 Ų2578.8 Ų78.813%0.13441%0.406CS..EExtended strand (participates in β ladder)trans-89.1112172.5-175.3-10.5000108.9F14 E18 T19 E20 N21 E23F14-N16 HydrophobicContact CD2-CB 4.41Å; F14-N16 HydrophobicContact CE2-CB 3.65Å; F14-N16 HydrophobicContact CZ-CB 4.06Å; N16-E18 VanDerWaalsContact C-N 3.29Å; N16-E18 PolarHBondContact O-N 3.05Å; N16-E18 WeakPolarHBondContact OD1-CB 2.96Å; N16-E18 PolarHBondContact OD1-N 2.72Å; N16-T19 WeakPolarHBondContact CB-OG1 2.95Å; N16-T19 PolarHBondContact O-OG1 3.17Å; N16-E20 WeakPolarHBondContact O-CA 3.35Å; N16-E20 PolarHBondContact O-N 3.05Å; N16-N21 PolarHBondContact N-O 3.34Å; N16-N21 PolarHBondContact O-N 3.35Å; N16-N21 VanDerWaalsContact O-N 3.08Å; N16-E23 HydrophobicContact CB-CG 4.3Å; N16-E23 PolarHBondContact ND2-OE1 3.29Å
17S86.1Confident80.3Confident63 Ų6376.3 Ų76.344%0.44137%0.372SS..THydrogen-bonded Turntrans-72.4-20.2179.253.50000113.3
18E88.1Confident81Confident177 Ų17776.6 Ų76.683%0.82737%0.367SS*.THydrogen-bonded Turntrans-74.1-37.3176.7-59.1-174.7168.800111.6N16N16-E18 VanDerWaalsContact C-N 3.29Å; N16-E18 PolarHBondContact O-N 3.05Å; N16-E18 WeakPolarHBondContact OD1-CB 2.96Å; N16-E18 PolarHBondContact OD1-N 2.72Å
19T90.8Very high81.1Confident74 Ų7471.9 Ų71.945%0.45436%0.358SS..THydrogen-bonded Turntrans-97.6-3.2178.865.30000112.9N16 N21 E23N16-T19 WeakPolarHBondContact CB-OG1 2.95Å; N16-T19 PolarHBondContact O-OG1 3.17Å; T19-N21 PolarHBondContact O-N 3.42Å; T19-E23 WeakPolarHBondContact CG2-OE1 3.21Å; T19-E23 PolarHBondContact OG1-OE1 3.25Å; T19-E23 VanDerWaalsContact OG1-OE1 3.08Å
20E86.9Confident80.8Confident147 Ų14771 Ų7169%0.68736%0.36SS*.THydrogen-bonded Turntrans48.940.7-171.5-59.2-174.615100112.7N16 Q48N16-E20 WeakPolarHBondContact O-CA 3.35Å; N16-E20 PolarHBondContact O-N 3.05Å; E20-Q48 PolarHBondContact O-NE2 3.08Å
21N86.7Confident80.3Confident63 Ų6369.1 Ų69.134%0.33736%0.362SS..EExtended strand (participates in β ladder)trans-145.5158.2-172.5-156.37.7000113.1N16 T19 Y40N16-N21 PolarHBondContact N-O 3.34Å; N16-N21 PolarHBondContact O-N 3.35Å; N16-N21 VanDerWaalsContact O-N 3.08Å; T19-N21 PolarHBondContact O-N 3.42Å; N21-Y40 PolarHBondContact OD1-OH 2.86Å
22C85.7Confident79.6Confident6 Ų673.1 Ų73.14%0.04138%0.375CS..EExtended strand (participates in β ladder)trans-86.8127.3173-69.20000110.8F14 Y40 C43 D44F14-C22 CarbonylContact O-C 3.58Å; F14-C22 VanDerWaalsContact O-CA 3.28Å; F14-C22 WeakPolarHBondContact O-CA 3.4Å; C22-Y40 HydrophobicContact CB-CD2 3.6Å; C22-Y40 HydrophobicContact CB-CE2 3.58Å; C22-Y40 HydrophobicContact CB-CG 4.36Å; C22-Y40 WeakPolarHBondContact O-CD2 3.3Å; C22-Y40 WeakPolarHBondContact O-CE2 3.3Å; C22-C43 HydrophobicContact CB-CB 3.66Å; C22-C43 WeakPolarHBondContact CB-SG 3.39Å; C22-C43 WeakPolarHBondContact SG-CB 3.28Å; C22-C43 CovalentContact SG-SG 2.03Å; C22-C43 PolarHBondContact SG-SG 3.37Å; C22-D44 PolarHBondContact SG-N 3.02Å
23E88.2Confident78.8Confident71 Ų7176.7 Ų76.733%0.33239%0.394SS..EExtended strand (participates in β ladder)trans-122.4150.3-176-70.1-175.2-151.700111.3H13 F14 N16 T19H13-E23 CarbonylContact C-O 3.51Å; H13-E23 WeakPolarHBondContact CA-O 3.4Å; F14-E23 HydrophobicContact CD1-CB 4.17Å; F14-E23 WeakPolarHBondContact CD1-O 3.19Å; F14-E23 HydrophobicContact CE1-CB 3.58Å; F14-E23 HydrophobicContact CZ-CB 3.96Å; F14-E23 PolarHBondContact N-O 2.92Å; F14-E23 PolarHBondContact O-N 2.87Å; N16-E23 HydrophobicContact CB-CG 4.3Å; N16-E23 PolarHBondContact ND2-OE1 3.29Å; T19-E23 WeakPolarHBondContact CG2-OE1 3.21Å; T19-E23 PolarHBondContact OG1-OE1 3.25Å; T19-E23 VanDerWaalsContact OG1-OE1 3.08Å
24I85.7Confident78.4Confident101 Ų10175.8 Ų75.852%0.51839%0.394SS..EExtended strand (participates in β ladder)trans-79.1137.2178.1-162.9170.6000110.7P11 C12P11-I24 HydrophobicContact CB-CD1 4.06Å; P11-I24 HydrophobicContact CB-CG1 4.46Å; C12-I24 CarbonylContact O-C 3.6Å; C12-I24 VanDerWaalsContact O-CA 3.31Å; C12-I24 WeakPolarHBondContact O-CA 3.37Å; C12-I24 WeakPolarHBondContact O-CG1 3.27Å
25F82.9Confident78.1Confident43 Ų4374.5 Ų74.519%0.18939%0.389CS..EExtended strand (participates in β ladder)trans-139.3164.5168.980.6-70.5000110C12 F14 Y27 N36C12-F25 HydrophobicContact CB-CD1 3.91Å; C12-F25 HydrophobicContact CB-CE1 3.42Å; C12-F25 VanDerWaalsContact CB-CE1 3.42Å; C12-F25 HydrophobicContact CB-CZ 3.88Å; C12-F25 PolarHBondContact N-O 3.12Å; C12-F25 WeakPolarHBondContact O-CD1 3.23Å; C12-F25 PolarHBondContact O-N 2.73Å; F14-F25 HydrophobicContact CB-CD1 3.98Å; F14-F25 HydrophobicContact CB-CE1 3.91Å; F14-F25 HydrophobicContact CD1-CB 3.97Å; F14-F25 AromaticContact CD1-CD1 3.74Å; F14-F25 HydrophobicContact CD1-CD1 3.74Å; F14-F25 HydrophobicContact CD1-CG 4.07Å; F14-F25 HydrophobicContact CE1-CB 4.25Å; F14-F25 HydrophobicContact CG-CD1 4.3Å; F25-Y27 HydrophobicContact CE2-CD2 4.11Å; F25-Y27 HydrophobicContact CE2-CG 4.31Å; F25-N36 HydrophobicContact CE1-CB 4.24Å; F25-N36 HydrophobicContact CZ-CB 3.78Å; F25-N36 WeakPolarHBondContact CZ-ND2 3.28Å
26F79.3Confident77.8Confident110 Ų11073.4 Ų73.448%0.48239%0.385SS..EExtended strand (participates in β ladder)trans-106118.6178.7-68.4-83.6000109.5W9 L10 P11W9-F26 HydrophobicContact CB-CB 4.17Å; W9-F26 HydrophobicContact CB-CD1 4.25Å; W9-F26 HydrophobicContact CD2-CB 4.34Å; W9-F26 HydrophobicContact CE3-CB 3.62Å; W9-F26 HydrophobicContact CZ3-CB 4.4Å; W9-F26 WeakPolarHBondContact CZ3-O 3.31Å; L10-F26 WeakPolarHBondContact O-CA 3.33Å; P11-F26 HydrophobicContact CB-CD1 4.27Å; P11-F26 HydrophobicContact CB-CE1 3.97Å
27Y72Confident77.3Confident26 Ų2672.2 Ų72.210%0.10238%0.378CS..EExtended strand (participates in β ladder)trans-101.8133.8-177.7-176.4-123.6000110.7L10 F25 G29 Q30 G31 N36 W149L10-Y27 PolarHBondContact N-O 3.47Å; L10-Y27 PolarHBondContact O-N 2.82Å; F25-Y27 HydrophobicContact CE2-CD2 4.11Å; F25-Y27 HydrophobicContact CE2-CG 4.31Å; Y27-G29 VanDerWaalsContact OH-C 3.32Å; Y27-Q30 WeakPolarHBondContact CE2-O 3.46Å; Y27-Q30 PolarHBondContact OH-N 2.03Å; Y27-Q30 VanDerWaalsContact OH-N 3.11Å; Y27-Q30 PolarHBondContact OH-O 2.63Å; Y27-G31 PolarHBondContact OH-N 3.45Å; Y27-G31 PolarHBondContact OH-O 3.01Å; Y27-N36 WeakPolarHBondContact CD1-ND2 3.47Å; Y27-W149 HydrophobicContact CD1-CH2 4.26Å; Y27-W149 HydrophobicContact CE1-CH2 4.22Å
28R70.6Confident76.4Confident146 Ų14673.1 Ų73.155%0.55138%0.378SS*.  trans-90.65.7-178.473.8-179.5-171.1-152.42.7114.4W9 Q30W9-R28 HydrophobicContact CE3-CB 4.41Å; W9-R28 HydrophobicContact CZ3-CB 4.31Å; R28-Q30 VanDerWaalsContact C-N 3.34Å; R28-Q30 HydrophobicContact CG-CB 4.08Å; R28-Q30 PolarHBondContact O-N 3.3Å
29G66.7Low75.5Confident46 Ų4666.4 Ų66.447%0.47435%0.349SS..SBendtrans78.311.8-177.700000115.2Y27Y27-G29 VanDerWaalsContact OH-C 3.32Å
30Q62Low74.6Confident129 Ų12966.3 Ų66.360%0.60334%0.341SS*.  trans-126.7125.6-178.7-164.6-174.339.800112.6Y27 R28Y27-Q30 WeakPolarHBondContact CE2-O 3.46Å; Y27-Q30 PolarHBondContact OH-N 2.03Å; Y27-Q30 VanDerWaalsContact OH-N 3.11Å; Y27-Q30 PolarHBondContact OH-O 2.63Å; R28-Q30 VanDerWaalsContact C-N 3.34Å; R28-Q30 HydrophobicContact CG-CB 4.08Å; R28-Q30 PolarHBondContact O-N 3.3Å
31G58.8Low73.6Confident50 Ų5063 Ų6352%0.51533%0.325SS..SBendtrans109.1140.317600000113.2Y27 N33Y27-G31 PolarHBondContact OH-N 3.45Å; Y27-G31 PolarHBondContact OH-O 3.01Å; G31-N33 PolarHBondContact O-N 3.09Å; G31-N33 VanDerWaalsContact O-N 3.16Å
32E58.9Low72.7Confident151 Ų15160.3 Ų60.371%0.70631%0.311SS*.  trans-72.1108.6169.5-76.7-179.987.900109H151E32-H151 IonicContact OE1-CD2 3.59Å; E32-H151 PolarHBondContact OE1-CD2 3.08Å; E32-H151 IonicContact OE1-CG 3.43Å; E32-H151 IonicContact OE1-NE2 3.48Å
33N65.9Low72.2Confident76 Ų7660 Ų6041%0.40631%0.309SS..  trans-126.8105.4169.5-1775000108.9G31 N35 N36G31-N33 PolarHBondContact O-N 3.09Å; G31-N33 VanDerWaalsContact O-N 3.16Å; N33-N35 PolarHBondContact O-N 3.29Å; N33-N35 WeakPolarHBondContact OD1-CB 3.5Å; N33-N35 PolarHBondContact OD1-N 2.98Å; N33-N36 HydrophobicContact CB-CB 4.44Å; N33-N36 VanDerWaalsContact O-CB 3.25Å; N33-N36 WeakPolarHBondContact O-CB 3.4Å
34G73Confident71.6Confident16 Ų1657 Ų5717%0.16530%0.295CS..SBendtrans-65-18.9176.900000114.2N36 H151 L152 Q153G34-N36 VanDerWaalsContact C-N 3.27Å; G34-N36 PolarHBondContact O-N 3.08Å; G34-H151 WeakPolarHBondContact CA-O 3.46Å; G34-L152 CarbonylContact O-C 3.56Å; G34-L152 VanDerWaalsContact O-CA 3.27Å; G34-L152 WeakPolarHBondContact O-CA 3.46Å; G34-L152 WeakPolarHBondContact O-CD2 3.42Å; G34-Q153 CarbonylContact C-O 3.27Å; G34-Q153 VanDerWaalsContact C-O 3.27Å; G34-Q153 PolarHBondContact O-N 2.81Å
35N80.7Confident70.7Confident22 Ų2255 Ų5512%0.11829%0.285CS..SBendtrans-94.355.8177.6-166.618.7000110F14 F15 N33 F37 Q153 P155F14-N35 WeakPolarHBondContact CB-O 3.48Å; F15-N35 WeakPolarHBondContact CB-OD1 3.16Å; F15-N35 PolarHBondContact N-OD1 3.02Å; F15-N35 PolarHBondContact O-ND2 3.03Å; N33-N35 PolarHBondContact O-N 3.29Å; N33-N35 WeakPolarHBondContact OD1-CB 3.5Å; N33-N35 PolarHBondContact OD1-N 2.98Å; N35-F37 WeakPolarHBondContact OD1-CE2 3.39Å; N35-Q153 WeakPolarHBondContact CA-O 3.42Å; N35-Q153 PolarHBondContact N-O 3.38Å; N35-P155 WeakPolarHBondContact ND2-CD 3.21Å
36N77.8Confident70.1Confident0 Ų057.1 Ų57.10%030%0.297CS..  trans-145.6107.9-174.8-178.5-9.9000110.8C12 F25 Y27 N33 G34 Y130 W149 L152C12-N36 WeakPolarHBondContact CB-OD1 3.43Å; C12-N36 PolarHBondContact SG-OD1 3.19Å; F25-N36 HydrophobicContact CE1-CB 4.24Å; F25-N36 HydrophobicContact CZ-CB 3.78Å; F25-N36 WeakPolarHBondContact CZ-ND2 3.28Å; Y27-N36 WeakPolarHBondContact CD1-ND2 3.47Å; N33-N36 HydrophobicContact CB-CB 4.44Å; N33-N36 VanDerWaalsContact O-CB 3.25Å; N33-N36 WeakPolarHBondContact O-CB 3.4Å; G34-N36 VanDerWaalsContact C-N 3.27Å; G34-N36 PolarHBondContact O-N 3.08Å; N36-Y130 PolarHBondContact O-OH 2.71Å; N36-W149 HydrophobicContact CB-CH2 4.38Å; N36-W149 HydrophobicContact CB-CZ3 3.8Å; N36-W149 VanDerWaalsContact CG-CH2 3.49Å; N36-W149 WeakPolarHBondContact ND2-CH2 3.45Å; N36-W149 WeakPolarHBondContact OD1-CH2 3.05Å; N36-L152 WeakPolarHBondContact O-CD2 3.35Å
37F75.8Confident70Confident0 Ų053 Ų530%028%0.283CS..BIsolated β-bridgetrans-121.9137.3-172.4-50.6-82.2000110.5C12 H13 N35 T39 V42 C43 I46 C47 L152C12-F37 CarbonylContact C-O 3.35Å; C12-F37 WeakPolarHBondContact CA-O 3.45Å; H13-F37 PolarHBondContact N-O 3.27Å; H13-F37 VanDerWaalsContact O-CD2 3.28Å; H13-F37 WeakPolarHBondContact O-CD2 3.28Å; H13-F37 PolarHBondContact O-N 2.97Å; N35-F37 WeakPolarHBondContact OD1-CE2 3.39Å; F37-T39 PolarHBondContact O-N 2.92Å; F37-V42 HydrophobicContact CB-CG1 4.39Å; F37-V42 HydrophobicContact CD1-CG1 4Å; F37-C43 HydrophobicContact CB-CB 3.82Å; F37-C43 HydrophobicContact CD2-CB 3.32Å; F37-C43 VanDerWaalsContact CD2-SG 3.53Å; F37-C43 HydrophobicContact CE2-CB 4Å; F37-C43 HydrophobicContact CG-CB 3.66Å; F37-I46 HydrophobicContact CE1-CB 4.04Å; F37-I46 HydrophobicContact CE1-CG1 4.33Å; F37-I46 HydrophobicContact CE1-CG2 4.03Å; F37-I46 HydrophobicContact CZ-CB 4.46Å; F37-I46 HydrophobicContact CZ-CG2 4.32Å; F37-C47 WeakPolarHBondContact CZ-SG 3.4Å; F37-L152 HydrophobicContact CD1-CD1 3.99Å; F37-L152 HydrophobicContact CD1-CD2 3.81Å; F37-L152 HydrophobicContact CE1-CB 4.41Å; F37-L152 HydrophobicContact CE1-CD1 3.76Å; F37-L152 HydrophobicContact CE1-CD2 3.6Å; F37-L152 HydrophobicContact CE1-CG 4.14Å; F37-L152 HydrophobicContact CZ-CD2 4.3Å
38L69.1Low70.2Confident81 Ų8154 Ų5442%0.42429%0.288SS..SBendtrans-63.8-29.5-179.1-173.362.7000113
39T67.6Low69.8Low36 Ų3649.6 Ų49.622%0.22129%0.288CS..SBendtrans-135.7151-17760.20000111F37 E41 V42 C43F37-T39 PolarHBondContact O-N 2.92Å; T39-E41 VanDerWaalsContact C-N 3.27Å; T39-E41 WeakPolarHBondContact CB-OE2 3.46Å; T39-E41 PolarHBondContact O-N 3Å; T39-V42 PolarHBondContact O-N 2.95Å; T39-V42 WeakPolarHBondContact OG1-CG2 3.26Å; T39-C43 PolarHBondContact O-N 3.21Å
40Y72.1Confident69.1Low73 Ų7352.3 Ų52.329%0.28629%0.287SS..Hα-helixtrans-57.3-42.8177.2175.9-82.9000111H13 N21 C22 V42 C43 D44H13-Y40 PolarHBondContact ND1-N 2.94Å; N21-Y40 PolarHBondContact OD1-OH 2.86Å; C22-Y40 HydrophobicContact CB-CD2 3.6Å; C22-Y40 HydrophobicContact CB-CE2 3.58Å; C22-Y40 HydrophobicContact CB-CG 4.36Å; C22-Y40 WeakPolarHBondContact O-CD2 3.3Å; C22-Y40 WeakPolarHBondContact O-CE2 3.3Å; Y40-V42 PolarHBondContact O-N 3.31Å; Y40-C43 WeakPolarHBondContact O-CB 3.03Å; Y40-C43 PolarHBondContact O-N 3Å; Y40-C43 VanDerWaalsContact O-N 3.14Å; Y40-D44 HydrophobicContact CD1-CB 4.33Å; Y40-D44 HydrophobicContact CE1-CB 3.91Å; Y40-D44 WeakPolarHBondContact O-CB 3.06Å; Y40-D44 PolarHBondContact O-N 2.89Å
41E67.3Low68.4Low78 Ų7850.8 Ų50.836%0.36429%0.288SS..Hα-helixtrans-62.1-34.2-176.8-62.276.9-170.200111.8T39 L45 Y53T39-E41 VanDerWaalsContact C-N 3.27Å; T39-E41 WeakPolarHBondContact CB-OE2 3.46Å; T39-E41 PolarHBondContact O-N 3Å; E41-L45 WeakPolarHBondContact O-CB 3.14Å; E41-L45 PolarHBondContact O-N 3.47Å; E41-Y53 HydrophobicContact CB-CD2 4.41Å; E41-Y53 HydrophobicContact CB-CE2 4.36Å; E41-Y53 HydrophobicContact CG-CD2 3.97Å; E41-Y53 HydrophobicContact CG-CE2 3.72Å
42V66.7Low67.7Low5 Ų551.1 Ų51.13%0.0328%0.283CS..Hα-helixtrans-74-42.2177.1175.70000110.7F37 T39 Y40 I46 Y130 V132F37-V42 HydrophobicContact CB-CG1 4.39Å; F37-V42 HydrophobicContact CD1-CG1 4Å; T39-V42 PolarHBondContact O-N 2.95Å; T39-V42 WeakPolarHBondContact OG1-CG2 3.26Å; Y40-V42 PolarHBondContact O-N 3.31Å; V42-I46 HydrophobicContact CG1-CG1 4.29Å; V42-I46 WeakPolarHBondContact O-CB 3.47Å; V42-I46 WeakPolarHBondContact O-CG1 3.38Å; V42-I46 PolarHBondContact O-N 2.95Å; V42-Y130 HydrophobicContact CG1-CD2 4.14Å; V42-V132 HydrophobicContact CG2-CG2 4.43Å
43C74.9Confident67.3Low0 Ų048.6 Ų48.60%027%0.267CS..Hα-helixtrans-58.6-49.8172.8176.90000111.6H13 F14 F15 C22 F37 T39 Y40 L45 I46 C47H13-C43 HydrophobicContact CB-CB 4.17Å; F14-C43 VanDerWaalsContact C-SG 3.55Å; F15-C43 PolarHBondContact N-SG 3.5Å; F15-C43 VanDerWaalsContact N-SG 3.42Å; C22-C43 HydrophobicContact CB-CB 3.66Å; C22-C43 WeakPolarHBondContact CB-SG 3.39Å; C22-C43 WeakPolarHBondContact SG-CB 3.28Å; C22-C43 CovalentContact SG-SG 2.03Å; C22-C43 PolarHBondContact SG-SG 3.37Å; F37-C43 HydrophobicContact CB-CB 3.82Å; F37-C43 HydrophobicContact CD2-CB 3.32Å; F37-C43 VanDerWaalsContact CD2-SG 3.53Å; F37-C43 HydrophobicContact CE2-CB 4Å; F37-C43 HydrophobicContact CG-CB 3.66Å; T39-C43 PolarHBondContact O-N 3.21Å; Y40-C43 WeakPolarHBondContact O-CB 3.03Å; Y40-C43 PolarHBondContact O-N 3Å; Y40-C43 VanDerWaalsContact O-N 3.14Å; C43-L45 PolarHBondContact O-N 2.04Å; C43-I46 PolarHBondContact O-N 3.01Å; C43-C47 VanDerWaalsContact O-CB 3.3Å; C43-C47 WeakPolarHBondContact O-CB 3.4Å; C43-C47 PolarHBondContact O-N 2.87Å
44D76.1Confident66.4Low8 Ų847 Ų474%0.04326%0.259CS..Hα-helixtrans-63.9-42.2-177.9-172.156.4000111.3C22 Y40 Q48 G49C22-D44 PolarHBondContact SG-N 3.02Å; Y40-D44 HydrophobicContact CD1-CB 4.33Å; Y40-D44 HydrophobicContact CE1-CB 3.91Å; Y40-D44 WeakPolarHBondContact O-CB 3.06Å; Y40-D44 PolarHBondContact O-N 2.89Å; D44-Q48 WeakPolarHBondContact O-CA 3.47Å; D44-Q48 VanDerWaalsContact O-CB 3.26Å; D44-Q48 WeakPolarHBondContact O-CB 3.36Å; D44-Q48 PolarHBondContact O-N 3.23Å; D44-Q48 PolarHBondContact OD1-NE2 2.83Å; D44-Q48 PolarHBondContact OD1-OE1 3.29Å; D44-Q48 VanDerWaalsContact OD1-OE1 3.13Å; D44-G49 PolarHBondContact O-N 3.46Å
45L67Low65.5Low60 Ų6047 Ų4731%0.31426%0.255SS..Hα-helixtrans-62.7-46.5176.6-179.567.2000112.1E41 C43 G49 K50 P51E41-L45 WeakPolarHBondContact O-CB 3.14Å; E41-L45 PolarHBondContact O-N 3.47Å; C43-L45 PolarHBondContact O-N 2.04Å; L45-G49 VanDerWaalsContact O-CA 3.27Å; L45-G49 WeakPolarHBondContact O-CA 3.06Å; L45-G49 PolarHBondContact O-N 3.4Å; L45-K50 WeakPolarHBondContact CD1-O 3.31Å; L45-P51 HydrophobicContact CD1-CB 4.37Å
46I68.9Low64.3Low86 Ų8646.9 Ų46.944%0.44126%0.255SS..Hα-helixtrans-75.9-41.1-174.9-61.8-67.5000111.1F37 V42 C43F37-I46 HydrophobicContact CE1-CB 4.04Å; F37-I46 HydrophobicContact CE1-CG1 4.33Å; F37-I46 HydrophobicContact CE1-CG2 4.03Å; F37-I46 HydrophobicContact CZ-CB 4.46Å; F37-I46 HydrophobicContact CZ-CG2 4.32Å; V42-I46 HydrophobicContact CG1-CG1 4.29Å; V42-I46 WeakPolarHBondContact O-CB 3.47Å; V42-I46 WeakPolarHBondContact O-CG1 3.38Å; V42-I46 PolarHBondContact O-N 2.95Å; C43-I46 PolarHBondContact O-N 3.01Å
47C77.7Confident63.2Low25 Ų2552.3 Ų52.317%0.16928%0.284CS..Hα-helixtrans-94.5-28.7-172.6-59.10000114.7F15 F37 C43 C154F15-C47 HydrophobicContact CB-CB 3.65Å; F15-C47 WeakPolarHBondContact CB-SG 3.4Å; F15-C47 HydrophobicContact CD1-CB 3.85Å; F15-C47 HydrophobicContact CD2-CB 3.61Å; F15-C47 HydrophobicContact CE1-CB 4.4Å; F15-C47 HydrophobicContact CE2-CB 4.21Å; F15-C47 HydrophobicContact CG-CB 3.41Å; F15-C47 VanDerWaalsContact CG-CB 3.41Å; F37-C47 WeakPolarHBondContact CZ-SG 3.4Å; C43-C47 VanDerWaalsContact O-CB 3.3Å; C43-C47 WeakPolarHBondContact O-CB 3.4Å; C43-C47 PolarHBondContact O-N 2.87Å; C47-C154 WeakPolarHBondContact CA-SG 3.34Å; C47-C154 HydrophobicContact CB-CB 3.64Å; C47-C154 WeakPolarHBondContact CB-SG 3.5Å; C47-C154 PolarHBondContact N-SG 2.95Å; C47-C154 WeakPolarHBondContact SG-CB 3.34Å; C47-C154 CovalentContact SG-SG 2.02Å; C47-C154 PolarHBondContact SG-SG 3.48Å
48Q76.3Confident62.2Low45 Ų4554 Ų5421%0.2129%0.291CS..Hα-helixtrans-107.3-6.5178.4-54.1-175.336.500112.4F15 E20 D44 K50F15-Q48 HydrophobicContact CD2-CG 4.15Å; F15-Q48 HydrophobicContact CE2-CG 3.49Å; F15-Q48 VanDerWaalsContact CE2-CG 3.49Å; F15-Q48 HydrophobicContact CZ-CG 4.22Å; E20-Q48 PolarHBondContact O-NE2 3.08Å; D44-Q48 WeakPolarHBondContact O-CA 3.47Å; D44-Q48 VanDerWaalsContact O-CB 3.26Å; D44-Q48 WeakPolarHBondContact O-CB 3.36Å; D44-Q48 PolarHBondContact O-N 3.23Å; D44-Q48 PolarHBondContact OD1-NE2 2.83Å; D44-Q48 PolarHBondContact OD1-OE1 3.29Å; D44-Q48 VanDerWaalsContact OD1-OE1 3.13Å; Q48-K50 HydrophobicContact CB-CD 4.08Å; Q48-K50 HydrophobicContact CB-CG 4.12Å; Q48-K50 PolarHBondContact O-N 3.01Å; Q48-K50 VanDerWaalsContact O-N 3.12Å
49G61.7Low61.5Low55 Ų5552.4 Ų52.457%0.56729%0.285SS*.  trans61.622.7178.100000113D44 L45 P51D44-G49 PolarHBondContact O-N 3.46Å; L45-G49 VanDerWaalsContact O-CA 3.27Å; L45-G49 WeakPolarHBondContact O-CA 3.06Å; L45-G49 PolarHBondContact O-N 3.4Å; G49-P51 WeakPolarHBondContact O-CD 3.49Å
50K52.3Low61Low103 Ų10352.4 Ų52.445%0.44829%0.286SS..  trans-89.3103.3179.6-69.2173.8-176.9165.30108.2L45 Q48 S52L45-K50 WeakPolarHBondContact CD1-O 3.31Å; Q48-K50 HydrophobicContact CB-CD 4.08Å; Q48-K50 HydrophobicContact CB-CG 4.12Å; Q48-K50 PolarHBondContact O-N 3.01Å; Q48-K50 VanDerWaalsContact O-N 3.12Å; K50-S52 PolarHBondContact O-N 3.03Å
51P48Very low60.4Low97 Ų9754.1 Ų54.163%0.6331%0.309SS*.  trans-72.566.4167.732-35.7000109.1L45 G49L45-P51 HydrophobicContact CD1-CB 4.37Å; G49-P51 WeakPolarHBondContact O-CD 3.49Å
52S43.3Very low60.1Low57 Ų5753 Ų5340%0.39930%0.304SS..  trans-75.8142.9166.2-57.50000106.9K50K50-S52 PolarHBondContact O-N 3.03Å
53Y51.1Low59.6Low97 Ų9754 Ų5438%0.3831%0.307SS..  trans89.328.6170.5-37.8-68000119E41 V55E41-Y53 HydrophobicContact CB-CD2 4.41Å; E41-Y53 HydrophobicContact CB-CE2 4.36Å; E41-Y53 HydrophobicContact CG-CD2 3.97Å; E41-Y53 HydrophobicContact CG-CE2 3.72Å; Y53-V55 PolarHBondContact O-N 3.49Å
54L48.1Very low58.7Low42 Ų4255.7 Ų55.722%0.2232%0.319CS..  trans-77.1112.9157-68.1173.3000109.7V95L54-V95 HydrophobicContact CD1-CB 4.19Å; L54-V95 HydrophobicContact CD1-CG1 3.55Å; L54-V95 HydrophobicContact CD1-CG2 3.49Å; L54-V95 VanDerWaalsContact CD1-CG2 3.49Å; L54-V95 HydrophobicContact CD2-CG2 4.47Å
55V52.2Low57.8Low16 Ų1660.6 Ų60.610%0.09734%0.34CS..  trans-98102.8177-161.70000109.8Y53 F58 I70 L75Y53-V55 PolarHBondContact O-N 3.49Å; V55-F58 HydrophobicContact CB-CD2 4.2Å; V55-F58 HydrophobicContact CG1-CD2 3.37Å; V55-F58 HydrophobicContact CG1-CE2 3.53Å; V55-I70 HydrophobicContact CG2-CD1 4.01Å; V55-I70 HydrophobicContact CG2-CG1 3.9Å; V55-L75 HydrophobicContact CG1-CD1 3.61Å
56D57.1Low57.3Low20 Ų2057.8 Ų57.811%0.10733%0.325CS..THydrogen-bonded Turntrans-81.8-20.5-170.9-72.1-9.7000114.9L80 K84D56-L80 HydrophobicContact CB-CD1 4.36Å; D56-L80 VanDerWaalsContact OD2-CD1 3.28Å; D56-L80 WeakPolarHBondContact OD2-CD1 3.05Å; D56-K84 VanDerWaalsContact OD1-CD 3.26Å; D56-K84 WeakPolarHBondContact OD1-CD 3.07Å; D56-K84 WeakPolarHBondContact OD1-CE 2.83Å; D56-K84 IonicContact OD1-NZ 2.88Å; D56-K84 PolarHBondContact OD1-NZ 3.21Å; D56-K84 IonicContact OD2-NZ 3.85Å; D56-K84 PolarHBondContact OD2-NZ 3.38Å
57N54.3Low56.4Low115 Ų11555 Ų5562%0.61531%0.311SS*.THydrogen-bonded Turntrans-913.7-169-74.8-18000114.4
58F53.8Low55.2Low35 Ų3559.8 Ų59.815%0.15433%0.331CS..SBendtrans-97.8143.5174.6-71.1-73.9000111.8V55 E62 K65 A66 L69 L75 N109V55-F58 HydrophobicContact CB-CD2 4.2Å; V55-F58 HydrophobicContact CG1-CD2 3.37Å; V55-F58 HydrophobicContact CG1-CE2 3.53Å; F58-E62 HydrophobicContact CB-CB 4.41Å; F58-E62 HydrophobicContact CD1-CB 3.87Å; F58-K65 HydrophobicContact CE1-CB 4.42Å; F58-A66 HydrophobicContact CB-CB 4.09Å; F58-A66 HydrophobicContact CD1-CB 4.46Å; F58-A66 HydrophobicContact CD2-CB 3.56Å; F58-A66 HydrophobicContact CE2-CB 4.26Å; F58-A66 HydrophobicContact CG-CB 3.73Å; F58-L69 HydrophobicContact CE1-CD1 3.92Å; F58-L69 HydrophobicContact CE2-CD1 3.68Å; F58-L69 HydrophobicContact CZ-CD1 3.09Å; F58-L75 HydrophobicContact CE2-CD1 4.41Å; F58-N109 WeakPolarHBondContact O-CB 3.06Å
59T54.9Low53.8Low47 Ų4761.3 Ų61.329%0.28834%0.34SS..  trans-74.4153.3164.461.60000109.2S61 E62T59-S61 PolarHBondContact O-N 3.26Å; T59-S61 VanDerWaalsContact O-N 3.1Å; T59-S61 PolarHBondContact OG1-OG 3.42Å; T59-E62 PolarHBondContact O-N 2.93Å; T59-E62 VanDerWaalsContact OG1-CG 3.31Å; T59-E62 WeakPolarHBondContact OG1-CG 3.34Å; T59-E62 PolarHBondContact OG1-OE2 3.41Å
60C57.6Low53.2Low37 Ų3760.7 Ų60.725%0.2532%0.323CS..G310 helixtrans-55.4-32179-155.30000113E62 C121C60-E62 PolarHBondContact O-N 3.36Å; C60-C121 HydrophobicContact CB-CB 4.4Å; C60-C121 WeakPolarHBondContact CB-SG 3.14Å; C60-C121 WeakPolarHBondContact SG-CA 3.43Å; C60-C121 WeakPolarHBondContact SG-CB 2.89Å; C60-C121 CovalentContact SG-SG 2.03Å; C60-C121 PolarHBondContact SG-SG 3.46Å
61S59.1Low53.1Low108 Ų10864.9 Ų64.976%0.75534%0.336SS*.G310 helixtrans-67.2-15174.941.10000114.8T59T59-S61 PolarHBondContact O-N 3.26Å; T59-S61 VanDerWaalsContact O-N 3.1Å; T59-S61 PolarHBondContact OG1-OG 3.42Å
62E60.4Low53.1Low56 Ų5663.3 Ų63.326%0.26233%0.331SS..G310 helixtrans-106.622.7-176.4-67.5179.2116.200112.8F58 T59 C60 S64 K65 A66F58-E62 HydrophobicContact CB-CB 4.41Å; F58-E62 HydrophobicContact CD1-CB 3.87Å; T59-E62 PolarHBondContact O-N 2.93Å; T59-E62 VanDerWaalsContact OG1-CG 3.31Å; T59-E62 WeakPolarHBondContact OG1-CG 3.34Å; T59-E62 PolarHBondContact OG1-OE2 3.41Å; C60-E62 PolarHBondContact O-N 3.36Å; E62-S64 VanDerWaalsContact C-N 3.32Å; E62-S64 PolarHBondContact O-N 2.68Å; E62-K65 HydrophobicContact CB-CB 4.49Å; E62-K65 HydrophobicContact CB-CD 4.29Å; E62-K65 HydrophobicContact CG-CD 4.26Å; E62-K65 WeakPolarHBondContact O-CB 3.19Å; E62-K65 PolarHBondContact O-N 3.35Å; E62-K65 IonicContact OE1-NZ 2.82Å; E62-K65 PolarHBondContact OE1-NZ 3.48Å; E62-A66 PolarHBondContact O-N 2.88Å
63R56.2Low53Low24 Ų2467 Ų679%0.09135%0.347CS..Hα-helixtrans-46.9-49.1178.1179.5-179.7170.3126.1-14.4113.7K65 A66 L67 V87 I124R63-K65 VanDerWaalsContact C-N 3.3Å; R63-K65 PolarHBondContact O-N 2.75Å; R63-A66 WeakPolarHBondContact O-CB 3.26Å; R63-A66 PolarHBondContact O-N 3.43Å; R63-L67 HydrophobicContact CG-CD1 4.24Å; R63-L67 PolarHBondContact O-N 2.74Å; R63-V87 HydrophobicContact CG-CG1 3.94Å; R63-I124 VanDerWaalsContact NH2-CD1 3.34Å
64S56Low52.7Low37 Ų3769.4 Ų69.426%0.25937%0.366SS..Hα-helixtrans-66.3-32.6-178-26.20000111.7E62 Q68 D139E62-S64 VanDerWaalsContact C-N 3.32Å; E62-S64 PolarHBondContact O-N 2.68Å; S64-Q68 WeakPolarHBondContact O-CG 3.11Å; S64-Q68 PolarHBondContact O-N 3.07Å; S64-D139 PolarHBondContact OG-OD1 2.97Å; S64-D139 PolarHBondContact OG-OD2 3.26Å
65K58.3Low52.5Low111 Ų11171.9 Ų71.948%0.48338%0.379SS..Hα-helixtrans-70.3-40.9173.1-60.6-177.8-168.91690111.7F58 E62 R63 Q68 L69F58-K65 HydrophobicContact CE1-CB 4.42Å; E62-K65 HydrophobicContact CB-CB 4.49Å; E62-K65 HydrophobicContact CB-CD 4.29Å; E62-K65 HydrophobicContact CG-CD 4.26Å; E62-K65 WeakPolarHBondContact O-CB 3.19Å; E62-K65 PolarHBondContact O-N 3.35Å; E62-K65 IonicContact OE1-NZ 2.82Å; E62-K65 PolarHBondContact OE1-NZ 3.48Å; R63-K65 VanDerWaalsContact C-N 3.3Å; R63-K65 PolarHBondContact O-N 2.75Å; K65-Q68 PolarHBondContact O-N 2.85Å; K65-L69 WeakPolarHBondContact O-CG 3.21Å; K65-L69 PolarHBondContact O-N 3.04Å
66A55.1Low51.6Low0 Ų080.2 Ų80.20%041%0.414CS..Hα-helixtrans-61-45.8175.100000110.9F58 E62 R63 Q68 L69 I70 V87F58-A66 HydrophobicContact CB-CB 4.09Å; F58-A66 HydrophobicContact CD1-CB 4.46Å; F58-A66 HydrophobicContact CD2-CB 3.56Å; F58-A66 HydrophobicContact CE2-CB 4.26Å; F58-A66 HydrophobicContact CG-CB 3.73Å; E62-A66 PolarHBondContact O-N 2.88Å; R63-A66 WeakPolarHBondContact O-CB 3.26Å; R63-A66 PolarHBondContact O-N 3.43Å; A66-Q68 PolarHBondContact O-N 3.15Å; A66-L69 PolarHBondContact O-N 3.19Å; A66-I70 VanDerWaalsContact O-CG1 3.28Å; A66-I70 WeakPolarHBondContact O-CG1 3.27Å; A66-I70 PolarHBondContact O-N 2.89Å; A66-V87 HydrophobicContact CB-CG1 4.04Å; A66-V87 HydrophobicContact CB-CG2 4.36Å
67L51.8Low50.4Low29 Ų2984.5 Ų84.515%0.15244%0.441CS..Hα-helixtrans-58.9-43.1174-74.9166.1000112.5R63 L69 I70 R71 V87R63-L67 HydrophobicContact CG-CD1 4.24Å; R63-L67 PolarHBondContact O-N 2.74Å; L67-L69 VanDerWaalsContact C-N 3.34Å; L67-L69 PolarHBondContact O-N 3.27Å; L67-I70 PolarHBondContact O-N 3.34Å; L67-R71 PolarHBondContact O-N 3.38Å; L67-V87 HydrophobicContact CD1-CG1 4.38Å; L67-V87 HydrophobicContact CD2-CG1 3.89Å; L67-V87 HydrophobicContact CG-CG1 3.63Å
68Q50.5Low49.3Very low124 Ų12485.2 Ų85.258%0.57944%0.444SS*.Hα-helixtrans-62.7-39.7176-73.9169.831.100112.3S64 K65 A66 R71 A72S64-Q68 WeakPolarHBondContact O-CG 3.11Å; S64-Q68 PolarHBondContact O-N 3.07Å; K65-Q68 PolarHBondContact O-N 2.85Å; A66-Q68 PolarHBondContact O-N 3.15Å; Q68-R71 PolarHBondContact O-N 2.74Å; Q68-A72 PolarHBondContact O-N 3.38Å
69L48.8Very low48.2Very low77 Ų7785.5 Ų85.540%0.40345%0.453SS..Hα-helixtrans-72.9-33.6178.4-74166.4000113F58 K65 A66 L67 R71 A72 L75F58-L69 HydrophobicContact CE1-CD1 3.92Å; F58-L69 HydrophobicContact CE2-CD1 3.68Å; F58-L69 HydrophobicContact CZ-CD1 3.09Å; K65-L69 WeakPolarHBondContact O-CG 3.21Å; K65-L69 PolarHBondContact O-N 3.04Å; A66-L69 PolarHBondContact O-N 3.19Å; L67-L69 VanDerWaalsContact C-N 3.34Å; L67-L69 PolarHBondContact O-N 3.27Å; L69-R71 VanDerWaalsContact C-N 3.26Å; L69-R71 PolarHBondContact O-N 3.26Å; L69-A72 PolarHBondContact O-N 3.41Å; L69-L75 HydrophobicContact CB-CD1 4.5Å
70I48.7Very low47.3Very low42 Ų4284.8 Ų84.822%0.21545%0.447CS..Hα-helixtrans-57.9-43.2171.7-69.5164.3000109.9V55 A66 L67 A72V55-I70 HydrophobicContact CG2-CD1 4.01Å; V55-I70 HydrophobicContact CG2-CG1 3.9Å; A66-I70 VanDerWaalsContact O-CG1 3.28Å; A66-I70 WeakPolarHBondContact O-CG1 3.27Å; A66-I70 PolarHBondContact O-N 2.89Å; L67-I70 PolarHBondContact O-N 3.34Å; I70-A72 PolarHBondContact O-N 2.82Å
71R50.7Low46.4Very low192 Ų19288.2 Ų88.273%0.72546%0.46SS*.THydrogen-bonded Turntrans-64.6-18.8174.6-66.8177.6178.6168.60.2113.7L67 Q68 L69L67-R71 PolarHBondContact O-N 3.38Å; Q68-R71 PolarHBondContact O-N 2.74Å; L69-R71 VanDerWaalsContact C-N 3.26Å; L69-R71 PolarHBondContact O-N 3.26Å
72A47.5Very low45.9Very low63 Ų6384.7 Ų84.752%0.52143%0.432SS..THydrogen-bonded Turntrans-98.20.5-170.200000115.5Q68 L69 I70Q68-A72 PolarHBondContact O-N 3.38Å; L69-A72 PolarHBondContact O-N 3.41Å; I70-A72 PolarHBondContact O-N 2.82Å
73N40.5Very low45.3Very low136 Ų13684.1 Ų84.173%0.72743%0.429SS*.  trans72.4146.6-176.3-63-79.1000116.6
74N45.5Very low45.3Very low146 Ų14683 Ų8378%0.78143%0.425SS*.  trans79.957.3164.1-66.5-23.3000120.2
75L42.9Very low45Very low95 Ų9581.5 Ų81.550%0.49741%0.414SS..  trans-114.9107.3155-70.8168.3000110.6V55 F58 L69V55-L75 HydrophobicContact CG1-CD1 3.61Å; F58-L75 HydrophobicContact CE2-CD1 4.41Å; L69-L75 HydrophobicContact CB-CD1 4.5Å
76K33.5Very low44.9Very low190 Ų19076.8 Ų76.883%0.82640%0.395SS*.  trans-111.8105.5169.6-71.4-176177.7-176.40108.3
77T31.5Very low44.6Very low111 Ų11177.5 Ų77.568%0.68140%0.399SS*.  trans-158.1158.3163.4-31.90000112.5
78L31.2Very low44.3Very low129 Ų12977 Ų7768%0.67540%0.399SS*.  trans-75152.3-152.6-65.2150.9000116.9
79A30.9Very low44.3Very low42 Ų4273 Ų7335%0.34738%0.381SS..  trans-64.2138.3-18000000114V95 S96 S98A79-V95 HydrophobicContact CB-CG1 3.77Å; A79-S96 CarbonylContact C-O 3.53Å; A79-S96 WeakPolarHBondContact CB-O 3.26Å; A79-S98 PolarHBondContact O-N 3.21Å
80L36Very low44.5Very low31 Ų3169.3 Ų69.316%0.16236%0.361CS..  trans-120.9147.2-179.3-53.6166.4000110.2D56 N82 K84 V95D56-L80 HydrophobicContact CB-CD1 4.36Å; D56-L80 VanDerWaalsContact OD2-CD1 3.28Å; D56-L80 WeakPolarHBondContact OD2-CD1 3.05Å; L80-N82 VanDerWaalsContact C-N 3.34Å; L80-N82 PolarHBondContact O-N 3.03Å; L80-K84 VanDerWaalsContact CB-CE 3.45Å; L80-K84 VanDerWaalsContact CG-NZ 3.31Å; L80-V95 CarbonylContact O-C 3.33Å; L80-V95 VanDerWaalsContact O-C 3.24Å; L80-V95 WeakPolarHBondContact O-CB 3.42Å; L80-V95 WeakPolarHBondContact O-CG1 3.14Å
81E39.2Very low44.8Very low110 Ų11069.5 Ų69.551%0.51437%0.365SS..SBendtrans-78.264.1178-101.6142.3-144.700113.3V95 A97E81-V95 VanDerWaalsContact CA-O 3.27Å; E81-V95 WeakPolarHBondContact CA-O 3.45Å; E81-A97 HydrophobicContact CB-CB 3.45Å; E81-A97 VanDerWaalsContact CB-CB 3.45Å; E81-A97 HydrophobicContact CG-CB 3.39Å; E81-A97 VanDerWaalsContact N-CB 3.35Å; E81-A97 WeakPolarHBondContact OE1-CA 3.34Å; E81-A97 WeakPolarHBondContact OE1-CB 3.27Å; E81-A97 PolarHBondContact OE1-N 2Å; E81-A97 WeakPolarHBondContact OE2-CB 3.2Å
82N48.8Very low45.1Very low33 Ų3360.8 Ų60.818%0.17633%0.333CS..SBendtrans-152.9164.4172.6-78.2-70.7000110.1L80 K84 N110 F111 A112L80-N82 VanDerWaalsContact C-N 3.34Å; L80-N82 PolarHBondContact O-N 3.03Å; N82-K84 PolarHBondContact O-N 3.41Å; N82-N110 HydrophobicContact CB-CB 4.42Å; N82-N110 WeakPolarHBondContact CB-OD1 3.21Å; N82-N110 PolarHBondContact ND2-ND2 3.01Å; N82-N110 PolarHBondContact ND2-OD1 3.42Å; N82-F111 WeakPolarHBondContact CB-O 3.24Å; N82-F111 PolarHBondContact OD1-O 2.84Å; N82-F111 VanDerWaalsContact OD1-O 3.08Å; N82-A112 WeakPolarHBondContact OD1-CA 3.45Å
83F47.9Very low45.5Very low44 Ų4459.7 Ų59.719%0.19332%0.32CS..EExtended strand (participates in β ladder)trans-69.7127.6169.3-63.2-87.1000108.4T93 Y94 F111 T113 I114 C117F83-T93 VanDerWaalsContact CA-O 3.3Å; F83-T93 WeakPolarHBondContact CA-O 3.21Å; F83-Y94 HydrophobicContact CE1-CD2 4.24Å; F83-Y94 HydrophobicContact CZ-CD2 4.15Å; F83-F111 PolarHBondContact N-O 2.98Å; F83-F111 WeakPolarHBondContact O-CD2 3.45Å; F83-F111 PolarHBondContact O-N 3.34Å; F83-T113 VanDerWaalsContact CD2-CA 3.46Å; F83-I114 HydrophobicContact CD1-CB 3.54Å; F83-I114 HydrophobicContact CD1-CD1 4.2Å; F83-I114 HydrophobicContact CD1-CG1 3.86Å; F83-I114 HydrophobicContact CD2-CB 4.21Å; F83-I114 HydrophobicContact CE1-CB 3.55Å; F83-I114 HydrophobicContact CE1-CD1 4.12Å; F83-I114 HydrophobicContact CE1-CG1 4.11Å; F83-I114 HydrophobicContact CE2-CB 4.19Å; F83-I114 HydrophobicContact CG-CB 3.87Å; F83-I114 HydrophobicContact CG-CG1 4.45Å; F83-I114 HydrophobicContact CZ-CB 3.87Å; F83-C117 HydrophobicContact CB-CB 3.77Å
84K56.8Low45.7Very low0 Ų060.4 Ų60.40%031%0.313CS..EExtended strand (participates in β ladder)trans-123.1139.7176.3-51.1-168.7-175.8166.40108.6D56 L80 N82 S86 C92 T93 V95 N109D56-K84 VanDerWaalsContact OD1-CD 3.26Å; D56-K84 WeakPolarHBondContact OD1-CD 3.07Å; D56-K84 WeakPolarHBondContact OD1-CE 2.83Å; D56-K84 IonicContact OD1-NZ 2.88Å; D56-K84 PolarHBondContact OD1-NZ 3.21Å; D56-K84 IonicContact OD2-NZ 3.85Å; D56-K84 PolarHBondContact OD2-NZ 3.38Å; L80-K84 VanDerWaalsContact CB-CE 3.45Å; L80-K84 VanDerWaalsContact CG-NZ 3.31Å; N82-K84 PolarHBondContact O-N 3.41Å; K84-S86 PolarHBondContact O-N 3.17Å; K84-S86 VanDerWaalsContact O-N 3.08Å; K84-C92 CarbonylContact O-C 3.52Å; K84-C92 VanDerWaalsContact O-CA 3.3Å; K84-C92 WeakPolarHBondContact O-CA 3.15Å; K84-T93 PolarHBondContact N-O 3.41Å; K84-T93 PolarHBondContact O-N 3.2Å; K84-V95 HydrophobicContact CB-CG2 4.41Å; K84-V95 HydrophobicContact CD-CG2 4.15Å; K84-V95 HydrophobicContact CG-CG2 4.08Å; K84-N109 WeakPolarHBondContact CD-O 3.2Å; K84-N109 WeakPolarHBondContact CG-O 3.49Å
85L49.8Very low45.9Very low6 Ų654 Ų543%0.03128%0.28CS..EExtended strand (participates in β ladder)trans-67.6110.5165.4-178.674.6000107V87 L90 N109 C121L85-V87 PolarHBondContact O-N 3.46Å; L85-L90 WeakPolarHBondContact CD1-O 3.18Å; L85-N109 PolarHBondContact N-OD1 3.22Å; L85-N109 PolarHBondContact O-ND2 2.86Å; L85-C121 HydrophobicContact CB-CB 3.92Å; L85-C121 HydrophobicContact CD1-CB 4.25Å; L85-C121 HydrophobicContact CD2-CB 3.96Å; L85-C121 HydrophobicContact CG-CB 4.25Å
86S54.9Low45.8Very low13 Ų1353.2 Ų53.29%0.09128%0.282CS..  trans-65.9104.8164.31790000106.9K84 S88 I89 L90 T91K84-S86 PolarHBondContact O-N 3.17Å; K84-S86 VanDerWaalsContact O-N 3.08Å; S86-S88 PolarHBondContact O-N 3.47Å; S86-I89 VanDerWaalsContact CB-CG1 3.47Å; S86-I89 PolarHBondContact O-N 2.78Å; S86-I89 WeakPolarHBondContact OG-CG1 3.41Å; S86-I89 PolarHBondContact OG-N 3.28Å; S86-L90 WeakPolarHBondContact O-CA 3Å; S86-L90 PolarHBondContact O-N 2.99Å; S86-T91 PolarHBondContact N-O 3.36Å
87V50.2Low46.1Very low14 Ų1445 Ų459%0.08525%0.249CC..THydrogen-bonded Turntrans-62.6-22.3177.5173.70000111R63 A66 L67 L85 L90R63-V87 HydrophobicContact CG-CG1 3.94Å; A66-V87 HydrophobicContact CB-CG1 4.04Å; A66-V87 HydrophobicContact CB-CG2 4.36Å; L67-V87 HydrophobicContact CD1-CG1 4.38Å; L67-V87 HydrophobicContact CD2-CG1 3.89Å; L67-V87 HydrophobicContact CG-CG1 3.63Å; L85-V87 PolarHBondContact O-N 3.46Å; V87-L90 WeakPolarHBondContact O-CD2 3.48Å
88S45.7Very low46.2Very low20 Ų2043.8 Ų43.814%0.1425%0.245CC..THydrogen-bonded Turntrans-72.9-62.8173-49.30000110S86 L90 V132S86-S88 PolarHBondContact O-N 3.47Å; S88-L90 VanDerWaalsContact C-N 3.32Å; S88-L90 PolarHBondContact O-N 2.76Å; S88-V132 WeakPolarHBondContact O-CB 3.21Å; S88-V132 WeakPolarHBondContact O-CG1 2.98Å; S88-V132 WeakPolarHBondContact O-CG2 3.42Å
89I48.8Very low46.4Very low39 Ų3944.2 Ų44.220%0.225%0.247CC..THydrogen-bonded Turntrans-89.54.9-175.259.2166000114.7S86 T91 T93 V132S86-I89 VanDerWaalsContact CB-CG1 3.47Å; S86-I89 PolarHBondContact O-N 2.78Å; S86-I89 WeakPolarHBondContact OG-CG1 3.41Å; S86-I89 PolarHBondContact OG-N 3.28Å; I89-T91 WeakPolarHBondContact CD1-OG1 3.39Å; I89-T91 VanDerWaalsContact CG1-OG1 3.26Å; I89-T91 WeakPolarHBondContact CG1-OG1 3.07Å; I89-T91 WeakPolarHBondContact O-CG2 3.16Å; I89-T91 PolarHBondContact O-N 3.24Å; I89-T91 VanDerWaalsContact O-N 3.15Å; I89-T93 HydrophobicContact CD1-CG2 3.87Å; I89-V132 HydrophobicContact CG2-CG2 4.09Å
90L53.5Low46.8Very low0 Ų045.8 Ų45.80%026%0.26CS..  trans60.117.9177.9-37.9-178.1000115.3L85 S86 V87 S88 E123 I124 P133 M135L85-L90 WeakPolarHBondContact CD1-O 3.18Å; S86-L90 WeakPolarHBondContact O-CA 3Å; S86-L90 PolarHBondContact O-N 2.99Å; V87-L90 WeakPolarHBondContact O-CD2 3.48Å; S88-L90 VanDerWaalsContact C-N 3.32Å; S88-L90 PolarHBondContact O-N 2.76Å; L90-E123 WeakPolarHBondContact O-CA 3.39Å; L90-E123 WeakPolarHBondContact O-CB 3.45Å; L90-I124 HydrophobicContact CD1-CB 4.05Å; L90-I124 HydrophobicContact CD1-CG2 4.29Å; L90-P133 VanDerWaalsContact CD1-CD 3.49Å; L90-P133 HydrophobicContact CD1-CG 3.2Å; L90-P133 HydrophobicContact CG-CG 4.16Å; L90-M135 HydrophobicContact CD1-CE 3.52Å; L90-M135 HydrophobicContact CD1-SD 4.35Å; L90-M135 HydrophobicContact CD2-CE 4.3Å
91T55.4Low46.7Very low46 Ų4648.7 Ų48.728%0.28228%0.283SS..SBendtrans-116.6146.6-177.6570000111.5S86 I89 T93S86-T91 PolarHBondContact N-O 3.36Å; I89-T91 WeakPolarHBondContact CD1-OG1 3.39Å; I89-T91 VanDerWaalsContact CG1-OG1 3.26Å; I89-T91 WeakPolarHBondContact CG1-OG1 3.07Å; I89-T91 WeakPolarHBondContact O-CG2 3.16Å; I89-T91 PolarHBondContact O-N 3.24Å; I89-T91 VanDerWaalsContact O-N 3.15Å; T91-T93 PolarHBondContact O-N 3.14Å
92C56Low46.3Very low8 Ų850.3 Ų50.35%0.05430%0.301CS..EExtended strand (participates in β ladder)trans-74.7107.2169.2-770000109K84 I114 C117 R118 E123K84-C92 CarbonylContact O-C 3.52Å; K84-C92 VanDerWaalsContact O-CA 3.3Å; K84-C92 WeakPolarHBondContact O-CA 3.15Å; C92-I114 HydrophobicContact CB-CG1 4.26Å; C92-C117 HydrophobicContact CB-CB 3.79Å; C92-C117 WeakPolarHBondContact CB-SG 3.39Å; C92-C117 WeakPolarHBondContact SG-CB 3.45Å; C92-C117 CovalentContact SG-SG 2.04Å; C92-C117 PolarHBondContact SG-SG 3.06Å; C92-R118 HydrophobicContact CB-CG 4.16Å; C92-E123 VanDerWaalsContact CB-OE1 3.31Å; C92-E123 WeakPolarHBondContact CB-OE1 3.28Å; C92-E123 PolarHBondContact N-OE1 2.71Å
93T56.9Low45.6Very low41 Ų4151.6 Ų51.625%0.25232%0.322SS..EExtended strand (participates in β ladder)trans-104.2149.8178.957.70000111.7F83 K84 I89 T91F83-T93 VanDerWaalsContact CA-O 3.3Å; F83-T93 WeakPolarHBondContact CA-O 3.21Å; K84-T93 PolarHBondContact N-O 3.41Å; K84-T93 PolarHBondContact O-N 3.2Å; I89-T93 HydrophobicContact CD1-CG2 3.87Å; T91-T93 PolarHBondContact O-N 3.14Å
94Y44.7Very low45Very low151 Ų15155.1 Ų55.159%0.59236%0.359SS*.EExtended strand (participates in β ladder)trans-74.8133.7168.3178.6-97.1000109.3F83F83-Y94 HydrophobicContact CE1-CD2 4.24Å; F83-Y94 HydrophobicContact CZ-CD2 4.15Å
95V48.9Very low44.1Very low12 Ų1258.2 Ų58.27%0.07339%0.39CS..  trans-125.9138177.7-171.60000107.2L54 A79 L80 E81 K84L54-V95 HydrophobicContact CD1-CB 4.19Å; L54-V95 HydrophobicContact CD1-CG1 3.55Å; L54-V95 HydrophobicContact CD1-CG2 3.49Å; L54-V95 VanDerWaalsContact CD1-CG2 3.49Å; L54-V95 HydrophobicContact CD2-CG2 4.47Å; A79-V95 HydrophobicContact CB-CG1 3.77Å; L80-V95 CarbonylContact O-C 3.33Å; L80-V95 VanDerWaalsContact O-C 3.24Å; L80-V95 WeakPolarHBondContact O-CB 3.42Å; L80-V95 WeakPolarHBondContact O-CG1 3.14Å; E81-V95 VanDerWaalsContact CA-O 3.27Å; E81-V95 WeakPolarHBondContact CA-O 3.45Å; K84-V95 HydrophobicContact CB-CG2 4.41Å; K84-V95 HydrophobicContact CD-CG2 4.15Å; K84-V95 HydrophobicContact CG-CG2 4.08Å
96S40.7Very low43.9Very low78 Ų7862 Ų6255%0.54543%0.432SS..  trans-85.7145178.949.90000111.2A79A79-S96 CarbonylContact C-O 3.53Å; A79-S96 WeakPolarHBondContact CB-O 3.26Å
97A40.9Very low43.7Very low17 Ų1769.4 Ų69.414%0.1446%0.462CS..  trans-89.9148.9-176.900000111.1E81E81-A97 HydrophobicContact CB-CB 3.45Å; E81-A97 VanDerWaalsContact CB-CB 3.45Å; E81-A97 HydrophobicContact CG-CB 3.39Å; E81-A97 VanDerWaalsContact N-CB 3.35Å; E81-A97 WeakPolarHBondContact OE1-CA 3.34Å; E81-A97 WeakPolarHBondContact OE1-CB 3.27Å; E81-A97 PolarHBondContact OE1-N 2Å; E81-A97 WeakPolarHBondContact OE2-CB 3.2Å
98S33.2Very low44.1Very low86 Ų8675.8 Ų75.860%0.60149%0.485SS*.SBendtrans-135.9113.2132.1-48.20000106.9A79A79-S98 PolarHBondContact O-N 3.21Å
99I36.3Very low44.7Very low137 Ų13775.3 Ų75.370%0.70348%0.48SS*.  trans90.279166-41.4148.6000115.5
100A38.3Very low45.3Very low76 Ų7676.2 Ų76.263%0.62849%0.485SS*.  trans-102.792.9160.500000110.2
101S33.1Very low46Very low92 Ų9277.3 Ų77.364%0.64349%0.49SS*.  trans-93111.2169.6-61.20000110.6
102T31.9Very low46.6Very low144 Ų14478.4 Ų78.488%0.88350%0.504SS*.  trans50.1104.2137.7-18.50000118.5
103G34.8Very low46.9Very low60 Ų6081.3 Ų81.362%0.61952%0.522SS*.  trans177.989.1166.100000113.4G105G103-G105 PolarHBondContact O-N 3.27Å; G103-G105 VanDerWaalsContact O-N 3.17Å
104A35.3Very low47.3Very low118 Ų11882.2 Ų82.298%0.97552%0.524SS*.  trans-65.9105.2171.500000110.2
105G37.6Very low48.3Very low64 Ų6480.7 Ų80.766%0.6652%0.522SS*.SBendtrans162.864.6-177.100000110.6G103 K107G103-G105 PolarHBondContact O-N 3.27Å; G103-G105 VanDerWaalsContact O-N 3.17Å; G105-K107 PolarHBondContact O-N 3.27Å; G105-K107 VanDerWaalsContact O-N 3.07Å
106G45Very low49.2Very low87 Ų8784.2 Ų84.290%0.89754%0.538SS*.  trans-63.197.7-160.800000116.6
107K50.9Low50.6Low168 Ų16880.5 Ų80.573%0.7351%0.512SS*.  trans-121.910.8176.5-72.4-163.5174-1620116.5G105G105-K107 PolarHBondContact O-N 3.27Å; G105-K107 VanDerWaalsContact O-N 3.07Å
108R58.6Low52Low148 Ų14885.3 Ų85.356%0.55853%0.527SS*.SBendtrans-124.1144.7-171.4-66.2178.3-73.9-176.5-0.3110.7N110R108-N110 PolarHBondContact O-N 3.39Å
109N57.6Low53.8Low10 Ų1087.7 Ų87.75%0.05353%0.529CS..SBendtrans-57.573.3175.8-178.725.9000111.1F58 K84 L85F58-N109 WeakPolarHBondContact O-CB 3.06Å; K84-N109 WeakPolarHBondContact CD-O 3.2Å; K84-N109 WeakPolarHBondContact CG-O 3.49Å; L85-N109 PolarHBondContact N-OD1 3.22Å; L85-N109 PolarHBondContact O-ND2 2.86Å
110N62.8Low55.4Low57 Ų5790 Ų9031%0.30553%0.528SS..  trans-158.897-164.9-178.384.1000109.5N82 R108N82-N110 HydrophobicContact CB-CB 4.42Å; N82-N110 WeakPolarHBondContact CB-OD1 3.21Å; N82-N110 PolarHBondContact ND2-ND2 3.01Å; N82-N110 PolarHBondContact ND2-OD1 3.42Å; R108-N110 PolarHBondContact O-N 3.39Å
111F67.4Low56.7Low23 Ų2386.4 Ų86.410%0.10150%0.499CS..BIsolated β-bridgetrans-116.3141.7-172.8-54.7-83.7000112.8N82 F83 T113 E116 C117 R120N82-F111 WeakPolarHBondContact CB-O 3.24Å; N82-F111 PolarHBondContact OD1-O 2.84Å; N82-F111 VanDerWaalsContact OD1-O 3.08Å; F83-F111 PolarHBondContact N-O 2.98Å; F83-F111 WeakPolarHBondContact O-CD2 3.45Å; F83-F111 PolarHBondContact O-N 3.34Å; F111-T113 VanDerWaalsContact C-N 3.26Å; F111-T113 PolarHBondContact O-N 3.46Å; F111-E116 HydrophobicContact CB-CB 4.29Å; F111-E116 HydrophobicContact CB-CG 4.34Å; F111-E116 HydrophobicContact CD1-CG 3.94Å; F111-C117 HydrophobicContact CB-CB 3.8Å; F111-C117 VanDerWaalsContact CD2-CA 3.48Å; F111-C117 HydrophobicContact CD2-CB 3.5Å; F111-C117 VanDerWaalsContact CD2-CB 3.5Å; F111-C117 VanDerWaalsContact CD2-SG 3.54Å; F111-C117 HydrophobicContact CE2-CB 4.26Å; F111-C117 VanDerWaalsContact CG-CA 3.47Å; F111-C117 HydrophobicContact CG-CB 3.78Å; F111-R120 HydrophobicContact CD1-CB 4.42Å; F111-R120 HydrophobicContact CE1-CB 3.51Å; F111-R120 HydrophobicContact CE1-CG 3.78Å; F111-R120 HydrophobicContact CZ-CB 3.76Å; F111-R120 HydrophobicContact CZ-CG 3.99Å
112A67.7Low58.3Low70 Ų7086.5 Ų86.558%0.57950%0.497SS*.SBendtrans-67.7-27.8-174.900000112.7N82 E116N82-A112 WeakPolarHBondContact OD1-CA 3.45Å; A112-E116 PolarHBondContact N-OE2 2.91Å; A112-E116 VanDerWaalsContact N-OE2 3.09Å
113T62.1Low59.8Low69 Ų6982.3 Ų82.342%0.42347%0.467SS..SBendtrans-134.9155.9178.569.70000111.9F83 F111 H115 E116 C117F83-T113 VanDerWaalsContact CD2-CA 3.46Å; F111-T113 VanDerWaalsContact C-N 3.26Å; F111-T113 PolarHBondContact O-N 3.46Å; T113-H115 PolarHBondContact O-N 3.36Å; T113-E116 PolarHBondContact O-N 3.12Å; T113-E116 WeakPolarHBondContact OG1-CB 3.07Å; T113-E116 PolarHBondContact OG1-N 3.18Å; T113-E116 VanDerWaalsContact OG1-N 3.12Å; T113-C117 PolarHBondContact O-N 3.13Å
114I65.5Low61Low59 Ų5981.7 Ų81.730%0.30345%0.449SS..Hα-helixtrans-61.3-32.6175.3-166.5166.2000111.4F83 C92 C117 R118F83-I114 HydrophobicContact CD1-CB 3.54Å; F83-I114 HydrophobicContact CD1-CD1 4.2Å; F83-I114 HydrophobicContact CD1-CG1 3.86Å; F83-I114 HydrophobicContact CD2-CB 4.21Å; F83-I114 HydrophobicContact CE1-CB 3.55Å; F83-I114 HydrophobicContact CE1-CD1 4.12Å; F83-I114 HydrophobicContact CE1-CG1 4.11Å; F83-I114 HydrophobicContact CE2-CB 4.19Å; F83-I114 HydrophobicContact CG-CB 3.87Å; F83-I114 HydrophobicContact CG-CG1 4.45Å; F83-I114 HydrophobicContact CZ-CB 3.87Å; C92-I114 HydrophobicContact CB-CG1 4.26Å; I114-C117 PolarHBondContact O-N 2.88Å; I114-R118 HydrophobicContact CG1-CG 4.4Å; I114-R118 WeakPolarHBondContact O-CB 3.11Å; I114-R118 VanDerWaalsContact O-CG 3.28Å; I114-R118 WeakPolarHBondContact O-CG 3.27Å; I114-R118 PolarHBondContact O-N 2.88Å
115H66.2Low62.5Low119 Ų11981.2 Ų81.255%0.55144%0.436SS*.Hα-helixtrans-66.6-46.8178.5-17170.7000111.2T113 C117 R118 Q119T113-H115 PolarHBondContact O-N 3.36Å; H115-C117 VanDerWaalsContact C-N 3.33Å; H115-C117 PolarHBondContact O-N 3.27Å; H115-R118 PolarHBondContact O-N 3.29Å; H115-Q119 PolarHBondContact NE2-NE2 3.31Å; H115-Q119 WeakPolarHBondContact O-CB 3.49Å; H115-Q119 WeakPolarHBondContact O-CG 3.17Å; H115-Q119 PolarHBondContact O-N 3.26Å
116E67.6Low63.5Low87 Ų8780.1 Ų80.141%0.40742%0.415SS..Hα-helixtrans-61.9-42.3176.1-171.3-172.2-177.300111.4F111 A112 T113 Q119 R120F111-E116 HydrophobicContact CB-CB 4.29Å; F111-E116 HydrophobicContact CB-CG 4.34Å; F111-E116 HydrophobicContact CD1-CG 3.94Å; A112-E116 PolarHBondContact N-OE2 2.91Å; A112-E116 VanDerWaalsContact N-OE2 3.09Å; T113-E116 PolarHBondContact O-N 3.12Å; T113-E116 WeakPolarHBondContact OG1-CB 3.07Å; T113-E116 PolarHBondContact OG1-N 3.18Å; T113-E116 VanDerWaalsContact OG1-N 3.12Å; E116-Q119 PolarHBondContact O-N 3.27Å; E116-R120 PolarHBondContact O-N 2.87Å
117C70.3Confident64.3Low0 Ų078.6 Ų78.60%039%0.389CS..Hα-helixtrans-56.8-54.3173.4-175.30000110.9F83 C92 F111 T113 I114 H115 Q119 R120 C121F83-C117 HydrophobicContact CB-CB 3.77Å; C92-C117 HydrophobicContact CB-CB 3.79Å; C92-C117 WeakPolarHBondContact CB-SG 3.39Å; C92-C117 WeakPolarHBondContact SG-CB 3.45Å; C92-C117 CovalentContact SG-SG 2.04Å; C92-C117 PolarHBondContact SG-SG 3.06Å; F111-C117 HydrophobicContact CB-CB 3.8Å; F111-C117 VanDerWaalsContact CD2-CA 3.48Å; F111-C117 HydrophobicContact CD2-CB 3.5Å; F111-C117 VanDerWaalsContact CD2-CB 3.5Å; F111-C117 VanDerWaalsContact CD2-SG 3.54Å; F111-C117 HydrophobicContact CE2-CB 4.26Å; F111-C117 VanDerWaalsContact CG-CA 3.47Å; F111-C117 HydrophobicContact CG-CB 3.78Å; T113-C117 PolarHBondContact O-N 3.13Å; I114-C117 PolarHBondContact O-N 2.88Å; H115-C117 VanDerWaalsContact C-N 3.33Å; H115-C117 PolarHBondContact O-N 3.27Å; C117-Q119 VanDerWaalsContact C-N 3.32Å; C117-Q119 PolarHBondContact O-N 2.92Å; C117-R120 PolarHBondContact O-N 2.81Å; C117-C121 WeakPolarHBondContact O-CA 3.31Å; C117-C121 VanDerWaalsContact O-CB 3.23Å; C117-C121 WeakPolarHBondContact O-CB 3.23Å; C117-C121 PolarHBondContact O-N 3.3Å
118R69.9Low64.4Low118 Ų11871.4 Ų71.445%0.44536%0.36SS..Hα-helixtrans-63.9-34-178.1-74174.7170.8171.9-6113.7C92 I114 H115 C121 E123C92-R118 HydrophobicContact CB-CG 4.16Å; I114-R118 HydrophobicContact CG1-CG 4.4Å; I114-R118 WeakPolarHBondContact O-CB 3.11Å; I114-R118 VanDerWaalsContact O-CG 3.28Å; I114-R118 WeakPolarHBondContact O-CG 3.27Å; I114-R118 PolarHBondContact O-N 2.88Å; H115-R118 PolarHBondContact O-N 3.29Å; R118-C121 CarbonylContact O-C 3.54Å; R118-E123 HydrophobicContact CG-CG 4.19Å; R118-E123 WeakPolarHBondContact CG-OE1 3.47Å; R118-E123 IonicContact CZ-OE1 3.09Å; R118-E123 IonicContact CZ-OE2 3.81Å; R118-E123 IonicContact NE-OE1 2.83Å; R118-E123 PolarHBondContact NE-OE1 3.16Å; R118-E123 IonicContact NE-OE2 3.46Å; R118-E123 PolarHBondContact NE-OE2 3.27Å; R118-E123 IonicContact NH2-OE1 3.96Å; R118-E123 PolarHBondContact NH2-OE1 2.8Å; R118-E123 IonicContact NH2-OE2 3.91Å; R118-E123 PolarHBondContact NH2-OE2 2.75Å
119Q71.1Confident63.9Low136 Ų13669.7 Ų69.764%0.63636%0.362SS*.Hα-helixtrans-67.4-39.7175.5-79.6-175-28.300111.9H115 E116 C117H115-Q119 PolarHBondContact NE2-NE2 3.31Å; H115-Q119 WeakPolarHBondContact O-CB 3.49Å; H115-Q119 WeakPolarHBondContact O-CG 3.17Å; H115-Q119 PolarHBondContact O-N 3.26Å; E116-Q119 PolarHBondContact O-N 3.27Å; C117-Q119 VanDerWaalsContact C-N 3.32Å; C117-Q119 PolarHBondContact O-N 2.92Å
120R69Low63.5Low186 Ų18670.8 Ų70.870%0.70237%0.366SS*.Hα-helixtrans-86.2-27.1-179.4-158.670.2178.6108.4-3.5113.3F111 E116 C117F111-R120 HydrophobicContact CD1-CB 4.42Å; F111-R120 HydrophobicContact CE1-CB 3.51Å; F111-R120 HydrophobicContact CE1-CG 3.78Å; F111-R120 HydrophobicContact CZ-CB 3.76Å; F111-R120 HydrophobicContact CZ-CG 3.99Å; E116-R120 PolarHBondContact O-N 2.87Å; C117-R120 PolarHBondContact O-N 2.81Å
121C67.3Low62.8Low0 Ų068.7 Ų68.70%036%0.358CS..SBendtrans-127.784.9-179.2-710000109.5C60 L85 C117 R118 E123C60-C121 HydrophobicContact CB-CB 4.4Å; C60-C121 WeakPolarHBondContact CB-SG 3.14Å; C60-C121 WeakPolarHBondContact SG-CA 3.43Å; C60-C121 WeakPolarHBondContact SG-CB 2.89Å; C60-C121 CovalentContact SG-SG 2.03Å; C60-C121 PolarHBondContact SG-SG 3.46Å; L85-C121 HydrophobicContact CB-CB 3.92Å; L85-C121 HydrophobicContact CD1-CB 4.25Å; L85-C121 HydrophobicContact CD2-CB 3.96Å; L85-C121 HydrophobicContact CG-CB 4.25Å; C117-C121 WeakPolarHBondContact O-CA 3.31Å; C117-C121 VanDerWaalsContact O-CB 3.23Å; C117-C121 WeakPolarHBondContact O-CB 3.23Å; C117-C121 PolarHBondContact O-N 3.3Å; R118-C121 CarbonylContact O-C 3.54Å; C121-E123 PolarHBondContact O-N 2.84Å
122P65.8Low62Low94 Ų9469.1 Ų69.161%0.6136%0.362SS*.PPolyproline II helixtrans-55.8117.4174.5-23.433.8000109.6I124P122-I124 PolarHBondContact O-N 2.02Å
123E63Low61.4Low56 Ų5665.8 Ų65.826%0.26234%0.335SS..PPolyproline II helixtrans-61.4122.4171.9-63.6179.5177.800106.9L90 C92 R118 C121 P125L90-E123 WeakPolarHBondContact O-CA 3.39Å; L90-E123 WeakPolarHBondContact O-CB 3.45Å; C92-E123 VanDerWaalsContact CB-OE1 3.31Å; C92-E123 WeakPolarHBondContact CB-OE1 3.28Å; C92-E123 PolarHBondContact N-OE1 2.71Å; R118-E123 HydrophobicContact CG-CG 4.19Å; R118-E123 WeakPolarHBondContact CG-OE1 3.47Å; R118-E123 IonicContact CZ-OE1 3.09Å; R118-E123 IonicContact CZ-OE2 3.81Å; R118-E123 IonicContact NE-OE1 2.83Å; R118-E123 PolarHBondContact NE-OE1 3.16Å; R118-E123 IonicContact NE-OE2 3.46Å; R118-E123 PolarHBondContact NE-OE2 3.27Å; R118-E123 IonicContact NH2-OE1 3.96Å; R118-E123 PolarHBondContact NH2-OE1 2.8Å; R118-E123 IonicContact NH2-OE2 3.91Å; R118-E123 PolarHBondContact NH2-OE2 2.75Å; C121-E123 PolarHBondContact O-N 2.84Å; E123-P125 WeakPolarHBondContact O-CD 3.13Å
124I61.1Low60.9Low47 Ų4767.5 Ų67.524%0.24134%0.341CS..PPolyproline II helixtrans-78119.2171.4-62.6-168.5000105R63 L90 P122 N126 M135 P141R63-I124 VanDerWaalsContact NH2-CD1 3.34Å; L90-I124 HydrophobicContact CD1-CB 4.05Å; L90-I124 HydrophobicContact CD1-CG2 4.29Å; P122-I124 PolarHBondContact O-N 2.02Å; I124-N126 PolarHBondContact O-N 3.5Å; I124-M135 HydrophobicContact CD1-CE 4.12Å; I124-P141 HydrophobicContact CG2-CB 4.26Å; I124-P141 HydrophobicContact CG2-CG 3.58Å
125P65.2Low60.6Low108 Ų10866 Ų6670%0.70133%0.333SS*.PPolyproline II helixtrans-51.7120.4-180-25.433.9000108.7E123 P127E123-P125 WeakPolarHBondContact O-CD 3.13Å; P125-P127 WeakPolarHBondContact O-CD 2.99Å
126N59.1Low60.2Low41 Ų4162.8 Ų62.822%0.21932%0.322CS..  trans-71.3112.4173.8-174.9-1.5000106.9I124 C128 Y130 G131 P133I124-N126 PolarHBondContact O-N 3.5Å; N126-C128 PolarHBondContact ND2-O 2.85Å; N126-C128 PolarHBondContact O-N 3.42Å; N126-C128 VanDerWaalsContact O-N 3.17Å; N126-C128 WeakPolarHBondContact OD1-CA 3.47Å; N126-C128 WeakPolarHBondContact OD1-CB 3.04Å; N126-C128 PolarHBondContact OD1-N 2.81Å; N126-C128 PolarHBondContact OD1-O 3.33Å; N126-Y130 PolarHBondContact ND2-O 2.87Å; N126-G131 PolarHBondContact ND2-O 2.03Å; N126-P133 HydrophobicContact CB-CG 4.43Å; N126-P133 WeakPolarHBondContact OD1-CB 2.95Å
127P62.9Low60.1Low54 Ų5467.1 Ų67.135%0.35135%0.347SS..SBendtrans-65.9-10.3173.828.2-35.9000112.3P125 P133 P141 V142P125-P127 WeakPolarHBondContact O-CD 2.99Å; P127-P133 HydrophobicContact CG-CB 4.13Å; P127-P141 HydrophobicContact CG-CB 3.84Å; P127-P141 HydrophobicContact CG-CG 4.39Å; P127-V142 WeakPolarHBondContact CG-O 3.23Å
128C52.9Low60Low18 Ų1875 Ų7512%0.12238%0.382CS..SBendtrans-92.3147.7172.3-51.80000109.4N126 Y130 C144N126-C128 PolarHBondContact ND2-O 2.85Å; N126-C128 PolarHBondContact O-N 3.42Å; N126-C128 VanDerWaalsContact O-N 3.17Å; N126-C128 WeakPolarHBondContact OD1-CA 3.47Å; N126-C128 WeakPolarHBondContact OD1-CB 3.04Å; N126-C128 PolarHBondContact OD1-N 2.81Å; N126-C128 PolarHBondContact OD1-O 3.33Å; C128-Y130 WeakPolarHBondContact CB-O 3.42Å; C128-Y130 PolarHBondContact O-N 3.08Å; C128-C144 WeakPolarHBondContact CA-SG 3.25Å; C128-C144 HydrophobicContact CB-CB 3.85Å; C128-C144 WeakPolarHBondContact CB-SG 2.96Å; C128-C144 PolarHBondContact N-SG 2.75Å; C128-C144 WeakPolarHBondContact SG-CB 3.33Å; C128-C144 CovalentContact SG-SG 2Å; C128-C144 PolarHBondContact SG-SG 2.79Å
129N48.3Very low59.5Low112 Ų11272.3 Ų72.360%0.59938%0.376SS*.SBendtrans-64.4-21.8173.6-166.842.7000112.6W149N129-W149 HydrophobicContact CB-CB 4.43Å; N129-W149 PolarHBondContact ND2-O 3.23Å
130Y48.3Very low59.2Low32 Ų3271.2 Ų71.213%0.12537%0.371CS..SBendtrans-153.5168.2-179.454.8-102.5000112N36 V42 N126 C128 W149 L152N36-Y130 PolarHBondContact O-OH 2.71Å; V42-Y130 HydrophobicContact CG1-CD2 4.14Å; N126-Y130 PolarHBondContact ND2-O 2.87Å; C128-Y130 WeakPolarHBondContact CB-O 3.42Å; C128-Y130 PolarHBondContact O-N 3.08Å; Y130-W149 HydrophobicContact CD1-CB 4.14Å; Y130-W149 WeakPolarHBondContact CD1-O 3.4Å; Y130-W149 HydrophobicContact CE1-CB 3.32Å; Y130-W149 HydrophobicContact CE1-CD2 4.23Å; Y130-W149 HydrophobicContact CE1-CE3 4.35Å; Y130-W149 AromaticContact CE1-CG 3.88Å; Y130-W149 HydrophobicContact CE1-CG 3.88Å; Y130-W149 WeakPolarHBondContact CE1-O 3.48Å; Y130-W149 AromaticContact CZ-CD2 3.85Å; Y130-W149 AromaticContact CZ-CE3 3.84Å; Y130-W149 AromaticContact CZ-CG 3.93Å; Y130-W149 VanDerWaalsContact OH-CZ3 3.24Å; Y130-W149 WeakPolarHBondContact OH-CZ3 3.47Å; Y130-L152 HydrophobicContact CD1-CD1 3.11Å; Y130-L152 HydrophobicContact CD1-CD2 4.38Å; Y130-L152 HydrophobicContact CD1-CG 3.56Å; Y130-L152 HydrophobicContact CD2-CD1 3.45Å; Y130-L152 VanDerWaalsContact CD2-CD1 3.45Å; Y130-L152 HydrophobicContact CD2-CG 4.4Å; Y130-L152 HydrophobicContact CE1-CD1 3.25Å; Y130-L152 HydrophobicContact CE1-CD2 3.61Å; Y130-L152 HydrophobicContact CE1-CG 3.19Å; Y130-L152 HydrophobicContact CE2-CD1 3.63Å; Y130-L152 HydrophobicContact CE2-CD2 4.01Å; Y130-L152 HydrophobicContact CE2-CG 4.15Å; Y130-L152 HydrophobicContact CG-CD1 3.16Å; Y130-L152 HydrophobicContact CG-CG 4.11Å; Y130-L152 VanDerWaalsContact OH-CD2 3.23Å; Y130-L152 WeakPolarHBondContact OH-CD2 3.37Å
131G48.6Very low58.9Low13 Ų1364.3 Ų64.313%0.13435%0.351CS..SBendtrans78.8-162.1174.100000115N126N126-G131 PolarHBondContact ND2-O 2.03Å
132V50.6Low58.6Low32 Ų3267 Ų6719%0.19437%0.367CS..PPolyproline II helixtrans-97.3124.6175.2179.90000107.4V42 S88 I89 L134V42-V132 HydrophobicContact CG2-CG2 4.43Å; S88-V132 WeakPolarHBondContact O-CB 3.21Å; S88-V132 WeakPolarHBondContact O-CG1 2.98Å; S88-V132 WeakPolarHBondContact O-CG2 3.42Å; I89-V132 HydrophobicContact CG2-CG2 4.09Å; V132-L134 PolarHBondContact O-N 3.48Å
133P54.7Low58.6Low1 Ų167.1 Ų67.11%0.00637%0.37CS..PPolyproline II helixtrans-67.4139.7173.827.5-29.9000109.4L90 N126 P127 M135 P141L90-P133 VanDerWaalsContact CD1-CD 3.49Å; L90-P133 HydrophobicContact CD1-CG 3.2Å; L90-P133 HydrophobicContact CG-CG 4.16Å; N126-P133 HydrophobicContact CB-CG 4.43Å; N126-P133 WeakPolarHBondContact OD1-CB 2.95Å; P127-P133 HydrophobicContact CG-CB 4.13Å; P133-M135 HydrophobicContact CG-SD 4.39Å; P133-M135 PolarHBondContact O-N 3.11Å; P133-P141 HydrophobicContact CB-CB 3.76Å; P133-P141 HydrophobicContact CG-CB 3.89Å
134L51.9Low58.5Low104 Ų10466.2 Ų66.255%0.54537%0.369SS..PPolyproline II helixtrans-58.5131.6169.6179.866.8000108.3V132 P141 V142V132-L134 PolarHBondContact O-N 3.48Å; L134-P141 CarbonylContact O-C 3.47Å; L134-V142 HydrophobicContact CB-CB 4.15Å; L134-V142 HydrophobicContact CB-CG2 4.32Å; L134-V142 HydrophobicContact CD2-CB 4.44Å; L134-V142 HydrophobicContact CD2-CG2 4.23Å; L134-V142 HydrophobicContact CG-CB 4.43Å; L134-V142 HydrophobicContact CG-CG2 4.13Å; L134-V142 WeakPolarHBondContact O-CB 3.28Å; L134-V142 WeakPolarHBondContact O-CG2 3.49Å; L134-V142 PolarHBondContact O-N 2.91Å
135M59.9Low57.9Low28 Ų2866.4 Ų66.414%0.13838%0.383CS..BIsolated β-bridgetrans-100.8141.3-179.8-62.1-56-132.100110.8L90 I124 P133 E140 P141L90-M135 HydrophobicContact CD1-CE 3.52Å; L90-M135 HydrophobicContact CD1-SD 4.35Å; L90-M135 HydrophobicContact CD2-CE 4.3Å; I124-M135 HydrophobicContact CD1-CE 4.12Å; P133-M135 HydrophobicContact CG-SD 4.39Å; P133-M135 PolarHBondContact O-N 3.11Å; M135-E140 CarbonylContact C-O 3.24Å; M135-E140 WeakPolarHBondContact CA-O 3.3Å; M135-P141 HydrophobicContact SD-CB 4.02Å
136T56.5Low57.2Low52 Ų5268.7 Ų68.732%0.31938%0.384SS..PPolyproline II helixtrans-72.1169.6165.272.20000110.5K138 D139 E140 V142T136-K138 PolarHBondContact O-N 3.34Å; T136-K138 PolarHBondContact OG1-N 3.48Å; T136-D139 PolarHBondContact O-N 3.31Å; T136-E140 HydrophobicContact CG2-CB 4.48Å; T136-E140 PolarHBondContact N-O 3.3Å; T136-E140 PolarHBondContact OG1-N 2.72Å; T136-E140 PolarHBondContact OG1-O 3.16Å; T136-V142 HydrophobicContact CG2-CG2 3.78Å
137D66Low56.7Low177 Ų17771.1 Ų71.195%0.94740%0.404SS*.THydrogen-bonded Turntrans-63.1-7.2173.1-59.4-33.9000113.7
138K67.4Low56Low165 Ų16572.4 Ų72.472%0.71741%0.408SS*.THydrogen-bonded Turntrans-101.913.3175.8-61.5-177.8-178.5175.20113T136 E140T136-K138 PolarHBondContact O-N 3.34Å; T136-K138 PolarHBondContact OG1-N 3.48Å; K138-E140 HydrophobicContact CB-CG 4.27Å; K138-E140 PolarHBondContact O-N 3.09Å
139D60.1Low55.9Low63 Ų6374.1 Ų74.134%0.33741%0.412SS..SBendtrans6127-176.3-68.6-46.1000113.9S64 T136S64-D139 PolarHBondContact OG-OD1 2.97Å; S64-D139 PolarHBondContact OG-OD2 3.26Å; T136-D139 PolarHBondContact O-N 3.31Å
140E64.3Low56Low112 Ų11275.3 Ų75.352%0.52341%0.414SS..PPolyproline II helixtrans-100.1138.3177.4-62.3172.2149.900110.7M135 T136 K138M135-E140 CarbonylContact C-O 3.24Å; M135-E140 WeakPolarHBondContact CA-O 3.3Å; T136-E140 HydrophobicContact CG2-CB 4.48Å; T136-E140 PolarHBondContact N-O 3.3Å; T136-E140 PolarHBondContact OG1-N 2.72Å; T136-E140 PolarHBondContact OG1-O 3.16Å; K138-E140 HydrophobicContact CB-CG 4.27Å; K138-E140 PolarHBondContact O-N 3.09Å
141P62.9Low56.5Low42 Ų4278.7 Ų78.727%0.27343%0.431SS..BIsolated β-bridgetrans-75.3129.4-178.133.5-37000111.3I124 P127 P133 L134 M135I124-P141 HydrophobicContact CG2-CB 4.26Å; I124-P141 HydrophobicContact CG2-CG 3.58Å; P127-P141 HydrophobicContact CG-CB 3.84Å; P127-P141 HydrophobicContact CG-CG 4.39Å; P133-P141 HydrophobicContact CB-CB 3.76Å; P133-P141 HydrophobicContact CG-CB 3.89Å; L134-P141 CarbonylContact O-C 3.47Å; M135-P141 HydrophobicContact SD-CB 4.02Å
142V61.6Low57Low56 Ų5680 Ų8034%0.33944%0.435SS..PPolyproline II helixtrans-73128.1174.2178.10000108.7P127 L134 T136 C144P127-V142 WeakPolarHBondContact CG-O 3.23Å; L134-V142 HydrophobicContact CB-CB 4.15Å; L134-V142 HydrophobicContact CB-CG2 4.32Å; L134-V142 HydrophobicContact CD2-CB 4.44Å; L134-V142 HydrophobicContact CD2-CG2 4.23Å; L134-V142 HydrophobicContact CG-CB 4.43Å; L134-V142 HydrophobicContact CG-CG2 4.13Å; L134-V142 WeakPolarHBondContact O-CB 3.28Å; L134-V142 WeakPolarHBondContact O-CG2 3.49Å; L134-V142 PolarHBondContact O-N 2.91Å; T136-V142 HydrophobicContact CG2-CG2 3.78Å; V142-C144 PolarHBondContact O-N 3.25Å
143S65.9Low57.9Low96 Ų9685.3 Ų85.367%0.67146%0.457SS*.PPolyproline II helixtrans-62.5130.4177.6-174.70000110.8G145S143-G145 PolarHBondContact O-N 2.96Å
144C60Low59Low37 Ų3787.3 Ų87.325%0.2547%0.471CS..  trans-81.1-6.8-165.4-44.90000113.8C128 V142C128-C144 WeakPolarHBondContact CA-SG 3.25Å; C128-C144 HydrophobicContact CB-CB 3.85Å; C128-C144 WeakPolarHBondContact CB-SG 2.96Å; C128-C144 PolarHBondContact N-SG 2.75Å; C128-C144 WeakPolarHBondContact SG-CB 3.33Å; C128-C144 CovalentContact SG-SG 2Å; C128-C144 PolarHBondContact SG-SG 2.79Å; V142-C144 PolarHBondContact O-N 3.25Å
145G49.6Very low60Low52 Ų5284.7 Ų84.754%0.53646%0.46SS..  trans59.4118.317200000114S143S143-G145 PolarHBondContact O-N 2.96Å
146H50Low60.4Low156 Ų15690.4 Ų90.472%0.72253%0.526SS*.SBendtrans73.1142.6174.7-122.9-99.9000117.1D148H146-D148 VanDerWaalsContact C-N 3.33Å; H146-D148 IonicContact CE1-OD2 2.74Å; H146-D148 IonicContact CG-OD2 3.83Å; H146-D148 IonicContact ND1-OD2 2.68Å; H146-D148 PolarHBondContact ND1-OD2 3.42Å; H146-D148 PolarHBondContact O-N 3.36Å
147S49.2Very low60.5Low92 Ų9292.3 Ų92.364%0.64354%0.536SS*.SBendtrans-84.610.6-161.2-51.60000115.2W149S147-W149 VanDerWaalsContact C-N 3.26Å; S147-W149 PolarHBondContact O-N 2.78Å; S147-W149 VanDerWaalsContact O-N 3.16Å
148D48.2Very low60.3Low80 Ų8087.8 Ų87.843%0.42851%0.514SS..  trans-88.716.3-160.1-58.9-44.1000115H146H146-D148 VanDerWaalsContact C-N 3.33Å; H146-D148 IonicContact CE1-OD2 2.74Å; H146-D148 IonicContact CG-OD2 3.83Å; H146-D148 IonicContact ND1-OD2 2.68Å; H146-D148 PolarHBondContact ND1-OD2 3.42Å; H146-D148 PolarHBondContact O-N 3.36Å
149W49.2Very low59.9Low54 Ų5483.6 Ų83.621%0.20550%0.503CS..  trans-107.519.8-170.9-69.4133.5000112.5Y27 N36 N129 Y130 S147Y27-W149 HydrophobicContact CD1-CH2 4.26Å; Y27-W149 HydrophobicContact CE1-CH2 4.22Å; N36-W149 HydrophobicContact CB-CH2 4.38Å; N36-W149 HydrophobicContact CB-CZ3 3.8Å; N36-W149 VanDerWaalsContact CG-CH2 3.49Å; N36-W149 WeakPolarHBondContact ND2-CH2 3.45Å; N36-W149 WeakPolarHBondContact OD1-CH2 3.05Å; N129-W149 HydrophobicContact CB-CB 4.43Å; N129-W149 PolarHBondContact ND2-O 3.23Å; Y130-W149 HydrophobicContact CD1-CB 4.14Å; Y130-W149 WeakPolarHBondContact CD1-O 3.4Å; Y130-W149 HydrophobicContact CE1-CB 3.32Å; Y130-W149 HydrophobicContact CE1-CD2 4.23Å; Y130-W149 HydrophobicContact CE1-CE3 4.35Å; Y130-W149 AromaticContact CE1-CG 3.88Å; Y130-W149 HydrophobicContact CE1-CG 3.88Å; Y130-W149 WeakPolarHBondContact CE1-O 3.48Å; Y130-W149 AromaticContact CZ-CD2 3.85Å; Y130-W149 AromaticContact CZ-CE3 3.84Å; Y130-W149 AromaticContact CZ-CG 3.93Å; Y130-W149 VanDerWaalsContact OH-CZ3 3.24Å; Y130-W149 WeakPolarHBondContact OH-CZ3 3.47Å; S147-W149 VanDerWaalsContact C-N 3.26Å; S147-W149 PolarHBondContact O-N 2.78Å; S147-W149 VanDerWaalsContact O-N 3.16Å
150Q51.4Low59.8Low137 Ų13784.8 Ų84.864%0.6451%0.513SS*.SBendtrans-80.4-14.4-175.7-68.2-172.6-10.700113.9
151H57.6Low59.6Low103 Ų10383.1 Ų83.148%0.47751%0.512SS..  trans-124.343.3-168.4-60.9-60.1000113.4E32 G34 Q153E32-H151 IonicContact OE1-CD2 3.59Å; E32-H151 PolarHBondContact OE1-CD2 3.08Å; E32-H151 IonicContact OE1-CG 3.43Å; E32-H151 IonicContact OE1-NE2 3.48Å; G34-H151 WeakPolarHBondContact CA-O 3.46Å; H151-Q153 PolarHBondContact O-N 3.48Å
152L60.5Low59.3Low41 Ų4185.8 Ų85.822%0.21553%0.528CS..  trans-60125.5173.1-77.9-175.4000112.3G34 N36 F37 Y130G34-L152 CarbonylContact O-C 3.56Å; G34-L152 VanDerWaalsContact O-CA 3.27Å; G34-L152 WeakPolarHBondContact O-CA 3.46Å; G34-L152 WeakPolarHBondContact O-CD2 3.42Å; N36-L152 WeakPolarHBondContact O-CD2 3.35Å; F37-L152 HydrophobicContact CD1-CD1 3.99Å; F37-L152 HydrophobicContact CD1-CD2 3.81Å; F37-L152 HydrophobicContact CE1-CB 4.41Å; F37-L152 HydrophobicContact CE1-CD1 3.76Å; F37-L152 HydrophobicContact CE1-CD2 3.6Å; F37-L152 HydrophobicContact CE1-CG 4.14Å; F37-L152 HydrophobicContact CZ-CD2 4.3Å; Y130-L152 HydrophobicContact CD1-CD1 3.11Å; Y130-L152 HydrophobicContact CD1-CD2 4.38Å; Y130-L152 HydrophobicContact CD1-CG 3.56Å; Y130-L152 HydrophobicContact CD2-CD1 3.45Å; Y130-L152 VanDerWaalsContact CD2-CD1 3.45Å; Y130-L152 HydrophobicContact CD2-CG 4.4Å; Y130-L152 HydrophobicContact CE1-CD1 3.25Å; Y130-L152 HydrophobicContact CE1-CD2 3.61Å; Y130-L152 HydrophobicContact CE1-CG 3.19Å; Y130-L152 HydrophobicContact CE2-CD1 3.63Å; Y130-L152 HydrophobicContact CE2-CD2 4.01Å; Y130-L152 HydrophobicContact CE2-CG 4.15Å; Y130-L152 HydrophobicContact CG-CD1 3.16Å; Y130-L152 HydrophobicContact CG-CG 4.11Å; Y130-L152 VanDerWaalsContact OH-CD2 3.23Å; Y130-L152 WeakPolarHBondContact OH-CD2 3.37Å
153Q69.5Low59.2Low144 Ų14487.9 Ų87.967%0.67354%0.542SS*.  trans-146.8133-179.3-68-174.8-32.700109G34 N35 H151G34-Q153 CarbonylContact C-O 3.27Å; G34-Q153 VanDerWaalsContact C-O 3.27Å; G34-Q153 PolarHBondContact O-N 2.81Å; N35-Q153 WeakPolarHBondContact CA-O 3.42Å; N35-Q153 PolarHBondContact N-O 3.38Å; H151-Q153 PolarHBondContact O-N 3.48Å
154C76.8Confident58.7Low42 Ų4287.3 Ų87.328%0.28453%0.532SS..  trans-88.2140.6170.4-53.90000108.8C47 G156C47-C154 WeakPolarHBondContact CA-SG 3.34Å; C47-C154 HydrophobicContact CB-CB 3.64Å; C47-C154 WeakPolarHBondContact CB-SG 3.5Å; C47-C154 PolarHBondContact N-SG 2.95Å; C47-C154 WeakPolarHBondContact SG-CB 3.34Å; C47-C154 CovalentContact SG-SG 2.02Å; C47-C154 PolarHBondContact SG-SG 3.48Å; C154-G156 PolarHBondContact O-N 2.96Å
155P73.1Confident58.6Low50 Ų5091.5 Ų91.533%0.32556%0.555SS.*  trans-60.6133.8170.925-31.7000109.5F15 N35F15-P155 HydrophobicContact CD1-CG 3.91Å; F15-P155 WeakPolarHBondContact O-CG 3.38Å; N35-P155 WeakPolarHBondContact ND2-CD 3.21Å
156G67.6Low59.4Low147 Ų14795.1 Ų95.1100%1.51556%0.557SS**  trans-96.50178.100000113.5C154C154-G156 PolarHBondContact O-N 2.96Å

Retrieved 156 of 156 residues in 27.9 ms (Link to these results)

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