A0A096NME6_PAPAN Loading...

Multiple epidermal growth factor-like domains protein 11

May regulate the mosaic spacing of specific neuron subtypes in the retina through homotypic retinal neuron repulsion. Mosaics provide a mechanism to distribute each cell type evenly across the retina, ensuring that all parts of the visual field have access to a full set of processing elements.

AlphaFold DB , UniProt , Accession A0A096NME6, Species PAPAN (Papio anubis, Olive baboon), Gene MEGF11, Length 1,140 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

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
1M36.6Very low41.1Very low248 Ų248147.9 Ų147.9100%1.22288%0.878SS**  0135.10-63.3-175.6-76.700107.3
2A38.4Very low40.7Very low94 Ų94143 Ų14378%0.77786%0.856SS**  cis-140.4-170.80.200000110.3
3L41.3Very low40.7Very low179 Ų179148.1 Ų148.194%0.93786%0.861SS**  trans71.277.1175.5-57.7171.8000117.7
4S36.7Very low40.9Very low123 Ų123149.8 Ų149.886%0.8686%0.864SS**  trans-167104130.6-171.70000109.1
5L44.4Very low40.7Very low168 Ų168152.3 Ų152.388%0.8886%0.864SS**  trans-155.246.8-172.7-140.3171000113.6
6T46.6Very low40.8Very low147 Ų147148 Ų14890%0.90285%0.854SS**  trans-149.4106.6168.4470000111
7G42.4Very low41.3Very low73 Ų73147.6 Ų147.675%0.75385%0.854SS**SBendtrans138.572.2166.400000116.1
8L39.1Very low42.1Very low163 Ų163146.2 Ų146.285%0.85384%0.842SS**  trans-179.262.7152.8-102.4164.5000110.7
9V44Very low43.2Very low142 Ų142142.6 Ų142.686%0.86183%0.832SS**  trans-129.742-179-160.80000111.2
10A40.8Very low44.5Very low87 Ų87135.8 Ų135.872%0.71979%0.792SS**SBendtrans-142.67.6-172.700000115.4
11F41.7Very low45.6Very low203 Ų203133 Ų13389%0.8977%0.774SS**SBendtrans-142.459.6-176.1-93.4-77.8000112.6
12S37.2Very low47Very low89 Ų89126 Ų12662%0.62275%0.748SS**  trans-15014.1179.4490000116L14S12-L14 PolarHBondContact O-N 3.44Å
13F39.7Very low48.4Very low209 Ų209129.4 Ų129.492%0.91775%0.747SS**SBendtrans-99.459.1173.2-88.3-75.4000112.9
14L44.5Very low49.8Very low172 Ų172122.1 Ų122.190%0.90171%0.709SS**  trans-164.952.1165.8-113.4164.7000111.5S12 A16S12-L14 PolarHBondContact O-N 3.44Å; L14-A16 PolarHBondContact O-N 2.04Å
15Q36.9Very low51.6Low187 Ų187121.9 Ų121.987%0.87471%0.705SS**  trans-69.2113.2166.6-81-177.8-43.700109.4
16A42.3Very low53.3Low84 Ų84115.9 Ų115.969%0.69467%0.673SS**  trans-66.8133162.300000108.5L14 L18L14-A16 PolarHBondContact O-N 2.04Å; A16-L18 PolarHBondContact O-N 2.91Å
17T50.1Low55Low141 Ų141110 Ų11087%0.86564%0.638SS**  trans-71.293.9171.752.80000108.8
18L54.8Low56.8Low122 Ų122108.8 Ų108.864%0.63962%0.617SS**  trans-58.5154160.7-70.2166.8000109.1A16 D97A16-L18 PolarHBondContact O-N 2.91Å; L18-D97 WeakPolarHBondContact CB-OD1 3.04Å
19A63.4Low58.6Low78 Ų78104.2 Ų104.265%0.64560%0.598SS**  trans-120.3120.8-175.500000109.4N21A19-N21 PolarHBondContact O-N 2.84Å
20L69.1Low60.2Low6 Ų6103 Ų1033%0.03158%0.583CS.*  trans-39.1127.6175.3-77.9169.4000112.2P22 V27 E94L20-P22 WeakPolarHBondContact O-CD 3.09Å; L20-V27 HydrophobicContact CB-CG1 4.22Å; L20-V27 HydrophobicContact CB-CG2 4.06Å; L20-V27 HydrophobicContact CD2-CG2 4.37Å; L20-E94 HydrophobicContact CD1-CG 4.29Å; L20-E94 HydrophobicContact CD2-CG 4.11Å; L20-E94 HydrophobicContact CG-CG 4.29Å
21N67.8Low61.9Low77 Ų77106.2 Ų106.241%0.41258%0.577SS.*  trans-61.8117.1-174.3-179.65.9000111.1A19 E23 D24A19-N21 PolarHBondContact O-N 2.84Å; N21-E23 PolarHBondContact O-N 2.89Å; N21-E23 VanDerWaalsContact O-N 3.14Å; N21-E23 PolarHBondContact OD1-N 2.72Å; N21-D24 WeakPolarHBondContact O-CB 3.07Å; N21-D24 PolarHBondContact O-N 3.27Å; N21-D24 VanDerWaalsContact O-N 3.13Å
22P66.9Low63.6Low103 Ų10399.8 Ų99.867%0.66955%0.549SS*.THydrogen-bonded Turntrans-71.1-7.6-175.530.5-37.1000114.6L20L20-P22 WeakPolarHBondContact O-CD 3.09Å
23E67.8Low65.4Low164 Ų16499 Ų9977%0.76654%0.544SS*.THydrogen-bonded Turntrans-93.2-2.9174.4-56.5-65.4138.400112.9N21N21-E23 PolarHBondContact O-N 2.89Å; N21-E23 VanDerWaalsContact O-N 3.14Å; N21-E23 PolarHBondContact OD1-N 2.72Å
24D69.5Low67.1Low26 Ų2694.2 Ų94.214%0.13952%0.521CS..SBendtrans-76.5121.9172-176.1-28.2000109.5N21 N26 V27N21-D24 WeakPolarHBondContact O-CB 3.07Å; N21-D24 PolarHBondContact O-N 3.27Å; N21-D24 VanDerWaalsContact O-N 3.13Å; D24-N26 PolarHBondContact O-N 2.89Å; D24-N26 WeakPolarHBondContact OD1-CB 3.34Å; D24-N26 PolarHBondContact OD1-N 2.96Å; D24-N26 PolarHBondContact OD1-ND2 2.93Å; D24-V27 HydrophobicContact CB-CB 4.48Å; D24-V27 HydrophobicContact CB-CG2 3.86Å; D24-V27 PolarHBondContact O-N 2.84Å
25P74.9Confident68.3Low119 Ų11989.4 Ų89.477%0.77351%0.506SS*.THydrogen-bonded Turntrans-64.3-11.6-177.827.7-36.1000114.2
26N79.8Confident70Confident41 Ų4183 Ų8322%0.21948%0.479CS..THydrogen-bonded Turntrans-94.52177.4-45-80000112.6D24 C89 Y92 C99D24-N26 PolarHBondContact O-N 2.89Å; D24-N26 WeakPolarHBondContact OD1-CB 3.34Å; D24-N26 PolarHBondContact OD1-N 2.96Å; D24-N26 PolarHBondContact OD1-ND2 2.93Å; N26-C89 WeakPolarHBondContact O-CB 3.33Å; N26-C89 PolarHBondContact O-N 3.08Å; N26-C89 PolarHBondContact O-SG 3.05Å; N26-Y92 HydrophobicContact CB-CD1 3.91Å; N26-Y92 HydrophobicContact CB-CE1 3.78Å; N26-Y92 HydrophobicContact CB-CE2 4.49Å; N26-Y92 HydrophobicContact CB-CG 4.33Å; N26-Y92 WeakPolarHBondContact OD1-CE1 3.25Å; N26-Y92 PolarHBondContact OD1-OH 2.86Å; N26-C99 HydrophobicContact CB-CB 4.01Å
27V82Confident71.3Confident25 Ų2583.5 Ų83.515%0.15247%0.474CS..EExtended strand (participates in β ladder)trans-94.2108175.1174.20000110.4L20 D24 C99L20-V27 HydrophobicContact CB-CG1 4.22Å; L20-V27 HydrophobicContact CB-CG2 4.06Å; L20-V27 HydrophobicContact CD2-CG2 4.37Å; D24-V27 HydrophobicContact CB-CB 4.48Å; D24-V27 HydrophobicContact CB-CG2 3.86Å; D24-V27 PolarHBondContact O-N 2.84Å; V27-C99 VanDerWaalsContact CG2-SG 3.6Å
28C81.4Confident72.3Confident47 Ų4779.5 Ų79.532%0.31845%0.449SS..EExtended strand (participates in β ladder)trans-83.9163.6174.1-83.20000111.1S86 Q87 C89C28-S86 WeakPolarHBondContact O-CA 3.46Å; C28-Q87 CarbonylContact C-O 3.57Å; C28-Q87 WeakPolarHBondContact CA-O 3.37Å; C28-Q87 PolarHBondContact N-O 2.95Å; C28-Q87 PolarHBondContact O-N 2.79Å; C28-C89 VanDerWaalsContact CA-SG 3.56Å; C28-C89 HydrophobicContact CB-CB 4.03Å; C28-C89 WeakPolarHBondContact CB-SG 3.48Å; C28-C89 PolarHBondContact N-SG 3.25Å; C28-C89 WeakPolarHBondContact SG-CA 3.45Å; C28-C89 WeakPolarHBondContact SG-CB 3.4Å; C28-C89 CovalentContact SG-SG 2.05Å; C28-C89 PolarHBondContact SG-SG 3.47Å
29S76.8Confident72.9Confident66 Ų6679.2 Ų79.246%0.46245%0.445SS..EExtended strand (participates in β ladder)trans-135.5138.3173.170.20000113.1R85S29-R85 VanDerWaalsContact CA-O 3.29Å; S29-R85 WeakPolarHBondContact CA-O 3.24Å
30H77.4Confident73.4Confident116 Ų11679.1 Ų79.154%0.53743%0.431SS..EExtended strand (participates in β ladder)trans-126.4158-176-175.1-99.7000111.4R84 R85H30-R84 WeakPolarHBondContact O-CA 3.34Å; H30-R85 PolarHBondContact N-O 2.8Å; H30-R85 PolarHBondContact O-N 2.89Å
31W76.4Confident73.6Confident156 Ų15682.5 Ų82.559%0.59146%0.455SS*.EExtended strand (participates in β ladder)trans-100.5111.2-179.6-70.397.5000111.4R83 R84W31-R83 WeakPolarHBondContact CA-O 3.31Å; W31-R84 HydrophobicContact CD2-CB 4.28Å; W31-R84 HydrophobicContact CE3-CB 4.06Å; W31-R84 HydrophobicContact CH2-CB 4.08Å; W31-R84 HydrophobicContact CZ2-CB 4.28Å; W31-R84 HydrophobicContact CZ3-CB 3.97Å
32E77.4Confident73.9Confident67 Ų6784.1 Ų84.131%0.31346%0.456SS..EExtended strand (participates in β ladder)trans-96.5125.6178.5-172.8-178-14100110Y82 R83 R85E32-Y82 WeakPolarHBondContact O-CA 3.45Å; E32-R83 HydrophobicContact CB-CG 4.22Å; E32-R83 PolarHBondContact N-O 3.02Å; E32-R83 PolarHBondContact O-N 2.84Å; E32-R83 IonicContact OE1-NH2 3.02Å; E32-R83 IonicContact OE2-CZ 2.66Å; E32-R83 IonicContact OE2-NE 3.92Å; E32-R83 PolarHBondContact OE2-NE 2.81Å; E32-R83 IonicContact OE2-NH2 3.8Å; E32-R83 PolarHBondContact OE2-NH2 3.16Å; E32-R85 IonicContact OE1-NH1 3.64Å
33S74.6Confident74.1Confident74 Ų7482.2 Ų82.252%0.51745%0.45SS..EExtended strand (participates in β ladder)trans-87.2132.1178.261.80000112M81S33-M81 CarbonylContact C-O 3.54Å; S33-M81 VanDerWaalsContact CA-O 3.32Å; S33-M81 WeakPolarHBondContact CA-O 3.43Å
34Y74.5Confident74.3Confident107 Ų10778.4 Ų78.442%0.4243%0.431SS..EExtended strand (participates in β ladder)trans-135.9146.4176.970-75000111.1V36 M81 R83Y34-V36 HydrophobicContact CD2-CG2 3.74Å; Y34-V36 HydrophobicContact CE2-CG2 3.41Å; Y34-V36 VanDerWaalsContact CE2-CG2 3.41Å; Y34-M81 HydrophobicContact CD1-CB 4.16Å; Y34-M81 HydrophobicContact CE1-CB 3.65Å; Y34-M81 HydrophobicContact CE2-CB 4.19Å; Y34-M81 PolarHBondContact N-O 3.28Å; Y34-M81 PolarHBondContact O-N 3.31Å; Y34-R83 HydrophobicContact CD1-CB 4.36Å; Y34-R83 HydrophobicContact CD1-CG 4.12Å; Y34-R83 HydrophobicContact CE1-CB 3.93Å; Y34-R83 HydrophobicContact CE1-CG 4.18Å
35A71.3Confident74.5Confident71 Ų7180.1 Ų80.159%0.58744%0.444SS*.EExtended strand (participates in β ladder)trans-94.8134.5-175.500000112L78A35-L78 HydrophobicContact CB-CD2 4.06Å
36V72.9Confident74.5Confident52 Ų5278.8 Ų78.832%0.31543%0.426SS..EExtended strand (participates in β ladder)trans-126135.5179.6-174.90000109.7Y34 R79 M81Y34-V36 HydrophobicContact CD2-CG2 3.74Å; Y34-V36 HydrophobicContact CE2-CG2 3.41Å; Y34-V36 VanDerWaalsContact CE2-CG2 3.41Å; V36-R79 PolarHBondContact N-O 2.85Å; V36-R79 PolarHBondContact O-N 2.82Å; V36-M81 HydrophobicContact CB-CG 4.36Å; V36-M81 HydrophobicContact CG2-CB 4.32Å; V36-M81 HydrophobicContact CG2-CG 3.88Å
37T69.3Low74.2Confident96 Ų9680.9 Ų80.959%0.58944%0.437SS*.EExtended strand (participates in β ladder)trans-79.5124.4175.7550000111.2G77 L78T37-G77 CarbonylContact C-O 3.52Å; T37-G77 WeakPolarHBondContact CA-O 3.32Å; T37-L78 HydrophobicContact CG2-CD2 3.69Å; T37-L78 HydrophobicContact CG2-CG 4.23Å
38V69.6Low73.8Confident57 Ų5784.4 Ų84.435%0.34545%0.452SS..EExtended strand (participates in β ladder)trans-122.3150178.9-172.80000109.4R76 G77 R79V38-R76 WeakPolarHBondContact O-CA 3.1Å; V38-G77 PolarHBondContact N-O 2.89Å; V38-G77 PolarHBondContact O-N 3.37Å; V38-R79 HydrophobicContact CG2-CB 4.14Å
39Q69Low73.5Confident115 Ų11586.7 Ų86.754%0.53746%0.46SS..EExtended strand (participates in β ladder)trans-100.2119.7-178.1-174.9166.9-32.500111Y74 R75Q39-Y74 HydrophobicContact CG-CD1 4.11Å; Q39-Y74 HydrophobicContact CG-CG 4.42Å; Q39-R75 CarbonylContact C-O 3.53Å; Q39-R75 WeakPolarHBondContact CA-O 3.47Å
40E73.1Confident73.2Confident76 Ų7688.7 Ų88.736%0.35546%0.459SS..EExtended strand (participates in β ladder)trans-104.5147.6179.7-61.4-175.5151.400110.9Y74 R75E40-Y74 CarbonylContact O-C 3.52Å; E40-Y74 VanDerWaalsContact O-CA 3.23Å; E40-Y74 WeakPolarHBondContact O-CA 3.09Å; E40-R75 HydrophobicContact CB-CG 4.2Å; E40-R75 PolarHBondContact N-O 2.82Å; E40-R75 PolarHBondContact O-N 2.63Å; E40-R75 IonicContact OE2-CZ 3.61Å; E40-R75 IonicContact OE2-NE 2.77Å; E40-R75 PolarHBondContact OE2-NE 3.01Å; E40-R75 IonicContact OE2-NH2 3.34Å; E40-R75 PolarHBondContact OE2-NH2 2.78Å
41S74.2Confident72.7Confident78 Ų7890.9 Ų90.955%0.54546%0.463SS..EExtended strand (participates in β ladder)trans-97.3150.2171.450.40000112.4A73S41-A73 CarbonylContact C-O 3.49Å; S41-A73 VanDerWaalsContact CA-O 3.26Å; S41-A73 WeakPolarHBondContact CA-O 3.29Å
42Y74.2Confident72.1Confident110 Ų11086.3 Ų86.343%0.43145%0.453SS..EExtended strand (participates in β ladder)trans-147162.1170.975.6-81.2000111.1H44 A73 R75Y42-H44 HydrophobicContact CE2-CB 4.49Å; Y42-A73 HydrophobicContact CD1-CB 4.36Å; Y42-A73 HydrophobicContact CE1-CB 3.88Å; Y42-A73 PolarHBondContact N-O 2.05Å; Y42-A73 PolarHBondContact O-N 2.98Å; Y42-R75 HydrophobicContact CD1-CG 4.45Å; Y42-R75 HydrophobicContact CE1-CB 4.43Å
43A70.6Confident71.2Confident64 Ų6492.9 Ų92.953%0.52947%0.474SS..EExtended strand (participates in β ladder)trans-93.3131.3-17900000111.9Y70A43-Y70 HydrophobicContact CB-CD1 4.24Å
44H71.3Confident70.7Confident83 Ų8392.9 Ų92.938%0.38447%0.474SS..EExtended strand (participates in β ladder)trans-115.7122.4-179.9-170.6-45.3000110Y42 Y70 K71 A73Y42-H44 HydrophobicContact CE2-CB 4.49Å; H44-Y70 WeakPolarHBondContact O-CA 3.23Å; H44-K71 HydrophobicContact CB-CG 4.34Å; H44-K71 PolarHBondContact N-O 2.94Å; H44-K71 PolarHBondContact O-N 2.77Å; H44-A73 HydrophobicContact CB-CB 4.39Å
45P73.5Confident70Confident63 Ų6394.4 Ų94.441%0.40949%0.494SS..EExtended strand (participates in β ladder)trans-71.9154.9177.427.5-32.9000112.8I68 S69 Y70P45-I68 HydrophobicContact CB-CG2 3.77Å; P45-S69 CarbonylContact C-O 3.55Å; P45-S69 WeakPolarHBondContact CA-O 3.26Å; P45-Y70 HydrophobicContact CB-CD1 3.89Å; P45-Y70 HydrophobicContact CB-CE1 3.64Å; P45-Y70 HydrophobicContact CG-CD1 4.5Å; P45-Y70 HydrophobicContact CG-CE1 4.11Å
46F76.1Confident69.2Low91 Ų9197.6 Ų97.640%0.39950%0.502SS..EExtended strand (participates in β ladder)trans-152.3160.6164.573.3-79.8000109.6I68 S69 K71F46-I68 WeakPolarHBondContact O-CA 3.46Å; F46-S69 WeakPolarHBondContact CD1-O 3.39Å; F46-S69 PolarHBondContact N-O 3.02Å; F46-S69 PolarHBondContact O-N 2.87Å; F46-K71 HydrophobicContact CD1-CB 4.47Å; F46-K71 HydrophobicContact CD1-CD 4.41Å; F46-K71 HydrophobicContact CD1-CG 4.31Å; F46-K71 HydrophobicContact CE1-CB 4.28Å
47D71.8Confident68.5Low84 Ų84102.4 Ų102.445%0.44952%0.524SS..EExtended strand (participates in β ladder)trans-95.9147.9-178.7-173.330.9000112.6H66 R67D47-H66 IonicContact OD1-ND1 3.97Å; D47-H66 IonicContact OD2-CE1 3.73Å; D47-H66 IonicContact OD2-CG 3.2Å; D47-H66 IonicContact OD2-ND1 2.72Å; D47-H66 PolarHBondContact OD2-ND1 2.71Å; D47-R67 PolarHBondContact OD1-N 2.83Å
48Q75.3Confident67.6Low99 Ų99105.7 Ų105.746%0.46354%0.537SS..EExtended strand (participates in β ladder)trans-139.4118.7-172.3-169.4175.48.800111.1R67 S69Q48-R67 WeakPolarHBondContact CB-O 3.41Å; Q48-R67 PolarHBondContact N-O 2.87Å; Q48-R67 PolarHBondContact O-N 2.84Å; Q48-S69 PolarHBondContact OE1-OG 2.89Å
49I73.8Confident66.5Low95 Ų95109.8 Ų109.849%0.48756%0.557SS.*EExtended strand (participates in β ladder)trans-94.8136.5-174.2-50.3179.9000110.7T64 R65 H66I49-T64 HydrophobicContact CG2-CG2 4.24Å; I49-R65 WeakPolarHBondContact CA-O 3.39Å; I49-H66 VanDerWaalsContact CD1-CE1 3.48Å; I49-H66 WeakPolarHBondContact CD1-CE1 3.41Å
50Y71.4Confident65.8Low109 Ų109114.9 Ų114.943%0.42757%0.572SS.*EExtended strand (participates in β ladder)trans-144165.6172.368.4-76000111.7T52 R65 R67Y50-T52 HydrophobicContact CD2-CG2 4.34Å; Y50-T52 HydrophobicContact CE2-CG2 4.09Å; Y50-R65 HydrophobicContact CE1-CB 4.22Å; Y50-R65 PolarHBondContact N-O 2.69Å; Y50-R65 PolarHBondContact O-N 2.85Å; Y50-R65 VanDerWaalsContact O-O 3.1Å; Y50-R67 HydrophobicContact CE1-CB 4.04Å
51Y65.5Low65Low161 Ų161119.8 Ų119.863%0.63159%0.592SS**EExtended strand (participates in β ladder)trans-117.4137.9-170.3-60.6-98.6000111.7C63 T64Y51-C63 CarbonylContact C-O 3.59Å; Y51-C63 WeakPolarHBondContact CA-O 3.41Å; Y51-T64 HydrophobicContact CD1-CG2 3.63Å; Y51-T64 HydrophobicContact CE1-CG2 3.29Å
52T64Low64Low60 Ų60123.8 Ų123.837%0.36860%0.6SS.*EExtended strand (participates in β ladder)trans-125.5163.317361.80000111.1Y50 C63Y50-T52 HydrophobicContact CD2-CG2 4.34Å; Y50-T52 HydrophobicContact CE2-CG2 4.09Å; T52-C63 PolarHBondContact N-O 2.81Å; T52-C63 PolarHBondContact O-N 2.88Å
53R59.9Low63.4Low205 Ų205120.5 Ų120.577%0.77459%0.592SS**EExtended strand (participates in β ladder)trans-90.1129.8172.9-59.4-172.6-169.4-1684.2108.5
54C64.3Low62.9Low75 Ų75121.3 Ų121.351%0.50759%0.591SS.*  trans-80.5148.3176.6-82.40000111C63C54-C63 HydrophobicContact CB-CB 4.41Å; C54-C63 WeakPolarHBondContact CB-SG 3.46Å; C54-C63 WeakPolarHBondContact SG-CB 3.32Å; C54-C63 CovalentContact SG-SG 2.04Å; C54-C63 PolarHBondContact SG-SG 2.9Å
55T60Low62.6Low138 Ų138125.2 Ų125.285%0.84760%0.602SS**  trans-104.577.8-17351.60000111.4
56D54.5Low62.5Low139 Ų139127.5 Ų127.574%0.74361%0.607SS**SBendtrans-154.3170.9152.4-127.6-42.6000112.6
57I56.1Low62.4Low153 Ų153131 Ų13179%0.78562%0.618SS**SBendtrans-65.4137.2-158.2-65.9165.6000113.7
58L50.8Low62.4Low164 Ų164132.1 Ų132.186%0.85962%0.622SS**SBendtrans80.794.8-173.2-60.1169.6000115.9W60L58-W60 PolarHBondContact O-N 2.86Å
59N46.5Very low62.4Low144 Ų144128.5 Ų128.577%0.7761%0.608SS**  trans-68.5118.3-177.9-72.6-77.1000114.3
60W54.9Low62.5Low222 Ų222131.5 Ų131.584%0.84161%0.614SS**  trans-152.9-29150.4-157.9-107.7000115.9L58L58-W60 PolarHBondContact O-N 2.86Å
61F56.1Low62.5Low179 Ų179132 Ų13279%0.78562%0.619SS**  trans-101.4147.5-169.4-62.5-77.4000114.9
62K53.5Low62.9Low162 Ų162129.1 Ų129.170%0.70462%0.618SS**EExtended strand (participates in β ladder)trans-107.7145.1176.7-63.6176.4-174.8170.80110.2
63C60.4Low63.3Low40 Ų40127.4 Ų127.427%0.2761%0.61SS.*EExtended strand (participates in β ladder)trans-109.2139.8-175.6-60.20000110.9Y51 T52 C54Y51-C63 CarbonylContact C-O 3.59Å; Y51-C63 WeakPolarHBondContact CA-O 3.41Å; T52-C63 PolarHBondContact N-O 2.81Å; T52-C63 PolarHBondContact O-N 2.88Å; C54-C63 HydrophobicContact CB-CB 4.41Å; C54-C63 WeakPolarHBondContact CB-SG 3.46Å; C54-C63 WeakPolarHBondContact SG-CB 3.32Å; C54-C63 CovalentContact SG-SG 2.04Å; C54-C63 PolarHBondContact SG-SG 2.9Å
64T61.8Low63.8Low82 Ų82124.7 Ų124.750%0.50360%0.601SS.*EExtended strand (participates in β ladder)trans-86.9146.5175.437.70000112.2I49 Y51I49-T64 HydrophobicContact CG2-CG2 4.24Å; Y51-T64 HydrophobicContact CD1-CG2 3.63Å; Y51-T64 HydrophobicContact CE1-CG2 3.29Å
65R64.6Low64.3Low165 Ų165128.1 Ų128.162%0.62360%0.603SS**EExtended strand (participates in β ladder)trans-137.6152.8163-86.9-163.8171.2-156.7-0.8111.1I49 Y50I49-R65 WeakPolarHBondContact CA-O 3.39Å; Y50-R65 HydrophobicContact CE1-CB 4.22Å; Y50-R65 PolarHBondContact N-O 2.69Å; Y50-R65 PolarHBondContact O-N 2.85Å; Y50-R65 VanDerWaalsContact O-O 3.1Å
66H70.9Confident64.8Low110 Ų110131 Ų13151%0.50960%0.598SS.*EExtended strand (participates in β ladder)trans-110.3151.6179.9-69.9-119.7000109.7D47 I49D47-H66 IonicContact OD1-ND1 3.97Å; D47-H66 IonicContact OD2-CE1 3.73Å; D47-H66 IonicContact OD2-CG 3.2Å; D47-H66 IonicContact OD2-ND1 2.72Å; D47-H66 PolarHBondContact OD2-ND1 2.71Å; I49-H66 VanDerWaalsContact CD1-CE1 3.48Å; I49-H66 WeakPolarHBondContact CD1-CE1 3.41Å
67R74.4Confident65.5Low166 Ų166125.6 Ų125.663%0.62658%0.575SS**EExtended strand (participates in β ladder)trans-149.9128.6174.7173.1177.3176.3175.31.2109.5D47 Q48 Y50 S69D47-R67 PolarHBondContact OD1-N 2.83Å; Q48-R67 WeakPolarHBondContact CB-O 3.41Å; Q48-R67 PolarHBondContact N-O 2.87Å; Q48-R67 PolarHBondContact O-N 2.84Å; Y50-R67 HydrophobicContact CE1-CB 4.04Å; R67-S69 PolarHBondContact O-N 2.84Å
68I72.7Confident66.4Low107 Ų107124.6 Ų124.655%0.54957%0.571SS.*EExtended strand (participates in β ladder)trans-72.5127.4171-57.6173.9000109.6P45 F46 Y70P45-I68 HydrophobicContact CB-CG2 3.77Å; F46-I68 WeakPolarHBondContact O-CA 3.46Å; I68-Y70 HydrophobicContact CG2-CE2 4.16Å
69S73.6Confident67.4Low23 Ų23124.1 Ų124.116%0.16156%0.558CS.*EExtended strand (participates in β ladder)trans-120.8160.4175.3-74.40000109.3P45 F46 Q48 R67P45-S69 CarbonylContact C-O 3.55Å; P45-S69 WeakPolarHBondContact CA-O 3.26Å; F46-S69 WeakPolarHBondContact CD1-O 3.39Å; F46-S69 PolarHBondContact N-O 3.02Å; F46-S69 PolarHBondContact O-N 2.87Å; Q48-S69 PolarHBondContact OE1-OG 2.89Å; R67-S69 PolarHBondContact O-N 2.84Å
70Y76.3Confident68.5Low157 Ų157121.4 Ų121.462%0.61655%0.546SS*.EExtended strand (participates in β ladder)trans-121.9144.8-176.7-67.6-101.5000111.4A43 H44 P45 I68A43-Y70 HydrophobicContact CB-CD1 4.24Å; H44-Y70 WeakPolarHBondContact O-CA 3.23Å; P45-Y70 HydrophobicContact CB-CD1 3.89Å; P45-Y70 HydrophobicContact CB-CE1 3.64Å; P45-Y70 HydrophobicContact CG-CD1 4.5Å; P45-Y70 HydrophobicContact CG-CE1 4.11Å; I68-Y70 HydrophobicContact CG2-CE2 4.16Å
71K72.2Confident69.1Low120 Ų120114.6 Ų114.652%0.52253%0.525SS..EExtended strand (participates in β ladder)trans-126.1149.3173.465.6179.3-178.1-1800111H44 F46H44-K71 HydrophobicContact CB-CG 4.34Å; H44-K71 PolarHBondContact N-O 2.94Å; H44-K71 PolarHBondContact O-N 2.77Å; F46-K71 HydrophobicContact CD1-CB 4.47Å; F46-K71 HydrophobicContact CD1-CD 4.41Å; F46-K71 HydrophobicContact CD1-CG 4.31Å; F46-K71 HydrophobicContact CE1-CB 4.28Å
72T74.4Confident69.7Low100 Ų100113.5 Ų113.561%0.61352%0.516SS*.EExtended strand (participates in β ladder)trans-77133.5178-47.40000111.1
73A71.1Confident70.8Confident24 Ų24112 Ų11220%0.19851%0.506CS..EExtended strand (participates in β ladder)trans-126.6170.2171.600000109.8S41 Y42 H44S41-A73 CarbonylContact C-O 3.49Å; S41-A73 VanDerWaalsContact CA-O 3.26Å; S41-A73 WeakPolarHBondContact CA-O 3.29Å; Y42-A73 HydrophobicContact CD1-CB 4.36Å; Y42-A73 HydrophobicContact CE1-CB 3.88Å; Y42-A73 PolarHBondContact N-O 2.05Å; Y42-A73 PolarHBondContact O-N 2.98Å; H44-A73 HydrophobicContact CB-CB 4.39Å
74Y70.4Confident71.3Confident149 Ų149118.4 Ų118.458%0.58453%0.525SS*.EExtended strand (participates in β ladder)trans-129150.9-177.9-62.6-92.4000112.3Q39 E40Q39-Y74 HydrophobicContact CG-CD1 4.11Å; Q39-Y74 HydrophobicContact CG-CG 4.42Å; E40-Y74 CarbonylContact O-C 3.52Å; E40-Y74 VanDerWaalsContact O-CA 3.23Å; E40-Y74 WeakPolarHBondContact O-CA 3.09Å
75R74.9Confident72Confident146 Ų146121.6 Ų121.655%0.55153%0.528SS*.EExtended strand (participates in β ladder)trans-135.8160.2172.667.6-179-169.8-177.33.4110.1Q39 E40 Y42Q39-R75 CarbonylContact C-O 3.53Å; Q39-R75 WeakPolarHBondContact CA-O 3.47Å; E40-R75 HydrophobicContact CB-CG 4.2Å; E40-R75 PolarHBondContact N-O 2.82Å; E40-R75 PolarHBondContact O-N 2.63Å; E40-R75 IonicContact OE2-CZ 3.61Å; E40-R75 IonicContact OE2-NE 2.77Å; E40-R75 PolarHBondContact OE2-NE 3.01Å; E40-R75 IonicContact OE2-NH2 3.34Å; E40-R75 PolarHBondContact OE2-NH2 2.78Å; Y42-R75 HydrophobicContact CD1-CG 4.45Å; Y42-R75 HydrophobicContact CE1-CB 4.43Å
76R70.6Confident72.6Confident200 Ų200116 Ų11676%0.75551%0.514SS*.EExtended strand (participates in β ladder)trans-99.4135.8171.5-67.6-179.2179173.8-0.6109.9V38V38-R76 WeakPolarHBondContact O-CA 3.1Å
77G70Confident73.1Confident25 Ų25115.3 Ų115.326%0.25851%0.511SS..EExtended strand (participates in β ladder)trans-127.4157.9172.600000110.9T37 V38T37-G77 CarbonylContact C-O 3.52Å; T37-G77 WeakPolarHBondContact CA-O 3.32Å; V38-G77 PolarHBondContact N-O 2.89Å; V38-G77 PolarHBondContact O-N 3.37Å
78L74.8Confident73.5Confident131 Ų131108 Ų10869%0.68649%0.485SS*.EExtended strand (participates in β ladder)trans-92.5130.9172.6-79.8154.6000109.5A35 T37A35-L78 HydrophobicContact CB-CD2 4.06Å; T37-L78 HydrophobicContact CG2-CD2 3.69Å; T37-L78 HydrophobicContact CG2-CG 4.23Å
79R72.1Confident74Confident155 Ų155104 Ų10459%0.58547%0.466SS*.EExtended strand (participates in β ladder)trans-119.4131.6172.8-107.4-176.1174.8-165.2-3109.7V36 V38V36-R79 PolarHBondContact N-O 2.85Å; V36-R79 PolarHBondContact O-N 2.82Å; V38-R79 HydrophobicContact CG2-CB 4.14Å
80T69.8Low74.3Confident87 Ų87108.5 Ų108.553%0.53450%0.495SS..EExtended strand (participates in β ladder)trans-77.2125.7174.2-35.70000109.8
81M66.6Low74.2Confident79 Ų79102.5 Ų102.539%0.38948%0.481SS..EExtended strand (participates in β ladder)trans-111.5163.8171.5-65.6-64.1-167.200109.2S33 Y34 V36S33-M81 CarbonylContact C-O 3.54Å; S33-M81 VanDerWaalsContact CA-O 3.32Å; S33-M81 WeakPolarHBondContact CA-O 3.43Å; Y34-M81 HydrophobicContact CD1-CB 4.16Å; Y34-M81 HydrophobicContact CE1-CB 3.65Å; Y34-M81 HydrophobicContact CE2-CB 4.19Å; Y34-M81 PolarHBondContact N-O 3.28Å; Y34-M81 PolarHBondContact O-N 3.31Å; V36-M81 HydrophobicContact CB-CG 4.36Å; V36-M81 HydrophobicContact CG2-CB 4.32Å; V36-M81 HydrophobicContact CG2-CG 3.88Å
82Y69.6Low74.8Confident155 Ų15599.2 Ų99.261%0.60847%0.466SS*.EExtended strand (participates in β ladder)trans-125.4139.8177.6-59-90.5000110.1E32E32-Y82 WeakPolarHBondContact O-CA 3.45Å
83R75.1Confident75.2Confident130 Ų13099.4 Ų99.449%0.49146%0.456SS..EExtended strand (participates in β ladder)trans-124.1145.7171.466180-173.1177.80.7110.5W31 E32 Y34W31-R83 WeakPolarHBondContact CA-O 3.31Å; E32-R83 HydrophobicContact CB-CG 4.22Å; E32-R83 PolarHBondContact N-O 3.02Å; E32-R83 PolarHBondContact O-N 2.84Å; E32-R83 IonicContact OE1-NH2 3.02Å; E32-R83 IonicContact OE2-CZ 2.66Å; E32-R83 IonicContact OE2-NE 3.92Å; E32-R83 PolarHBondContact OE2-NE 2.81Å; E32-R83 IonicContact OE2-NH2 3.8Å; E32-R83 PolarHBondContact OE2-NH2 3.16Å; Y34-R83 HydrophobicContact CD1-CB 4.36Å; Y34-R83 HydrophobicContact CD1-CG 4.12Å; Y34-R83 HydrophobicContact CE1-CB 3.93Å; Y34-R83 HydrophobicContact CE1-CG 4.18Å
84R71.3Confident75.6Confident176 Ų176104 Ų10466%0.66447%0.473SS*.EExtended strand (participates in β ladder)trans-88.1128.1174.7-169.1176.473.1167.53.7109.5H30 W31H30-R84 WeakPolarHBondContact O-CA 3.34Å; W31-R84 HydrophobicContact CD2-CB 4.28Å; W31-R84 HydrophobicContact CE3-CB 4.06Å; W31-R84 HydrophobicContact CH2-CB 4.08Å; W31-R84 HydrophobicContact CZ2-CB 4.28Å; W31-R84 HydrophobicContact CZ3-CB 3.97Å
85R76.9Confident75.8Confident149 Ų149101.3 Ų101.356%0.56247%0.469SS*.EExtended strand (participates in β ladder)trans-120.8136.4177.6-175174.7177.4-179.7-3.2109.5S29 H30 E32S29-R85 VanDerWaalsContact CA-O 3.29Å; S29-R85 WeakPolarHBondContact CA-O 3.24Å; H30-R85 PolarHBondContact N-O 2.8Å; H30-R85 PolarHBondContact O-N 2.89Å; E32-R85 IonicContact OE1-NH1 3.64Å
86S77.8Confident75.9Confident47 Ų4796.6 Ų96.633%0.32947%0.466SS..EExtended strand (participates in β ladder)trans-81.2147.7170.737.20000111C28C28-S86 WeakPolarHBondContact O-CA 3.46Å
87Q80.1Confident76Confident95 Ų9590.2 Ų90.244%0.44445%0.446SS..EExtended strand (participates in β ladder)trans-158.1159.6173.956.7175.573.100108.3C28C28-Q87 CarbonylContact C-O 3.57Å; C28-Q87 WeakPolarHBondContact CA-O 3.37Å; C28-Q87 PolarHBondContact N-O 2.95Å; C28-Q87 PolarHBondContact O-N 2.79Å
88C83.4Confident76.1Confident14 Ų1495.4 Ų95.410%0.09546%0.462CS..EExtended strand (participates in β ladder)trans-60.6146.3171.6-62.50000111.8C99C88-C99 WeakPolarHBondContact CA-SG 3.38Å; C88-C99 HydrophobicContact CB-CB 3.8Å; C88-C99 WeakPolarHBondContact CB-SG 3.02Å; C88-C99 WeakPolarHBondContact SG-CA 3.47Å; C88-C99 WeakPolarHBondContact SG-CB 3.44Å; C88-C99 CovalentContact SG-SG 2.04Å; C88-C99 PolarHBondContact SG-SG 2.74Å
89C83.4Confident76.4Confident22 Ų2289.6 Ų89.615%0.14943%0.433CS..PPolyproline II helixtrans-65.7156.5174-69.30000111.4N26 C28 G91 Y92N26-C89 WeakPolarHBondContact O-CB 3.33Å; N26-C89 PolarHBondContact O-N 3.08Å; N26-C89 PolarHBondContact O-SG 3.05Å; C28-C89 VanDerWaalsContact CA-SG 3.56Å; C28-C89 HydrophobicContact CB-CB 4.03Å; C28-C89 WeakPolarHBondContact CB-SG 3.48Å; C28-C89 PolarHBondContact N-SG 3.25Å; C28-C89 WeakPolarHBondContact SG-CA 3.45Å; C28-C89 WeakPolarHBondContact SG-CB 3.4Å; C28-C89 CovalentContact SG-SG 2.05Å; C28-C89 PolarHBondContact SG-SG 3.47Å; C89-G91 PolarHBondContact O-N 3.25Å; C89-Y92 HydrophobicContact CB-CD2 4.41Å; C89-Y92 PolarHBondContact O-N 3.49Å
90P79.9Confident76.7Confident117 Ų11784.9 Ų84.976%0.7642%0.418SS*.THydrogen-bonded Turntrans-52.7134.7176.8-25.935.2000111.8
91G74.3Confident77.3Confident31 Ų3181.8 Ų81.832%0.3240%0.4SS..THydrogen-bonded Turntrans87.81.1-172.700000114.9C89 L102 P115C89-G91 PolarHBondContact O-N 3.25Å; G91-L102 WeakPolarHBondContact O-CB 3.49Å; G91-L102 PolarHBondContact O-N 3.4Å; G91-P115 WeakPolarHBondContact O-CG 3.43Å
92Y84.1Confident77.9Confident52 Ų5282.5 Ų82.520%0.20441%0.405CS..EExtended strand (participates in β ladder)trans-124.4148.4174.1-64.3-108.7000110.9N26 C89 C99 I100 P101 P115N26-Y92 HydrophobicContact CB-CD1 3.91Å; N26-Y92 HydrophobicContact CB-CE1 3.78Å; N26-Y92 HydrophobicContact CB-CE2 4.49Å; N26-Y92 HydrophobicContact CB-CG 4.33Å; N26-Y92 WeakPolarHBondContact OD1-CE1 3.25Å; N26-Y92 PolarHBondContact OD1-OH 2.86Å; C89-Y92 HydrophobicContact CB-CD2 4.41Å; C89-Y92 PolarHBondContact O-N 3.49Å; Y92-C99 HydrophobicContact CD1-CB 4.27Å; Y92-I100 CarbonylContact C-O 3.55Å; Y92-I100 VanDerWaalsContact CA-O 3.24Å; Y92-I100 WeakPolarHBondContact CA-O 3.37Å; Y92-P101 HydrophobicContact CD1-CB 4.03Å; Y92-P101 HydrophobicContact CE1-CB 3.88Å; Y92-P101 HydrophobicContact CE1-CG 4.5Å; Y92-P115 HydrophobicContact CD2-CG 3.69Å; Y92-P115 HydrophobicContact CE2-CG 3.26Å
93Y83.8Confident78.5Confident103 Ų10376.1 Ų76.140%0.40438%0.382SS..EExtended strand (participates in β ladder)trans-117.3151.9175.175.7-85.7000112.3N95 C99 I100 L102Y93-N95 HydrophobicContact CD2-CB 4.45Å; Y93-N95 HydrophobicContact CE2-CB 4.04Å; Y93-C99 WeakPolarHBondContact O-CA 3.47Å; Y93-I100 HydrophobicContact CD1-CB 4.17Å; Y93-I100 HydrophobicContact CD1-CG2 4.42Å; Y93-I100 WeakPolarHBondContact CD1-O 3.14Å; Y93-I100 HydrophobicContact CE1-CB 3.72Å; Y93-I100 HydrophobicContact CE1-CG2 3.6Å; Y93-I100 HydrophobicContact CE2-CB 4.43Å; Y93-I100 PolarHBondContact N-O 2.99Å; Y93-I100 PolarHBondContact O-N 3.35Å; Y93-L102 HydrophobicContact CD1-CB 4.29Å; Y93-L102 HydrophobicContact CD1-CD1 3.97Å; Y93-L102 HydrophobicContact CE1-CD1 4.36Å
94E78.6Confident78.7Confident120 Ų12075.2 Ų75.256%0.56139%0.392SS*.EExtended strand (participates in β ladder)trans-82.2122.2-176.9-179172170.600110.4L20L20-E94 HydrophobicContact CD1-CG 4.29Å; L20-E94 HydrophobicContact CD2-CG 4.11Å; L20-E94 HydrophobicContact CG-CG 4.29Å
95N75.4Confident79Confident93 Ų9373.7 Ų73.750%0.49739%0.392SS..EExtended strand (participates in β ladder)trans-136.683.3175.8-171.412.5000110.3Y93 F98 I100Y93-N95 HydrophobicContact CD2-CB 4.45Å; Y93-N95 HydrophobicContact CE2-CB 4.04Å; N95-F98 PolarHBondContact N-O 2.9Å; N95-I100 HydrophobicContact CB-CD1 3.64Å; N95-I100 HydrophobicContact CB-CG1 4.15Å; N95-I100 VanDerWaalsContact ND2-CD1 3.32Å; N95-I100 WeakPolarHBondContact ND2-CD1 3.42Å
96G75.4Confident79.1Confident47 Ų4774.7 Ų74.749%0.48540%0.403SS..THydrogen-bonded Turntrans71.3-135-168.600000110.9F98G96-F98 PolarHBondContact O-N 2.04Å
97D73.2Confident79.5Confident66 Ų6673.2 Ų73.235%0.35339%0.393SS..THydrogen-bonded Turntrans-76.1-3.4-175.5-60.3-35.4000114.3L18L18-D97 WeakPolarHBondContact CB-OD1 3.04Å
98F72.1Confident79.8Confident135 Ų13572.7 Ų72.759%0.59240%0.396SS*.EExtended strand (participates in β ladder)trans-119.2148.5-169.9-58.5-79.9000113.3N95 G96N95-F98 PolarHBondContact N-O 2.9Å; G96-F98 PolarHBondContact O-N 2.04Å
99C82.3Confident79.8Confident9 Ų975.2 Ų75.26%0.06141%0.406CS..EExtended strand (participates in β ladder)trans-97.1111.4169.4-68.40000110.6N26 V27 C88 Y92 Y93N26-C99 HydrophobicContact CB-CB 4.01Å; V27-C99 VanDerWaalsContact CG2-SG 3.6Å; C88-C99 WeakPolarHBondContact CA-SG 3.38Å; C88-C99 HydrophobicContact CB-CB 3.8Å; C88-C99 WeakPolarHBondContact CB-SG 3.02Å; C88-C99 WeakPolarHBondContact SG-CA 3.47Å; C88-C99 WeakPolarHBondContact SG-CB 3.44Å; C88-C99 CovalentContact SG-SG 2.04Å; C88-C99 PolarHBondContact SG-SG 2.74Å; Y92-C99 HydrophobicContact CD1-CB 4.27Å; Y93-C99 WeakPolarHBondContact O-CA 3.47Å
100I78.5Confident79.9Confident55 Ų5575.4 Ų75.428%0.28241%0.412SS..EExtended strand (participates in β ladder)trans-92.8133.7179.9-59.9-175.4000109.1Y92 Y93 N95 L102Y92-I100 CarbonylContact C-O 3.55Å; Y92-I100 VanDerWaalsContact CA-O 3.24Å; Y92-I100 WeakPolarHBondContact CA-O 3.37Å; Y93-I100 HydrophobicContact CD1-CB 4.17Å; Y93-I100 HydrophobicContact CD1-CG2 4.42Å; Y93-I100 WeakPolarHBondContact CD1-O 3.14Å; Y93-I100 HydrophobicContact CE1-CB 3.72Å; Y93-I100 HydrophobicContact CE1-CG2 3.6Å; Y93-I100 HydrophobicContact CE2-CB 4.43Å; Y93-I100 PolarHBondContact N-O 2.99Å; Y93-I100 PolarHBondContact O-N 3.35Å; N95-I100 HydrophobicContact CB-CD1 3.64Å; N95-I100 HydrophobicContact CB-CG1 4.15Å; N95-I100 VanDerWaalsContact ND2-CD1 3.32Å; N95-I100 WeakPolarHBondContact ND2-CD1 3.42Å; I100-L102 PolarHBondContact O-N 2.96Å
101P80.8Confident80.1Confident23 Ų2378 Ų7815%0.14941%0.407CS..EExtended strand (participates in β ladder)trans-63.9136.5176.827.3-35.2000111Y92 C112Y92-P101 HydrophobicContact CD1-CB 4.03Å; Y92-P101 HydrophobicContact CE1-CB 3.88Å; Y92-P101 HydrophobicContact CE1-CG 4.5Å; P101-C112 HydrophobicContact CG-CB 4.46Å
102L79.4Confident80.7Confident93 Ų9378.3 Ų78.349%0.48740%0.403SS..PPolyproline II helixtrans-98.8118.4173.4-169.273.6000108.1G91 Y93 I100 P115 D116G91-L102 WeakPolarHBondContact O-CB 3.49Å; G91-L102 PolarHBondContact O-N 3.4Å; Y93-L102 HydrophobicContact CD1-CB 4.29Å; Y93-L102 HydrophobicContact CD1-CD1 3.97Å; Y93-L102 HydrophobicContact CE1-CD1 4.36Å; I100-L102 PolarHBondContact O-N 2.96Å; L102-P115 WeakPolarHBondContact O-CA 3.41Å; L102-D116 PolarHBondContact O-N 3.4Å
103C83.5Confident80.7Confident21 Ų2179.1 Ų79.114%0.14241%0.414CS..PPolyproline II helixtrans-93.6134165.2-71.20000107.4E105 C112 T117C103-E105 CarbonylContact C-O 3.56Å; C103-E105 VanDerWaalsContact CB-O 3.25Å; C103-E105 WeakPolarHBondContact CB-O 3.33Å; C103-C112 HydrophobicContact CB-CB 3.99Å; C103-C112 WeakPolarHBondContact CB-SG 3.48Å; C103-C112 PolarHBondContact N-SG 3.34Å; C103-C112 WeakPolarHBondContact SG-CB 3.34Å; C103-C112 CovalentContact SG-SG 2.05Å; C103-C112 PolarHBondContact SG-SG 2.87Å; C103-T117 PolarHBondContact SG-N 3.22Å; C103-T117 VanDerWaalsContact SG-N 3.4Å
104T79.4Confident80.6Confident112 Ų11276.1 Ų76.169%0.68741%0.408SS*.SBendtrans-67.9-35.3-178.442.60000112.9D116T104-D116 VanDerWaalsContact CB-OD1 3.31Å; T104-D116 WeakPolarHBondContact CB-OD1 3.32Å; T104-D116 VanDerWaalsContact CG2-OD1 3.32Å; T104-D116 WeakPolarHBondContact CG2-OD1 3.45Å; T104-D116 PolarHBondContact N-OD1 2.91Å; T104-D116 PolarHBondContact OG1-OD1 3.46Å
105E75.9Confident80.8Confident143 Ų14372.1 Ų72.167%0.66839%0.392SS*.SBendtrans-101.9149.3164.5-60.2-63.1163.400109.9C103C103-E105 CarbonylContact C-O 3.56Å; C103-E105 VanDerWaalsContact CB-O 3.25Å; C103-E105 WeakPolarHBondContact CB-O 3.33Å
106E79.9Confident81.1Confident171 Ų17172.4 Ų72.480%0.79939%0.393SS*.  trans-80.3132.6-177.8-172.6167-15500111.9V108E106-V108 WeakPolarHBondContact O-CG2 3.49Å; E106-V108 PolarHBondContact O-N 2.87Å
107C86.6Confident81.5Confident16 Ų1673 Ų7311%0.10839%0.388CS..  trans-73.480.8-176.3-57.70000112.5H109 G110 C112 C118 D128C107-H109 PolarHBondContact O-N 2.75Å; C107-G110 PolarHBondContact O-N 2.85Å; C107-G110 VanDerWaalsContact O-N 3.15Å; C107-C112 PolarHBondContact SG-N 3.34Å; C107-C112 VanDerWaalsContact SG-N 3.41Å; C107-C118 WeakPolarHBondContact CA-SG 3.22Å; C107-C118 HydrophobicContact CB-CB 3.72Å; C107-C118 WeakPolarHBondContact CB-SG 3.36Å; C107-C118 VanDerWaalsContact SG-CA 3.53Å; C107-C118 WeakPolarHBondContact SG-CB 3.45Å; C107-C118 CovalentContact SG-SG 2.03Å; C107-C118 PolarHBondContact SG-SG 2.05Å; C107-D128 CarbonylContact C-O 3.54Å; C107-D128 VanDerWaalsContact CA-O 3.32Å; C107-D128 WeakPolarHBondContact CA-O 3.37Å
108V85.1Confident82.2Confident84 Ų8470.4 Ų70.451%0.50938%0.375SS..THydrogen-bonded Turntrans-49.6-50.4-165.7-169.30000113.8E106 D128E106-V108 WeakPolarHBondContact O-CG2 3.49Å; E106-V108 PolarHBondContact O-N 2.87Å; V108-D128 PolarHBondContact N-O 2.99Å
109H84.9Confident82.9Confident66 Ų6668 Ų6831%0.30637%0.365SS..THydrogen-bonded Turntrans-122.456.9175-64.1-64.8000111C107 C120 E121 W124 C129C107-H109 PolarHBondContact O-N 2.75Å; H109-C120 WeakPolarHBondContact O-CA 3.49Å; H109-E121 PolarHBondContact O-N 3.41Å; H109-W124 HydrophobicContact CB-CB 3.99Å; H109-W124 HydrophobicContact CB-CD2 3.6Å; H109-W124 HydrophobicContact CB-CE3 4.19Å; H109-W124 HydrophobicContact CB-CG 3.46Å; H109-W124 VanDerWaalsContact CB-CG 3.46Å; H109-W124 AromaticContact CD2-CD2 3.53Å; H109-W124 AromaticContact CD2-CE2 3.52Å; H109-W124 AromaticContact CD2-CE3 3.45Å; H109-W124 VanDerWaalsContact CD2-CE3 3.45Å; H109-W124 AromaticContact CD2-CH2 3.44Å; H109-W124 VanDerWaalsContact CD2-CH2 3.44Å; H109-W124 WeakPolarHBondContact CD2-CH2 3.08Å; H109-W124 AromaticContact CD2-CZ2 3.5Å; H109-W124 AromaticContact CD2-CZ3 3.41Å; H109-W124 VanDerWaalsContact CD2-CZ3 3.41Å; H109-W124 WeakPolarHBondContact CD2-CZ3 3.32Å; H109-W124 AromaticContact CG-CD2 3.64Å; H109-W124 AromaticContact CG-CE2 3.55Å; H109-W124 AromaticContact CG-CZ2 3.9Å; H109-W124 AromaticContact CG-NE1 3.83Å; H109-W124 AromaticContact NE2-CH2 3.53Å; H109-W124 AromaticContact NE2-CZ2 3.62Å; H109-W124 AromaticContact NE2-CZ3 3.93Å; H109-C129 WeakPolarHBondContact O-CB 3.41Å
110G83.7Confident83.3Confident27 Ų2767.6 Ų67.628%0.27836%0.363SS..EExtended strand (participates in β ladder)trans-171.2-158.4178.900000113.1C107 H119C107-G110 PolarHBondContact O-N 2.85Å; C107-G110 VanDerWaalsContact O-N 3.15Å; G110-H119 CarbonylContact C-O 3.53Å; G110-H119 WeakPolarHBondContact CA-O 3.32Å
111R85.6Confident83.6Confident171 Ų17170.5 Ų70.565%0.64538%0.375SS*.EExtended strand (participates in β ladder)trans-139.7142.217362.2-177.3-178.9177.9-0.8111.2V113 C118 H119R111-V113 HydrophobicContact CG-CG1 4.07Å; R111-V113 PolarHBondContact O-N 3.04Å; R111-C118 CarbonylContact O-C 3.56Å; R111-H119 HydrophobicContact CG-CB 4.4Å; R111-H119 PolarHBondContact N-O 2.03Å; R111-H119 PolarHBondContact O-N 2.88Å
112C86.6Confident83.9Confident37 Ų3772.5 Ų72.525%0.2539%0.388CS..EExtended strand (participates in β ladder)trans-66.9124.9172.6-163.50000109.1P101 C103 C107 S114P101-C112 HydrophobicContact CG-CB 4.46Å; C103-C112 HydrophobicContact CB-CB 3.99Å; C103-C112 WeakPolarHBondContact CB-SG 3.48Å; C103-C112 PolarHBondContact N-SG 3.34Å; C103-C112 WeakPolarHBondContact SG-CB 3.34Å; C103-C112 CovalentContact SG-SG 2.05Å; C103-C112 PolarHBondContact SG-SG 2.87Å; C107-C112 PolarHBondContact SG-N 3.34Å; C107-C112 VanDerWaalsContact SG-N 3.41Å; C112-S114 PolarHBondContact SG-O 3.13Å; C112-S114 VanDerWaalsContact SG-O 3.34Å
113V83.8Confident83.9Confident70 Ų7068.4 Ų68.442%0.42437%0.368SS..EExtended strand (participates in β ladder)trans-115.1-24-177.6-68.60000113.5R111 T117 H119R111-V113 HydrophobicContact CG-CG1 4.07Å; R111-V113 PolarHBondContact O-N 3.04Å; V113-T117 HydrophobicContact CG2-CG2 4.12Å; V113-T117 WeakPolarHBondContact CG2-O 3.48Å; V113-T117 PolarHBondContact N-O 3.34Å; V113-H119 HydrophobicContact CG1-CB 3.6Å; V113-H119 HydrophobicContact CG2-CB 4.04Å
114S82.3Confident84.1Confident40 Ų4071.3 Ų71.328%0.2838%0.376SS..EExtended strand (participates in β ladder)trans-150.3166.7167.545.60000107.6C112 D116 T117C112-S114 PolarHBondContact SG-O 3.13Å; C112-S114 VanDerWaalsContact SG-O 3.34Å; S114-D116 PolarHBondContact O-N 3.14Å; S114-T117 WeakPolarHBondContact O-CA 3.03Å; S114-T117 WeakPolarHBondContact O-CB 3.12Å; S114-T117 PolarHBondContact O-N 2.96Å; S114-T117 WeakPolarHBondContact OG-CB 3.03Å; S114-T117 WeakPolarHBondContact OG-CG2 3.06Å; S114-T117 PolarHBondContact OG-OG1 3.03Å
115P82.6Confident84.4Confident36 Ų3666 Ų6623%0.23434%0.344CS..THydrogen-bonded Turntrans-54.3135-176.9-24.634000111.1G91 Y92 L102 T117G91-P115 WeakPolarHBondContact O-CG 3.43Å; Y92-P115 HydrophobicContact CD2-CG 3.69Å; Y92-P115 HydrophobicContact CE2-CG 3.26Å; L102-P115 WeakPolarHBondContact O-CA 3.41Å; P115-T117 PolarHBondContact O-N 2.64Å; P115-T117 PolarHBondContact O-OG1 3.21Å
116D81.4Confident84.7Confident98 Ų9860.9 Ų60.952%0.52433%0.33SS..THydrogen-bonded Turntrans49.427.6-175.9-55.4-46.1000114.5L102 T104 S114L102-D116 PolarHBondContact O-N 3.4Å; T104-D116 VanDerWaalsContact CB-OD1 3.31Å; T104-D116 WeakPolarHBondContact CB-OD1 3.32Å; T104-D116 VanDerWaalsContact CG2-OD1 3.32Å; T104-D116 WeakPolarHBondContact CG2-OD1 3.45Å; T104-D116 PolarHBondContact N-OD1 2.91Å; T104-D116 PolarHBondContact OG1-OD1 3.46Å; S114-D116 PolarHBondContact O-N 3.14Å
117T84.1Confident84.8Confident59 Ų5958.2 Ų58.236%0.36233%0.327SS..EExtended strand (participates in β ladder)trans-129.8100.1-177.7-42.10000111C103 V113 S114 P115C103-T117 PolarHBondContact SG-N 3.22Å; C103-T117 VanDerWaalsContact SG-N 3.4Å; V113-T117 HydrophobicContact CG2-CG2 4.12Å; V113-T117 WeakPolarHBondContact CG2-O 3.48Å; V113-T117 PolarHBondContact N-O 3.34Å; S114-T117 WeakPolarHBondContact O-CA 3.03Å; S114-T117 WeakPolarHBondContact O-CB 3.12Å; S114-T117 PolarHBondContact O-N 2.96Å; S114-T117 WeakPolarHBondContact OG-CB 3.03Å; S114-T117 WeakPolarHBondContact OG-CG2 3.06Å; S114-T117 PolarHBondContact OG-OG1 3.03Å; P115-T117 PolarHBondContact O-N 2.64Å; P115-T117 PolarHBondContact O-OG1 3.21Å
118C87.6Confident84.8Confident13 Ų1359.4 Ų59.49%0.08833%0.332CS..EExtended strand (participates in β ladder)trans-81.1151.9171.7-60.50000112.1C107 R111 P127 C129 H141C107-C118 WeakPolarHBondContact CA-SG 3.22Å; C107-C118 HydrophobicContact CB-CB 3.72Å; C107-C118 WeakPolarHBondContact CB-SG 3.36Å; C107-C118 VanDerWaalsContact SG-CA 3.53Å; C107-C118 WeakPolarHBondContact SG-CB 3.45Å; C107-C118 CovalentContact SG-SG 2.03Å; C107-C118 PolarHBondContact SG-SG 2.05Å; R111-C118 CarbonylContact O-C 3.56Å; C118-P127 WeakPolarHBondContact CB-O 3Å; C118-C129 WeakPolarHBondContact CB-SG 3.45Å; C118-H141 PolarHBondContact O-CE1 3.07Å
119H88Confident84.9Confident83 Ų8355.4 Ų55.438%0.38431%0.308SS..EExtended strand (participates in β ladder)trans-116.9110.5166.3-176.791000109.4G110 R111 V113 H141G110-H119 CarbonylContact C-O 3.53Å; G110-H119 WeakPolarHBondContact CA-O 3.32Å; R111-H119 HydrophobicContact CG-CB 4.4Å; R111-H119 PolarHBondContact N-O 2.03Å; R111-H119 PolarHBondContact O-N 2.88Å; V113-H119 HydrophobicContact CG1-CB 3.6Å; V113-H119 HydrophobicContact CG2-CB 4.04Å; H119-H141 AromaticContact CG-NE2 3.85Å; H119-H141 AromaticContact ND1-NE2 3.51Å
120C89.5Confident84.9Confident2 Ų255 Ų551%0.01431%0.313CS..EExtended strand (participates in β ladder)trans-80.7148.4-169.9-480000113.7H109 W124 C129 P140 H141H109-C120 WeakPolarHBondContact O-CA 3.49Å; C120-W124 HydrophobicContact CB-CB 4.27Å; C120-W124 WeakPolarHBondContact CB-O 3.19Å; C120-C129 WeakPolarHBondContact CA-SG 3.02Å; C120-C129 HydrophobicContact CB-CB 3.64Å; C120-C129 WeakPolarHBondContact CB-SG 3.44Å; C120-C129 PolarHBondContact N-SG 3.35Å; C120-C129 WeakPolarHBondContact SG-CA 3.48Å; C120-C129 WeakPolarHBondContact SG-CB 3.46Å; C120-C129 CovalentContact SG-SG 2.03Å; C120-C129 PolarHBondContact SG-SG 2.03Å; C120-P140 WeakPolarHBondContact O-CB 3.47Å; C120-H141 PolarHBondContact N-CE1 3.27Å; C120-H141 PolarHBondContact N-NE2 3.48Å
121E85.6Confident84.9Confident116 Ų11656.4 Ų56.454%0.54232%0.318SS..PPolyproline II helixtrans-71.7157.1170.9-61-165.2136.900111.4H109 G123 W124H109-E121 PolarHBondContact O-N 3.41Å; E121-G123 PolarHBondContact O-N 3.43Å; E121-W124 PolarHBondContact O-N 2.72Å; E121-W124 VanDerWaalsContact O-N 3.08Å
122P85.9Confident84.8Confident65 Ų6550.3 Ų50.342%0.42231%0.309SS..THydrogen-bonded Turntrans-60126.7180-24.635.7000112.8P140 I157P122-P140 HydrophobicContact CG-CB 4.45Å; P122-I157 HydrophobicContact CB-CG2 4.09Å
123G80.9Confident84.8Confident6 Ų649.6 Ų49.66%0.06230%0.304CS..THydrogen-bonded Turntrans101.3-5.4-172.900000114.6E121 G132 C133 G139 P156E121-G123 PolarHBondContact O-N 3.43Å; G123-G132 WeakPolarHBondContact O-CA 3.01Å; G123-C133 PolarHBondContact O-N 2.82Å; G123-C133 PolarHBondContact O-SG 2.9Å; G123-G139 PolarHBondContact N-O 3.21Å; G123-P156 WeakPolarHBondContact CA-O 3.45Å
124W87Confident84.7Confident82 Ų8252.1 Ų52.131%0.31132%0.315SS..EExtended strand (participates in β ladder)trans-124.9153.1179.5-58.794.1000112.6H109 C120 E121 S131 H141H109-W124 HydrophobicContact CB-CB 3.99Å; H109-W124 HydrophobicContact CB-CD2 3.6Å; H109-W124 HydrophobicContact CB-CE3 4.19Å; H109-W124 HydrophobicContact CB-CG 3.46Å; H109-W124 VanDerWaalsContact CB-CG 3.46Å; H109-W124 AromaticContact CD2-CD2 3.53Å; H109-W124 AromaticContact CD2-CE2 3.52Å; H109-W124 AromaticContact CD2-CE3 3.45Å; H109-W124 VanDerWaalsContact CD2-CE3 3.45Å; H109-W124 AromaticContact CD2-CH2 3.44Å; H109-W124 VanDerWaalsContact CD2-CH2 3.44Å; H109-W124 WeakPolarHBondContact CD2-CH2 3.08Å; H109-W124 AromaticContact CD2-CZ2 3.5Å; H109-W124 AromaticContact CD2-CZ3 3.41Å; H109-W124 VanDerWaalsContact CD2-CZ3 3.41Å; H109-W124 WeakPolarHBondContact CD2-CZ3 3.32Å; H109-W124 AromaticContact CG-CD2 3.64Å; H109-W124 AromaticContact CG-CE2 3.55Å; H109-W124 AromaticContact CG-CZ2 3.9Å; H109-W124 AromaticContact CG-NE1 3.83Å; H109-W124 AromaticContact NE2-CH2 3.53Å; H109-W124 AromaticContact NE2-CZ2 3.62Å; H109-W124 AromaticContact NE2-CZ3 3.93Å; C120-W124 HydrophobicContact CB-CB 4.27Å; C120-W124 WeakPolarHBondContact CB-O 3.19Å; E121-W124 PolarHBondContact O-N 2.72Å; E121-W124 VanDerWaalsContact O-N 3.08Å; W124-S131 CarbonylContact C-O 3.52Å; W124-S131 WeakPolarHBondContact CA-O 3.12Å; W124-H141 VanDerWaalsContact O-CA 3.23Å; W124-H141 WeakPolarHBondContact O-CA 3.43Å; W124-H141 PolarHBondContact O-N 2.74Å
125G85.1Confident84.3Confident1 Ų153.6 Ų53.61%0.0133%0.325CS..EExtended strand (participates in β ladder)trans-161.1-168.4179.800000112C129 S131G125-C129 CarbonylContact O-C 3.54Å; G125-C129 WeakPolarHBondContact O-CA 3.44Å; G125-S131 PolarHBondContact N-O 3.46Å; G125-S131 PolarHBondContact O-N 3.42Å; G125-S131 VanDerWaalsContact O-N 3.17Å; G125-S131 VanDerWaalsContact O-O 3.08Å; G125-S131 PolarHBondContact O-OG 3.21Å
126G82.9Confident84.1Confident36 Ų3656 Ų5637%0.37134%0.336SS..SBendtrans87.2167.3-164.700000111.8D128 C129 S131G126-D128 VanDerWaalsContact C-N 3.28Å; G126-D128 PolarHBondContact O-N 3.17Å; G126-C129 PolarHBondContact O-N 3.37Å; G126-S131 PolarHBondContact N-OG 3.15Å
127P81.4Confident84.4Confident115 Ų11554.5 Ų54.575%0.74733%0.326SS*.THydrogen-bonded Turntrans-67.4-28.9-172.228.3-35.2000113.6C118C118-P127 WeakPolarHBondContact CB-O 3Å
128D86.1Confident84.5Confident41 Ų4155.3 Ų55.322%0.21932%0.322CS..THydrogen-bonded Turntrans-104.4-0.9-179.262.1-13.7000112.8C107 V108 G126 S130C107-D128 CarbonylContact C-O 3.54Å; C107-D128 VanDerWaalsContact CA-O 3.32Å; C107-D128 WeakPolarHBondContact CA-O 3.37Å; V108-D128 PolarHBondContact N-O 2.99Å; G126-D128 VanDerWaalsContact C-N 3.28Å; G126-D128 PolarHBondContact O-N 3.17Å; D128-S130 PolarHBondContact O-N 3.32Å; D128-S130 PolarHBondContact OD1-N 2.79Å; D128-S130 PolarHBondContact OD1-OG 2.92Å; D128-S130 WeakPolarHBondContact OD2-CB 3.45Å; D128-S130 PolarHBondContact OD2-OG 3.39Å
129C87.7Confident84.3Confident0 Ų054.7 Ų54.70%032%0.318CS..SBendtrans59.624.3-171.1-49.10000115.2H109 C118 C120 G125 G126H109-C129 WeakPolarHBondContact O-CB 3.41Å; C118-C129 WeakPolarHBondContact CB-SG 3.45Å; C120-C129 WeakPolarHBondContact CA-SG 3.02Å; C120-C129 HydrophobicContact CB-CB 3.64Å; C120-C129 WeakPolarHBondContact CB-SG 3.44Å; C120-C129 PolarHBondContact N-SG 3.35Å; C120-C129 WeakPolarHBondContact SG-CA 3.48Å; C120-C129 WeakPolarHBondContact SG-CB 3.46Å; C120-C129 CovalentContact SG-SG 2.03Å; C120-C129 PolarHBondContact SG-SG 2.03Å; G125-C129 CarbonylContact O-C 3.54Å; G125-C129 WeakPolarHBondContact O-CA 3.44Å; G126-C129 PolarHBondContact O-N 3.37Å
130S84.8Confident84.1Confident58 Ų5853 Ų5341%0.40631%0.314SS..  trans-83.3-19178.867.90000114.3D128D128-S130 PolarHBondContact O-N 3.32Å; D128-S130 PolarHBondContact OD1-N 2.79Å; D128-S130 PolarHBondContact OD1-OG 2.92Å; D128-S130 WeakPolarHBondContact OD2-CB 3.45Å; D128-S130 PolarHBondContact OD2-OG 3.39Å
131S84.3Confident83.9Confident56 Ų5656.7 Ų56.739%0.39233%0.331SS..EExtended strand (participates in β ladder)trans-92.7125.9-178.963.70000112.1W124 G125 G126W124-S131 CarbonylContact C-O 3.52Å; W124-S131 WeakPolarHBondContact CA-O 3.12Å; G125-S131 PolarHBondContact N-O 3.46Å; G125-S131 PolarHBondContact O-N 3.42Å; G125-S131 VanDerWaalsContact O-N 3.17Å; G125-S131 VanDerWaalsContact O-O 3.08Å; G125-S131 PolarHBondContact O-OG 3.21Å; G126-S131 PolarHBondContact N-OG 3.15Å
132G84.1Confident83.9Confident43 Ų4352.2 Ų52.244%0.44331%0.313SS..EExtended strand (participates in β ladder)trans-73.1152.816900000111.1G123G123-G132 WeakPolarHBondContact O-CA 3.01Å
133C85.3Confident83.8Confident21 Ų2153.1 Ų53.114%0.14232%0.321CS..PPolyproline II helixtrans-67.7134.1-177-54.60000113.7G123 H137 C142 P156G123-C133 PolarHBondContact O-N 2.82Å; G123-C133 PolarHBondContact O-SG 2.9Å; C133-H137 VanDerWaalsContact CB-O 3.31Å; C133-H137 WeakPolarHBondContact CB-O 3.27Å; C133-C142 WeakPolarHBondContact CA-SG 3.31Å; C133-C142 HydrophobicContact CB-CB 3.76Å; C133-C142 WeakPolarHBondContact CB-SG 3.47Å; C133-C142 WeakPolarHBondContact SG-CA 3.01Å; C133-C142 WeakPolarHBondContact SG-CB 3.36Å; C133-C142 CovalentContact SG-SG 2.03Å; C133-C142 PolarHBondContact SG-SG 3.03Å; C133-P156 HydrophobicContact CB-CB 3.91Å
134D81.7Confident83.9Confident124 Ų12455.9 Ų55.966%0.66333%0.334SS*.PPolyproline II helixtrans-58.2159.4169.2-68.6-49.7000112.3D136 H137D134-D136 PolarHBondContact O-N 3.02Å; D134-H137 PolarHBondContact O-N 3.29Å; D134-H137 VanDerWaalsContact O-O 3.11Å
135S73.8Confident83.8Confident71 Ų7160 Ų6050%0.49735%0.35SS..THydrogen-bonded Turntrans-59.7-8.3-178.158.80000116.6C154S135-C154 PolarHBondContact O-SG 3.37Å
136D79.6Confident83.8Confident85 Ų8561 Ų6146%0.45536%0.356SS..THydrogen-bonded Turntrans-99.6-5.5176.9-90.28.8000113.1D134 R145 C146D134-D136 PolarHBondContact O-N 3.02Å; D136-R145 WeakPolarHBondContact O-CA 3.31Å; D136-R145 WeakPolarHBondContact O-CG 3.35Å; D136-C146 VanDerWaalsContact C-SG 3.55Å; D136-C146 WeakPolarHBondContact O-CB 3.33Å; D136-C146 PolarHBondContact O-N 2.03Å
137H86.4Confident84Confident67 Ų6765.7 Ų65.731%0.3137%0.368SS..EExtended strand (participates in β ladder)trans-139.4152.9-169-66101000114.2C133 D134 C142 N144 C146C133-H137 VanDerWaalsContact CB-O 3.31Å; C133-H137 WeakPolarHBondContact CB-O 3.27Å; D134-H137 PolarHBondContact O-N 3.29Å; D134-H137 VanDerWaalsContact O-O 3.11Å; H137-C142 HydrophobicContact CB-CB 4.01Å; H137-C142 WeakPolarHBondContact CB-O 3.47Å; H137-N144 CarbonylContact C-O 3.38Å; H137-N144 VanDerWaalsContact CA-O 3.31Å; H137-N144 WeakPolarHBondContact CA-O 3.23Å; H137-C146 PolarHBondContact N-SG 2.91Å
138W88Confident84.2Confident76 Ų7661.6 Ų61.629%0.28834%0.342SS..EExtended strand (participates in β ladder)trans-156.1168.4-176.171.8-80.1000114.5C142 S143 N144 R145 P156 G159W138-C142 CarbonylContact O-C 3.44Å; W138-S143 PolarHBondContact O-N 3.25Å; W138-N144 HydrophobicContact CD2-CB 3.84Å; W138-N144 VanDerWaalsContact CE2-CB 3.46Å; W138-N144 HydrophobicContact CG-CB 4.03Å; W138-N144 HydrophobicContact CZ2-CB 3.94Å; W138-N144 PolarHBondContact N-O 2.99Å; W138-N144 WeakPolarHBondContact O-CB 3.33Å; W138-N144 PolarHBondContact O-N 2.91Å; W138-N144 PolarHBondContact O-ND2 3.13Å; W138-N144 VanDerWaalsContact O-ND2 3.08Å; W138-R145 PolarHBondContact NE1-O 3.47Å; W138-P156 CarbonylContact C-O 3.57Å; W138-P156 WeakPolarHBondContact CA-O 3.44Å; W138-P156 WeakPolarHBondContact CB-O 3.37Å; W138-G159 VanDerWaalsContact CE3-N 3.31Å; W138-G159 VanDerWaalsContact CG-CA 3.46Å
139G83.4Confident83.9Confident1 Ų163.5 Ų63.51%0.0135%0.35CS..SBendtrans82.2-170.4-179.700000112.7G123 C142 P156G123-G139 PolarHBondContact N-O 3.21Å; G139-C142 PolarHBondContact O-N 3.27Å; G139-P156 PolarHBondContact N-O 2.9Å
140P83.4Confident83.5Confident46 Ų4667.2 Ų67.230%0.29937%0.369SS..G310 helixtrans-68.6140.5179.329.4-34.6000110.2C120 P122 C142 S143C120-P140 WeakPolarHBondContact O-CB 3.47Å; P122-P140 HydrophobicContact CG-CB 4.45Å; P140-C142 PolarHBondContact O-N 3.15Å; P140-C142 VanDerWaalsContact O-N 3.15Å; P140-S143 WeakPolarHBondContact O-CB 3.38Å; P140-S143 PolarHBondContact O-N 3.08Å; P140-S143 PolarHBondContact O-OG 2.02Å
141H84.2Confident82.9Confident80 Ų8067.8 Ų67.837%0.3738%0.384SS..G310 helixtrans5817.1-172.6-58.9-96.8000114.2C118 H119 C120 W124 S143C118-H141 PolarHBondContact O-CE1 3.07Å; H119-H141 AromaticContact CG-NE2 3.85Å; H119-H141 AromaticContact ND1-NE2 3.51Å; C120-H141 PolarHBondContact N-CE1 3.27Å; C120-H141 PolarHBondContact N-NE2 3.48Å; W124-H141 VanDerWaalsContact O-CA 3.23Å; W124-H141 WeakPolarHBondContact O-CA 3.43Å; W124-H141 PolarHBondContact O-N 2.74Å; H141-S143 PolarHBondContact O-N 3.29Å
142C85.3Confident82.6Confident23 Ų2365.7 Ų65.716%0.15537%0.371CS..G310 helixtrans52.528-173-500000113.5C133 H137 W138 G139 P140 N144C133-C142 WeakPolarHBondContact CA-SG 3.31Å; C133-C142 HydrophobicContact CB-CB 3.76Å; C133-C142 WeakPolarHBondContact CB-SG 3.47Å; C133-C142 WeakPolarHBondContact SG-CA 3.01Å; C133-C142 WeakPolarHBondContact SG-CB 3.36Å; C133-C142 CovalentContact SG-SG 2.03Å; C133-C142 PolarHBondContact SG-SG 3.03Å; H137-C142 HydrophobicContact CB-CB 4.01Å; H137-C142 WeakPolarHBondContact CB-O 3.47Å; W138-C142 CarbonylContact O-C 3.44Å; G139-C142 PolarHBondContact O-N 3.27Å; P140-C142 PolarHBondContact O-N 3.15Å; P140-C142 VanDerWaalsContact O-N 3.15Å; C142-N144 VanDerWaalsContact C-N 3.3Å; C142-N144 PolarHBondContact O-N 2.82Å
143S85.4Confident82.5Confident84 Ų8468.7 Ų68.759%0.58738%0.376SS*.  trans-73.2-15-166.552.80000115W138 P140 H141W138-S143 PolarHBondContact O-N 3.25Å; P140-S143 WeakPolarHBondContact O-CB 3.38Å; P140-S143 PolarHBondContact O-N 3.08Å; P140-S143 PolarHBondContact O-OG 2.02Å; H141-S143 PolarHBondContact O-N 3.29Å
144N82.3Confident82.5Confident63 Ų6368.3 Ų68.334%0.33737%0.374SS..EExtended strand (participates in β ladder)trans-104.3129.6-177.3-52.3-85000109.9H137 W138 C142H137-N144 CarbonylContact C-O 3.38Å; H137-N144 VanDerWaalsContact CA-O 3.31Å; H137-N144 WeakPolarHBondContact CA-O 3.23Å; W138-N144 HydrophobicContact CD2-CB 3.84Å; W138-N144 VanDerWaalsContact CE2-CB 3.46Å; W138-N144 HydrophobicContact CG-CB 4.03Å; W138-N144 HydrophobicContact CZ2-CB 3.94Å; W138-N144 PolarHBondContact N-O 2.99Å; W138-N144 WeakPolarHBondContact O-CB 3.33Å; W138-N144 PolarHBondContact O-N 2.91Å; W138-N144 PolarHBondContact O-ND2 3.13Å; W138-N144 VanDerWaalsContact O-ND2 3.08Å; C142-N144 VanDerWaalsContact C-N 3.3Å; C142-N144 PolarHBondContact O-N 2.82Å
145R85.3Confident82.5Confident170 Ų17065.3 Ų65.364%0.64236%0.357SS*.EExtended strand (participates in β ladder)trans-79.2138.5175-163.2179.9179-158.6-2.3111.3D136 W138D136-R145 WeakPolarHBondContact O-CA 3.31Å; D136-R145 WeakPolarHBondContact O-CG 3.35Å; W138-R145 PolarHBondContact NE1-O 3.47Å
146C85.5Confident82.7Confident20 Ų2064.3 Ų64.314%0.13535%0.349CS..  trans-71.1146.3174.6-63.80000111.7D136 H137 C154D136-C146 VanDerWaalsContact C-SG 3.55Å; D136-C146 WeakPolarHBondContact O-CB 3.33Å; D136-C146 PolarHBondContact O-N 2.03Å; H137-C146 PolarHBondContact N-SG 2.91Å; C146-C154 HydrophobicContact CB-CB 3.55Å; C146-C154 WeakPolarHBondContact CB-SG 3.33Å; C146-C154 WeakPolarHBondContact SG-CB 3.22Å; C146-C154 CovalentContact SG-SG 2.02Å; C146-C154 PolarHBondContact SG-SG 2.86Å
147Q85.8Confident82.8Confident135 Ų13564.8 Ų64.863%0.63135%0.351SS*.  trans-114.713.9-174.1-58.5-172.414.500113.1R171Q147-R171 HydrophobicContact CB-CG 4.37Å; Q147-R171 WeakPolarHBondContact O-CB 3.32Å; Q147-R171 WeakPolarHBondContact O-CD 3.03Å; Q147-R171 WeakPolarHBondContact O-CG 3.37Å
148C85.6Confident82.6Confident30 Ų3065.4 Ų65.420%0.20336%0.359CS..  trans-70.3149-176.9-49.20000111.5A152 C161C148-A152 HydrophobicContact CB-CB 4.06Å; C148-A152 WeakPolarHBondContact CB-O 3.48Å; C148-C161 WeakPolarHBondContact CA-SG 3.23Å; C148-C161 HydrophobicContact CB-CB 3.84Å; C148-C161 WeakPolarHBondContact CB-SG 3.5Å; C148-C161 VanDerWaalsContact SG-CA 3.51Å; C148-C161 WeakPolarHBondContact SG-CB 3.05Å; C148-C161 CovalentContact SG-SG 2.03Å; C148-C161 PolarHBondContact SG-SG 3.36Å
149Q81.1Confident82.2Confident81 Ų8162.5 Ų62.538%0.37935%0.353SS..  trans-120172.4-176.9-58.6-173.120.100110.6G151 A152 R171Q149-G151 PolarHBondContact O-N 3.08Å; Q149-A152 VanDerWaalsContact O-CB 3.3Å; Q149-A152 WeakPolarHBondContact O-CB 2.96Å; Q149-A152 PolarHBondContact O-N 3.05Å; Q149-R171 HydrophobicContact CG-CB 4.41Å; Q149-R171 PolarHBondContact N-O 2.88Å
150N77.9Confident82.1Confident77 Ų7765 Ų6541%0.41237%0.374SS..THydrogen-bonded Turntrans5527.3173.1-60.1-45.5000115.5F167 C172N150-F167 HydrophobicContact CB-CD1 3.79Å; N150-F167 HydrophobicContact CB-CD2 4.07Å; N150-F167 HydrophobicContact CB-CE1 3.72Å; N150-F167 HydrophobicContact CB-CE2 4.01Å; N150-F167 HydrophobicContact CB-CG 3.96Å; N150-F167 HydrophobicContact CB-CZ 3.84Å; N150-F167 VanDerWaalsContact CG-CE1 3.47Å; N150-F167 WeakPolarHBondContact ND2-CD1 3.3Å; N150-F167 WeakPolarHBondContact ND2-CE1 3.05Å; N150-C172 PolarHBondContact ND2-O 2.81Å
151G72.6Confident82.2Confident70 Ų7064.2 Ų64.272%0.72237%0.369SS*.THydrogen-bonded Turntrans78.415.4-179.200000114.9Q149Q149-G151 PolarHBondContact O-N 3.08Å
152A78Confident82Confident13 Ų1364.8 Ų64.811%0.10738%0.377CS..PPolyproline II helixtrans-72.3136.9172.600000111.9C148 Q149 V162 C172C148-A152 HydrophobicContact CB-CB 4.06Å; C148-A152 WeakPolarHBondContact CB-O 3.48Å; Q149-A152 VanDerWaalsContact O-CB 3.3Å; Q149-A152 WeakPolarHBondContact O-CB 2.96Å; Q149-A152 PolarHBondContact O-N 3.05Å; A152-V162 WeakPolarHBondContact CB-O 3.34Å; A152-C172 HydrophobicContact CB-CB 3.6Å; A152-C172 WeakPolarHBondContact CB-SG 3.35Å
153L81.9Confident81.9Confident106 Ų10664.5 Ų64.556%0.55538%0.376SS*.EExtended strand (participates in β ladder)trans-85.9144.2178-62.3170.7000110.1V162L153-V162 PolarHBondContact N-O 2.79Å; L153-V162 PolarHBondContact O-N 3.47Å
154C84.9Confident81.6Confident13 Ų1362.1 Ų62.19%0.08836%0.361CS..EExtended strand (participates in β ladder)trans-88.7155.1169.556.10000112.5S135 C146 A160S135-C154 PolarHBondContact O-SG 3.37Å; C146-C154 HydrophobicContact CB-CB 3.55Å; C146-C154 WeakPolarHBondContact CB-SG 3.33Å; C146-C154 WeakPolarHBondContact SG-CB 3.22Å; C146-C154 CovalentContact SG-SG 2.02Å; C146-C154 PolarHBondContact SG-SG 2.86Å; C154-A160 CarbonylContact C-O 3.55Å; C154-A160 WeakPolarHBondContact CA-O 3.48Å
155N82.7Confident81.5Confident60 Ų6060.7 Ų60.732%0.32136%0.358SS..PPolyproline II helixtrans-73.2124.5164.2-178-62.8000109.5I157 T158 G159 A160N155-I157 PolarHBondContact O-N 3.49Å; N155-I157 WeakPolarHBondContact OD1-CA 3.27Å; N155-I157 WeakPolarHBondContact OD1-CB 3.32Å; N155-I157 PolarHBondContact OD1-N 2.92Å; N155-T158 WeakPolarHBondContact CB-OG1 3.37Å; N155-T158 PolarHBondContact O-N 3.37Å; N155-T158 PolarHBondContact OD1-N 3.39Å; N155-T158 VanDerWaalsContact OD1-N 3.1Å; N155-T158 PolarHBondContact OD1-OG1 3.13Å; N155-G159 WeakPolarHBondContact O-CA 3.35Å; N155-G159 PolarHBondContact O-N 3.27Å; N155-A160 HydrophobicContact CB-CB 4.48Å; N155-A160 PolarHBondContact N-O 2.98Å
156P78Confident81.2Confident50 Ų5052.6 Ų52.633%0.32533%0.327SS..THydrogen-bonded Turntrans-69.3-17-174.827.9-35.7000113.7G123 C133 W138 G139G123-P156 WeakPolarHBondContact CA-O 3.45Å; C133-P156 HydrophobicContact CB-CB 3.91Å; W138-P156 CarbonylContact C-O 3.57Å; W138-P156 WeakPolarHBondContact CA-O 3.44Å; W138-P156 WeakPolarHBondContact CB-O 3.37Å; G139-P156 PolarHBondContact N-O 2.9Å
157I80.6Confident81.1Confident96 Ų9652.3 Ų52.349%0.49232%0.324SS..THydrogen-bonded Turntrans-88.2-42.4178.6-54.5-178.8000110.7P122 N155P122-I157 HydrophobicContact CB-CG2 4.09Å; N155-I157 PolarHBondContact O-N 3.49Å; N155-I157 WeakPolarHBondContact OD1-CA 3.27Å; N155-I157 WeakPolarHBondContact OD1-CB 3.32Å; N155-I157 PolarHBondContact OD1-N 2.92Å
158T82.6Confident80.9Confident80 Ų8050.9 Ų50.949%0.49131%0.313SS..THydrogen-bonded Turntrans-119-6.9-167.163.90000115.7N155 A160N155-T158 WeakPolarHBondContact CB-OG1 3.37Å; N155-T158 PolarHBondContact O-N 3.37Å; N155-T158 PolarHBondContact OD1-N 3.39Å; N155-T158 VanDerWaalsContact OD1-N 3.1Å; N155-T158 PolarHBondContact OD1-OG1 3.13Å; T158-A160 PolarHBondContact O-N 2.84Å; T158-A160 VanDerWaalsContact O-N 3.15Å
159G79.3Confident80.6Confident14 Ų1451 Ų5114%0.14432%0.318CS..  trans71.8-2.1-177.800000115.2W138 N155W138-G159 VanDerWaalsContact CE3-N 3.31Å; W138-G159 VanDerWaalsContact CG-CA 3.46Å; N155-G159 WeakPolarHBondContact O-CA 3.35Å; N155-G159 PolarHBondContact O-N 3.27Å
160A81.1Confident80.4Confident55 Ų5555.6 Ų55.646%0.45533%0.333SS..  trans-66132.9-178.300000111.8C154 N155 T158C154-A160 CarbonylContact C-O 3.55Å; C154-A160 WeakPolarHBondContact CA-O 3.48Å; N155-A160 HydrophobicContact CB-CB 4.48Å; N155-A160 PolarHBondContact N-O 2.98Å; T158-A160 PolarHBondContact O-N 2.84Å; T158-A160 VanDerWaalsContact O-N 3.15Å
161C85.4Confident80.7Confident28 Ų2855.2 Ų55.219%0.18933%0.325CS..EExtended strand (participates in β ladder)trans-83.4131-175.1-59.80000112.9C148C148-C161 WeakPolarHBondContact CA-SG 3.23Å; C148-C161 HydrophobicContact CB-CB 3.84Å; C148-C161 WeakPolarHBondContact CB-SG 3.5Å; C148-C161 VanDerWaalsContact SG-CA 3.51Å; C148-C161 WeakPolarHBondContact SG-CB 3.05Å; C148-C161 CovalentContact SG-SG 2.03Å; C148-C161 PolarHBondContact SG-SG 3.36Å
162V81.6Confident81.2Confident92 Ų9251.9 Ų51.956%0.55829%0.291SS*.EExtended strand (participates in β ladder)trans-100.4106173.4-177.90000108.5A152 L153A152-V162 WeakPolarHBondContact CB-O 3.34Å; L153-V162 PolarHBondContact N-O 2.79Å; L153-V162 PolarHBondContact O-N 3.47Å
163C83.3Confident81.5Confident18 Ų1853.4 Ų53.412%0.12230%0.296CS..PPolyproline II helixtrans-69.8136.7-170.7-54.90000113.8F167 C172C163-F167 HydrophobicContact CB-CB 4.47Å; C163-F167 VanDerWaalsContact CB-O 3.32Å; C163-F167 WeakPolarHBondContact CB-O 3.49Å; C163-C172 WeakPolarHBondContact CA-SG 3.45Å; C163-C172 HydrophobicContact CB-CB 3.68Å; C163-C172 WeakPolarHBondContact CB-SG 3.38Å; C163-C172 PolarHBondContact N-SG 2.85Å; C163-C172 VanDerWaalsContact N-SG 3.43Å; C163-C172 VanDerWaalsContact SG-CA 3.57Å; C163-C172 WeakPolarHBondContact SG-CB 3.4Å; C163-C172 CovalentContact SG-SG 2.03Å; C163-C172 PolarHBondContact SG-SG 3.21Å
164A78.5Confident81.5Confident34 Ų3452.3 Ų52.328%0.28129%0.288SS..PPolyproline II helixtrans-58.9157.2162.100000110.5F167A164-F167 HydrophobicContact CB-CD2 4.27Å; A164-F167 PolarHBondContact O-N 3.22Å
165A79.7Confident81.2Confident32 Ų3257 Ų5726%0.26431%0.312SS..BIsolated β-bridgetrans-59.9140.3177.200000111F167 G182 K183 R200A165-F167 WeakPolarHBondContact O-CD2 3.44Å; A165-G182 WeakPolarHBondContact CA-O 3.42Å; A165-K183 HydrophobicContact CB-CG 4.37Å; A165-R200 HydrophobicContact CB-CB 4.37Å; A165-R200 WeakPolarHBondContact O-CG 3.35Å
166G78.6Confident81.2Confident0 Ų054.9 Ų54.90%030%0.301CS..THydrogen-bonded Turntrans86.20.3-175.700000115.8L175 C176 G182 P199G166-L175 WeakPolarHBondContact O-CA 3.21Å; G166-C176 VanDerWaalsContact CA-SG 3.54Å; G166-C176 PolarHBondContact O-N 2.85Å; G166-G182 PolarHBondContact N-O 3.32Å; G166-P199 WeakPolarHBondContact CA-O 3.32Å; G166-P199 PolarHBondContact N-O 2.89Å
167F83.7Confident81.3Confident15 Ų1554.4 Ų54.47%0.06630%0.302CS..EExtended strand (participates in β ladder)trans-127.2151.6178.7-57.7-85.4000113.5N150 C163 A164 A165 C172 E174 L175 G184N150-F167 HydrophobicContact CB-CD1 3.79Å; N150-F167 HydrophobicContact CB-CD2 4.07Å; N150-F167 HydrophobicContact CB-CE1 3.72Å; N150-F167 HydrophobicContact CB-CE2 4.01Å; N150-F167 HydrophobicContact CB-CG 3.96Å; N150-F167 HydrophobicContact CB-CZ 3.84Å; N150-F167 VanDerWaalsContact CG-CE1 3.47Å; N150-F167 WeakPolarHBondContact ND2-CD1 3.3Å; N150-F167 WeakPolarHBondContact ND2-CE1 3.05Å; C163-F167 HydrophobicContact CB-CB 4.47Å; C163-F167 VanDerWaalsContact CB-O 3.32Å; C163-F167 WeakPolarHBondContact CB-O 3.49Å; A164-F167 HydrophobicContact CB-CD2 4.27Å; A164-F167 PolarHBondContact O-N 3.22Å; A165-F167 WeakPolarHBondContact O-CD2 3.44Å; F167-C172 HydrophobicContact CB-CB 4.25Å; F167-E174 CarbonylContact C-O 3.57Å; F167-E174 WeakPolarHBondContact CA-O 3.47Å; F167-E174 WeakPolarHBondContact CB-O 3.35Å; F167-L175 HydrophobicContact CD1-CD2 4.07Å; F167-L175 HydrophobicContact CD1-CG 4.37Å; F167-L175 HydrophobicContact CE1-CD2 3.53Å; F167-L175 HydrophobicContact CE1-CG 4.05Å; F167-L175 HydrophobicContact CZ-CD2 4.02Å; F167-G184 WeakPolarHBondContact O-CA 3.47Å; F167-G184 PolarHBondContact O-N 3.08Å
168R82.4Confident81.1Confident105 Ų10556.5 Ų56.540%0.39632%0.321SS..EExtended strand (participates in β ladder)trans-145.2-178.6176.766.4177.2-146159.99.8110.3C172 E173 E174R168-C172 CarbonylContact O-C 3.59Å; R168-C172 VanDerWaalsContact O-C 3.3Å; R168-C172 VanDerWaalsContact O-CA 3.23Å; R168-C172 WeakPolarHBondContact O-CA 3.19Å; R168-E173 PolarHBondContact O-N 3.36Å; R168-E174 HydrophobicContact CG-CB 3.82Å; R168-E174 IonicContact CZ-OE2 3.13Å; R168-E174 PolarHBondContact N-O 3.49Å; R168-E174 IonicContact NE-OE2 3.07Å; R168-E174 PolarHBondContact NE-OE2 2.82Å; R168-E174 IonicContact NH2-OE2 2.72Å; R168-E174 PolarHBondContact NH2-OE2 3.4Å; R168-E174 PolarHBondContact O-N 3.15Å
169G79.1Confident80.8Confident31 Ų3154.5 Ų54.532%0.3232%0.316SS..SBendtrans95.9165.2-172.600000111.5R171 C172 E173G169-R171 VanDerWaalsContact C-N 3.27Å; G169-R171 PolarHBondContact O-N 3.3Å; G169-C172 PolarHBondContact O-N 2.89Å; G169-C172 VanDerWaalsContact O-N 3.08Å; G169-E173 VanDerWaalsContact C-OE2 3.31Å; G169-E173 WeakPolarHBondContact CA-OE2 3.44Å
170W77.5Confident81Confident179 Ų17955.8 Ų55.868%0.67832%0.321SS*.THydrogen-bonded Turntrans-74.5-16.3-170.251.2-78.3000113.5E173W170-E173 PolarHBondContact N-OE2 2.84Å; W170-E173 PolarHBondContact NE1-OE1 3.1Å
171R83.4Confident81.2Confident68 Ų6854.2 Ų54.226%0.25731%0.305SS..THydrogen-bonded Turntrans-117.811.1165.5-63.3167.1-60.9-174.34112.2Q147 Q149 G169 E173Q147-R171 HydrophobicContact CB-CG 4.37Å; Q147-R171 WeakPolarHBondContact O-CB 3.32Å; Q147-R171 WeakPolarHBondContact O-CD 3.03Å; Q147-R171 WeakPolarHBondContact O-CG 3.37Å; Q149-R171 HydrophobicContact CG-CB 4.41Å; Q149-R171 PolarHBondContact N-O 2.88Å; G169-R171 VanDerWaalsContact C-N 3.27Å; G169-R171 PolarHBondContact O-N 3.3Å; R171-E173 VanDerWaalsContact C-N 3.26Å; R171-E173 WeakPolarHBondContact CA-OE2 3.02Å; R171-E173 IonicContact CZ-OE1 2.78Å; R171-E173 PolarHBondContact N-OE2 2.78Å; R171-E173 IonicContact NE-OE1 2.69Å; R171-E173 PolarHBondContact NE-OE1 2.91Å; R171-E173 IonicContact NH2-OE1 3.09Å; R171-E173 PolarHBondContact NH2-OE1 3.38Å; R171-E173 PolarHBondContact O-N 2.98Å
172C83Confident80.9Confident0 Ų053.2 Ų53.20%030%0.299CS..SBendtrans6233.1-173.8-46.20000113.2N150 A152 C163 F167 R168 G169N150-C172 PolarHBondContact ND2-O 2.81Å; A152-C172 HydrophobicContact CB-CB 3.6Å; A152-C172 WeakPolarHBondContact CB-SG 3.35Å; C163-C172 WeakPolarHBondContact CA-SG 3.45Å; C163-C172 HydrophobicContact CB-CB 3.68Å; C163-C172 WeakPolarHBondContact CB-SG 3.38Å; C163-C172 PolarHBondContact N-SG 2.85Å; C163-C172 VanDerWaalsContact N-SG 3.43Å; C163-C172 VanDerWaalsContact SG-CA 3.57Å; C163-C172 WeakPolarHBondContact SG-CB 3.4Å; C163-C172 CovalentContact SG-SG 2.03Å; C163-C172 PolarHBondContact SG-SG 3.21Å; F167-C172 HydrophobicContact CB-CB 4.25Å; R168-C172 CarbonylContact O-C 3.59Å; R168-C172 VanDerWaalsContact O-C 3.3Å; R168-C172 VanDerWaalsContact O-CA 3.23Å; R168-C172 WeakPolarHBondContact O-CA 3.19Å; G169-C172 PolarHBondContact O-N 2.89Å; G169-C172 VanDerWaalsContact O-N 3.08Å
173E84.1Confident80.7Confident45 Ų4556.1 Ų56.121%0.2130%0.304CS..  trans-80.7-20.8-177.962.2-93.1-98.200114.2R168 G169 W170 R171R168-E173 PolarHBondContact O-N 3.36Å; G169-E173 VanDerWaalsContact C-OE2 3.31Å; G169-E173 WeakPolarHBondContact CA-OE2 3.44Å; W170-E173 PolarHBondContact N-OE2 2.84Å; W170-E173 PolarHBondContact NE1-OE1 3.1Å; R171-E173 VanDerWaalsContact C-N 3.26Å; R171-E173 WeakPolarHBondContact CA-OE2 3.02Å; R171-E173 IonicContact CZ-OE1 2.78Å; R171-E173 PolarHBondContact N-OE2 2.78Å; R171-E173 IonicContact NE-OE1 2.69Å; R171-E173 PolarHBondContact NE-OE1 2.91Å; R171-E173 IonicContact NH2-OE1 3.09Å; R171-E173 PolarHBondContact NH2-OE1 3.38Å; R171-E173 PolarHBondContact O-N 2.98Å
174E82.3Confident80.3Confident84 Ų8456.7 Ų56.739%0.39331%0.313SS..EExtended strand (participates in β ladder)trans-95.6144-179.1-65.8179.4-156.900111.4F167 R168F167-E174 CarbonylContact C-O 3.57Å; F167-E174 WeakPolarHBondContact CA-O 3.47Å; F167-E174 WeakPolarHBondContact CB-O 3.35Å; R168-E174 HydrophobicContact CG-CB 3.82Å; R168-E174 IonicContact CZ-OE2 3.13Å; R168-E174 PolarHBondContact N-O 3.49Å; R168-E174 IonicContact NE-OE2 3.07Å; R168-E174 PolarHBondContact NE-OE2 2.82Å; R168-E174 IonicContact NH2-OE2 2.72Å; R168-E174 PolarHBondContact NH2-OE2 3.4Å; R168-E174 PolarHBondContact O-N 3.15Å
175L78.8Confident80.4Confident112 Ų11255.8 Ų55.859%0.58631%0.305SS*.EExtended strand (participates in β ladder)trans-74.2161.2164.7-73.6155000110.8G166 F167G166-L175 WeakPolarHBondContact O-CA 3.21Å; F167-L175 HydrophobicContact CD1-CD2 4.07Å; F167-L175 HydrophobicContact CD1-CG 4.37Å; F167-L175 HydrophobicContact CE1-CD2 3.53Å; F167-L175 HydrophobicContact CE1-CG 4.05Å; F167-L175 HydrophobicContact CZ-CD2 4.02Å
176C83Confident80.4Confident14 Ų1462.2 Ų62.210%0.09533%0.329CS..PPolyproline II helixtrans-62.2148.3171.2-610000112.9G166 T180 C185 P199G166-C176 VanDerWaalsContact CA-SG 3.54Å; G166-C176 PolarHBondContact O-N 2.85Å; C176-T180 WeakPolarHBondContact CB-O 3.02Å; C176-C185 WeakPolarHBondContact CA-SG 3.43Å; C176-C185 HydrophobicContact CB-CB 3.67Å; C176-C185 WeakPolarHBondContact CB-SG 3.29Å; C176-C185 VanDerWaalsContact SG-CA 3.52Å; C176-C185 WeakPolarHBondContact SG-CB 3.41Å; C176-C185 CovalentContact SG-SG 2.02Å; C176-C185 PolarHBondContact SG-SG 2.98Å; C176-P199 HydrophobicContact CB-CB 4.12Å
177A80Confident80.4Confident41 Ų4166.6 Ų66.634%0.33935%0.352SS..PPolyproline II helixtrans-72.2148.2174.300000110.1G179 T180A177-G179 PolarHBondContact O-N 3.04Å; A177-T180 PolarHBondContact N-OG1 2.8Å; A177-T180 PolarHBondContact O-N 3Å; A177-T180 PolarHBondContact O-OG1 2.03Å
178P76.3Confident80.4Confident140 Ų14069.8 Ų69.891%0.90938%0.375SS*.THydrogen-bonded Turntrans-50.8129176.7-27.335.3000111.8
179G75.8Confident80.4Confident37 Ų3766.1 Ų66.138%0.38136%0.364SS..THydrogen-bonded Turntrans904-174.500000115.4A177 C189A177-G179 PolarHBondContact O-N 3.04Å; G179-C189 VanDerWaalsContact C-SG 3.52Å; G179-C189 PolarHBondContact O-N 3.41Å
180T83.9Confident80.7Confident41 Ų4169 Ų6925%0.25237%0.37SS..EExtended strand (participates in β ladder)trans-130.5145.1173.358.90000112.3C176 A177 L187C176-T180 WeakPolarHBondContact CB-O 3.02Å; A177-T180 PolarHBondContact N-OG1 2.8Å; A177-T180 PolarHBondContact O-N 3Å; A177-T180 PolarHBondContact O-OG1 2.03Å; T180-L187 CarbonylContact C-O 3.52Å; T180-L187 WeakPolarHBondContact CA-O 3.43Å
181H85.2Confident81Confident23 Ų2361.7 Ų61.711%0.10635%0.345CS..EExtended strand (participates in β ladder)trans-143.2177.9-178.376.5107.8000113.4C185 L187 P199 T201 G202H181-C185 CarbonylContact O-C 3.5Å; H181-C185 WeakPolarHBondContact O-CA 3.21Å; H181-L187 PolarHBondContact CD2-O 3.49Å; H181-L187 VanDerWaalsContact CD2-O 3.27Å; H181-L187 PolarHBondContact N-O 2.99Å; H181-L187 VanDerWaalsContact NE2-CB 3.34Å; H181-L187 WeakPolarHBondContact NE2-CB 3.3Å; H181-L187 PolarHBondContact O-N 2.82Å; H181-P199 CarbonylContact C-O 3.5Å; H181-P199 WeakPolarHBondContact CA-O 3.28Å; H181-P199 WeakPolarHBondContact CB-O 3.35Å; H181-T201 PolarHBondContact CE1-O 2.88Å; H181-T201 PolarHBondContact ND1-O 3.39Å; H181-T201 VanDerWaalsContact ND1-O 3.1Å; H181-G202 WeakPolarHBondContact ND1-CA 3.42Å; H181-G202 PolarHBondContact ND1-N 3.48Å
182G77.9Confident80.9Confident6 Ų665 Ų656%0.06236%0.358CS..SBendtrans83.7-167.1173.300000114.1A165 G166 G184 C185 P199A165-G182 WeakPolarHBondContact CA-O 3.42Å; G166-G182 PolarHBondContact N-O 3.32Å; G182-G184 PolarHBondContact O-N 2.04Å; G182-C185 PolarHBondContact O-N 3.46Å; G182-P199 PolarHBondContact N-O 2.78Å
183K77.8Confident80.5Confident153 Ų15370 Ų7067%0.66538%0.381SS*.BIsolated β-bridgetrans-67.7123.1-179.6-69-175179.7179.80110.3A165 C185A165-K183 HydrophobicContact CB-CG 4.37Å; K183-C185 PolarHBondContact O-N 3.45Å; K183-C185 VanDerWaalsContact O-N 3.14Å
184G75.9Confident79.8Confident31 Ų3171.7 Ų71.732%0.3241%0.41SS..THydrogen-bonded Turntrans63.614.6-178.300000114.5F167 G182 Q186F167-G184 WeakPolarHBondContact O-CA 3.47Å; F167-G184 PolarHBondContact O-N 3.08Å; G182-G184 PolarHBondContact O-N 2.04Å; G184-Q186 VanDerWaalsContact C-N 3.3Å; G184-Q186 PolarHBondContact O-N 3.08Å
185C79.6Confident79.5Confident15 Ų1568.5 Ų68.510%0.10140%0.398CS..THydrogen-bonded Turntrans60.233.3177.4-43.80000114.5C176 H181 G182 K183C176-C185 WeakPolarHBondContact CA-SG 3.43Å; C176-C185 HydrophobicContact CB-CB 3.67Å; C176-C185 WeakPolarHBondContact CB-SG 3.29Å; C176-C185 VanDerWaalsContact SG-CA 3.52Å; C176-C185 WeakPolarHBondContact SG-CB 3.41Å; C176-C185 CovalentContact SG-SG 2.02Å; C176-C185 PolarHBondContact SG-SG 2.98Å; H181-C185 CarbonylContact O-C 3.5Å; H181-C185 WeakPolarHBondContact O-CA 3.21Å; G182-C185 PolarHBondContact O-N 3.46Å; K183-C185 PolarHBondContact O-N 3.45Å; K183-C185 VanDerWaalsContact O-N 3.14Å
186Q79.7Confident79.6Confident167 Ų16766.6 Ų66.678%0.7839%0.394SS*.  trans-83.9-12.7-174.9-63-177.4-4.600114G184G184-Q186 VanDerWaalsContact C-N 3.3Å; G184-Q186 PolarHBondContact O-N 3.08Å
187L78.9Confident79.6Confident91 Ų9166.8 Ų66.848%0.47640%0.395SS..EExtended strand (participates in β ladder)trans-99.3129.2-177.7-58.4176.9000110.7T180 H181T180-L187 CarbonylContact C-O 3.52Å; T180-L187 WeakPolarHBondContact CA-O 3.43Å; H181-L187 PolarHBondContact CD2-O 3.49Å; H181-L187 VanDerWaalsContact CD2-O 3.27Å; H181-L187 PolarHBondContact N-O 2.99Å; H181-L187 VanDerWaalsContact NE2-CB 3.34Å; H181-L187 WeakPolarHBondContact NE2-CB 3.3Å; H181-L187 PolarHBondContact O-N 2.82Å
188P82.8Confident79.7Confident83 Ų8367.4 Ų67.454%0.53939%0.393SS..EExtended strand (participates in β ladder)trans-79.6132175.231.6-32.9000111Q190P188-Q190 PolarHBondContact O-NE2 3.44Å
189C84.1Confident79.7Confident27 Ų2762.7 Ų62.718%0.18236%0.362CS..PPolyproline II helixtrans-69.6135.9174.3-60.10000110.7G179 C197G179-C189 VanDerWaalsContact C-SG 3.52Å; G179-C189 PolarHBondContact O-N 3.41Å; C189-C197 HydrophobicContact CB-CB 3.55Å; C189-C197 WeakPolarHBondContact CB-SG 3.34Å; C189-C197 WeakPolarHBondContact SG-CB 3.3Å; C189-C197 CovalentContact SG-SG 2.03Å; C189-C197 PolarHBondContact SG-SG 2.96Å
190Q83.9Confident80Confident93 Ų9367.7 Ų67.744%0.43537%0.37SS..  trans-103.65.9-171.7-72.1140.564.700113.7P188 R192 Y214P188-Q190 PolarHBondContact O-NE2 3.44Å; Q190-R192 PolarHBondContact O-NH1 3.38Å; Q190-Y214 HydrophobicContact CB-CD1 3.88Å; Q190-Y214 HydrophobicContact CB-CE1 4.03Å
191C84Confident79.8Confident24 Ų2469.7 Ų69.716%0.16238%0.382CS..  trans-55.7142.6-178.6-42.50000113.1A195 C204 Y214C191-A195 HydrophobicContact CB-CB 3.96Å; C191-C204 WeakPolarHBondContact CA-SG 3.23Å; C191-C204 HydrophobicContact CB-CB 3.76Å; C191-C204 WeakPolarHBondContact CB-SG 3.32Å; C191-C204 VanDerWaalsContact SG-CA 3.54Å; C191-C204 WeakPolarHBondContact SG-CB 3.03Å; C191-C204 CovalentContact SG-SG 2.04Å; C191-C204 PolarHBondContact SG-SG 3.35Å; C191-Y214 CarbonylContact C-O 3.52Å; C191-Y214 WeakPolarHBondContact CA-O 3.5Å
192R81.7Confident79.4Confident139 Ų13969.3 Ų69.353%0.52538%0.384SS..  trans-101.3175.7-179.7-58.7-56-165.8-117.15.2111.3Q190 G194 A195 Y214 E216Q190-R192 PolarHBondContact O-NH1 3.38Å; R192-G194 PolarHBondContact O-N 3.12Å; R192-A195 VanDerWaalsContact O-CB 3.28Å; R192-A195 WeakPolarHBondContact O-CB 3.35Å; R192-A195 PolarHBondContact O-N 2.94Å; R192-Y214 PolarHBondContact N-O 2.77Å; R192-E216 HydrophobicContact CG-CB 4.23Å
193H74.3Confident79.6Confident105 Ų10575.6 Ų75.649%0.48641%0.412SS..THydrogen-bonded Turntrans52.126.9171.2-53.6116000116.3A195 Y210 C215H193-A195 VanDerWaalsContact C-N 3.3Å; H193-A195 PolarHBondContact O-N 3.48Å; H193-Y210 HydrophobicContact CB-CD1 4.17Å; H193-Y210 HydrophobicContact CB-CE1 4.09Å; H193-Y210 HydrophobicContact CB-CE2 4.5Å; H193-Y210 HydrophobicContact CB-CG 4.4Å; H193-Y210 AromaticContact CD2-CE1 3.98Å; H193-Y210 AromaticContact CE1-CE1 4Å; H193-Y210 AromaticContact CG-CD1 3.85Å; H193-Y210 AromaticContact CG-CE1 3.63Å; H193-Y210 AromaticContact ND1-CD1 3.54Å; H193-Y210 AromaticContact ND1-CE1 3.66Å; H193-C215 PolarHBondContact ND1-O 3.03Å
194G70.1Confident79.9Confident80 Ų8069.1 Ų69.183%0.82539%0.386SS*.THydrogen-bonded Turntrans77.98.8-179.400000115R192R192-G194 PolarHBondContact O-N 3.12Å
195A75.9Confident80.2Confident16 Ų1672.1 Ų72.113%0.13239%0.394CS..  trans-61.1142.4173.100000111.8C191 R192 H193 L205 C215C191-A195 HydrophobicContact CB-CB 3.96Å; R192-A195 VanDerWaalsContact O-CB 3.28Å; R192-A195 WeakPolarHBondContact O-CB 3.35Å; R192-A195 PolarHBondContact O-N 2.94Å; H193-A195 VanDerWaalsContact C-N 3.3Å; H193-A195 PolarHBondContact O-N 3.48Å; A195-L205 WeakPolarHBondContact CB-O 3.41Å; A195-C215 HydrophobicContact CB-CB 3.77Å; A195-C215 VanDerWaalsContact CB-SG 3.57Å
196S80.4Confident80.3Confident72 Ų7272.4 Ų72.450%0.50340%0.396SS..EExtended strand (participates in β ladder)trans-87.8165.917459.40000110.9C204 L205S196-C204 CarbonylContact O-C 3.59Å; S196-C204 WeakPolarHBondContact O-CA 3.01Å; S196-L205 PolarHBondContact N-O 3.37Å; S196-L205 PolarHBondContact O-N 2.94Å
197C84.1Confident80.3Confident18 Ų1866 Ų6612%0.12237%0.371CS..EExtended strand (participates in β ladder)trans-117.2149.8174.952.30000111.3C189 P199 E203C189-C197 HydrophobicContact CB-CB 3.55Å; C189-C197 WeakPolarHBondContact CB-SG 3.34Å; C189-C197 WeakPolarHBondContact SG-CB 3.3Å; C189-C197 CovalentContact SG-SG 2.03Å; C189-C197 PolarHBondContact SG-SG 2.96Å; C197-P199 WeakPolarHBondContact O-CD 3.4Å; C197-E203 CarbonylContact C-O 3.57Å; C197-E203 VanDerWaalsContact CA-O 3.27Å; C197-E203 WeakPolarHBondContact CA-O 3.5Å
198D82.1Confident80.3Confident54 Ų5464.9 Ų64.929%0.28937%0.369SS..  trans-64.3126.3164.4178.8-89.8000109.9R200 T201 G202 E203D198-R200 PolarHBondContact O-N 2.87Å; D198-R200 VanDerWaalsContact OD1-CA 3.26Å; D198-R200 WeakPolarHBondContact OD1-CA 3.38Å; D198-R200 VanDerWaalsContact OD1-CB 3.23Å; D198-R200 WeakPolarHBondContact OD1-CB 3.38Å; D198-R200 PolarHBondContact OD1-N 3.15Å; D198-T201 WeakPolarHBondContact CB-OG1 3.16Å; D198-T201 PolarHBondContact OD1-N 3.38Å; D198-T201 PolarHBondContact OD1-OG1 3.28Å; D198-G202 WeakPolarHBondContact O-CA 3.47Å; D198-G202 PolarHBondContact O-N 3.35Å; D198-E203 PolarHBondContact N-O 2.95Å
199P75.6Confident80.1Confident41 Ų4160.9 Ų60.927%0.26634%0.344SS..THydrogen-bonded Turntrans-58.8-28.7-179.4-29.537.8000114.8G166 C176 H181 G182 C197G166-P199 WeakPolarHBondContact CA-O 3.32Å; G166-P199 PolarHBondContact N-O 2.89Å; C176-P199 HydrophobicContact CB-CB 4.12Å; H181-P199 CarbonylContact C-O 3.5Å; H181-P199 WeakPolarHBondContact CA-O 3.28Å; H181-P199 WeakPolarHBondContact CB-O 3.35Å; G182-P199 PolarHBondContact N-O 2.78Å; C197-P199 WeakPolarHBondContact O-CD 3.4Å
200R81.1Confident80.1Confident143 Ų14361.9 Ų61.954%0.5434%0.344SS..THydrogen-bonded Turntrans-85.5-53.5-176.2-52.4-170.2161.9-165.5-2.3111.5A165 D198A165-R200 HydrophobicContact CB-CB 4.37Å; A165-R200 WeakPolarHBondContact O-CG 3.35Å; D198-R200 PolarHBondContact O-N 2.87Å; D198-R200 VanDerWaalsContact OD1-CA 3.26Å; D198-R200 WeakPolarHBondContact OD1-CA 3.38Å; D198-R200 VanDerWaalsContact OD1-CB 3.23Å; D198-R200 WeakPolarHBondContact OD1-CB 3.38Å; D198-R200 PolarHBondContact OD1-N 3.15Å
201T80.7Confident80Confident83 Ų8359.6 Ų59.651%0.50934%0.336SS..THydrogen-bonded Turntrans-88.9-36.8-173.563.80000112.5H181 D198 E203H181-T201 PolarHBondContact CE1-O 2.88Å; H181-T201 PolarHBondContact ND1-O 3.39Å; H181-T201 VanDerWaalsContact ND1-O 3.1Å; D198-T201 WeakPolarHBondContact CB-OG1 3.16Å; D198-T201 PolarHBondContact OD1-N 3.38Å; D198-T201 PolarHBondContact OD1-OG1 3.28Å; T201-E203 WeakPolarHBondContact OG1-CB 3.38Å; T201-E203 PolarHBondContact OG1-N 2.92Å; T201-E203 VanDerWaalsContact OG1-N 3.15Å
202G77.5Confident79.7Confident14 Ų1459.6 Ų59.614%0.14434%0.34CS..  trans89.12-168.100000114.4H181 D198H181-G202 WeakPolarHBondContact ND1-CA 3.42Å; H181-G202 PolarHBondContact ND1-N 3.48Å; D198-G202 WeakPolarHBondContact O-CA 3.47Å; D198-G202 PolarHBondContact O-N 3.35Å
203E81.2Confident79.6Confident138 Ų13858.3 Ų58.365%0.64535%0.348SS*.  trans-60.5135.5177.3-175.3175.2178.300111.2C197 D198 T201C197-E203 CarbonylContact C-O 3.57Å; C197-E203 VanDerWaalsContact CA-O 3.27Å; C197-E203 WeakPolarHBondContact CA-O 3.5Å; D198-E203 PolarHBondContact N-O 2.95Å; T201-E203 WeakPolarHBondContact OG1-CB 3.38Å; T201-E203 PolarHBondContact OG1-N 2.92Å; T201-E203 VanDerWaalsContact OG1-N 3.15Å
204C84.7Confident80Confident17 Ų1758.3 Ų58.312%0.11534%0.344CS..EExtended strand (participates in β ladder)trans-89.7120.9-171.5-64.50000112.4C191 S196 C206 C215C191-C204 WeakPolarHBondContact CA-SG 3.23Å; C191-C204 HydrophobicContact CB-CB 3.76Å; C191-C204 WeakPolarHBondContact CB-SG 3.32Å; C191-C204 VanDerWaalsContact SG-CA 3.54Å; C191-C204 WeakPolarHBondContact SG-CB 3.03Å; C191-C204 CovalentContact SG-SG 2.04Å; C191-C204 PolarHBondContact SG-SG 3.35Å; S196-C204 CarbonylContact O-C 3.59Å; S196-C204 WeakPolarHBondContact O-CA 3.01Å; C204-C206 PolarHBondContact O-N 3.34Å; C204-C215 WeakPolarHBondContact CB-SG 3.39Å
205L80.9Confident80.6Confident95 Ų9554.5 Ų54.550%0.49731%0.305SS..EExtended strand (participates in β ladder)trans-86.598.5173.2-66.2173.1000109.1A195 S196A195-L205 WeakPolarHBondContact CB-O 3.41Å; S196-L205 PolarHBondContact N-O 3.37Å; S196-L205 PolarHBondContact O-N 2.94Å
206C82.9Confident81Confident21 Ų2157.2 Ų57.214%0.14232%0.315CS..PPolyproline II helixtrans-69.5141.4-171.1-56.50000114C204 Y210 C215C204-C206 PolarHBondContact O-N 3.34Å; C206-Y210 WeakPolarHBondContact CB-O 3.34Å; C206-C215 WeakPolarHBondContact CA-SG 3.37Å; C206-C215 HydrophobicContact CB-CB 3.74Å; C206-C215 WeakPolarHBondContact CB-SG 3.36Å; C206-C215 PolarHBondContact N-SG 3.37Å; C206-C215 VanDerWaalsContact SG-CA 3.5Å; C206-C215 WeakPolarHBondContact SG-CB 3.27Å; C206-C215 CovalentContact SG-SG 2.04Å; C206-C215 PolarHBondContact SG-SG 2.96Å
207A78.5Confident81Confident32 Ų3259.4 Ų59.426%0.26432%0.317SS..PPolyproline II helixtrans-64.1151168.900000110.5G209 Y210A207-G209 PolarHBondContact O-N 2.93Å; A207-Y210 HydrophobicContact CB-CD2 4.23Å; A207-Y210 PolarHBondContact O-N 3Å; A207-Y210 VanDerWaalsContact O-N 3.14Å
208P80.1Confident80.9Confident67 Ų6763.2 Ų63.244%0.43534%0.336SS..THydrogen-bonded Turntrans-53.7132.9178.8-27.135.6000112.8A226 I243P208-A226 HydrophobicContact CG-CB 4.44Å; P208-I243 HydrophobicContact CB-CG2 4.37Å
209G78.8Confident80.9Confident0 Ų061.2 Ų61.20%033%0.326CS..THydrogen-bonded Turntrans89.42.6-176.400000115.7A207 C219 G225 H242A207-G209 PolarHBondContact O-N 2.93Å; G209-C219 VanDerWaalsContact CA-SG 3.52Å; G209-C219 PolarHBondContact O-N 3.27Å; G209-G225 PolarHBondContact N-O 3.32Å; G209-H242 WeakPolarHBondContact CA-O 3.23Å; G209-H242 PolarHBondContact O-ND1 3.33Å
210Y83.6Confident81.2Confident48 Ų4862.6 Ų62.619%0.18834%0.335CS..EExtended strand (participates in β ladder)trans-124.7152.1178.4-61.4-90.3000112.3H193 C206 A207 E217 L218 H242 I243H193-Y210 HydrophobicContact CB-CD1 4.17Å; H193-Y210 HydrophobicContact CB-CE1 4.09Å; H193-Y210 HydrophobicContact CB-CE2 4.5Å; H193-Y210 HydrophobicContact CB-CG 4.4Å; H193-Y210 AromaticContact CD2-CE1 3.98Å; H193-Y210 AromaticContact CE1-CE1 4Å; H193-Y210 AromaticContact CG-CD1 3.85Å; H193-Y210 AromaticContact CG-CE1 3.63Å; H193-Y210 AromaticContact ND1-CD1 3.54Å; H193-Y210 AromaticContact ND1-CE1 3.66Å; C206-Y210 WeakPolarHBondContact CB-O 3.34Å; A207-Y210 HydrophobicContact CB-CD2 4.23Å; A207-Y210 PolarHBondContact O-N 3Å; A207-Y210 VanDerWaalsContact O-N 3.14Å; Y210-E217 CarbonylContact C-O 3.5Å; Y210-E217 VanDerWaalsContact CA-O 3.23Å; Y210-E217 WeakPolarHBondContact CA-O 3.47Å; Y210-E217 WeakPolarHBondContact CB-O 3.04Å; Y210-L218 HydrophobicContact CE1-CG 4.44Å; Y210-H242 AromaticContact CZ-CE1 3.89Å; Y210-I243 HydrophobicContact CE2-CD1 4.38Å
211T82.2Confident80.8Confident44 Ų4462.5 Ų62.527%0.2735%0.353SS..EExtended strand (participates in β ladder)trans-149.8-173.1179.4-166.60000110.5C215 E216 E217T211-C215 CarbonylContact O-C 3.3Å; T211-C215 VanDerWaalsContact O-CA 3.26Å; T211-C215 WeakPolarHBondContact O-CA 3.42Å; T211-E216 PolarHBondContact O-N 3Å; T211-E217 HydrophobicContact CG2-CB 3.93Å; T211-E217 PolarHBondContact N-O 3.43Å; T211-E217 WeakPolarHBondContact O-CB 2.98Å; T211-E217 PolarHBondContact O-N 3.27Å
212G77Confident80.5Confident24 Ų2460.4 Ų60.425%0.24735%0.348CS..SBendtrans91.1160.1-171.500000112.5Y214 C215 E216G212-Y214 PolarHBondContact O-N 2.84Å; G212-C215 PolarHBondContact O-N 2.85Å; G212-E216 WeakPolarHBondContact CA-OE2 3.35Å
213V80.2Confident80.8Confident113 Ų11360.5 Ų60.569%0.68535%0.346SS*.THydrogen-bonded Turntrans-64.7-21.2-172.7-78.60000114.1E216V213-E216 PolarHBondContact N-OE2 2.89Å
214Y83.3Confident81Confident105 Ų10555 Ų5541%0.41232%0.321SS..THydrogen-bonded Turntrans-117.315.1173.2-55.7-67.7000112.4Q190 C191 R192 G212 E216Q190-Y214 HydrophobicContact CB-CD1 3.88Å; Q190-Y214 HydrophobicContact CB-CE1 4.03Å; C191-Y214 CarbonylContact C-O 3.52Å; C191-Y214 WeakPolarHBondContact CA-O 3.5Å; R192-Y214 PolarHBondContact N-O 2.77Å; G212-Y214 PolarHBondContact O-N 2.84Å; Y214-E216 VanDerWaalsContact C-OE2 3.31Å; Y214-E216 WeakPolarHBondContact CA-OE2 3.39Å; Y214-E216 WeakPolarHBondContact CD2-OE1 3.44Å; Y214-E216 PolarHBondContact N-OE2 3.39Å; Y214-E216 PolarHBondContact O-N 3.18Å
215C82.3Confident80.7Confident0 Ų054.5 Ų54.50%032%0.318CS..SBendtrans56.935.2-174-48.80000113.1H193 A195 C204 C206 T211 G212H193-C215 PolarHBondContact ND1-O 3.03Å; A195-C215 HydrophobicContact CB-CB 3.77Å; A195-C215 VanDerWaalsContact CB-SG 3.57Å; C204-C215 WeakPolarHBondContact CB-SG 3.39Å; C206-C215 WeakPolarHBondContact CA-SG 3.37Å; C206-C215 HydrophobicContact CB-CB 3.74Å; C206-C215 WeakPolarHBondContact CB-SG 3.36Å; C206-C215 PolarHBondContact N-SG 3.37Å; C206-C215 VanDerWaalsContact SG-CA 3.5Å; C206-C215 WeakPolarHBondContact SG-CB 3.27Å; C206-C215 CovalentContact SG-SG 2.04Å; C206-C215 PolarHBondContact SG-SG 2.96Å; T211-C215 CarbonylContact O-C 3.3Å; T211-C215 VanDerWaalsContact O-CA 3.26Å; T211-C215 WeakPolarHBondContact O-CA 3.42Å; G212-C215 PolarHBondContact O-N 2.85Å
216E83.4Confident80.5Confident73 Ų7352.3 Ų52.334%0.34131%0.313SS..  trans-86.3-22.6-178.168.2-86.3-116.100113.5R192 T211 G212 V213 Y214R192-E216 HydrophobicContact CG-CB 4.23Å; T211-E216 PolarHBondContact O-N 3Å; G212-E216 WeakPolarHBondContact CA-OE2 3.35Å; V213-E216 PolarHBondContact N-OE2 2.89Å; Y214-E216 VanDerWaalsContact C-OE2 3.31Å; Y214-E216 WeakPolarHBondContact CA-OE2 3.39Å; Y214-E216 WeakPolarHBondContact CD2-OE1 3.44Å; Y214-E216 PolarHBondContact N-OE2 3.39Å; Y214-E216 PolarHBondContact O-N 3.18Å
217E81.2Confident80.1Confident118 Ų11856.6 Ų56.655%0.55133%0.331SS*.EExtended strand (participates in β ladder)trans-95.5156.8-177.9-51.8-169.4147.200111.8Y210 T211Y210-E217 CarbonylContact C-O 3.5Å; Y210-E217 VanDerWaalsContact CA-O 3.23Å; Y210-E217 WeakPolarHBondContact CA-O 3.47Å; Y210-E217 WeakPolarHBondContact CB-O 3.04Å; T211-E217 HydrophobicContact CG2-CB 3.93Å; T211-E217 PolarHBondContact N-O 3.43Å; T211-E217 WeakPolarHBondContact O-CB 2.98Å; T211-E217 PolarHBondContact O-N 3.27Å
218L80.7Confident80.2Confident97 Ų9755.9 Ų55.951%0.50832%0.324SS..EExtended strand (participates in β ladder)trans-88.3156.9168.5-7176.7000109.5Y210Y210-L218 HydrophobicContact CE1-CG 4.44Å
219C83.3Confident80.2Confident12 Ų1260.1 Ų60.18%0.08134%0.338CS..PPolyproline II helixtrans-54.1135.8174.7-740000112.5G209 S223 C228 H242G209-C219 VanDerWaalsContact CA-SG 3.52Å; G209-C219 PolarHBondContact O-N 3.27Å; C219-S223 WeakPolarHBondContact CB-O 3.49Å; C219-C228 WeakPolarHBondContact CA-SG 3.47Å; C219-C228 HydrophobicContact CB-CB 3.74Å; C219-C228 WeakPolarHBondContact CB-SG 3.5Å; C219-C228 VanDerWaalsContact SG-CA 3.52Å; C219-C228 WeakPolarHBondContact SG-CB 3.5Å; C219-C228 CovalentContact SG-SG 2.03Å; C219-C228 PolarHBondContact SG-SG 3.26Å; C219-H242 HydrophobicContact CB-CB 4.42Å
220P81.1Confident80.3Confident71 Ų7164.8 Ų64.846%0.46136%0.363SS..PPolyproline II helixtrans-65.8153.4-175.824.5-33.1000112.2G222 S223P220-G222 PolarHBondContact O-N 3.43Å; P220-S223 VanDerWaalsContact CD-OG 3.28Å; P220-S223 WeakPolarHBondContact CD-OG 3.05Å; P220-S223 WeakPolarHBondContact CG-OG 3.44Å; P220-S223 PolarHBondContact O-N 2.03Å; P220-S223 PolarHBondContact O-OG 3.45Å
221P73.9Confident80.2Confident140 Ų14072.9 Ų72.991%0.90939%0.393SS*.THydrogen-bonded Turntrans-52.2127.1-174.7-28.435.5000113.3
222G74.8Confident80.3Confident39 Ų3972 Ų7240%0.40239%0.388SS..THydrogen-bonded Turntrans91.65.5-175.200000115P220 C232P220-G222 PolarHBondContact O-N 3.43Å; G222-C232 PolarHBondContact O-N 3.1Å
223S83.9Confident80.6Confident17 Ų1774 Ų7412%0.11940%0.396CS..EExtended strand (participates in β ladder)trans-132.1154173.868.80000113.4C219 P220 C228 L230 C232C219-S223 WeakPolarHBondContact CB-O 3.49Å; P220-S223 VanDerWaalsContact CD-OG 3.28Å; P220-S223 WeakPolarHBondContact CD-OG 3.05Å; P220-S223 WeakPolarHBondContact CG-OG 3.44Å; P220-S223 PolarHBondContact O-N 2.03Å; P220-S223 PolarHBondContact O-OG 3.45Å; S223-C228 WeakPolarHBondContact CB-O 3.46Å; S223-L230 CarbonylContact C-O 3.55Å; S223-L230 VanDerWaalsContact CA-O 3.29Å; S223-L230 WeakPolarHBondContact CA-O 3.41Å; S223-C232 PolarHBondContact N-SG 3.08Å; S223-C232 VanDerWaalsContact N-SG 3.36Å
224H84.9Confident80.8Confident23 Ų2369.9 Ų69.911%0.10637%0.373CS..EExtended strand (participates in β ladder)trans-152.3173.9179.970.290.6000113.1L230 H242H224-L230 PolarHBondContact CD2-O 2.77Å; H224-L230 PolarHBondContact N-O 3.33Å; H224-L230 WeakPolarHBondContact O-CB 3.5Å; H224-L230 PolarHBondContact O-N 3Å; H224-H242 VanDerWaalsContact CA-O 3.23Å; H224-H242 WeakPolarHBondContact CA-O 3.5Å; H224-H242 VanDerWaalsContact CB-O 3.22Å; H224-H242 WeakPolarHBondContact CB-O 3.4Å
225G78.6Confident80.7Confident6 Ų669.8 Ų69.86%0.06238%0.376CS..SBendtrans81.1-162.4172.100000114.7G209 H227 C228 H242G209-G225 PolarHBondContact N-O 3.32Å; G225-H227 PolarHBondContact O-N 2.97Å; G225-C228 PolarHBondContact O-N 2.86Å; G225-H242 PolarHBondContact N-O 2.82Å; G225-H242 VanDerWaalsContact N-O 3.12Å
226A76.8Confident80.4Confident48 Ų4873.5 Ų73.540%0.39740%0.396SS..G310 helixtrans-65.9132.2179.700000110.9P208 C228 E229P208-A226 HydrophobicContact CG-CB 4.44Å; A226-C228 PolarHBondContact O-N 2.94Å; A226-E229 PolarHBondContact O-N 3.25Å
227H74.2Confident80Confident111 Ų11173.1 Ų73.151%0.51441%0.412SS..G310 helixtrans51.715.6-175.8-43108.8000115.1G225 E229G225-H227 PolarHBondContact O-N 2.97Å; H227-E229 HydrophobicContact CB-CG 4.16Å; H227-E229 PolarHBondContact O-N 2.83Å
228C80.3Confident79.9Confident18 Ų1868.2 Ų68.212%0.12239%0.392CS..G310 helixtrans57.226.2-177.4-44.20000114.7C219 S223 G225 A226 L230C219-C228 WeakPolarHBondContact CA-SG 3.47Å; C219-C228 HydrophobicContact CB-CB 3.74Å; C219-C228 WeakPolarHBondContact CB-SG 3.5Å; C219-C228 VanDerWaalsContact SG-CA 3.52Å; C219-C228 WeakPolarHBondContact SG-CB 3.5Å; C219-C228 CovalentContact SG-SG 2.03Å; C219-C228 PolarHBondContact SG-SG 3.26Å; S223-C228 WeakPolarHBondContact CB-O 3.46Å; G225-C228 PolarHBondContact O-N 2.86Å; A226-C228 PolarHBondContact O-N 2.94Å; C228-L230 VanDerWaalsContact C-N 3.34Å; C228-L230 PolarHBondContact O-N 2.81Å
229E79.9Confident80Confident156 Ų15670.1 Ų70.173%0.72940%0.401SS*.  trans-75-22.2-177.7-68.8179170.100113.5A226 H227A226-E229 PolarHBondContact O-N 3.25Å; H227-E229 HydrophobicContact CB-CG 4.16Å; H227-E229 PolarHBondContact O-N 2.83Å
230L80.8Confident80Confident98 Ų9871 Ų7151%0.51341%0.407SS..EExtended strand (participates in β ladder)trans-84.5123.8-177.9-54.5178000110.2S223 H224 C228S223-L230 CarbonylContact C-O 3.55Å; S223-L230 VanDerWaalsContact CA-O 3.29Å; S223-L230 WeakPolarHBondContact CA-O 3.41Å; H224-L230 PolarHBondContact CD2-O 2.77Å; H224-L230 PolarHBondContact N-O 3.33Å; H224-L230 WeakPolarHBondContact O-CB 3.5Å; H224-L230 PolarHBondContact O-N 3Å; C228-L230 VanDerWaalsContact C-N 3.34Å; C228-L230 PolarHBondContact O-N 2.81Å
231R82.2Confident80Confident218 Ų21872 Ų7282%0.82341%0.405SS*.EExtended strand (participates in β ladder)trans-76133.1175.2-72179.9173.7-90.1-2.4110.7
232C84.3Confident80.2Confident24 Ų2467 Ų6716%0.16237%0.37CS..PPolyproline II helixtrans-62.8131174.3-63.60000111.2G222 S223 C234 C240G222-C232 PolarHBondContact O-N 3.1Å; S223-C232 PolarHBondContact N-SG 3.08Å; S223-C232 VanDerWaalsContact N-SG 3.36Å; C232-C234 VanDerWaalsContact C-N 3.28Å; C232-C234 PolarHBondContact O-N 2.83Å; C232-C240 HydrophobicContact CB-CB 3.49Å; C232-C240 VanDerWaalsContact CB-CB 3.49Å; C232-C240 WeakPolarHBondContact CB-SG 3.44Å; C232-C240 WeakPolarHBondContact SG-CB 3.38Å; C232-C240 CovalentContact SG-SG 2.02Å; C232-C240 PolarHBondContact SG-SG 3.19Å
233P82.3Confident80.5Confident66 Ų6668.4 Ų68.443%0.42937%0.367SS..  trans-84-0.1-177.134.8-37.1000113.8V257P233-V257 HydrophobicContact CB-CG1 3.84Å; P233-V257 HydrophobicContact CG-CG1 4.02Å
234C84.1Confident80.5Confident27 Ų2771.1 Ų71.118%0.18238%0.383CS..  trans-68.5136-170.5-44.50000112.9C232 G238 C247C232-C234 VanDerWaalsContact C-N 3.28Å; C232-C234 PolarHBondContact O-N 2.83Å; C234-G238 VanDerWaalsContact CB-O 3.24Å; C234-G238 WeakPolarHBondContact CB-O 3.39Å; C234-C247 WeakPolarHBondContact CA-SG 3.37Å; C234-C247 HydrophobicContact CB-CB 3.83Å; C234-C247 WeakPolarHBondContact CB-SG 3.3Å; C234-C247 VanDerWaalsContact SG-CA 3.54Å; C234-C247 WeakPolarHBondContact SG-CB 3.37Å; C234-C247 CovalentContact SG-SG 2.03Å; C234-C247 PolarHBondContact SG-SG 3.46Å
235Q81.6Confident80.1Confident103 Ų10370.4 Ų70.448%0.48138%0.382SS..  trans-111.4172.8-179.9-55.9-175.516.900110.7G237 G238 V257Q235-G237 PolarHBondContact O-N 3.44Å; Q235-G238 PolarHBondContact O-N 2.71Å; Q235-V257 PolarHBondContact N-O 2.92Å
236N77.1Confident80.3Confident78 Ų7876.5 Ų76.542%0.41741%0.408SS..THydrogen-bonded Turntrans53.825.3173.2-55.7-43.1000115.9P250 W253 C258N236-P250 WeakPolarHBondContact O-CG 3.05Å; N236-W253 HydrophobicContact CB-CD2 3.88Å; N236-W253 HydrophobicContact CB-CE3 4.26Å; N236-W253 HydrophobicContact CB-CG 4.18Å; N236-W253 HydrophobicContact CB-CZ2 4.4Å; N236-W253 WeakPolarHBondContact ND2-CZ3 2.99Å; N236-C258 PolarHBondContact ND2-O 3.48Å
237G74.9Confident80.7Confident66 Ų6675.2 Ų75.268%0.6840%0.396SS*.THydrogen-bonded Turntrans87.210.2-178.700000115.4Q235Q235-G237 PolarHBondContact O-N 3.44Å
238G78.9Confident81.1Confident14 Ų1472.1 Ų72.114%0.14439%0.39CS..PPolyproline II helixtrans-62.2136.817300000113.1C234 Q235 A248C234-G238 VanDerWaalsContact CB-O 3.24Å; C234-G238 WeakPolarHBondContact CB-O 3.39Å; Q235-G238 PolarHBondContact O-N 2.71Å; G238-A248 WeakPolarHBondContact CA-O 3.33Å
239M81.8Confident81.4Confident138 Ų13871.4 Ų71.468%0.6839%0.385SS*.EExtended strand (participates in β ladder)trans-93127.4179.8-69.8-176.2-72.500110.2A248M239-A248 PolarHBondContact N-O 3.25Å; M239-A248 PolarHBondContact O-N 3.48Å
240C83Confident81.5Confident31 Ų3165.4 Ų65.421%0.20936%0.36CS..EExtended strand (participates in β ladder)trans-82.1143.5174.846.30000112.6C232 H242 E246C232-C240 HydrophobicContact CB-CB 3.49Å; C232-C240 VanDerWaalsContact CB-CB 3.49Å; C232-C240 WeakPolarHBondContact CB-SG 3.44Å; C232-C240 WeakPolarHBondContact SG-CB 3.38Å; C232-C240 CovalentContact SG-SG 2.02Å; C232-C240 PolarHBondContact SG-SG 3.19Å; C240-H242 PolarHBondContact O-N 3.4Å; C240-E246 CarbonylContact C-O 3.53Å; C240-E246 WeakPolarHBondContact CA-O 3.43Å
241H81.6Confident81.5Confident90 Ų9063.8 Ų63.842%0.41736%0.355SS..PPolyproline II helixtrans-72.5116.2168.2-172.6-101.1000110.2I243 T244 G245 E246H241-I243 PolarHBondContact O-N 3.43Å; H241-T244 PolarHBondContact ND1-OG1 2.81Å; H241-T244 PolarHBondContact O-N 2.64Å; H241-G245 WeakPolarHBondContact O-CA 3.02Å; H241-G245 PolarHBondContact O-N 3.21Å; H241-E246 PolarHBondContact N-O 2.03Å
242H77.5Confident81.5Confident37 Ų3753.4 Ų53.417%0.17132%0.316CS..THydrogen-bonded Turntrans-53.3-27.3-170.467.1115.5000115.5G209 Y210 C219 H224 G225 C240G209-H242 WeakPolarHBondContact CA-O 3.23Å; G209-H242 PolarHBondContact O-ND1 3.33Å; Y210-H242 AromaticContact CZ-CE1 3.89Å; C219-H242 HydrophobicContact CB-CB 4.42Å; H224-H242 VanDerWaalsContact CA-O 3.23Å; H224-H242 WeakPolarHBondContact CA-O 3.5Å; H224-H242 VanDerWaalsContact CB-O 3.22Å; H224-H242 WeakPolarHBondContact CB-O 3.4Å; G225-H242 PolarHBondContact N-O 2.82Å; G225-H242 VanDerWaalsContact N-O 3.12Å; C240-H242 PolarHBondContact O-N 3.4Å
243I82.4Confident81.5Confident67 Ų6755.2 Ų55.234%0.34432%0.32SS..THydrogen-bonded Turntrans-86.3-50177.7-50.7-177.3000111.9P208 Y210 H241P208-I243 HydrophobicContact CB-CG2 4.37Å; Y210-I243 HydrophobicContact CE2-CD1 4.38Å; H241-I243 PolarHBondContact O-N 3.43Å
244T82.6Confident81.5Confident74 Ų7455.3 Ų55.345%0.45432%0.315SS..THydrogen-bonded Turntrans-99-21.6-166.554.60000114.3H241 E246H241-T244 PolarHBondContact ND1-OG1 2.81Å; H241-T244 PolarHBondContact O-N 2.64Å; T244-E246 VanDerWaalsContact C-N 3.29Å; T244-E246 WeakPolarHBondContact CB-OE2 3.41Å; T244-E246 PolarHBondContact OG1-OE2 3.5Å
245G76.6Confident81.3Confident8 Ų855.5 Ų55.58%0.08232%0.321CS..  trans81.9-2-17500000115H241H241-G245 WeakPolarHBondContact O-CA 3.02Å; H241-G245 PolarHBondContact O-N 3.21Å
246E83.4Confident81.2Confident134 Ų13454.9 Ų54.963%0.62633%0.334SS*.  trans-63.7137178.9-70168.2114.600111.7C240 H241 T244C240-E246 CarbonylContact C-O 3.53Å; C240-E246 WeakPolarHBondContact CA-O 3.43Å; H241-E246 PolarHBondContact N-O 2.03Å; T244-E246 VanDerWaalsContact C-N 3.29Å; T244-E246 WeakPolarHBondContact CB-OE2 3.41Å; T244-E246 PolarHBondContact OG1-OE2 3.5Å
247C85.4Confident81.5Confident21 Ų2153.6 Ų53.614%0.14233%0.329CS..EExtended strand (participates in β ladder)trans-92.7118.9-174.7-58.20000112.1C234 A256 C258C234-C247 WeakPolarHBondContact CA-SG 3.37Å; C234-C247 HydrophobicContact CB-CB 3.83Å; C234-C247 WeakPolarHBondContact CB-SG 3.3Å; C234-C247 VanDerWaalsContact SG-CA 3.54Å; C234-C247 WeakPolarHBondContact SG-CB 3.37Å; C234-C247 CovalentContact SG-SG 2.03Å; C234-C247 PolarHBondContact SG-SG 3.46Å; C247-A256 PolarHBondContact SG-O 2.81Å; C247-C258 VanDerWaalsContact CB-SG 3.57Å
248A83.4Confident82Confident47 Ų4750.5 Ų50.539%0.38830%0.297SS..EExtended strand (participates in β ladder)trans-80.8114.3162.200000108.8G238 M239G238-A248 WeakPolarHBondContact CA-O 3.33Å; M239-A248 PolarHBondContact N-O 3.25Å; M239-A248 PolarHBondContact O-N 3.48Å
249C85.2Confident82.2Confident2 Ų251.8 Ų51.81%0.01431%0.306CS..PPolyproline II helixtrans-81.5146.9-174.1-57.50000112.8W253 G255 C258 Q269 N270C249-W253 HydrophobicContact CB-CB 4.48Å; C249-W253 WeakPolarHBondContact CB-O 3.43Å; C249-G255 PolarHBondContact SG-O 2.76Å; C249-C258 WeakPolarHBondContact CA-SG 3.2Å; C249-C258 HydrophobicContact CB-CB 3.74Å; C249-C258 WeakPolarHBondContact CB-SG 3.23Å; C249-C258 WeakPolarHBondContact SG-CA 3.49Å; C249-C258 WeakPolarHBondContact SG-CB 3.49Å; C249-C258 CovalentContact SG-SG 2.04Å; C249-C258 PolarHBondContact SG-SG 3.31Å; C249-Q269 WeakPolarHBondContact O-CG 3.49Å; C249-Q269 PolarHBondContact O-NE2 3.43Å; C249-N270 WeakPolarHBondContact CB-OD1 3.49Å; C249-N270 PolarHBondContact N-OD1 3.11Å
250P82.1Confident82.3Confident31 Ų3150.7 Ų50.720%0.20130%0.299CS..PPolyproline II helixtrans-75.6168.7174.232-30.4000110.4N236 G252 W253N236-P250 WeakPolarHBondContact O-CG 3.05Å; P250-G252 PolarHBondContact O-N 3.24Å; P250-W253 HydrophobicContact CG-CB 4.41Å; P250-W253 HydrophobicContact CG-CG 4.46Å; P250-W253 PolarHBondContact O-N 2.87Å
251P81.8Confident82.2Confident63 Ų6352.4 Ų52.441%0.40931%0.31SS..BIsolated β-bridgetrans-50.4133.3174.7-28.736.9000113.1G268 V286P251-G268 WeakPolarHBondContact CA-O 3.19Å; P251-V286 HydrophobicContact CB-CG1 4.36Å
252G81.1Confident82.4Confident0 Ų048.6 Ų48.60%029%0.294CS..THydrogen-bonded Turntrans85.33.9178.400000116.9P250 P261 C262 G268 H285P250-G252 PolarHBondContact O-N 3.24Å; G252-P261 CarbonylContact O-C 3.55Å; G252-P261 WeakPolarHBondContact O-CA 3Å; G252-C262 WeakPolarHBondContact CA-SG 3.23Å; G252-C262 PolarHBondContact O-N 3.01Å; G252-G268 PolarHBondContact N-O 3.22Å; G252-H285 WeakPolarHBondContact CA-O 3.26Å; G252-H285 PolarHBondContact O-ND1 2.7Å
253W85.3Confident82.6Confident63 Ų6349.8 Ų49.824%0.23931%0.305CS..EExtended strand (participates in β ladder)trans-133.1149.8-179.2-59.890.1000112.7N236 C249 P250 C258 Q260 P261N236-W253 HydrophobicContact CB-CD2 3.88Å; N236-W253 HydrophobicContact CB-CE3 4.26Å; N236-W253 HydrophobicContact CB-CG 4.18Å; N236-W253 HydrophobicContact CB-CZ2 4.4Å; N236-W253 WeakPolarHBondContact ND2-CZ3 2.99Å; C249-W253 HydrophobicContact CB-CB 4.48Å; C249-W253 WeakPolarHBondContact CB-O 3.43Å; P250-W253 HydrophobicContact CG-CB 4.41Å; P250-W253 HydrophobicContact CG-CG 4.46Å; P250-W253 PolarHBondContact O-N 2.87Å; W253-C258 HydrophobicContact CB-CB 4.45Å; W253-Q260 CarbonylContact C-O 3.53Å; W253-Q260 VanDerWaalsContact CA-O 3.31Å; W253-Q260 WeakPolarHBondContact CA-O 3.06Å; W253-Q260 VanDerWaalsContact CE3-C 3.49Å; W253-P261 HydrophobicContact CE3-CB 4.35Å; W253-P261 HydrophobicContact CZ3-CB 4.18Å
254M82.1Confident82.4Confident67 Ų6753.5 Ų53.533%0.3333%0.333SS..EExtended strand (participates in β ladder)trans-150.9-175.4-179.963.3170.7-73.700113.3C258 Q260 P263 C271M254-C258 CarbonylContact O-C 3.52Å; M254-C258 WeakPolarHBondContact O-CA 3.38Å; M254-Q260 HydrophobicContact CG-CB 4.33Å; M254-Q260 PolarHBondContact N-O 3.08Å; M254-Q260 PolarHBondContact O-N 3.36Å; M254-P263 HydrophobicContact SD-CG 4.47Å; M254-C271 VanDerWaalsContact CB-SG 3.6Å; M254-C271 HydrophobicContact SD-CB 4.23Å
255G78.6Confident82.1Confident31 Ų3151.7 Ų51.732%0.3233%0.329SS..SBendtrans84159.5-172.200000111.8C249 V257 C258C249-G255 PolarHBondContact SG-O 2.76Å; G255-V257 PolarHBondContact O-N 3.4Å; G255-C258 PolarHBondContact O-N 2.81Å
256A79.8Confident82.5Confident91 Ų9152.6 Ų52.675%0.75233%0.333SS*.THydrogen-bonded Turntrans-59.7-11-17000000116C247C247-A256 PolarHBondContact SG-O 2.81Å
257V84.6Confident82.6Confident51 Ų5147.7 Ų47.731%0.30931%0.31SS..THydrogen-bonded Turntrans-128.811.8176.8-61.20000113.2P233 Q235 G255 A259P233-V257 HydrophobicContact CB-CG1 3.84Å; P233-V257 HydrophobicContact CG-CG1 4.02Å; Q235-V257 PolarHBondContact N-O 2.92Å; G255-V257 PolarHBondContact O-N 3.4Å; V257-A259 HydrophobicContact CG2-CB 3.91Å; V257-A259 PolarHBondContact O-N 3.32Å; V257-A259 VanDerWaalsContact O-N 3.17Å
258C84.5Confident82.2Confident0 Ų047 Ų470%031%0.306CS..SBendtrans59.223.2178.3-45.70000115.7N236 C247 C249 W253 M254 G255N236-C258 PolarHBondContact ND2-O 3.48Å; C247-C258 VanDerWaalsContact CB-SG 3.57Å; C249-C258 WeakPolarHBondContact CA-SG 3.2Å; C249-C258 HydrophobicContact CB-CB 3.74Å; C249-C258 WeakPolarHBondContact CB-SG 3.23Å; C249-C258 WeakPolarHBondContact SG-CA 3.49Å; C249-C258 WeakPolarHBondContact SG-CB 3.49Å; C249-C258 CovalentContact SG-SG 2.04Å; C249-C258 PolarHBondContact SG-SG 3.31Å; W253-C258 HydrophobicContact CB-CB 4.45Å; M254-C258 CarbonylContact O-C 3.52Å; M254-C258 WeakPolarHBondContact O-CA 3.38Å; G255-C258 PolarHBondContact O-N 2.81Å
259A83.5Confident82Confident41 Ų4149.4 Ų49.434%0.33931%0.309SS..  trans-85.4-11.2-178.100000114.3V257V257-A259 HydrophobicContact CG2-CB 3.91Å; V257-A259 PolarHBondContact O-N 3.32Å; V257-A259 VanDerWaalsContact O-N 3.17Å
260Q83.1Confident81.4Confident116 Ų11653.6 Ų53.654%0.54233%0.332SS..EExtended strand (participates in β ladder)trans-104.1131.3-177.9-65.7175.6-2100110.1W253 M254W253-Q260 CarbonylContact C-O 3.53Å; W253-Q260 VanDerWaalsContact CA-O 3.31Å; W253-Q260 WeakPolarHBondContact CA-O 3.06Å; W253-Q260 VanDerWaalsContact CE3-C 3.49Å; M254-Q260 HydrophobicContact CG-CB 4.33Å; M254-Q260 PolarHBondContact N-O 3.08Å; M254-Q260 PolarHBondContact O-N 3.36Å
261P81.7Confident81.3Confident66 Ų6652.8 Ų52.843%0.42933%0.326SS..EExtended strand (participates in β ladder)trans-68.9163.117031.7-35.3000110.5G252 W253G252-P261 CarbonylContact O-C 3.55Å; G252-P261 WeakPolarHBondContact O-CA 3Å; W253-P261 HydrophobicContact CE3-CB 4.35Å; W253-P261 HydrophobicContact CZ3-CB 4.18Å
262C85Confident81.3Confident11 Ų1154.1 Ų54.17%0.07434%0.337CS..PPolyproline II helixtrans-60.8145.2176.2-61.30000112.7G252 T266 C271 H285G252-C262 WeakPolarHBondContact CA-SG 3.23Å; G252-C262 PolarHBondContact O-N 3.01Å; C262-T266 VanDerWaalsContact CB-O 3.23Å; C262-T266 WeakPolarHBondContact CB-O 3Å; C262-C271 WeakPolarHBondContact CA-SG 3.4Å; C262-C271 HydrophobicContact CB-CB 3.67Å; C262-C271 WeakPolarHBondContact CB-SG 3.17Å; C262-C271 WeakPolarHBondContact SG-CA 3.25Å; C262-C271 WeakPolarHBondContact SG-CB 3.46Å; C262-C271 CovalentContact SG-SG 2.02Å; C262-C271 PolarHBondContact SG-SG 2.83Å; C262-H285 HydrophobicContact CB-CB 4.11Å
263P82.6Confident81.2Confident62 Ų6259 Ų5940%0.40336%0.36SS..PPolyproline II helixtrans-66.3154176.829.1-35.8000111.1M254 G265 T266M254-P263 HydrophobicContact SD-CG 4.47Å; P263-G265 PolarHBondContact O-N 2.95Å; P263-G265 VanDerWaalsContact O-N 3.09Å; P263-T266 PolarHBondContact O-N 2.8Å; P263-T266 VanDerWaalsContact O-N 3.1Å
264P77.5Confident81.1Confident144 Ų14462.4 Ų62.494%0.93538%0.383SS*.THydrogen-bonded Turntrans-56118.7178.2-24.534.3000111.3
265G76.4Confident81Confident36 Ų3660.3 Ų60.337%0.37137%0.374SS..THydrogen-bonded Turntrans107.6-2.4-178.100000115.5P263 C275P263-G265 PolarHBondContact O-N 2.95Å; P263-G265 VanDerWaalsContact O-N 3.09Å; G265-C275 VanDerWaalsContact C-SG 3.6Å; G265-C275 WeakPolarHBondContact O-CB 3.17Å; G265-C275 PolarHBondContact O-N 3.15Å
266T84.7Confident81Confident28 Ų2860.8 Ų60.817%0.17237%0.372CS..EExtended strand (participates in β ladder)trans-134.1157.516869.70000113.2C262 P263 C271 Q273 C275C262-T266 VanDerWaalsContact CB-O 3.23Å; C262-T266 WeakPolarHBondContact CB-O 3Å; P263-T266 PolarHBondContact O-N 2.8Å; P263-T266 VanDerWaalsContact O-N 3.1Å; T266-C271 WeakPolarHBondContact CB-O 3.12Å; T266-C271 PolarHBondContact OG1-O 3.41Å; T266-Q273 CarbonylContact C-O 3.5Å; T266-Q273 VanDerWaalsContact CA-O 3.23Å; T266-Q273 WeakPolarHBondContact CA-O 3.42Å; T266-Q273 WeakPolarHBondContact CB-O 3.37Å; T266-C275 VanDerWaalsContact C-SG 3.58Å
267F85.6Confident81.1Confident30 Ų3057.9 Ų57.913%0.13235%0.346CS..EExtended strand (participates in β ladder)trans-146.7-176.6-177.978.2-79.1000112.1C271 S272 Q273 D274 H285 G288F267-C271 CarbonylContact O-C 3.52Å; F267-C271 WeakPolarHBondContact O-CA 2.97Å; F267-S272 PolarHBondContact O-N 3.33Å; F267-Q273 HydrophobicContact CD1-CB 3.89Å; F267-Q273 WeakPolarHBondContact CD1-O 3.21Å; F267-Q273 HydrophobicContact CE1-CB 3.59Å; F267-Q273 HydrophobicContact CE2-CB 4.32Å; F267-Q273 HydrophobicContact CG-CB 4.38Å; F267-Q273 HydrophobicContact CZ-CB 3.83Å; F267-Q273 VanDerWaalsContact CZ-OE1 3.23Å; F267-Q273 PolarHBondContact N-O 2.85Å; F267-Q273 PolarHBondContact O-N 2.94Å; F267-Q273 VanDerWaalsContact O-N 3.17Å; F267-D274 WeakPolarHBondContact CE1-O 3.02Å; F267-H285 WeakPolarHBondContact CA-O 3.42Å; F267-H285 WeakPolarHBondContact CB-O 3.37Å; F267-G288 VanDerWaalsContact CD2-N 3.3Å
268G76.6Confident80.8Confident6 Ų659.3 Ų59.36%0.06235%0.349CS..SBendtrans78.6-168.7173.400000113.3P251 G252 N270 C271P251-G268 WeakPolarHBondContact CA-O 3.19Å; G252-G268 PolarHBondContact N-O 3.22Å; G268-N270 PolarHBondContact O-N 3.35Å; G268-C271 PolarHBondContact O-N 2.03Å; G268-C271 VanDerWaalsContact O-N 3.09Å
269Q79.7Confident80.3Confident99 Ų9964.1 Ų64.146%0.46337%0.371SS..BIsolated β-bridgetrans-68.7128.9-172.2-158176.416.300111.4C249 C271 S272C249-Q269 WeakPolarHBondContact O-CG 3.49Å; C249-Q269 PolarHBondContact O-NE2 3.43Å; Q269-C271 PolarHBondContact O-N 3.12Å; Q269-C271 VanDerWaalsContact O-N 3.09Å; Q269-S272 WeakPolarHBondContact O-CB 3.19Å; Q269-S272 PolarHBondContact O-N 3.31Å; Q269-S272 PolarHBondContact O-OG 3.14Å
270N73.4Confident79.8Confident90 Ų9065 Ų6548%0.48139%0.385SS..THydrogen-bonded Turntrans50.325.4-169.7-60.4-42.1000113.9C249 G268 S272C249-N270 WeakPolarHBondContact CB-OD1 3.49Å; C249-N270 PolarHBondContact N-OD1 3.11Å; G268-N270 PolarHBondContact O-N 3.35Å; N270-S272 PolarHBondContact O-N 3.22Å
271C79.9Confident79.5Confident13 Ų1360 Ų609%0.08836%0.364CS..THydrogen-bonded Turntrans58.732179.8-47.20000114.3M254 C262 T266 F267 G268 Q269M254-C271 VanDerWaalsContact CB-SG 3.6Å; M254-C271 HydrophobicContact SD-CB 4.23Å; C262-C271 WeakPolarHBondContact CA-SG 3.4Å; C262-C271 HydrophobicContact CB-CB 3.67Å; C262-C271 WeakPolarHBondContact CB-SG 3.17Å; C262-C271 WeakPolarHBondContact SG-CA 3.25Å; C262-C271 WeakPolarHBondContact SG-CB 3.46Å; C262-C271 CovalentContact SG-SG 2.02Å; C262-C271 PolarHBondContact SG-SG 2.83Å; T266-C271 WeakPolarHBondContact CB-O 3.12Å; T266-C271 PolarHBondContact OG1-O 3.41Å; F267-C271 CarbonylContact O-C 3.52Å; F267-C271 WeakPolarHBondContact O-CA 2.97Å; G268-C271 PolarHBondContact O-N 2.03Å; G268-C271 VanDerWaalsContact O-N 3.09Å; Q269-C271 PolarHBondContact O-N 3.12Å; Q269-C271 VanDerWaalsContact O-N 3.09Å
272S81.1Confident79.4Confident92 Ų9264 Ų6464%0.64338%0.377SS*.  trans-861.9-171.458.10000115.5F267 Q269 N270F267-S272 PolarHBondContact O-N 3.33Å; Q269-S272 WeakPolarHBondContact O-CB 3.19Å; Q269-S272 PolarHBondContact O-N 3.31Å; Q269-S272 PolarHBondContact O-OG 3.14Å; N270-S272 PolarHBondContact O-N 3.22Å
273Q80.2Confident79.3Confident101 Ų10165.1 Ų65.147%0.47239%0.385SS..EExtended strand (participates in β ladder)trans-117.3125.8178.8-57.1-173.923.800110T266 F267T266-Q273 CarbonylContact C-O 3.5Å; T266-Q273 VanDerWaalsContact CA-O 3.23Å; T266-Q273 WeakPolarHBondContact CA-O 3.42Å; T266-Q273 WeakPolarHBondContact CB-O 3.37Å; F267-Q273 HydrophobicContact CD1-CB 3.89Å; F267-Q273 WeakPolarHBondContact CD1-O 3.21Å; F267-Q273 HydrophobicContact CE1-CB 3.59Å; F267-Q273 HydrophobicContact CE2-CB 4.32Å; F267-Q273 HydrophobicContact CG-CB 4.38Å; F267-Q273 HydrophobicContact CZ-CB 3.83Å; F267-Q273 VanDerWaalsContact CZ-OE1 3.23Å; F267-Q273 PolarHBondContact N-O 2.85Å; F267-Q273 PolarHBondContact O-N 2.94Å; F267-Q273 VanDerWaalsContact O-N 3.17Å
274D82.5Confident79.3Confident136 Ų13665.5 Ų65.573%0.72738%0.383SS*.EExtended strand (participates in β ladder)trans-68.5139.1174.1-61.8-58.2000110.8F267 P276F267-D274 WeakPolarHBondContact CE1-O 3.02Å; D274-P276 VanDerWaalsContact O-CD 3.23Å; D274-P276 WeakPolarHBondContact O-CD 3.29Å
275C80.1Confident79.3Confident22 Ų2261.7 Ų61.715%0.14935%0.353CS..  trans-77.9117.6179.5-76.20000112.3G265 T266 C277 C283G265-C275 VanDerWaalsContact C-SG 3.6Å; G265-C275 WeakPolarHBondContact O-CB 3.17Å; G265-C275 PolarHBondContact O-N 3.15Å; T266-C275 VanDerWaalsContact C-SG 3.58Å; C275-C277 PolarHBondContact O-N 2.74Å; C275-C283 HydrophobicContact CB-CB 3.54Å; C275-C283 WeakPolarHBondContact CB-SG 3.5Å; C275-C283 WeakPolarHBondContact SG-CB 3.33Å; C275-C283 CovalentContact SG-SG 2.03Å; C275-C283 PolarHBondContact SG-SG 3.43Å
276P79.3Confident79.6Confident41 Ų4162.7 Ų62.727%0.26635%0.352SS..  trans-49-6.9174.9-38.943.8000121.5D274 H278 R300D274-P276 VanDerWaalsContact O-CD 3.23Å; D274-P276 WeakPolarHBondContact O-CD 3.29Å; P276-H278 PolarHBondContact O-CD2 3.19Å; P276-H278 VanDerWaalsContact O-CD2 3.28Å; P276-H278 PolarHBondContact O-NE2 3.4Å; P276-R300 HydrophobicContact CB-CB 4.2Å; P276-R300 HydrophobicContact CB-CG 3.69Å; P276-R300 VanDerWaalsContact CB-CZ 3.47Å; P276-R300 PolarHBondContact O-NE 3.24Å; P276-R300 PolarHBondContact O-NH2 3.22Å
277C81.7Confident79.4Confident30 Ų3065.3 Ų65.320%0.20337%0.368CS..  trans-76.9127.2-154.8-48.10000114.6C275 G281 C290C275-C277 PolarHBondContact O-N 2.74Å; C277-G281 WeakPolarHBondContact CB-O 2.98Å; C277-C290 WeakPolarHBondContact CA-SG 3.43Å; C277-C290 HydrophobicContact CB-CB 3.83Å; C277-C290 WeakPolarHBondContact CB-SG 3.41Å; C277-C290 VanDerWaalsContact SG-CA 3.57Å; C277-C290 WeakPolarHBondContact SG-CB 3.44Å; C277-C290 CovalentContact SG-SG 2.04Å; C277-C290 PolarHBondContact SG-SG 2.66Å
278H78.7Confident79Confident81 Ų8164.3 Ų64.338%0.37537%0.366SS..  trans-96.5170.9176.7-61.4-74.7000112.2P276 G280 G281 R300P276-H278 PolarHBondContact O-CD2 3.19Å; P276-H278 VanDerWaalsContact O-CD2 3.28Å; P276-H278 PolarHBondContact O-NE2 3.4Å; H278-G280 PolarHBondContact O-N 3.02Å; H278-G281 PolarHBondContact O-N 2.85Å; H278-R300 PolarHBondContact N-O 3.45Å; H278-R300 PolarHBondContact NE2-NH2 3.35Å
279H73.6Confident79.2Confident101 Ų10170.7 Ų70.747%0.46840%0.395SS..THydrogen-bonded Turntrans50.429173.6-52.3116.8000116.4G281 T293 Y296 C301H279-G281 VanDerWaalsContact C-N 3.33Å; H279-T293 PolarHBondContact O-OG1 2.88Å; H279-Y296 HydrophobicContact CB-CD1 3.98Å; H279-Y296 HydrophobicContact CB-CD2 3.98Å; H279-Y296 HydrophobicContact CB-CE1 4.03Å; H279-Y296 HydrophobicContact CB-CE2 4.05Å; H279-Y296 HydrophobicContact CB-CG 3.98Å; H279-Y296 AromaticContact CD2-CE1 3.99Å; H279-Y296 AromaticContact CE1-CE1 3.95Å; H279-Y296 AromaticContact CG-CD1 3.76Å; H279-Y296 AromaticContact CG-CE1 3.58Å; H279-Y296 AromaticContact CG-CZ 3.98Å; H279-Y296 AromaticContact ND1-CD1 3.49Å; H279-Y296 WeakPolarHBondContact ND1-CD1 3.43Å; H279-Y296 AromaticContact ND1-CE1 3.57Å; H279-C301 PolarHBondContact ND1-O 2.02Å
280G72.3Confident79.4Confident61 Ų6166.6 Ų66.663%0.62938%0.376SS*.THydrogen-bonded Turntrans76.814.1-179.900000114.8H278H278-G280 PolarHBondContact O-N 3.02Å
281G76.3Confident79.8Confident11 Ų1167.5 Ų67.511%0.11338%0.378CS..PPolyproline II helixtrans-58.2136.9171.600000111.8C277 H278 H279 H291C277-G281 WeakPolarHBondContact CB-O 2.98Å; H278-G281 PolarHBondContact O-N 2.85Å; H279-G281 VanDerWaalsContact C-N 3.33Å; G281-H291 CarbonylContact C-O 3.52Å; G281-H291 VanDerWaalsContact CA-O 3.29Å; G281-H291 WeakPolarHBondContact CA-O 3.5Å
282Q80.4Confident80Confident148 Ų14867.3 Ų67.369%0.69238%0.376SS*.EExtended strand (participates in β ladder)trans-84.6133.2-178-62.6-177.312.100109.9H291Q282-H291 PolarHBondContact N-O 3.36Å; Q282-H291 WeakPolarHBondContact O-CB 3.05Å; Q282-H291 PolarHBondContact O-N 2.86Å
283C83.5Confident80Confident35 Ų3565.4 Ų65.424%0.23636%0.361CS..EExtended strand (participates in β ladder)trans-88.7131.6179-168.40000110.8C275 H285C275-C283 HydrophobicContact CB-CB 3.54Å; C275-C283 WeakPolarHBondContact CB-SG 3.5Å; C275-C283 WeakPolarHBondContact SG-CB 3.33Å; C275-C283 CovalentContact SG-SG 2.03Å; C275-C283 PolarHBondContact SG-SG 3.43Å; C283-H285 PolarHBondContact O-N 2.03Å
284D81.9Confident79.9Confident70 Ų7062.6 Ų62.637%0.37436%0.355SS..PPolyproline II helixtrans-66.5118.3164.5179.2-76.4000109.4V286 T287 G288 Q289D284-V286 PolarHBondContact O-N 2.81Å; D284-V286 PolarHBondContact OD1-N 3.43Å; D284-T287 WeakPolarHBondContact CB-OG1 3.46Å; D284-T287 WeakPolarHBondContact OD1-CB 3Å; D284-T287 PolarHBondContact OD1-N 2.83Å; D284-T287 PolarHBondContact OD1-OG1 3.5Å; D284-G288 WeakPolarHBondContact O-CA 3.41Å; D284-G288 PolarHBondContact O-N 2.88Å; D284-Q289 HydrophobicContact CB-CB 4.45Å; D284-Q289 PolarHBondContact N-O 3.4Å
285H77.6Confident79.7Confident64 Ų6456.2 Ų56.230%0.29632%0.321SS..THydrogen-bonded Turntrans-65.1-23.8-171.866.5101.8000113.7G252 C262 F267 C283G252-H285 WeakPolarHBondContact CA-O 3.26Å; G252-H285 PolarHBondContact O-ND1 2.7Å; C262-H285 HydrophobicContact CB-CB 4.11Å; F267-H285 WeakPolarHBondContact CA-O 3.42Å; F267-H285 WeakPolarHBondContact CB-O 3.37Å; C283-H285 PolarHBondContact O-N 2.03Å
286V81.6Confident79.9Confident57 Ų5757.7 Ų57.735%0.34532%0.324SS..THydrogen-bonded Turntrans-87.5-47.1-178.1-178.40000111.2P251 D284P251-V286 HydrophobicContact CB-CG1 4.36Å; D284-V286 PolarHBondContact O-N 2.81Å; D284-V286 PolarHBondContact OD1-N 3.43Å
287T82.1Confident79.9Confident83 Ų8358.7 Ų58.751%0.50933%0.326SS..THydrogen-bonded Turntrans-101.6-21.2-167.761.90000114.2D284 Q289D284-T287 WeakPolarHBondContact CB-OG1 3.46Å; D284-T287 WeakPolarHBondContact OD1-CB 3Å; D284-T287 PolarHBondContact OD1-N 2.83Å; D284-T287 PolarHBondContact OD1-OG1 3.5Å; T287-Q289 VanDerWaalsContact C-N 3.27Å; T287-Q289 PolarHBondContact OG1-N 3.25Å
288G76.2Confident79.7Confident10 Ų1058.3 Ų58.310%0.10333%0.327CS..  trans79.73.5-174.200000114.7F267 D284F267-G288 VanDerWaalsContact CD2-N 3.3Å; D284-G288 WeakPolarHBondContact O-CA 3.41Å; D284-G288 PolarHBondContact O-N 2.88Å
289Q82Confident79.6Confident140 Ų14061.3 Ų61.365%0.65435%0.346SS*.  trans-69.8133.1-179.6-172.3172.92.500111D284 T287D284-Q289 HydrophobicContact CB-CB 4.45Å; D284-Q289 PolarHBondContact N-O 3.4Å; T287-Q289 VanDerWaalsContact C-N 3.27Å; T287-Q289 PolarHBondContact OG1-N 3.25Å
290C83.4Confident80Confident12 Ų1261.8 Ų61.88%0.08134%0.344CS..EExtended strand (participates in β ladder)trans-87.5129.2179.4-59.60000112C277 D299C277-C290 WeakPolarHBondContact CA-SG 3.43Å; C277-C290 HydrophobicContact CB-CB 3.83Å; C277-C290 WeakPolarHBondContact CB-SG 3.41Å; C277-C290 VanDerWaalsContact SG-CA 3.57Å; C277-C290 WeakPolarHBondContact SG-CB 3.44Å; C277-C290 CovalentContact SG-SG 2.04Å; C277-C290 PolarHBondContact SG-SG 2.66Å; C290-D299 WeakPolarHBondContact CB-O 3.45Å
291H82.3Confident80.4Confident109 Ų10958.9 Ų58.951%0.50531%0.314SS..EExtended strand (participates in β ladder)trans-102.5106.8175-172.391.5000109.2G281 Q282 F312G281-H291 CarbonylContact C-O 3.52Å; G281-H291 VanDerWaalsContact CA-O 3.29Å; G281-H291 WeakPolarHBondContact CA-O 3.5Å; Q282-H291 PolarHBondContact N-O 3.36Å; Q282-H291 WeakPolarHBondContact O-CB 3.05Å; Q282-H291 PolarHBondContact O-N 2.86Å; H291-F312 AromaticContact CD2-CE2 3.75Å; H291-F312 AromaticContact CE1-CE2 3.52Å; H291-F312 AromaticContact CE1-CZ 3.26Å; H291-F312 WeakPolarHBondContact CE1-CZ 3.01Å; H291-F312 AromaticContact ND1-CZ 3.74Å; H291-F312 AromaticContact NE2-CE2 3.32Å; H291-F312 VanDerWaalsContact NE2-CE2 3.32Å; H291-F312 WeakPolarHBondContact NE2-CE2 3.34Å; H291-F312 AromaticContact NE2-CZ 3.59Å
292C82.9Confident80.8Confident9 Ų962 Ų626%0.06133%0.325CS..PPolyproline II helixtrans-79.6145.9-164.5-54.10000114.5Y296 C301 F312C292-Y296 WeakPolarHBondContact CB-O 3.48Å; C292-C301 WeakPolarHBondContact CA-SG 3.05Å; C292-C301 HydrophobicContact CB-CB 3.73Å; C292-C301 WeakPolarHBondContact CB-SG 3.44Å; C292-C301 WeakPolarHBondContact SG-CA 3.27Å; C292-C301 WeakPolarHBondContact SG-CB 3.08Å; C292-C301 CovalentContact SG-SG 2.04Å; C292-C301 PolarHBondContact SG-SG 2.04Å; C292-F312 WeakPolarHBondContact O-CD2 3.5Å; C292-F312 WeakPolarHBondContact O-CE2 3.29Å
293T80.6Confident80.9Confident52 Ų5259.3 Ų59.332%0.31931%0.313SS..PPolyproline II helixtrans-65.7152.816942.90000110.4H279 G295 Y296H279-T293 PolarHBondContact O-OG1 2.88Å; T293-G295 PolarHBondContact O-N 2.8Å; T293-Y296 PolarHBondContact O-N 3.22Å; T293-Y296 VanDerWaalsContact O-N 3.11Å
294A79.3Confident80.7Confident42 Ų4263.5 Ų63.535%0.34733%0.329SS..THydrogen-bonded Turntrans-58.1138179.600000111.1G311 T329A294-G311 WeakPolarHBondContact CA-O 3.49Å; A294-T329 WeakPolarHBondContact O-CG2 3.48Å
295G78.4Confident80.8Confident2 Ų260.9 Ų60.92%0.02132%0.316CS..THydrogen-bonded Turntrans91.8-8.9-17200000115.2T293 E304 C305 G311 P328T293-G295 PolarHBondContact O-N 2.8Å; G295-E304 WeakPolarHBondContact O-CA 3.3Å; G295-C305 VanDerWaalsContact CA-SG 3.52Å; G295-C305 PolarHBondContact O-N 3.02Å; G295-C305 PolarHBondContact O-SG 3.48Å; G295-G311 PolarHBondContact N-O 3.33Å; G295-P328 WeakPolarHBondContact CA-O 3.23Å
296Y84.1Confident81Confident54 Ų5461.2 Ų61.221%0.21232%0.323CS..EExtended strand (participates in β ladder)trans-124.2150.5179.9-63-83.1000113.1H279 C292 T293 E303 E304H279-Y296 HydrophobicContact CB-CD1 3.98Å; H279-Y296 HydrophobicContact CB-CD2 3.98Å; H279-Y296 HydrophobicContact CB-CE1 4.03Å; H279-Y296 HydrophobicContact CB-CE2 4.05Å; H279-Y296 HydrophobicContact CB-CG 3.98Å; H279-Y296 AromaticContact CD2-CE1 3.99Å; H279-Y296 AromaticContact CE1-CE1 3.95Å; H279-Y296 AromaticContact CG-CD1 3.76Å; H279-Y296 AromaticContact CG-CE1 3.58Å; H279-Y296 AromaticContact CG-CZ 3.98Å; H279-Y296 AromaticContact ND1-CD1 3.49Å; H279-Y296 WeakPolarHBondContact ND1-CD1 3.43Å; H279-Y296 AromaticContact ND1-CE1 3.57Å; C292-Y296 WeakPolarHBondContact CB-O 3.48Å; T293-Y296 PolarHBondContact O-N 3.22Å; T293-Y296 VanDerWaalsContact O-N 3.11Å; Y296-E303 CarbonylContact C-O 3.4Å; Y296-E303 VanDerWaalsContact CA-O 3.23Å; Y296-E303 WeakPolarHBondContact CA-O 3.44Å; Y296-E304 HydrophobicContact CD1-CG 3.78Å; Y296-E304 HydrophobicContact CE1-CG 3.34Å; Y296-E304 PolarHBondContact OH-OE1 2.83Å
297M79.8Confident80.9Confident62 Ų6268.4 Ų68.431%0.30535%0.35SS..EExtended strand (participates in β ladder)trans-147.8-174.617963.1176.1-76.900112.5C301 Q302 E303 P306 C314M297-C301 CarbonylContact O-C 3.46Å; M297-C301 WeakPolarHBondContact O-CA 3.26Å; M297-Q302 PolarHBondContact O-N 3.1Å; M297-E303 HydrophobicContact CG-CB 4.08Å; M297-E303 PolarHBondContact N-O 2.94Å; M297-E303 PolarHBondContact O-N 2.99Å; M297-E303 VanDerWaalsContact O-N 3.09Å; M297-P306 HydrophobicContact SD-CG 4.42Å; M297-C314 HydrophobicContact SD-CB 4.17Å
298G76.4Confident80.7Confident22 Ų2266 Ų6623%0.22734%0.342CS..SBendtrans83.3157.2-172.400000112.9R300 C301G298-R300 PolarHBondContact O-N 3.34Å; G298-C301 PolarHBondContact O-N 2.04Å
299D76.6Confident81.1Confident143 Ų14367.1 Ų67.177%0.76535%0.347SS*.THydrogen-bonded Turntrans-61-17.8-166.9-56.5-34000115.7C290C290-D299 WeakPolarHBondContact CB-O 3.45Å
300R81.4Confident81.2Confident112 Ų11262 Ų6242%0.42332%0.323SS..THydrogen-bonded Turntrans-119.311.3175.4-52.1172.147.8128.27.3112.9P276 H278 G298 Q302P276-R300 HydrophobicContact CB-CB 4.2Å; P276-R300 HydrophobicContact CB-CG 3.69Å; P276-R300 VanDerWaalsContact CB-CZ 3.47Å; P276-R300 PolarHBondContact O-NE 3.24Å; P276-R300 PolarHBondContact O-NH2 3.22Å; H278-R300 PolarHBondContact N-O 3.45Å; H278-R300 PolarHBondContact NE2-NH2 3.35Å; G298-R300 PolarHBondContact O-N 3.34Å; R300-Q302 VanDerWaalsContact C-N 3.28Å; R300-Q302 VanDerWaalsContact C-OE1 3.29Å; R300-Q302 VanDerWaalsContact CA-OE1 3.24Å; R300-Q302 VanDerWaalsContact CB-OE1 3.26Å; R300-Q302 PolarHBondContact O-N 3.14Å
301C82.2Confident80.9Confident0 Ų061.8 Ų61.80%032%0.323CS..SBendtrans60.234.8-174-45.60000113.7H279 C292 M297 G298H279-C301 PolarHBondContact ND1-O 2.02Å; C292-C301 WeakPolarHBondContact CA-SG 3.05Å; C292-C301 HydrophobicContact CB-CB 3.73Å; C292-C301 WeakPolarHBondContact CB-SG 3.44Å; C292-C301 WeakPolarHBondContact SG-CA 3.27Å; C292-C301 WeakPolarHBondContact SG-CB 3.08Å; C292-C301 CovalentContact SG-SG 2.04Å; C292-C301 PolarHBondContact SG-SG 2.04Å; M297-C301 CarbonylContact O-C 3.46Å; M297-C301 WeakPolarHBondContact O-CA 3.26Å; G298-C301 PolarHBondContact O-N 2.04Å
302Q84.6Confident80.6Confident75 Ų7560.1 Ų60.135%0.3531%0.314SS..  trans-86-18.1-176.572.5-76.2-7.800114.6M297 R300M297-Q302 PolarHBondContact O-N 3.1Å; R300-Q302 VanDerWaalsContact C-N 3.28Å; R300-Q302 VanDerWaalsContact C-OE1 3.29Å; R300-Q302 VanDerWaalsContact CA-OE1 3.24Å; R300-Q302 VanDerWaalsContact CB-OE1 3.26Å; R300-Q302 PolarHBondContact O-N 3.14Å
303E81.1Confident80.3Confident92 Ų9265.3 Ų65.343%0.4334%0.337SS..EExtended strand (participates in β ladder)trans-106145-176.1-78.5143.8-127.500111.3Y296 M297Y296-E303 CarbonylContact C-O 3.4Å; Y296-E303 VanDerWaalsContact CA-O 3.23Å; Y296-E303 WeakPolarHBondContact CA-O 3.44Å; M297-E303 HydrophobicContact CG-CB 4.08Å; M297-E303 PolarHBondContact N-O 2.94Å; M297-E303 PolarHBondContact O-N 2.99Å; M297-E303 VanDerWaalsContact O-N 3.09Å
304E80.9Confident80.3Confident124 Ų12463.4 Ų63.458%0.57933%0.326SS*.EExtended strand (participates in β ladder)trans-87.5155.8169.9-73.6-178.3167.700110.9G295 Y296G295-E304 WeakPolarHBondContact O-CA 3.3Å; Y296-E304 HydrophobicContact CD1-CG 3.78Å; Y296-E304 HydrophobicContact CE1-CG 3.34Å; Y296-E304 PolarHBondContact OH-OE1 2.83Å
305C83.6Confident80.3Confident14 Ų1465.7 Ų65.710%0.09534%0.339CS..PPolyproline II helixtrans-60.4135.2-178.1-69.90000113.1G295 C314 P328G295-C305 VanDerWaalsContact CA-SG 3.52Å; G295-C305 PolarHBondContact O-N 3.02Å; G295-C305 PolarHBondContact O-SG 3.48Å; C305-C314 WeakPolarHBondContact CA-SG 3.48Å; C305-C314 HydrophobicContact CB-CB 3.67Å; C305-C314 WeakPolarHBondContact CB-SG 3.43Å; C305-C314 WeakPolarHBondContact SG-CA 3.38Å; C305-C314 WeakPolarHBondContact SG-CB 3.5Å; C305-C314 CovalentContact SG-SG 2.03Å; C305-C314 PolarHBondContact SG-SG 3.49Å; C305-P328 HydrophobicContact CB-CB 3.82Å
306P80.8Confident80.4Confident71 Ų7170.6 Ų70.646%0.46136%0.362SS..PPolyproline II helixtrans-66.1148.8179.126.3-33.4000112M297 G308 T309M297-P306 HydrophobicContact SD-CG 4.42Å; P306-G308 PolarHBondContact O-N 2.96Å; P306-T309 WeakPolarHBondContact CD-OG1 3.26Å; P306-T309 WeakPolarHBondContact CG-OG1 3.34Å; P306-T309 PolarHBondContact O-N 3.35Å; P306-T309 PolarHBondContact O-OG1 3.31Å
307F79.4Confident80.3Confident208 Ų20878.4 Ų78.491%0.91239%0.391SS*.THydrogen-bonded Turntrans-47.4129.7-175.3-65.1-76.7000113.3
308G77.9Confident80.4Confident33 Ų3376.4 Ų76.434%0.3438%0.383SS..THydrogen-bonded Turntrans848.3-177.400000114.8P306 C318P306-G308 PolarHBondContact O-N 2.96Å; G308-C318 PolarHBondContact O-N 3.32Å
309T84.6Confident80.7Confident33 Ų3379 Ų7920%0.20239%0.392CS..EExtended strand (participates in β ladder)trans-127.5154.1171.867.40000112.4P306 C314 Q316P306-T309 WeakPolarHBondContact CD-OG1 3.26Å; P306-T309 WeakPolarHBondContact CG-OG1 3.34Å; P306-T309 PolarHBondContact O-N 3.35Å; P306-T309 PolarHBondContact O-OG1 3.31Å; T309-C314 WeakPolarHBondContact CB-O 3.42Å; T309-Q316 CarbonylContact C-O 3.55Å; T309-Q316 VanDerWaalsContact CA-O 3.23Å; T309-Q316 WeakPolarHBondContact CA-O 3.18Å
310F84.9Confident81Confident34 Ų3473.6 Ų73.615%0.14937%0.365CS..EExtended strand (participates in β ladder)trans-151.8171-177.376.5-83.5000113.6C314 Q316 P328F310-C314 CarbonylContact O-C 3.47Å; F310-Q316 HydrophobicContact CD1-CB 3.86Å; F310-Q316 WeakPolarHBondContact CD1-O 3.05Å; F310-Q316 HydrophobicContact CD2-CB 4.35Å; F310-Q316 HydrophobicContact CE1-CB 3.55Å; F310-Q316 HydrophobicContact CE2-CB 4.07Å; F310-Q316 HydrophobicContact CG-CB 4.27Å; F310-Q316 HydrophobicContact CZ-CB 3.66Å; F310-Q316 HydrophobicContact CZ-CG 4.47Å; F310-Q316 VanDerWaalsContact CZ-OE1 3.25Å; F310-Q316 PolarHBondContact N-O 2.84Å; F310-Q316 PolarHBondContact O-N 2.81Å; F310-P328 CarbonylContact C-O 3.47Å; F310-P328 WeakPolarHBondContact CA-O 3.31Å; F310-P328 VanDerWaalsContact CB-O 3.29Å; F310-P328 WeakPolarHBondContact CB-O 3.01Å
311G77.4Confident80.9Confident7 Ų772.2 Ų72.27%0.07236%0.363CS..SBendtrans87-160.9171.300000114A294 G295 Q313 C314 P328A294-G311 WeakPolarHBondContact CA-O 3.49Å; G295-G311 PolarHBondContact N-O 3.33Å; G311-Q313 PolarHBondContact O-N 3.02Å; G311-C314 PolarHBondContact O-N 3.21Å; G311-P328 PolarHBondContact N-O 2.85Å
312F76.4Confident80.4Confident73 Ų7376.2 Ų76.232%0.3238%0.384SS..G310 helixtrans-67129.6178.1176.9-96.9000111H291 C292 C314 S315H291-F312 AromaticContact CD2-CE2 3.75Å; H291-F312 AromaticContact CE1-CE2 3.52Å; H291-F312 AromaticContact CE1-CZ 3.26Å; H291-F312 WeakPolarHBondContact CE1-CZ 3.01Å; H291-F312 AromaticContact ND1-CZ 3.74Å; H291-F312 AromaticContact NE2-CE2 3.32Å; H291-F312 VanDerWaalsContact NE2-CE2 3.32Å; H291-F312 WeakPolarHBondContact NE2-CE2 3.34Å; H291-F312 AromaticContact NE2-CZ 3.59Å; C292-F312 WeakPolarHBondContact O-CD2 3.5Å; C292-F312 WeakPolarHBondContact O-CE2 3.29Å; F312-C314 PolarHBondContact O-N 3Å; F312-S315 WeakPolarHBondContact O-CB 3.01Å; F312-S315 PolarHBondContact O-N 2.9Å; F312-S315 PolarHBondContact O-OG 3.06Å
313Q74.9Confident79.7Confident118 Ų11875.3 Ų75.355%0.55140%0.395SS*.G310 helixtrans49.525.3-174-72.2177.2-21.100113.9G311 S315G311-Q313 PolarHBondContact O-N 3.02Å; Q313-S315 PolarHBondContact O-N 3.11Å
314C80.7Confident79.4Confident13 Ų1371.6 Ų71.69%0.08838%0.381CS..G310 helixtrans55.927.1178.5-43.10000113.5M297 C305 T309 F310 G311 F312 Q316M297-C314 HydrophobicContact SD-CB 4.17Å; C305-C314 WeakPolarHBondContact CA-SG 3.48Å; C305-C314 HydrophobicContact CB-CB 3.67Å; C305-C314 WeakPolarHBondContact CB-SG 3.43Å; C305-C314 WeakPolarHBondContact SG-CA 3.38Å; C305-C314 WeakPolarHBondContact SG-CB 3.5Å; C305-C314 CovalentContact SG-SG 2.03Å; C305-C314 PolarHBondContact SG-SG 3.49Å; T309-C314 WeakPolarHBondContact CB-O 3.42Å; F310-C314 CarbonylContact O-C 3.47Å; G311-C314 PolarHBondContact O-N 3.21Å; F312-C314 PolarHBondContact O-N 3Å; C314-Q316 VanDerWaalsContact C-N 3.31Å; C314-Q316 PolarHBondContact O-N 3.2Å
315S80.6Confident79.3Confident89 Ų8971.7 Ų71.762%0.62238%0.382SS*.  trans-76.1-13.3-169.754.20000114.4F312 Q313F312-S315 WeakPolarHBondContact O-CB 3.01Å; F312-S315 PolarHBondContact O-N 2.9Å; F312-S315 PolarHBondContact O-OG 3.06Å; Q313-S315 PolarHBondContact O-N 3.11Å
316Q79.8Confident79.4Confident106 Ų10672.3 Ų72.350%0.49539%0.386SS..EExtended strand (participates in β ladder)trans-105135.3-178.6-55.8-172.126.700110.6T309 F310 C314T309-Q316 CarbonylContact C-O 3.55Å; T309-Q316 VanDerWaalsContact CA-O 3.23Å; T309-Q316 WeakPolarHBondContact CA-O 3.18Å; F310-Q316 HydrophobicContact CD1-CB 3.86Å; F310-Q316 WeakPolarHBondContact CD1-O 3.05Å; F310-Q316 HydrophobicContact CD2-CB 4.35Å; F310-Q316 HydrophobicContact CE1-CB 3.55Å; F310-Q316 HydrophobicContact CE2-CB 4.07Å; F310-Q316 HydrophobicContact CG-CB 4.27Å; F310-Q316 HydrophobicContact CZ-CB 3.66Å; F310-Q316 HydrophobicContact CZ-CG 4.47Å; F310-Q316 VanDerWaalsContact CZ-OE1 3.25Å; F310-Q316 PolarHBondContact N-O 2.84Å; F310-Q316 PolarHBondContact O-N 2.81Å; C314-Q316 VanDerWaalsContact C-N 3.31Å; C314-Q316 PolarHBondContact O-N 3.2Å
317R81.8Confident79.4Confident217 Ų21770.7 Ų70.782%0.81938%0.376SS*.EExtended strand (participates in β ladder)trans-88.1135.5176175.2174.1-72.9-158.3-1.5110.6
318C81.9Confident79.3Confident21 Ų2163 Ų6314%0.14235%0.347CS..  trans-71.1146.4173.1-56.90000111.9G308 C326G308-C318 PolarHBondContact O-N 3.32Å; C318-C326 HydrophobicContact CB-CB 3.5Å; C318-C326 WeakPolarHBondContact CB-SG 3.49Å; C318-C326 WeakPolarHBondContact SG-CB 3.28Å; C318-C326 CovalentContact SG-SG 2.02Å; C318-C326 PolarHBondContact SG-SG 2.87Å
319D82.9Confident79.2Confident77 Ų7765 Ų6541%0.41235%0.353SS..  trans-134.870.4-175.5-166.9-9000109.3H321 R343D319-H321 IonicContact OD1-CE1 3.93Å; D319-R343 WeakPolarHBondContact O-CD 3.49Å; D319-R343 WeakPolarHBondContact O-CG 3.42Å; D319-R343 PolarHBondContact O-NE 2.84Å; D319-R343 IonicContact OD1-CZ 3.15Å; D319-R343 IonicContact OD1-NH1 3.17Å; D319-R343 PolarHBondContact OD1-NH1 3.17Å; D319-R343 VanDerWaalsContact OD1-NH1 3.14Å; D319-R343 IonicContact OD2-CZ 2.96Å; D319-R343 IonicContact OD2-NH1 2.71Å; D319-R343 PolarHBondContact OD2-NH1 3.13Å; D319-R343 IonicContact OD2-NH2 2.78Å; D319-R343 PolarHBondContact OD2-NH2 3.34Å
320C82.5Confident79Confident29 Ų2967.8 Ų67.820%0.19637%0.37CS..  trans-111.3131.6-178.6-52.80000109.1G324 C333C320-G324 VanDerWaalsContact CB-O 3.27Å; C320-G324 WeakPolarHBondContact CB-O 3.37Å; C320-C333 VanDerWaalsContact CA-SG 3.51Å; C320-C333 HydrophobicContact CB-CB 3.83Å; C320-C333 WeakPolarHBondContact CB-SG 3.46Å; C320-C333 WeakPolarHBondContact SG-CB 3.34Å; C320-C333 CovalentContact SG-SG 2.03Å; C320-C333 PolarHBondContact SG-SG 3.41Å
321H79.3Confident78.5Confident82 Ų8266.9 Ų66.938%0.3837%0.37SS..  trans-93172.7178.3-55.1-60.9000111.4D319 G323 G324 R343D319-H321 IonicContact OD1-CE1 3.93Å; H321-G323 PolarHBondContact O-N 3.24Å; H321-G324 PolarHBondContact O-N 2.03Å; H321-G324 VanDerWaalsContact O-N 3.08Å; H321-R343 WeakPolarHBondContact CB-O 3.21Å; H321-R343 PolarHBondContact N-O 3.35Å
322N72.8Confident78.7Confident84 Ų8469.4 Ų69.445%0.44939%0.39SS..THydrogen-bonded Turntrans53.430.6171.6-57.4-32.8000115.4Y339 C344N322-Y339 HydrophobicContact CB-CD1 4.19Å; N322-Y339 HydrophobicContact CB-CD2 4.28Å; N322-Y339 HydrophobicContact CB-CE1 4.45Å; N322-Y339 HydrophobicContact CB-CG 4.11Å; N322-C344 PolarHBondContact ND2-O 2.04Å
323G69.7Low79.1Confident56 Ų5667.2 Ų67.258%0.57738%0.384SS*.THydrogen-bonded Turntrans83.24177.900000115.8H321 Q325H321-G323 PolarHBondContact O-N 3.24Å; G323-Q325 PolarHBondContact O-N 3.49Å
324G75.2Confident79.4Confident14 Ų1469.1 Ų69.114%0.14439%0.393CS..  trans-58.1135.8178.100000113.1C320 H321 E334C320-G324 VanDerWaalsContact CB-O 3.27Å; C320-G324 WeakPolarHBondContact CB-O 3.37Å; H321-G324 PolarHBondContact O-N 2.03Å; H321-G324 VanDerWaalsContact O-N 3.08Å; G324-E334 CarbonylContact C-O 3.36Å; G324-E334 WeakPolarHBondContact CA-O 3.27Å
325Q79Confident79.3Confident127 Ų12770.5 Ų70.559%0.59340%0.402SS*.EExtended strand (participates in β ladder)trans-92.5148.9179.7-59.5-176.338.100109.9G323 C333 E334G323-Q325 PolarHBondContact O-N 3.49Å; Q325-C333 CarbonylContact O-C 3.53Å; Q325-C333 WeakPolarHBondContact O-CA 3.35Å; Q325-E334 PolarHBondContact N-O 2.89Å; Q325-E334 PolarHBondContact O-N 3.33Å
326C84.1Confident78.9Confident26 Ų2670.7 Ų70.718%0.17639%0.393CS..EExtended strand (participates in β ladder)trans-108.6144.4-178.861.80000113.1C318 P328 A332C318-C326 HydrophobicContact CB-CB 3.5Å; C318-C326 WeakPolarHBondContact CB-SG 3.49Å; C318-C326 WeakPolarHBondContact SG-CB 3.28Å; C318-C326 CovalentContact SG-SG 2.02Å; C318-C326 PolarHBondContact SG-SG 2.87Å; C326-P328 WeakPolarHBondContact O-CD 3.34Å; C326-A332 WeakPolarHBondContact CA-O 3.49Å
327S82.3Confident78.3Confident37 Ų3769.8 Ų69.826%0.25940%0.397SS..  trans-63.6121.3168.1165.90000110.5T329 T330 G331 A332S327-T329 PolarHBondContact O-N 3.41Å; S327-T330 WeakPolarHBondContact CB-OG1 3.32Å; S327-T330 PolarHBondContact O-N 2.79Å; S327-T330 PolarHBondContact OG-N 3.27Å; S327-T330 PolarHBondContact OG-OG1 2.83Å; S327-G331 WeakPolarHBondContact O-CA 3.37Å; S327-G331 PolarHBondContact O-N 3.49Å; S327-A332 PolarHBondContact N-O 2.03Å
328P76.4Confident77.6Confident46 Ų4659.9 Ų59.930%0.29936%0.362SS..THydrogen-bonded Turntrans-64.8-23.6179.324.9-33.7000112.9G295 C305 F310 G311 C326G295-P328 WeakPolarHBondContact CA-O 3.23Å; C305-P328 HydrophobicContact CB-CB 3.82Å; F310-P328 CarbonylContact C-O 3.47Å; F310-P328 WeakPolarHBondContact CA-O 3.31Å; F310-P328 VanDerWaalsContact CB-O 3.29Å; F310-P328 WeakPolarHBondContact CB-O 3.01Å; G311-P328 PolarHBondContact N-O 2.85Å; C326-P328 WeakPolarHBondContact O-CD 3.34Å
329T76.1Confident77.3Confident76 Ų7661.1 Ų61.147%0.46636%0.364SS..THydrogen-bonded Turntrans-80.4-32.5178.4-5.50000113.1A294 S327A294-T329 WeakPolarHBondContact O-CG2 3.48Å; S327-T329 PolarHBondContact O-N 3.41Å
330T79.8Confident76.9Confident91 Ų9162 Ų6256%0.55836%0.364SS*.THydrogen-bonded Turntrans-130.7-14.4-166.164.40000116S327 A332S327-T330 WeakPolarHBondContact CB-OG1 3.32Å; S327-T330 PolarHBondContact O-N 2.79Å; S327-T330 PolarHBondContact OG-N 3.27Å; S327-T330 PolarHBondContact OG-OG1 2.83Å; T330-A332 PolarHBondContact O-N 2.77Å; T330-A332 PolarHBondContact OG1-N 2.97Å
331G76Confident76.6Confident15 Ų1561.9 Ų61.916%0.15537%0.367CS..  trans74.2-2-176.200000115.2S327 C333S327-G331 WeakPolarHBondContact O-CA 3.37Å; S327-G331 PolarHBondContact O-N 3.49Å; G331-C333 PolarHBondContact O-N 2.91Å
332A81.5Confident76.3Confident60 Ų6063.2 Ų63.250%0.49638%0.383SS..PPolyproline II helixtrans-63.9133.4177.600000111.3C326 S327 T330C326-A332 WeakPolarHBondContact CA-O 3.49Å; S327-A332 PolarHBondContact N-O 2.03Å; T330-A332 PolarHBondContact O-N 2.77Å; T330-A332 PolarHBondContact OG1-N 2.97Å
333C83.4Confident76.6Confident27 Ų2764.2 Ų64.218%0.18238%0.381CS..EExtended strand (participates in β ladder)trans-83.8122.3-179.8-56.40000111.6C320 Q325 G331C320-C333 VanDerWaalsContact CA-SG 3.51Å; C320-C333 HydrophobicContact CB-CB 3.83Å; C320-C333 WeakPolarHBondContact CB-SG 3.46Å; C320-C333 WeakPolarHBondContact SG-CB 3.34Å; C320-C333 CovalentContact SG-SG 2.03Å; C320-C333 PolarHBondContact SG-SG 3.41Å; Q325-C333 CarbonylContact O-C 3.53Å; Q325-C333 WeakPolarHBondContact O-CA 3.35Å; G331-C333 PolarHBondContact O-N 2.91Å
334E81.6Confident77Confident159 Ų15961.6 Ų61.674%0.74335%0.354SS*.EExtended strand (participates in β ladder)trans-89.8129.1161.8-175.7165-15900108.9G324 Q325G324-E334 CarbonylContact C-O 3.36Å; G324-E334 WeakPolarHBondContact CA-O 3.27Å; Q325-E334 PolarHBondContact N-O 2.89Å; Q325-E334 PolarHBondContact O-N 3.33Å
335C79.4Confident77.1Confident42 Ų4265.1 Ų65.128%0.28437%0.366SS..PPolyproline II helixtrans-96.7135.7-167.1-58.20000113.2C344C335-C344 WeakPolarHBondContact CA-SG 3.36Å; C335-C344 HydrophobicContact CB-CB 3.67Å; C335-C344 WeakPolarHBondContact CB-SG 3.48Å; C335-C344 WeakPolarHBondContact SG-CA 3Å; C335-C344 WeakPolarHBondContact SG-CB 3Å; C335-C344 CovalentContact SG-SG 2.04Å; C335-C344 PolarHBondContact SG-SG 3.35Å
336E72.4Confident77Confident93 Ų9363 Ų6344%0.43536%0.356SS..PPolyproline II helixtrans-50139.2165.3-88.5-70.8139.800110.7G338 Y339E336-G338 PolarHBondContact O-N 3.41Å; E336-Y339 HydrophobicContact CB-CD2 4.5Å; E336-Y339 PolarHBondContact O-N 3.1Å
337P67.1Low76.4Confident87 Ų8765.1 Ų65.157%0.56536%0.36SS*.THydrogen-bonded Turntrans-51.7136.7-178.5-28.836.2000112.7V375P337-V375 HydrophobicContact CB-CG2 4.4Å; P337-V375 WeakPolarHBondContact O-CG2 3.21Å
338G65.9Low75.9Confident8 Ų868 Ų688%0.08237%0.373CS..THydrogen-bonded Turntrans90.9-0.2-177.700000115.2E336 L348E336-G338 PolarHBondContact O-N 3.41Å; G338-L348 VanDerWaalsContact C-CB 3.47Å; G338-L348 WeakPolarHBondContact O-CB 3.45Å; G338-L348 PolarHBondContact O-N 2.8Å
339Y75.9Confident75.5Confident47 Ų4766.4 Ų66.418%0.18436%0.362CS..EExtended strand (participates in β ladder)trans-124.2156.9172.3-58.9-82.3000112N322 E336 E346 H373 P374N322-Y339 HydrophobicContact CB-CD1 4.19Å; N322-Y339 HydrophobicContact CB-CD2 4.28Å; N322-Y339 HydrophobicContact CB-CE1 4.45Å; N322-Y339 HydrophobicContact CB-CG 4.11Å; E336-Y339 HydrophobicContact CB-CD2 4.5Å; E336-Y339 PolarHBondContact O-N 3.1Å; Y339-E346 CarbonylContact C-O 3.56Å; Y339-E346 VanDerWaalsContact CA-O 3.24Å; Y339-E346 WeakPolarHBondContact CA-O 3.46Å; Y339-H373 AromaticContact CE2-NE2 3.92Å; Y339-H373 AromaticContact CZ-NE2 3.87Å; Y339-H373 PolarHBondContact OH-CD2 3.02Å; Y339-H373 PolarHBondContact OH-NE2 3.27Å; Y339-P374 HydrophobicContact CE1-CG 4.3Å; Y339-P374 HydrophobicContact CE2-CG 4.27Å
340K75.2Confident75.3Confident97 Ų9766.5 Ų66.542%0.42236%0.364SS..EExtended strand (participates in β ladder)trans-149.9-179-178.273.5-176.4-170.4-177.30111.6C344 Q345 E346 L348K340-C344 CarbonylContact O-C 3.31Å; K340-C344 VanDerWaalsContact O-C 3.25Å; K340-C344 VanDerWaalsContact O-CA 3.31Å; K340-C344 WeakPolarHBondContact O-CA 3.2Å; K340-Q345 PolarHBondContact O-N 3.5Å; K340-E346 HydrophobicContact CD-CB 4.49Å; K340-E346 WeakPolarHBondContact CE-OE2 3.41Å; K340-E346 HydrophobicContact CG-CB 3.64Å; K340-E346 PolarHBondContact N-O 2.92Å; K340-E346 IonicContact NZ-OE2 3.16Å; K340-E346 WeakPolarHBondContact O-CB 3.42Å; K340-E346 PolarHBondContact O-N 3.38Å; K340-L348 HydrophobicContact CD-CD1 4.04Å
341G75.4Confident74.8Confident26 Ų2668.4 Ų68.427%0.26837%0.367SS..SBendtrans90.9161.8-176.800000112R343 C344G341-R343 PolarHBondContact O-N 3.23Å; G341-C344 PolarHBondContact O-N 3.22Å
342P72.5Confident74.5Confident109 Ų10969.7 Ų69.771%0.70838%0.38SS*.THydrogen-bonded Turntrans-64.2-13.2-169.424.9-36.3000115.3
343R79.3Confident74.4Confident106 Ų10669.6 Ų69.640%0.437%0.371SS..THydrogen-bonded Turntrans-127.921.9172-63.7-179.6161.3-148.1-9.7112.4D319 H321 G341 Q345D319-R343 WeakPolarHBondContact O-CD 3.49Å; D319-R343 WeakPolarHBondContact O-CG 3.42Å; D319-R343 PolarHBondContact O-NE 2.84Å; D319-R343 IonicContact OD1-CZ 3.15Å; D319-R343 IonicContact OD1-NH1 3.17Å; D319-R343 PolarHBondContact OD1-NH1 3.17Å; D319-R343 VanDerWaalsContact OD1-NH1 3.14Å; D319-R343 IonicContact OD2-CZ 2.96Å; D319-R343 IonicContact OD2-NH1 2.71Å; D319-R343 PolarHBondContact OD2-NH1 3.13Å; D319-R343 IonicContact OD2-NH2 2.78Å; D319-R343 PolarHBondContact OD2-NH2 3.34Å; H321-R343 WeakPolarHBondContact CB-O 3.21Å; H321-R343 PolarHBondContact N-O 3.35Å; G341-R343 PolarHBondContact O-N 3.23Å; R343-Q345 PolarHBondContact O-N 2.76Å
344C78.5Confident74.1Confident1 Ų169.3 Ų69.31%0.00737%0.367CS..SBendtrans60.525.8179.4-47.50000114.7N322 C335 K340 G341N322-C344 PolarHBondContact ND2-O 2.04Å; C335-C344 WeakPolarHBondContact CA-SG 3.36Å; C335-C344 HydrophobicContact CB-CB 3.67Å; C335-C344 WeakPolarHBondContact CB-SG 3.48Å; C335-C344 WeakPolarHBondContact SG-CA 3Å; C335-C344 WeakPolarHBondContact SG-CB 3Å; C335-C344 CovalentContact SG-SG 2.04Å; C335-C344 PolarHBondContact SG-SG 3.35Å; K340-C344 CarbonylContact O-C 3.31Å; K340-C344 VanDerWaalsContact O-C 3.25Å; K340-C344 VanDerWaalsContact O-CA 3.31Å; K340-C344 WeakPolarHBondContact O-CA 3.2Å; G341-C344 PolarHBondContact O-N 3.22Å
345Q77.9Confident73.5Confident87 Ų8762 Ų6241%0.40733%0.334SS..  trans-84.2-11.1-17277.1-72.4-6.800115.1K340 R343K340-Q345 PolarHBondContact O-N 3.5Å; R343-Q345 PolarHBondContact O-N 2.76Å
346E76.6Confident72.9Confident82 Ų8265.3 Ų65.338%0.38336%0.355SS..EExtended strand (participates in β ladder)trans-104.1134.2-175.4-64.1168.9-13300112Y339 K340Y339-E346 CarbonylContact C-O 3.56Å; Y339-E346 VanDerWaalsContact CA-O 3.24Å; Y339-E346 WeakPolarHBondContact CA-O 3.46Å; K340-E346 HydrophobicContact CD-CB 4.49Å; K340-E346 WeakPolarHBondContact CE-OE2 3.41Å; K340-E346 HydrophobicContact CG-CB 3.64Å; K340-E346 PolarHBondContact N-O 2.92Å; K340-E346 IonicContact NZ-OE2 3.16Å; K340-E346 WeakPolarHBondContact O-CB 3.42Å; K340-E346 PolarHBondContact O-N 3.38Å
347R71.3Confident72.7Confident71 Ų7164.3 Ų64.327%0.26837%0.369SS..EExtended strand (participates in β ladder)trans-72.3138.3174.2-163.1176.9-173.2-91.87.4110.6C349 P350 C372 P374R347-C349 PolarHBondContact NH1-O 3.38Å; R347-P350 PolarHBondContact NH1-O 3.49Å; R347-C372 PolarHBondContact NH2-O 2.97Å; R347-P374 HydrophobicContact CG-CB 3.95Å; R347-P374 HydrophobicContact CG-CG 3.97Å
348L72Confident72.9Confident99 Ų9961.2 Ų61.252%0.51835%0.35SS..SBendtrans-84.4-32.1-179-171.963.4000113.3G338 K340G338-L348 VanDerWaalsContact C-CB 3.47Å; G338-L348 WeakPolarHBondContact O-CB 3.45Å; G338-L348 PolarHBondContact O-N 2.8Å; K340-L348 HydrophobicContact CD-CD1 4.04Å
349C68.6Low73.2Confident12 Ų1265.7 Ų65.78%0.08138%0.376CS..SBendtrans-100.2157-178-65.90000113.9R347 C358 P374R347-C349 PolarHBondContact NH1-O 3.38Å; C349-C358 WeakPolarHBondContact CA-SG 3.31Å; C349-C358 HydrophobicContact CB-CB 3.66Å; C349-C358 WeakPolarHBondContact CB-SG 3.37Å; C349-C358 VanDerWaalsContact SG-CA 3.59Å; C349-C358 WeakPolarHBondContact SG-CB 3.45Å; C349-C358 CovalentContact SG-SG 2.04Å; C349-C358 PolarHBondContact SG-SG 2.86Å; C349-P374 HydrophobicContact CB-CB 4.05Å; C349-P374 PolarHBondContact SG-O 2.03Å
350P71.8Confident73Confident78 Ų7867.3 Ų67.351%0.50639%0.387SS..PPolyproline II helixtrans-72.9168.3167.2-15.131.5000113.5R347R347-P350 PolarHBondContact NH1-O 3.49Å
351E67.9Low73Confident130 Ų13067.4 Ų67.461%0.60740%0.397SS*.THydrogen-bonded Turntrans-53.2148170.8-70.3-56.6124.700112.8L353E351-L353 PolarHBondContact O-N 3.11Å
352G70.3Confident73.1Confident42 Ų4267.2 Ų67.243%0.43339%0.392SS..THydrogen-bonded Turntrans69.2-8178.200000116.8C362G352-C362 PolarHBondContact O-N 2.76Å; G352-C362 PolarHBondContact O-SG 3.36Å
353L78.9Confident73.1Confident59 Ų5965.3 Ų65.331%0.30938%0.38SS..EExtended strand (participates in β ladder)trans-118.3146.7-177-69.6166.2000112.2E351 C358 L360E351-L353 PolarHBondContact O-N 3.11Å; L353-C358 HydrophobicContact CB-CB 4.5Å; L353-L360 WeakPolarHBondContact CA-O 2.99Å
354H77.5Confident73Confident21 Ų2161.2 Ų61.210%0.09737%0.367CS..EExtended strand (participates in β ladder)trans-143.3179.1175.781106.7000113.3T359 L360 H373 P374 V375 G377H354-T359 PolarHBondContact O-N 3.44Å; H354-L360 PolarHBondContact CD2-O 3.19Å; H354-L360 VanDerWaalsContact CD2-O 3.29Å; H354-L360 PolarHBondContact N-O 3.29Å; H354-L360 WeakPolarHBondContact O-CB 3.17Å; H354-L360 PolarHBondContact O-N 3.03Å; H354-L360 VanDerWaalsContact O-N 3.1Å; H354-H373 WeakPolarHBondContact CB-O 3Å; H354-P374 CarbonylContact C-O 3.51Å; H354-P374 WeakPolarHBondContact CA-O 3.46Å; H354-P374 WeakPolarHBondContact CB-O 3.15Å; H354-V375 PolarHBondContact ND1-O 2.97Å; H354-G377 PolarHBondContact ND1-N 3.37Å
355G69.6Low72.9Confident5 Ų564 Ų645%0.05238%0.382CS..SBendtrans83.3-178.5171.600000114.1G357 C358 P374 V375G355-G357 PolarHBondContact O-N 3.36Å; G355-C358 PolarHBondContact O-N 3.27Å; G355-P374 PolarHBondContact N-O 2.63Å; G355-V375 PolarHBondContact N-O 3.43Å
356P65.6Low72.3Confident112 Ų11264.1 Ų64.173%0.72740%0.397SS*.G310 helixtrans-61.7125.3-177.125.5-33.7000111.1C358 T359P356-C358 PolarHBondContact O-N 2.83Å; P356-T359 PolarHBondContact O-OG1 2.81Å
357G67.9Low72.1Confident71 Ų7166.6 Ų66.673%0.73241%0.414SS*.G310 helixtrans69.49.2-174.700000114.9G355 T359G355-G357 PolarHBondContact O-N 3.36Å; G357-T359 VanDerWaalsContact C-N 3.3Å; G357-T359 PolarHBondContact O-N 3.15Å
358C72.6Confident72.2Confident22 Ų2265 Ų6515%0.14941%0.41CS..G310 helixtrans58.938.5177.4-44.10000113.4C349 L353 G355 P356C349-C358 WeakPolarHBondContact CA-SG 3.31Å; C349-C358 HydrophobicContact CB-CB 3.66Å; C349-C358 WeakPolarHBondContact CB-SG 3.37Å; C349-C358 VanDerWaalsContact SG-CA 3.59Å; C349-C358 WeakPolarHBondContact SG-CB 3.45Å; C349-C358 CovalentContact SG-SG 2.04Å; C349-C358 PolarHBondContact SG-SG 2.86Å; L353-C358 HydrophobicContact CB-CB 4.5Å; G355-C358 PolarHBondContact O-N 3.27Å; P356-C358 PolarHBondContact O-N 2.83Å
359T72.4Confident72.3Confident103 Ų10361.3 Ų61.363%0.63239%0.392SS*.  trans-101.4-9.8-173.252.80000114.3H354 P356 G357H354-T359 PolarHBondContact O-N 3.44Å; P356-T359 PolarHBondContact O-OG1 2.81Å; G357-T359 VanDerWaalsContact C-N 3.3Å; G357-T359 PolarHBondContact O-N 3.15Å
360L71.5Confident72.5Confident81 Ų8165.1 Ų65.142%0.42441%0.41SS..EExtended strand (participates in β ladder)trans-96.6127.5-179.6-57.7177.4000110.2L353 H354L353-L360 WeakPolarHBondContact CA-O 2.99Å; H354-L360 PolarHBondContact CD2-O 3.19Å; H354-L360 VanDerWaalsContact CD2-O 3.29Å; H354-L360 PolarHBondContact N-O 3.29Å; H354-L360 WeakPolarHBondContact O-CB 3.17Å; H354-L360 PolarHBondContact O-N 3.03Å; H354-L360 VanDerWaalsContact O-N 3.1Å
361P75.7Confident72.3Confident98 Ų9863.9 Ų63.964%0.63640%0.403SS*.EExtended strand (participates in β ladder)trans-70.4142.1170.431.1-34000110.1
362C76.6Confident72.6Confident23 Ų2358.2 Ų58.216%0.15538%0.378CS..PPolyproline II helixtrans-64.8134.3-176.6-71.90000112.8G352 C364 C372G352-C362 PolarHBondContact O-N 2.76Å; G352-C362 PolarHBondContact O-SG 3.36Å; C362-C364 PolarHBondContact O-N 3.39Å; C362-C372 HydrophobicContact CB-CB 3.51Å; C362-C372 WeakPolarHBondContact CB-SG 3.18Å; C362-C372 WeakPolarHBondContact SG-CB 3.49Å; C362-C372 CovalentContact SG-SG 2.03Å; C362-C372 PolarHBondContact SG-SG 3.43Å
363P73.2Confident72.7Confident69 Ų6959.4 Ų59.445%0.44837%0.372SS..  trans-80.643.3-174.536.6-40.6000112.6G377 H389P363-G377 WeakPolarHBondContact CD-O 3.42Å; P363-H389 PolarHBondContact O-ND1 2.02Å
364C75.9Confident72.1Confident20 Ų2056.7 Ų56.714%0.13536%0.358CS..SBendtrans-112.8151.1-172.8-50.10000109.9C362 A366 T369 C379C362-C364 PolarHBondContact O-N 3.39Å; C364-A366 PolarHBondContact O-N 2.88Å; C364-A366 VanDerWaalsContact O-N 3.07Å; C364-T369 HydrophobicContact CB-CG2 3.62Å; C364-T369 VanDerWaalsContact CB-OG1 3.29Å; C364-T369 WeakPolarHBondContact CB-OG1 3.05Å; C364-C379 WeakPolarHBondContact CA-SG 3.48Å; C364-C379 HydrophobicContact CB-CB 3.71Å; C364-C379 WeakPolarHBondContact CB-SG 3.24Å; C364-C379 VanDerWaalsContact SG-CA 3.59Å; C364-C379 WeakPolarHBondContact SG-CB 3.12Å; C364-C379 CovalentContact SG-SG 2.03Å; C364-C379 PolarHBondContact SG-SG 2.81Å
365D76.6Confident71.6Confident59 Ų5958.1 Ų58.132%0.31637%0.368SS..  trans-64.8111.6173.1-172.1-82.6000110D367 N368 T369 H389D365-D367 VanDerWaalsContact C-N 3.25Å; D365-D367 PolarHBondContact O-N 3Å; D365-D367 PolarHBondContact OD1-N 2.03Å; D365-N368 HydrophobicContact CB-CB 4.38Å; D365-N368 CarbonylContact O-C 3.55Å; D365-N368 PolarHBondContact O-N 3.42Å; D365-N368 VanDerWaalsContact O-N 3.15Å; D365-N368 PolarHBondContact OD1-N 2.03Å; D365-N368 VanDerWaalsContact OD1-N 3.08Å; D365-N368 PolarHBondContact OD1-ND2 2.04Å; D365-T369 PolarHBondContact N-OG1 3.43Å; D365-T369 WeakPolarHBondContact O-CB 3.01Å; D365-T369 PolarHBondContact O-N 3.45Å; D365-T369 PolarHBondContact O-OG1 2.9Å; D365-H389 WeakPolarHBondContact CB-O 3.1Å; D365-H389 PolarHBondContact N-O 3.47Å; D365-H389 VanDerWaalsContact N-O 3.08Å
366A66.8Low71.7Confident89 Ų8962.4 Ų62.474%0.73639%0.394SS*.THydrogen-bonded Turntrans-66.2-27.6-167.200000113.4C364C364-A366 PolarHBondContact O-N 2.88Å; C364-A366 VanDerWaalsContact O-N 3.07Å
367D71.6Confident71.8Confident135 Ų13557.1 Ų57.172%0.72236%0.36SS*.THydrogen-bonded Turntrans-84.2-21.7179.2-66.9-38.8000111.9D365 Q382D365-D367 VanDerWaalsContact C-N 3.25Å; D365-D367 PolarHBondContact O-N 3Å; D365-D367 PolarHBondContact OD1-N 2.03Å; D367-Q382 VanDerWaalsContact O-CD 3.32Å; D367-Q382 PolarHBondContact O-NE2 3.39Å; D367-Q382 PolarHBondContact O-OE1 3.27Å
368N73.6Confident72.1Confident38 Ų3856.5 Ų56.520%0.20335%0.348CS..THydrogen-bonded Turntrans-118.516.2-175.9-59.3-83.4000114.3D365 Q382 W385 C390D365-N368 HydrophobicContact CB-CB 4.38Å; D365-N368 CarbonylContact O-C 3.55Å; D365-N368 PolarHBondContact O-N 3.42Å; D365-N368 VanDerWaalsContact O-N 3.15Å; D365-N368 PolarHBondContact OD1-N 2.03Å; D365-N368 VanDerWaalsContact OD1-N 3.08Å; D365-N368 PolarHBondContact OD1-ND2 2.04Å; N368-Q382 WeakPolarHBondContact O-CB 3.14Å; N368-Q382 PolarHBondContact O-N 3.36Å; N368-W385 HydrophobicContact CB-CG 4.4Å; N368-W385 PolarHBondContact OD1-NE1 3.21Å; N368-W385 VanDerWaalsContact OD1-NE1 3.12Å; N368-C390 HydrophobicContact CB-CB 4.42Å; N368-C390 WeakPolarHBondContact O-CB 3Å
369T74.1Confident72.4Confident21 Ų2156.9 Ų56.913%0.12935%0.35CS..EExtended strand (participates in β ladder)trans-114.6149.2178.4-60.50000111.5C364 D365 S371 C379 A380 Q382C364-T369 HydrophobicContact CB-CG2 3.62Å; C364-T369 VanDerWaalsContact CB-OG1 3.29Å; C364-T369 WeakPolarHBondContact CB-OG1 3.05Å; D365-T369 PolarHBondContact N-OG1 3.43Å; D365-T369 WeakPolarHBondContact O-CB 3.01Å; D365-T369 PolarHBondContact O-N 3.45Å; D365-T369 PolarHBondContact O-OG1 2.9Å; T369-S371 WeakPolarHBondContact CG2-O 3.46Å; T369-C379 HydrophobicContact CG2-CB 4.36Å; T369-A380 CarbonylContact C-O 3.55Å; T369-A380 WeakPolarHBondContact CA-O 3.24Å; T369-A380 VanDerWaalsContact CG2-O 3.29Å; T369-A380 WeakPolarHBondContact CG2-O 3.47Å; T369-Q382 PolarHBondContact O-NE2 2.85Å
370I71.8Confident72.5Confident91 Ų9153.9 Ų53.947%0.46734%0.336SS..EExtended strand (participates in β ladder)trans-98.8-50.4176.4-59.5174.9000111A380 C381 Q382 D401I370-A380 PolarHBondContact N-O 3.16Å; I370-C381 WeakPolarHBondContact CD1-O 3.18Å; I370-Q382 HydrophobicContact CG1-CG 3.81Å; I370-D401 WeakPolarHBondContact CD1-OD1 3.02Å; I370-D401 WeakPolarHBondContact CD1-OD2 3.27Å
371S68.4Low72.8Confident52 Ų5250.9 Ų50.936%0.36432%0.321SS..EExtended strand (participates in β ladder)trans-158.7173.8-179.269.10000111.6T369 A380T369-S371 WeakPolarHBondContact CG2-O 3.46Å; S371-A380 PolarHBondContact O-N 3.08Å
372C75.2Confident72.5Confident11 Ų1149.3 Ų49.37%0.07431%0.306CS..EExtended strand (participates in β ladder)trans-141.7156.6-179.158.40000113.9R347 C362 A378R347-C372 PolarHBondContact NH2-O 2.97Å; C362-C372 HydrophobicContact CB-CB 3.51Å; C362-C372 WeakPolarHBondContact CB-SG 3.18Å; C362-C372 WeakPolarHBondContact SG-CB 3.49Å; C362-C372 CovalentContact SG-SG 2.03Å; C362-C372 PolarHBondContact SG-SG 3.43Å; C372-A378 CarbonylContact C-O 3.49Å; C372-A378 WeakPolarHBondContact CA-O 3.39Å
373H72.2Confident72.2Confident67 Ų6751.7 Ų51.731%0.3132%0.32SS..  trans-77.3129.6-176.4-170.3-105.2000112.6Y339 H354 V375 T376 G377 A378Y339-H373 AromaticContact CE2-NE2 3.92Å; Y339-H373 AromaticContact CZ-NE2 3.87Å; Y339-H373 PolarHBondContact OH-CD2 3.02Å; Y339-H373 PolarHBondContact OH-NE2 3.27Å; H354-H373 WeakPolarHBondContact CB-O 3Å; H373-V375 VanDerWaalsContact C-N 3.25Å; H373-V375 PolarHBondContact O-N 2.93Å; H373-T376 PolarHBondContact ND1-OG1 3.47Å; H373-G377 WeakPolarHBondContact O-CA 3.45Å; H373-G377 PolarHBondContact O-N 3.13Å; H373-A378 HydrophobicContact CB-CB 4.22Å; H373-A378 PolarHBondContact N-O 2.92Å
374P65.7Low72Confident2 Ų248.6 Ų48.61%0.01330%0.301CS..THydrogen-bonded Turntrans-63.3-14.9-165.124.5-37.6000116.7Y339 R347 C349 H354 G355Y339-P374 HydrophobicContact CE1-CG 4.3Å; Y339-P374 HydrophobicContact CE2-CG 4.27Å; R347-P374 HydrophobicContact CG-CB 3.95Å; R347-P374 HydrophobicContact CG-CG 3.97Å; C349-P374 HydrophobicContact CB-CB 4.05Å; C349-P374 PolarHBondContact SG-O 2.03Å; H354-P374 CarbonylContact C-O 3.51Å; H354-P374 WeakPolarHBondContact CA-O 3.46Å; H354-P374 WeakPolarHBondContact CB-O 3.15Å; G355-P374 PolarHBondContact N-O 2.63Å
375V67.3Low72.1Confident52 Ų5252.1 Ų52.132%0.31531%0.312SS..THydrogen-bonded Turntrans-114.9-49.1176179.20000111.6P337 H354 G355 H373P337-V375 HydrophobicContact CB-CG2 4.4Å; P337-V375 WeakPolarHBondContact O-CG2 3.21Å; H354-V375 PolarHBondContact ND1-O 2.97Å; G355-V375 PolarHBondContact N-O 3.43Å; H373-V375 VanDerWaalsContact C-N 3.25Å; H373-V375 PolarHBondContact O-N 2.93Å
376T70.3Confident71.7Confident95 Ų9550.7 Ų50.758%0.58331%0.306SS*.THydrogen-bonded Turntrans-89.1-13.8-170.658.30000114.5H373 A378H373-T376 PolarHBondContact ND1-OG1 3.47Å; T376-A378 PolarHBondContact O-N 3.4Å
377G69.4Low71.9Confident1 Ų147.8 Ų47.81%0.0129%0.285CS..  trans70.912.6179.700000114.9H354 P363 H373H354-G377 PolarHBondContact ND1-N 3.37Å; P363-G377 WeakPolarHBondContact CD-O 3.42Å; H373-G377 WeakPolarHBondContact O-CA 3.45Å; H373-G377 PolarHBondContact O-N 3.13Å
378A73.6Confident71.8Confident58 Ų5851.3 Ų51.348%0.47929%0.288SS..  trans-63.8144.1175.600000111.6C372 H373 T376C372-A378 CarbonylContact C-O 3.49Å; C372-A378 WeakPolarHBondContact CA-O 3.39Å; H373-A378 HydrophobicContact CB-CB 4.22Å; H373-A378 PolarHBondContact N-O 2.92Å; T376-A378 PolarHBondContact O-N 3.4Å
379C77.9Confident71.9Confident30 Ų3054 Ų5420%0.20330%0.299CS..EExtended strand (participates in β ladder)trans-106.7149.3-163.6-48.20000113.4C364 T369C364-C379 WeakPolarHBondContact CA-SG 3.48Å; C364-C379 HydrophobicContact CB-CB 3.71Å; C364-C379 WeakPolarHBondContact CB-SG 3.24Å; C364-C379 VanDerWaalsContact SG-CA 3.59Å; C364-C379 WeakPolarHBondContact SG-CB 3.12Å; C364-C379 CovalentContact SG-SG 2.03Å; C364-C379 PolarHBondContact SG-SG 2.81Å; T369-C379 HydrophobicContact CG2-CB 4.36Å
380A75.4Confident71.9Confident40 Ų4053 Ų5333%0.33129%0.293SS..EExtended strand (participates in β ladder)trans-115.4132.4166.900000110.1T369 I370 S371T369-A380 CarbonylContact C-O 3.55Å; T369-A380 WeakPolarHBondContact CA-O 3.24Å; T369-A380 VanDerWaalsContact CG2-O 3.29Å; T369-A380 WeakPolarHBondContact CG2-O 3.47Å; I370-A380 PolarHBondContact N-O 3.16Å; S371-A380 PolarHBondContact O-N 3.08Å
381C77.1Confident72Confident18 Ų1854.4 Ų54.412%0.12230%0.302CS..EExtended strand (participates in β ladder)trans-105.8152.2-162.2-51.90000114.9I370 G387 C390 G402I370-C381 WeakPolarHBondContact CD1-O 3.18Å; C381-G387 PolarHBondContact SG-O 3.1Å; C381-C390 WeakPolarHBondContact CA-SG 3.47Å; C381-C390 HydrophobicContact CB-CB 3.57Å; C381-C390 WeakPolarHBondContact CB-SG 3.26Å; C381-C390 WeakPolarHBondContact SG-CA 3.17Å; C381-C390 WeakPolarHBondContact SG-CB 3.36Å; C381-C390 CovalentContact SG-SG 2.04Å; C381-C390 PolarHBondContact SG-SG 3.43Å; C381-G402 PolarHBondContact O-N 2.04Å
382Q70.6Confident72.2Confident65 Ų6557.5 Ų57.530%0.30431%0.311SS..  trans-79.9173.5-177.9-81.2-171.642.900115D367 N368 T369 I370 G384 W385 D401 G402D367-Q382 VanDerWaalsContact O-CD 3.32Å; D367-Q382 PolarHBondContact O-NE2 3.39Å; D367-Q382 PolarHBondContact O-OE1 3.27Å; N368-Q382 WeakPolarHBondContact O-CB 3.14Å; N368-Q382 PolarHBondContact O-N 3.36Å; T369-Q382 PolarHBondContact O-NE2 2.85Å; I370-Q382 HydrophobicContact CG1-CG 3.81Å; Q382-G384 PolarHBondContact O-N 3.38Å; Q382-W385 PolarHBondContact O-N 2.98Å; Q382-W385 VanDerWaalsContact O-N 3.16Å; Q382-D401 WeakPolarHBondContact CA-OD1 3.37Å; Q382-G402 PolarHBondContact O-N 2.61Å
383P70.1Confident71.9Confident72 Ų7260.9 Ų60.947%0.46833%0.334SS..THydrogen-bonded Turntrans-60.9131.1-178-25.836.3000116.1W385 G400 D401P383-W385 VanDerWaalsContact C-N 3.34Å; P383-G400 VanDerWaalsContact CA-O 3.3Å; P383-G400 WeakPolarHBondContact CA-O 3.48Å; P383-D401 WeakPolarHBondContact CD-OD1 3.23Å; P383-D401 HydrophobicContact CG-CB 4.01Å; P383-D401 WeakPolarHBondContact CG-OD1 3.44Å
384G69.4Low71.8Confident4 Ų458.3 Ų58.34%0.04132%0.323CS..THydrogen-bonded Turntrans90.2-7.4-175.100000114.3Q382 S393 C394 G400Q382-G384 PolarHBondContact O-N 3.38Å; G384-S393 WeakPolarHBondContact O-CA 3.28Å; G384-C394 WeakPolarHBondContact CA-SG 3.42Å; G384-C394 PolarHBondContact O-N 3.11Å; G384-C394 PolarHBondContact O-SG 3.36Å; G384-G400 PolarHBondContact N-O 3.48Å
385W76.3Confident71.9Confident95 Ų9562 Ų6236%0.3635%0.347SS..EExtended strand (participates in β ladder)trans-128.9155.8-168.8-55.595.5000114.9N368 Q382 P383 E392 G402 C403N368-W385 HydrophobicContact CB-CG 4.4Å; N368-W385 PolarHBondContact OD1-NE1 3.21Å; N368-W385 VanDerWaalsContact OD1-NE1 3.12Å; Q382-W385 PolarHBondContact O-N 2.98Å; Q382-W385 VanDerWaalsContact O-N 3.16Å; P383-W385 VanDerWaalsContact C-N 3.34Å; W385-E392 CarbonylContact C-O 3.55Å; W385-E392 WeakPolarHBondContact CA-O 3.36Å; W385-G402 CarbonylContact O-C 3.42Å; W385-G402 WeakPolarHBondContact O-CA 3.29Å; W385-C403 PolarHBondContact O-SG 3.12Å
386S70.1Confident71.8Confident29 Ų2963.5 Ų63.520%0.20337%0.365CS..EExtended strand (participates in β ladder)trans-155.7-171-172.963.70000111.4C390 N391 E392S386-C390 CarbonylContact O-C 3.53Å; S386-C390 WeakPolarHBondContact O-CA 3.01Å; S386-N391 PolarHBondContact O-N 3.01Å; S386-E392 PolarHBondContact N-O 3.46Å; S386-E392 PolarHBondContact O-N 3.46Å; S386-E392 PolarHBondContact OG-O 2.84Å
387G69.4Low71.6Confident28 Ų2860.1 Ų60.129%0.28935%0.349SS..THydrogen-bonded Turntrans84.4161-17800000113.5C381 H389 C390 E392C381-G387 PolarHBondContact SG-O 3.1Å; G387-H389 PolarHBondContact O-N 3.19Å; G387-C390 PolarHBondContact O-N 2.91Å; G387-E392 WeakPolarHBondContact CA-OE2 3.19Å
388R70.2Confident71.7Confident209 Ų20965 Ų6579%0.78937%0.368SS*.THydrogen-bonded Turntrans-55.4-28.2-169.3-178-176.8-66.7-108.5-0.6115.1
389H76Confident71.5Confident93 Ų9364.6 Ų64.643%0.43136%0.355SS..THydrogen-bonded Turntrans-119.911.4-177.4-60.6-84.6000112.9P363 D365 G387P363-H389 PolarHBondContact O-ND1 2.02Å; D365-H389 WeakPolarHBondContact CB-O 3.1Å; D365-H389 PolarHBondContact N-O 3.47Å; D365-H389 VanDerWaalsContact N-O 3.08Å; G387-H389 PolarHBondContact O-N 3.19Å
390C73.8Confident70.8Confident0 Ų063.5 Ų63.50%035%0.348CS..THydrogen-bonded Turntrans63.958-179.8-48.10000114N368 C381 S386 G387N368-C390 HydrophobicContact CB-CB 4.42Å; N368-C390 WeakPolarHBondContact O-CB 3Å; C381-C390 WeakPolarHBondContact CA-SG 3.47Å; C381-C390 HydrophobicContact CB-CB 3.57Å; C381-C390 WeakPolarHBondContact CB-SG 3.26Å; C381-C390 WeakPolarHBondContact SG-CA 3.17Å; C381-C390 WeakPolarHBondContact SG-CB 3.36Å; C381-C390 CovalentContact SG-SG 2.04Å; C381-C390 PolarHBondContact SG-SG 3.43Å; S386-C390 CarbonylContact O-C 3.53Å; S386-C390 WeakPolarHBondContact O-CA 3.01Å; G387-C390 PolarHBondContact O-N 2.91Å
391N73.1Confident70.3Confident121 Ų12164.1 Ų64.165%0.64735%0.346SS*.  trans-139.32.8-169.7-175.943.5000113.4S386S386-N391 PolarHBondContact O-N 3.01Å
392E72.8Confident69.6Low118 Ų11864.3 Ų64.355%0.55135%0.351SS*.EExtended strand (participates in β ladder)trans-114.4156.5178.6-66.5163.5-164.500109.2W385 S386 G387W385-E392 CarbonylContact C-O 3.55Å; W385-E392 WeakPolarHBondContact CA-O 3.36Å; S386-E392 PolarHBondContact N-O 3.46Å; S386-E392 PolarHBondContact O-N 3.46Å; S386-E392 PolarHBondContact OG-O 2.84Å; G387-E392 WeakPolarHBondContact CA-OE2 3.19Å
393S68.5Low69.5Low82 Ų8261.9 Ų61.957%0.57334%0.341SS*.EExtended strand (participates in β ladder)trans-111.5163.5-175.355.70000113.7G384G384-S393 WeakPolarHBondContact O-CA 3.28Å
394C70.3Confident69.1Low12 Ų1265.8 Ų65.88%0.08135%0.353CS..PPolyproline II helixtrans-66.9142.4-163.8-60.60000116.8G384 C403G384-C394 WeakPolarHBondContact CA-SG 3.42Å; G384-C394 PolarHBondContact O-N 3.11Å; G384-C394 PolarHBondContact O-SG 3.36Å; C394-C403 WeakPolarHBondContact CA-SG 3.07Å; C394-C403 HydrophobicContact CB-CB 3.64Å; C394-C403 WeakPolarHBondContact CB-SG 2.94Å; C394-C403 WeakPolarHBondContact SG-CA 3.45Å; C394-C403 WeakPolarHBondContact SG-CB 3.47Å; C394-C403 CovalentContact SG-SG 2.03Å; C394-C403 PolarHBondContact SG-SG 3.19Å
395P67.9Low68.8Low79 Ų7969.9 Ų69.951%0.51337%0.371SS..PPolyproline II helixtrans-69.4156.417231-35.4000112.6Y398P395-Y398 PolarHBondContact O-N 2.79Å; P395-Y398 VanDerWaalsContact O-N 3.1Å
396A65.1Low68.2Low84 Ų8469.5 Ų69.569%0.69438%0.38SS*.THydrogen-bonded Turntrans-56.7142.8-174.300000113.8Y398A396-Y398 PolarHBondContact O-N 3.45Å
397G65.8Low68.2Low24 Ų2469.1 Ų69.125%0.24738%0.377CS..THydrogen-bonded Turntrans79.9-13.9-172.500000114.6C407G397-C407 PolarHBondContact O-N 2.8Å; G397-C407 PolarHBondContact O-SG 3.37Å
398Y72.1Confident68Low105 Ų10572 Ų7241%0.41239%0.389SS..EExtended strand (participates in β ladder)trans-113.7149.1178.4-64.2-94.5000112.2P395 A396 Q405 T406 S417P395-Y398 PolarHBondContact O-N 2.79Å; P395-Y398 VanDerWaalsContact O-N 3.1Å; A396-Y398 PolarHBondContact O-N 3.45Å; Y398-Q405 CarbonylContact C-O 3.49Å; Y398-Q405 VanDerWaalsContact CA-O 3.26Å; Y398-Q405 WeakPolarHBondContact CA-O 3.24Å; Y398-T406 HydrophobicContact CE1-CG2 4.44Å; Y398-T406 VanDerWaalsContact CE1-OG1 3.24Å; Y398-T406 WeakPolarHBondContact CE1-OG1 3.28Å; Y398-S417 WeakPolarHBondContact O-CA 3.01Å; Y398-S417 WeakPolarHBondContact O-CB 3.32Å
399Y70.3Confident67.9Low48 Ų4863 Ų6319%0.18836%0.358CS..EExtended strand (participates in β ladder)trans-150.1-168.5176.877.7-56.3000108.4Q405 T406 S417Y399-Q405 HydrophobicContact CD1-CB 4.02Å; Y399-Q405 WeakPolarHBondContact CD1-O 3.29Å; Y399-Q405 HydrophobicContact CE1-CB 3.9Å; Y399-Q405 PolarHBondContact N-O 3.45Å; Y399-Q405 WeakPolarHBondContact O-CA 3.41Å; Y399-Q405 WeakPolarHBondContact O-CB 3.42Å; Y399-Q405 PolarHBondContact O-N 3.37Å; Y399-Q405 VanDerWaalsContact O-O 3.06Å; Y399-T406 WeakPolarHBondContact CE1-O 3.47Å; Y399-S417 VanDerWaalsContact CA-O 3.31Å; Y399-S417 WeakPolarHBondContact CA-O 3.36Å; Y399-S417 WeakPolarHBondContact CB-O 3.05Å
400G62.7Low67Low7 Ų763.3 Ų63.37%0.07236%0.36CS..SBendtrans65.1-162.9171.800000114.2P383 G384 G402 C403P383-G400 VanDerWaalsContact CA-O 3.3Å; P383-G400 WeakPolarHBondContact CA-O 3.48Å; G384-G400 PolarHBondContact N-O 3.48Å; G400-G402 PolarHBondContact O-N 2.85Å; G400-C403 PolarHBondContact O-N 2.84Å
401D64.1Low66.2Low53 Ų5366.3 Ų66.328%0.28338%0.375SS..G310 helixtrans-64126.5-160.7-15729.2000114.8I370 Q382 P383 C403 Q404I370-D401 WeakPolarHBondContact CD1-OD1 3.02Å; I370-D401 WeakPolarHBondContact CD1-OD2 3.27Å; Q382-D401 WeakPolarHBondContact CA-OD1 3.37Å; P383-D401 WeakPolarHBondContact CD-OD1 3.23Å; P383-D401 HydrophobicContact CG-CB 4.01Å; P383-D401 WeakPolarHBondContact CG-OD1 3.44Å; D401-C403 PolarHBondContact O-N 3.18Å; D401-Q404 VanDerWaalsContact O-CB 3.24Å; D401-Q404 WeakPolarHBondContact O-CB 3.48Å; D401-Q404 VanDerWaalsContact O-CG 3.31Å; D401-Q404 WeakPolarHBondContact O-CG 3.04Å; D401-Q404 PolarHBondContact O-N 2.76Å
402G63.3Low65.7Low22 Ų2264 Ų6423%0.22738%0.38CS..G310 helixtrans50.521.8-172.600000114.9C381 Q382 W385 G400 Q404C381-G402 PolarHBondContact O-N 2.04Å; Q382-G402 PolarHBondContact O-N 2.61Å; W385-G402 CarbonylContact O-C 3.42Å; W385-G402 WeakPolarHBondContact O-CA 3.29Å; G400-G402 PolarHBondContact O-N 2.85Å; G402-Q404 VanDerWaalsContact C-N 3.34Å
403C67.3Low65.2Low15 Ų1559 Ų5910%0.10136%0.36CS..G310 helixtrans61.730.3-169.4-53.40000115.8W385 C394 G400 D401W385-C403 PolarHBondContact O-SG 3.12Å; C394-C403 WeakPolarHBondContact CA-SG 3.07Å; C394-C403 HydrophobicContact CB-CB 3.64Å; C394-C403 WeakPolarHBondContact CB-SG 2.94Å; C394-C403 WeakPolarHBondContact SG-CA 3.45Å; C394-C403 WeakPolarHBondContact SG-CB 3.47Å; C394-C403 CovalentContact SG-SG 2.03Å; C394-C403 PolarHBondContact SG-SG 3.19Å; G400-C403 PolarHBondContact O-N 2.84Å; D401-C403 PolarHBondContact O-N 3.18Å
404Q63.3Low65.1Low153 Ų15360.4 Ų60.472%0.71536%0.361SS*.  trans-94.9-14.4-176.4-59171.636.500114D401 G402D401-Q404 VanDerWaalsContact O-CB 3.24Å; D401-Q404 WeakPolarHBondContact O-CB 3.48Å; D401-Q404 VanDerWaalsContact O-CG 3.31Å; D401-Q404 WeakPolarHBondContact O-CG 3.04Å; D401-Q404 PolarHBondContact O-N 2.76Å; G402-Q404 VanDerWaalsContact C-N 3.34Å
405Q61.7Low65.1Low90 Ų9060.9 Ų60.942%0.42136%0.363SS..EExtended strand (participates in β ladder)trans-89137-177.1-55.5178.210.500110Y398 Y399Y398-Q405 CarbonylContact C-O 3.49Å; Y398-Q405 VanDerWaalsContact CA-O 3.26Å; Y398-Q405 WeakPolarHBondContact CA-O 3.24Å; Y399-Q405 HydrophobicContact CD1-CB 4.02Å; Y399-Q405 WeakPolarHBondContact CD1-O 3.29Å; Y399-Q405 HydrophobicContact CE1-CB 3.9Å; Y399-Q405 PolarHBondContact N-O 3.45Å; Y399-Q405 WeakPolarHBondContact O-CA 3.41Å; Y399-Q405 WeakPolarHBondContact O-CB 3.42Å; Y399-Q405 PolarHBondContact O-N 3.37Å; Y399-Q405 VanDerWaalsContact O-O 3.06Å
406T64.4Low65.1Low87 Ų8762.4 Ų62.453%0.53436%0.364SS..EExtended strand (participates in β ladder)trans-101.5134.5-178-47.10000110.8Y398 Y399Y398-T406 HydrophobicContact CE1-CG2 4.44Å; Y398-T406 VanDerWaalsContact CE1-OG1 3.24Å; Y398-T406 WeakPolarHBondContact CE1-OG1 3.28Å; Y399-T406 WeakPolarHBondContact CE1-O 3.47Å
407C69.1Low65.1Low21 Ų2160.2 Ų60.214%0.14234%0.343CS..PPolyproline II helixtrans-54.3140.7-174.7-75.90000115.1G397 C409 C415G397-C407 PolarHBondContact O-N 2.8Å; G397-C407 PolarHBondContact O-SG 3.37Å; C407-C409 PolarHBondContact O-N 3.45Å; C407-C415 HydrophobicContact CB-CB 3.46Å; C407-C415 VanDerWaalsContact CB-CB 3.46Å; C407-C415 WeakPolarHBondContact CB-SG 3.29Å; C407-C415 WeakPolarHBondContact SG-CB 3.47Å; C407-C415 CovalentContact SG-SG 2.01Å; C407-C415 PolarHBondContact SG-SG 2.95Å
408T66.8Low65Low90 Ų9064.5 Ų64.555%0.55236%0.359SS*.  trans-79.121.5177.150.20000114.4Q410T408-Q410 VanDerWaalsContact O-CG 3.3Å; T408-Q410 WeakPolarHBondContact O-CG 3.42Å; T408-Q410 PolarHBondContact O-N 2.59Å
409C67.1Low64.6Low19 Ų1964.1 Ų64.113%0.12837%0.368CS..  trans-79.9110.2-174.8-66.90000111.5C407 A413 C415 G420 C422C407-C409 PolarHBondContact O-N 3.45Å; C409-A413 HydrophobicContact CB-CB 3.88Å; C409-A413 VanDerWaalsContact CB-O 3.25Å; C409-A413 WeakPolarHBondContact CB-O 3.38Å; C409-C415 HydrophobicContact CB-CB 4.31Å; C409-G420 PolarHBondContact SG-O 2.86Å; C409-G420 VanDerWaalsContact SG-O 3.38Å; C409-C422 WeakPolarHBondContact CA-SG 3.04Å; C409-C422 HydrophobicContact CB-CB 3.59Å; C409-C422 WeakPolarHBondContact CB-SG 3.03Å; C409-C422 WeakPolarHBondContact SG-CA 3.47Å; C409-C422 WeakPolarHBondContact SG-CB 3.26Å; C409-C422 CovalentContact SG-SG 2.04Å; C409-C422 PolarHBondContact SG-SG 3Å
410Q57.6Low64.4Low100 Ų10062.2 Ų62.247%0.46736%0.363SS..  trans-83.9153-164.3-51.5-165.60.200111.5T408 A413 C433T408-Q410 VanDerWaalsContact O-CG 3.3Å; T408-Q410 WeakPolarHBondContact O-CG 3.42Å; T408-Q410 PolarHBondContact O-N 2.59Å; Q410-A413 WeakPolarHBondContact O-CB 3.33Å; Q410-C433 VanDerWaalsContact O-CB 3.3Å; Q410-C433 WeakPolarHBondContact O-CB 3.47Å
411N57.8Low64.9Low62 Ų6263.7 Ų63.733%0.33238%0.378SS..SBendtrans55.457.9172.6-51.8-53000113.3A413 A425 F428 C433N411-A413 PolarHBondContact O-N 3.04Å; N411-A425 WeakPolarHBondContact O-CB 3.37Å; N411-F428 HydrophobicContact CB-CB 4.41Å; N411-F428 HydrophobicContact CB-CD2 3.25Å; N411-F428 HydrophobicContact CB-CE2 3.51Å; N411-F428 HydrophobicContact CB-CG 3.82Å; N411-F428 HydrophobicContact CB-CZ 4.25Å; N411-F428 VanDerWaalsContact CG-CZ 3.46Å; N411-F428 VanDerWaalsContact ND2-CD1 3.33Å; N411-F428 WeakPolarHBondContact ND2-CD1 3.37Å; N411-F428 WeakPolarHBondContact ND2-CE1 3Å; N411-F428 WeakPolarHBondContact ND2-CG 3.03Å; N411-F428 WeakPolarHBondContact OD1-CE2 3.42Å; N411-F428 WeakPolarHBondContact OD1-CZ 3.22Å; N411-C433 PolarHBondContact ND2-O 3.29Å
412G60.7Low65.2Low73 Ų7362.4 Ų62.475%0.75337%0.373SS*.SBendtrans73.621.3172.100000115.3
413A62.4Low65.4Low14 Ų1466 Ų6612%0.11639%0.39CS..  trans-89.5135.1-167.600000114.9C409 Q410 N411 C422 T423 C433C409-A413 HydrophobicContact CB-CB 3.88Å; C409-A413 VanDerWaalsContact CB-O 3.25Å; C409-A413 WeakPolarHBondContact CB-O 3.38Å; Q410-A413 WeakPolarHBondContact O-CB 3.33Å; N411-A413 PolarHBondContact O-N 3.04Å; A413-C422 HydrophobicContact CB-CB 4.32Å; A413-T423 CarbonylContact C-O 3.53Å; A413-T423 WeakPolarHBondContact CA-O 3.18Å; A413-T423 WeakPolarHBondContact CB-O 3.49Å; A413-C433 HydrophobicContact CB-CB 4.05Å; A413-C433 VanDerWaalsContact CB-SG 3.59Å
414D67.5Low65.6Low111 Ų11167.8 Ų67.859%0.59440%0.403SS*.EExtended strand (participates in β ladder)trans-76.8148.8-178.5-170.523.6000112.6C422 T423D414-C422 CarbonylContact O-C 3.43Å; D414-C422 VanDerWaalsContact O-CA 3.28Å; D414-C422 WeakPolarHBondContact O-CA 3.4Å; D414-T423 PolarHBondContact N-O 2.03Å; D414-T423 PolarHBondContact O-N 2.7Å; D414-T423 PolarHBondContact O-OG1 3.2Å
415C70Confident65.6Low21 Ų2161.7 Ų61.714%0.14238%0.379CS..EExtended strand (participates in β ladder)trans-135.5144.7-156.6-174.60000118.4C407 C409 G420 G421C407-C415 HydrophobicContact CB-CB 3.46Å; C407-C415 VanDerWaalsContact CB-CB 3.46Å; C407-C415 WeakPolarHBondContact CB-SG 3.29Å; C407-C415 WeakPolarHBondContact SG-CB 3.47Å; C407-C415 CovalentContact SG-SG 2.01Å; C407-C415 PolarHBondContact SG-SG 2.95Å; C409-C415 HydrophobicContact CB-CB 4.31Å; C415-G420 VanDerWaalsContact SG-CA 3.59Å; C415-G421 VanDerWaalsContact CA-O 3.29Å; C415-G421 WeakPolarHBondContact CA-O 3.05Å
416H68.6Low65.7Low112 Ų11260.6 Ų60.652%0.51938%0.379SS..  trans-82119.1174-159-102.5000115.4I418 T419 G420 G421H416-I418 VanDerWaalsContact C-N 3.34Å; H416-I418 PolarHBondContact O-N 3.3Å; H416-I418 VanDerWaalsContact O-N 3.1Å; H416-T419 PolarHBondContact ND1-OG1 2.04Å; H416-T419 PolarHBondContact O-N 2.83Å; H416-G420 PolarHBondContact O-N 2.94Å; H416-G421 PolarHBondContact N-O 3.36Å
417S63.8Low65.7Low37 Ų3756.5 Ų56.526%0.25935%0.354SS..THydrogen-bonded Turntrans-73.73-163.659.90000118.9Y398 Y399Y398-S417 WeakPolarHBondContact O-CA 3.01Å; Y398-S417 WeakPolarHBondContact O-CB 3.32Å; Y399-S417 VanDerWaalsContact CA-O 3.31Å; Y399-S417 WeakPolarHBondContact CA-O 3.36Å; Y399-S417 WeakPolarHBondContact CB-O 3.05Å
418I63.7Low65.7Low114 Ų11456.9 Ų56.959%0.58535%0.353SS*.THydrogen-bonded Turntrans-116.3-28.1172.5-59.2174.1000111.3H416H416-I418 VanDerWaalsContact C-N 3.34Å; H416-I418 PolarHBondContact O-N 3.3Å; H416-I418 VanDerWaalsContact O-N 3.1Å
419T64.9Low65.5Low98 Ų9856.8 Ų56.860%0.60135%0.347SS*.THydrogen-bonded Turntrans-130.1-14.3-162.752.30000115.6H416H416-T419 PolarHBondContact ND1-OG1 2.04Å; H416-T419 PolarHBondContact O-N 2.83Å
420G65.1Low65.3Low8 Ų857.7 Ų57.78%0.08236%0.36CS..  trans82.621.2172.800000117.3C409 C415 H416 C422C409-G420 PolarHBondContact SG-O 2.86Å; C409-G420 VanDerWaalsContact SG-O 3.38Å; C415-G420 VanDerWaalsContact SG-CA 3.59Å; H416-G420 PolarHBondContact O-N 2.94Å; G420-C422 PolarHBondContact O-SG 2.9Å
421G72.8Confident65.6Low37 Ų3761.5 Ų61.538%0.38138%0.378SS..  trans-85.7155.3177.700000114.3C415 H416C415-G421 VanDerWaalsContact CA-O 3.29Å; C415-G421 WeakPolarHBondContact CA-O 3.05Å; H416-G421 PolarHBondContact N-O 3.36Å
422C70.7Confident66Low27 Ų2762.4 Ų62.418%0.18239%0.385CS..EExtended strand (participates in β ladder)trans-134.5156.1-146.2-52.80000117.7C409 A413 D414 G420C409-C422 WeakPolarHBondContact CA-SG 3.04Å; C409-C422 HydrophobicContact CB-CB 3.59Å; C409-C422 WeakPolarHBondContact CB-SG 3.03Å; C409-C422 WeakPolarHBondContact SG-CA 3.47Å; C409-C422 WeakPolarHBondContact SG-CB 3.26Å; C409-C422 CovalentContact SG-SG 2.04Å; C409-C422 PolarHBondContact SG-SG 3Å; A413-C422 HydrophobicContact CB-CB 4.32Å; D414-C422 CarbonylContact O-C 3.43Å; D414-C422 VanDerWaalsContact O-CA 3.28Å; D414-C422 WeakPolarHBondContact O-CA 3.4Å; G420-C422 PolarHBondContact O-SG 2.9Å
423T68.9Low66.2Low96 Ų9658.9 Ų58.959%0.58935%0.35SS*.EExtended strand (participates in β ladder)trans-140.3117.2-177.4-30.80000114A413 D414A413-T423 CarbonylContact C-O 3.53Å; A413-T423 WeakPolarHBondContact CA-O 3.18Å; A413-T423 WeakPolarHBondContact CB-O 3.49Å; D414-T423 PolarHBondContact N-O 2.03Å; D414-T423 PolarHBondContact O-N 2.7Å; D414-T423 PolarHBondContact O-OG1 3.2Å
424C71.7Confident66.2Low54 Ų5460.5 Ų60.537%0.36536%0.363SS..  trans-84.4152.4-151.7-460000120G430 C433C424-G430 PolarHBondContact SG-O 2.88Å; C424-C433 WeakPolarHBondContact CA-SG 3.4Å; C424-C433 HydrophobicContact CB-CB 3.55Å; C424-C433 WeakPolarHBondContact CB-SG 3.02Å; C424-C433 PolarHBondContact N-SG 2.88Å; C424-C433 WeakPolarHBondContact SG-CA 3.23Å; C424-C433 WeakPolarHBondContact SG-CB 3.31Å; C424-C433 CovalentContact SG-SG 2.03Å; C424-C433 PolarHBondContact SG-SG 2.97Å
425A62.2Low66.4Low25 Ų2559.1 Ų59.121%0.20736%0.358CS..  trans-115.2-176.4177.700000113.7N411N411-A425 WeakPolarHBondContact O-CB 3.37Å
426P63.4Low66Low67 Ų6761.1 Ų61.144%0.43537%0.373SS..THydrogen-bonded Turntrans-51.1137.1-173.2-32.538.3000117.2F428 P444P426-F428 VanDerWaalsContact O-CD2 3.27Å; P426-F428 WeakPolarHBondContact O-CD2 2.95Å; P426-P444 HydrophobicContact CB-CB 4.43Å; P426-P444 HydrophobicContact CG-CB 4.22Å; P426-P444 HydrophobicContact CG-CG 4.37Å
427G64.6Low65.9Low0 Ų056.4 Ų56.40%035%0.352CS..THydrogen-bonded Turntrans96.3-6.4174.300000115.8S436 C437 G443 P460G427-S436 WeakPolarHBondContact O-CA 3.43Å; G427-C437 VanDerWaalsContact C-SG 3.51Å; G427-C437 PolarHBondContact O-N 2.86Å; G427-C437 PolarHBondContact O-SG 3.14Å; G427-G443 WeakPolarHBondContact CA-O 3.03Å; G427-G443 VanDerWaalsContact N-C 3.28Å; G427-G443 PolarHBondContact N-O 2.9Å; G427-P460 WeakPolarHBondContact CA-O 3.28Å
428F69Low66.2Low29 Ų2958 Ų5813%0.12737%0.368CS..EExtended strand (participates in β ladder)trans-143.4166.5-169.7-52.7-92.2000113.7N411 P426 C433 V435 V461N411-F428 HydrophobicContact CB-CB 4.41Å; N411-F428 HydrophobicContact CB-CD2 3.25Å; N411-F428 HydrophobicContact CB-CE2 3.51Å; N411-F428 HydrophobicContact CB-CG 3.82Å; N411-F428 HydrophobicContact CB-CZ 4.25Å; N411-F428 VanDerWaalsContact CG-CZ 3.46Å; N411-F428 VanDerWaalsContact ND2-CD1 3.33Å; N411-F428 WeakPolarHBondContact ND2-CD1 3.37Å; N411-F428 WeakPolarHBondContact ND2-CE1 3Å; N411-F428 WeakPolarHBondContact ND2-CG 3.03Å; N411-F428 WeakPolarHBondContact OD1-CE2 3.42Å; N411-F428 WeakPolarHBondContact OD1-CZ 3.22Å; P426-F428 VanDerWaalsContact O-CD2 3.27Å; P426-F428 WeakPolarHBondContact O-CD2 2.95Å; F428-C433 VanDerWaalsContact CB-O 3.26Å; F428-C433 WeakPolarHBondContact CB-O 3.34Å; F428-V435 CarbonylContact C-O 3.59Å; F428-V435 WeakPolarHBondContact CA-O 2.98Å; F428-V461 HydrophobicContact CE2-CG2 3.6Å; F428-V461 HydrophobicContact CZ-CG2 3.83Å
429M63.7Low66.1Low88 Ų8857.4 Ų57.443%0.43338%0.38SS..EExtended strand (participates in β ladder)trans-150.8172.2177.856.7-178.8-101.500111.5A434 V435M429-A434 PolarHBondContact O-N 3.41Å; M429-V435 HydrophobicContact CE-CG1 4.4Å; M429-V435 HydrophobicContact CG-CB 3.9Å; M429-V435 HydrophobicContact CG-CG1 4Å; M429-V435 WeakPolarHBondContact CG-O 3.01Å; M429-V435 PolarHBondContact N-O 3.12Å; M429-V435 WeakPolarHBondContact O-CB 3.33Å; M429-V435 PolarHBondContact O-N 2.84Å
430G62.3Low66.2Low38 Ų3854 Ų5439%0.39236%0.364SS..SBendtrans91.6167.2177.600000115.1C424 V432 C433C424-G430 PolarHBondContact SG-O 2.88Å; G430-V432 VanDerWaalsContact C-N 3.31Å; G430-V432 PolarHBondContact O-N 2.04Å; G430-V432 VanDerWaalsContact O-N 3.1Å; G430-C433 WeakPolarHBondContact O-CA 3.28Å; G430-C433 PolarHBondContact O-N 3.47Å
431E63.8Low66.7Low180 Ų18055.6 Ų55.684%0.84137%0.372SS*.THydrogen-bonded Turntrans-54.9-31.6-165.3-59.1-62.4126.200116.7
432V65.9Low66.8Low81 Ų8157 Ų5749%0.49137%0.367SS..THydrogen-bonded Turntrans-11719.2174.1-630000112.3G430 A434G430-V432 VanDerWaalsContact C-N 3.31Å; G430-V432 PolarHBondContact O-N 2.04Å; G430-V432 VanDerWaalsContact O-N 3.1Å; V432-A434 VanDerWaalsContact C-N 3.32Å; V432-A434 HydrophobicContact CG2-CB 4.12Å; V432-A434 PolarHBondContact O-N 2.02Å
433C64.9Low66.6Low0 Ų056 Ų560%036%0.36CS..SBendtrans62.435.2170.9-48.90000114.4Q410 N411 A413 C424 F428 G430Q410-C433 VanDerWaalsContact O-CB 3.3Å; Q410-C433 WeakPolarHBondContact O-CB 3.47Å; N411-C433 PolarHBondContact ND2-O 3.29Å; A413-C433 HydrophobicContact CB-CB 4.05Å; A413-C433 VanDerWaalsContact CB-SG 3.59Å; C424-C433 WeakPolarHBondContact CA-SG 3.4Å; C424-C433 HydrophobicContact CB-CB 3.55Å; C424-C433 WeakPolarHBondContact CB-SG 3.02Å; C424-C433 PolarHBondContact N-SG 2.88Å; C424-C433 WeakPolarHBondContact SG-CA 3.23Å; C424-C433 WeakPolarHBondContact SG-CB 3.31Å; C424-C433 CovalentContact SG-SG 2.03Å; C424-C433 PolarHBondContact SG-SG 2.97Å; F428-C433 VanDerWaalsContact CB-O 3.26Å; F428-C433 WeakPolarHBondContact CB-O 3.34Å; G430-C433 WeakPolarHBondContact O-CA 3.28Å; G430-C433 PolarHBondContact O-N 3.47Å
434A63.2Low66.4Low48 Ų4854.9 Ų54.940%0.39735%0.354SS..  trans-110.9-10.4-169.700000115.1M429 V432 S436M429-A434 PolarHBondContact O-N 3.41Å; V432-A434 VanDerWaalsContact C-N 3.32Å; V432-A434 HydrophobicContact CG2-CB 4.12Å; V432-A434 PolarHBondContact O-N 2.02Å; A434-S436 PolarHBondContact O-N 3.48Å
435V71.4Confident66.1Low81 Ų8157.8 Ų57.849%0.49137%0.367SS..EExtended strand (participates in β ladder)trans-85.6114177.2-179.70000108.8F428 M429F428-V435 CarbonylContact C-O 3.59Å; F428-V435 WeakPolarHBondContact CA-O 2.98Å; M429-V435 HydrophobicContact CE-CG1 4.4Å; M429-V435 HydrophobicContact CG-CB 3.9Å; M429-V435 HydrophobicContact CG-CG1 4Å; M429-V435 WeakPolarHBondContact CG-O 3.01Å; M429-V435 PolarHBondContact N-O 3.12Å; M429-V435 WeakPolarHBondContact O-CB 3.33Å; M429-V435 PolarHBondContact O-N 2.84Å
436S60.7Low66.4Low64 Ų6458.1 Ų58.145%0.44837%0.367SS..EExtended strand (participates in β ladder)trans-83.7165.7-178.755.60000113.7G427 A434G427-S436 WeakPolarHBondContact O-CA 3.43Å; A434-S436 PolarHBondContact O-N 3.48Å
437C66.9Low66.8Low13 Ų1359.2 Ų59.29%0.08838%0.376CS..PPolyproline II helixtrans-68.3156179.1-49.10000114.5G427 T441 C446 P460G427-C437 VanDerWaalsContact C-SG 3.51Å; G427-C437 PolarHBondContact O-N 2.86Å; G427-C437 PolarHBondContact O-SG 3.14Å; C437-T441 VanDerWaalsContact CB-O 3.28Å; C437-T441 WeakPolarHBondContact CB-O 3.45Å; C437-C446 WeakPolarHBondContact CA-SG 3.5Å; C437-C446 HydrophobicContact CB-CB 3.45Å; C437-C446 VanDerWaalsContact CB-CB 3.45Å; C437-C446 WeakPolarHBondContact CB-SG 3.31Å; C437-C446 WeakPolarHBondContact SG-CA 3.33Å; C437-C446 WeakPolarHBondContact SG-CB 2.97Å; C437-C446 CovalentContact SG-SG 2.03Å; C437-C446 PolarHBondContact SG-SG 3.33Å; C437-P460 HydrophobicContact CB-CB 3.47Å; C437-P460 VanDerWaalsContact CB-CB 3.47Å; C437-P460 PolarHBondContact SG-O 2.03Å; C437-P460 VanDerWaalsContact SG-O 3.32Å
438A70.9Confident66.5Low71 Ų7161.5 Ų61.559%0.58739%0.392SS*.PPolyproline II helixtrans-66.7151.3177.600000111.7G440 T441A438-G440 PolarHBondContact O-N 3.36Å; A438-G440 VanDerWaalsContact O-N 3.11Å; A438-T441 PolarHBondContact O-N 3.46Å; A438-T441 PolarHBondContact O-OG1 3.48Å
439A62.2Low66.8Low101 Ų10166.8 Ų66.884%0.83542%0.42SS*.THydrogen-bonded Turntrans-55.3118.6-175.100000112.2
440G66.8Low67Low27 Ų2763.7 Ų63.728%0.27841%0.407SS..THydrogen-bonded Turntrans94.7-1.5-177.900000115.5A438 I449 C450A438-G440 PolarHBondContact O-N 3.36Å; A438-G440 VanDerWaalsContact O-N 3.11Å; G440-I449 WeakPolarHBondContact O-CA 3.49Å; G440-C450 PolarHBondContact O-N 3.42Å; G440-C450 VanDerWaalsContact O-N 3.09Å; G440-C450 PolarHBondContact O-SG 3.07Å; G440-C450 VanDerWaalsContact O-SG 3.42Å
441T73.9Confident67.4Low41 Ų4166.8 Ų66.825%0.25242%0.423SS..EExtended strand (participates in β ladder)trans-118.5152.6172.575.80000113.2C437 A438 S448 I449 P460C437-T441 VanDerWaalsContact CB-O 3.28Å; C437-T441 WeakPolarHBondContact CB-O 3.45Å; A438-T441 PolarHBondContact O-N 3.46Å; A438-T441 PolarHBondContact O-OG1 3.48Å; T441-S448 CarbonylContact C-O 3.46Å; T441-S448 WeakPolarHBondContact CA-O 3.29Å; T441-S448 WeakPolarHBondContact CB-O 3.41Å; T441-I449 HydrophobicContact CG2-CG1 4.36Å; T441-P460 WeakPolarHBondContact O-CA 3.42Å
442Y75.5Confident67.7Low67 Ų6760 Ų6026%0.26340%0.395SS..EExtended strand (participates in β ladder)trans-147.1171.3-174.674.8-89000115.8S447 S448 I449 P460 D462Y442-S447 PolarHBondContact O-N 2.92Å; Y442-S448 VanDerWaalsContact CZ-CB 3.49Å; Y442-S448 PolarHBondContact N-O 3.42Å; Y442-S448 PolarHBondContact O-N 2.03Å; Y442-I449 WeakPolarHBondContact CE1-O 3.44Å; Y442-P460 WeakPolarHBondContact CA-O 3.4Å; Y442-P460 WeakPolarHBondContact CB-O 3.13Å; Y442-D462 VanDerWaalsContact CE2-C 3.44Å; Y442-D462 WeakPolarHBondContact CE2-O 3.38Å
443G65.9Low67.6Low4 Ų460.6 Ų60.64%0.04140%0.395CS..THydrogen-bonded Turntrans97179.2174.100000115.2G427 N445 C446 P460 V461G427-G443 WeakPolarHBondContact CA-O 3.03Å; G427-G443 VanDerWaalsContact N-C 3.28Å; G427-G443 PolarHBondContact N-O 2.9Å; G443-N445 PolarHBondContact O-N 3.11Å; G443-C446 WeakPolarHBondContact O-CA 2.99Å; G443-C446 PolarHBondContact O-N 3.14Å; G443-P460 PolarHBondContact N-O 2.92Å; G443-V461 PolarHBondContact N-O 3.18Å
444P65.7Low67.3Low73 Ų7365.8 Ų65.847%0.47442%0.423SS..THydrogen-bonded Turntrans-64.4125.7-175.326.4-33.1000111.7P426 C446 S447P426-P444 HydrophobicContact CB-CB 4.43Å; P426-P444 HydrophobicContact CG-CB 4.22Å; P426-P444 HydrophobicContact CG-CG 4.37Å; P444-C446 PolarHBondContact O-N 2.9Å; P444-C446 VanDerWaalsContact O-N 3.1Å; P444-S447 PolarHBondContact O-OG 2.79Å
445N66.2Low67.3Low116 Ų11665.6 Ų65.662%0.6243%0.426SS*.THydrogen-bonded Turntrans47.430.6-167.5-59.2-71.3000113.7G443G443-N445 PolarHBondContact O-N 3.11Å
446C68.3Low67Low32 Ų3262.4 Ų62.422%0.21641%0.41CS..THydrogen-bonded Turntrans66.570.8159.8-53.80000116.8C437 G443 P444C437-C446 WeakPolarHBondContact CA-SG 3.5Å; C437-C446 HydrophobicContact CB-CB 3.45Å; C437-C446 VanDerWaalsContact CB-CB 3.45Å; C437-C446 WeakPolarHBondContact CB-SG 3.31Å; C437-C446 WeakPolarHBondContact SG-CA 3.33Å; C437-C446 WeakPolarHBondContact SG-CB 2.97Å; C437-C446 CovalentContact SG-SG 2.03Å; C437-C446 PolarHBondContact SG-SG 3.33Å; G443-C446 WeakPolarHBondContact O-CA 2.99Å; G443-C446 PolarHBondContact O-N 3.14Å; P444-C446 PolarHBondContact O-N 2.9Å; P444-C446 VanDerWaalsContact O-N 3.1Å
447S70.9Confident67.4Low89 Ų8963.4 Ų63.462%0.62241%0.413SS*.  trans-126.5-8.8-161.841.40000117.7Y442 P444Y442-S447 PolarHBondContact O-N 2.92Å; P444-S447 PolarHBondContact O-OG 2.79Å
448S59.2Low67.7Low48 Ų4863.7 Ų63.734%0.33642%0.415SS..EExtended strand (participates in β ladder)trans-114.9176.9-179.1-61.90000112.7T441 Y442T441-S448 CarbonylContact C-O 3.46Å; T441-S448 WeakPolarHBondContact CA-O 3.29Å; T441-S448 WeakPolarHBondContact CB-O 3.41Å; Y442-S448 VanDerWaalsContact CZ-CB 3.49Å; Y442-S448 PolarHBondContact N-O 3.42Å; Y442-S448 PolarHBondContact O-N 2.03Å
449I73.7Confident67.4Low140 Ų14061.4 Ų61.472%0.71839%0.394SS*.EExtended strand (participates in β ladder)trans-139.2142.2-173.1-55.7-179.5000113G440 T441 Y442G440-I449 WeakPolarHBondContact O-CA 3.49Å; T441-I449 HydrophobicContact CG2-CG1 4.36Å; Y442-I449 WeakPolarHBondContact CE1-O 3.44Å
450C69.2Low67.6Low24 Ų2458.1 Ų58.116%0.16237%0.365CS..  trans-104179-170.1-26.80000117.8G440 C458G440-C450 PolarHBondContact O-N 3.42Å; G440-C450 VanDerWaalsContact O-N 3.09Å; G440-C450 PolarHBondContact O-SG 3.07Å; G440-C450 VanDerWaalsContact O-SG 3.42Å; C450-C458 HydrophobicContact CB-CB 3.51Å; C450-C458 WeakPolarHBondContact CB-SG 3.47Å; C450-C458 WeakPolarHBondContact SG-CB 3.24Å; C450-C458 CovalentContact SG-SG 2.02Å; C450-C458 PolarHBondContact SG-SG 3.25Å
451S69.6Low67.5Low103 Ų10359.5 Ų59.572%0.7237%0.367SS*.  trans-147.7112.2172.2-70.10000112.6C465S451-C465 PolarHBondContact O-SG 2.86Å
452C70Confident67.1Low38 Ų3861.7 Ų61.726%0.25738%0.378SS..  trans-130.7146.3-177.3-59.40000112.3C465C452-C465 WeakPolarHBondContact CA-SG 3.25Å; C452-C465 HydrophobicContact CB-CB 3.77Å; C452-C465 WeakPolarHBondContact CB-SG 3.4Å; C452-C465 WeakPolarHBondContact SG-CB 3.32Å; C452-C465 CovalentContact SG-SG 2.03Å; C452-C465 PolarHBondContact SG-SG 3.48Å
453N64.1Low66.8Low93 Ų9359.4 Ų59.450%0.49737%0.374SS..  trans-111.3174.4-175.8-72.7-67.8000113.6G455 G456 D475N453-G455 PolarHBondContact O-N 3.31Å; N453-G456 PolarHBondContact O-N 3.05Å; N453-D475 PolarHBondContact N-O 3Å
454N59.4Low66.8Low108 Ų10861.3 Ų61.358%0.57839%0.387SS*.THydrogen-bonded Turntrans51.622.7179.9-65.6-33.8000115.8C476N454-C476 WeakPolarHBondContact CB-O 3.04Å; N454-C476 PolarHBondContact ND2-O 2.89Å
455G63.8Low67.1Low44 Ų4458.7 Ų58.745%0.45437%0.37SS..THydrogen-bonded Turntrans77.618.4-176.400000114.6N453 K468N453-G455 PolarHBondContact O-N 3.31Å; G455-K468 VanDerWaalsContact O-CE 3.27Å; G455-K468 WeakPolarHBondContact O-CE 3.39Å
456G65.1Low67.1Low15 Ų1556.2 Ų56.216%0.15536%0.36CS..  trans-67.2156.8166.700000112.9N453 T466N453-G456 PolarHBondContact O-N 3.05Å; G456-T466 CarbonylContact C-O 3.44Å; G456-T466 WeakPolarHBondContact CA-O 3.47Å
457T67.9Low67.2Low84 Ų8455 Ų5552%0.51535%0.352SS..EExtended strand (participates in β ladder)trans-115.1139.1-172.7-55.80000110.8T466T457-T466 PolarHBondContact N-O 2.91Å; T457-T466 PolarHBondContact O-N 3.06Å; T457-T466 PolarHBondContact O-OG1 2.99Å
458C72.6Confident67.1Low20 Ų2056.7 Ų56.714%0.13535%0.347CS..EExtended strand (participates in β ladder)trans-78.3142.2-176.7-177.20000114.2C450 S464C450-C458 HydrophobicContact CB-CB 3.51Å; C450-C458 WeakPolarHBondContact CB-SG 3.47Å; C450-C458 WeakPolarHBondContact SG-CB 3.24Å; C450-C458 CovalentContact SG-SG 2.02Å; C450-C458 PolarHBondContact SG-SG 3.25Å; C458-S464 CarbonylContact C-O 3.5Å; C458-S464 WeakPolarHBondContact CA-O 3.36Å
459S66.3Low67.6Low22 Ų2259.9 Ų59.915%0.15436%0.357CS..  trans-66.2124.6164.31700000112V461 D462 G463 S464S459-V461 PolarHBondContact O-N 2.95Å; S459-V461 PolarHBondContact OG-N 3.22Å; S459-D462 WeakPolarHBondContact CB-OD1 3.49Å; S459-D462 PolarHBondContact OG-OD1 3.46Å; S459-G463 PolarHBondContact O-N 3.28Å; S459-S464 VanDerWaalsContact CB-O 3.3Å; S459-S464 WeakPolarHBondContact CB-O 3.23Å; S459-S464 VanDerWaalsContact CB-OG 3.31Å; S459-S464 WeakPolarHBondContact CB-OG 3.02Å; S459-S464 PolarHBondContact N-O 2.81Å
460P65.3Low67.3Low33 Ų3353.5 Ų53.521%0.21433%0.325CS..THydrogen-bonded Turntrans-72.5-1.417729.1-34.2000114.6G427 C437 T441 Y442 G443G427-P460 WeakPolarHBondContact CA-O 3.28Å; C437-P460 HydrophobicContact CB-CB 3.47Å; C437-P460 VanDerWaalsContact CB-CB 3.47Å; C437-P460 PolarHBondContact SG-O 2.03Å; C437-P460 VanDerWaalsContact SG-O 3.32Å; T441-P460 WeakPolarHBondContact O-CA 3.42Å; Y442-P460 WeakPolarHBondContact CA-O 3.4Å; Y442-P460 WeakPolarHBondContact CB-O 3.13Å; G443-P460 PolarHBondContact N-O 2.92Å
461V64.9Low67.5Low55 Ų5557.6 Ų57.633%0.33334%0.338SS..THydrogen-bonded Turntrans-92.3-51-174.6-175.90000112F428 G443 S459F428-V461 HydrophobicContact CE2-CG2 3.6Å; F428-V461 HydrophobicContact CZ-CG2 3.83Å; G443-V461 PolarHBondContact N-O 3.18Å; S459-V461 PolarHBondContact O-N 2.95Å; S459-V461 PolarHBondContact OG-N 3.22Å
462D66.6Low67.4Low88 Ų8856 Ų5647%0.47132%0.319SS..THydrogen-bonded Turntrans-134.5-14.7-160.665.2-33.5000113.7Y442 S459 S464Y442-D462 VanDerWaalsContact CE2-C 3.44Å; Y442-D462 WeakPolarHBondContact CE2-O 3.38Å; S459-D462 WeakPolarHBondContact CB-OD1 3.49Å; S459-D462 PolarHBondContact OG-OD1 3.46Å; D462-S464 VanDerWaalsContact CG-OG 3.25Å; D462-S464 PolarHBondContact OD1-N 3.09Å; D462-S464 PolarHBondContact OD1-OG 2.97Å; D462-S464 WeakPolarHBondContact OD2-CB 3.39Å; D462-S464 PolarHBondContact OD2-OG 3.14Å
463G68.5Low67.2Low18 Ų1855.6 Ų55.619%0.18632%0.321CS..SBendtrans97.83.217900000115.8S459S459-G463 PolarHBondContact O-N 3.28Å
464S66.4Low67.2Low45 Ų4558 Ų5832%0.31533%0.333SS..  trans-71.7163.7179.456.10000113.5C458 S459 D462C458-S464 CarbonylContact C-O 3.5Å; C458-S464 WeakPolarHBondContact CA-O 3.36Å; S459-S464 VanDerWaalsContact CB-O 3.3Å; S459-S464 WeakPolarHBondContact CB-O 3.23Å; S459-S464 VanDerWaalsContact CB-OG 3.31Å; S459-S464 WeakPolarHBondContact CB-OG 3.02Å; S459-S464 PolarHBondContact N-O 2.81Å; D462-S464 VanDerWaalsContact CG-OG 3.25Å; D462-S464 PolarHBondContact OD1-N 3.09Å; D462-S464 PolarHBondContact OD1-OG 2.97Å; D462-S464 WeakPolarHBondContact OD2-CB 3.39Å; D462-S464 PolarHBondContact OD2-OG 3.14Å
465C71.8Confident67.8Low17 Ų1757 Ų5712%0.11533%0.328CS..EExtended strand (participates in β ladder)trans-109.2147.8-176-53.50000114.1S451 C452 L474S451-C465 PolarHBondContact O-SG 2.86Å; C452-C465 WeakPolarHBondContact CA-SG 3.25Å; C452-C465 HydrophobicContact CB-CB 3.77Å; C452-C465 WeakPolarHBondContact CB-SG 3.4Å; C452-C465 WeakPolarHBondContact SG-CB 3.32Å; C452-C465 CovalentContact SG-SG 2.03Å; C452-C465 PolarHBondContact SG-SG 3.48Å; C465-L474 VanDerWaalsContact CB-O 3.23Å; C465-L474 WeakPolarHBondContact CB-O 3.04Å
466T66.7Low68Low65 Ų6555 Ų5540%0.39931%0.307SS..EExtended strand (participates in β ladder)trans-116.5142.7174.457.90000110.4G456 T457 C476G456-T466 CarbonylContact C-O 3.44Å; G456-T466 WeakPolarHBondContact CA-O 3.47Å; T457-T466 PolarHBondContact N-O 2.91Å; T457-T466 PolarHBondContact O-N 3.06Å; T457-T466 PolarHBondContact O-OG1 2.99Å; T466-C476 PolarHBondContact O-SG 3.2Å; T466-C476 VanDerWaalsContact O-SG 3.37Å
467C68.9Low68.4Low7 Ų758.1 Ų58.15%0.04732%0.323CS..  trans-115.2152.6-157.4-52.80000113.3W471 G473 C476 L487 N488C467-W471 HydrophobicContact CB-CB 4.33Å; C467-W471 VanDerWaalsContact CB-O 3.28Å; C467-W471 WeakPolarHBondContact CB-O 3.25Å; C467-G473 PolarHBondContact SG-O 2.02Å; C467-G473 VanDerWaalsContact SG-O 3.39Å; C467-C476 WeakPolarHBondContact CA-SG 3.39Å; C467-C476 HydrophobicContact CB-CB 3.73Å; C467-C476 WeakPolarHBondContact CB-SG 2.98Å; C467-C476 WeakPolarHBondContact SG-CA 3.4Å; C467-C476 WeakPolarHBondContact SG-CB 3.38Å; C467-C476 CovalentContact SG-SG 2.04Å; C467-C476 PolarHBondContact SG-SG 3.08Å; C467-L487 WeakPolarHBondContact O-CD1 3.35Å; C467-N488 PolarHBondContact N-OD1 3.41Å; C467-N488 VanDerWaalsContact N-OD1 3.09Å; C467-N488 PolarHBondContact O-OD1 2.02Å
468K68.5Low68.4Low123 Ų12358.8 Ų58.854%0.53532%0.323SS..  trans-74.5160.4175.8-73.5-171.3170.5-174.50111.4G455 W471G455-K468 VanDerWaalsContact O-CE 3.27Å; G455-K468 WeakPolarHBondContact O-CE 3.39Å; K468-W471 WeakPolarHBondContact O-CB 3.46Å; K468-W471 PolarHBondContact O-N 3.35Å
469E69.5Low68.3Low116 Ų11661.7 Ų61.754%0.54234%0.341SS..THydrogen-bonded Turntrans-49.9135.7-176.264.1-147158.900113.8W471 G486 I504E469-W471 VanDerWaalsContact C-N 3.3Å; E469-W471 PolarHBondContact O-N 3.43Å; E469-G486 WeakPolarHBondContact CA-O 3.03Å; E469-I504 HydrophobicContact CG-CG2 4.4Å
470G67.9Low68.7Low5 Ų561.5 Ų61.55%0.05234%0.34CS..THydrogen-bonded Turntrans80.9-4.3-17100000115.7P479 C480 G486 P503G470-P479 CarbonylContact O-C 3.55Å; G470-P479 VanDerWaalsContact O-CA 3.29Å; G470-P479 WeakPolarHBondContact O-CA 3.31Å; G470-C480 VanDerWaalsContact CA-SG 3.55Å; G470-C480 PolarHBondContact O-N 2.95Å; G470-G486 PolarHBondContact N-O 3.48Å; G470-P503 WeakPolarHBondContact CA-O 3.31Å
471W73.6Confident69Low111 Ų11163 Ų6342%0.4235%0.349SS..EExtended strand (participates in β ladder)trans-127.7155-178.2-55.985.3000114.2C467 K468 E469 L478C467-W471 HydrophobicContact CB-CB 4.33Å; C467-W471 VanDerWaalsContact CB-O 3.28Å; C467-W471 WeakPolarHBondContact CB-O 3.25Å; K468-W471 WeakPolarHBondContact O-CB 3.46Å; K468-W471 PolarHBondContact O-N 3.35Å; E469-W471 VanDerWaalsContact C-N 3.3Å; E469-W471 PolarHBondContact O-N 3.43Å; W471-L478 CarbonylContact C-O 3.39Å; W471-L478 VanDerWaalsContact CA-O 3.28Å; W471-L478 WeakPolarHBondContact CA-O 2.98Å
472Q68.1Low69.2Low69 Ų6966.6 Ų66.632%0.32238%0.377SS..EExtended strand (participates in β ladder)trans-153.4-174.8-177.656.1167.2-15.600111.2T477 L478 P479Q472-T477 PolarHBondContact O-N 3.42Å; Q472-L478 HydrophobicContact CG-CB 4.24Å; Q472-L478 PolarHBondContact N-O 2.85Å; Q472-L478 PolarHBondContact O-N 3.32Å; Q472-P479 WeakPolarHBondContact CG-O 3.36Å; Q472-P479 PolarHBondContact NE2-O 3.23Å
473G65.9Low69.4Low29 Ų2964.4 Ų64.430%0.29938%0.375SS..THydrogen-bonded Turntrans89.6156.918000000113.4C467 D475 C476C467-G473 PolarHBondContact SG-O 2.02Å; C467-G473 VanDerWaalsContact SG-O 3.39Å; G473-D475 VanDerWaalsContact C-N 3.28Å; G473-D475 PolarHBondContact O-N 3.03Å; G473-D475 VanDerWaalsContact O-N 3.08Å; G473-C476 PolarHBondContact O-N 2.99Å
474L64.7Low69.9Low145 Ų14565.2 Ų65.276%0.75938%0.377SS*.THydrogen-bonded Turntrans-55.8-33-163-66.1169.6000115.7C465C465-L474 VanDerWaalsContact CB-O 3.23Å; C465-L474 WeakPolarHBondContact CB-O 3.04Å
475D70.4Confident70.4Confident87 Ų8766.5 Ų66.547%0.46538%0.375SS..THydrogen-bonded Turntrans-112.19.9178.3-61.2-8.2000112.7N453 G473 T477N453-D475 PolarHBondContact N-O 3Å; G473-D475 VanDerWaalsContact C-N 3.28Å; G473-D475 PolarHBondContact O-N 3.03Å; G473-D475 VanDerWaalsContact O-N 3.08Å; D475-T477 HydrophobicContact CB-CG2 4.49Å
476C68.1Low70.3Confident2 Ų266 Ų661%0.01437%0.372CS..THydrogen-bonded Turntrans63.257.9-176.3-56.20000115.8N454 T466 C467 G473N454-C476 WeakPolarHBondContact CB-O 3.04Å; N454-C476 PolarHBondContact ND2-O 2.89Å; T466-C476 PolarHBondContact O-SG 3.2Å; T466-C476 VanDerWaalsContact O-SG 3.37Å; C467-C476 WeakPolarHBondContact CA-SG 3.39Å; C467-C476 HydrophobicContact CB-CB 3.73Å; C467-C476 WeakPolarHBondContact CB-SG 2.98Å; C467-C476 WeakPolarHBondContact SG-CA 3.4Å; C467-C476 WeakPolarHBondContact SG-CB 3.38Å; C467-C476 CovalentContact SG-SG 2.04Å; C467-C476 PolarHBondContact SG-SG 3.08Å; G473-C476 PolarHBondContact O-N 2.99Å
477T74.5Confident70.4Confident80 Ų8068 Ų6849%0.49138%0.38SS..  trans-126.4-3.5-175.353.50000115.1Q472 D475Q472-T477 PolarHBondContact O-N 3.42Å; D475-T477 HydrophobicContact CB-CG2 4.49Å
478L67.1Low70.3Confident98 Ų9871.4 Ų71.451%0.51340%0.398SS..EExtended strand (participates in β ladder)trans-111.4144.4-178.8-59.7174.9000110.9W471 Q472W471-L478 CarbonylContact C-O 3.39Å; W471-L478 VanDerWaalsContact CA-O 3.28Å; W471-L478 WeakPolarHBondContact CA-O 2.98Å; Q472-L478 HydrophobicContact CG-CB 4.24Å; Q472-L478 PolarHBondContact N-O 2.85Å; Q472-L478 PolarHBondContact O-N 3.32Å
479P70.9Confident70.4Confident81 Ų8166.1 Ų66.153%0.52638%0.376SS..EExtended strand (participates in β ladder)trans-79.8162.1175.833.2-35.5000112.5G470 Q472G470-P479 CarbonylContact O-C 3.55Å; G470-P479 VanDerWaalsContact O-CA 3.29Å; G470-P479 WeakPolarHBondContact O-CA 3.31Å; Q472-P479 WeakPolarHBondContact CG-O 3.36Å; Q472-P479 PolarHBondContact NE2-O 3.23Å
480C74.9Confident70.5Confident18 Ų1866.4 Ų66.412%0.12238%0.381CS..PPolyproline II helixtrans-61.7153.9179-76.20000114.9G470 C489 P503G470-C480 VanDerWaalsContact CA-SG 3.55Å; G470-C480 PolarHBondContact O-N 2.95Å; C480-C489 WeakPolarHBondContact CA-SG 3.42Å; C480-C489 HydrophobicContact CB-CB 3.68Å; C480-C489 WeakPolarHBondContact CB-SG 3.49Å; C480-C489 VanDerWaalsContact SG-CA 3.56Å; C480-C489 WeakPolarHBondContact SG-CB 3.23Å; C480-C489 CovalentContact SG-SG 2.03Å; C480-C489 PolarHBondContact SG-SG 3.37Å; C480-P503 HydrophobicContact CB-CB 3.87Å
481P71.6Confident70.7Confident63 Ų6371.1 Ų71.141%0.40940%0.402SS..PPolyproline II helixtrans-81.6152.3177.834.2-29.5000112.1G483 T484 C489P481-G483 PolarHBondContact O-N 3.04Å; P481-T484 PolarHBondContact O-N 2.6Å; P481-C489 HydrophobicContact CG-CB 4.49Å
482S68.8Low70.9Confident132 Ų13269.9 Ų69.992%0.92341%0.41SS*.THydrogen-bonded Turntrans-60129.8-177-49.80000113
483G70.1Confident71.4Confident41 Ų4168 Ų6842%0.42340%0.404SS..THydrogen-bonded Turntrans100.7-8.317800000114.8P481 C493P481-G483 PolarHBondContact O-N 3.04Å; G483-C493 WeakPolarHBondContact O-CB 3.5Å; G483-C493 PolarHBondContact O-N 2.77Å; G483-C493 PolarHBondContact O-SG 2.73Å
484T79.3Confident72.1Confident36 Ų3672 Ų7222%0.22142%0.423CS..EExtended strand (participates in β ladder)trans-130.4159.7168.970.70000112.4P481 C489 E491P481-T484 PolarHBondContact O-N 2.6Å; T484-C489 WeakPolarHBondContact CB-O 3.23Å; T484-C489 WeakPolarHBondContact OG1-CB 3.24Å; T484-C489 PolarHBondContact OG1-O 2.73Å; T484-E491 CarbonylContact C-O 3.5Å; T484-E491 WeakPolarHBondContact CA-O 3.38Å; T484-E491 WeakPolarHBondContact CB-O 3.15Å
485W77.8Confident72.8Confident71 Ų7166.1 Ų66.127%0.26939%0.394SS..EExtended strand (participates in β ladder)trans-148.3176.1-16966.7-78.2000112.7C489 N490 E491 S492 S502 P503 D505 G506W485-C489 CarbonylContact O-C 3.54Å; W485-C489 WeakPolarHBondContact O-CA 3.01Å; W485-N490 PolarHBondContact O-N 2.84Å; W485-E491 HydrophobicContact CD2-CB 3.79Å; W485-E491 VanDerWaalsContact CE2-CB 3.49Å; W485-E491 HydrophobicContact CE3-CB 4.47Å; W485-E491 HydrophobicContact CG-CB 4Å; W485-E491 HydrophobicContact CZ2-CB 4Å; W485-E491 HydrophobicContact CZ2-CG 4.42Å; W485-E491 PolarHBondContact N-O 3.36Å; W485-E491 PolarHBondContact O-N 3.26Å; W485-S492 PolarHBondContact NE1-O 2.84Å; W485-S502 VanDerWaalsContact CB-O 3.32Å; W485-S502 WeakPolarHBondContact CB-O 3.39Å; W485-P503 VanDerWaalsContact CA-O 3.31Å; W485-P503 WeakPolarHBondContact CA-O 3.02Å; W485-D505 VanDerWaalsContact CZ3-C 3.41Å; W485-G506 VanDerWaalsContact CD2-N 3.34Å; W485-G506 VanDerWaalsContact CE3-N 3.26Å
486G69.8Low73.1Confident6 Ų663.5 Ų63.56%0.06239%0.385CS..SBendtrans76.3-158.4175.700000113.6E469 G470 N488 C489 P503E469-G486 WeakPolarHBondContact CA-O 3.03Å; G470-G486 PolarHBondContact N-O 3.48Å; G486-N488 PolarHBondContact O-N 3.17Å; G486-C489 PolarHBondContact O-N 3.16Å; G486-P503 PolarHBondContact N-O 2.04Å
487L68.1Low73.3Confident107 Ų10767 Ų6756%0.5640%0.403SS*.G310 helixtrans-65.8126.7-175.5-16478.9000111.6C467 C489 N490C467-L487 WeakPolarHBondContact O-CD1 3.35Å; L487-C489 PolarHBondContact O-N 3.42Å; L487-N490 PolarHBondContact O-N 2.9Å
488N66Low73Confident80 Ų8066.4 Ų66.443%0.42841%0.413SS..G310 helixtrans48.424.5-171.7-56.9-50.5000114.1C467 G486 N490C467-N488 PolarHBondContact N-OD1 3.41Å; C467-N488 VanDerWaalsContact N-OD1 3.09Å; C467-N488 PolarHBondContact O-OD1 2.02Å; G486-N488 PolarHBondContact O-N 3.17Å; N488-N490 VanDerWaalsContact C-N 3.3Å; N488-N490 PolarHBondContact O-N 3.08Å
489C70.4Confident73.4Confident11 Ų1162.4 Ų62.47%0.07439%0.394CS..G310 helixtrans60.134.3177.5-30.10000114C480 P481 T484 W485 G486 L487C480-C489 WeakPolarHBondContact CA-SG 3.42Å; C480-C489 HydrophobicContact CB-CB 3.68Å; C480-C489 WeakPolarHBondContact CB-SG 3.49Å; C480-C489 VanDerWaalsContact SG-CA 3.56Å; C480-C489 WeakPolarHBondContact SG-CB 3.23Å; C480-C489 CovalentContact SG-SG 2.03Å; C480-C489 PolarHBondContact SG-SG 3.37Å; P481-C489 HydrophobicContact CG-CB 4.49Å; T484-C489 WeakPolarHBondContact CB-O 3.23Å; T484-C489 WeakPolarHBondContact OG1-CB 3.24Å; T484-C489 PolarHBondContact OG1-O 2.73Å; W485-C489 CarbonylContact O-C 3.54Å; W485-C489 WeakPolarHBondContact O-CA 3.01Å; G486-C489 PolarHBondContact O-N 3.16Å; L487-C489 PolarHBondContact O-N 3.42Å
490N72.5Confident73.7Confident123 Ų12361.7 Ų61.766%0.65840%0.395SS*.  trans-87.8-26.4-172.7-17279.1000114.3W485 L487 N488W485-N490 PolarHBondContact O-N 2.84Å; L487-N490 PolarHBondContact O-N 2.9Å; N488-N490 VanDerWaalsContact C-N 3.3Å; N488-N490 PolarHBondContact O-N 3.08Å
491E71.4Confident73.9Confident103 Ų10362.1 Ų62.148%0.48140%0.398SS..EExtended strand (participates in β ladder)trans-78.4136.6179.2-66.8-53.9139.100110.6T484 W485T484-E491 CarbonylContact C-O 3.5Å; T484-E491 WeakPolarHBondContact CA-O 3.38Å; T484-E491 WeakPolarHBondContact CB-O 3.15Å; W485-E491 HydrophobicContact CD2-CB 3.79Å; W485-E491 VanDerWaalsContact CE2-CB 3.49Å; W485-E491 HydrophobicContact CE3-CB 4.47Å; W485-E491 HydrophobicContact CG-CB 4Å; W485-E491 HydrophobicContact CZ2-CB 4Å; W485-E491 HydrophobicContact CZ2-CG 4.42Å; W485-E491 PolarHBondContact N-O 3.36Å; W485-E491 PolarHBondContact O-N 3.26Å
492S78.8Confident74.1Confident85 Ų8560.5 Ų60.559%0.59439%0.388SS*.EExtended strand (participates in β ladder)trans-90.8138.9179.9-65.90000110.6W485 T494W485-S492 PolarHBondContact NE1-O 2.84Å; S492-T494 PolarHBondContact O-N 3.28Å
493C77.8Confident74.1Confident29 Ų2956.8 Ų56.820%0.19636%0.36CS..PPolyproline II helixtrans-75.5124.1179.4-60.40000111.1G483 C495 C501G483-C493 WeakPolarHBondContact O-CB 3.5Å; G483-C493 PolarHBondContact O-N 2.77Å; G483-C493 PolarHBondContact O-SG 2.73Å; C493-C495 PolarHBondContact O-N 3Å; C493-C501 HydrophobicContact CB-CB 3.47Å; C493-C501 VanDerWaalsContact CB-CB 3.47Å; C493-C501 WeakPolarHBondContact CB-SG 3.4Å; C493-C501 WeakPolarHBondContact SG-CB 3.39Å; C493-C501 CovalentContact SG-SG 2.01Å; C493-C501 PolarHBondContact SG-SG 2.87Å
494T80.6Confident74.2Confident115 Ų11559.4 Ų59.471%0.70636%0.364SS*.  trans-83.411.2-17953.70000113.8S492 A496S492-T494 PolarHBondContact O-N 3.28Å; T494-A496 PolarHBondContact O-N 2.84Å
495C80.1Confident74.1Confident21 Ų2162.1 Ų62.114%0.14238%0.377CS..  trans-73.6122.9-172.4-45.60000111.3C493 A499 C508C493-C495 PolarHBondContact O-N 3Å; C495-A499 HydrophobicContact CB-CB 3.79Å; C495-C508 WeakPolarHBondContact CA-SG 3.46Å; C495-C508 HydrophobicContact CB-CB 3.73Å; C495-C508 WeakPolarHBondContact CB-SG 3.37Å; C495-C508 WeakPolarHBondContact SG-CA 3.22Å; C495-C508 WeakPolarHBondContact SG-CB 3.03Å; C495-C508 CovalentContact SG-SG 2.03Å; C495-C508 PolarHBondContact SG-SG 2.92Å
496A76.3Confident73.9Confident32 Ų3259.2 Ų59.226%0.26437%0.369SS..  trans-76.4170.6-18000000112.6T494 G498 A499 T518T494-A496 PolarHBondContact O-N 2.84Å; A496-G498 PolarHBondContact O-N 2.81Å; A496-A499 VanDerWaalsContact O-CB 3.24Å; A496-A499 WeakPolarHBondContact O-CB 3.33Å; A496-A499 PolarHBondContact O-N 2.95Å; A496-T518 WeakPolarHBondContact CB-O 3.35Å; A496-T518 PolarHBondContact N-O 2.77Å
497N71.8Confident74.4Confident75 Ų7562 Ų6240%0.40139%0.388SS..THydrogen-bonded Turntrans55.629165-58.2-53.1000116.3A499 T511 W514 C519N497-A499 VanDerWaalsContact C-N 3.3Å; N497-A499 PolarHBondContact O-N 2.96Å; N497-T511 PolarHBondContact O-OG1 3.06Å; N497-W514 HydrophobicContact CB-CD2 3.74Å; N497-W514 HydrophobicContact CB-CE3 4.42Å; N497-W514 HydrophobicContact CB-CG 3.78Å; N497-W514 HydrophobicContact CB-CZ2 4.31Å; N497-W514 VanDerWaalsContact CG-CE2 3.47Å; N497-W514 VanDerWaalsContact ND2-CD2 3.3Å; N497-W514 WeakPolarHBondContact ND2-CZ3 3.04Å; N497-C519 PolarHBondContact ND2-O 2.91Å
498G69.8Low75Confident68 Ų6858.4 Ų58.470%0.70137%0.371SS*.THydrogen-bonded Turntrans7712.2178.400000114.7A496 T511A496-G498 PolarHBondContact O-N 2.81Å; G498-T511 WeakPolarHBondContact O-CG2 3.46Å
499A74.4Confident75.6Confident13 Ų1358.3 Ų58.311%0.10738%0.377CS..  trans-58.8135.9174.300000111.9C495 A496 N497 C519C495-A499 HydrophobicContact CB-CB 3.79Å; A496-A499 VanDerWaalsContact O-CB 3.24Å; A496-A499 WeakPolarHBondContact O-CB 3.33Å; A496-A499 PolarHBondContact O-N 2.95Å; N497-A499 VanDerWaalsContact C-N 3.3Å; N497-A499 PolarHBondContact O-N 2.96Å; A499-C519 HydrophobicContact CB-CB 3.85Å; A499-C519 VanDerWaalsContact CB-SG 3.53Å
500A76.8Confident76.2Confident66 Ų6658.5 Ų58.555%0.54538%0.378SS..EExtended strand (participates in β ladder)trans-86.3139.7-179.600000110.4S509A500-S509 PolarHBondContact N-O 3.45Å; A500-S509 VanDerWaalsContact N-O 3.16Å; A500-S509 WeakPolarHBondContact O-CA 3.45Å; A500-S509 WeakPolarHBondContact O-CB 3.5Å; A500-S509 PolarHBondContact O-N 2.86Å
501C79.9Confident76.5Confident27 Ų2754.5 Ų54.518%0.18236%0.358CS..EExtended strand (participates in β ladder)trans-105.7153.7-178.955.50000113.5C493 S507C493-C501 HydrophobicContact CB-CB 3.47Å; C493-C501 VanDerWaalsContact CB-CB 3.47Å; C493-C501 WeakPolarHBondContact CB-SG 3.4Å; C493-C501 WeakPolarHBondContact SG-CB 3.39Å; C493-C501 CovalentContact SG-SG 2.01Å; C493-C501 PolarHBondContact SG-SG 2.87Å; C501-S507 CarbonylContact C-O 3.56Å; C501-S507 WeakPolarHBondContact CA-O 3.03Å
502S76.3Confident76.9Confident30 Ų3052.1 Ų52.121%0.2135%0.351CS..  trans-67126.6166.6166.70000111.2W485 I504 D505 G506 S507W485-S502 VanDerWaalsContact CB-O 3.32Å; W485-S502 WeakPolarHBondContact CB-O 3.39Å; S502-I504 PolarHBondContact O-N 3.17Å; S502-I504 PolarHBondContact OG-N 2.86Å; S502-D505 WeakPolarHBondContact CB-OD1 3.36Å; S502-D505 PolarHBondContact OG-N 2.97Å; S502-D505 PolarHBondContact OG-OD1 3.37Å; S502-G506 WeakPolarHBondContact O-CA 3.16Å; S502-G506 PolarHBondContact O-N 2.99Å; S502-S507 WeakPolarHBondContact CB-OG 3Å; S502-S507 PolarHBondContact N-O 2.83Å
503P69.1Low76.8Confident53 Ų5348 Ų4834%0.34432%0.323SS..THydrogen-bonded Turntrans-71.8-6.3178.928.5-34.4000114G470 C480 W485 G486G470-P503 WeakPolarHBondContact CA-O 3.31Å; C480-P503 HydrophobicContact CB-CB 3.87Å; W485-P503 VanDerWaalsContact CA-O 3.31Å; W485-P503 WeakPolarHBondContact CA-O 3.02Å; G486-P503 PolarHBondContact N-O 2.04Å
504I70.8Confident77Confident96 Ų9649.7 Ų49.749%0.49233%0.325SS..THydrogen-bonded Turntrans-98.7-49.6-177.5-63.7172.9000110.7E469 S502E469-I504 HydrophobicContact CG-CG2 4.4Å; S502-I504 PolarHBondContact O-N 3.17Å; S502-I504 PolarHBondContact OG-N 2.86Å
505D78.6Confident77.1Confident94 Ų9447.3 Ų47.350%0.50331%0.308SS..THydrogen-bonded Turntrans-127.17.5-169.868.7-4.5000114.5W485 S502 S507W485-D505 VanDerWaalsContact CZ3-C 3.41Å; S502-D505 WeakPolarHBondContact CB-OD1 3.36Å; S502-D505 PolarHBondContact OG-N 2.97Å; S502-D505 PolarHBondContact OG-OD1 3.37Å; D505-S507 PolarHBondContact O-N 2.03Å; D505-S507 VanDerWaalsContact O-N 3.07Å; D505-S507 WeakPolarHBondContact OD1-CB 3.38Å; D505-S507 PolarHBondContact OD1-N 2.84Å; D505-S507 PolarHBondContact OD1-OG 3.18Å
506G73.5Confident76.9Confident10 Ų1047.6 Ų47.610%0.10332%0.315CS..  trans72.7-2.7173.700000115.4W485 S502 C508W485-G506 VanDerWaalsContact CD2-N 3.34Å; W485-G506 VanDerWaalsContact CE3-N 3.26Å; S502-G506 WeakPolarHBondContact O-CA 3.16Å; S502-G506 PolarHBondContact O-N 2.99Å; G506-C508 PolarHBondContact O-N 3.28Å
507S79.8Confident76.9Confident64 Ų6453.6 Ų53.645%0.44834%0.342SS..  trans-56.9133-176.455.40000112.5C501 S502 D505C501-S507 CarbonylContact C-O 3.56Å; C501-S507 WeakPolarHBondContact CA-O 3.03Å; S502-S507 WeakPolarHBondContact CB-OG 3Å; S502-S507 PolarHBondContact N-O 2.83Å; D505-S507 PolarHBondContact O-N 2.03Å; D505-S507 VanDerWaalsContact O-N 3.07Å; D505-S507 WeakPolarHBondContact OD1-CB 3.38Å; D505-S507 PolarHBondContact OD1-N 2.84Å; D505-S507 PolarHBondContact OD1-OG 3.18Å
508C80.2Confident77.3Confident32 Ų3252.1 Ų52.122%0.21634%0.336CS..EExtended strand (participates in β ladder)trans-89.4120.6-171.5-60.70000112.4C495 G506 D517C495-C508 WeakPolarHBondContact CA-SG 3.46Å; C495-C508 HydrophobicContact CB-CB 3.73Å; C495-C508 WeakPolarHBondContact CB-SG 3.37Å; C495-C508 WeakPolarHBondContact SG-CA 3.22Å; C495-C508 WeakPolarHBondContact SG-CB 3.03Å; C495-C508 CovalentContact SG-SG 2.03Å; C495-C508 PolarHBondContact SG-SG 2.92Å; G506-C508 PolarHBondContact O-N 3.28Å; C508-D517 WeakPolarHBondContact CB-O 3.29Å
509S79.6Confident77.8Confident78 Ų7848.9 Ų48.955%0.54530%0.302SS..EExtended strand (participates in β ladder)trans-93.598.9167178.90000109.2A500A500-S509 PolarHBondContact N-O 3.45Å; A500-S509 VanDerWaalsContact N-O 3.16Å; A500-S509 WeakPolarHBondContact O-CA 3.45Å; A500-S509 WeakPolarHBondContact O-CB 3.5Å; A500-S509 PolarHBondContact O-N 2.86Å
510C83.1Confident78.1Confident14 Ų1454.1 Ų54.110%0.09533%0.325CS..PPolyproline II helixtrans-59.2143.4-174.7-56.50000113.8G516 C519 L530C510-G516 PolarHBondContact SG-O 2.65Å; C510-C519 WeakPolarHBondContact CA-SG 3.45Å; C510-C519 HydrophobicContact CB-CB 3.72Å; C510-C519 WeakPolarHBondContact CB-SG 3.35Å; C510-C519 VanDerWaalsContact SG-CA 3.52Å; C510-C519 WeakPolarHBondContact SG-CB 3.44Å; C510-C519 CovalentContact SG-SG 2.04Å; C510-C519 PolarHBondContact SG-SG 3.43Å; C510-L530 WeakPolarHBondContact O-CD1 3.32Å
511T79Confident78.3Confident39 Ų3955.5 Ų55.524%0.23932%0.322CS..PPolyproline II helixtrans-68.3156.3166.833.70000110.8N497 G498 W514N497-T511 PolarHBondContact O-OG1 3.06Å; G498-T511 WeakPolarHBondContact O-CG2 3.46Å; T511-W514 PolarHBondContact O-N 2.83Å
512P79.6Confident78.1Confident53 Ų5357.9 Ų57.934%0.34434%0.338SS..THydrogen-bonded Turntrans-52141172.3-27.536.4000112.3G529 L530 V547P512-G529 WeakPolarHBondContact CA-O 3.44Å; P512-L530 HydrophobicContact CG-CD1 4.06Å; P512-V547 HydrophobicContact CB-CG1 4.29Å
513G75.9Confident78.4Confident0 Ų057 Ų570%033%0.332CS..THydrogen-bonded Turntrans87.4-3-178.100000116.2P522 C523 G529 P546G513-P522 WeakPolarHBondContact O-CA 3.49Å; G513-C523 WeakPolarHBondContact CA-SG 3.41Å; G513-C523 PolarHBondContact O-N 3.23Å; G513-C523 PolarHBondContact O-SG 2.04Å; G513-G529 PolarHBondContact N-O 3.41Å; G513-P546 WeakPolarHBondContact CA-O 3.42Å
514W82.9Confident78.9Confident64 Ų6458.1 Ų58.124%0.24234%0.339CS..EExtended strand (participates in β ladder)trans-128.5151.3-176.7-57.694.6000113.1N497 T511 C519 L521 P522N497-W514 HydrophobicContact CB-CD2 3.74Å; N497-W514 HydrophobicContact CB-CE3 4.42Å; N497-W514 HydrophobicContact CB-CG 3.78Å; N497-W514 HydrophobicContact CB-CZ2 4.31Å; N497-W514 VanDerWaalsContact CG-CE2 3.47Å; N497-W514 VanDerWaalsContact ND2-CD2 3.3Å; N497-W514 WeakPolarHBondContact ND2-CZ3 3.04Å; T511-W514 PolarHBondContact O-N 2.83Å; W514-C519 HydrophobicContact CB-CB 4.4Å; W514-L521 CarbonylContact C-O 3.49Å; W514-L521 WeakPolarHBondContact CA-O 3.44Å; W514-P522 HydrophobicContact CE3-CB 4.27Å; W514-P522 HydrophobicContact CH2-CB 4.48Å; W514-P522 HydrophobicContact CZ3-CB 3.97Å
515L81.2Confident79.2Confident64 Ų6461.8 Ų61.834%0.33536%0.359SS..EExtended strand (participates in β ladder)trans-146165.3-170.3-166.764.1000110.9C519 E520 L521L515-C519 CarbonylContact O-C 3.52Å; L515-C519 WeakPolarHBondContact O-CA 3.05Å; L515-E520 PolarHBondContact O-N 3.19Å; L515-L521 PolarHBondContact N-O 3.34Å; L515-L521 WeakPolarHBondContact O-CB 3.42Å; L515-L521 PolarHBondContact O-N 2.69Å
516G75.7Confident79Confident28 Ų2858.7 Ų58.729%0.28935%0.349SS..SBendtrans91.5160.2-177.100000112.5C510 T518 C519C510-G516 PolarHBondContact SG-O 2.65Å; G516-T518 PolarHBondContact O-N 3.15Å; G516-T518 VanDerWaalsContact O-N 3.11Å; G516-C519 PolarHBondContact O-N 3.46Å
517D76.4Confident79.4Confident157 Ų15759.1 Ų59.184%0.8435%0.35SS*.THydrogen-bonded Turntrans-65.1-20.9-168.3-53.4-44.8000113.8C508C508-D517 WeakPolarHBondContact CB-O 3.29Å
518T80.8Confident79.7Confident44 Ų4457.8 Ų57.827%0.2734%0.336SS..THydrogen-bonded Turntrans-105.1-0.5173.848.30000113.5A496 G516 E520A496-T518 WeakPolarHBondContact CB-O 3.35Å; A496-T518 PolarHBondContact N-O 2.77Å; G516-T518 PolarHBondContact O-N 3.15Å; G516-T518 VanDerWaalsContact O-N 3.11Å; T518-E520 VanDerWaalsContact C-N 3.31Å; T518-E520 PolarHBondContact O-N 2.82Å; T518-E520 VanDerWaalsContact OG1-CG 3.3Å; T518-E520 WeakPolarHBondContact OG1-CG 3.19Å; T518-E520 PolarHBondContact OG1-OE2 3.39Å
519C80.6Confident79.5Confident0 Ų056.6 Ų56.60%033%0.33CS..SBendtrans62.230.3-176-460000114.8N497 A499 C510 W514 L515 G516N497-C519 PolarHBondContact ND2-O 2.91Å; A499-C519 HydrophobicContact CB-CB 3.85Å; A499-C519 VanDerWaalsContact CB-SG 3.53Å; C510-C519 WeakPolarHBondContact CA-SG 3.45Å; C510-C519 HydrophobicContact CB-CB 3.72Å; C510-C519 WeakPolarHBondContact CB-SG 3.35Å; C510-C519 VanDerWaalsContact SG-CA 3.52Å; C510-C519 WeakPolarHBondContact SG-CB 3.44Å; C510-C519 CovalentContact SG-SG 2.04Å; C510-C519 PolarHBondContact SG-SG 3.43Å; W514-C519 HydrophobicContact CB-CB 4.4Å; L515-C519 CarbonylContact O-C 3.52Å; L515-C519 WeakPolarHBondContact O-CA 3.05Å; G516-C519 PolarHBondContact O-N 3.46Å
520E81.1Confident79.4Confident124 Ų12457.1 Ų57.158%0.57933%0.326SS*.  trans-89.1-18.9-175.667.7-170.8-141.700115L515 T518L515-E520 PolarHBondContact O-N 3.19Å; T518-E520 VanDerWaalsContact C-N 3.31Å; T518-E520 PolarHBondContact O-N 2.82Å; T518-E520 VanDerWaalsContact OG1-CG 3.3Å; T518-E520 WeakPolarHBondContact OG1-CG 3.19Å; T518-E520 PolarHBondContact OG1-OE2 3.39Å
521L79.4Confident79.1Confident94 Ų9461.1 Ų61.149%0.49235%0.346SS..EExtended strand (participates in β ladder)trans-93.7131.5-177.4-58.6174.8000110.7W514 L515W514-L521 CarbonylContact C-O 3.49Å; W514-L521 WeakPolarHBondContact CA-O 3.44Å; L515-L521 PolarHBondContact N-O 3.34Å; L515-L521 WeakPolarHBondContact O-CB 3.42Å; L515-L521 PolarHBondContact O-N 2.69Å
522P75.9Confident79.1Confident78 Ų7859.9 Ų59.951%0.50634%0.339SS..EExtended strand (participates in β ladder)trans-71.9160.2171.731.6-35.1000111.3G513 W514G513-P522 WeakPolarHBondContact O-CA 3.49Å; W514-P522 HydrophobicContact CE3-CB 4.27Å; W514-P522 HydrophobicContact CH2-CB 4.48Å; W514-P522 HydrophobicContact CZ3-CB 3.97Å
523C82.8Confident79.1Confident12 Ų1261.7 Ų61.78%0.08135%0.353CS..PPolyproline II helixtrans-62.2144.9175.6-69.20000113.4G513 T527 C532 P546G513-C523 WeakPolarHBondContact CA-SG 3.41Å; G513-C523 PolarHBondContact O-N 3.23Å; G513-C523 PolarHBondContact O-SG 2.04Å; C523-T527 WeakPolarHBondContact CB-O 3.47Å; C523-C532 WeakPolarHBondContact CA-SG 3.03Å; C523-C532 HydrophobicContact CB-CB 3.67Å; C523-C532 WeakPolarHBondContact CB-SG 3.21Å; C523-C532 WeakPolarHBondContact SG-CA 3.31Å; C523-C532 WeakPolarHBondContact SG-CB 3.36Å; C523-C532 CovalentContact SG-SG 2.03Å; C523-C532 PolarHBondContact SG-SG 2.9Å; C523-P546 HydrophobicContact CB-CB 3.83Å
524P80.9Confident79.2Confident76 Ų7667.2 Ų67.249%0.49438%0.379SS..PPolyproline II helixtrans-60.5149.4172.7-23.533.7000113.5G526 T527P524-G526 PolarHBondContact O-N 3.26Å; P524-T527 WeakPolarHBondContact CD-OG1 3.4Å; P524-T527 PolarHBondContact O-N 3.1Å; P524-T527 PolarHBondContact O-OG1 3.28Å
525D75.5Confident79.1Confident172 Ų17273.6 Ų73.692%0.9240%0.403SS*.THydrogen-bonded Turntrans-50.2127.8-177.6-57.2-52.7000112.9
526G74.3Confident79Confident29 Ų2971.8 Ų71.830%0.29940%0.395SS..THydrogen-bonded Turntrans80.97.8-177.500000115.3P524 R535 C536P524-G526 PolarHBondContact O-N 3.26Å; G526-R535 WeakPolarHBondContact O-CA 3.38Å; G526-C536 PolarHBondContact O-N 3.03Å
527T83.8Confident79.4Confident20 Ų2075.1 Ų75.112%0.12341%0.407CS..EExtended strand (participates in β ladder)trans-123.4149170.661.60000112.4C523 P524 E534 R535C523-T527 WeakPolarHBondContact CB-O 3.47Å; P524-T527 WeakPolarHBondContact CD-OG1 3.4Å; P524-T527 PolarHBondContact O-N 3.1Å; P524-T527 PolarHBondContact O-OG1 3.28Å; T527-E534 CarbonylContact C-O 3.6Å; T527-E534 VanDerWaalsContact CA-O 3.22Å; T527-E534 WeakPolarHBondContact CA-O 3.48Å; T527-E534 WeakPolarHBondContact CB-O 3.21Å; T527-R535 HydrophobicContact CG2-CG 4.49Å
528F84.3Confident79.6Confident35 Ų3569.4 Ų69.415%0.15438%0.379CS..EExtended strand (participates in β ladder)trans-147.7175.5-175.178.7-85.4000113C532 S533 E534 C536 P546 G549F528-C532 CarbonylContact O-C 3.56Å; F528-C532 WeakPolarHBondContact O-CA 3.03Å; F528-S533 PolarHBondContact O-N 3.12Å; F528-E534 HydrophobicContact CD1-CB 3.86Å; F528-E534 HydrophobicContact CD2-CB 4.34Å; F528-E534 HydrophobicContact CE1-CB 3.5Å; F528-E534 HydrophobicContact CE2-CB 4.01Å; F528-E534 HydrophobicContact CG-CB 4.28Å; F528-E534 HydrophobicContact CZ-CB 3.57Å; F528-E534 HydrophobicContact CZ-CG 4.44Å; F528-E534 WeakPolarHBondContact CZ-OE2 3.43Å; F528-E534 PolarHBondContact N-O 3Å; F528-E534 PolarHBondContact O-N 3.49Å; F528-E534 VanDerWaalsContact O-N 3.17Å; F528-C536 VanDerWaalsContact CD1-SG 3.59Å; F528-P546 CarbonylContact C-O 3.52Å; F528-P546 WeakPolarHBondContact CA-O 3.04Å; F528-P546 VanDerWaalsContact CB-O 3.27Å; F528-P546 WeakPolarHBondContact CB-O 3.23Å; F528-G549 VanDerWaalsContact CD2-N 3.27Å
529G76.3Confident79.6Confident8 Ų870.4 Ų70.48%0.08239%0.387CS..SBendtrans84-164.5169.900000113.6P512 G513 N531 C532 P546P512-G529 WeakPolarHBondContact CA-O 3.44Å; G513-G529 PolarHBondContact N-O 3.41Å; G529-N531 PolarHBondContact O-N 3.22Å; G529-C532 PolarHBondContact O-N 2.87Å; G529-P546 PolarHBondContact N-O 2.81Å
530L78.5Confident79.8Confident88 Ų8874 Ų7446%0.46140%0.404SS..G310 helixtrans-67.6126.2-177.6-157.378000110.4C510 P512 C532 S533C510-L530 WeakPolarHBondContact O-CD1 3.32Å; P512-L530 HydrophobicContact CG-CD1 4.06Å; L530-C532 PolarHBondContact O-N 2.86Å; L530-S533 PolarHBondContact O-N 2.04Å; L530-S533 PolarHBondContact O-OG 2.8Å
531N77.1Confident79.7Confident98 Ų9869.3 Ų69.352%0.52439%0.387SS..G310 helixtrans53.925.3-173.1-53.7-73.7000114.4G529 S533G529-N531 PolarHBondContact O-N 3.22Å; N531-S533 PolarHBondContact O-N 3.09Å; N531-S533 VanDerWaalsContact O-N 3.14Å
532C77.6Confident79.7Confident14 Ų1471.3 Ų71.310%0.09540%0.398CS..G310 helixtrans56.130.6179.1-44.10000114C523 F528 G529 L530C523-C532 WeakPolarHBondContact CA-SG 3.03Å; C523-C532 HydrophobicContact CB-CB 3.67Å; C523-C532 WeakPolarHBondContact CB-SG 3.21Å; C523-C532 WeakPolarHBondContact SG-CA 3.31Å; C523-C532 WeakPolarHBondContact SG-CB 3.36Å; C523-C532 CovalentContact SG-SG 2.03Å; C523-C532 PolarHBondContact SG-SG 2.9Å; F528-C532 CarbonylContact O-C 3.56Å; F528-C532 WeakPolarHBondContact O-CA 3.03Å; G529-C532 PolarHBondContact O-N 2.87Å; L530-C532 PolarHBondContact O-N 2.86Å
533S80.5Confident79.8Confident91 Ų9169.2 Ų69.264%0.63639%0.391SS*.  trans-83.1-19.7-169.955.10000114F528 L530 N531F528-S533 PolarHBondContact O-N 3.12Å; L530-S533 PolarHBondContact O-N 2.04Å; L530-S533 PolarHBondContact O-OG 2.8Å; N531-S533 PolarHBondContact O-N 3.09Å; N531-S533 VanDerWaalsContact O-N 3.14Å
534E78.7Confident79.8Confident115 Ų11569.7 Ų69.754%0.53739%0.393SS..EExtended strand (participates in β ladder)trans-95.7155.8177.9-61.1-160.1-154.100111.7T527 F528T527-E534 CarbonylContact C-O 3.6Å; T527-E534 VanDerWaalsContact CA-O 3.22Å; T527-E534 WeakPolarHBondContact CA-O 3.48Å; T527-E534 WeakPolarHBondContact CB-O 3.21Å; F528-E534 HydrophobicContact CD1-CB 3.86Å; F528-E534 HydrophobicContact CD2-CB 4.34Å; F528-E534 HydrophobicContact CE1-CB 3.5Å; F528-E534 HydrophobicContact CE2-CB 4.01Å; F528-E534 HydrophobicContact CG-CB 4.28Å; F528-E534 HydrophobicContact CZ-CB 3.57Å; F528-E534 HydrophobicContact CZ-CG 4.44Å; F528-E534 WeakPolarHBondContact CZ-OE2 3.43Å; F528-E534 PolarHBondContact N-O 3Å; F528-E534 PolarHBondContact O-N 3.49Å; F528-E534 VanDerWaalsContact O-N 3.17Å
535R80.6Confident79.8Confident198 Ų19869 Ų6975%0.74739%0.386SS*.EExtended strand (participates in β ladder)trans-115.8132.9-175.3-65.2-175.4178.6-76.5-5.5110.3G526 T527 D537G526-R535 WeakPolarHBondContact O-CA 3.38Å; T527-R535 HydrophobicContact CG2-CG 4.49Å; R535-D537 PolarHBondContact O-N 3.12Å
536C79.1Confident79.7Confident26 Ų2662.8 Ų62.818%0.17636%0.355CS..  trans-70.5123.3-178.4-59.90000111.3G526 F528 C538 C544G526-C536 PolarHBondContact O-N 3.03Å; F528-C536 VanDerWaalsContact CD1-SG 3.59Å; C536-C538 PolarHBondContact O-N 3.05Å; C536-C544 HydrophobicContact CB-CB 3.56Å; C536-C544 WeakPolarHBondContact CB-SG 3.37Å; C536-C544 WeakPolarHBondContact SG-CB 3.3Å; C536-C544 CovalentContact SG-SG 2.02Å; C536-C544 PolarHBondContact SG-SG 2.83Å
537D82.8Confident79.9Confident98 Ų9864.3 Ų64.352%0.52436%0.358SS..  trans-99.161.2-175.4-172.49.4000111.5R535 R561R535-D537 PolarHBondContact O-N 3.12Å; D537-R561 VanDerWaalsContact CG-CZ 3.49Å; D537-R561 VanDerWaalsContact CG-NE 3.32Å; D537-R561 WeakPolarHBondContact O-CB 3Å; D537-R561 VanDerWaalsContact O-CG 3.28Å; D537-R561 WeakPolarHBondContact O-CG 2.95Å; D537-R561 PolarHBondContact O-NE 3.46Å; D537-R561 IonicContact OD1-CZ 3.64Å; D537-R561 IonicContact OD1-NE 3.14Å; D537-R561 IonicContact OD1-NH2 3.85Å; D537-R561 PolarHBondContact OD1-NH2 2.81Å; D537-R561 IonicContact OD2-CZ 2.74Å; D537-R561 IonicContact OD2-NE 3.61Å; D537-R561 PolarHBondContact OD2-NE 3.16Å; D537-R561 VanDerWaalsContact OD2-NE 3.13Å; D537-R561 IonicContact OD2-NH2 3.54Å; D537-R561 PolarHBondContact OD2-NH2 3.09Å
538C81.6Confident79.7Confident38 Ų3867.5 Ų67.526%0.25738%0.378SS..  trans-102.1138.8-171.2-51.20000112.6C536 A541 C551C536-C538 PolarHBondContact O-N 3.05Å; C538-A541 HydrophobicContact CB-CB 3.63Å; C538-C551 WeakPolarHBondContact CA-SG 3.47Å; C538-C551 HydrophobicContact CB-CB 3.73Å; C538-C551 WeakPolarHBondContact CB-SG 3.36Å; C538-C551 VanDerWaalsContact SG-CA 3.59Å; C538-C551 WeakPolarHBondContact SG-CB 2.97Å; C538-C551 CovalentContact SG-SG 2.03Å; C538-C551 PolarHBondContact SG-SG 3Å
539S80.6Confident79.3Confident64 Ų6466.4 Ų66.445%0.44838%0.376SS..SBendtrans-92.9-63.7179.3-55.20000112.6R561S539-R561 PolarHBondContact N-O 3.09Å
540H84.1Confident79.6Confident75 Ų7570.2 Ų70.235%0.34739%0.392SS..SBendtrans-117.866.8-176.7-50.6105.4000110.5L554 W557 C562H540-L554 WeakPolarHBondContact O-CB 3.34Å; H540-L554 PolarHBondContact O-N 2.62Å; H540-W557 HydrophobicContact CB-CB 4.21Å; H540-W557 HydrophobicContact CB-CD2 3.8Å; H540-W557 HydrophobicContact CB-CE3 4.43Å; H540-W557 HydrophobicContact CB-CG 3.65Å; H540-W557 AromaticContact CE1-CE3 3.98Å; H540-W557 AromaticContact CE1-CH2 3.46Å; H540-W557 VanDerWaalsContact CE1-CH2 3.46Å; H540-W557 WeakPolarHBondContact CE1-CH2 3.43Å; H540-W557 AromaticContact CE1-CZ2 3.73Å; H540-W557 AromaticContact CE1-CZ3 3.59Å; H540-W557 AromaticContact CG-CD2 3.73Å; H540-W557 AromaticContact CG-CE2 3.73Å; H540-W557 AromaticContact ND1-CD2 3.45Å; H540-W557 AromaticContact ND1-CE2 3.65Å; H540-W557 AromaticContact ND1-CE3 3.32Å; H540-W557 VanDerWaalsContact ND1-CE3 3.32Å; H540-W557 AromaticContact ND1-CH2 3.65Å; H540-W557 AromaticContact ND1-CZ2 3.76Å; H540-W557 AromaticContact ND1-CZ3 3.42Å; H540-W557 WeakPolarHBondContact ND1-CZ3 3.05Å; H540-C562 HydrophobicContact CB-CB 4.32Å; H540-C562 PolarHBondContact N-O 3.27Å; H540-C562 PolarHBondContact ND1-O 2.95Å; H540-C562 VanDerWaalsContact O-CB 3.31Å; H540-C562 WeakPolarHBondContact O-CB 2.96Å
541A79.7Confident79.9Confident26 Ų2666.1 Ų66.122%0.21537%0.37CS..EExtended strand (participates in β ladder)trans-134147.9-172.400000112.7C538 G543 C551 C552 C562C538-A541 HydrophobicContact CB-CB 3.63Å; A541-G543 VanDerWaalsContact C-N 3.27Å; A541-G543 WeakPolarHBondContact CB-O 3.08Å; A541-G543 PolarHBondContact O-N 3.05Å; A541-C551 HydrophobicContact CB-CB 4.05Å; A541-C552 CarbonylContact C-O 3.48Å; A541-C552 VanDerWaalsContact CA-O 3.25Å; A541-C552 WeakPolarHBondContact CA-O 3.32Å; A541-C552 WeakPolarHBondContact CB-O 3.46Å; A541-C562 HydrophobicContact CB-CB 4.3Å
542D79.1Confident80.1Confident137 Ų13764.1 Ų64.173%0.73336%0.363SS*.EExtended strand (participates in β ladder)trans-89.868167.2-160.719.6000108.8C552 L554D542-C552 PolarHBondContact N-O 2.82Å; D542-C552 WeakPolarHBondContact O-CB 3.22Å; D542-L554 HydrophobicContact CB-CD2 3.98Å
543G78.9Confident80.5Confident34 Ų3463.6 Ų63.635%0.35136%0.36SS..EExtended strand (participates in β ladder)trans74-150.3-174.200000114.6A541 C552A541-G543 VanDerWaalsContact C-N 3.27Å; A541-G543 WeakPolarHBondContact CB-O 3.08Å; A541-G543 PolarHBondContact O-N 3.05Å; G543-C552 PolarHBondContact O-N 3.03Å
544C82.3Confident80.6Confident21 Ų2163.3 Ų63.314%0.14235%0.351CS..EExtended strand (participates in β ladder)trans-155.9158.6-170.953.50000111.6C536 H550C536-C544 HydrophobicContact CB-CB 3.56Å; C536-C544 WeakPolarHBondContact CB-SG 3.37Å; C536-C544 WeakPolarHBondContact SG-CB 3.3Å; C536-C544 CovalentContact SG-SG 2.02Å; C536-C544 PolarHBondContact SG-SG 2.83Å; C544-H550 CarbonylContact C-O 3.47Å; C544-H550 VanDerWaalsContact CA-O 3.3Å; C544-H550 WeakPolarHBondContact CA-O 3.23Å
545D80.3Confident80.7Confident62 Ų6259.9 Ų59.933%0.33234%0.343SS..  trans-65122.7169.4177.8-78.9000110.6V547 T548 G549 H550D545-V547 VanDerWaalsContact C-N 3.31Å; D545-V547 PolarHBondContact O-N 2.8Å; D545-V547 WeakPolarHBondContact OD1-CA 2.99Å; D545-V547 WeakPolarHBondContact OD1-CB 3.44Å; D545-V547 PolarHBondContact OD1-N 3.38Å; D545-T548 WeakPolarHBondContact CB-OG1 3.44Å; D545-T548 WeakPolarHBondContact OD1-CB 3.14Å; D545-T548 PolarHBondContact OD1-N 3.1Å; D545-T548 PolarHBondContact OD1-OG1 3.33Å; D545-G549 VanDerWaalsContact O-CA 3.27Å; D545-G549 WeakPolarHBondContact O-CA 3.44Å; D545-G549 PolarHBondContact O-N 2.04Å; D545-H550 HydrophobicContact CB-CB 4.38Å; D545-H550 PolarHBondContact N-O 2.04Å
546P74.5Confident80.7Confident41 Ų4150.6 Ų50.627%0.26631%0.308SS..THydrogen-bonded Turntrans-71.8-22.2-174.127.2-34.5000113.4G513 C523 F528 G529G513-P546 WeakPolarHBondContact CA-O 3.42Å; C523-P546 HydrophobicContact CB-CB 3.83Å; F528-P546 CarbonylContact C-O 3.52Å; F528-P546 WeakPolarHBondContact CA-O 3.04Å; F528-P546 VanDerWaalsContact CB-O 3.27Å; F528-P546 WeakPolarHBondContact CB-O 3.23Å; G529-P546 PolarHBondContact N-O 2.81Å
547V78.1Confident81Confident61 Ų6152.3 Ų52.337%0.3731%0.311SS..THydrogen-bonded Turntrans-79.5-39.9-179-179.60000110.7P512 D545P512-V547 HydrophobicContact CB-CG1 4.29Å; D545-V547 VanDerWaalsContact C-N 3.31Å; D545-V547 PolarHBondContact O-N 2.8Å; D545-V547 WeakPolarHBondContact OD1-CA 2.99Å; D545-V547 WeakPolarHBondContact OD1-CB 3.44Å; D545-V547 PolarHBondContact OD1-N 3.38Å
548T80.1Confident80.9Confident88 Ų8849.3 Ų49.354%0.5430%0.296SS..THydrogen-bonded Turntrans-118.2-14.7-166.463.10000114.9D545 H550D545-T548 WeakPolarHBondContact CB-OG1 3.44Å; D545-T548 WeakPolarHBondContact OD1-CB 3.14Å; D545-T548 PolarHBondContact OD1-N 3.1Å; D545-T548 PolarHBondContact OD1-OG1 3.33Å; T548-H550 PolarHBondContact O-N 3.1Å; T548-H550 PolarHBondContact OG1-N 2.01Å
549G75.9Confident80.7Confident12 Ų1248.7 Ų48.712%0.12430%0.297CS..  trans75.55.4-176.200000114.6F528 D545 C551F528-G549 VanDerWaalsContact CD2-N 3.27Å; D545-G549 VanDerWaalsContact O-CA 3.27Å; D545-G549 WeakPolarHBondContact O-CA 3.44Å; D545-G549 PolarHBondContact O-N 2.04Å; G549-C551 PolarHBondContact O-N 3.28Å
550H82.4Confident80.5Confident87 Ų8751.7 Ų51.740%0.40331%0.306SS..  trans-69.5126.2-177.6-169.357.7000111.1C544 D545 T548C544-H550 CarbonylContact C-O 3.47Å; C544-H550 VanDerWaalsContact CA-O 3.3Å; C544-H550 WeakPolarHBondContact CA-O 3.23Å; D545-H550 HydrophobicContact CB-CB 4.38Å; D545-H550 PolarHBondContact N-O 2.04Å; T548-H550 PolarHBondContact O-N 3.1Å; T548-H550 PolarHBondContact OG1-N 2.01Å
551C84.7Confident80.4Confident2 Ų252.6 Ų52.61%0.01431%0.307CS..EExtended strand (participates in β ladder)trans-71.2137.8-173.2-610000113.1C538 A541 G549 C553 I560 C562C538-C551 WeakPolarHBondContact CA-SG 3.47Å; C538-C551 HydrophobicContact CB-CB 3.73Å; C538-C551 WeakPolarHBondContact CB-SG 3.36Å; C538-C551 VanDerWaalsContact SG-CA 3.59Å; C538-C551 WeakPolarHBondContact SG-CB 2.97Å; C538-C551 CovalentContact SG-SG 2.03Å; C538-C551 PolarHBondContact SG-SG 3Å; A541-C551 HydrophobicContact CB-CB 4.05Å; G549-C551 PolarHBondContact O-N 3.28Å; C551-C553 PolarHBondContact O-N 3.49Å; C551-I560 PolarHBondContact SG-O 3.03Å; C551-C562 WeakPolarHBondContact CB-SG 3.27Å
552C80.8Confident80.6Confident56 Ų5651.4 Ų51.438%0.37830%0.296SS..EExtended strand (participates in β ladder)trans-88.683.1179.1-65.60000110.3A541 D542 G543 L554A541-C552 CarbonylContact C-O 3.48Å; A541-C552 VanDerWaalsContact CA-O 3.25Å; A541-C552 WeakPolarHBondContact CA-O 3.32Å; A541-C552 WeakPolarHBondContact CB-O 3.46Å; D542-C552 PolarHBondContact N-O 2.82Å; D542-C552 WeakPolarHBondContact O-CB 3.22Å; G543-C552 PolarHBondContact O-N 3.03Å; C552-L554 PolarHBondContact O-N 2.93Å
553C86.2Confident80.9Confident3 Ų349.1 Ų49.12%0.0228%0.284CS..EExtended strand (participates in β ladder)trans-65.6135.1-167.5-52.30000114.3C551 W557 C562 P573 N574C551-C553 PolarHBondContact O-N 3.49Å; C553-W557 HydrophobicContact CB-CB 4.13Å; C553-W557 VanDerWaalsContact CB-O 3.22Å; C553-W557 WeakPolarHBondContact CB-O 3.42Å; C553-C562 WeakPolarHBondContact CA-SG 3.26Å; C553-C562 HydrophobicContact CB-CB 3.66Å; C553-C562 WeakPolarHBondContact CB-SG 3.37Å; C553-C562 PolarHBondContact N-SG 3.48Å; C553-C562 WeakPolarHBondContact SG-CA 3.28Å; C553-C562 WeakPolarHBondContact SG-CB 3.18Å; C553-C562 CovalentContact SG-SG 2.02Å; C553-C562 PolarHBondContact SG-SG 2.87Å; C553-P573 WeakPolarHBondContact O-CA 3Å; C553-P573 VanDerWaalsContact O-CB 3.26Å; C553-P573 WeakPolarHBondContact O-CB 2.98Å; C553-N574 WeakPolarHBondContact CB-OD1 3.33Å; C553-N574 PolarHBondContact N-OD1 2.91Å; C553-N574 PolarHBondContact O-N 3.41Å; C553-N574 PolarHBondContact SG-OD1 3.09Å
554L82.9Confident81Confident85 Ų8549.9 Ų49.945%0.44528%0.284SS..PPolyproline II helixtrans-61.6162.2171.2-65.6171.2000110.9H540 D542 C552 G556 W557H540-L554 WeakPolarHBondContact O-CB 3.34Å; H540-L554 PolarHBondContact O-N 2.62Å; D542-L554 HydrophobicContact CB-CD2 3.98Å; C552-L554 PolarHBondContact O-N 2.93Å; L554-G556 PolarHBondContact O-N 3.37Å; L554-W557 PolarHBondContact O-N 3Å; L554-W557 VanDerWaalsContact O-N 3.07Å
555A81.1Confident81Confident44 Ų4453 Ų5336%0.36430%0.303SS..THydrogen-bonded Turntrans-57.8134.9-179.700000111.9E590A555-E590 WeakPolarHBondContact CB-O 3.25Å
556G80.1Confident81.2Confident2 Ų250.8 Ų50.82%0.02129%0.292CS..THydrogen-bonded Turntrans91.2-10.4-173.900000115.2L554 T565 C566 G572 P589L554-G556 PolarHBondContact O-N 3.37Å; G556-T565 CarbonylContact O-C 3.53Å; G556-T565 WeakPolarHBondContact O-CA 3.46Å; G556-C566 VanDerWaalsContact CA-SG 3.59Å; G556-C566 PolarHBondContact O-N 3.28Å; G556-C566 PolarHBondContact O-SG 3.38Å; G556-G572 PolarHBondContact N-O 3.34Å; G556-P589 VanDerWaalsContact CA-O 3.24Å; G556-P589 WeakPolarHBondContact CA-O 3.48Å; G556-P589 PolarHBondContact N-O 2.03Å
557W84.1Confident81.5Confident62 Ų6252.2 Ų52.224%0.23530%0.301CS..EExtended strand (participates in β ladder)trans-120.3150.5-174.8-60.188000113.3H540 C553 L554 C562 S564 T565 N574H540-W557 HydrophobicContact CB-CB 4.21Å; H540-W557 HydrophobicContact CB-CD2 3.8Å; H540-W557 HydrophobicContact CB-CE3 4.43Å; H540-W557 HydrophobicContact CB-CG 3.65Å; H540-W557 AromaticContact CE1-CE3 3.98Å; H540-W557 AromaticContact CE1-CH2 3.46Å; H540-W557 VanDerWaalsContact CE1-CH2 3.46Å; H540-W557 WeakPolarHBondContact CE1-CH2 3.43Å; H540-W557 AromaticContact CE1-CZ2 3.73Å; H540-W557 AromaticContact CE1-CZ3 3.59Å; H540-W557 AromaticContact CG-CD2 3.73Å; H540-W557 AromaticContact CG-CE2 3.73Å; H540-W557 AromaticContact ND1-CD2 3.45Å; H540-W557 AromaticContact ND1-CE2 3.65Å; H540-W557 AromaticContact ND1-CE3 3.32Å; H540-W557 VanDerWaalsContact ND1-CE3 3.32Å; H540-W557 AromaticContact ND1-CH2 3.65Å; H540-W557 AromaticContact ND1-CZ2 3.76Å; H540-W557 AromaticContact ND1-CZ3 3.42Å; H540-W557 WeakPolarHBondContact ND1-CZ3 3.05Å; C553-W557 HydrophobicContact CB-CB 4.13Å; C553-W557 VanDerWaalsContact CB-O 3.22Å; C553-W557 WeakPolarHBondContact CB-O 3.42Å; L554-W557 PolarHBondContact O-N 3Å; L554-W557 VanDerWaalsContact O-N 3.07Å; W557-C562 HydrophobicContact CB-CB 4.36Å; W557-S564 CarbonylContact C-O 3.6Å; W557-S564 WeakPolarHBondContact CA-O 3.47Å; W557-T565 HydrophobicContact CE3-CG2 4.19Å; W557-T565 HydrophobicContact CH2-CG2 3.87Å; W557-T565 HydrophobicContact CZ2-CG2 4.32Å; W557-T565 HydrophobicContact CZ3-CG2 3.79Å; W557-N574 WeakPolarHBondContact O-CA 3.24Å; W557-N574 PolarHBondContact O-N 2.02Å
558T82.5Confident81.5Confident35 Ų3555.5 Ų55.522%0.21533%0.327CS..EExtended strand (participates in β ladder)trans-157.9-174.4178.3-167.60000110.3S564 N574 C575T558-S564 PolarHBondContact N-O 3.4Å; T558-S564 PolarHBondContact O-N 3.25Å; T558-S564 PolarHBondContact O-OG 3.07Å; T558-N574 PolarHBondContact OG1-O 3.02Å; T558-C575 VanDerWaalsContact CB-SG 3.51Å; T558-C575 HydrophobicContact CG2-CB 4.32Å; T558-C575 VanDerWaalsContact CG2-SG 3.55Å
559G76.7Confident81.4Confident26 Ų2653.1 Ų53.127%0.26832%0.319SS..SBendtrans84.8159.1-170.100000111.7R561 C562G559-R561 PolarHBondContact O-N 3.09Å; G559-C562 PolarHBondContact O-N 3.1Å
560I75.8Confident81.8Confident126 Ų12658.1 Ų58.165%0.64634%0.335SS*.THydrogen-bonded Turntrans-61-16.8-167.555.2166.9000115.2C551C551-I560 PolarHBondContact SG-O 3.03Å
561R83Confident82Confident95 Ų9557.6 Ų57.636%0.35833%0.329SS..THydrogen-bonded Turntrans-121.38.6177.1-66.5179.463.3-151.710.3113.7D537 S539 G559 D563D537-R561 VanDerWaalsContact CG-CZ 3.49Å; D537-R561 VanDerWaalsContact CG-NE 3.32Å; D537-R561 WeakPolarHBondContact O-CB 3Å; D537-R561 VanDerWaalsContact O-CG 3.28Å; D537-R561 WeakPolarHBondContact O-CG 2.95Å; D537-R561 PolarHBondContact O-NE 3.46Å; D537-R561 IonicContact OD1-CZ 3.64Å; D537-R561 IonicContact OD1-NE 3.14Å; D537-R561 IonicContact OD1-NH2 3.85Å; D537-R561 PolarHBondContact OD1-NH2 2.81Å; D537-R561 IonicContact OD2-CZ 2.74Å; D537-R561 IonicContact OD2-NE 3.61Å; D537-R561 PolarHBondContact OD2-NE 3.16Å; D537-R561 VanDerWaalsContact OD2-NE 3.13Å; D537-R561 IonicContact OD2-NH2 3.54Å; D537-R561 PolarHBondContact OD2-NH2 3.09Å; S539-R561 PolarHBondContact N-O 3.09Å; G559-R561 PolarHBondContact O-N 3.09Å; R561-D563 HydrophobicContact CB-CB 4.35Å; R561-D563 PolarHBondContact O-N 3.42Å
562C83.2Confident81.9Confident0 Ų057.6 Ų57.60%033%0.329CS..SBendtrans56.138.6-173.6-46.50000113H540 A541 C551 C553 W557 G559H540-C562 HydrophobicContact CB-CB 4.32Å; H540-C562 PolarHBondContact N-O 3.27Å; H540-C562 PolarHBondContact ND1-O 2.95Å; H540-C562 VanDerWaalsContact O-CB 3.31Å; H540-C562 WeakPolarHBondContact O-CB 2.96Å; A541-C562 HydrophobicContact CB-CB 4.3Å; C551-C562 WeakPolarHBondContact CB-SG 3.27Å; C553-C562 WeakPolarHBondContact CA-SG 3.26Å; C553-C562 HydrophobicContact CB-CB 3.66Å; C553-C562 WeakPolarHBondContact CB-SG 3.37Å; C553-C562 PolarHBondContact N-SG 3.48Å; C553-C562 WeakPolarHBondContact SG-CA 3.28Å; C553-C562 WeakPolarHBondContact SG-CB 3.18Å; C553-C562 CovalentContact SG-SG 2.02Å; C553-C562 PolarHBondContact SG-SG 2.87Å; W557-C562 HydrophobicContact CB-CB 4.36Å; G559-C562 PolarHBondContact O-N 3.1Å
563D85.6Confident81.9Confident89 Ų8958.3 Ų58.348%0.47633%0.333SS..  trans-100.8-10.9-17757.1-35.7000112.8R561R561-D563 HydrophobicContact CB-CB 4.35Å; R561-D563 PolarHBondContact O-N 3.42Å
564S81.1Confident81.7Confident50 Ų5061.2 Ų61.235%0.3535%0.349SS..EExtended strand (participates in β ladder)trans-112.5140.8176.768.90000112.4W557 T558W557-S564 CarbonylContact C-O 3.6Å; W557-S564 WeakPolarHBondContact CA-O 3.47Å; T558-S564 PolarHBondContact N-O 3.4Å; T558-S564 PolarHBondContact O-N 3.25Å; T558-S564 PolarHBondContact O-OG 3.07Å
565T82.4Confident81.7Confident88 Ų8857.5 Ų57.554%0.5433%0.33SS..EExtended strand (participates in β ladder)trans-78158.5174.653.90000111.4G556 W557G556-T565 CarbonylContact O-C 3.53Å; G556-T565 WeakPolarHBondContact O-CA 3.46Å; W557-T565 HydrophobicContact CE3-CG2 4.19Å; W557-T565 HydrophobicContact CH2-CG2 3.87Å; W557-T565 HydrophobicContact CZ2-CG2 4.32Å; W557-T565 HydrophobicContact CZ3-CG2 3.79Å
566C84.4Confident81.7Confident14 Ų1459.3 Ų59.310%0.09534%0.34CS..PPolyproline II helixtrans-55.8138.4-178.8-64.50000114.4G556 R570 C575 P589G556-C566 VanDerWaalsContact CA-SG 3.59Å; G556-C566 PolarHBondContact O-N 3.28Å; G556-C566 PolarHBondContact O-SG 3.38Å; C566-R570 VanDerWaalsContact CB-O 3.28Å; C566-R570 WeakPolarHBondContact CB-O 3.28Å; C566-C575 WeakPolarHBondContact CA-SG 3.45Å; C566-C575 HydrophobicContact CB-CB 3.74Å; C566-C575 WeakPolarHBondContact CB-SG 3.05Å; C566-C575 WeakPolarHBondContact SG-CB 3.32Å; C566-C575 CovalentContact SG-SG 2.02Å; C566-C575 PolarHBondContact SG-SG 3.36Å; C566-P589 HydrophobicContact CB-CB 3.94Å
567P81Confident81.8Confident72 Ų7262 Ų6247%0.46836%0.356SS..PPolyproline II helixtrans-69.5145.6169.630.9-34.9000110.5G569 R570P567-G569 PolarHBondContact O-N 2.91Å; P567-R570 HydrophobicContact CG-CB 4.5Å; P567-R570 PolarHBondContact O-N 3.45Å; P567-R570 VanDerWaalsContact O-N 3.09Å
568S77.7Confident81.8Confident130 Ų13062.3 Ų62.391%0.90937%0.367SS*.THydrogen-bonded Turntrans-49.3129.5-175.8-47.90000113.1
569G77.1Confident81.9Confident37 Ų3762 Ų6238%0.38137%0.367SS..THydrogen-bonded Turntrans89.18-176.600000114.7P567 C579P567-G569 PolarHBondContact O-N 2.91Å; G569-C579 PolarHBondContact O-N 3.39Å; G569-C579 PolarHBondContact O-SG 2.78Å
570R85.2Confident82.2Confident117 Ų11764.9 Ų64.944%0.44238%0.383SS..EExtended strand (participates in β ladder)trans-131.6150.7171.3-55.4-168.1-176.7-68.6-8.2111.9C566 P567 C575 V577 S578 C579C566-R570 VanDerWaalsContact CB-O 3.28Å; C566-R570 WeakPolarHBondContact CB-O 3.28Å; P567-R570 HydrophobicContact CG-CB 4.5Å; P567-R570 PolarHBondContact O-N 3.45Å; P567-R570 VanDerWaalsContact O-N 3.09Å; R570-C575 HydrophobicContact CB-CB 4.01Å; R570-C575 WeakPolarHBondContact CB-O 3.35Å; R570-V577 CarbonylContact C-O 3.44Å; R570-V577 VanDerWaalsContact CA-O 3.28Å; R570-V577 WeakPolarHBondContact CA-O 3.26Å; R570-S578 PolarHBondContact NH1-OG 2.77Å; R570-C579 PolarHBondContact N-SG 3.43Å; R570-C579 VanDerWaalsContact N-SG 3.43Å
571W86.9Confident82.6Confident76 Ų7660.1 Ų60.129%0.28836%0.36SS..EExtended strand (participates in β ladder)trans-151.3175.5-177.974.2-75.6000112C575 V577 P589 D591 G592W571-C575 CarbonylContact O-C 3.58Å; W571-C575 WeakPolarHBondContact O-CA 3.33Å; W571-V577 HydrophobicContact CD2-CB 4.27Å; W571-V577 HydrophobicContact CG-CB 4.27Å; W571-V577 HydrophobicContact CZ2-CG1 4Å; W571-V577 PolarHBondContact N-O 2.9Å; W571-V577 VanDerWaalsContact NE1-CG1 3.26Å; W571-V577 WeakPolarHBondContact O-CB 3.49Å; W571-V577 PolarHBondContact O-N 3.41Å; W571-V577 VanDerWaalsContact O-N 3.14Å; W571-P589 WeakPolarHBondContact CA-O 3.28Å; W571-P589 WeakPolarHBondContact CB-O 3.43Å; W571-D591 VanDerWaalsContact CZ3-C 3.45Å; W571-D591 WeakPolarHBondContact CZ3-O 3Å; W571-G592 VanDerWaalsContact CE3-N 3.26Å
572G81.8Confident82.5Confident2 Ų260.3 Ų60.32%0.02137%0.365CS..SBendtrans78.3-173.2178.300000113.6G556 C575 P589G556-G572 PolarHBondContact N-O 3.34Å; G572-C575 WeakPolarHBondContact O-CA 3.4Å; G572-C575 PolarHBondContact O-N 3.02Å; G572-P589 PolarHBondContact N-O 2.82Å; G572-P589 VanDerWaalsContact N-O 3.1Å
573P82Confident82.2Confident71 Ų7164.1 Ų64.146%0.46139%0.385SS..G310 helixtrans-65.6137.6-175.226.8-34.6000111.5C553 C575 S576C553-P573 WeakPolarHBondContact O-CA 3Å; C553-P573 VanDerWaalsContact O-CB 3.26Å; C553-P573 WeakPolarHBondContact O-CB 2.98Å; P573-C575 PolarHBondContact O-N 3.43Å; P573-S576 WeakPolarHBondContact O-CB 3.35Å; P573-S576 PolarHBondContact O-N 3.47Å; P573-S576 VanDerWaalsContact O-N 3.12Å; P573-S576 PolarHBondContact O-OG 3.14Å
574N81.2Confident81.6Confident64 Ų6463.3 Ų63.334%0.34240%0.398SS..G310 helixtrans52.112.1-168.5-74.7-28000114.7C553 W557 T558 S576C553-N574 WeakPolarHBondContact CB-OD1 3.33Å; C553-N574 PolarHBondContact N-OD1 2.91Å; C553-N574 PolarHBondContact O-N 3.41Å; C553-N574 PolarHBondContact SG-OD1 3.09Å; W557-N574 WeakPolarHBondContact O-CA 3.24Å; W557-N574 PolarHBondContact O-N 2.02Å; T558-N574 PolarHBondContact OG1-O 3.02Å; N574-S576 PolarHBondContact O-N 2.91Å
575C82.1Confident81.4Confident7 Ų761.6 Ų61.65%0.04739%0.389CS..G310 helixtrans56.235.3-171.4-46.50000113.2T558 C566 R570 W571 G572 P573T558-C575 VanDerWaalsContact CB-SG 3.51Å; T558-C575 HydrophobicContact CG2-CB 4.32Å; T558-C575 VanDerWaalsContact CG2-SG 3.55Å; C566-C575 WeakPolarHBondContact CA-SG 3.45Å; C566-C575 HydrophobicContact CB-CB 3.74Å; C566-C575 WeakPolarHBondContact CB-SG 3.05Å; C566-C575 WeakPolarHBondContact SG-CB 3.32Å; C566-C575 CovalentContact SG-SG 2.02Å; C566-C575 PolarHBondContact SG-SG 3.36Å; R570-C575 HydrophobicContact CB-CB 4.01Å; R570-C575 WeakPolarHBondContact CB-O 3.35Å; W571-C575 CarbonylContact O-C 3.58Å; W571-C575 WeakPolarHBondContact O-CA 3.33Å; G572-C575 WeakPolarHBondContact O-CA 3.4Å; G572-C575 PolarHBondContact O-N 3.02Å; P573-C575 PolarHBondContact O-N 3.43Å
576S83.1Confident81.4Confident82 Ų8260.6 Ų60.657%0.57339%0.385SS*.  trans-72.2-25.9-177.153.90000113.8P573 N574P573-S576 WeakPolarHBondContact O-CB 3.35Å; P573-S576 PolarHBondContact O-N 3.47Å; P573-S576 VanDerWaalsContact O-N 3.12Å; P573-S576 PolarHBondContact O-OG 3.14Å; N574-S576 PolarHBondContact O-N 2.91Å
577V81.7Confident81.4Confident60 Ų6060.8 Ų60.836%0.36439%0.386SS..EExtended strand (participates in β ladder)trans-88.5130.6-178-163.90000109.8R570 W571R570-V577 CarbonylContact C-O 3.44Å; R570-V577 VanDerWaalsContact CA-O 3.28Å; R570-V577 WeakPolarHBondContact CA-O 3.26Å; W571-V577 HydrophobicContact CD2-CB 4.27Å; W571-V577 HydrophobicContact CG-CB 4.27Å; W571-V577 HydrophobicContact CZ2-CG1 4Å; W571-V577 PolarHBondContact N-O 2.9Å; W571-V577 VanDerWaalsContact NE1-CG1 3.26Å; W571-V577 WeakPolarHBondContact O-CB 3.49Å; W571-V577 PolarHBondContact O-N 3.41Å; W571-V577 VanDerWaalsContact O-N 3.14Å
578S83.8Confident81.5Confident67 Ų6759 Ų5947%0.46938%0.375SS..EExtended strand (participates in β ladder)trans-84.7139.1173.7-56.70000110.1R570R570-S578 PolarHBondContact NH1-OG 2.77Å
579C83.8Confident81.5Confident30 Ų3055 Ų5520%0.20335%0.346CS..PPolyproline II helixtrans-75.4139.5-175.6-61.10000112.6G569 R570 C587G569-C579 PolarHBondContact O-N 3.39Å; G569-C579 PolarHBondContact O-SG 2.78Å; R570-C579 PolarHBondContact N-SG 3.43Å; R570-C579 VanDerWaalsContact N-SG 3.43Å; C579-C587 HydrophobicContact CB-CB 3.55Å; C579-C587 WeakPolarHBondContact CB-SG 3.41Å; C579-C587 WeakPolarHBondContact SG-CB 3.23Å; C579-C587 CovalentContact SG-SG 2.01Å; C579-C587 PolarHBondContact SG-SG 2.77Å
580S83.7Confident81.4Confident86 Ų8659.6 Ų59.660%0.60136%0.358SS*.  trans-102.123.7-177.7-47.60000113.3E582S580-E582 PolarHBondContact O-N 2.99Å
581C83.9Confident81.3Confident25 Ų2558.6 Ų58.617%0.16936%0.361CS..  trans-75.5122.4179.7-51.60000110.5G585 C594C581-G585 VanDerWaalsContact CB-O 3.32Å; C581-G585 WeakPolarHBondContact CB-O 3.42Å; C581-C594 WeakPolarHBondContact CA-SG 3.42Å; C581-C594 HydrophobicContact CB-CB 3.8Å; C581-C594 WeakPolarHBondContact CB-SG 3.47Å; C581-C594 VanDerWaalsContact SG-CA 3.58Å; C581-C594 WeakPolarHBondContact SG-CB 3.39Å; C581-C594 CovalentContact SG-SG 2.04Å; C581-C594 PolarHBondContact SG-SG 3.36Å
582E80.8Confident80.8Confident99 Ų9955.6 Ų55.646%0.46335%0.354SS..  trans-83.4172.3178.6-63.1-179.9-167.500112S580 G584 G585 L604 C605 Q606S580-E582 PolarHBondContact O-N 2.99Å; E582-G584 PolarHBondContact O-N 2.89Å; E582-G585 PolarHBondContact O-N 3.2Å; E582-L604 WeakPolarHBondContact CB-O 3.49Å; E582-L604 PolarHBondContact N-O 3.16Å; E582-C605 WeakPolarHBondContact O-CB 3.15Å; E582-Q606 WeakPolarHBondContact OE2-CA 3.29Å; E582-Q606 WeakPolarHBondContact OE2-CB 3.44Å
583N77.4Confident80.9Confident80 Ų8058.3 Ų58.343%0.42837%0.373SS..THydrogen-bonded Turntrans54.528.9168.9-56.7-57.9000115.5F600 C605N583-F600 HydrophobicContact CB-CB 4.47Å; N583-F600 HydrophobicContact CB-CD1 3.46Å; N583-F600 VanDerWaalsContact CB-CD1 3.46Å; N583-F600 HydrophobicContact CB-CD2 4.05Å; N583-F600 HydrophobicContact CB-CE1 3.55Å; N583-F600 HydrophobicContact CB-CE2 4.13Å; N583-F600 HydrophobicContact CB-CG 3.72Å; N583-F600 HydrophobicContact CB-CZ 3.89Å; N583-C605 PolarHBondContact ND2-O 3.22Å
584G72.8Confident81Confident72 Ų7256 Ų5674%0.74236%0.358SS*.THydrogen-bonded Turntrans78.514.217900000114.9E582E582-G584 PolarHBondContact O-N 2.89Å
585G76.7Confident81.2Confident15 Ų1558.4 Ų58.416%0.15537%0.368CS..PPolyproline II helixtrans-64.9143.5169.900000112.6C581 E582 E595C581-G585 VanDerWaalsContact CB-O 3.32Å; C581-G585 WeakPolarHBondContact CB-O 3.42Å; E582-G585 PolarHBondContact O-N 3.2Å; G585-E595 CarbonylContact C-O 3.5Å; G585-E595 WeakPolarHBondContact CA-O 3.45Å
586S81.5Confident81.3Confident66 Ų6658.7 Ų58.746%0.46237%0.369SS..EExtended strand (participates in β ladder)trans-94.1148.9172.939.60000110.9C594 E595S586-C594 CarbonylContact O-C 3.49Å; S586-C594 WeakPolarHBondContact O-CA 3.35Å; S586-E595 PolarHBondContact N-O 2.85Å; S586-E595 PolarHBondContact O-N 2.68Å
587C85.1Confident81.2Confident19 Ų1956 Ų5613%0.12835%0.352CS..EExtended strand (participates in β ladder)trans-98.3146.7175.547.60000112.2C579 S593C579-C587 HydrophobicContact CB-CB 3.55Å; C579-C587 WeakPolarHBondContact CB-SG 3.41Å; C579-C587 WeakPolarHBondContact SG-CB 3.23Å; C579-C587 CovalentContact SG-SG 2.01Å; C579-C587 PolarHBondContact SG-SG 2.77Å; C587-S593 CarbonylContact C-O 3.6Å; C587-S593 WeakPolarHBondContact CA-O 3.01Å
588S83.6Confident81.2Confident33 Ų3355.9 Ų55.923%0.23135%0.353CS..PPolyproline II helixtrans-59.5130.6159.2164.70000110.6E590 D591 G592 S593S588-E590 VanDerWaalsContact C-N 3.29Å; S588-E590 PolarHBondContact O-N 3.17Å; S588-E590 PolarHBondContact OG-N 3.32Å; S588-D591 WeakPolarHBondContact CB-OD1 3.32Å; S588-D591 PolarHBondContact OG-OD1 3.39Å; S588-G592 VanDerWaalsContact O-CA 3.3Å; S588-G592 WeakPolarHBondContact O-CA 3.38Å; S588-G592 PolarHBondContact O-N 2.9Å; S588-G592 VanDerWaalsContact O-N 3.1Å; S588-S593 VanDerWaalsContact CB-OG 3.31Å; S588-S593 WeakPolarHBondContact CB-OG 3.31Å; S588-S593 PolarHBondContact N-O 2.79Å
589P76.8Confident81.1Confident47 Ų4752.7 Ų52.731%0.30533%0.33SS..THydrogen-bonded Turntrans-59.3-35.4175.6-28.937.7000114.4G556 C566 W571 G572G556-P589 VanDerWaalsContact CA-O 3.24Å; G556-P589 WeakPolarHBondContact CA-O 3.48Å; G556-P589 PolarHBondContact N-O 2.03Å; C566-P589 HydrophobicContact CB-CB 3.94Å; W571-P589 WeakPolarHBondContact CA-O 3.28Å; W571-P589 WeakPolarHBondContact CB-O 3.43Å; G572-P589 PolarHBondContact N-O 2.82Å; G572-P589 VanDerWaalsContact N-O 3.1Å
590E76.1Confident81.2Confident134 Ų13452.9 Ų52.963%0.62633%0.328SS*.THydrogen-bonded Turntrans-83.5-50-166.6-61.8-179.8-17300112.1A555 S588A555-E590 WeakPolarHBondContact CB-O 3.25Å; S588-E590 VanDerWaalsContact C-N 3.29Å; S588-E590 PolarHBondContact O-N 3.17Å; S588-E590 PolarHBondContact OG-N 3.32Å
591D82.4Confident81.2Confident95 Ų9553 Ų5351%0.50832%0.315SS..THydrogen-bonded Turntrans-117-1.2-17377.1-26.7000114.2W571 S588 S593W571-D591 VanDerWaalsContact CZ3-C 3.45Å; W571-D591 WeakPolarHBondContact CZ3-O 3Å; S588-D591 WeakPolarHBondContact CB-OD1 3.32Å; S588-D591 PolarHBondContact OG-OD1 3.39Å; D591-S593 VanDerWaalsContact CG-OG 3.31Å; D591-S593 PolarHBondContact O-N 3.33Å; D591-S593 WeakPolarHBondContact OD1-CB 3.01Å; D591-S593 PolarHBondContact OD1-N 2.69Å; D591-S593 VanDerWaalsContact OD1-N 3.15Å; D591-S593 PolarHBondContact OD1-OG 3.47Å; D591-S593 WeakPolarHBondContact OD2-CB 3.44Å; D591-S593 PolarHBondContact OD2-OG 3.26Å
592G77.3Confident81Confident14 Ų1453.2 Ų53.214%0.14432%0.322CS..  trans72.54.7178.900000114.9W571 S588W571-G592 VanDerWaalsContact CE3-N 3.26Å; S588-G592 VanDerWaalsContact O-CA 3.3Å; S588-G592 WeakPolarHBondContact O-CA 3.38Å; S588-G592 PolarHBondContact O-N 2.9Å; S588-G592 VanDerWaalsContact O-N 3.1Å
593S82.8Confident80.9Confident59 Ų5953.3 Ų53.341%0.41333%0.331SS..PPolyproline II helixtrans-62.3137.1-179.560.30000111.8C587 S588 D591C587-S593 CarbonylContact C-O 3.6Å; C587-S593 WeakPolarHBondContact CA-O 3.01Å; S588-S593 VanDerWaalsContact CB-OG 3.31Å; S588-S593 WeakPolarHBondContact CB-OG 3.31Å; S588-S593 PolarHBondContact N-O 2.79Å; D591-S593 VanDerWaalsContact CG-OG 3.31Å; D591-S593 PolarHBondContact O-N 3.33Å; D591-S593 WeakPolarHBondContact OD1-CB 3.01Å; D591-S593 PolarHBondContact OD1-N 2.69Å; D591-S593 VanDerWaalsContact OD1-N 3.15Å; D591-S593 PolarHBondContact OD1-OG 3.47Å; D591-S593 WeakPolarHBondContact OD2-CB 3.44Å; D591-S593 PolarHBondContact OD2-OG 3.26Å
594C85.5Confident81.2Confident23 Ų2352.8 Ų52.816%0.15533%0.327CS..EExtended strand (participates in β ladder)trans-91117.9-173-62.30000112.9C581 S586C581-C594 WeakPolarHBondContact CA-SG 3.42Å; C581-C594 HydrophobicContact CB-CB 3.8Å; C581-C594 WeakPolarHBondContact CB-SG 3.47Å; C581-C594 VanDerWaalsContact SG-CA 3.58Å; C581-C594 WeakPolarHBondContact SG-CB 3.39Å; C581-C594 CovalentContact SG-SG 2.04Å; C581-C594 PolarHBondContact SG-SG 3.36Å; S586-C594 CarbonylContact O-C 3.49Å; S586-C594 WeakPolarHBondContact O-CA 3.35Å
595E83.4Confident81.7Confident114 Ų11449.3 Ų49.353%0.53329%0.292SS..EExtended strand (participates in β ladder)trans-82.8123.5161.9-178.5166.6-138.700109.7G585 S586 H616G585-E595 CarbonylContact C-O 3.5Å; G585-E595 WeakPolarHBondContact CA-O 3.45Å; S586-E595 PolarHBondContact N-O 2.85Å; S586-E595 PolarHBondContact O-N 2.68Å; E595-H616 IonicContact OE1-CE1 2.72Å; E595-H616 PolarHBondContact OE1-CE1 2.78Å; E595-H616 IonicContact OE1-NE2 3.77Å
596C84.7Confident82.1Confident12 Ų1252.1 Ų52.18%0.08130%0.301CS..PPolyproline II helixtrans-95.3130.8-168.5-57.20000113.5F600 C605 H616C596-F600 HydrophobicContact CB-CB 4.25Å; C596-F600 VanDerWaalsContact CB-O 3.31Å; C596-F600 WeakPolarHBondContact CB-O 3.22Å; C596-C605 WeakPolarHBondContact CA-SG 3.44Å; C596-C605 HydrophobicContact CB-CB 3.74Å; C596-C605 WeakPolarHBondContact CB-SG 3.2Å; C596-C605 WeakPolarHBondContact SG-CA 3.41Å; C596-C605 WeakPolarHBondContact SG-CB 3.19Å; C596-C605 CovalentContact SG-SG 2.04Å; C596-C605 PolarHBondContact SG-SG 2.02Å; C596-H616 PolarHBondContact O-NE2 2.92Å
597A81Confident82.1Confident26 Ų2655.8 Ų55.822%0.21531%0.305CS..PPolyproline II helixtrans-50.6150.7170.100000111.8G599 F600A597-G599 PolarHBondContact O-N 3.34Å; A597-F600 HydrophobicContact CB-CD2 4.39Å; A597-F600 PolarHBondContact O-N 2.85Å; A597-F600 VanDerWaalsContact O-N 3.07Å
598P82.8Confident82.1Confident58 Ų5859.4 Ų59.438%0.37732%0.322SS..THydrogen-bonded Turntrans-49.4131-179.3-29.836.5000113.3F600 H616 V635P598-F600 WeakPolarHBondContact O-CD2 3.34Å; P598-H616 HydrophobicContact CG-CB 4.46Å; P598-V635 HydrophobicContact CB-CG1 4.42Å; P598-V635 WeakPolarHBondContact O-CG1 3.35Å
599G80.6Confident82.2Confident0 Ų058.1 Ų58.10%031%0.313CS..THydrogen-bonded Turntrans90.6-1.3-176.900000116.3A597 I608 C609 G615 H634A597-G599 PolarHBondContact O-N 3.34Å; G599-I608 WeakPolarHBondContact O-CA 2.98Å; G599-C609 WeakPolarHBondContact CA-SG 3.45Å; G599-C609 PolarHBondContact O-N 2.03Å; G599-C609 PolarHBondContact O-SG 2.02Å; G599-C609 VanDerWaalsContact O-SG 3.42Å; G599-G615 PolarHBondContact N-O 3.12Å; G599-H634 WeakPolarHBondContact CA-O 3.1Å; G599-H634 PolarHBondContact O-ND1 2.99Å
600F85.6Confident82.5Confident34 Ų3457.6 Ų57.615%0.14931%0.313CS..EExtended strand (participates in β ladder)trans-124.7158.1-179.7-57.8-86.7000112.5N583 C596 A597 P598 C605 R607 I608 H634 V635N583-F600 HydrophobicContact CB-CB 4.47Å; N583-F600 HydrophobicContact CB-CD1 3.46Å; N583-F600 VanDerWaalsContact CB-CD1 3.46Å; N583-F600 HydrophobicContact CB-CD2 4.05Å; N583-F600 HydrophobicContact CB-CE1 3.55Å; N583-F600 HydrophobicContact CB-CE2 4.13Å; N583-F600 HydrophobicContact CB-CG 3.72Å; N583-F600 HydrophobicContact CB-CZ 3.89Å; C596-F600 HydrophobicContact CB-CB 4.25Å; C596-F600 VanDerWaalsContact CB-O 3.31Å; C596-F600 WeakPolarHBondContact CB-O 3.22Å; A597-F600 HydrophobicContact CB-CD2 4.39Å; A597-F600 PolarHBondContact O-N 2.85Å; A597-F600 VanDerWaalsContact O-N 3.07Å; P598-F600 WeakPolarHBondContact O-CD2 3.34Å; F600-C605 HydrophobicContact CB-CB 4.44Å; F600-R607 CarbonylContact C-O 3.55Å; F600-R607 WeakPolarHBondContact CA-O 3.18Å; F600-I608 HydrophobicContact CD1-CG2 4.13Å; F600-I608 HydrophobicContact CE1-CG2 3.88Å; F600-H634 AromaticContact CE1-CE1 3.94Å; F600-H634 AromaticContact CZ-CE1 3.71Å; F600-V635 HydrophobicContact CE2-CG2 4.08Å
601R84.6Confident82.6Confident88 Ų8856.7 Ų56.733%0.33232%0.318SS..EExtended strand (participates in β ladder)trans-161.3170.6-175.361.9175-173123.6-0.4111.9C605 R607 I608R601-C605 CarbonylContact O-C 3.48Å; R601-R607 HydrophobicContact CG-CB 4.18Å; R601-R607 WeakPolarHBondContact CG-O 3.44Å; R601-R607 PolarHBondContact N-O 3.36Å; R601-R607 WeakPolarHBondContact O-CB 3.05Å; R601-R607 PolarHBondContact O-N 2.75Å; R601-R607 VanDerWaalsContact O-N 3.14Å; R601-R607 VanDerWaalsContact O-O 3.11Å; R601-I608 PolarHBondContact NE-O 2.83Å
602G79.6Confident82.5Confident30 Ų3053.4 Ų53.431%0.30931%0.307SS..SBendtrans99.5164.4-177.300000111.4L604 C605G602-L604 PolarHBondContact O-N 3.19Å; G602-L604 VanDerWaalsContact O-N 3.09Å; G602-C605 PolarHBondContact O-N 3Å
603P78.9Confident82.9Confident101 Ų10157.3 Ų57.366%0.65632%0.32SS*.THydrogen-bonded Turntrans-66-16.8-16827-35.7000114.6
604L83.9Confident83.1Confident68 Ų6856.8 Ų56.836%0.35631%0.309SS..THydrogen-bonded Turntrans-123.517.9172.6-59174000111.6E582 G602 Q606E582-L604 WeakPolarHBondContact CB-O 3.49Å; E582-L604 PolarHBondContact N-O 3.16Å; G602-L604 PolarHBondContact O-N 3.19Å; G602-L604 VanDerWaalsContact O-N 3.09Å; L604-Q606 PolarHBondContact O-N 3.46Å; L604-Q606 VanDerWaalsContact O-N 3.09Å
605C82.8Confident82.9Confident0 Ų056 Ų560%031%0.306CS..SBendtrans57.521.2-175.6-50.80000115.1E582 N583 C596 F600 R601 G602 R607E582-C605 WeakPolarHBondContact O-CB 3.15Å; N583-C605 PolarHBondContact ND2-O 3.22Å; C596-C605 WeakPolarHBondContact CA-SG 3.44Å; C596-C605 HydrophobicContact CB-CB 3.74Å; C596-C605 WeakPolarHBondContact CB-SG 3.2Å; C596-C605 WeakPolarHBondContact SG-CA 3.41Å; C596-C605 WeakPolarHBondContact SG-CB 3.19Å; C596-C605 CovalentContact SG-SG 2.04Å; C596-C605 PolarHBondContact SG-SG 2.02Å; F600-C605 HydrophobicContact CB-CB 4.44Å; R601-C605 CarbonylContact O-C 3.48Å; G602-C605 PolarHBondContact O-N 3Å; C605-R607 PolarHBondContact O-N 3.24Å
606Q85.3Confident82.8Confident73 Ų7354.4 Ų54.434%0.34130%0.298SS..  trans-78.74.1-174.173.7-82.870.600114.4E582 L604E582-Q606 WeakPolarHBondContact OE2-CA 3.29Å; E582-Q606 WeakPolarHBondContact OE2-CB 3.44Å; L604-Q606 PolarHBondContact O-N 3.46Å; L604-Q606 VanDerWaalsContact O-N 3.09Å
607R81.3Confident82.4Confident143 Ų14357.7 Ų57.754%0.5432%0.321SS..EExtended strand (participates in β ladder)trans-128.4136.2-177.4-48-178.570.41764.7110.4F600 R601 C605F600-R607 CarbonylContact C-O 3.55Å; F600-R607 WeakPolarHBondContact CA-O 3.18Å; R601-R607 HydrophobicContact CG-CB 4.18Å; R601-R607 WeakPolarHBondContact CG-O 3.44Å; R601-R607 PolarHBondContact N-O 3.36Å; R601-R607 WeakPolarHBondContact O-CB 3.05Å; R601-R607 PolarHBondContact O-N 2.75Å; R601-R607 VanDerWaalsContact O-N 3.14Å; R601-R607 VanDerWaalsContact O-O 3.11Å; C605-R607 PolarHBondContact O-N 3.24Å
608I85.9Confident82.5Confident95 Ų9557.2 Ų57.249%0.48732%0.316SS..EExtended strand (participates in β ladder)trans-68.1164167.262.2172.5000111.7G599 F600 R601 H634G599-I608 WeakPolarHBondContact O-CA 2.98Å; F600-I608 HydrophobicContact CD1-CG2 4.13Å; F600-I608 HydrophobicContact CE1-CG2 3.88Å; R601-I608 PolarHBondContact NE-O 2.83Å; I608-H634 VanDerWaalsContact CG2-CE1 3.42Å; I608-H634 WeakPolarHBondContact CG2-CE1 3.19Å
609C84.3Confident82.4Confident6 Ų658.1 Ų58.14%0.04133%0.328CS..PPolyproline II helixtrans-55.8155.3171.4-65.30000113G599 F613 C618 H634G599-C609 WeakPolarHBondContact CA-SG 3.45Å; G599-C609 PolarHBondContact O-N 2.03Å; G599-C609 PolarHBondContact O-SG 2.02Å; G599-C609 VanDerWaalsContact O-SG 3.42Å; C609-F613 HydrophobicContact CB-CB 4.49Å; C609-F613 WeakPolarHBondContact CB-O 3.05Å; C609-C618 WeakPolarHBondContact CA-SG 3.42Å; C609-C618 HydrophobicContact CB-CB 3.72Å; C609-C618 WeakPolarHBondContact CB-SG 3.33Å; C609-C618 WeakPolarHBondContact SG-CA 3.5Å; C609-C618 WeakPolarHBondContact SG-CB 3.49Å; C609-C618 CovalentContact SG-SG 2.03Å; C609-C618 PolarHBondContact SG-SG 2.04Å; C609-H634 HydrophobicContact CB-CB 4.13Å
610A84.1Confident82.7Confident37 Ų3762.9 Ų62.931%0.30635%0.35SS..PPolyproline II helixtrans-67.1147.9173.600000110.2G612 F613A610-G612 PolarHBondContact O-N 3.18Å; A610-F613 HydrophobicContact CB-CD2 4.46Å; A610-F613 PolarHBondContact O-N 3.36Å
611P78.7Confident82.6Confident114 Ų11465.4 Ų65.474%0.7437%0.37SS*.THydrogen-bonded Turntrans-48.3127.2173.4-30.236.9000111.7P631P611-P631 HydrophobicContact CB-CG 4.21Å
612G79.4Confident82.5Confident26 Ų2662.5 Ų62.527%0.26836%0.363SS..THydrogen-bonded Turntrans90.37.7-175.800000115.6A610 P621 C622A610-G612 PolarHBondContact O-N 3.18Å; G612-P621 CarbonylContact O-C 3.52Å; G612-P621 WeakPolarHBondContact O-CA 2.99Å; G612-C622 PolarHBondContact O-N 2.71Å
613F85.6Confident82.5Confident97 Ų9763.3 Ų63.343%0.42536%0.363SS..EExtended strand (participates in β ladder)trans-135.5147.4175.2-67.2-92.2000112.5C609 A610 C618 Q620 P621C609-F613 HydrophobicContact CB-CB 4.49Å; C609-F613 WeakPolarHBondContact CB-O 3.05Å; A610-F613 HydrophobicContact CB-CD2 4.46Å; A610-F613 PolarHBondContact O-N 3.36Å; F613-C618 HydrophobicContact CB-CB 4.28Å; F613-C618 WeakPolarHBondContact CD1-O 3.34Å; F613-Q620 CarbonylContact C-O 3.59Å; F613-Q620 VanDerWaalsContact CA-O 3.31Å; F613-Q620 WeakPolarHBondContact CA-O 3.22Å; F613-P621 HydrophobicContact CD1-CB 4.44Å; F613-P621 HydrophobicContact CE1-CB 4.25Å
614Y87.1Confident82.5Confident48 Ų4865.9 Ų65.919%0.18837%0.37CS..EExtended strand (participates in β ladder)trans-145.9176.2-179.276.6-88.3000112.9C618 Q620 P621 C632 H634 G637Y614-C618 CarbonylContact O-C 3.56Å; Y614-Q620 HydrophobicContact CD1-CB 4.07Å; Y614-Q620 WeakPolarHBondContact CD1-O 3.01Å; Y614-Q620 HydrophobicContact CD2-CB 4.29Å; Y614-Q620 HydrophobicContact CE1-CB 3.76Å; Y614-Q620 HydrophobicContact CE2-CB 3.95Å; Y614-Q620 HydrophobicContact CG-CB 4.33Å; Y614-Q620 PolarHBondContact N-O 3.39Å; Y614-Q620 PolarHBondContact O-N 2.95Å; Y614-Q620 VanDerWaalsContact O-N 3.15Å; Y614-Q620 PolarHBondContact OH-OE1 3.13Å; Y614-P621 WeakPolarHBondContact CE1-O 3.31Å; Y614-C632 VanDerWaalsContact CD1-SG 3.52Å; Y614-H634 WeakPolarHBondContact CA-O 3.37Å; Y614-H634 WeakPolarHBondContact CB-O 3.23Å; Y614-G637 VanDerWaalsContact CD2-N 3.33Å; Y614-G637 VanDerWaalsContact CG-CA 3.44Å
615G80.5Confident82.5Confident7 Ų764 Ų647%0.07236%0.362CS..SBendtrans81.7-169.6171.900000114.2G599 S617 C618 H634G599-G615 PolarHBondContact N-O 3.12Å; G615-S617 PolarHBondContact O-N 2.89Å; G615-C618 PolarHBondContact O-N 2.96Å; G615-C618 VanDerWaalsContact O-N 3.11Å; G615-H634 PolarHBondContact N-O 3.37Å; G615-H634 VanDerWaalsContact N-O 3.14Å
616H81.8Confident82.4Confident79 Ų7968.1 Ų68.137%0.36639%0.388SS..G310 helixtrans-60133.7-178.1-158.5-91.1000111.2E595 C596 P598 C618 A619E595-H616 IonicContact OE1-CE1 2.72Å; E595-H616 PolarHBondContact OE1-CE1 2.78Å; E595-H616 IonicContact OE1-NE2 3.77Å; C596-H616 PolarHBondContact O-NE2 2.92Å; P598-H616 HydrophobicContact CG-CB 4.46Å; H616-C618 PolarHBondContact O-N 2.76Å; H616-A619 WeakPolarHBondContact O-CB 3.44Å; H616-A619 PolarHBondContact O-N 2.93Å
617S76.2Confident82.1Confident82 Ų8267.4 Ų67.457%0.57338%0.384SS*.G310 helixtrans52.516.3-175.8-42.30000114.9G615 A619G615-S617 PolarHBondContact O-N 2.89Å; S617-A619 VanDerWaalsContact C-N 3.25Å; S617-A619 PolarHBondContact O-N 2.98Å
618C82.6Confident82Confident16 Ų1661.7 Ų61.711%0.10837%0.366CS..G310 helixtrans58.828.7-171.3-48.90000114.9C609 F613 Y614 G615 H616 Q620C609-C618 WeakPolarHBondContact CA-SG 3.42Å; C609-C618 HydrophobicContact CB-CB 3.72Å; C609-C618 WeakPolarHBondContact CB-SG 3.33Å; C609-C618 WeakPolarHBondContact SG-CA 3.5Å; C609-C618 WeakPolarHBondContact SG-CB 3.49Å; C609-C618 CovalentContact SG-SG 2.03Å; C609-C618 PolarHBondContact SG-SG 2.04Å; F613-C618 HydrophobicContact CB-CB 4.28Å; F613-C618 WeakPolarHBondContact CD1-O 3.34Å; Y614-C618 CarbonylContact O-C 3.56Å; G615-C618 PolarHBondContact O-N 2.96Å; G615-C618 VanDerWaalsContact O-N 3.11Å; H616-C618 PolarHBondContact O-N 2.76Å; C618-Q620 PolarHBondContact O-N 2.89Å
619A81.8Confident81.4Confident76 Ų7660.9 Ų60.963%0.62837%0.369SS*.  trans-75-17.3-172.200000115H616 S617H616-A619 WeakPolarHBondContact O-CB 3.44Å; H616-A619 PolarHBondContact O-N 2.93Å; S617-A619 VanDerWaalsContact C-N 3.25Å; S617-A619 PolarHBondContact O-N 2.98Å
620Q85.8Confident80.9Confident100 Ų10062.2 Ų62.247%0.46738%0.384SS..EExtended strand (participates in β ladder)trans-100127.3-176.6-59.9-170.58.800110.9F613 Y614 C618F613-Q620 CarbonylContact C-O 3.59Å; F613-Q620 VanDerWaalsContact CA-O 3.31Å; F613-Q620 WeakPolarHBondContact CA-O 3.22Å; Y614-Q620 HydrophobicContact CD1-CB 4.07Å; Y614-Q620 WeakPolarHBondContact CD1-O 3.01Å; Y614-Q620 HydrophobicContact CD2-CB 4.29Å; Y614-Q620 HydrophobicContact CE1-CB 3.76Å; Y614-Q620 HydrophobicContact CE2-CB 3.95Å; Y614-Q620 HydrophobicContact CG-CB 4.33Å; Y614-Q620 PolarHBondContact N-O 3.39Å; Y614-Q620 PolarHBondContact O-N 2.95Å; Y614-Q620 VanDerWaalsContact O-N 3.15Å; Y614-Q620 PolarHBondContact OH-OE1 3.13Å; C618-Q620 PolarHBondContact O-N 2.89Å
621P84.1Confident80.5Confident88 Ų8864.1 Ų64.157%0.57139%0.393SS*.EExtended strand (participates in β ladder)trans-73.7140.1173.531-33.8000110.5G612 F613 Y614G612-P621 CarbonylContact O-C 3.52Å; G612-P621 WeakPolarHBondContact O-CA 2.99Å; F613-P621 HydrophobicContact CD1-CB 4.44Å; F613-P621 HydrophobicContact CE1-CB 4.25Å; Y614-P621 WeakPolarHBondContact CE1-O 3.31Å
622C82.8Confident80.6Confident26 Ų2659 Ų5918%0.17636%0.36CS..PPolyproline II helixtrans-56.9141.3177.4-800000112.3G612 C632G612-C622 PolarHBondContact O-N 2.71Å; C622-C632 WeakPolarHBondContact CA-SG 3.3Å; C622-C632 HydrophobicContact CB-CB 3.69Å; C622-C632 WeakPolarHBondContact CB-SG 3.44Å; C622-C632 WeakPolarHBondContact SG-CB 3.48Å; C622-C632 PolarHBondContact SG-N 2.97Å; C622-C632 VanDerWaalsContact SG-N 3.42Å; C622-C632 CovalentContact SG-SG 2.03Å; C622-C632 PolarHBondContact SG-SG 3.36Å
623P79.1Confident80.8Confident48 Ų4862.2 Ų62.231%0.31237%0.368SS..PPolyproline II helixtrans-65.7160.216432.1-36.3000110.9C625 C632 G637 L649P623-C625 PolarHBondContact O-N 2.02Å; P623-C632 HydrophobicContact CG-CB 4.5Å; P623-G637 WeakPolarHBondContact CG-O 3.46Å; P623-L649 HydrophobicContact CB-CD2 3.65Å; P623-L649 HydrophobicContact CG-CD2 4.18Å
624L80.4Confident80.5Confident154 Ų15459.7 Ų59.781%0.80636%0.357SS*.  trans-74.895.5-179.8-123.884.3000111V626L624-V626 PolarHBondContact O-N 2.96Å
625C82.4Confident80.3Confident29 Ų2960.1 Ų60.120%0.19636%0.364CS..  trans-71.3119.9170-52.60000109.8P623 C639P623-C625 PolarHBondContact O-N 2.02Å; C625-C639 WeakPolarHBondContact CA-SG 3.49Å; C625-C639 HydrophobicContact CB-CB 3.62Å; C625-C639 WeakPolarHBondContact CB-SG 3.01Å; C625-C639 VanDerWaalsContact SG-CA 3.58Å; C625-C639 WeakPolarHBondContact SG-CB 3.39Å; C625-C639 CovalentContact SG-SG 2.03Å; C625-C639 PolarHBondContact SG-SG 2.75Å
626V81.3Confident80.4Confident87 Ų8762.4 Ų62.453%0.52738%0.379SS..SBendtrans-88.2-56.8-171.6-171.40000112.3L624 L649 N651L624-V626 PolarHBondContact O-N 2.96Å; V626-L649 PolarHBondContact N-O 3.25Å; V626-N651 HydrophobicContact CG2-CB 4.22Å
627H79.4Confident80.2Confident57 Ų5759 Ų5926%0.26437%0.366SS..SBendtrans-114.373.8178.2-50.195.7000109.6L642 F645 C650H627-L642 HydrophobicContact CB-CD1 4.44Å; H627-L642 PolarHBondContact O-N 3.01Å; H627-F645 HydrophobicContact CB-CB 4.16Å; H627-F645 HydrophobicContact CB-CD1 3.83Å; H627-F645 HydrophobicContact CB-CD2 3.71Å; H627-F645 HydrophobicContact CB-CE1 4.1Å; H627-F645 HydrophobicContact CB-CE2 4Å; H627-F645 HydrophobicContact CB-CG 3.62Å; H627-F645 HydrophobicContact CB-CZ 4.18Å; H627-F645 AromaticContact CD2-CE1 3.73Å; H627-F645 AromaticContact CD2-CZ 3.69Å; H627-F645 AromaticContact CE1-CE1 3.62Å; H627-F645 AromaticContact CG-CD1 3.62Å; H627-F645 AromaticContact CG-CE1 3.51Å; H627-F645 AromaticContact CG-CG 3.96Å; H627-F645 AromaticContact CG-CZ 3.76Å; H627-F645 AromaticContact ND1-CD1 3.45Å; H627-F645 WeakPolarHBondContact ND1-CD1 3.41Å; H627-F645 AromaticContact ND1-CE1 3.44Å; H627-F645 WeakPolarHBondContact ND1-CE1 3.49Å; H627-F645 AromaticContact NE2-CE1 3.81Å; H627-C650 HydrophobicContact CB-CB 4.46Å; H627-C650 WeakPolarHBondContact CB-O 3.27Å; H627-C650 PolarHBondContact N-O 3.11Å; H627-C650 PolarHBondContact ND1-O 3.44Å; H627-C650 VanDerWaalsContact O-CB 3.27Å; H627-C650 WeakPolarHBondContact O-CB 3.42Å
628S79.6Confident80.5Confident23 Ų2360.2 Ų60.216%0.16137%0.365CS..BIsolated β-bridgetrans-126156-174.2-176.10000112G630 E640S628-G630 WeakPolarHBondContact CB-O 3.47Å; S628-G630 PolarHBondContact O-N 2.97Å; S628-G630 PolarHBondContact OG-N 3.42Å; S628-G630 PolarHBondContact OG-O 2.99Å; S628-G630 VanDerWaalsContact OG-O 3.13Å; S628-E640 VanDerWaalsContact CA-O 3.24Å; S628-E640 WeakPolarHBondContact CA-O 3.29Å; S628-E640 VanDerWaalsContact CB-O 3.24Å; S628-E640 WeakPolarHBondContact CB-O 3.17Å; S628-E640 PolarHBondContact OG-O 3.4Å
629S73.3Confident80.5Confident79 Ų7959.8 Ų59.855%0.55236%0.362SS*.SBendtrans-63-23.417254.10000113E640S629-E640 PolarHBondContact N-O 3.05Å; S629-E640 PolarHBondContact OG-OE2 2.99Å
630G73.6Confident80.6Confident34 Ų3461 Ų6135%0.35136%0.355SS..SBendtrans-170.8-160.5-177.100000113.5S628S628-G630 WeakPolarHBondContact CB-O 3.47Å; S628-G630 PolarHBondContact O-N 2.97Å; S628-G630 PolarHBondContact OG-N 3.42Å; S628-G630 PolarHBondContact OG-O 2.99Å; S628-G630 VanDerWaalsContact OG-O 3.13Å
631P76Confident80.5Confident77 Ų7756.4 Ų56.450%0.533%0.334SS..SBendtrans-67.3170.1167.732.8-36.9000110.9P611P611-P631 HydrophobicContact CB-CG 4.21Å
632C79.6Confident80.5Confident7 Ų755.6 Ų55.65%0.04732%0.324CS..PPolyproline II helixtrans-57.5151.6178.984.10000113.4Y614 C622 P623 H634 G637Y614-C632 VanDerWaalsContact CD1-SG 3.52Å; C622-C632 WeakPolarHBondContact CA-SG 3.3Å; C622-C632 HydrophobicContact CB-CB 3.69Å; C622-C632 WeakPolarHBondContact CB-SG 3.44Å; C622-C632 WeakPolarHBondContact SG-CB 3.48Å; C622-C632 PolarHBondContact SG-N 2.97Å; C622-C632 VanDerWaalsContact SG-N 3.42Å; C622-C632 CovalentContact SG-SG 2.03Å; C622-C632 PolarHBondContact SG-SG 3.36Å; P623-C632 HydrophobicContact CG-CB 4.5Å; C632-H634 PolarHBondContact O-N 2.84Å; C632-G637 WeakPolarHBondContact CB-O 3.17Å
633H83.2Confident80.5Confident93 Ų9357 Ų5743%0.43133%0.333SS..PPolyproline II helixtrans-61.5120.4-179.5-179.1-106.8000111.5V635 S636 G637 I638H633-V635 PolarHBondContact O-N 3.48Å; H633-S636 PolarHBondContact ND1-OG 3.23Å; H633-S636 PolarHBondContact O-N 3.39Å; H633-G637 PolarHBondContact O-N 3.37Å; H633-I638 WeakPolarHBondContact CB-O 3.43Å; H633-I638 PolarHBondContact N-O 2.81Å
634H80.1Confident80.6Confident44 Ų4454.8 Ų54.820%0.20432%0.318CS..THydrogen-bonded Turntrans-57.3-28-166.864.1102.6000115.1G599 F600 I608 C609 Y614 G615 C632G599-H634 WeakPolarHBondContact CA-O 3.1Å; G599-H634 PolarHBondContact O-ND1 2.99Å; F600-H634 AromaticContact CE1-CE1 3.94Å; F600-H634 AromaticContact CZ-CE1 3.71Å; I608-H634 VanDerWaalsContact CG2-CE1 3.42Å; I608-H634 WeakPolarHBondContact CG2-CE1 3.19Å; C609-H634 HydrophobicContact CB-CB 4.13Å; Y614-H634 WeakPolarHBondContact CA-O 3.37Å; Y614-H634 WeakPolarHBondContact CB-O 3.23Å; G615-H634 PolarHBondContact N-O 3.37Å; G615-H634 VanDerWaalsContact N-O 3.14Å; C632-H634 PolarHBondContact O-N 2.84Å
635V83.1Confident80.9Confident56 Ų5649.5 Ų49.534%0.33929%0.289SS..THydrogen-bonded Turntrans-78.6-44.9176.1-177.90000112P598 F600 H633P598-V635 HydrophobicContact CB-CG1 4.42Å; P598-V635 WeakPolarHBondContact O-CG1 3.35Å; F600-V635 HydrophobicContact CE2-CG2 4.08Å; H633-V635 PolarHBondContact O-N 3.48Å
636S81.3Confident80.9Confident55 Ų5549.2 Ų49.239%0.38529%0.287SS..THydrogen-bonded Turntrans-115.6-11.6-158.756.80000115.6H633 I638H633-S636 PolarHBondContact ND1-OG 3.23Å; H633-S636 PolarHBondContact O-N 3.39Å; S636-I638 PolarHBondContact O-N 2.72Å
637G77.9Confident80.8Confident9 Ų946.5 Ų46.59%0.09328%0.277CS..  trans77.11.1-178.300000115.1Y614 P623 C632 H633Y614-G637 VanDerWaalsContact CD2-N 3.33Å; Y614-G637 VanDerWaalsContact CG-CA 3.44Å; P623-G637 WeakPolarHBondContact CG-O 3.46Å; C632-G637 WeakPolarHBondContact CB-O 3.17Å; H633-G637 PolarHBondContact O-N 3.37Å
638I82.8Confident80.6Confident107 Ų10747.6 Ų47.655%0.54930%0.296SS..PPolyproline II helixtrans-82.4136.9-176.1-58.7173.5000110H633 S636H633-I638 WeakPolarHBondContact CB-O 3.43Å; H633-I638 PolarHBondContact N-O 2.81Å; S636-I638 PolarHBondContact O-N 2.72Å
639C83.3Confident80.8Confident6 Ų649.6 Ų49.64%0.04130%0.304CS..PPolyproline II helixtrans-78.7133.2172.5-590000111.1C625 A648 C650C625-C639 WeakPolarHBondContact CA-SG 3.49Å; C625-C639 HydrophobicContact CB-CB 3.62Å; C625-C639 WeakPolarHBondContact CB-SG 3.01Å; C625-C639 VanDerWaalsContact SG-CA 3.58Å; C625-C639 WeakPolarHBondContact SG-CB 3.39Å; C625-C639 CovalentContact SG-SG 2.03Å; C625-C639 PolarHBondContact SG-SG 2.75Å; C639-A648 PolarHBondContact SG-O 2.8Å; C639-C650 WeakPolarHBondContact CB-SG 3.23Å
640E83Confident81.2Confident103 Ų10345.9 Ų45.948%0.48128%0.278SS..PPolyproline II helixtrans-86.7116.6170.6-174.6-171.2-163.500109.3S628 S629 Q661S628-E640 VanDerWaalsContact CA-O 3.24Å; S628-E640 WeakPolarHBondContact CA-O 3.29Å; S628-E640 VanDerWaalsContact CB-O 3.24Å; S628-E640 WeakPolarHBondContact CB-O 3.17Å; S628-E640 PolarHBondContact OG-O 3.4Å; S629-E640 PolarHBondContact N-O 3.05Å; S629-E640 PolarHBondContact OG-OE2 2.99Å; E640-Q661 PolarHBondContact OE1-NE2 3.23Å
641C84.6Confident81.7Confident3 Ų348.7 Ų48.72%0.0229%0.285CS..BIsolated β-bridgetrans-85138.7-170.3-57.90000113.4F645 G647 C650C641-F645 HydrophobicContact CB-CB 4.42Å; C641-F645 WeakPolarHBondContact CB-O 3.02Å; C641-G647 PolarHBondContact SG-O 3.5Å; C641-C650 WeakPolarHBondContact CA-SG 3.15Å; C641-C650 HydrophobicContact CB-CB 3.7Å; C641-C650 WeakPolarHBondContact CB-SG 3.27Å; C641-C650 PolarHBondContact N-SG 2.92Å; C641-C650 VanDerWaalsContact N-SG 3.45Å; C641-C650 WeakPolarHBondContact SG-CA 3.45Å; C641-C650 WeakPolarHBondContact SG-CB 3.43Å; C641-C650 CovalentContact SG-SG 2.04Å; C641-C650 PolarHBondContact SG-SG 3.45Å
642L83.6Confident82.1Confident71 Ų7150.5 Ų50.537%0.37229%0.287SS..PPolyproline II helixtrans-64.2148.1171.8-68171.9000110.4H627 G644 F645H627-L642 HydrophobicContact CB-CD1 4.44Å; H627-L642 PolarHBondContact O-N 3.01Å; L642-G644 PolarHBondContact O-N 3.34Å; L642-F645 HydrophobicContact CB-CD2 4.25Å; L642-F645 WeakPolarHBondContact O-CB 3.34Å; L642-F645 PolarHBondContact O-N 3.5Å
643P83.4Confident82.2Confident55 Ų5554.5 Ų54.536%0.35731%0.311SS..THydrogen-bonded Turntrans-52.8132.7178-27.435.2000112.7I678P643-I678 HydrophobicContact CB-CG2 4.12Å
644G81.6Confident82.3Confident1 Ų150.8 Ų50.81%0.0130%0.295CS..THydrogen-bonded Turntrans93.5-6.5-171.300000115.3L642 V653 C654 G660 P677L642-G644 PolarHBondContact O-N 3.34Å; G644-V653 WeakPolarHBondContact O-CA 3Å; G644-C654 VanDerWaalsContact CA-SG 3.55Å; G644-C654 PolarHBondContact O-N 3.27Å; G644-C654 PolarHBondContact O-SG 2.98Å; G644-G660 PolarHBondContact N-O 3.32Å; G644-P677 WeakPolarHBondContact CA-O 3.36Å; G644-P677 PolarHBondContact N-O 3.47Å
645F84.9Confident82.3Confident44 Ų4452 Ų5219%0.19331%0.313CS..EExtended strand (participates in β ladder)trans-123.7155.8177.6-59.2-89.6000112.7H627 C641 L642 Q652 V653H627-F645 HydrophobicContact CB-CB 4.16Å; H627-F645 HydrophobicContact CB-CD1 3.83Å; H627-F645 HydrophobicContact CB-CD2 3.71Å; H627-F645 HydrophobicContact CB-CE1 4.1Å; H627-F645 HydrophobicContact CB-CE2 4Å; H627-F645 HydrophobicContact CB-CG 3.62Å; H627-F645 HydrophobicContact CB-CZ 4.18Å; H627-F645 AromaticContact CD2-CE1 3.73Å; H627-F645 AromaticContact CD2-CZ 3.69Å; H627-F645 AromaticContact CE1-CE1 3.62Å; H627-F645 AromaticContact CG-CD1 3.62Å; H627-F645 AromaticContact CG-CE1 3.51Å; H627-F645 AromaticContact CG-CG 3.96Å; H627-F645 AromaticContact CG-CZ 3.76Å; H627-F645 AromaticContact ND1-CD1 3.45Å; H627-F645 WeakPolarHBondContact ND1-CD1 3.41Å; H627-F645 AromaticContact ND1-CE1 3.44Å; H627-F645 WeakPolarHBondContact ND1-CE1 3.49Å; H627-F645 AromaticContact NE2-CE1 3.81Å; C641-F645 HydrophobicContact CB-CB 4.42Å; C641-F645 WeakPolarHBondContact CB-O 3.02Å; L642-F645 HydrophobicContact CB-CD2 4.25Å; L642-F645 WeakPolarHBondContact O-CB 3.34Å; L642-F645 PolarHBondContact O-N 3.5Å; F645-Q652 CarbonylContact C-O 3.3Å; F645-Q652 WeakPolarHBondContact CA-O 3.46Å; F645-V653 HydrophobicContact CD1-CG2 4.08Å; F645-V653 HydrophobicContact CE1-CG2 3.8Å
646S83.3Confident82Confident22 Ų2253.4 Ų53.415%0.15434%0.339CS..EExtended strand (participates in β ladder)trans-155.9-176.1178.663.80000112.5C650 N651 Q652 C663S646-C650 WeakPolarHBondContact O-CA 3Å; S646-N651 PolarHBondContact O-N 2.81Å; S646-Q652 PolarHBondContact N-O 2.89Å; S646-Q652 WeakPolarHBondContact O-CB 3.49Å; S646-Q652 PolarHBondContact O-N 2.04Å; S646-Q652 VanDerWaalsContact O-N 3.16Å; S646-C663 PolarHBondContact OG-SG 3.26Å
647G79.2Confident81.7Confident30 Ų3052.1 Ų52.131%0.30934%0.335SS..THydrogen-bonded Turntrans83.2157.7-17500000112.4C641 L649 C650C641-G647 PolarHBondContact SG-O 3.5Å; G647-L649 PolarHBondContact O-N 2.91Å; G647-C650 PolarHBondContact O-N 3.21Å
648A76.1Confident82Confident80 Ų8055.4 Ų55.466%0.66135%0.347SS*.THydrogen-bonded Turntrans-60.3-12.5-167.300000116.5C639C639-A648 PolarHBondContact SG-O 2.8Å
649L82.3Confident82.3Confident66 Ų6651.9 Ų51.935%0.34633%0.328SS..THydrogen-bonded Turntrans-118.16.2176.3-57.9179.5000113.1P623 V626 G647 N651P623-L649 HydrophobicContact CB-CD2 3.65Å; P623-L649 HydrophobicContact CG-CD2 4.18Å; V626-L649 PolarHBondContact N-O 3.25Å; G647-L649 PolarHBondContact O-N 2.91Å; L649-N651 VanDerWaalsContact C-N 3.28Å; L649-N651 HydrophobicContact CB-CB 4.48Å; L649-N651 PolarHBondContact O-N 3.32Å
650C83.1Confident82.1Confident0 Ų051.9 Ų51.90%033%0.329CS..THydrogen-bonded Turntrans52.844.7-174.7-48.50000112.8H627 C639 C641 S646 G647H627-C650 HydrophobicContact CB-CB 4.46Å; H627-C650 WeakPolarHBondContact CB-O 3.27Å; H627-C650 PolarHBondContact N-O 3.11Å; H627-C650 PolarHBondContact ND1-O 3.44Å; H627-C650 VanDerWaalsContact O-CB 3.27Å; H627-C650 WeakPolarHBondContact O-CB 3.42Å; C639-C650 WeakPolarHBondContact CB-SG 3.23Å; C641-C650 WeakPolarHBondContact CA-SG 3.15Å; C641-C650 HydrophobicContact CB-CB 3.7Å; C641-C650 WeakPolarHBondContact CB-SG 3.27Å; C641-C650 PolarHBondContact N-SG 2.92Å; C641-C650 VanDerWaalsContact N-SG 3.45Å; C641-C650 WeakPolarHBondContact SG-CA 3.45Å; C641-C650 WeakPolarHBondContact SG-CB 3.43Å; C641-C650 CovalentContact SG-SG 2.04Å; C641-C650 PolarHBondContact SG-SG 3.45Å; S646-C650 WeakPolarHBondContact O-CA 3Å; G647-C650 PolarHBondContact O-N 3.21Å
651N83.1Confident82.1Confident93 Ų9351 Ų5150%0.49733%0.325SS..  trans-114.2-1.9-176.769.1-20.8000113.4V626 S646 L649V626-N651 HydrophobicContact CG2-CB 4.22Å; S646-N651 PolarHBondContact O-N 2.81Å; L649-N651 VanDerWaalsContact C-N 3.28Å; L649-N651 HydrophobicContact CB-CB 4.48Å; L649-N651 PolarHBondContact O-N 3.32Å
652Q84.6Confident81.7Confident115 Ų11555 Ų5554%0.53735%0.346SS..EExtended strand (participates in β ladder)trans-100.2140.2172.3-55.8-177.8-1100108.7F645 S646F645-Q652 CarbonylContact C-O 3.3Å; F645-Q652 WeakPolarHBondContact CA-O 3.46Å; S646-Q652 PolarHBondContact N-O 2.89Å; S646-Q652 WeakPolarHBondContact O-CB 3.49Å; S646-Q652 PolarHBondContact O-N 2.04Å; S646-Q652 VanDerWaalsContact O-N 3.16Å
653V82.2Confident81.7Confident92 Ų9252.2 Ų52.256%0.55833%0.332SS*.EExtended strand (participates in β ladder)trans-88.8149.8168.6179.50000108.1G644 F645 A655 P677G644-V653 WeakPolarHBondContact O-CA 3Å; F645-V653 HydrophobicContact CD1-CG2 4.08Å; F645-V653 HydrophobicContact CE1-CG2 3.8Å; V653-A655 PolarHBondContact O-N 2.99Å; V653-P677 HydrophobicContact CG1-CB 4.3Å; V653-P677 HydrophobicContact CG1-CG 4.18Å
654C84.5Confident81.6Confident14 Ų1453.7 Ų53.710%0.09535%0.349CS..PPolyproline II helixtrans-53.2136.9178.7-61.20000113.4G644 H658 C663 P677G644-C654 VanDerWaalsContact CA-SG 3.55Å; G644-C654 PolarHBondContact O-N 3.27Å; G644-C654 PolarHBondContact O-SG 2.98Å; C654-H658 HydrophobicContact CB-CB 4.46Å; C654-H658 VanDerWaalsContact CB-O 3.31Å; C654-H658 WeakPolarHBondContact CB-O 3.34Å; C654-C663 WeakPolarHBondContact CA-SG 3.49Å; C654-C663 HydrophobicContact CB-CB 3.68Å; C654-C663 WeakPolarHBondContact CB-SG 3.41Å; C654-C663 WeakPolarHBondContact SG-CA 3.44Å; C654-C663 WeakPolarHBondContact SG-CB 3.37Å; C654-C663 CovalentContact SG-SG 2.03Å; C654-C663 PolarHBondContact SG-SG 3.17Å; C654-P677 HydrophobicContact CB-CB 3.76Å
655A80.1Confident81.7Confident70 Ų7058.7 Ų58.758%0.57937%0.372SS*.PPolyproline II helixtrans-61.8147.4173.900000110.6V653 G657 H658V653-A655 PolarHBondContact O-N 2.99Å; A655-G657 PolarHBondContact O-N 2.84Å; A655-H658 WeakPolarHBondContact O-CB 3.47Å; A655-H658 PolarHBondContact O-N 2.97Å
656G76.5Confident81.6Confident85 Ų8562.2 Ų62.288%0.87639%0.392SS*.THydrogen-bonded Turntrans-54.8122.7-177.800000112.1
657G76.8Confident81.6Confident29 Ų2962 Ų6230%0.29939%0.391SS..THydrogen-bonded Turntrans98-1.2-174.200000114.9A655 L666 C667A655-G657 PolarHBondContact O-N 2.84Å; G657-L666 WeakPolarHBondContact O-CD1 3.47Å; G657-C667 WeakPolarHBondContact O-CB 3.47Å; G657-C667 PolarHBondContact O-N 2.87Å; G657-C667 PolarHBondContact O-SG 3Å; G657-C667 VanDerWaalsContact O-SG 3.41Å
658H83.9Confident81.8Confident77 Ų7765.2 Ų65.236%0.35641%0.408SS..EExtended strand (participates in β ladder)trans-119.7150174.6-74.3-104.7000112.4C654 A655 C663 Q665C654-H658 HydrophobicContact CB-CB 4.46Å; C654-H658 VanDerWaalsContact CB-O 3.31Å; C654-H658 WeakPolarHBondContact CB-O 3.34Å; A655-H658 WeakPolarHBondContact O-CB 3.47Å; A655-H658 PolarHBondContact O-N 2.97Å; H658-C663 HydrophobicContact CB-CB 4.11Å; H658-C663 PolarHBondContact ND1-O 3.4Å; H658-C663 VanDerWaalsContact ND1-O 3.1Å; H658-Q665 CarbonylContact C-O 3.5Å; H658-Q665 VanDerWaalsContact CA-O 3.29Å; H658-Q665 WeakPolarHBondContact CA-O 3.08Å
659F87.9Confident82.2Confident34 Ų3463 Ų6315%0.14939%0.388CS..EExtended strand (participates in β ladder)trans-149.9172.8-178.977.2-86.8000114.3C663 Q665 C667 S676 P677F659-C663 CarbonylContact O-C 3.49Å; F659-C663 WeakPolarHBondContact O-CA 3.3Å; F659-Q665 HydrophobicContact CD1-CB 3.8Å; F659-Q665 WeakPolarHBondContact CD1-O 3.35Å; F659-Q665 HydrophobicContact CD2-CB 4.07Å; F659-Q665 HydrophobicContact CE1-CB 3.51Å; F659-Q665 HydrophobicContact CE2-CB 3.8Å; F659-Q665 HydrophobicContact CE2-CG 4.35Å; F659-Q665 VanDerWaalsContact CE2-OE1 3.23Å; F659-Q665 HydrophobicContact CG-CB 4.09Å; F659-Q665 HydrophobicContact CZ-CB 3.51Å; F659-Q665 HydrophobicContact CZ-CG 4.37Å; F659-Q665 VanDerWaalsContact CZ-OE1 3.27Å; F659-Q665 PolarHBondContact N-O 3.27Å; F659-Q665 WeakPolarHBondContact O-CB 3.4Å; F659-Q665 PolarHBondContact O-N 2.92Å; F659-Q665 VanDerWaalsContact O-N 3.12Å; F659-C667 HydrophobicContact CD1-CB 4.49Å; F659-S676 WeakPolarHBondContact CB-O 3.44Å; F659-P677 CarbonylContact C-O 3.56Å; F659-P677 WeakPolarHBondContact CA-O 3.01Å; F659-P677 WeakPolarHBondContact CB-O 3.37Å
660G80.6Confident82Confident5 Ų561.7 Ų61.75%0.05239%0.386CS..SBendtrans86.7-166.6173.800000113.5G644 C663 P677G644-G660 PolarHBondContact N-O 3.32Å; G660-C663 PolarHBondContact O-N 3.17Å; G660-P677 PolarHBondContact N-O 2.99Å
661Q81.6Confident81.7Confident85 Ų8565 Ų6540%0.39740%0.404SS..G310 helixtrans-64.9132.4175.2-171.3162.2-0.300110.2E640 C663 A664E640-Q661 PolarHBondContact OE1-NE2 3.23Å; Q661-C663 PolarHBondContact O-N 3.14Å; Q661-A664 PolarHBondContact O-N 3.22Å
662D77Confident81.4Confident88 Ų8867.3 Ų67.347%0.47142%0.416SS..G310 helixtrans49.619.8-172.4-62.4-47.8000115.4A664D662-A664 PolarHBondContact O-N 3.28Å
663C83.1Confident80.9Confident12 Ų1262.3 Ų62.38%0.08140%0.396CS..G310 helixtrans59.125-179-46.40000114.4S646 C654 H658 F659 G660 Q661 Q665S646-C663 PolarHBondContact OG-SG 3.26Å; C654-C663 WeakPolarHBondContact CA-SG 3.49Å; C654-C663 HydrophobicContact CB-CB 3.68Å; C654-C663 WeakPolarHBondContact CB-SG 3.41Å; C654-C663 WeakPolarHBondContact SG-CA 3.44Å; C654-C663 WeakPolarHBondContact SG-CB 3.37Å; C654-C663 CovalentContact SG-SG 2.03Å; C654-C663 PolarHBondContact SG-SG 3.17Å; H658-C663 HydrophobicContact CB-CB 4.11Å; H658-C663 PolarHBondContact ND1-O 3.4Å; H658-C663 VanDerWaalsContact ND1-O 3.1Å; F659-C663 CarbonylContact O-C 3.49Å; F659-C663 WeakPolarHBondContact O-CA 3.3Å; G660-C663 PolarHBondContact O-N 3.17Å; Q661-C663 PolarHBondContact O-N 3.14Å; C663-Q665 VanDerWaalsContact C-N 3.26Å; C663-Q665 PolarHBondContact O-N 3.4Å
664A82Confident81Confident85 Ų8561.6 Ų61.670%0.70239%0.392SS*.  trans-70.5-16.1-172.800000114.4Q661 D662Q661-A664 PolarHBondContact O-N 3.22Å; D662-A664 PolarHBondContact O-N 3.28Å
665Q82.2Confident81Confident107 Ų10762.5 Ų62.550%0.540%0.398SS..EExtended strand (participates in β ladder)trans-101.8142-174.8-52.2-17131.100111.4H658 F659 C663H658-Q665 CarbonylContact C-O 3.5Å; H658-Q665 VanDerWaalsContact CA-O 3.29Å; H658-Q665 WeakPolarHBondContact CA-O 3.08Å; F659-Q665 HydrophobicContact CD1-CB 3.8Å; F659-Q665 WeakPolarHBondContact CD1-O 3.35Å; F659-Q665 HydrophobicContact CD2-CB 4.07Å; F659-Q665 HydrophobicContact CE1-CB 3.51Å; F659-Q665 HydrophobicContact CE2-CB 3.8Å; F659-Q665 HydrophobicContact CE2-CG 4.35Å; F659-Q665 VanDerWaalsContact CE2-OE1 3.23Å; F659-Q665 HydrophobicContact CG-CB 4.09Å; F659-Q665 HydrophobicContact CZ-CB 3.51Å; F659-Q665 HydrophobicContact CZ-CG 4.37Å; F659-Q665 VanDerWaalsContact CZ-OE1 3.27Å; F659-Q665 PolarHBondContact N-O 3.27Å; F659-Q665 WeakPolarHBondContact O-CB 3.4Å; F659-Q665 PolarHBondContact O-N 2.92Å; F659-Q665 VanDerWaalsContact O-N 3.12Å; C663-Q665 VanDerWaalsContact C-N 3.26Å; C663-Q665 PolarHBondContact O-N 3.4Å
666L84.1Confident81.1Confident117 Ų11760.6 Ų60.661%0.61338%0.38SS*.EExtended strand (participates in β ladder)trans-98125.2-177.6-169.777.3000111.2G657G657-L666 WeakPolarHBondContact O-CD1 3.47Å
667C82.6Confident81.3Confident19 Ų1958.5 Ų58.513%0.12835%0.351CS..PPolyproline II helixtrans-64.5142176.6-60.80000112G657 F659 C675G657-C667 WeakPolarHBondContact O-CB 3.47Å; G657-C667 PolarHBondContact O-N 2.87Å; G657-C667 PolarHBondContact O-SG 3Å; G657-C667 VanDerWaalsContact O-SG 3.41Å; F659-C667 HydrophobicContact CD1-CB 4.49Å; C667-C675 HydrophobicContact CB-CB 3.54Å; C667-C675 WeakPolarHBondContact CB-SG 3.48Å; C667-C675 WeakPolarHBondContact SG-CB 3.05Å; C667-C675 CovalentContact SG-SG 2.02Å; C667-C675 PolarHBondContact SG-SG 3.33Å
668S83.5Confident81.6Confident97 Ų9761.8 Ų61.868%0.67836%0.361SS*.  trans-115.642.6-180-63.20000112.5D692S668-D692 WeakPolarHBondContact O-CB 3.05Å
669C83.8Confident81.7Confident34 Ų3462.7 Ų62.723%0.2337%0.368CS..  trans-86.5117.4-177.4-49.80000111.5G673 C682C669-G673 VanDerWaalsContact CB-O 3.25Å; C669-G673 WeakPolarHBondContact CB-O 3.41Å; C669-C682 WeakPolarHBondContact CA-SG 2.96Å; C669-C682 HydrophobicContact CB-CB 3.79Å; C669-C682 WeakPolarHBondContact CB-SG 2.98Å; C669-C682 VanDerWaalsContact SG-CA 3.56Å; C669-C682 WeakPolarHBondContact SG-CB 3.23Å; C669-C682 CovalentContact SG-SG 2.04Å; C669-C682 PolarHBondContact SG-SG 3.02Å
670A79.6Confident81.2Confident38 Ų3861.7 Ų61.731%0.31437%0.368SS..  trans-83.7174.9172.800000111.9N672 G673 D692A670-N672 PolarHBondContact O-N 3.06Å; A670-N672 VanDerWaalsContact O-N 3.08Å; A670-G673 PolarHBondContact O-N 2.79Å; A670-D692 VanDerWaalsContact CB-O 3.29Å; A670-D692 WeakPolarHBondContact CB-O 2.98Å; A670-D692 PolarHBondContact N-O 3.41Å
671N76.4Confident81.3Confident70 Ų7064.2 Ų64.237%0.37439%0.385SS..THydrogen-bonded Turntrans5040.1171-59.2-44.6000114.3G673 W688 C693N671-G673 PolarHBondContact O-N 2.03Å; N671-W688 HydrophobicContact CB-CD2 3.98Å; N671-W688 HydrophobicContact CB-CE3 4.29Å; N671-W688 HydrophobicContact CB-CG 4.31Å; N671-W688 HydrophobicContact CB-CZ2 4.46Å; N671-W688 WeakPolarHBondContact ND2-CZ3 3.27Å; N671-C693 PolarHBondContact ND2-O 3.09Å
672N76.8Confident81.5Confident140 Ų14061.3 Ų61.375%0.74937%0.373SS*.THydrogen-bonded Turntrans63.712.7179.3-141.641.2000115.4A670 F685A670-N672 PolarHBondContact O-N 3.06Å; A670-N672 VanDerWaalsContact O-N 3.08Å; N672-F685 WeakPolarHBondContact O-CD2 3.03Å; N672-F685 WeakPolarHBondContact O-CE2 3.47Å
673G74.6Confident81.8Confident11 Ų1163.9 Ų63.911%0.11338%0.383CS..PPolyproline II helixtrans-58.2134.5179.100000113.1C669 A670 N671 Q683C669-G673 VanDerWaalsContact CB-O 3.25Å; C669-G673 WeakPolarHBondContact CB-O 3.41Å; A670-G673 PolarHBondContact O-N 2.79Å; N671-G673 PolarHBondContact O-N 2.03Å; G673-Q683 CarbonylContact C-O 3.46Å; G673-Q683 WeakPolarHBondContact CA-O 3.03Å
674T82.7Confident81.8Confident76 Ų7664 Ų6447%0.46638%0.383SS..EExtended strand (participates in β ladder)trans-81.4125.9-178.343.50000111Q683T674-Q683 PolarHBondContact N-O 3.46Å; T674-Q683 PolarHBondContact O-N 2.02Å
675C85.2Confident81.7Confident34 Ų3464.5 Ų64.523%0.2337%0.37CS..EExtended strand (participates in β ladder)trans-83.7136.5179-169.60000112.2C667C667-C675 HydrophobicContact CB-CB 3.54Å; C667-C675 WeakPolarHBondContact CB-SG 3.48Å; C667-C675 WeakPolarHBondContact SG-CB 3.05Å; C667-C675 CovalentContact SG-SG 2.02Å; C667-C675 PolarHBondContact SG-SG 3.33Å
676S82.8Confident81.7Confident30 Ų3061.8 Ų61.821%0.2136%0.362CS..PPolyproline II helixtrans-69125.3165.3167.40000110.5F659 I678 D679 G680 S681F659-S676 WeakPolarHBondContact CB-O 3.44Å; S676-I678 PolarHBondContact O-N 2.7Å; S676-I678 PolarHBondContact OG-N 2.72Å; S676-D679 WeakPolarHBondContact CB-OD1 3.42Å; S676-D679 PolarHBondContact OG-OD1 3.14Å; S676-G680 WeakPolarHBondContact O-CA 3.31Å; S676-G680 PolarHBondContact O-N 3.22Å; S676-S681 WeakPolarHBondContact CB-O 3Å; S676-S681 VanDerWaalsContact CB-OG 3.24Å; S676-S681 WeakPolarHBondContact CB-OG 3.47Å; S676-S681 PolarHBondContact N-O 2.77Å
677P80.9Confident81.5Confident40 Ų4056.5 Ų56.526%0.2634%0.336SS..THydrogen-bonded Turntrans-70.1-19.6178.829.5-35.1000112.7G644 V653 C654 F659 G660G644-P677 WeakPolarHBondContact CA-O 3.36Å; G644-P677 PolarHBondContact N-O 3.47Å; V653-P677 HydrophobicContact CG1-CB 4.3Å; V653-P677 HydrophobicContact CG1-CG 4.18Å; C654-P677 HydrophobicContact CB-CB 3.76Å; F659-P677 CarbonylContact C-O 3.56Å; F659-P677 WeakPolarHBondContact CA-O 3.01Å; F659-P677 WeakPolarHBondContact CB-O 3.37Å; G660-P677 PolarHBondContact N-O 2.99Å
678I82.3Confident81.6Confident99 Ų9959.8 Ų59.851%0.50835%0.346SS..THydrogen-bonded Turntrans-79.6-51.1-174-56.3178.4000110.8P643 S676P643-I678 HydrophobicContact CB-CG2 4.12Å; S676-I678 PolarHBondContact O-N 2.7Å; S676-I678 PolarHBondContact OG-N 2.72Å
679D85.3Confident81.6Confident95 Ų9557.8 Ų57.851%0.50833%0.327SS..THydrogen-bonded Turntrans-125.8-1.9-167.372.6-27.7000114.3S676 S681S676-D679 WeakPolarHBondContact CB-OD1 3.42Å; S676-D679 PolarHBondContact OG-OD1 3.14Å; D679-S681 VanDerWaalsContact CG-OG 3.31Å; D679-S681 PolarHBondContact O-N 2.9Å; D679-S681 WeakPolarHBondContact OD1-CB 3.37Å; D679-S681 PolarHBondContact OD1-N 3.03Å; D679-S681 PolarHBondContact OD1-OG 3.48Å; D679-S681 WeakPolarHBondContact OD2-CB 3.49Å; D679-S681 PolarHBondContact OD2-OG 2.03Å
680G78.6Confident81.2Confident14 Ų1457.5 Ų57.514%0.14433%0.329CS..  trans77.36.7178.400000114.7S676S676-G680 WeakPolarHBondContact O-CA 3.31Å; S676-G680 PolarHBondContact O-N 3.22Å
681S83.1Confident81.2Confident58 Ų5864.5 Ų64.541%0.40635%0.352SS..  trans-65.2133.3178.858.90000111.6S676 D679S676-S681 WeakPolarHBondContact CB-O 3Å; S676-S681 VanDerWaalsContact CB-OG 3.24Å; S676-S681 WeakPolarHBondContact CB-OG 3.47Å; S676-S681 PolarHBondContact N-O 2.77Å; D679-S681 VanDerWaalsContact CG-OG 3.31Å; D679-S681 PolarHBondContact O-N 2.9Å; D679-S681 WeakPolarHBondContact OD1-CB 3.37Å; D679-S681 PolarHBondContact OD1-N 3.03Å; D679-S681 PolarHBondContact OD1-OG 3.48Å; D679-S681 WeakPolarHBondContact OD2-CB 3.49Å; D679-S681 PolarHBondContact OD2-OG 2.03Å
682C84.8Confident81.5Confident23 Ų2363.3 Ų63.316%0.15535%0.346CS..EExtended strand (participates in β ladder)trans-90.9115.7-179.8-61.40000111C669 C684 K691C669-C682 WeakPolarHBondContact CA-SG 2.96Å; C669-C682 HydrophobicContact CB-CB 3.79Å; C669-C682 WeakPolarHBondContact CB-SG 2.98Å; C669-C682 VanDerWaalsContact SG-CA 3.56Å; C669-C682 WeakPolarHBondContact SG-CB 3.23Å; C669-C682 CovalentContact SG-SG 2.04Å; C669-C682 PolarHBondContact SG-SG 3.02Å; C682-C684 PolarHBondContact O-N 2.86Å; C682-K691 WeakPolarHBondContact CB-O 3.48Å; C682-K691 PolarHBondContact SG-O 2.03Å
683Q82.9Confident81.8Confident142 Ų14256.7 Ų56.766%0.66431%0.311SS*.EExtended strand (participates in β ladder)trans-83.5111.4168.9-175.3175.912.700109.4G673 T674G673-Q683 CarbonylContact C-O 3.46Å; G673-Q683 WeakPolarHBondContact CA-O 3.03Å; T674-Q683 PolarHBondContact N-O 3.46Å; T674-Q683 PolarHBondContact O-N 2.02Å
684C83.6Confident82.2Confident15 Ų1558.8 Ų58.810%0.10132%0.323CS..PPolyproline II helixtrans-80.5141.2-174.2-52.60000112.9C682 W688 C693C682-C684 PolarHBondContact O-N 2.86Å; C684-W688 HydrophobicContact CB-CB 4.16Å; C684-W688 WeakPolarHBondContact CB-O 3.04Å; C684-C693 WeakPolarHBondContact CA-SG 3.15Å; C684-C693 HydrophobicContact CB-CB 3.74Å; C684-C693 WeakPolarHBondContact CB-SG 3.49Å; C684-C693 WeakPolarHBondContact SG-CA 3.25Å; C684-C693 WeakPolarHBondContact SG-CB 3.15Å; C684-C693 CovalentContact SG-SG 2.04Å; C684-C693 PolarHBondContact SG-SG 3.43Å
685F80.4Confident82.2Confident95 Ų9560.8 Ų60.842%0.41733%0.328SS..PPolyproline II helixtrans-63.1156.3168-88.4-102.5000111N672 W688N672-F685 WeakPolarHBondContact O-CD2 3.03Å; N672-F685 WeakPolarHBondContact O-CE2 3.47Å; F685-W688 PolarHBondContact O-N 2.84Å; F685-W688 VanDerWaalsContact O-N 3.17Å
686P82.1Confident82Confident50 Ų5062.3 Ų62.333%0.32534%0.342SS..THydrogen-bonded Turntrans-52.6140.5177.7-26.235.7000112.9E721P686-E721 HydrophobicContact CB-CG 4.09Å; P686-E721 WeakPolarHBondContact CB-O 3.24Å
687G80.3Confident82.2Confident7 Ų761.7 Ų61.77%0.07234%0.338CS..THydrogen-bonded Turntrans88.1-6.7-174.300000115.4A696 C697 G703 A720G687-A696 CarbonylContact O-C 3.49Å; G687-A696 WeakPolarHBondContact O-CA 3.27Å; G687-C697 VanDerWaalsContact CA-SG 3.5Å; G687-C697 PolarHBondContact O-N 3.02Å; G687-C697 PolarHBondContact O-SG 2.88Å; G687-C697 VanDerWaalsContact O-SG 3.41Å; G687-G703 PolarHBondContact N-O 3.46Å; G687-G703 VanDerWaalsContact N-O 3.1Å; G687-A720 VanDerWaalsContact CA-O 3.28Å; G687-A720 WeakPolarHBondContact CA-O 3Å; G687-A720 PolarHBondContact N-O 3.39Å
688W83.9Confident82.4Confident88 Ų8862.8 Ų62.833%0.33335%0.345SS..EExtended strand (participates in β ladder)trans-123.2149.9-177.8-56.791000113.6N671 C684 F685 Q695 A696 A705N671-W688 HydrophobicContact CB-CD2 3.98Å; N671-W688 HydrophobicContact CB-CE3 4.29Å; N671-W688 HydrophobicContact CB-CG 4.31Å; N671-W688 HydrophobicContact CB-CZ2 4.46Å; N671-W688 WeakPolarHBondContact ND2-CZ3 3.27Å; C684-W688 HydrophobicContact CB-CB 4.16Å; C684-W688 WeakPolarHBondContact CB-O 3.04Å; F685-W688 PolarHBondContact O-N 2.84Å; F685-W688 VanDerWaalsContact O-N 3.17Å; W688-Q695 CarbonylContact C-O 3.42Å; W688-Q695 VanDerWaalsContact CA-O 3.32Å; W688-Q695 WeakPolarHBondContact CA-O 3.24Å; W688-A696 HydrophobicContact CE3-CB 4.39Å; W688-A696 HydrophobicContact CZ3-CB 4.23Å; W688-A705 WeakPolarHBondContact O-CA 3.43Å; W688-A705 PolarHBondContact O-N 2.77Å
689I82.6Confident82.3Confident55 Ų5564.5 Ų64.528%0.28236%0.363SS..EExtended strand (participates in β ladder)trans-148.3171.5-176.7-164.5167.1000110.7C693 Q695 A705 C706I689-C693 CarbonylContact O-C 3.25Å; I689-C693 WeakPolarHBondContact O-CA 3.18Å; I689-Q695 HydrophobicContact CG2-CB 4.02Å; I689-Q695 PolarHBondContact N-O 2.95Å; I689-Q695 WeakPolarHBondContact O-CB 3.2Å; I689-Q695 PolarHBondContact O-N 3.37Å; I689-Q695 VanDerWaalsContact O-N 3.16Å; I689-A705 WeakPolarHBondContact CD1-O 3.04Å; I689-C706 HydrophobicContact CD1-CB 4.15Å
690G77.4Confident82.1Confident27 Ų2761.3 Ų61.328%0.27835%0.352SS..SBendtrans98.4157.1-176.400000111.8D692 C693G690-D692 PolarHBondContact O-N 2.7Å; G690-C693 PolarHBondContact O-N 2.94Å
691K77.6Confident82.5Confident185 Ų18564.8 Ų64.880%0.80436%0.363SS*.THydrogen-bonded Turntrans-56.7-21-17761.4173.5-176.21700114.9C682C682-K691 WeakPolarHBondContact CB-O 3.48Å; C682-K691 PolarHBondContact SG-O 2.03Å
692D82.9Confident82.6Confident46 Ų4665.5 Ų65.525%0.24636%0.357CS..THydrogen-bonded Turntrans-1216.9-176.95413000111.7S668 A670 G690 S694S668-D692 WeakPolarHBondContact O-CB 3.05Å; A670-D692 VanDerWaalsContact CB-O 3.29Å; A670-D692 WeakPolarHBondContact CB-O 2.98Å; A670-D692 PolarHBondContact N-O 3.41Å; G690-D692 PolarHBondContact O-N 2.7Å; D692-S694 VanDerWaalsContact CG-OG 3.28Å; D692-S694 PolarHBondContact O-N 2.95Å; D692-S694 VanDerWaalsContact O-N 3.12Å; D692-S694 VanDerWaalsContact OD1-CB 3.22Å; D692-S694 WeakPolarHBondContact OD1-CB 3Å; D692-S694 PolarHBondContact OD1-N 2.82Å; D692-S694 PolarHBondContact OD1-OG 2.04Å; D692-S694 PolarHBondContact OD2-OG 2.77Å
693C82.9Confident82.4Confident1 Ų164.4 Ų64.41%0.00735%0.35CS..SBendtrans5621.2-175-50.20000115.2N671 C684 I689 G690 Q695N671-C693 PolarHBondContact ND2-O 3.09Å; C684-C693 WeakPolarHBondContact CA-SG 3.15Å; C684-C693 HydrophobicContact CB-CB 3.74Å; C684-C693 WeakPolarHBondContact CB-SG 3.49Å; C684-C693 WeakPolarHBondContact SG-CA 3.25Å; C684-C693 WeakPolarHBondContact SG-CB 3.15Å; C684-C693 CovalentContact SG-SG 2.04Å; C684-C693 PolarHBondContact SG-SG 3.43Å; I689-C693 CarbonylContact O-C 3.25Å; I689-C693 WeakPolarHBondContact O-CA 3.18Å; G690-C693 PolarHBondContact O-N 2.94Å; C693-Q695 VanDerWaalsContact C-N 3.33Å; C693-Q695 PolarHBondContact O-N 3.33Å
694S84.3Confident82.1Confident54 Ų5460.8 Ų60.838%0.37834%0.339SS..  trans-74.9-17.2-177.862.80000114.5D692D692-S694 VanDerWaalsContact CG-OG 3.28Å; D692-S694 PolarHBondContact O-N 2.95Å; D692-S694 VanDerWaalsContact O-N 3.12Å; D692-S694 VanDerWaalsContact OD1-CB 3.22Å; D692-S694 WeakPolarHBondContact OD1-CB 3Å; D692-S694 PolarHBondContact OD1-N 2.82Å; D692-S694 PolarHBondContact OD1-OG 2.04Å; D692-S694 PolarHBondContact OD2-OG 2.77Å
695Q83.1Confident81.7Confident119 Ų11962.8 Ų62.856%0.55636%0.356SS*.EExtended strand (participates in β ladder)trans-106.9135.8-169.5-52.9-177.6600110.9W688 I689 C693W688-Q695 CarbonylContact C-O 3.42Å; W688-Q695 VanDerWaalsContact CA-O 3.32Å; W688-Q695 WeakPolarHBondContact CA-O 3.24Å; I689-Q695 HydrophobicContact CG2-CB 4.02Å; I689-Q695 PolarHBondContact N-O 2.95Å; I689-Q695 WeakPolarHBondContact O-CB 3.2Å; I689-Q695 PolarHBondContact O-N 3.37Å; I689-Q695 VanDerWaalsContact O-N 3.16Å; C693-Q695 VanDerWaalsContact C-N 3.33Å; C693-Q695 PolarHBondContact O-N 3.33Å
696A81.3Confident81.8Confident65 Ų6558.6 Ų58.654%0.53734%0.339SS..EExtended strand (participates in β ladder)trans-77.2158.9172.300000111.3G687 W688G687-A696 CarbonylContact O-C 3.49Å; G687-A696 WeakPolarHBondContact O-CA 3.27Å; W688-A696 HydrophobicContact CE3-CB 4.39Å; W688-A696 HydrophobicContact CZ3-CB 4.23Å
697C85.3Confident81.8Confident18 Ų1864.1 Ų64.112%0.12236%0.358CS..PPolyproline II helixtrans-58.7141.5-178.6-68.80000114G687 F701 C706 A720G687-C697 VanDerWaalsContact CA-SG 3.5Å; G687-C697 PolarHBondContact O-N 3.02Å; G687-C697 PolarHBondContact O-SG 2.88Å; G687-C697 VanDerWaalsContact O-SG 3.41Å; C697-F701 WeakPolarHBondContact CB-O 3.5Å; C697-C706 WeakPolarHBondContact CA-SG 3.01Å; C697-C706 HydrophobicContact CB-CB 3.8Å; C697-C706 WeakPolarHBondContact CB-SG 3.26Å; C697-C706 WeakPolarHBondContact SG-CB 3.36Å; C697-C706 CovalentContact SG-SG 2.02Å; C697-C706 PolarHBondContact SG-SG 3.11Å; C697-A720 HydrophobicContact CB-CB 3.95Å
698P84.8Confident81.8Confident63 Ų6367.7 Ų67.741%0.40937%0.373SS..PPolyproline II helixtrans-59.2147.2169.4-2333.9000112G700 F701P698-G700 PolarHBondContact O-N 3.45Å; P698-F701 HydrophobicContact CB-CD2 4.23Å; P698-F701 PolarHBondContact O-N 2.04Å; P698-F701 VanDerWaalsContact O-N 3.08Å
699P81.6Confident81.8Confident134 Ų13467.8 Ų67.887%0.8738%0.383SS*.THydrogen-bonded Turntrans-55.2127177.8-2634.7000112.4
700G80.3Confident82Confident28 Ų2866.2 Ų66.229%0.28938%0.377SS..THydrogen-bonded Turntrans92.86.3-176.800000115.1P698 C710P698-G700 PolarHBondContact O-N 3.45Å; G700-C710 PolarHBondContact O-N 3.05Å; G700-C710 PolarHBondContact O-SG 3.08Å
701F86.6Confident82.3Confident87 Ų8768.4 Ų68.438%0.38239%0.388SS..EExtended strand (participates in β ladder)trans-128.9149.3174-64.5-93.7000111.7C697 P698 C706 H708 T709C697-F701 WeakPolarHBondContact CB-O 3.5Å; P698-F701 HydrophobicContact CB-CD2 4.23Å; P698-F701 PolarHBondContact O-N 2.04Å; P698-F701 VanDerWaalsContact O-N 3.08Å; F701-C706 HydrophobicContact CB-CB 4.01Å; F701-H708 CarbonylContact C-O 3.55Å; F701-H708 VanDerWaalsContact CA-O 3.31Å; F701-H708 WeakPolarHBondContact CA-O 3.47Å; F701-T709 HydrophobicContact CE1-CG2 4.36Å
702W87.1Confident82.7Confident73 Ų7360.8 Ų60.828%0.27736%0.358SS..EExtended strand (participates in β ladder)trans-150.9170.1-174.672.2-82.2000113.5C706 F707 H708 T709 C710 S719 A720 D722 G723W702-C706 CarbonylContact O-C 3.49Å; W702-C706 VanDerWaalsContact O-C 3.31Å; W702-C706 WeakPolarHBondContact O-CA 3.03Å; W702-F707 PolarHBondContact O-N 3.48Å; W702-H708 HydrophobicContact CD2-CB 3.88Å; W702-H708 VanDerWaalsContact CE2-CB 3.45Å; W702-H708 HydrophobicContact CG-CB 4.09Å; W702-H708 HydrophobicContact CZ2-CB 3.93Å; W702-H708 PolarHBondContact N-O 2.63Å; W702-H708 VanDerWaalsContact NE1-CB 3.33Å; W702-H708 PolarHBondContact O-N 3.19Å; W702-H708 VanDerWaalsContact O-N 3.11Å; W702-T709 PolarHBondContact NE1-O 2.86Å; W702-C710 VanDerWaalsContact CD1-SG 3.53Å; W702-S719 WeakPolarHBondContact CB-O 3.48Å; W702-A720 CarbonylContact C-O 3.55Å; W702-A720 WeakPolarHBondContact CA-O 3.46Å; W702-A720 WeakPolarHBondContact CB-O 3.03Å; W702-D722 VanDerWaalsContact CZ3-C 3.48Å; W702-D722 WeakPolarHBondContact CZ3-O 3.03Å; W702-G723 VanDerWaalsContact CE3-N 3.31Å
703G80.3Confident82.7Confident1 Ų163.3 Ų63.31%0.0137%0.368CS..SBendtrans86.5-171.4176.100000113.8G687 A705 C706 A720G687-G703 PolarHBondContact N-O 3.46Å; G687-G703 VanDerWaalsContact N-O 3.1Å; G703-A705 PolarHBondContact O-N 2.86Å; G703-C706 PolarHBondContact O-N 3.05Å; G703-C706 VanDerWaalsContact O-N 3.08Å; G703-A720 PolarHBondContact N-O 3.46Å
704P75.8Confident82.6Confident66 Ų6666.8 Ų66.843%0.42939%0.386SS..G310 helixtrans-63.6129.6179.627.3-34.1000110.5C706 F707P704-C706 PolarHBondContact O-N 3.03Å; P704-F707 PolarHBondContact O-N 3.45Å
705A74.9Confident82.2Confident56 Ų5667.6 Ų67.646%0.46340%0.403SS..G310 helixtrans50.523.6-172.100000114.4W688 I689 G703 F707W688-A705 WeakPolarHBondContact O-CA 3.43Å; W688-A705 PolarHBondContact O-N 2.77Å; I689-A705 WeakPolarHBondContact CD1-O 3.04Å; G703-A705 PolarHBondContact O-N 2.86Å; A705-F707 PolarHBondContact O-N 2.97Å
706C82.1Confident82.2Confident8 Ų862.6 Ų62.65%0.05438%0.382CS..G310 helixtrans56.928.7178.3-41.90000114.9I689 C697 F701 W702 G703 P704 H708I689-C706 HydrophobicContact CD1-CB 4.15Å; C697-C706 WeakPolarHBondContact CA-SG 3.01Å; C697-C706 HydrophobicContact CB-CB 3.8Å; C697-C706 WeakPolarHBondContact CB-SG 3.26Å; C697-C706 WeakPolarHBondContact SG-CB 3.36Å; C697-C706 CovalentContact SG-SG 2.02Å; C697-C706 PolarHBondContact SG-SG 3.11Å; F701-C706 HydrophobicContact CB-CB 4.01Å; W702-C706 CarbonylContact O-C 3.49Å; W702-C706 VanDerWaalsContact O-C 3.31Å; W702-C706 WeakPolarHBondContact O-CA 3.03Å; G703-C706 PolarHBondContact O-N 3.05Å; G703-C706 VanDerWaalsContact O-N 3.08Å; P704-C706 PolarHBondContact O-N 3.03Å; C706-H708 VanDerWaalsContact C-N 3.26Å; C706-H708 PolarHBondContact O-N 2.82Å
707F82.5Confident82.3Confident166 Ų16663.1 Ų63.173%0.72838%0.382SS*.  trans-65-25.2-173.5-176.1-101.1000114.1W702 P704 A705W702-F707 PolarHBondContact O-N 3.48Å; P704-F707 PolarHBondContact O-N 3.45Å; A705-F707 PolarHBondContact O-N 2.97Å
708H79.9Confident82.4Confident82 Ų8263.6 Ų63.638%0.3839%0.385SS..EExtended strand (participates in β ladder)trans-95.4128.1-175.2-59.8-66.3000111.8F701 W702 C706F701-H708 CarbonylContact C-O 3.55Å; F701-H708 VanDerWaalsContact CA-O 3.31Å; F701-H708 WeakPolarHBondContact CA-O 3.47Å; W702-H708 HydrophobicContact CD2-CB 3.88Å; W702-H708 VanDerWaalsContact CE2-CB 3.45Å; W702-H708 HydrophobicContact CG-CB 4.09Å; W702-H708 HydrophobicContact CZ2-CB 3.93Å; W702-H708 PolarHBondContact N-O 2.63Å; W702-H708 VanDerWaalsContact NE1-CB 3.33Å; W702-H708 PolarHBondContact O-N 3.19Å; W702-H708 VanDerWaalsContact O-N 3.11Å; C706-H708 VanDerWaalsContact C-N 3.26Å; C706-H708 PolarHBondContact O-N 2.82Å
709T85.8Confident82.4Confident90 Ų9062 Ų6255%0.55238%0.375SS*.EExtended strand (participates in β ladder)trans-76143.5170-44.30000110.7F701 W702F701-T709 HydrophobicContact CE1-CG2 4.36Å; W702-T709 PolarHBondContact NE1-O 2.86Å
710C85.2Confident82.4Confident22 Ų2257.3 Ų57.315%0.14935%0.348CS..PPolyproline II helixtrans-80.4120.4179.5-60.80000112.6G700 W702 C712 C718G700-C710 PolarHBondContact O-N 3.05Å; G700-C710 PolarHBondContact O-SG 3.08Å; W702-C710 VanDerWaalsContact CD1-SG 3.53Å; C710-C712 VanDerWaalsContact C-N 3.26Å; C710-C712 PolarHBondContact O-N 2.84Å; C710-C718 HydrophobicContact CB-CB 3.52Å; C710-C718 WeakPolarHBondContact CB-SG 2.93Å; C710-C718 WeakPolarHBondContact SG-CB 3.36Å; C710-C718 CovalentContact SG-SG 2.02Å; C710-C718 PolarHBondContact SG-SG 3.36Å
711S84.1Confident82.4Confident72 Ų7262.3 Ų62.350%0.50336%0.364SS..  trans-88.341.2178.6-56.90000113.3H713 F735S711-H713 PolarHBondContact O-CD2 2.82Å; S711-F735 WeakPolarHBondContact O-CD1 3.39Å
712C86.4Confident82.3Confident25 Ų2562.7 Ų62.717%0.16937%0.37CS..  trans-90.4126.3-177.6-54.30000111.1C710 A716 C725C710-C712 VanDerWaalsContact C-N 3.26Å; C710-C712 PolarHBondContact O-N 2.84Å; C712-A716 HydrophobicContact CB-CB 4.01Å; C712-A716 WeakPolarHBondContact CB-O 3.16Å; C712-C725 WeakPolarHBondContact CA-SG 3.45Å; C712-C725 HydrophobicContact CB-CB 3.83Å; C712-C725 WeakPolarHBondContact CB-SG 3.48Å; C712-C725 VanDerWaalsContact SG-CA 3.53Å; C712-C725 WeakPolarHBondContact SG-CB 3.16Å; C712-C725 CovalentContact SG-SG 2.04Å; C712-C725 PolarHBondContact SG-SG 3.36Å
713H82.1Confident82Confident99 Ų9959.8 Ų59.846%0.45836%0.362SS..  trans-104.3174.8-177.2-65.5-81.9000112.9S711 G715 A716 F735 T737S711-H713 PolarHBondContact O-CD2 2.82Å; H713-G715 VanDerWaalsContact C-N 3.25Å; H713-G715 PolarHBondContact O-N 2.92Å; H713-A716 VanDerWaalsContact O-CB 3.24Å; H713-A716 WeakPolarHBondContact O-CB 3.46Å; H713-A716 PolarHBondContact O-N 3.49Å; H713-A716 VanDerWaalsContact O-N 3.12Å; H713-F735 PolarHBondContact N-O 3.36Å; H713-T737 HydrophobicContact CB-CG2 3.82Å; H713-T737 VanDerWaalsContact CD2-CG2 3.5Å; H713-T737 WeakPolarHBondContact CD2-CG2 3.43Å
714N80.6Confident82.2Confident74 Ų7461.6 Ų61.640%0.39638%0.377SS..THydrogen-bonded Turntrans56.531.6176.4-59.8-52.3000115.2A716 T728 W731 C736N714-A716 VanDerWaalsContact C-N 3.32Å; N714-T728 WeakPolarHBondContact O-CG2 3.41Å; N714-T728 PolarHBondContact O-OG1 3.45Å; N714-W731 HydrophobicContact CB-CD2 4.01Å; N714-W731 HydrophobicContact CB-CG 4.05Å; N714-W731 WeakPolarHBondContact ND2-CZ3 2.98Å; N714-C736 PolarHBondContact ND2-O 3Å
715G76.7Confident82.7Confident71 Ų7159.6 Ų59.673%0.73236%0.364SS*.THydrogen-bonded Turntrans77.812.4179.500000114.8H713 T728H713-G715 VanDerWaalsContact C-N 3.25Å; H713-G715 PolarHBondContact O-N 2.92Å; G715-T728 WeakPolarHBondContact O-CG2 3.39Å
716A82.4Confident83.2Confident14 Ų1462 Ų6212%0.11637%0.366CS..  trans-70.5146.3172.800000112C712 H713 N714 H726 C736C712-A716 HydrophobicContact CB-CB 4.01Å; C712-A716 WeakPolarHBondContact CB-O 3.16Å; H713-A716 VanDerWaalsContact O-CB 3.24Å; H713-A716 WeakPolarHBondContact O-CB 3.46Å; H713-A716 PolarHBondContact O-N 3.49Å; H713-A716 VanDerWaalsContact O-N 3.12Å; N714-A716 VanDerWaalsContact C-N 3.32Å; A716-H726 WeakPolarHBondContact CA-O 3.31Å; A716-H726 VanDerWaalsContact CB-O 3.29Å; A716-H726 WeakPolarHBondContact CB-O 3.32Å; A716-C736 HydrophobicContact CB-CB 3.74Å; A716-C736 WeakPolarHBondContact CB-SG 3.29Å
717S83.9Confident83.5Confident77 Ų7762.3 Ų62.354%0.53837%0.368SS..EExtended strand (participates in β ladder)trans-106.1146.6175.156.10000111.2H726S717-H726 PolarHBondContact N-O 2.04Å; S717-H726 WeakPolarHBondContact O-CB 3.2Å; S717-H726 PolarHBondContact O-N 2.94Å
718C86.9Confident83.6Confident27 Ų2756.2 Ų56.218%0.18234%0.344CS..EExtended strand (participates in β ladder)trans-88.4156.217450.90000113.4C710 A724C710-C718 HydrophobicContact CB-CB 3.52Å; C710-C718 WeakPolarHBondContact CB-SG 2.93Å; C710-C718 WeakPolarHBondContact SG-CB 3.36Å; C710-C718 CovalentContact SG-SG 2.02Å; C710-C718 PolarHBondContact SG-SG 3.36Å; C718-A724 CarbonylContact C-O 3.55Å; C718-A724 WeakPolarHBondContact CA-O 3.34Å
719S85.7Confident83.9Confident29 Ų2955.3 Ų55.320%0.20335%0.346CS..  trans-67.4142.8153.6163.80000110.8W702 E721 D722 G723 A724W702-S719 WeakPolarHBondContact CB-O 3.48Å; S719-E721 PolarHBondContact OG-N 3.16Å; S719-D722 WeakPolarHBondContact CB-OD1 3.43Å; S719-D722 PolarHBondContact OG-OD1 2.79Å; S719-G723 VanDerWaalsContact O-CA 3.26Å; S719-G723 WeakPolarHBondContact O-CA 3.39Å; S719-G723 PolarHBondContact O-N 3.28Å; S719-A724 PolarHBondContact N-O 3.19Å
720A81.4Confident83.7Confident36 Ų3651 Ų5130%0.29832%0.32SS..THydrogen-bonded Turntrans-78.3-22.5179.100000113.5G687 C697 W702 G703G687-A720 VanDerWaalsContact CA-O 3.28Å; G687-A720 WeakPolarHBondContact CA-O 3Å; G687-A720 PolarHBondContact N-O 3.39Å; C697-A720 HydrophobicContact CB-CB 3.95Å; W702-A720 CarbonylContact C-O 3.55Å; W702-A720 WeakPolarHBondContact CA-O 3.46Å; W702-A720 WeakPolarHBondContact CB-O 3.03Å; G703-A720 PolarHBondContact N-O 3.46Å
721E80.6Confident83.8Confident134 Ų13452.2 Ų52.263%0.62632%0.321SS*.THydrogen-bonded Turntrans-82.6-52.9-174.6-170.2178.4171.100111.3P686 S719P686-E721 HydrophobicContact CB-CG 4.09Å; P686-E721 WeakPolarHBondContact CB-O 3.24Å; S719-E721 PolarHBondContact OG-N 3.16Å
722D83.8Confident83.8Confident95 Ų9551 Ų5151%0.50831%0.31SS..THydrogen-bonded Turntrans-120.91-169.469.9-25.7000114W702 S719 A724W702-D722 VanDerWaalsContact CZ3-C 3.48Å; W702-D722 WeakPolarHBondContact CZ3-O 3.03Å; S719-D722 WeakPolarHBondContact CB-OD1 3.43Å; S719-D722 PolarHBondContact OG-OD1 2.79Å; D722-A724 PolarHBondContact O-N 3.46Å; D722-A724 PolarHBondContact OD1-N 2.03Å; D722-A724 WeakPolarHBondContact OD2-CB 3.43Å
723G81.4Confident83.5Confident11 Ų1150.9 Ų50.911%0.11331%0.314CS..  trans74.31.4176.900000115.4W702 S719 C725W702-G723 VanDerWaalsContact CE3-N 3.31Å; S719-G723 VanDerWaalsContact O-CA 3.26Å; S719-G723 WeakPolarHBondContact O-CA 3.39Å; S719-G723 PolarHBondContact O-N 3.28Å; G723-C725 PolarHBondContact O-N 2.7Å
724A84.6Confident83.4Confident40 Ų4052.7 Ų52.733%0.33133%0.326SS..  trans-59.7127.7-173.900000112.3C718 S719 D722C718-A724 CarbonylContact C-O 3.55Å; C718-A724 WeakPolarHBondContact CA-O 3.34Å; S719-A724 PolarHBondContact N-O 3.19Å; D722-A724 PolarHBondContact O-N 3.46Å; D722-A724 PolarHBondContact OD1-N 2.03Å; D722-A724 WeakPolarHBondContact OD2-CB 3.43Å
725C86.6Confident83.6Confident23 Ų2353.8 Ų53.816%0.15533%0.328CS..EExtended strand (participates in β ladder)trans-82.6121.1-175.7-620000112.8C712 G723 C727 L734 C736C712-C725 WeakPolarHBondContact CA-SG 3.45Å; C712-C725 HydrophobicContact CB-CB 3.83Å; C712-C725 WeakPolarHBondContact CB-SG 3.48Å; C712-C725 VanDerWaalsContact SG-CA 3.53Å; C712-C725 WeakPolarHBondContact SG-CB 3.16Å; C712-C725 CovalentContact SG-SG 2.04Å; C712-C725 PolarHBondContact SG-SG 3.36Å; G723-C725 PolarHBondContact O-N 2.7Å; C725-C727 PolarHBondContact O-N 2.73Å; C725-L734 WeakPolarHBondContact CB-O 3.5Å; C725-L734 PolarHBondContact SG-O 3.24Å; C725-C736 VanDerWaalsContact CB-SG 3.54Å
726H85.5Confident84Confident107 Ų10750.4 Ų50.450%0.49529%0.293SS..EExtended strand (participates in β ladder)trans-85.8103.3170.5-60.8-49.9000110.5A716 S717A716-H726 WeakPolarHBondContact CA-O 3.31Å; A716-H726 VanDerWaalsContact CB-O 3.29Å; A716-H726 WeakPolarHBondContact CB-O 3.32Å; S717-H726 PolarHBondContact N-O 2.04Å; S717-H726 WeakPolarHBondContact O-CB 3.2Å; S717-H726 PolarHBondContact O-N 2.94Å
727C87.1Confident84.1Confident14 Ų1453.1 Ų53.110%0.09531%0.308CS..PPolyproline II helixtrans-72147.5-171-56.10000115C725 W731 C736C725-C727 PolarHBondContact O-N 2.73Å; C727-W731 WeakPolarHBondContact CB-O 3.2Å; C727-C736 WeakPolarHBondContact CA-SG 3.42Å; C727-C736 HydrophobicContact CB-CB 3.76Å; C727-C736 WeakPolarHBondContact CB-SG 3.14Å; C727-C736 WeakPolarHBondContact SG-CA 3.45Å; C727-C736 WeakPolarHBondContact SG-CB 3.09Å; C727-C736 CovalentContact SG-SG 2.04Å; C727-C736 PolarHBondContact SG-SG 3.5Å
728T84.6Confident84.2Confident38 Ų3855.1 Ų55.123%0.23331%0.309CS..PPolyproline II helixtrans-74.7158.3169.450.10000111.2N714 G715 G730 W731N714-T728 WeakPolarHBondContact O-CG2 3.41Å; N714-T728 PolarHBondContact O-OG1 3.45Å; G715-T728 WeakPolarHBondContact O-CG2 3.39Å; T728-G730 PolarHBondContact O-N 3.37Å; T728-W731 PolarHBondContact O-N 3.28Å
729P86Confident84Confident64 Ų6461.8 Ų61.842%0.41633%0.33SS..THydrogen-bonded Turntrans-55.4132.6-177-27.536000114K747P729-K747 HydrophobicContact CG-CB 4.27Å
730G82.4Confident84Confident0 Ų061 Ų610%032%0.324CS..THydrogen-bonded Turntrans86.32.6-17900000115.7T728 C740 G746 H763T728-G730 PolarHBondContact O-N 3.37Å; G730-C740 VanDerWaalsContact C-SG 3.56Å; G730-C740 PolarHBondContact O-N 2.01Å; G730-G746 PolarHBondContact N-O 2.73Å; G730-H763 WeakPolarHBondContact CA-O 3.44Å; G730-H763 PolarHBondContact O-ND1 2.94Å
731W86.4Confident84.2Confident47 Ų4762.9 Ų62.918%0.17833%0.334CS..EExtended strand (participates in β ladder)trans-122.1151.9177.9-57.895.8000112.1N714 C727 T728 C736 Q738 R739 H763N714-W731 HydrophobicContact CB-CD2 4.01Å; N714-W731 HydrophobicContact CB-CG 4.05Å; N714-W731 WeakPolarHBondContact ND2-CZ3 2.98Å; C727-W731 WeakPolarHBondContact CB-O 3.2Å; T728-W731 PolarHBondContact O-N 3.28Å; W731-C736 HydrophobicContact CB-CB 4.5Å; W731-Q738 CarbonylContact C-O 3.5Å; W731-Q738 VanDerWaalsContact CA-O 3.27Å; W731-Q738 WeakPolarHBondContact CA-O 3.17Å; W731-R739 HydrophobicContact CE3-CG 4.1Å; W731-R739 HydrophobicContact CH2-CG 4.11Å; W731-R739 HydrophobicContact CZ3-CG 3.66Å; W731-H763 AromaticContact CZ2-CE1 3.94Å
732T84.6Confident83.9Confident45 Ų4561.2 Ų61.228%0.27634%0.343SS..EExtended strand (participates in β ladder)trans-156.6-176.2-176.7-168.70000111.3C736 Q738T732-C736 CarbonylContact O-C 3.58Å; T732-C736 WeakPolarHBondContact O-CA 3.41Å; T732-Q738 HydrophobicContact CG2-CB 4.18Å; T732-Q738 PolarHBondContact N-O 3.07Å; T732-Q738 WeakPolarHBondContact O-CB 3.01Å; T732-Q738 PolarHBondContact O-N 3.27Å; T732-Q738 VanDerWaalsContact O-N 3.11Å
733G80.4Confident83.7Confident23 Ų2359.1 Ų59.124%0.23734%0.339CS..SBendtrans78.5164.2-172.500000112.8F735 C736G733-F735 PolarHBondContact O-N 2.62Å; G733-C736 PolarHBondContact O-N 2.93Å
734L80.6Confident83.9Confident138 Ų13862.8 Ų62.872%0.72335%0.352SS*.THydrogen-bonded Turntrans-52.9-32-166.4-162.670000115.2C725C725-L734 WeakPolarHBondContact CB-O 3.5Å; C725-L734 PolarHBondContact SG-O 3.24Å
735F84.3Confident84.1Confident97 Ų9762.5 Ų62.543%0.42534%0.343SS..THydrogen-bonded Turntrans-111.410.3-179-55.7-63.3000113.6S711 H713 G733 T737S711-F735 WeakPolarHBondContact O-CD1 3.39Å; H713-F735 PolarHBondContact N-O 3.36Å; G733-F735 PolarHBondContact O-N 2.62Å; F735-T737 HydrophobicContact CB-CG2 4.11Å; F735-T737 PolarHBondContact O-N 2.69Å
736C85.9Confident83.8Confident0 Ų061.7 Ų61.70%034%0.339CS..SBendtrans56.727.1-175-520000114.8N714 A716 C725 C727 W731 T732 G733N714-C736 PolarHBondContact ND2-O 3Å; A716-C736 HydrophobicContact CB-CB 3.74Å; A716-C736 WeakPolarHBondContact CB-SG 3.29Å; C725-C736 VanDerWaalsContact CB-SG 3.54Å; C727-C736 WeakPolarHBondContact CA-SG 3.42Å; C727-C736 HydrophobicContact CB-CB 3.76Å; C727-C736 WeakPolarHBondContact CB-SG 3.14Å; C727-C736 WeakPolarHBondContact SG-CA 3.45Å; C727-C736 WeakPolarHBondContact SG-CB 3.09Å; C727-C736 CovalentContact SG-SG 2.04Å; C727-C736 PolarHBondContact SG-SG 3.5Å; W731-C736 HydrophobicContact CB-CB 4.5Å; T732-C736 CarbonylContact O-C 3.58Å; T732-C736 WeakPolarHBondContact O-CA 3.41Å; G733-C736 PolarHBondContact O-N 2.93Å
737T83.5Confident83.7Confident71 Ų7161.9 Ų61.944%0.43634%0.338SS..  trans-90.4-18.5179.949.70000113.6H713 F735H713-T737 HydrophobicContact CB-CG2 3.82Å; H713-T737 VanDerWaalsContact CD2-CG2 3.5Å; H713-T737 WeakPolarHBondContact CD2-CG2 3.43Å; F735-T737 HydrophobicContact CB-CG2 4.11Å; F735-T737 PolarHBondContact O-N 2.69Å
738Q85.1Confident83.3Confident118 Ų11866 Ų6655%0.55136%0.359SS*.EExtended strand (participates in β ladder)trans-88.2140.2-179.2-52.7-179.47.900109.8W731 T732W731-Q738 CarbonylContact C-O 3.5Å; W731-Q738 VanDerWaalsContact CA-O 3.27Å; W731-Q738 WeakPolarHBondContact CA-O 3.17Å; T732-Q738 HydrophobicContact CG2-CB 4.18Å; T732-Q738 PolarHBondContact N-O 3.07Å; T732-Q738 WeakPolarHBondContact O-CB 3.01Å; T732-Q738 PolarHBondContact O-N 3.27Å; T732-Q738 VanDerWaalsContact O-N 3.11Å
739R84.1Confident83.3Confident167 Ų16764.8 Ų64.863%0.6335%0.352SS*.EExtended strand (participates in β ladder)trans-75156.8169.8-60.4-179.4-176.9-175.52.4109.4W731 H763W731-R739 HydrophobicContact CE3-CG 4.1Å; W731-R739 HydrophobicContact CH2-CG 4.11Å; W731-R739 HydrophobicContact CZ3-CG 3.66Å; R739-H763 HydrophobicContact CB-CB 4.47Å; R739-H763 WeakPolarHBondContact CD-NE2 3Å
740C85.3Confident83.1Confident12 Ų1265 Ų658%0.08137%0.366CS..PPolyproline II helixtrans-54142.9172.6-71.90000112.2G730 F744 C749 H763G730-C740 VanDerWaalsContact C-SG 3.56Å; G730-C740 PolarHBondContact O-N 2.01Å; C740-F744 HydrophobicContact CB-CB 4.4Å; C740-F744 VanDerWaalsContact CB-O 3.26Å; C740-F744 WeakPolarHBondContact CB-O 3.37Å; C740-C749 WeakPolarHBondContact CA-SG 3.49Å; C740-C749 HydrophobicContact CB-CB 3.79Å; C740-C749 WeakPolarHBondContact CB-SG 3.47Å; C740-C749 WeakPolarHBondContact SG-CA 3.32Å; C740-C749 WeakPolarHBondContact SG-CB 3.37Å; C740-C749 CovalentContact SG-SG 2.04Å; C740-C749 PolarHBondContact SG-SG 2.84Å; C740-H763 HydrophobicContact CB-CB 4.33Å
741P85Confident83.2Confident77 Ų7772.8 Ų72.850%0.540%0.395SS..PPolyproline II helixtrans-56156.4177.7-2635000112.6A743 F744P741-A743 PolarHBondContact O-N 3.3Å; P741-F744 HydrophobicContact CB-CD2 4.2Å; P741-F744 PolarHBondContact O-N 3.28Å
742A74.6Confident83.3Confident98 Ų9874.9 Ų74.981%0.8141%0.413SS*.THydrogen-bonded Turntrans-53.6134.4175.700000110.8
743A78.9Confident83.3Confident52 Ų5273.4 Ų73.443%0.4340%0.404SS..THydrogen-bonded Turntrans72.911.1-169.700000117.6P741 V752 C753P741-A743 PolarHBondContact O-N 3.3Å; A743-V752 CarbonylContact O-C 3.59Å; A743-V752 WeakPolarHBondContact O-CA 3.24Å; A743-C753 PolarHBondContact O-N 3.07Å
744F86.6Confident83.5Confident87 Ų8778.7 Ų78.738%0.38242%0.423SS..EExtended strand (participates in β ladder)trans-126.9149.4174.2-64.7-92.9000113.5C740 P741 C749 R751 V752C740-F744 HydrophobicContact CB-CB 4.4Å; C740-F744 VanDerWaalsContact CB-O 3.26Å; C740-F744 WeakPolarHBondContact CB-O 3.37Å; P741-F744 HydrophobicContact CB-CD2 4.2Å; P741-F744 PolarHBondContact O-N 3.28Å; F744-C749 HydrophobicContact CB-CB 4.14Å; F744-C749 WeakPolarHBondContact CD1-O 3.03Å; F744-R751 CarbonylContact C-O 3.51Å; F744-R751 VanDerWaalsContact CA-O 3.3Å; F744-R751 WeakPolarHBondContact CA-O 3.36Å; F744-V752 HydrophobicContact CD1-CG2 4.19Å; F744-V752 HydrophobicContact CE1-CG2 3.81Å
745F87.8Confident83.8Confident35 Ų3573.6 Ų73.615%0.15440%0.398CS..EExtended strand (participates in β ladder)trans-151.1171.9-179.777.7-82.9000114C749 R751 H763 S765 G766F745-C749 CarbonylContact O-C 3.53Å; F745-R751 HydrophobicContact CD1-CB 3.79Å; F745-R751 VanDerWaalsContact CD1-O 3.3Å; F745-R751 WeakPolarHBondContact CD1-O 3.31Å; F745-R751 HydrophobicContact CD2-CB 4.34Å; F745-R751 HydrophobicContact CE1-CB 3.54Å; F745-R751 HydrophobicContact CE2-CB 4.14Å; F745-R751 HydrophobicContact CG-CB 4.2Å; F745-R751 HydrophobicContact CZ-CB 3.74Å; F745-R751 PolarHBondContact N-O 2.85Å; F745-R751 WeakPolarHBondContact O-CB 2.97Å; F745-R751 PolarHBondContact O-N 2.03Å; F745-H763 VanDerWaalsContact CA-O 3.26Å; F745-H763 WeakPolarHBondContact CA-O 3.27Å; F745-H763 WeakPolarHBondContact CB-O 3.44Å; F745-S765 VanDerWaalsContact CD2-C 3.5Å; F745-S765 WeakPolarHBondContact CE2-O 3.29Å; F745-G766 VanDerWaalsContact CD2-N 3.25Å
746G82.3Confident83.7Confident6 Ų673.9 Ų73.96%0.06240%0.401CS..SBendtrans83.3-168.9174.100000114.3G730 C749 H763G730-G746 PolarHBondContact N-O 2.73Å; G746-C749 PolarHBondContact O-N 3.03Å; G746-H763 PolarHBondContact N-O 3.42Å
747K81.8Confident83.3Confident110 Ų11077.5 Ų77.548%0.47842%0.42SS..G310 helixtrans-64.5137.5178.1-158.7-169.6173.2-80.20110.3P729 C749 G750P729-K747 HydrophobicContact CG-CB 4.27Å; K747-C749 PolarHBondContact O-N 3.03Å; K747-G750 PolarHBondContact O-N 3.48Å; K747-G750 VanDerWaalsContact O-N 3.14Å
748D80.2Confident82.8Confident100 Ų10076.4 Ų76.454%0.53542%0.423SS..G310 helixtrans5519.3179.8-41-50.3000113G750D748-G750 PolarHBondContact O-N 2.84Å; D748-G750 VanDerWaalsContact O-N 3.1Å
749C83.9Confident82.6Confident13 Ų1371.5 Ų71.59%0.08840%0.403CS..G310 helixtrans53.220.5-172.6-51.30000115.4C740 F744 F745 G746 K747 R751C740-C749 WeakPolarHBondContact CA-SG 3.49Å; C740-C749 HydrophobicContact CB-CB 3.79Å; C740-C749 WeakPolarHBondContact CB-SG 3.47Å; C740-C749 WeakPolarHBondContact SG-CA 3.32Å; C740-C749 WeakPolarHBondContact SG-CB 3.37Å; C740-C749 CovalentContact SG-SG 2.04Å; C740-C749 PolarHBondContact SG-SG 2.84Å; F744-C749 HydrophobicContact CB-CB 4.14Å; F744-C749 WeakPolarHBondContact CD1-O 3.03Å; F745-C749 CarbonylContact O-C 3.53Å; G746-C749 PolarHBondContact O-N 3.03Å; K747-C749 PolarHBondContact O-N 3.03Å; C749-R751 PolarHBondContact O-N 3.46Å
750G82.1Confident82.5Confident68 Ų6867.3 Ų67.370%0.70140%0.399SS*.  trans-73.511.5-170.500000116.6K747 D748K747-G750 PolarHBondContact O-N 3.48Å; K747-G750 VanDerWaalsContact O-N 3.14Å; D748-G750 PolarHBondContact O-N 2.84Å; D748-G750 VanDerWaalsContact O-N 3.1Å
751R83.8Confident82.5Confident164 Ų16468.2 Ų68.262%0.61941%0.405SS*.EExtended strand (participates in β ladder)trans-126.1133.1-179.3-57.7-176.7178.1-169.4-1.7111F744 F745 C749F744-R751 CarbonylContact C-O 3.51Å; F744-R751 VanDerWaalsContact CA-O 3.3Å; F744-R751 WeakPolarHBondContact CA-O 3.36Å; F745-R751 HydrophobicContact CD1-CB 3.79Å; F745-R751 VanDerWaalsContact CD1-O 3.3Å; F745-R751 WeakPolarHBondContact CD1-O 3.31Å; F745-R751 HydrophobicContact CD2-CB 4.34Å; F745-R751 HydrophobicContact CE1-CB 3.54Å; F745-R751 HydrophobicContact CE2-CB 4.14Å; F745-R751 HydrophobicContact CG-CB 4.2Å; F745-R751 HydrophobicContact CZ-CB 3.74Å; F745-R751 PolarHBondContact N-O 2.85Å; F745-R751 WeakPolarHBondContact O-CB 2.97Å; F745-R751 PolarHBondContact O-N 2.03Å; C749-R751 PolarHBondContact O-N 3.46Å
752V87.7Confident82.5Confident91 Ų9167.4 Ų67.455%0.55240%0.396SS*.EExtended strand (participates in β ladder)trans-88.2130.2-179.3-175.90000110.8A743 F744A743-V752 CarbonylContact O-C 3.59Å; A743-V752 WeakPolarHBondContact O-CA 3.24Å; F744-V752 HydrophobicContact CD1-CG2 4.19Å; F744-V752 HydrophobicContact CE1-CG2 3.81Å
753C85.3Confident82.8Confident14 Ų1464.1 Ų64.110%0.09536%0.364CS..  trans-69.6127.8172.8-62.90000111A743 C755 C761A743-C753 PolarHBondContact O-N 3.07Å; C753-C755 VanDerWaalsContact C-N 3.3Å; C753-C755 PolarHBondContact O-N 2.87Å; C753-C761 HydrophobicContact CB-CB 3.58Å; C753-C761 WeakPolarHBondContact CB-SG 3.16Å; C753-C761 WeakPolarHBondContact SG-CB 3.12Å; C753-C761 CovalentContact SG-SG 2.03Å; C753-C761 PolarHBondContact SG-SG 3.19Å
754Q86Confident83.1Confident135 Ų13565.6 Ų65.663%0.63136%0.364SS*.  trans-92.217.4-177.1-61.9-179.7-300113.6
755C85.8Confident83Confident30 Ų3064.8 Ų64.820%0.20337%0.37CS..  trans-70.9127.5-172.5-50.10000112.6C753 A759 C768C753-C755 VanDerWaalsContact C-N 3.3Å; C753-C755 PolarHBondContact O-N 2.87Å; C755-A759 HydrophobicContact CB-CB 4.12Å; C755-C768 WeakPolarHBondContact CA-SG 3.45Å; C755-C768 HydrophobicContact CB-CB 3.84Å; C755-C768 WeakPolarHBondContact CB-SG 3.35Å; C755-C768 WeakPolarHBondContact SG-CA 3.41Å; C755-C768 WeakPolarHBondContact SG-CB 3.35Å; C755-C768 CovalentContact SG-SG 2.04Å; C755-C768 PolarHBondContact SG-SG 3.29Å
756Q81.8Confident82.7Confident103 Ų10363.8 Ų63.848%0.48137%0.369SS..  trans-102.6175.9-176.4-55.2-172.116.400111.9G758 A759 H778Q756-G758 PolarHBondContact O-N 2.97Å; Q756-A759 VanDerWaalsContact O-CB 3.23Å; Q756-A759 WeakPolarHBondContact O-CB 3.27Å; Q756-A759 PolarHBondContact O-N 3.42Å; Q756-H778 PolarHBondContact N-O 3.5Å
757N77.8Confident82.8Confident77 Ų7770.8 Ų70.841%0.41240%0.397SS..THydrogen-bonded Turntrans52.631.5173.3-60.6-54.5000114.9A759 F774 C779N757-A759 VanDerWaalsContact C-N 3.27Å; N757-A759 PolarHBondContact O-N 3.02Å; N757-F774 HydrophobicContact CB-CD1 3.7Å; N757-F774 HydrophobicContact CB-CD2 4.32Å; N757-F774 HydrophobicContact CB-CE1 3.7Å; N757-F774 HydrophobicContact CB-CE2 4.34Å; N757-F774 HydrophobicContact CB-CG 4.01Å; N757-F774 HydrophobicContact CB-CZ 4.04Å; N757-F774 WeakPolarHBondContact ND2-CD1 3.35Å; N757-C779 PolarHBondContact ND2-O 3.32Å
758G73.5Confident83Confident48 Ų4866.2 Ų66.250%0.49538%0.379SS..THydrogen-bonded Turntrans71.315.3179.700000115.1Q756 R771Q756-G758 PolarHBondContact O-N 2.97Å; G758-R771 PolarHBondContact O-NE 2.97Å; G758-R771 PolarHBondContact O-NH2 3.1Å
759A80.1Confident83.2Confident15 Ų1564.8 Ų64.812%0.12437%0.374CS..  trans-61.8146.917400000112.2C755 Q756 N757 T769 C779C755-A759 HydrophobicContact CB-CB 4.12Å; Q756-A759 VanDerWaalsContact O-CB 3.23Å; Q756-A759 WeakPolarHBondContact O-CB 3.27Å; Q756-A759 PolarHBondContact O-N 3.42Å; N757-A759 VanDerWaalsContact C-N 3.27Å; N757-A759 PolarHBondContact O-N 3.02Å; A759-T769 WeakPolarHBondContact CA-O 3Å; A759-T769 WeakPolarHBondContact CB-O 3.02Å; A759-C779 HydrophobicContact CB-CB 3.61Å; A759-C779 WeakPolarHBondContact CB-SG 3.34Å
760S82.4Confident83.2Confident79 Ų7965.3 Ų65.355%0.55238%0.378SS*.EExtended strand (participates in β ladder)trans-88.3146.3179.4-169.10000111.1C768 T769S760-C768 CarbonylContact O-C 3.35Å; S760-C768 WeakPolarHBondContact O-CA 3.18Å; S760-T769 WeakPolarHBondContact CB-OG1 3.29Å; S760-T769 PolarHBondContact N-O 3.41Å; S760-T769 VanDerWaalsContact N-O 3.08Å; S760-T769 PolarHBondContact O-N 3.32Å; S760-T769 PolarHBondContact O-OG1 3.03Å
761C85.6Confident83.1Confident30 Ų3069.7 Ų69.720%0.20337%0.373CS..EExtended strand (participates in β ladder)trans-106.8135.8-179.7-172.20000111C753 H763C753-C761 HydrophobicContact CB-CB 3.58Å; C753-C761 WeakPolarHBondContact CB-SG 3.16Å; C753-C761 WeakPolarHBondContact SG-CB 3.12Å; C753-C761 CovalentContact SG-SG 2.03Å; C753-C761 PolarHBondContact SG-SG 3.19Å; C761-H763 PolarHBondContact O-N 2.75Å
762D84.6Confident83Confident60 Ų6065.2 Ų65.232%0.32136%0.364SS..  trans-71.6123.7168.2176.8-115000111.3I764 S765 G766 K767D762-I764 VanDerWaalsContact C-N 3.26Å; D762-I764 PolarHBondContact O-N 3.29Å; D762-I764 PolarHBondContact OD1-N 3.41Å; D762-S765 VanDerWaalsContact OD1-CB 3.29Å; D762-S765 WeakPolarHBondContact OD1-CB 3.28Å; D762-S765 PolarHBondContact OD1-N 2.79Å; D762-S765 PolarHBondContact OD1-OG 2.97Å; D762-G766 VanDerWaalsContact O-CA 3.31Å; D762-G766 WeakPolarHBondContact O-CA 2.97Å; D762-G766 PolarHBondContact O-N 2.83Å; D762-K767 HydrophobicContact CB-CB 4.38Å; D762-K767 PolarHBondContact N-O 3.05Å
763H81.9Confident82.6Confident30 Ų3060.9 Ų60.914%0.13934%0.338CS..THydrogen-bonded Turntrans-68.5-20.2-172.264.9105.5000114.1G730 W731 R739 C740 F745 G746 C761G730-H763 WeakPolarHBondContact CA-O 3.44Å; G730-H763 PolarHBondContact O-ND1 2.94Å; W731-H763 AromaticContact CZ2-CE1 3.94Å; R739-H763 HydrophobicContact CB-CB 4.47Å; R739-H763 WeakPolarHBondContact CD-NE2 3Å; C740-H763 HydrophobicContact CB-CB 4.33Å; F745-H763 VanDerWaalsContact CA-O 3.26Å; F745-H763 WeakPolarHBondContact CA-O 3.27Å; F745-H763 WeakPolarHBondContact CB-O 3.44Å; G746-H763 PolarHBondContact N-O 3.42Å; C761-H763 PolarHBondContact O-N 2.75Å
764I84.3Confident82.5Confident82 Ų8261.8 Ų61.842%0.42134%0.34SS..THydrogen-bonded Turntrans-90.8-52179.7-55.6178.5000110.4D762D762-I764 VanDerWaalsContact C-N 3.26Å; D762-I764 PolarHBondContact O-N 3.29Å; D762-I764 PolarHBondContact OD1-N 3.41Å
765S84.1Confident82.3Confident71 Ų7157.8 Ų57.850%0.49733%0.325SS..THydrogen-bonded Turntrans-99-15.6-169.867.50000115.3F745 D762 K767F745-S765 VanDerWaalsContact CD2-C 3.5Å; F745-S765 WeakPolarHBondContact CE2-O 3.29Å; D762-S765 VanDerWaalsContact OD1-CB 3.29Å; D762-S765 WeakPolarHBondContact OD1-CB 3.28Å; D762-S765 PolarHBondContact OD1-N 2.79Å; D762-S765 PolarHBondContact OD1-OG 2.97Å; S765-K767 VanDerWaalsContact C-N 3.25Å; S765-K767 PolarHBondContact O-N 3.01Å; S765-K767 WeakPolarHBondContact OG-CB 3.38Å; S765-K767 PolarHBondContact OG-N 2.9Å
766G81.5Confident82Confident13 Ų1357.4 Ų57.413%0.13433%0.326CS..  trans77.85.2-175.400000114.6F745 D762 C768F745-G766 VanDerWaalsContact CD2-N 3.25Å; D762-G766 VanDerWaalsContact O-CA 3.31Å; D762-G766 WeakPolarHBondContact O-CA 2.97Å; D762-G766 PolarHBondContact O-N 2.83Å; G766-C768 PolarHBondContact O-N 2.03Å
767K84.5Confident81.8Confident153 Ų15360.3 Ų60.367%0.66534%0.34SS*.  trans-70.2128.8-176.1-174.3176179.9179.30111.4D762 S765D762-K767 HydrophobicContact CB-CB 4.38Å; D762-K767 PolarHBondContact N-O 3.05Å; S765-K767 VanDerWaalsContact C-N 3.25Å; S765-K767 PolarHBondContact O-N 3.01Å; S765-K767 WeakPolarHBondContact OG-CB 3.38Å; S765-K767 PolarHBondContact OG-N 2.9Å
768C86.1Confident82.1Confident15 Ų1559.8 Ų59.810%0.10134%0.335CS..EExtended strand (participates in β ladder)trans-78.5143.7176.9-550000112.2C755 S760 G766C755-C768 WeakPolarHBondContact CA-SG 3.45Å; C755-C768 HydrophobicContact CB-CB 3.84Å; C755-C768 WeakPolarHBondContact CB-SG 3.35Å; C755-C768 WeakPolarHBondContact SG-CA 3.41Å; C755-C768 WeakPolarHBondContact SG-CB 3.35Å; C755-C768 CovalentContact SG-SG 2.04Å; C755-C768 PolarHBondContact SG-SG 3.29Å; S760-C768 CarbonylContact O-C 3.35Å; S760-C768 WeakPolarHBondContact O-CA 3.18Å; G766-C768 PolarHBondContact O-N 2.03Å
769T83.6Confident82.6Confident69 Ų6957.5 Ų57.542%0.42331%0.311SS..EExtended strand (participates in β ladder)trans-120.6111.5171.344.50000109.1A759 S760A759-T769 WeakPolarHBondContact CA-O 3Å; A759-T769 WeakPolarHBondContact CB-O 3.02Å; S760-T769 WeakPolarHBondContact CB-OG1 3.29Å; S760-T769 PolarHBondContact N-O 3.41Å; S760-T769 VanDerWaalsContact N-O 3.08Å; S760-T769 PolarHBondContact O-N 3.32Å; S760-T769 PolarHBondContact O-OG1 3.03Å
770C84.1Confident82.8Confident24 Ų2460 Ų6016%0.16232%0.32CS..PPolyproline II helixtrans-77.4144.8-167.5-52.10000112.7F774 C779 Y790C770-F774 WeakPolarHBondContact CB-O 3.06Å; C770-C779 WeakPolarHBondContact CA-SG 3.31Å; C770-C779 HydrophobicContact CB-CB 3.66Å; C770-C779 WeakPolarHBondContact CB-SG 3.38Å; C770-C779 PolarHBondContact N-SG 3.34Å; C770-C779 VanDerWaalsContact N-SG 3.41Å; C770-C779 WeakPolarHBondContact SG-CA 3.28Å; C770-C779 WeakPolarHBondContact SG-CB 3.3Å; C770-C779 CovalentContact SG-SG 2.03Å; C770-C779 PolarHBondContact SG-SG 3.01Å; C770-Y790 VanDerWaalsContact O-CE2 3.23Å; C770-Y790 WeakPolarHBondContact O-CE2 3.28Å
771R80.8Confident82.8Confident161 Ų16161.1 Ų61.161%0.60832%0.317SS*.PPolyproline II helixtrans-71.1160.1167.4-66-168.7-178.7-1451.7110.4G758 G773 F774G758-R771 PolarHBondContact O-NE 2.97Å; G758-R771 PolarHBondContact O-NH2 3.1Å; R771-G773 PolarHBondContact O-N 3.3Å; R771-F774 PolarHBondContact O-N 3.43Å
772T82.3Confident82.6Confident70 Ų7067.8 Ų67.843%0.42934%0.338SS..THydrogen-bonded Turntrans-50.7133.4173.545.60000111.6
773G77.8Confident82.5Confident0 Ų065.5 Ų65.50%033%0.326CS..THydrogen-bonded Turntrans86.35.2-178.800000116.2R771 C783 G789 H806R771-G773 PolarHBondContact O-N 3.3Å; G773-C783 VanDerWaalsContact CA-SG 3.51Å; G773-C783 PolarHBondContact O-N 3.48Å; G773-C783 VanDerWaalsContact O-N 3.12Å; G773-G789 PolarHBondContact N-O 3.45Å; G773-H806 WeakPolarHBondContact CA-O 3.48Å; G773-H806 PolarHBondContact O-ND1 2.94Å; G773-H806 VanDerWaalsContact O-ND1 3.1Å
774F83.4Confident82.4Confident33 Ų3366.9 Ų66.915%0.14534%0.343CS..EExtended strand (participates in β ladder)trans-131.3152.1177.7-61-90.4000112.5N757 C770 R771 Q781 R782N757-F774 HydrophobicContact CB-CD1 3.7Å; N757-F774 HydrophobicContact CB-CD2 4.32Å; N757-F774 HydrophobicContact CB-CE1 3.7Å; N757-F774 HydrophobicContact CB-CE2 4.34Å; N757-F774 HydrophobicContact CB-CG 4.01Å; N757-F774 HydrophobicContact CB-CZ 4.04Å; N757-F774 WeakPolarHBondContact ND2-CD1 3.35Å; C770-F774 WeakPolarHBondContact CB-O 3.06Å; R771-F774 PolarHBondContact O-N 3.43Å; F774-Q781 CarbonylContact C-O 3.54Å; F774-Q781 WeakPolarHBondContact CA-O 2.98Å; F774-R782 HydrophobicContact CD1-CG 4.24Å; F774-R782 HydrophobicContact CE1-CG 3.94Å
775T81.5Confident82Confident50 Ų5069.7 Ų69.731%0.30737%0.366SS..EExtended strand (participates in β ladder)trans-152.6-175.4-178.8-168.20000110.5C779 E780 Q781T775-C779 CarbonylContact O-C 3.52Å; T775-C779 VanDerWaalsContact O-C 3.3Å; T775-C779 VanDerWaalsContact O-CA 3.28Å; T775-C779 WeakPolarHBondContact O-CA 3.38Å; T775-E780 PolarHBondContact O-N 3.05Å; T775-Q781 HydrophobicContact CG2-CB 4Å; T775-Q781 PolarHBondContact N-O 3.31Å; T775-Q781 WeakPolarHBondContact O-CA 3.2Å; T775-Q781 WeakPolarHBondContact O-CB 3.26Å; T775-Q781 PolarHBondContact O-N 2.97Å
776G79.7Confident81.5Confident22 Ų2267.6 Ų67.623%0.22736%0.356CS..SBendtrans95168-16900000112.6H778 C779 E780G776-H778 VanDerWaalsContact C-N 3.28Å; G776-H778 PolarHBondContact O-N 3.17Å; G776-C779 PolarHBondContact O-N 2.9Å; G776-E780 WeakPolarHBondContact CA-OE1 3.43Å
777Q78.5Confident81.7Confident165 Ų16568.4 Ų68.477%0.77136%0.358SS*.THydrogen-bonded Turntrans-71.4-25.8-173.5-66.1-1685.100113.1E780Q777-E780 PolarHBondContact N-OE2 2.85Å
778H83.8Confident81.7Confident66 Ų6662.9 Ų62.931%0.30633%0.334SS..THydrogen-bonded Turntrans-113.913.3176.3-59.7-57.6000111.9Q756 G776 E780Q756-H778 PolarHBondContact N-O 3.5Å; G776-H778 VanDerWaalsContact C-N 3.28Å; G776-H778 PolarHBondContact O-N 3.17Å; H778-E780 VanDerWaalsContact C-OE2 3.26Å; H778-E780 VanDerWaalsContact CA-OE2 3.29Å; H778-E780 WeakPolarHBondContact CA-OE2 3.24Å; H778-E780 WeakPolarHBondContact CB-OE2 3.19Å; H778-E780 PolarHBondContact N-OE2 3.23Å; H778-E780 PolarHBondContact O-N 2.03Å
779C83.7Confident81.3Confident0 Ų062.4 Ų62.40%033%0.332CS..SBendtrans60.327.3-176.1-47.80000113.3N757 A759 C770 T775 G776N757-C779 PolarHBondContact ND2-O 3.32Å; A759-C779 HydrophobicContact CB-CB 3.61Å; A759-C779 WeakPolarHBondContact CB-SG 3.34Å; C770-C779 WeakPolarHBondContact CA-SG 3.31Å; C770-C779 HydrophobicContact CB-CB 3.66Å; C770-C779 WeakPolarHBondContact CB-SG 3.38Å; C770-C779 PolarHBondContact N-SG 3.34Å; C770-C779 VanDerWaalsContact N-SG 3.41Å; C770-C779 WeakPolarHBondContact SG-CA 3.28Å; C770-C779 WeakPolarHBondContact SG-CB 3.3Å; C770-C779 CovalentContact SG-SG 2.03Å; C770-C779 PolarHBondContact SG-SG 3.01Å; T775-C779 CarbonylContact O-C 3.52Å; T775-C779 VanDerWaalsContact O-C 3.3Å; T775-C779 VanDerWaalsContact O-CA 3.28Å; T775-C779 WeakPolarHBondContact O-CA 3.38Å; G776-C779 PolarHBondContact O-N 2.9Å
780E84.9Confident81.2Confident68 Ų6865.7 Ų65.732%0.31834%0.338SS..  trans-75.6-21.7-176.172.8-69.6169.600113.3T775 G776 Q777 H778T775-E780 PolarHBondContact O-N 3.05Å; G776-E780 WeakPolarHBondContact CA-OE1 3.43Å; Q777-E780 PolarHBondContact N-OE2 2.85Å; H778-E780 VanDerWaalsContact C-OE2 3.26Å; H778-E780 VanDerWaalsContact CA-OE2 3.29Å; H778-E780 WeakPolarHBondContact CA-OE2 3.24Å; H778-E780 WeakPolarHBondContact CB-OE2 3.19Å; H778-E780 PolarHBondContact N-OE2 3.23Å; H778-E780 PolarHBondContact O-N 2.03Å
781Q82.7Confident80.8Confident102 Ų10266 Ų6648%0.47735%0.345SS..EExtended strand (participates in β ladder)trans-98.8142-174.2-46.1179.624.700110.2F774 T775F774-Q781 CarbonylContact C-O 3.54Å; F774-Q781 WeakPolarHBondContact CA-O 2.98Å; T775-Q781 HydrophobicContact CG2-CB 4Å; T775-Q781 PolarHBondContact N-O 3.31Å; T775-Q781 WeakPolarHBondContact O-CA 3.2Å; T775-Q781 WeakPolarHBondContact O-CB 3.26Å; T775-Q781 PolarHBondContact O-N 2.97Å
782R81.7Confident80.8Confident170 Ų17059.3 Ų59.364%0.64232%0.323SS*.EExtended strand (participates in β ladder)trans-80.6160.8165.2-60.1174-170.7-139.511.5109F774 H806F774-R782 HydrophobicContact CD1-CG 4.24Å; F774-R782 HydrophobicContact CE1-CG 3.94Å; R782-H806 PolarHBondContact NH1-NE2 3.16Å; R782-H806 VanDerWaalsContact NH1-NE2 3.18Å
783C81.3Confident80.7Confident11 Ų1164.1 Ų64.17%0.07434%0.34CS..PPolyproline II helixtrans-58.1143.4171.2-60.90000112G773 T787 C792 H806G773-C783 VanDerWaalsContact CA-SG 3.51Å; G773-C783 PolarHBondContact O-N 3.48Å; G773-C783 VanDerWaalsContact O-N 3.12Å; C783-T787 WeakPolarHBondContact CB-O 3.37Å; C783-C792 WeakPolarHBondContact CA-SG 3.2Å; C783-C792 HydrophobicContact CB-CB 3.61Å; C783-C792 WeakPolarHBondContact CB-SG 3.43Å; C783-C792 WeakPolarHBondContact SG-CA 3.41Å; C783-C792 WeakPolarHBondContact SG-CB 3.49Å; C783-C792 CovalentContact SG-SG 2.03Å; C783-C792 PolarHBondContact SG-SG 3.5Å; C783-H806 HydrophobicContact CB-CB 4.18Å
784A80.6Confident80.8Confident60 Ų6069 Ų6950%0.49636%0.363SS..PPolyproline II helixtrans-64.2149.9-178.900000110.6G786 T787A784-G786 PolarHBondContact O-N 2.85Å; A784-G786 VanDerWaalsContact O-N 3.17Å; A784-T787 PolarHBondContact N-OG1 3.39Å; A784-T787 VanDerWaalsContact N-OG1 3.13Å; A784-T787 PolarHBondContact O-N 3.08Å; A784-T787 PolarHBondContact O-OG1 3.15Å
785P75.4Confident80.7Confident141 Ų14173.4 Ų73.492%0.91639%0.387SS*.THydrogen-bonded Turntrans-51.9124.1178.2-26.535.1000111.5
786G74.8Confident80.6Confident27 Ų2771.8 Ų71.828%0.27838%0.378SS..THydrogen-bonded Turntrans93.24-172.400000115.3A784 L795 C796A784-G786 PolarHBondContact O-N 2.85Å; A784-G786 VanDerWaalsContact O-N 3.17Å; G786-L795 CarbonylContact O-C 3.5Å; G786-L795 WeakPolarHBondContact O-CA 3.04Å; G786-L795 WeakPolarHBondContact O-CD1 3.02Å; G786-C796 VanDerWaalsContact C-SG 3.58Å; G786-C796 PolarHBondContact O-N 2.87Å
787T84.3Confident80.6Confident30 Ų3076.1 Ų76.118%0.18439%0.393CS..EExtended strand (participates in β ladder)trans-131.7150.8174.760.60000113.1C783 A784 Q794 L795C783-T787 WeakPolarHBondContact CB-O 3.37Å; A784-T787 PolarHBondContact N-OG1 3.39Å; A784-T787 VanDerWaalsContact N-OG1 3.13Å; A784-T787 PolarHBondContact O-N 3.08Å; A784-T787 PolarHBondContact O-OG1 3.15Å; T787-Q794 CarbonylContact C-O 3.54Å; T787-Q794 WeakPolarHBondContact CA-O 3.43Å; T787-L795 HydrophobicContact CG2-CD1 4.34Å
788F85.1Confident80.6Confident36 Ų3669.7 Ų69.716%0.15837%0.365CS..EExtended strand (participates in β ladder)trans-150.9-178.8-179.275.3-78.6000113.3C792 Q794 H806 T808 G809F788-C792 CarbonylContact O-C 3.52Å; F788-C792 WeakPolarHBondContact O-CA 3.4Å; F788-Q794 HydrophobicContact CD1-CB 3.82Å; F788-Q794 WeakPolarHBondContact CD1-O 3.4Å; F788-Q794 HydrophobicContact CD2-CB 4.3Å; F788-Q794 HydrophobicContact CE1-CB 3.61Å; F788-Q794 HydrophobicContact CE2-CB 4.11Å; F788-Q794 HydrophobicContact CG-CB 4.18Å; F788-Q794 HydrophobicContact CZ-CB 3.76Å; F788-Q794 PolarHBondContact N-O 2.98Å; F788-Q794 WeakPolarHBondContact O-CB 3.33Å; F788-Q794 PolarHBondContact O-N 2.04Å; F788-H806 VanDerWaalsContact CA-O 3.29Å; F788-H806 WeakPolarHBondContact CA-O 3.01Å; F788-H806 WeakPolarHBondContact CB-O 2.99Å; F788-T808 VanDerWaalsContact CD2-C 3.5Å; F788-G809 VanDerWaalsContact CD2-CA 3.42Å; F788-G809 VanDerWaalsContact CD2-N 3.32Å; F788-G809 VanDerWaalsContact CG-CA 3.41Å
789G77.9Confident80.2Confident5 Ų571.1 Ų71.15%0.05237%0.373CS..SBendtrans83.1-165.4172.500000114.7G773 G791 C792G773-G789 PolarHBondContact N-O 3.45Å; G789-G791 PolarHBondContact O-N 3.32Å; G789-C792 PolarHBondContact O-N 3.27Å
790Y80.3Confident79.5Confident139 Ų13974.9 Ų74.955%0.54539%0.394SS..G310 helixtrans-69127.2179.2-174.2-97.5000110.7C770 C792C770-Y790 VanDerWaalsContact O-CE2 3.23Å; C770-Y790 WeakPolarHBondContact O-CE2 3.28Å; Y790-C792 PolarHBondContact O-N 2.63Å; Y790-C792 VanDerWaalsContact O-N 3.11Å
791G76.8Confident78.8Confident31 Ų3179.4 Ų79.432%0.3242%0.42SS..G310 helixtrans61.315.7-177.900000115.1G789 Q793G789-G791 PolarHBondContact O-N 3.32Å; G791-Q793 VanDerWaalsContact C-N 3.26Å; G791-Q793 PolarHBondContact O-N 3.26Å
792C80.1Confident78.4Confident20 Ų2075.4 Ų75.414%0.13540%0.403CS..G310 helixtrans59.129.9-180-49.20000115C783 F788 G789 Y790C783-C792 WeakPolarHBondContact CA-SG 3.2Å; C783-C792 HydrophobicContact CB-CB 3.61Å; C783-C792 WeakPolarHBondContact CB-SG 3.43Å; C783-C792 WeakPolarHBondContact SG-CA 3.41Å; C783-C792 WeakPolarHBondContact SG-CB 3.49Å; C783-C792 CovalentContact SG-SG 2.03Å; C783-C792 PolarHBondContact SG-SG 3.5Å; F788-C792 CarbonylContact O-C 3.52Å; F788-C792 WeakPolarHBondContact O-CA 3.4Å; G789-C792 PolarHBondContact O-N 3.27Å; Y790-C792 PolarHBondContact O-N 2.63Å; Y790-C792 VanDerWaalsContact O-N 3.11Å
793Q81.4Confident78.3Confident170 Ų17072 Ų7279%0.79440%0.401SS*.  trans-85.7-8.1-174.1-61.7-176.2-11.600114.4G791G791-Q793 VanDerWaalsContact C-N 3.26Å; G791-Q793 PolarHBondContact O-N 3.26Å
794Q79.6Confident78.4Confident102 Ų10272.8 Ų72.848%0.47741%0.406SS..EExtended strand (participates in β ladder)trans-101.7135.1-177.1-54.1-177.817.800109.8T787 F788T787-Q794 CarbonylContact C-O 3.54Å; T787-Q794 WeakPolarHBondContact CA-O 3.43Å; F788-Q794 HydrophobicContact CD1-CB 3.82Å; F788-Q794 WeakPolarHBondContact CD1-O 3.4Å; F788-Q794 HydrophobicContact CD2-CB 4.3Å; F788-Q794 HydrophobicContact CE1-CB 3.61Å; F788-Q794 HydrophobicContact CE2-CB 4.11Å; F788-Q794 HydrophobicContact CG-CB 4.18Å; F788-Q794 HydrophobicContact CZ-CB 3.76Å; F788-Q794 PolarHBondContact N-O 2.98Å; F788-Q794 WeakPolarHBondContact O-CB 3.33Å; F788-Q794 PolarHBondContact O-N 2.04Å
795L81.1Confident78.4Confident126 Ų12671.8 Ų71.866%0.6639%0.393SS*.EExtended strand (participates in β ladder)trans-93.2132.5-176.9-166.379.7000111G786 T787 E797G786-L795 CarbonylContact O-C 3.5Å; G786-L795 WeakPolarHBondContact O-CA 3.04Å; G786-L795 WeakPolarHBondContact O-CD1 3.02Å; T787-L795 HydrophobicContact CG2-CD1 4.34Å; L795-E797 PolarHBondContact O-N 3.49Å
796C79.9Confident78.6Confident17 Ų1767 Ų6712%0.11536%0.358CS..PPolyproline II helixtrans-78.8116.8174.5-56.50000110.9G786 C798 C804G786-C796 VanDerWaalsContact C-SG 3.58Å; G786-C796 PolarHBondContact O-N 2.87Å; C796-C798 VanDerWaalsContact C-N 3.3Å; C796-C798 PolarHBondContact O-N 3.07Å; C796-C804 HydrophobicContact CB-CB 3.5Å; C796-C804 VanDerWaalsContact CB-CB 3.5Å; C796-C804 WeakPolarHBondContact CB-SG 2.86Å; C796-C804 WeakPolarHBondContact SG-CB 3.25Å; C796-C804 CovalentContact SG-SG 2.03Å; C796-C804 PolarHBondContact SG-SG 2.79Å
797E78.8Confident78.9Confident113 Ų11368.1 Ų68.153%0.52836%0.359SS..  trans-92.235.9-176.9-53.4-161.2123.700114.6L795 R821L795-E797 PolarHBondContact O-N 3.49Å; E797-R821 VanDerWaalsContact CB-CZ 3.45Å; E797-R821 PolarHBondContact O-NE 2.9Å; E797-R821 PolarHBondContact O-NH2 2.91Å; E797-R821 IonicContact OE2-CZ 2.71Å; E797-R821 IonicContact OE2-NE 3.76Å; E797-R821 IonicContact OE2-NH1 3.16Å; E797-R821 PolarHBondContact OE2-NH1 3.38Å; E797-R821 IonicContact OE2-NH2 3.78Å
798C79.4Confident78.7Confident29 Ų2970.5 Ų70.520%0.19637%0.374CS..  trans-75.1134.1-174.8-52.30000112.3C796 S802 C811C796-C798 VanDerWaalsContact C-N 3.3Å; C796-C798 PolarHBondContact O-N 3.07Å; C798-S802 WeakPolarHBondContact CB-OG 3.01Å; C798-C811 WeakPolarHBondContact CA-SG 3.42Å; C798-C811 HydrophobicContact CB-CB 3.79Å; C798-C811 WeakPolarHBondContact CB-SG 3.03Å; C798-C811 VanDerWaalsContact SG-CA 3.59Å; C798-C811 WeakPolarHBondContact SG-CB 3.06Å; C798-C811 CovalentContact SG-SG 2.03Å; C798-C811 PolarHBondContact SG-SG 3.3Å
799M75.2Confident78.2Confident96 Ų9669.5 Ų69.547%0.47337%0.374SS..  trans-103.5173.9-177.4-54.8-166.578.500112N801 S802 R821 D823M799-N801 VanDerWaalsContact C-N 3.28Å; M799-N801 PolarHBondContact O-N 2.79Å; M799-S802 WeakPolarHBondContact O-CB 3.3Å; M799-S802 PolarHBondContact O-N 2.74Å; M799-S802 PolarHBondContact O-OG 2.97Å; M799-R821 WeakPolarHBondContact CB-O 3.18Å; M799-R821 PolarHBondContact N-O 3.08Å; M799-D823 HydrophobicContact SD-CB 4.47Å
800N68.6Low78.3Confident80 Ų8072.7 Ų72.743%0.42839%0.392SS..THydrogen-bonded Turntrans54.638.7175.7-60.5-43.3000114.6S802 S814 F817 C822N800-S802 PolarHBondContact O-N 2.72Å; N800-S814 PolarHBondContact O-OG 3.01Å; N800-F817 HydrophobicContact CB-CD1 4.43Å; N800-F817 HydrophobicContact CB-CE1 4.46Å; N800-F817 HydrophobicContact CB-CG 4.49Å; N800-F817 WeakPolarHBondContact ND2-CD1 3.34Å; N800-F817 WeakPolarHBondContact ND2-CE1 3.42Å; N800-C822 PolarHBondContact ND2-O 3.07Å
801N71Confident78.4Confident163 Ų16367.2 Ų67.287%0.87237%0.374SS*.THydrogen-bonded Turntrans57.230.2178.3-155.938.4000114.6M799M799-N801 VanDerWaalsContact C-N 3.28Å; M799-N801 PolarHBondContact O-N 2.79Å
802S73.4Confident78.6Confident17 Ų1772.1 Ų72.112%0.11938%0.384CS..  trans-81.8152.4174.253.10000112.5C798 M799 N800 Y812 C822C798-S802 WeakPolarHBondContact CB-OG 3.01Å; M799-S802 WeakPolarHBondContact O-CB 3.3Å; M799-S802 PolarHBondContact O-N 2.74Å; M799-S802 PolarHBondContact O-OG 2.97Å; N800-S802 PolarHBondContact O-N 2.72Å; S802-Y812 WeakPolarHBondContact CB-O 3.23Å; S802-C822 WeakPolarHBondContact OG-CB 3.25Å; S802-C822 PolarHBondContact OG-SG 2.78Å
803T79.5Confident78.4Confident99 Ų9973.5 Ų73.561%0.60739%0.393SS*.EExtended strand (participates in β ladder)trans-95.8155.9179.453.20000111.4C811 Y812T803-C811 CarbonylContact O-C 3.56Å; T803-C811 WeakPolarHBondContact O-CA 3.01Å; T803-Y812 PolarHBondContact O-N 2.76Å
804C82.3Confident78.1Confident27 Ų2767.4 Ų67.418%0.18237%0.369CS..EExtended strand (participates in β ladder)trans-108.4151.7172.359.90000112.8C796 T810C796-C804 HydrophobicContact CB-CB 3.5Å; C796-C804 VanDerWaalsContact CB-CB 3.5Å; C796-C804 WeakPolarHBondContact CB-SG 2.86Å; C796-C804 WeakPolarHBondContact SG-CB 3.25Å; C796-C804 CovalentContact SG-SG 2.03Å; C796-C804 PolarHBondContact SG-SG 2.79Å; C804-T810 WeakPolarHBondContact CA-O 3.36Å
805D82.4Confident77.8Confident39 Ų3968.9 Ų68.921%0.20939%0.388CS..  trans-65125.9162.6-177.3-77.4000110.2V807 T808 G809 T810 Y812D805-V807 VanDerWaalsContact C-N 3.27Å; D805-V807 PolarHBondContact O-N 2.84Å; D805-V807 WeakPolarHBondContact OD1-CA 3.4Å; D805-V807 WeakPolarHBondContact OD1-CB 2.88Å; D805-V807 PolarHBondContact OD1-N 3.06Å; D805-T808 WeakPolarHBondContact CB-OG1 3.01Å; D805-T808 PolarHBondContact OD1-N 3.44Å; D805-T808 PolarHBondContact OD1-OG1 3.07Å; D805-G809 VanDerWaalsContact O-CA 3.27Å; D805-G809 WeakPolarHBondContact O-CA 3.45Å; D805-G809 PolarHBondContact O-N 3.09Å; D805-T810 WeakPolarHBondContact CB-OG1 3.43Å; D805-T810 PolarHBondContact N-O 3.43Å; D805-Y812 HydrophobicContact CB-CE2 3.92Å
806H78.6Confident77.1Confident41 Ų4165 Ų6519%0.1938%0.378CS..THydrogen-bonded Turntrans-72.9-15.2-174.961.487.6000113.9G773 R782 C783 F788G773-H806 WeakPolarHBondContact CA-O 3.48Å; G773-H806 PolarHBondContact O-ND1 2.94Å; G773-H806 VanDerWaalsContact O-ND1 3.1Å; R782-H806 PolarHBondContact NH1-NE2 3.16Å; R782-H806 VanDerWaalsContact NH1-NE2 3.18Å; C783-H806 HydrophobicContact CB-CB 4.18Å; F788-H806 VanDerWaalsContact CA-O 3.29Å; F788-H806 WeakPolarHBondContact CA-O 3.01Å; F788-H806 WeakPolarHBondContact CB-O 2.99Å
807V80.8Confident76.6Confident50 Ų5068 Ų6830%0.30339%0.389SS..THydrogen-bonded Turntrans-92-46.3177.7-175.80000110.9D805D805-V807 VanDerWaalsContact C-N 3.27Å; D805-V807 PolarHBondContact O-N 2.84Å; D805-V807 WeakPolarHBondContact OD1-CA 3.4Å; D805-V807 WeakPolarHBondContact OD1-CB 2.88Å; D805-V807 PolarHBondContact OD1-N 3.06Å
808T79.5Confident76.2Confident81 Ų8168.2 Ų68.250%0.49739%0.389SS..THydrogen-bonded Turntrans-109.3-16.4-167.463.50000114.8F788 D805 T810F788-T808 VanDerWaalsContact CD2-C 3.5Å; D805-T808 WeakPolarHBondContact CB-OG1 3.01Å; D805-T808 PolarHBondContact OD1-N 3.44Å; D805-T808 PolarHBondContact OD1-OG1 3.07Å; T808-T810 VanDerWaalsContact C-N 3.32Å; T808-T810 PolarHBondContact O-N 2.96Å; T808-T810 PolarHBondContact OG1-OG1 3.12Å
809G76Confident75.6Confident14 Ų1468.3 Ų68.314%0.14439%0.394CS..  trans80.42.1179.900000115.4F788 D805 C811F788-G809 VanDerWaalsContact CD2-CA 3.42Å; F788-G809 VanDerWaalsContact CD2-N 3.32Å; F788-G809 VanDerWaalsContact CG-CA 3.41Å; D805-G809 VanDerWaalsContact O-CA 3.27Å; D805-G809 WeakPolarHBondContact O-CA 3.45Å; D805-G809 PolarHBondContact O-N 3.09Å; G809-C811 PolarHBondContact O-N 3.27Å
810T80.1Confident75.3Confident72 Ų7271.2 Ų71.244%0.44241%0.41SS..  trans-68.2128.4-177.255.20000112.2C804 D805 T808C804-T810 WeakPolarHBondContact CA-O 3.36Å; D805-T810 WeakPolarHBondContact CB-OG1 3.43Å; D805-T810 PolarHBondContact N-O 3.43Å; T808-T810 VanDerWaalsContact C-N 3.32Å; T808-T810 PolarHBondContact O-N 2.96Å; T808-T810 PolarHBondContact OG1-OG1 3.12Å
811C82.4Confident75.6Confident24 Ų2472 Ų7216%0.16241%0.407CS..EExtended strand (participates in β ladder)trans-78.7133.3178.9-54.90000112.5C798 T803 G809 I820C798-C811 WeakPolarHBondContact CA-SG 3.42Å; C798-C811 HydrophobicContact CB-CB 3.79Å; C798-C811 WeakPolarHBondContact CB-SG 3.03Å; C798-C811 VanDerWaalsContact SG-CA 3.59Å; C798-C811 WeakPolarHBondContact SG-CB 3.06Å; C798-C811 CovalentContact SG-SG 2.03Å; C798-C811 PolarHBondContact SG-SG 3.3Å; T803-C811 CarbonylContact O-C 3.56Å; T803-C811 WeakPolarHBondContact O-CA 3.01Å; G809-C811 PolarHBondContact O-N 3.27Å; C811-I820 PolarHBondContact SG-O 2.03Å
812Y79.9Confident75.8Confident135 Ų13564.2 Ų64.253%0.52937%0.366SS..EExtended strand (participates in β ladder)trans-101.6105.8174.7-65.4-70.7000110.8S802 T803 D805S802-Y812 WeakPolarHBondContact CB-O 3.23Å; T803-Y812 PolarHBondContact O-N 2.76Å; D805-Y812 HydrophobicContact CB-CE2 3.92Å
813C76.8Confident75.7Confident48 Ų4867 Ų6732%0.32438%0.38SS..PPolyproline II helixtrans-76.8138.1-168.1-52.20000114.5F817 G819 C822C813-F817 HydrophobicContact CB-CB 4.47Å; C813-F817 WeakPolarHBondContact CB-O 3.43Å; C813-G819 PolarHBondContact SG-O 2.77Å; C813-C822 WeakPolarHBondContact CA-SG 3.2Å; C813-C822 HydrophobicContact CB-CB 3.64Å; C813-C822 WeakPolarHBondContact CB-SG 3.16Å; C813-C822 PolarHBondContact N-SG 3.45Å; C813-C822 WeakPolarHBondContact SG-CA 3.31Å; C813-C822 WeakPolarHBondContact SG-CB 3.3Å; C813-C822 CovalentContact SG-SG 2.04Å; C813-C822 PolarHBondContact SG-SG 3.04Å
814S75.6Confident75.2Confident43 Ų4367 Ų6730%0.30137%0.373SS..PPolyproline II helixtrans-60.8147.9170.3-54.70000111.6N800 G816 F817N800-S814 PolarHBondContact O-OG 3.01Å; S814-G816 PolarHBondContact O-N 3.34Å; S814-F817 PolarHBondContact O-N 2.99Å; S814-F817 VanDerWaalsContact O-N 3.08Å
815P72.5Confident74.1Confident132 Ų13269.5 Ų69.586%0.85740%0.395SS*.THydrogen-bonded Turntrans-52.1133.2-179.9-28.135.6000113.1
816G65.9Low72.6Confident45 Ų4570.1 Ų70.146%0.46441%0.405SS..THydrogen-bonded Turntrans93.4-8.9-174.900000115.1S814 A825 A826S814-G816 PolarHBondContact O-N 3.34Å; G816-A825 CarbonylContact O-C 3.47Å; G816-A825 WeakPolarHBondContact O-CA 3.45Å; G816-A826 PolarHBondContact O-N 3.37Å
817F70.7Confident71Confident80 Ų8076.6 Ų76.635%0.35144%0.441SS..EExtended strand (participates in β ladder)trans-117.8148.2178.4-61.9-89000112.8N800 C813 S814 Q824N800-F817 HydrophobicContact CB-CD1 4.43Å; N800-F817 HydrophobicContact CB-CE1 4.46Å; N800-F817 HydrophobicContact CB-CG 4.49Å; N800-F817 WeakPolarHBondContact ND2-CD1 3.34Å; N800-F817 WeakPolarHBondContact ND2-CE1 3.42Å; C813-F817 HydrophobicContact CB-CB 4.47Å; C813-F817 WeakPolarHBondContact CB-O 3.43Å; S814-F817 PolarHBondContact O-N 2.99Å; S814-F817 VanDerWaalsContact O-N 3.08Å; F817-Q824 CarbonylContact C-O 3.44Å; F817-Q824 VanDerWaalsContact CA-O 3.3Å; F817-Q824 WeakPolarHBondContact CA-O 3.41Å
818K68.6Low69Low117 Ų11783.3 Ų83.351%0.50947%0.471SS..EExtended strand (participates in β ladder)trans-143.6174.7177.768-178.5-178.8-179.10111.5D823 Q824 A826K818-D823 PolarHBondContact O-N 3.01Å; K818-Q824 HydrophobicContact CG-CB 4.01Å; K818-Q824 PolarHBondContact N-O 2.84Å; K818-Q824 WeakPolarHBondContact O-CB 3.47Å; K818-Q824 PolarHBondContact O-N 2.81Å; K818-A826 HydrophobicContact CD-CB 4.42Å
819G67.6Low67.1Low31 Ų3188.7 Ų88.732%0.3249%0.493SS..SBendtrans99.9158.6-176.300000112.2C813 R821 C822C813-G819 PolarHBondContact SG-O 2.77Å; G819-R821 PolarHBondContact O-N 2.73Å; G819-R821 VanDerWaalsContact O-N 3.08Å; G819-C822 PolarHBondContact O-N 2.96Å
820I68.9Low65Low157 Ų15796.3 Ų96.381%0.80553%0.525SS*.THydrogen-bonded Turntrans-63.6-16.8-172.657.7167.7000114.5C811C811-I820 PolarHBondContact SG-O 2.03Å
821R74.7Confident62.7Low96 Ų96101 Ų10136%0.36254%0.541SS..THydrogen-bonded Turntrans-118.911.7174.3-69.9176.261.2165.8-0.8112.8E797 M799 G819 D823E797-R821 VanDerWaalsContact CB-CZ 3.45Å; E797-R821 PolarHBondContact O-NE 2.9Å; E797-R821 PolarHBondContact O-NH2 2.91Å; E797-R821 IonicContact OE2-CZ 2.71Å; E797-R821 IonicContact OE2-NE 3.76Å; E797-R821 IonicContact OE2-NH1 3.16Å; E797-R821 PolarHBondContact OE2-NH1 3.38Å; E797-R821 IonicContact OE2-NH2 3.78Å; M799-R821 WeakPolarHBondContact CB-O 3.18Å; M799-R821 PolarHBondContact N-O 3.08Å; G819-R821 PolarHBondContact O-N 2.73Å; G819-R821 VanDerWaalsContact O-N 3.08Å; R821-D823 VanDerWaalsContact C-N 3.29Å; R821-D823 PolarHBondContact O-N 2.83Å
822C74.6Confident60.5Low0 Ų0106.8 Ų106.80%057%0.57CS.*SBendtrans59.934.5179.2-520000114.6N800 S802 C813 G819N800-C822 PolarHBondContact ND2-O 3.07Å; S802-C822 WeakPolarHBondContact OG-CB 3.25Å; S802-C822 PolarHBondContact OG-SG 2.78Å; C813-C822 WeakPolarHBondContact CA-SG 3.2Å; C813-C822 HydrophobicContact CB-CB 3.64Å; C813-C822 WeakPolarHBondContact CB-SG 3.16Å; C813-C822 PolarHBondContact N-SG 3.45Å; C813-C822 WeakPolarHBondContact SG-CA 3.31Å; C813-C822 WeakPolarHBondContact SG-CB 3.3Å; C813-C822 CovalentContact SG-SG 2.04Å; C813-C822 PolarHBondContact SG-SG 3.04Å; G819-C822 PolarHBondContact O-N 2.96Å
823D72.4Confident58.8Low77 Ų77108.5 Ų108.541%0.41259%0.588SS.*  trans-90.3-19.5-172.154.8-63.2000114.5M799 K818 R821M799-D823 HydrophobicContact SD-CB 4.47Å; K818-D823 PolarHBondContact O-N 3.01Å; R821-D823 VanDerWaalsContact C-N 3.29Å; R821-D823 PolarHBondContact O-N 2.83Å
824Q68.3Low57Low99 Ų99111.5 Ų111.546%0.46361%0.607SS.*EExtended strand (participates in β ladder)trans-105.6125-170.2-52.4179.92.200112.4F817 K818F817-Q824 CarbonylContact C-O 3.44Å; F817-Q824 VanDerWaalsContact CA-O 3.3Å; F817-Q824 WeakPolarHBondContact CA-O 3.41Å; K818-Q824 HydrophobicContact CG-CB 4.01Å; K818-Q824 PolarHBondContact N-O 2.84Å; K818-Q824 WeakPolarHBondContact O-CB 3.47Å; K818-Q824 PolarHBondContact O-N 2.81Å
825A58.8Low55.3Low79 Ų79120.6 Ų120.665%0.65364%0.637SS**EExtended strand (participates in β ladder)trans-73.2143.8173.400000112.3G816G816-A825 CarbonylContact O-C 3.47Å; G816-A825 WeakPolarHBondContact O-CA 3.45Å
826A52.3Low53.5Low51 Ų51120 Ų12042%0.42163%0.631SS.*  trans-109.3112.2-178.700000112.1G816 K818G816-A826 PolarHBondContact O-N 3.37Å; K818-A826 HydrophobicContact CD-CB 4.42Å
827L45.2Very low52.2Low178 Ų178127.5 Ų127.593%0.93265%0.651SS**  trans-88.2152.6168.4-69.6172.1000111
828M37.8Very low50.3Low191 Ų191131.6 Ų131.694%0.94167%0.674SS**  trans-85134.1-171.2-68.1177.4162.500113.9
829M39Very low49Very low193 Ų193130.9 Ų130.995%0.95168%0.684SS**  trans-159.6170.7140.1-118.417817900110.8
830E32.8Very low47.9Very low175 Ų175135.5 Ų135.582%0.81871%0.709SS**  trans-88.3155.4-155-146.7104.2150.800116.3
831E31.5Very low46Very low169 Ų169132.9 Ų132.979%0.7971%0.71SS**  trans75.2148.4147.3-101.9-168.9162.600124.2
832L36.2Very low44.1Very low147 Ų147137.2 Ų137.277%0.7774%0.739SS**  trans68.1136.7172.6-8471.5000120.2P834L832-P834 WeakPolarHBondContact O-CD 3.33Å
833N45.3Very low42.2Very low170 Ų170140.7 Ų140.791%0.90978%0.775SS**  trans-70.3129.3-176.4-73.6-35.4000113.9
834P39.4Very low40.4Very low112 Ų112141.9 Ų141.973%0.72780%0.796SS**  trans-112.6111.8169.334.8-22.9000112.5L832L832-P834 WeakPolarHBondContact O-CD 3.33Å
835Y38.2Very low38.7Very low234 Ų234144.6 Ų144.692%0.91881%0.809SS**  trans-114.751.9172.8-135.1-68.7000112.3
836T35.7Very low37.8Very low120 Ų120152.3 Ų152.374%0.73682%0.821SS**  trans-142108.3-17951.10000114.6
837K37.8Very low37.2Very low202 Ų202157.1 Ų157.188%0.87883%0.834SS**  trans67.5151.7155.9-66.3-179.9178.1178.70114.7
838I31.6Very low37.3Very low165 Ų165153.9 Ų153.985%0.84683%0.826SS**  -138.8144.753.2-73.7155.1000112.4
839S41Very low38.2Very low103 Ų103150.1 Ų150.172%0.7281%0.814SS**  trans-91.5155.5168.3-44.50000110.3
840P43.6Very low39.2Very low128 Ų128143 Ų14383%0.83179%0.791SS**  -154.9154.396.138.7-21.6000116.7
841A30.5Very low40.5Very low101 Ų101138 Ų13884%0.83578%0.778SS**  trans-164.314314300000109.9
842L34.9Very low42Very low187 Ų187134.9 Ų134.998%0.97977%0.771SS**  trans-92.1118.4174.1-79.8152.7000110
843G35Very low43.5Very low73 Ų73131 Ų13175%0.75375%0.753SS**  trans-113.7122.3161.600000108.5
844A33.9Very low44.5Very low102 Ų102124.7 Ų124.784%0.84373%0.729SS**  trans-77.9127.6-16800000113R846A844-R846 PolarHBondContact O-N 2.04Å
845E33.5Very low46.2Very low156 Ų156124.3 Ų124.373%0.72972%0.72SS**  trans-66.4132.1160.2-76-140.1159.400110.5H847E845-H847 IonicContact OE2-CE1 3.92Å; E845-H847 PolarHBondContact OE2-CE1 3.08Å; E845-H847 IonicContact OE2-ND1 3.11Å; E845-H847 PolarHBondContact OE2-ND1 3.39Å; E845-H847 VanDerWaalsContact OE2-ND1 3.15Å
846R38.4Very low48.1Very low241 Ų241119.1 Ų119.191%0.90971%0.705SS**  trans-112.9102156.5-81.8-172.5170.2-168.9-1.6108.2A844 S848A844-R846 PolarHBondContact O-N 2.04Å; R846-S848 PolarHBondContact O-N 3.49Å
847H41.3Very low50.1Low152 Ų152118.9 Ų118.970%0.70470%0.699SS**  trans-58.1122.5166.9-57.1-42.4000109.4E845 V849E845-H847 IonicContact OE2-CE1 3.92Å; E845-H847 PolarHBondContact OE2-CE1 3.08Å; E845-H847 IonicContact OE2-ND1 3.11Å; E845-H847 PolarHBondContact OE2-ND1 3.39Å; E845-H847 VanDerWaalsContact OE2-ND1 3.15Å; H847-V849 PolarHBondContact O-N 3.43Å
848S46.9Very low52.1Low110 Ų110114.4 Ų114.477%0.76968%0.684SS**  trans-81.5101.8178.3-173.90000110.5R846 G850R846-S848 PolarHBondContact O-N 3.49Å; S848-G850 PolarHBondContact O-N 3.35Å
849V56.7Low54.6Low113 Ų113110.9 Ų110.969%0.68567%0.666SS**THydrogen-bonded Turntrans-76.233.9-178.2-1620000112.2H847 T853H847-V849 PolarHBondContact O-N 3.43Å; V849-T853 HydrophobicContact CG1-CG2 4.12Å; V849-T853 WeakPolarHBondContact O-CG2 3.21Å; V849-T853 PolarHBondContact O-OG1 3.25Å
850G59.9Low56.8Low44 Ų44112.7 Ų112.745%0.45466%0.661SS.*THydrogen-bonded Turntrans-101.2-34.7178.500000114.6S848 T853 G854S848-G850 PolarHBondContact O-N 3.35Å; G850-T853 WeakPolarHBondContact CA-OG1 3.35Å; G850-T853 PolarHBondContact O-OG1 2.83Å; G850-T853 VanDerWaalsContact O-OG1 3.11Å; G850-G854 PolarHBondContact O-N 2.04Å
851A58.7Low58.6Low68 Ų68111.6 Ų111.656%0.56265%0.648SS**Hα-helixtrans-73.2-47.9-175.600000112.5G854 I855A851-G854 PolarHBondContact O-N 3.31Å; A851-I855 WeakPolarHBondContact O-CG1 3.43Å; A851-I855 PolarHBondContact O-N 2.94Å; A851-I855 VanDerWaalsContact O-N 3.12Å
852V63.5Low61.1Low104 Ų104110.4 Ų110.463%0.6363%0.627SS**Hα-helixtrans-70-38-176.5-175.60000111.6I855 M856V852-I855 PolarHBondContact O-N 3.28Å; V852-M856 HydrophobicContact CG1-CG 4.5Å; V852-M856 VanDerWaalsContact O-CG 3.28Å; V852-M856 WeakPolarHBondContact O-CG 3.26Å; V852-M856 PolarHBondContact O-N 3.1Å
853T68.9Low63.6Low66 Ų66106.2 Ų106.241%0.40561%0.609SS.*Hα-helixtrans-66.2-41.9176.844.50000111.9V849 G850 M856 L857V849-T853 HydrophobicContact CG1-CG2 4.12Å; V849-T853 WeakPolarHBondContact O-CG2 3.21Å; V849-T853 PolarHBondContact O-OG1 3.25Å; G850-T853 WeakPolarHBondContact CA-OG1 3.35Å; G850-T853 PolarHBondContact O-OG1 2.83Å; G850-T853 VanDerWaalsContact O-OG1 3.11Å; T853-M856 PolarHBondContact O-N 2.01Å; T853-L857 WeakPolarHBondContact O-CB 3.27Å; T853-L857 WeakPolarHBondContact O-CG 2.98Å; T853-L857 PolarHBondContact O-N 3.48Å
854G65.1Low66Low38 Ų38105.7 Ų105.739%0.39259%0.591SS.*Hα-helixtrans-60.5-45.617300000113.1G850 A851 L857 L858G850-G854 PolarHBondContact O-N 2.04Å; A851-G854 PolarHBondContact O-N 3.31Å; G854-L857 PolarHBondContact O-N 3.38Å; G854-L858 WeakPolarHBondContact O-CB 3.17Å; G854-L858 PolarHBondContact O-N 2.9Å
855I75.9Confident68.3Low104 Ų104106.2 Ų106.253%0.53358%0.579SS.*Hα-helixtrans-64.1-42.6178-67.6165.6000111.3A851 V852 L858 L859A851-I855 WeakPolarHBondContact O-CG1 3.43Å; A851-I855 PolarHBondContact O-N 2.94Å; A851-I855 VanDerWaalsContact O-N 3.12Å; V852-I855 PolarHBondContact O-N 3.28Å; I855-L858 PolarHBondContact O-N 3.1Å; I855-L859 HydrophobicContact CG2-CD1 3.89Å; I855-L859 HydrophobicContact CG2-CG 4.4Å; I855-L859 WeakPolarHBondContact O-CB 3Å; I855-L859 WeakPolarHBondContact O-CG 3.15Å; I855-L859 PolarHBondContact O-N 3.35Å
856M77.1Confident70.6Confident125 Ų125103.9 Ų103.962%0.61657%0.571SS**Hα-helixtrans-65.6-38.1177.7-70.2-65.9-74.800112.6V852 T853 F860V852-M856 HydrophobicContact CG1-CG 4.5Å; V852-M856 VanDerWaalsContact O-CG 3.28Å; V852-M856 WeakPolarHBondContact O-CG 3.26Å; V852-M856 PolarHBondContact O-N 3.1Å; T853-M856 PolarHBondContact O-N 2.01Å; M856-F860 WeakPolarHBondContact O-CB 3.36Å; M856-F860 PolarHBondContact O-N 3.35Å
857L79Confident72.8Confident114 Ų11494.2 Ų94.260%0.59755%0.547SS*.Hα-helixtrans-66.7-41.1173.3-79.6166.6000112.4T853 G854 F860 L861T853-L857 WeakPolarHBondContact O-CB 3.27Å; T853-L857 WeakPolarHBondContact O-CG 2.98Å; T853-L857 PolarHBondContact O-N 3.48Å; G854-L857 PolarHBondContact O-N 3.38Å; L857-F860 PolarHBondContact O-N 3.11Å; L857-L861 WeakPolarHBondContact O-CG 3.01Å; L857-L861 PolarHBondContact O-N 2.02Å
858L79.1Confident74.7Confident109 Ų10991.2 Ų91.257%0.57154%0.535SS*.Hα-helixtrans-63-46.1176.6-164.594.6000111.3G854 I855 L861 I862G854-L858 WeakPolarHBondContact O-CB 3.17Å; G854-L858 PolarHBondContact O-N 2.9Å; I855-L858 PolarHBondContact O-N 3.1Å; L858-L861 PolarHBondContact O-N 2.03Å; L858-I862 HydrophobicContact CD2-CD1 4.14Å; L858-I862 HydrophobicContact CG-CD1 4.17Å; L858-I862 VanDerWaalsContact O-CG1 3.29Å; L858-I862 WeakPolarHBondContact O-CG1 3.19Å; L858-I862 PolarHBondContact O-N 3.31Å
859L83.5Confident76.1Confident91 Ų9191.4 Ų91.448%0.47652%0.522SS..Hα-helixtrans-63.7-39.9176.2-71.5171.6000111.8I855 I862 V863I855-L859 HydrophobicContact CG2-CD1 3.89Å; I855-L859 HydrophobicContact CG2-CG 4.4Å; I855-L859 WeakPolarHBondContact O-CB 3Å; I855-L859 WeakPolarHBondContact O-CG 3.15Å; I855-L859 PolarHBondContact O-N 3.35Å; L859-I862 PolarHBondContact O-N 2.6Å; L859-V863 WeakPolarHBondContact O-CG2 3.3Å; L859-V863 PolarHBondContact O-N 3.4Å
860F86.8Confident76.9Confident141 Ų14188.2 Ų88.262%0.61851%0.508SS*.Hα-helixtrans-62.9-44.6175.1-172.8-100.6000111.9M856 L857 I862 V863 V864M856-F860 WeakPolarHBondContact O-CB 3.36Å; M856-F860 PolarHBondContact O-N 3.35Å; L857-F860 PolarHBondContact O-N 3.11Å; F860-I862 PolarHBondContact O-N 3.19Å; F860-V863 PolarHBondContact O-N 2.74Å; F860-V864 HydrophobicContact CD1-CG2 4.2Å; F860-V864 HydrophobicContact CE1-CG2 3.9Å; F860-V864 HydrophobicContact CZ-CG2 4.16Å; F860-V864 WeakPolarHBondContact O-CG2 3.28Å; F860-V864 PolarHBondContact O-N 2.87Å
861L82.6Confident77.6Confident104 Ų10493 Ų9355%0.54551%0.512SS..Hα-helixtrans-61.1-42.2174.4-78.4167.2000112.3L857 L858 V864 L865L857-L861 WeakPolarHBondContact O-CG 3.01Å; L857-L861 PolarHBondContact O-N 2.02Å; L858-L861 PolarHBondContact O-N 2.03Å; L861-V864 PolarHBondContact O-N 3.47Å; L861-L865 WeakPolarHBondContact O-CB 3.29Å; L861-L865 VanDerWaalsContact O-CG 3.3Å; L861-L865 WeakPolarHBondContact O-CG 3.33Å; L861-L865 PolarHBondContact O-N 2.89Å
862I83.3Confident78.1Confident76 Ų7695 Ų9539%0.3951%0.51SS..Hα-helixtrans-62.7-43.4175.8-70164000110.8L858 L859 F860 L865 L866L858-I862 HydrophobicContact CD2-CD1 4.14Å; L858-I862 HydrophobicContact CG-CD1 4.17Å; L858-I862 VanDerWaalsContact O-CG1 3.29Å; L858-I862 WeakPolarHBondContact O-CG1 3.19Å; L858-I862 PolarHBondContact O-N 3.31Å; L859-I862 PolarHBondContact O-N 2.6Å; F860-I862 PolarHBondContact O-N 3.19Å; I862-L865 PolarHBondContact O-N 3.41Å; I862-L866 HydrophobicContact CG2-CD1 3.85Å; I862-L866 HydrophobicContact CG2-CG 4.41Å; I862-L866 WeakPolarHBondContact O-CB 3.28Å; I862-L866 VanDerWaalsContact O-CG 3.27Å; I862-L866 WeakPolarHBondContact O-CG 3.13Å; I862-L866 PolarHBondContact O-N 3.17Å
863V85.9Confident78.4Confident99 Ų9997.7 Ų97.760%0.651%0.509SS*.Hα-helixtrans-64.8-40.3176.41700000111.8L859 F860 G867L859-V863 WeakPolarHBondContact O-CG2 3.3Å; L859-V863 PolarHBondContact O-N 3.4Å; F860-V863 PolarHBondContact O-N 2.74Å; V863-G867 PolarHBondContact O-N 3.32Å
864V86.1Confident78Confident63 Ų63103.8 Ų103.838%0.38252%0.524SS..Hα-helixtrans-64.8-44.4175169.70000111.3F860 L861 G867 L868F860-V864 HydrophobicContact CD1-CG2 4.2Å; F860-V864 HydrophobicContact CE1-CG2 3.9Å; F860-V864 HydrophobicContact CZ-CG2 4.16Å; F860-V864 WeakPolarHBondContact O-CG2 3.28Å; F860-V864 PolarHBondContact O-N 2.87Å; L861-V864 PolarHBondContact O-N 3.47Å; V864-G867 PolarHBondContact O-N 3.03Å; V864-L868 HydrophobicContact CG1-CD1 4.13Å; V864-L868 WeakPolarHBondContact O-CG 3.1Å; V864-L868 PolarHBondContact O-N 2.03Å
865L81.6Confident77.9Confident112 Ų112110.1 Ų110.159%0.58654%0.536SS*.Hα-helixtrans-65.2-41.4177.5-73.3168.3000112.2L861 I862 G867 L868 F869L861-L865 WeakPolarHBondContact O-CB 3.29Å; L861-L865 VanDerWaalsContact O-CG 3.3Å; L861-L865 WeakPolarHBondContact O-CG 3.33Å; L861-L865 PolarHBondContact O-N 2.89Å; I862-L865 PolarHBondContact O-N 3.41Å; L865-G867 VanDerWaalsContact C-N 3.32Å; L865-L868 PolarHBondContact O-N 2.85Å; L865-F869 WeakPolarHBondContact O-CB 2.95Å; L865-F869 PolarHBondContact O-N 3.29Å
866L82.9Confident77Confident107 Ų107111.6 Ų111.656%0.5654%0.541SS*.Hα-helixtrans-65.5-35.8172.7-71.6171.5000111.8I862 F869 A870I862-L866 HydrophobicContact CG2-CD1 3.85Å; I862-L866 HydrophobicContact CG2-CG 4.41Å; I862-L866 WeakPolarHBondContact O-CB 3.28Å; I862-L866 VanDerWaalsContact O-CG 3.27Å; I862-L866 WeakPolarHBondContact O-CG 3.13Å; I862-L866 PolarHBondContact O-N 3.17Å; L866-F869 PolarHBondContact O-N 3.24Å; L866-A870 VanDerWaalsContact O-CB 3.23Å; L866-A870 WeakPolarHBondContact O-CB 3.35Å; L866-A870 PolarHBondContact O-N 3.32Å
867G84.8Confident75.6Confident39 Ų39114.4 Ų114.440%0.40255%0.55SS..Hα-helixtrans-63.1-46.2172.400000112.7V863 V864 L865 A870 W871V863-G867 PolarHBondContact O-N 3.32Å; V864-G867 PolarHBondContact O-N 3.03Å; L865-G867 VanDerWaalsContact C-N 3.32Å; G867-A870 PolarHBondContact O-N 2.83Å; G867-W871 WeakPolarHBondContact O-CB 3.03Å; G867-W871 PolarHBondContact O-N 3.1Å
868L80.4Confident74.2Confident89 Ų89117.1 Ų117.147%0.46656%0.559SS.*Hα-helixtrans-64.1-42.2174.8-71.6170.6000111.8V864 L865 W871 H872V864-L868 HydrophobicContact CG1-CD1 4.13Å; V864-L868 WeakPolarHBondContact O-CG 3.1Å; V864-L868 PolarHBondContact O-N 2.03Å; L865-L868 PolarHBondContact O-N 2.85Å; L868-W871 HydrophobicContact CD2-CE3 4.06Å; L868-W871 HydrophobicContact CD2-CZ3 4.4Å; L868-W871 PolarHBondContact O-N 3.2Å; L868-H872 WeakPolarHBondContact O-CB 3.14Å; L868-H872 PolarHBondContact O-N 3.07Å
869F75.8Confident72.8Confident113 Ų113121.5 Ų121.550%0.49657%0.574SS.*Hα-helixtrans-64.6-39.6175.5-171.6-109.4000112L865 L866 R873L865-F869 WeakPolarHBondContact O-CB 2.95Å; L865-F869 PolarHBondContact O-N 3.29Å; L866-F869 PolarHBondContact O-N 3.24Å; F869-R873 VanDerWaalsContact CE1-NE 3.3Å; F869-R873 WeakPolarHBondContact O-CB 2.93Å; F869-R873 WeakPolarHBondContact O-CG 3.49Å; F869-R873 PolarHBondContact O-N 2.96Å
870A74.9Confident70.8Confident46 Ų46121 Ų12138%0.3859%0.59SS.*Hα-helixtrans-67.5-37.5173.300000112.3L866 G867 R873 R874L866-A870 VanDerWaalsContact O-CB 3.23Å; L866-A870 WeakPolarHBondContact O-CB 3.35Å; L866-A870 PolarHBondContact O-N 3.32Å; G867-A870 PolarHBondContact O-N 2.83Å; A870-R873 PolarHBondContact O-N 3.03Å; A870-R874 WeakPolarHBondContact O-CG 3.13Å; A870-R874 PolarHBondContact O-N 3.25Å
871W74.2Confident68.4Low145 Ų145125.3 Ų125.355%0.54960%0.603SS.*Hα-helixtrans-66.7-43.2174.4-177.350.5000111.8G867 L868 R874 R875G867-W871 WeakPolarHBondContact O-CB 3.03Å; G867-W871 PolarHBondContact O-N 3.1Å; L868-W871 HydrophobicContact CD2-CE3 4.06Å; L868-W871 HydrophobicContact CD2-CZ3 4.4Å; L868-W871 PolarHBondContact O-N 3.2Å; W871-R874 WeakPolarHBondContact O-CB 3.29Å; W871-R874 PolarHBondContact O-N 2.93Å; W871-R874 VanDerWaalsContact O-N 3.13Å; W871-R875 PolarHBondContact O-N 3.09Å
872H69.8Low66.1Low110 Ų110127 Ų12751%0.50961%0.612SS.*Hα-helixtrans-61.4-45173.8-161.7-85.2000111.6L868 R874 R875 Q876L868-H872 WeakPolarHBondContact O-CB 3.14Å; L868-H872 PolarHBondContact O-N 3.07Å; H872-R874 VanDerWaalsContact C-N 3.29Å; H872-R874 PolarHBondContact O-N 3.42Å; H872-R875 PolarHBondContact O-N 3.46Å; H872-Q876 PolarHBondContact O-N 3.3Å
873R68.2Low63.8Low161 Ų161131 Ų13161%0.60863%0.633SS**Hα-helixtrans-67-22.4173.5-78.1-173.3167.9-157.4-3.1114.2F869 A870F869-R873 VanDerWaalsContact CE1-NE 3.3Å; F869-R873 WeakPolarHBondContact O-CB 2.93Å; F869-R873 WeakPolarHBondContact O-CG 3.49Å; F869-R873 PolarHBondContact O-N 2.96Å; A870-R873 PolarHBondContact O-N 3.03Å
874R62Low61.3Low194 Ų194130 Ų13073%0.73264%0.636SS**Hα-helixtrans-75.5-47.3168.5-76.5-179.8-172.2-1524.5110.9A870 W871 H872 Q876 K877A870-R874 WeakPolarHBondContact O-CG 3.13Å; A870-R874 PolarHBondContact O-N 3.25Å; W871-R874 WeakPolarHBondContact O-CB 3.29Å; W871-R874 PolarHBondContact O-N 2.93Å; W871-R874 VanDerWaalsContact O-N 3.13Å; H872-R874 VanDerWaalsContact C-N 3.29Å; H872-R874 PolarHBondContact O-N 3.42Å; R874-Q876 VanDerWaalsContact C-N 3.34Å; R874-Q876 PolarHBondContact O-N 2.96Å; R874-K877 WeakPolarHBondContact O-CB 3.48Å; R874-K877 PolarHBondContact O-N 2.03Å
875R61.1Low59.2Low170 Ų170132.7 Ų132.764%0.64265%0.654SS**Hα-helixtrans-59-38.5176.7-93.8-172.6164.8-170.4-2.8113.6W871 H872 K877W871-R875 PolarHBondContact O-N 3.09Å; H872-R875 PolarHBondContact O-N 3.46Å; R875-K877 PolarHBondContact O-N 2.91Å
876Q56.9Low56.5Low136 Ų136138.1 Ų138.164%0.63667%0.667SS**G310 helixtrans-72.3-7.9175.2-76.1-173-39.500114.1H872 R874H872-Q876 PolarHBondContact O-N 3.3Å; R874-Q876 VanDerWaalsContact C-N 3.34Å; R874-Q876 PolarHBondContact O-N 2.96Å
877K49.4Very low54Low183 Ų183139.8 Ų139.880%0.79668%0.681SS**G310 helixtrans-90.2-2.2-173.8-127.5178-178-177.20115.2R874 R875R874-K877 WeakPolarHBondContact O-CB 3.48Å; R874-K877 PolarHBondContact O-N 2.03Å; R875-K877 PolarHBondContact O-N 2.91Å
878E48.5Very low51.2Low172 Ų172142 Ų14280%0.80469%0.691SS**G310 helixtrans-97.3-2.5-178.4-66.3-177.9154.100114
879K49.5Very low48.8Very low200 Ų200148.5 Ų148.587%0.8771%0.71SS**SBendtrans-13795.5179.2-63.6-173.1179.3-174.20110.9
880G42Very low46.7Very low80 Ų80149 Ų14983%0.82572%0.723SS**  trans150.350.1177.900000117.2
881R36.2Very low45Very low233 Ų233152.5 Ų152.588%0.87974%0.742SS**  trans-128.7136.1157.2-86.5177.1165158-10.1104
882D35.7Very low42.7Very low139 Ų139149.7 Ų149.774%0.74375%0.75SS**  cis-143.5-178.734.8-72.5-58.4000111
883L34.4Very low40.7Very low159 Ų159153.3 Ų153.383%0.83277%0.769SS**  cis-147.7170.50.5-153.768.1000109.3
884A33.2Very low38.8Very low79 Ų79156.7 Ų156.765%0.65378%0.782SS**  trans-134164.8175.700000112.1
885P41.4Very low37.1Very low119 Ų119155.2 Ų155.277%0.77379%0.785SS**  -137.2150.6101.938.9-27.3000112.5
886R25.3Very low35.3Very low227 Ų227153.5 Ų153.586%0.85779%0.794SS**  6013360.4-75.4-174.7163.7-168.3-6.7112.5
887V29.6Very low34Very low142 Ų142151.9 Ų151.986%0.86180%0.797SS**  cis-128.2163.445.3176.20000114.2
888S26.4Very low33.1Very low85 Ų85148.5 Ų148.559%0.59479%0.792SS**  trans-75.5155.7-175.8-34.10000115.6
889Y29.7Very low32Very low225 Ų225146.2 Ų146.288%0.88279%0.786SS**  -158.1161.8104.7-105.9-76.4000110.7
890T31.3Very low30.9Very low123 Ų123146 Ų14676%0.75578%0.781SS**  trans-143.1174.5-176.156.70000108.9
891P39.8Very low30Very low121 Ų121146.6 Ų146.679%0.78677%0.772SS**  cis-129.7-168.7-10.128.7-6.1000113.7
892A25.9Very low29.5Very low86 Ų86143.5 Ų143.571%0.71177%0.772SS**  trans112.5124.2138.800000120.4
893M28.4Very low29Very low185 Ų185142.6 Ų142.691%0.91178%0.777SS**  trans46.3105.1140.6-61.1177.7-179.700120.5
894R28.9Very low28.5Very low232 Ų232142.1 Ų142.188%0.87578%0.775SS**  trans-140.5149.9134.9-71.8-166.3176.1156.11.1108.6
895M26Very low28.1Very low164 Ų164145.5 Ų145.581%0.80878%0.781SS**  cis-144.1136.22.1-139.4145.8171.700110.5
896T23.3Very low27.5Very low133 Ų133144.9 Ų144.982%0.81678%0.78SS**  trans-90.9173.4162.747.70000110.3
897S30Very low27.4Very low102 Ų102143.2 Ų143.271%0.71378%0.782SS**  trans-62.1-173.3164.4-165.50000112.9
898T29.8Very low27.2Very low112 Ų112141.3 Ų141.369%0.68778%0.775SS**  trans74.2151.2170.267.90000116.9
899D26.1Very low27.1Very low125 Ų125142.6 Ų142.667%0.66878%0.784SS**  cis-168.7178.1-10.3-103.3-13.7000109
900Y24.4Very low27Very low195 Ų195137.5 Ų137.577%0.76578%0.781SS**  cis-153.71720.2-135.2-71.6000110.1
901S23.7Very low26.8Very low93 Ų93139.1 Ų139.165%0.6578%0.78SS**  trans72.9111.9139.165.90000123.7
902L25Very low26.2Very low168 Ų168138.2 Ų138.288%0.8878%0.782SS**  47.5122125.5-67.6168.3000122.1
903S25.8Very low26.2Very low119 Ų119142.7 Ų142.783%0.83279%0.788SS**  -169.6115.8119.8-77.20000113.3
904D23.4Very low26Very low149 Ų149140 Ų14080%0.79779%0.786SS**  trans55.8149.4142.9-92.2-45.4000126.8
905L25.1Very low25.8Very low150 Ų150138.3 Ų138.379%0.78579%0.785SS**  trans75.3136.3164-91.373.7000122.4
906S29.6Very low25.7Very low107 Ų107135.3 Ų135.375%0.74878%0.781SS**  trans54.5103.8173.847.40000116.9
907Q23.4Very low25.8Very low191 Ų191136.5 Ų136.589%0.89378%0.782SS**  cis64.5127.844.2-52.8-173.7-8.300113.9
908S24.2Very low25.8Very low103 Ų103136 Ų13672%0.7278%0.778SS**  cis-1581585.855.60000115.2
909S25.7Very low25.8Very low112 Ų112135.2 Ų135.278%0.78378%0.777SS**  trans63.8141.815251.20000120.1
910S27.3Very low26.1Very low117 Ų117138.8 Ų138.882%0.81878%0.783SS**  cis-155.7161.24.246.10000113.9
911H27.1Very low26.3Very low158 Ų158137.9 Ų137.973%0.73179%0.785SS**  trans-70.6157.6178.1-80.3-128.5000115.9H913H911-H913 AromaticContact CE1-NE2 3.64Å; H911-H913 AromaticContact ND1-NE2 3.08Å; H911-H913 PolarHBondContact ND1-NE2 3.1Å
912A26.3Very low26.5Very low101 Ų101138.1 Ų138.184%0.83579%0.793SS**  -157.8165.7128.500000110.3
913H27.3Very low26.7Very low181 Ų181137.8 Ų137.884%0.83879%0.791SS**  trans-125.1177-168.8-69-104.1000114.2H911H911-H913 AromaticContact CE1-NE2 3.64Å; H911-H913 AromaticContact ND1-NE2 3.08Å; H911-H913 PolarHBondContact ND1-NE2 3.1Å
914C23.5Very low26.6Very low127 Ų127136.6 Ų136.686%0.85879%0.789SS**  trans98.1171.6153.9-61.70000120.6
915F23.6Very low26.6Very low198 Ų198136 Ų13687%0.86880%0.795SS**  trans-116159.4-142.5-92.3-102000116.6
916S24.9Very low26.6Very low101 Ų101132.7 Ų132.771%0.70680%0.797SS**  trans51.999.7142.567.90000123.9
917N25.5Very low27Very low157 Ų157131.3 Ų131.384%0.8480%0.8SS**  64.4124.9111.9-159.128.9000124.4
918S29.4Very low27.8Very low92 Ų92128.5 Ų128.564%0.64380%0.798SS**  trans107.5142.2136.9-155.90000122.4
919S31.3Very low27.9Very low95 Ų95127.6 Ų127.666%0.66480%0.797SS**  trans74.9111.9157.841.10000123.1
920Y30.6Very low27.8Very low201 Ų201129 Ų12979%0.78880%0.8SS**  trans31.2141.9132.3-55.1-72.7000121.3
921H29.9Very low27.8Very low175 Ų175128.1 Ų128.181%0.8179%0.794SS**  cis-157.9-179.612.3-118.8-53.2000111.2
922A28.5Very low27.8Very low99 Ų99129.5 Ų129.582%0.81880%0.801SS**  trans91.2155.8167.700000119.5
923L27.3Very low27.7Very low160 Ų160128.5 Ų128.584%0.83879%0.793SS**  trans-109.6139.3-162.6-68.7157000113.2
924A23.8Very low27.7Very low94 Ų94124.9 Ų124.978%0.77779%0.788SS**  167123.6117.200000114.9
925C23.8Very low27.9Very low137 Ų137124.5 Ų124.593%0.92678%0.782SS**  trans37.2115145.7-54.70000123
926G25.9Very low28.1Very low81 Ų81122 Ų12284%0.83578%0.777SS**  116.677.5113.300000121.4
927G37.3Very low28.2Very low78 Ų78122.4 Ų122.480%0.80477%0.771SS**  trans66.4-160164.800000114.8
928P40.3Very low28.2Very low131 Ų131124.5 Ų124.585%0.85177%0.767SS**  cis-122.3-142.6-9.445.9-31.1000109.3
929A26.9Very low28.1Very low84 Ų84127 Ų12769%0.69477%0.774SS**  cis-159.7130.2-10.500000110.2
930T24.3Very low27.8Very low141 Ų141127.5 Ų127.587%0.86578%0.777SS**  trans-152140.6150.232.90000110.9
931S26.6Very low29.1Very low99 Ų99122.9 Ų122.969%0.69277%0.771SS**  cis-164.5143.7-26.147.30000109.3
932Q26.2Very low29Very low188 Ų188120.6 Ų120.688%0.87977%0.77SS**  trans179.6144.2135.1-102.1173.939.700113.9
933A26Very low29Very low79 Ų79124.8 Ų124.865%0.65377%0.77SS**  trans55.7109144.700000121.6
934S27.1Very low29Very low105 Ų105124.4 Ų124.473%0.73477%0.768SS**  52140.6123.366.40000122
935T26.2Very low29.3Very low120 Ų120124.3 Ų124.374%0.73676%0.762SS**  cis-171.8163.3-7.320.40000109
936L27.8Very low29.6Very low146 Ų146124.1 Ų124.176%0.76475%0.751SS**  trans73.3117151.4-76.8158.8000120.7
937D26.7Very low29.8Very low109 Ų109128.8 Ų128.858%0.58375%0.749SS**  trans69.897.3131.4-85.523.9000124.1
938R27.3Very low29.3Very low200 Ų200128.9 Ų128.976%0.75574%0.737SS**  85.3141.595.6-168.9169.594.3-153.715.8120.4
939N26.2Very low28.8Very low146 Ų146129.7 Ų129.778%0.78173%0.733SS**  trans83.5131.7164.7-77.4-1000120.7
940S26.1Very low28.7Very low105 Ų105130.9 Ų130.973%0.73473%0.728SS**  trans-100.1-168.4156.463.10000108.9
941P57.7Low28.9Very low103 Ų103133.5 Ų133.567%0.66972%0.722SS**  cis-123.9-175-27.231.4-12.5000111.7
942T28.1Very low29.1Very low128 Ų128133.6 Ų133.679%0.78572%0.715SS**  163.5140.9121.339.70000116.6
943K27.8Very low29.2Very low187 Ų187130.2 Ų130.281%0.81371%0.707SS**  trans25.2149.8141.5-72.9-178.7168.9-178.60124.4
944L26.8Very low29.6Very low152 Ų152131.5 Ų131.580%0.79672%0.718SS**  trans105.487.6133.8-119.976.7000120.7
945S29.5Very low29.9Very low92 Ų92129.3 Ų129.364%0.64371%0.711SS**  65.7137.8109-155.50000123.4
946N31.5Very low30.2Very low133 Ų133135.9 Ų135.971%0.71172%0.723SS**  trans103.7125.9130.6-103.1-12.6000121.5
947K29.6Very low30.3Very low179 Ų179134.9 Ų134.978%0.77872%0.723SS**  trans72.1157.2139.4-76.8-171.6176.6-1710120.2
948S26.7Very low30.5Very low79 Ų79134.5 Ų134.555%0.55273%0.726SS**  cis171.6167.4-31.255.80000109.1
949L29.3Very low30.4Very low148 Ų148135.5 Ų135.578%0.77573%0.732SS**  trans69.5154.5163.9-89.170.5000115.5
950D26.4Very low30.4Very low110 Ų110133.3 Ų133.359%0.58873%0.728SS**  cis-177.4147.7-31-117.92.7000109.5
951R28.5Very low30.3Very low195 Ų195137.3 Ų137.374%0.73673%0.728SS**  trans59.3166.3135.2-66.1167.364.9-154.3-10119.8
952D28.7Very low28.6Very low102 Ų102136.9 Ų136.955%0.54572%0.724SS.*  cis-153.2157-2.5-128-19.4000115.3
953T29.1Very low28.4Very low116 Ų116137.9 Ų137.971%0.71272%0.724SS**  trans25130.1136.3-51.50000123.2
954A35.3Very low28.1Very low107 Ų107134.3 Ų134.388%0.88472%0.718SS**  -160.3132127.200000110.1
955G33.5Very low28Very low58 Ų58133.3 Ų133.360%0.59871%0.713SS**  cis-175.8-164.9-3.600000111.8
956W32Very low27.8Very low258 Ų258135.1 Ų135.198%0.97772%0.715SS**  trans76.580.6179.9-64.483.8000117.5
957T30.4Very low27.5Very low125 Ų125133.3 Ų133.377%0.76771%0.713SS**  trans-67177.1150.146.50000110.6
958P29.5Very low27.3Very low101 Ų101130.6 Ų130.666%0.65670%0.703SS**  cis-147.8150.724.640-17.9000120.7
959Y24.8Very low27.4Very low221 Ų221137 Ų13787%0.86772%0.721SS**  trans64.5164.5152.5-74.2-135.5000116
960S27.4Very low27.2Very low100 Ų100136.2 Ų136.270%0.69971%0.713SS**  cis-109.4142.4-12.463.70000109
961Y24.2Very low27.2Very low189 Ų189137.3 Ų137.374%0.74172%0.718SS**  45.29978.1-103.7-113000111.5
962V21.6Very low27.1Very low94 Ų94133.3 Ų133.357%0.5772%0.719SS**  86.3133.277.3156.50000110.5
963N22.8Very low26.9Very low150 Ų150132.8 Ų132.880%0.80273%0.73SS**  trans67.4167.1170.5-70.9-7.2000113.9
964V23.4Very low26.8Very low112 Ų112134.8 Ų134.868%0.67974%0.735SS**  cis-149.5153.214.983.60000112.3
965L23.4Very low26.2Very low131 Ų131138.5 Ų138.569%0.68673%0.734SS**  trans30.7156.9144.9-66.8173.6000121
966D24.8Very low26.2Very low129 Ų129139.9 Ų139.969%0.6974%0.74SS**  cis-140.3165.418.5-99.6-48.5000108.4
967S26.9Very low26.1Very low95 Ų95139 Ų13966%0.66474%0.737SS**  cis-173.6166.7-749.80000106.6
968H25.4Very low26.1Very low123 Ų123143.9 Ų143.957%0.56974%0.742SS**  cis-152.3139.1-11.3-130.8-80.3000105.8
969F27Very low27.4Very low213 Ų213144.3 Ų144.393%0.93475%0.745SS**  trans-146.299.1148.4-134.3-79.4000108.2
970Q26.1Very low28.8Very low132 Ų132138.8 Ų138.862%0.61774%0.736SS**  trans-90.3142.3-178.4-107.7-174.1-17.700110.9S972Q970-S972 PolarHBondContact O-N 3.33Å
971I25.8Very low29Very low133 Ų133142 Ų14268%0.68274%0.741SS**  32.493.7128.5-55.4173.8000113.1
972S27.2Very low29.3Very low110 Ų110138.9 Ų138.977%0.76974%0.736SS**  69.6144.582.5-610000115.1Q970Q970-S972 PolarHBondContact O-N 3.33Å
973A24.6Very low29.8Very low92 Ų92141.9 Ų141.976%0.7674%0.742SS**  trans76.7106.3176.200000117.6
974L26.1Very low30.1Very low157 Ų157144 Ų14482%0.82274%0.74SS**  trans68.2134.2131.9-73.2162.4000122.1
975E23.6Very low30.5Very low185 Ų185144.6 Ų144.686%0.86474%0.738SS**  trans71.7167.1157.2-64.5-175.997.500118.4
976A32.5Very low30.8Very low87 Ų87143.6 Ų143.672%0.71973%0.73SS**  trans-136.7146.6-158.600000112.8
977R31.3Very low31Very low241 Ų241144.5 Ų144.591%0.90973%0.734SS**  trans179.5164.4149.6-105.1167.4-101.3-149.40113.6
978Y28.8Very low31.2Very low226 Ų226147.3 Ų147.389%0.88673%0.73SS**  trans-58.4170.7-171.7-82.3-97.9000119.1
979P56.8Low31.4Very low110 Ų110149.3 Ų149.371%0.71474%0.74SS**  trans-94.3-160.6-178.542.7-37.5000112.7
980P55.7Low31.5Very low105 Ų105146.5 Ų146.568%0.68273%0.733SS**  cis-150.8-162.214.547.6-24.7000119.7
981E31.1Very low31.6Very low169 Ų169144.9 Ų144.979%0.7974%0.736SS**  trans84.7136149.7-78.6-175.1-178.800125.2
982D31.4Very low31.8Very low122 Ų122146.8 Ų146.865%0.65274%0.742SS**  trans77.3120.1130.5-78.925.2000129.8
983F30.3Very low32.8Very low158 Ų158147.4 Ų147.469%0.69374%0.743SS**  88.8158.5124.3-111.6-88.9000127.3
984Y30.1Very low32.9Very low193 Ų193147.6 Ų147.676%0.75775%0.745SS**  trans72.4146.6167.5-73.2-91.1000121.3
985I31Very low33Very low125 Ų125149 Ų14964%0.64175%0.747SS**  cis-167.7169.5-37.6-137.6-178.4000113
986E30Very low34.2Very low110 Ų110144.5 Ų144.551%0.51474%0.735SS.*  trans18.7150163.1-56.2-157.3111.300122.6R988E986-R988 IonicContact OE1-CZ 3.17Å; E986-R988 IonicContact OE1-NE 2.81Å; E986-R988 PolarHBondContact OE1-NE 2.93Å; E986-R988 IonicContact OE1-NH2 2.7Å; E986-R988 PolarHBondContact OE1-NH2 3.26Å; E986-R988 IonicContact OE2-NE 2.72Å; E986-R988 IonicContact OE2-NH2 2.74Å
987L29.7Very low34.1Very low148 Ų148148.9 Ų148.978%0.77574%0.74SS**  -167.1167.950.2-95.599.4000109.4
988R31.4Very low34Very low155 Ų155142.7 Ų142.759%0.58573%0.733SS**  cis-179.1147.9-31.3-113.4-179.6-169.5-148.617.8110.5E986E986-R988 IonicContact OE1-CZ 3.17Å; E986-R988 IonicContact OE1-NE 2.81Å; E986-R988 PolarHBondContact OE1-NE 2.93Å; E986-R988 IonicContact OE1-NH2 2.7Å; E986-R988 PolarHBondContact OE1-NH2 3.26Å; E986-R988 IonicContact OE2-NE 2.72Å; E986-R988 IonicContact OE2-NH2 2.74Å
989H29.7Very low34.9Very low165 Ų165138.3 Ų138.376%0.76473%0.733SS**  trans65.4150.6159.7-59.3-45.4000118.2
990L28.7Very low33.7Very low153 Ų153136.4 Ų136.480%0.80173%0.733SS**  cis-165.1175.8-5.6-110170.7000107.1
991S28.8Very low32.7Very low98 Ų98136.1 Ų136.169%0.68574%0.739SS**  cis-153.6-168.46.266.10000113.1
992H29.1Very low32.6Very low174 Ų174134.3 Ų134.381%0.80674%0.744SS**  trans-96.4-174.1165.7-73-37.2000111.2
993P47.3Very low32.5Very low122 Ų122131.7 Ų131.779%0.79275%0.746SS**  cis-147.5-176.713.944.8-24.3000120.1
994A27.1Very low32.5Very low97 Ų97132.4 Ų132.480%0.80275%0.753SS**  trans123135.8136.700000119.6
995E28.6Very low32.5Very low185 Ų185128 Ų12886%0.86474%0.743SS**  trans-104.5-164.5168-51.6-173118.100109.3
996P49.2Very low32.5Very low92 Ų92130.7 Ų130.760%0.59775%0.745SS**  cis-138.5174.6-5.839.4-19.8000116.7
997H30Very low32.5Very low178 Ų178135 Ų13582%0.82476%0.757SS**  172138.5118.6-92.3-70.5000113.5
998S30.3Very low32.5Very low111 Ų111135.2 Ų135.278%0.77675%0.754SS**  trans-115179.5176.9-64.80000109
999P47.8Very low32.4Very low134 Ų134134.2 Ų134.287%0.8776%0.76SS**  cis-150-176.122.744.8-23.5000119.3
1000G31.1Very low32.5Very low70 Ų70130.9 Ų130.972%0.72275%0.752SS**  trans126.479.1164.300000114
1001A33.8Very low32.5Very low99 Ų99133.4 Ų133.482%0.81875%0.752SS**  71.9130.57200000113.2
1002C29.4Very low32.6Very low132 Ų132135.2 Ų135.289%0.89275%0.753SS**  cis-135168.48-53.60000109.7
1003G29.3Very low32.5Very low67 Ų67134.7 Ų134.769%0.69175%0.752SS**  cis117.491.114.400000110.5
1004M30.1Very low31.6Very low172 Ų172134.5 Ų134.585%0.84775%0.745SS**  68.3153.493.1-68.5-165.7178.900114.9
1005D31.1Very low31.7Very low100 Ų100138.5 Ų138.554%0.53574%0.744SS.*  cis-143177.715.9-107.4-35.6000109.1
1006R30.6Very low31.6Very low182 Ų182133 Ų13369%0.68774%0.738SS**  cis74.4141.844-122.4167.4176.71751.7112.1
1007R28.6Very low30.5Very low200 Ų200138.8 Ų138.876%0.75575%0.754SS**  cis-149.9165.726.5-67165.9-157.8-140.30.8108.9
1008Q29.9Very low30.5Very low153 Ų153138.3 Ų138.372%0.71575%0.749SS**  cis103.6128.815.6-168.9-178.38.300116.1
1009N30.9Very low30.4Very low134 Ų134139.4 Ų139.472%0.71775%0.746SS**  trans71.6153.5173.2-72.88.3000118.1
1010T30.8Very low29.4Very low96 Ų96143.9 Ų143.959%0.58975%0.747SS**  cis-171.1166-6.4240000112.8
1011Y28.4Very low29.2Very low206 Ų206149 Ų14981%0.80875%0.754SS**  trans70.9156.1157.9-62.9-54.3000120.1
1012I30.8Very low28.8Very low136 Ų136153.5 Ų153.570%0.69776%0.756SS**  cis-164.4157.3-33.6-146.3178.1000111.6
1013M27.6Very low28.5Very low162 Ų162155.6 Ų155.680%0.79875%0.752SS**  trans65.2117.1160.6-72-56.7-165.600125.8
1014D27.4Very low28.4Very low118 Ų118157.5 Ų157.563%0.63176%0.755SS**  78.9144.9121.2-14931000125.2
1015K29.6Very low28.2Very low181 Ų181155.2 Ų155.279%0.78775%0.751SS**  trans17.7136.1166.9-72.8163.8-159.3740120.4
1016G27.2Very low27.8Very low71 Ų71155.5 Ų155.573%0.73276%0.759SS**  cis145.2-179.127.600000111.9
1017F26.3Very low27.5Very low213 Ų213151.9 Ų151.993%0.93476%0.762SS**  trans77.5166.4178.7-105-94.1000119.6
1018K29.7Very low27.4Very low168 Ų168147.4 Ų147.473%0.7376%0.761SS**  trans-118.7169.7-155.3-62.9179.1163.6-170.40114.9
1019D28.9Very low27.5Very low133 Ų133144.9 Ų144.971%0.71176%0.76SS**  112.9143.4129.8-75.9-38.4000119.5
1020Y26.6Very low27.3Very low228 Ų228145 Ų14589%0.89477%0.766SS**  trans82.2144.4165.1-104.1-98.2000122.1
1021M26.1Very low27Very low177 Ų177146 Ų14687%0.87278%0.776SS**  trans-94.3154.8-178.2-56.9-178.2174.500112.1
1022K25.5Very low27Very low195 Ų195140.5 Ų140.585%0.84877%0.767SS**  -175.3161.1101.8-160.2158.9-176.5177.70112
1023E24.1Very low26.8Very low175 Ų175141.4 Ų141.482%0.81877%0.773SS**  trans-82.7148.5-172.8-56.5148.2107.100115.2
1024S25.9Very low26.6Very low107 Ų107141.5 Ų141.575%0.74878%0.776SS**  trans-144.5120.5139.260.50000107
1025V25.7Very low26.6Very low125 Ų125140.3 Ų140.376%0.75878%0.778SS**  60.212168.7179.10000111.5
1026C23.2Very low26.6Very low105 Ų105136.8 Ų136.871%0.70978%0.775SS**  cis-165.1170.7-12.6-110.20000109.5
1027S25.4Very low26.6Very low106 Ų106142.3 Ų142.374%0.74178%0.782SS**  trans71.2130.6162.4-49.30000116.3
1028S26.1Very low26.9Very low107 Ų107139.6 Ų139.675%0.74878%0.778SS**  cis71.8140.820.3108.90000113.4
1029S32Very low27Very low100 Ų100136.5 Ų136.570%0.69977%0.774SS**  cis-159.9176.8-8.2-68.60000107.5
1030T26.4Very low26.9Very low135 Ų135141 Ų14183%0.82878%0.783SS**  trans-150881557.50000115.5
1031C24.4Very low27.1Very low119 Ų119134.3 Ų134.380%0.80478%0.775SS**SBend-140.285.4129.653.40000105.9
1032S29.1Very low27.3Very low89 Ų89131.5 Ų131.562%0.62277%0.768SS**  62.26683.8-55.40000109.9
1033L26.1Very low27.5Very low156 Ų156128.9 Ų128.982%0.81776%0.762SS**  71.6115.883-71.1170.5000113.2S1035L1033-S1035 PolarHBondContact O-OG 2.9Å
1034N23.1Very low27.7Very low163 Ų163129.3 Ų129.387%0.87276%0.761SS**SBendtrans-102.6125.3154.1-168.932.6000107.3
1035S28Very low28Very low94 Ų94130.3 Ų130.366%0.65776%0.758SS**  cis-169.793.4-31.2-102.50000107.1L1033L1033-S1035 PolarHBondContact O-OG 2.9Å
1036S29Very low28.9Very low106 Ų106129.8 Ų129.874%0.74176%0.757SS**  trans-160.8103.217156.90000113.3
1037E27.9Very low30.4Very low187 Ų187129.7 Ų129.787%0.87476%0.755SS**  trans59.195.2130-60.1179135.400119.8
1038N31.6Very low30.7Very low157 Ų157131.3 Ų131.384%0.8475%0.754SS**  trans-67.5141.2151.9-178.917.7000110.1
1039P32.3Very low31.1Very low102 Ų102133.2 Ų133.266%0.66276%0.755SS**  -153.7161.1117.238-21.7000116.9
1040Y27.2Very low31.1Very low229 Ų229134 Ų13490%0.89876%0.755SS**  trans-146.1110.8135.9-116.3-76.1000111.3
1041A29.6Very low31.2Very low86 Ų86133 Ų13371%0.71175%0.752SS**  trans54.1136.416300000118.9
1042T29.8Very low31.5Very low118 Ų118136 Ų13672%0.72475%0.752SS**  cis-152.113038.641.50000115.6
1043I29.7Very low31.4Very low141 Ų141138.7 Ų138.772%0.72376%0.759SS**  trans63.2104.8133.8-52.8165.6000118.9
1044K28.5Very low32.8Very low183 Ų183136 Ų13680%0.79675%0.751SS**  -17296.5107.6-95.7-155.1176.8-174.20114.4
1045D32.2Very low33.4Very low129 Ų129136.8 Ų136.869%0.6975%0.749SS**  trans63174.4135.6-36.9-39.2000119
1046P44.5Very low33.7Very low114 Ų114137 Ų13774%0.7475%0.75SS**  -142.5-144.2-114.438.5-12.1000114.3
1047P55.8Low33.9Very low102 Ų102137.2 Ų137.266%0.66275%0.752SS**  -123.8-171.7-6025.6-4.1000113.7
1048I31.5Very low34Very low141 Ų141138.3 Ų138.372%0.72375%0.75SS**  158118.8122.8-80.5166.8000115.3
1049L35.1Very low34.3Very low146 Ų146136 Ų13676%0.76474%0.741SS**  trans35.9160139.1-71.865.3000122.4
1050T31.3Very low34.4Very low116 Ų116138.3 Ų138.371%0.71274%0.743SS**  cis-176.7172.8-5.6290000109.8
1051C28.2Very low34.6Very low114 Ų114133.2 Ų133.277%0.7773%0.729SS**  cis178.8155.9-37.2-96.60000113.1
1052K30.2Very low34.5Very low183 Ų183137.1 Ų137.180%0.79673%0.73SS**  trans79119.3147.3-79.5-172.5172.3-170.60126
1053L27.9Very low34.4Very low146 Ų146136.5 Ų136.576%0.76473%0.73SS**  62.5174.3118.8-69.9172.5000121.6
1054P55.5Low35.3Very low100 Ų100135.8 Ų135.865%0.64974%0.735SS**  cis-138.5167.83.727.6-2.2000120.8
1055E36.5Very low35.2Very low179 Ų179132.8 Ų132.884%0.83673%0.732SS**  trans62.7155.6138.8-70.5172.8-175.300124.8
1056S34Very low35.1Very low97 Ų97135.3 Ų135.368%0.67874%0.739SS**  cis-170.3175.8-21.163.30000116
1057S32.3Very low34.3Very low112 Ų112138 Ų13878%0.78374%0.744SS**  trans88.4161.2170.783.40000117.9
1058Y30.5Very low32.8Very low210 Ų210136.8 Ų136.882%0.82475%0.75SS**  cis-146.9-143.32.6-160.6-122.9000114
1059V37.4Very low32.9Very low109 Ų109135.5 Ų135.566%0.66175%0.753SS**  trans-146.7175.2-168-92.40000112.8
1060E34.7Very low33.5Very low150 Ų150134.3 Ų134.370%0.70175%0.754SS**  cis-147-124.426.2-150.7-134.7-15200118
1061M31Very low33.4Very low121 Ų121138.9 Ų138.960%0.59676%0.76SS**  trans-145.9163.5-147.6-82.4-171.7-7000121.9
1062K27.5Very low33.3Very low168 Ų168138.6 Ų138.673%0.7376%0.755SS**  trans92106132.2-91.3169.7-176175.90126.8
1063S27.5Very low33.1Very low105 Ų105137.1 Ų137.173%0.73476%0.755SS**  61.1168.8120.872.30000122.6
1064P48.4Very low33.4Very low126 Ų126136.4 Ų136.482%0.81876%0.757SS**  cis-133.9-145.51.844.7-24.7000115.9
1065V27.3Very low33.4Very low121 Ų121137.1 Ų137.173%0.73376%0.761SS**  trans-113.6144.6-157.7168.50000116.2
1066H29.7Very low32.8Very low181 Ų181133.7 Ų133.784%0.83876%0.758SS**  trans-160.1142.1137.9-108.857.6000110.6
1067M27.8Very low32.5Very low172 Ų172136.2 Ų136.285%0.84776%0.763SS**  cis98.3120.134.7-115.6-64.8-165.600114
1068G25.3Very low32.2Very low76 Ų76135.6 Ų135.678%0.78476%0.758SS**  trans150.7121.616900000116.7
1069S33.8Very low31.9Very low114 Ų114131.2 Ų131.280%0.79775%0.754SS**  trans-146.1141.9165.4173.40000107.9
1070P45.8Very low31.6Very low121 Ų121130.3 Ų130.379%0.78675%0.752SS**  -153.7146.5118.736.9-18.7000117.8
1071Y29.8Very low31.4Very low211 Ų211129.1 Ų129.183%0.82775%0.751SS**  trans29144.6132.6-107.2-108.9000125.1
1072T26.6Very low31.4Very low109 Ų109131.2 Ų131.267%0.66976%0.756SS**  trans76.8120153.325.20000122.4
1073D25.6Very low31.4Very low151 Ų151129.3 Ų129.381%0.80775%0.754SS**  trans51.3139.4142.2-63.9-36.3000124.7
1074V34.9Very low31.4Very low131 Ų131130.5 Ų130.579%0.79475%0.751SS**  trans-67.7168.2168.3-93.80000113
1075P54.2Low30.4Very low115 Ų115133.8 Ų133.875%0.74775%0.748SS**  cis-138.9-155.916.843.1-23.6000115.6
1076S25.6Very low30.3Very low108 Ų108135.7 Ų135.776%0.75575%0.749SS**  trans101145.5161.788.10000116.1
1077L26.4Very low30.3Very low150 Ų150133.7 Ų133.779%0.78575%0.75SS**  cis-162.9140.6-17.4-150.474.9000111
1078S26.2Very low30.2Very low98 Ų98133.3 Ų133.369%0.68575%0.745SS**  trans59.3164.8152.4620000119
1079T25.4Very low31.1Very low119 Ų119134.5 Ų134.573%0.7374%0.74SS**  cis-155.1136.17-18.20000112.3
1080S31Very low31Very low90 Ų90134.5 Ų134.563%0.62974%0.735SS**  trans42.4140136.574.40000126.4
1081N29.4Very low30.3Very low125 Ų125134.3 Ų134.367%0.66873%0.731SS**  87.6112.9126.9-79.5-25.3000124
1082K30.6Very low30.2Very low165 Ų165129.6 Ų129.672%0.71773%0.729SS**  86.8129.1115.3-74.4-178.4-179.9-176.20124.3
1083N28.1Very low30.4Very low127 Ų127130.3 Ų130.368%0.67973%0.733SS**  trans83109.4130.9-68.416.8000122.8
1084I27.9Very low30.5Very low131 Ų131129.1 Ų129.167%0.67273%0.731SS**  50.4115.3112.9-61.1165.3000118.8
1085Y27.1Very low30.2Very low194 Ų194130.5 Ų130.576%0.76173%0.729SS**  -171.6154.7108.1-106.9-67.7000113.8
1086E25.1Very low28.9Very low162 Ų162132.4 Ų132.476%0.75773%0.728SS**  trans19140.5154.4-78.7155.9-151.600123.5
1087V30.2Very low29Very low139 Ų139131.1 Ų131.184%0.84273%0.731SS**  -177.4142.398.5154.30000110.3
1088E26.2Very low29.1Very low163 Ų163135.6 Ų135.676%0.76274%0.738SS**  trans-104.9162.3173.1-154.9-166.8-112.500110.2
1089P44Very low29.1Very low102 Ų102134.7 Ų134.766%0.66275%0.745SS**  -159.7138.8104.638-17.5000118.8
1090T32.1Very low29.3Very low114 Ų114138.4 Ų138.470%0.69975%0.753SS**  trans63.6156135.265.60000122.8
1091V29.7Very low29Very low116 Ų116141.2 Ų141.270%0.70376%0.761SS**  cis-164.5142.7-20.3133.40000109.7V1093V1091-V1093 HydrophobicContact CG1-CG2 4.36Å
1092S27.4Very low28.9Very low112 Ų112139.9 Ų139.978%0.78376%0.762SS**  trans153.7114141.546.70000109.8
1093V31Very low28.6Very low124 Ų124136.3 Ų136.375%0.75276%0.758SS**  cis108.6140.921.1176.80000112V1091V1091-V1093 HydrophobicContact CG1-CG2 4.36Å
1094V28.9Very low28.5Very low127 Ų127140.5 Ų140.577%0.7777%0.765SS**  trans85.9120.4-171.8-174.50000113.6
1095Q27.3Very low28.3Very low160 Ų160140.6 Ų140.675%0.74877%0.766SS**  cis-154.3170.8-16.2-140.5175.3-37.600114.3
1096E26.9Very low28.2Very low154 Ų154139.5 Ų139.572%0.7277%0.768SS**  trans-38153.3176.4-65.2168.9100.300123.2
1097G27.7Very low28.7Very low81 Ų81139.1 Ų139.184%0.83577%0.771SS**  trans-172.584.1163.800000113.5
1098R28.3Very low28.8Very low244 Ų244138.5 Ų138.592%0.92177%0.769SS**  trans-59.3149-171.6-62173.2174.9177.9-3.3115.8
1099G27.3Very low29Very low80 Ų80141.3 Ų141.383%0.82578%0.775SS**  trans-175.1121.3158.900000114.7
1100H29.4Very low28.1Very low197 Ų197144.1 Ų144.191%0.91278%0.784SS**  trans-91151-172.8-115.9-96.1000115
1101N25.4Very low28.1Very low148 Ų148145.9 Ų145.979%0.79179%0.788SS**  trans-12.4141.4156.6-98.5-2.8000121.1
1102S25.5Very low28.7Very low98 Ų98146 Ų14669%0.68579%0.792SS**  82.3109.5129.9-160.20000122
1103S25.9Very low28.7Very low90 Ų90151.1 Ų151.163%0.62979%0.794SS**  82.2144.612668.60000123.6
1104Y25.2Very low28.5Very low215 Ų215152.1 Ų152.184%0.84380%0.795SS**  trans93.7140.5141-92.9-57.6000122.8
1105I23.5Very low28.5Very low132 Ų132151 Ų15168%0.67779%0.793SS**  trans90.399.2147.5-70.4163000120.3
1106Q25.1Very low28.6Very low172 Ų172151.6 Ų151.680%0.80480%0.795SS**  55140.1126.4-56.7176.6-65.100123.6
1107N36.2Very low28.9Very low153 Ų153151 Ų15182%0.81880%0.795SS**  trans-60.1161.1165.8-52.3-12.6000113.6
1108P32.5Very low29.4Very low126 Ų126153.5 Ų153.582%0.81880%0.797SS**  -116.9169.5125.8-2.923.4000113.5
1109Y29.2Very low29.6Very low222 Ų222144.4 Ų144.487%0.87178%0.78SS**  trans-80.4154.8175.4-83.8-108.9000112.3
1110D26Very low29.9Very low161 Ų161147.7 Ų147.786%0.86177%0.773SS**  -162.1165113.9-124.8-26.9000114.8
1111L31.9Very low30Very low151 Ų151148.1 Ų148.179%0.79177%0.768SS**  trans-147.3132.7177.6-119.4173.9000109.2
1112P41.8Very low30.5Very low119 Ų119145.9 Ų145.977%0.77376%0.756SS**  -152.9144.712633.5-14.8000118.2
1113R27.4Very low30.8Very low219 Ų219148 Ų14883%0.82676%0.759SS**  trans24.1132.3142-78-178.8162.5-173.1-5.1122.6
1114N27.2Very low30.9Very low146 Ų146151 Ų15178%0.78177%0.767SS**  trans57.5138.3132.1-5817.8000118.5
1115S28.7Very low32.2Very low103 Ų103145.9 Ų145.972%0.7276%0.76SS**  cis-168.1174.632.8350000108.2
1116H30.3Very low32.5Very low173 Ų173145.9 Ų145.980%0.80177%0.766SS**  -171.9165.860.4-140.5-84.6000113.4
1117I32.6Very low32.6Very low141 Ų141147.6 Ų147.672%0.72377%0.765SS**  trans-110.7153175.2-37.8174.2000109
1118P37.4Very low32Very low133 Ų133148.1 Ų148.186%0.86476%0.763SS**  -141.7156.8113.238.6-26.9000113.9
1119G33Very low32Very low54 Ų54147.4 Ų147.456%0.55776%0.761SS**  cis152.8120.4-13.400000115.2
1120H33.2Very low32.6Very low149 Ų149142.5 Ų142.569%0.6976%0.756SS**  trans60158.8155.4-65.2-85.5000119.4D1122H1120-D1122 IonicContact CE1-OD1 3.85Å; H1120-D1122 IonicContact CE1-OD2 3.58Å; H1120-D1122 IonicContact CG-OD2 2.68Å; H1120-D1122 VanDerWaalsContact ND1-CG 3.3Å; H1120-D1122 IonicContact ND1-OD1 3.34Å; H1120-D1122 PolarHBondContact ND1-OD1 2.81Å; H1120-D1122 VanDerWaalsContact ND1-OD1 3.16Å; H1120-D1122 IonicContact ND1-OD2 3.51Å; H1120-D1122 PolarHBondContact ND1-OD2 3.24Å
1121Y32.6Very low32.7Very low206 Ų206138.9 Ų138.981%0.80875%0.749SS**  cis-123.2150.814.1-76.1-100.1000111.1
1122D34.5Very low32.5Very low100 Ų100139.8 Ų139.854%0.53575%0.754SS.*  72.5154.354.9-43.1-41.7000113.8H1120H1120-D1122 IonicContact CE1-OD1 3.85Å; H1120-D1122 IonicContact CE1-OD2 3.58Å; H1120-D1122 IonicContact CG-OD2 2.68Å; H1120-D1122 VanDerWaalsContact ND1-CG 3.3Å; H1120-D1122 IonicContact ND1-OD1 3.34Å; H1120-D1122 PolarHBondContact ND1-OD1 2.81Å; H1120-D1122 VanDerWaalsContact ND1-OD1 3.16Å; H1120-D1122 IonicContact ND1-OD2 3.51Å; H1120-D1122 PolarHBondContact ND1-OD2 3.24Å
1123L33.5Very low31.8Very low143 Ų143137.7 Ų137.775%0.74975%0.754SS**  cis-149.1172.522.5-63158000108.5
1124L27.9Very low32.6Very low152 Ų152132.9 Ų132.980%0.79675%0.751SS**  cis-163.5159.4-22.1-102.3173.8000108.3
1125P52.5Low32.7Very low108 Ų108130.8 Ų130.870%0.70175%0.748SS**  trans-118179.6-171.441.9-32.6000117.7
1126V29.2Very low32.8Very low133 Ų133133.4 Ų133.481%0.80675%0.749SS**  trans79.9120.7160.8-174.40000120.3
1127R26.1Very low33Very low208 Ų208131.1 Ų131.179%0.78574%0.743SS**  -179.7140.6124.2-103.9-179.5173.4-163.22.9117.1
1128Q24.5Very low33Very low163 Ų163132.1 Ų132.176%0.76274%0.742SS**  trans60.7135.6140.4-70.7172.3-50.400124
1129S33.2Very low32.9Very low112 Ų112133.7 Ų133.778%0.78374%0.738SS**  trans-84.4177.7155.1-28.10000110.7
1130P42.1Very low33.1Very low119 Ų119140.2 Ų140.277%0.77378%0.775SS**  cis-144.3-17512.244.3-24.9000118.1
1131A27.1Very low33.1Very low85 Ų85139.8 Ų139.870%0.70278%0.779SS**  trans85.4153.9147.100000122.7
1132N27.9Very low33.2Very low169 Ų169136.3 Ų136.390%0.90478%0.777SS**  trans78.3135.5171.4-59-18.5000119.7
1133G26.3Very low33.1Very low75 Ų75138.3 Ų138.377%0.77379%0.791SS**  trans-115.3-144.2164.900000110.2
1134P44.7Very low33.1Very low118 Ų118138 Ų13877%0.76679%0.793SS**  cis-129.9-171.6-543.4-28.1000113.9
1135S28.8Very low33.4Very low103 Ų103137.1 Ų137.172%0.7279%0.793SS**  trans67.2166.6165.682.40000116
1136Q31.3Very low32.1Very low158 Ų158139.1 Ų139.174%0.73880%0.799SS**  cis-156.7153.5-8.2-143.9176.3-62.900110.8
1137D34.8Very low32.3Very low124 Ų124139.5 Ų139.566%0.66380%0.799SS**  trans63.5144.4146.8-91.4-44.4000125.6
1138K31.7Very low32.8Very low163 Ų163134.2 Ų134.271%0.70980%0.8SS**  trans75.4125149.1-76.4175.6175.4-177.20123.6
1139Q36.5Very low33.5Very low165 Ų165131.8 Ų131.877%0.77180%0.803SS**  trans60131.6133.4-59.9173.4-73.300118.1
1140S37.8Very low33.5Very low191 Ų191133.6 Ų133.6100%1.33681%0.805SS**  cis-138.3022.1-49.30000112.6

Retrieved 1,140 of 1,140 residues in 462.6 ms (Link to these results)