A0A087XZU0_POEFO Loading...

Coronin

F-actin regulator involved in anterograde Golgi to endosome transport: upon ubiquitination via 'Lys-33'-linked ubiquitin chains by the BCR(KLHL20) E3 ubiquitin ligase complex, interacts with EPS15 and localizes to the trans-Golgi network, where it promotes actin polymerization, thereby facilitating post-Golgi trafficking. May play a role in the maintenance of the Golgi apparatus morphology.

AlphaFold DB , UniProt , Accession A0A087XZU0, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 924 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M30Very low62.5Low237 Ų237136 Ų136100%1.16764%0.643SS**  084.60-76177.1-171.800109.8R3M1-R3 PolarHBondContact O-N 2.93Å
2N28.6Very low64.8Low169 Ų169124.8 Ų124.890%0.90459%0.59SS**  trans-89.489.9164.6-85.5-12.6000107.2F4N2-F4 PolarHBondContact O-N 3.06Å
3R34.1Very low66.7Low231 Ų231118.4 Ų118.487%0.87256%0.564SS**  trans-56.3132.1169.5-89.9179.4169.7174.1-3.4108.4M1 K5M1-R3 PolarHBondContact O-N 2.93Å; R3-K5 PolarHBondContact O-N 2.74Å
4F41.3Very low68.7Low209 Ų209112.6 Ų112.692%0.91754%0.542SS*.  trans-42.592.2173.2-65.4-91.9000112.1N2 T6N2-F4 PolarHBondContact O-N 3.06Å; F4-T6 PolarHBondContact O-N 2.87Å
5K51.5Low70.2Confident204 Ų204113.1 Ų113.189%0.88754%0.54SS*.  trans-75.9102.6165.3-82.5-174.7176.6-179.90106.4R3 S7R3-K5 PolarHBondContact O-N 2.74Å; K5-S7 PolarHBondContact O-N 2.86Å
6T66.5Low71.6Confident114 Ų114109.3 Ų109.370%0.69953%0.526SS*.  trans-61.7130.3171.6-57.40000107.9F4 K8 K10F4-T6 PolarHBondContact O-N 2.87Å; T6-K8 PolarHBondContact O-N 3.35Å; T6-K10 HydrophobicContact CG2-CD 4.4Å
7S83.4Confident72.5Confident33 Ų33104.6 Ų104.623%0.23151%0.509CS..  trans-59131.7178177.10000110.8K5 F9 K10 E290K5-S7 PolarHBondContact O-N 2.86Å; S7-F9 PolarHBondContact O-N 3.42Å; S7-F9 PolarHBondContact OG-N 2.96Å; S7-F9 VanDerWaalsContact OG-N 3.17Å; S7-K10 WeakPolarHBondContact O-CB 3.14Å; S7-K10 PolarHBondContact O-N 3.37Å; S7-E290 VanDerWaalsContact CB-CD 3.5Å; S7-E290 WeakPolarHBondContact CB-OE1 3.5Å; S7-E290 WeakPolarHBondContact CB-OE2 3.13Å; S7-E290 PolarHBondContact OG-OE1 3.29Å; S7-E290 PolarHBondContact OG-OE2 3.35Å
8K89.1Confident73.2Confident89 Ų89108.1 Ų108.139%0.38752%0.522SS..THydrogen-bonded Turntrans-68.6-14.217561.5-173.4176.7179.30112.9T6 D358 L359T6-K8 PolarHBondContact O-N 3.35Å; K8-D358 VanDerWaalsContact CD-O 3.23Å; K8-D358 WeakPolarHBondContact CD-O 3.09Å; K8-D358 WeakPolarHBondContact CE-O 3Å; K8-D358 PolarHBondContact NZ-O 3.05Å; K8-L359 HydrophobicContact CB-CD2 4.49Å; K8-L359 HydrophobicContact CD-CD2 4.39Å; K8-L359 HydrophobicContact CG-CD2 4.47Å
9F91.9Very high73.7Confident8 Ų8109.5 Ų109.54%0.03553%0.525CS..THydrogen-bonded Turntrans-101.4-2.8179.6-53.3-64.7000113.4S7 N11 T12 T273 L275 V301 V328 V346 L359S7-F9 PolarHBondContact O-N 3.42Å; S7-F9 PolarHBondContact OG-N 2.96Å; S7-F9 VanDerWaalsContact OG-N 3.17Å; F9-N11 PolarHBondContact O-N 3.49Å; F9-N11 VanDerWaalsContact O-N 3.07Å; F9-T12 WeakPolarHBondContact O-CB 3.41Å; F9-T12 PolarHBondContact O-N 3.04Å; F9-T12 PolarHBondContact O-OG1 2.73Å; F9-T273 HydrophobicContact CD1-CG2 4.22Å; F9-T273 VanDerWaalsContact CD2-O 3.24Å; F9-T273 WeakPolarHBondContact CD2-O 3.46Å; F9-T273 HydrophobicContact CE1-CG2 3.66Å; F9-T273 VanDerWaalsContact CE2-CA 3.49Å; F9-T273 HydrophobicContact CE2-CG2 4.14Å; F9-T273 WeakPolarHBondContact CE2-O 3.11Å; F9-T273 HydrophobicContact CZ-CG2 3.58Å; F9-L275 HydrophobicContact CB-CD1 4.34Å; F9-L275 HydrophobicContact CB-CD2 4.1Å; F9-L275 HydrophobicContact CB-CG 4.36Å; F9-V301 WeakPolarHBondContact O-CG1 3.2Å; F9-V328 HydrophobicContact CD1-CG1 4.32Å; F9-V328 HydrophobicContact CE1-CG1 4.01Å; F9-V346 HydrophobicContact CD1-CG2 3.95Å; F9-L359 HydrophobicContact CE1-CD2 4.26Å
10K85.9Confident74.1Confident108 Ų108111.5 Ų111.547%0.4753%0.533SS..THydrogen-bonded Turntrans-57.3-27.5-177.5-175.7176179179.60114.2T6 S7T6-K10 HydrophobicContact CG2-CD 4.4Å; S7-K10 WeakPolarHBondContact O-CB 3.14Å; S7-K10 PolarHBondContact O-N 3.37Å
11N85.2Confident74.6Confident94 Ų94107.1 Ų107.150%0.50352%0.518SS..THydrogen-bonded Turntrans-103.418.4-179.1-63.5-36.2000112.8F9 T13 P347F9-N11 PolarHBondContact O-N 3.49Å; F9-N11 VanDerWaalsContact O-N 3.07Å; N11-T13 PolarHBondContact O-N 2.98Å; N11-P347 WeakPolarHBondContact O-CD 3.23Å
12T90.4Very high77.5Confident1 Ų197.2 Ų97.21%0.00647%0.468CS..  trans-62.3124.5179.8-55.40000109.9F9 L275 S302 V328 Y344 Q345F9-T12 WeakPolarHBondContact O-CB 3.41Å; F9-T12 PolarHBondContact O-N 3.04Å; F9-T12 PolarHBondContact O-OG1 2.73Å; T12-L275 HydrophobicContact CG2-CD1 4.28Å; T12-S302 WeakPolarHBondContact O-CB 3.5Å; T12-S302 PolarHBondContact O-OG 2.91Å; T12-V328 HydrophobicContact CG2-CG2 3.71Å; T12-Y344 HydrophobicContact CG2-CD1 4.22Å; T12-Y344 HydrophobicContact CG2-CG 4.46Å; T12-Q345 WeakPolarHBondContact CA-O 3.34Å
13T88.8Confident80.6Confident42 Ų4289.2 Ų89.226%0.25843%0.425SS..EExtended strand (participates in β ladder)trans-109.8135.2-177.250.30000111.2N11 Q345 P347N11-T13 PolarHBondContact O-N 2.98Å; T13-Q345 PolarHBondContact N-O 2.9Å; T13-Q345 PolarHBondContact O-N 3.33Å; T13-Q345 PolarHBondContact OG1-O 2.8Å; T13-P347 HydrophobicContact CG2-CG 4.12Å
14P94.5Very high83.2Confident38 Ų3881.6 Ų81.625%0.24740%0.402CS..EExtended strand (participates in β ladder)trans-72145.6172.130-33.2000110.8C304 I342 S343 Y344P14-C304 HydrophobicContact CB-CB 3.64Å; P14-C304 HydrophobicContact CG-CB 3.73Å; P14-I342 HydrophobicContact CB-CG2 4.18Å; P14-S343 CarbonylContact C-O 3.54Å; P14-Y344 HydrophobicContact CB-CD1 4.12Å; P14-Y344 HydrophobicContact CB-CE1 3.64Å; P14-Y344 HydrophobicContact CB-CE2 4.48Å; P14-Y344 HydrophobicContact CG-CE1 4.32Å
15K92.2Very high85.3Confident120 Ų12078.6 Ų78.652%0.52240%0.395SS..EExtended strand (participates in β ladder)trans-133.998.4173.1-175.3179-178.7-179.30107.6S343K15-S343 WeakPolarHBondContact CB-O 3.19Å; K15-S343 PolarHBondContact N-O 2.71Å; K15-S343 PolarHBondContact O-N 3.47Å
16V91.8Very high87Confident52 Ų5269 Ų6932%0.31535%0.354SS..EExtended strand (participates in β ladder)trans-67.8130.7173.4-173.10000108.1C304 V340 I342V16-C304 WeakPolarHBondContact CG2-SG 3.34Å; V16-V340 HydrophobicContact CG1-CG1 3.63Å; V16-I342 HydrophobicContact CG2-CG1 4.49Å; V16-I342 HydrophobicContact CG2-CG2 4.37Å
17A86.6Confident87.9Confident29 Ų2969.5 Ų69.524%0.2435%0.348CS..PPolyproline II helixtrans-58143.9173.900000110.1W22 P341A17-W22 PolarHBondContact O-NE1 3.32Å; A17-P341 HydrophobicContact CB-CB 4.22Å; A17-P341 HydrophobicContact CB-CG 4.37Å; A17-P341 WeakPolarHBondContact CB-O 2.94Å; A17-P341 PolarHBondContact N-O 2.72Å
18K85.9Confident87.9Confident168 Ų16868.2 Ų68.273%0.7334%0.339SS*.PPolyproline II helixtrans-63.2161.6169.4-60.4-176.9175.7-177.50109.7E20 G21 W22K18-E20 WeakPolarHBondContact CB-OE2 3.03Å; K18-E20 PolarHBondContact O-N 3.43Å; K18-G21 WeakPolarHBondContact O-CA 3.29Å; K18-G21 PolarHBondContact O-N 3.29Å; K18-W22 PolarHBondContact O-NE1 3.33Å
19K82.9Confident87.1Confident135 Ų13564.4 Ų64.459%0.58733%0.325SS*.G310 helixtrans-55.6-29.4-176.2-70.8-171.8175.9-177.30113.8G21 W22K19-G21 PolarHBondContact O-N 3.2Å; K19-W22 HydrophobicContact CG-CD2 4.29Å; K19-W22 HydrophobicContact CG-CE3 4.36Å; K19-W22 HydrophobicContact CG-CH2 4.17Å; K19-W22 HydrophobicContact CG-CZ2 4.06Å; K19-W22 HydrophobicContact CG-CZ3 4.32Å; K19-W22 WeakPolarHBondContact O-CB 3.34Å; K19-W22 PolarHBondContact O-N 3.06Å
20E81.6Confident86Confident148 Ų14867.3 Ų67.369%0.69235%0.346SS*.G310 helixtrans-68.8-23.9175.8-52.777.3-163.700112.5K18K18-E20 WeakPolarHBondContact CB-OE2 3.03Å; K18-E20 PolarHBondContact O-N 3.43Å
21G84.4Confident85.2Confident21 Ų2164.7 Ų64.722%0.21634%0.337CS..G310 helixtrans-91.56.9174.700000114K18 K19 W69 P341K18-G21 WeakPolarHBondContact O-CA 3.29Å; K18-G21 PolarHBondContact O-N 3.29Å; K19-G21 PolarHBondContact O-N 3.2Å; G21-W69 WeakPolarHBondContact O-CH2 3.41Å; G21-P341 WeakPolarHBondContact O-CD 3.47Å
22W91.6Very high84.3Confident28 Ų2863.6 Ų63.611%0.10634%0.337CS..SBendtrans-85.8143.4175.5-64.37.8000110.2A17 K18 K19 N24 D307 C338 V340A17-W22 PolarHBondContact O-NE1 3.32Å; K18-W22 PolarHBondContact O-NE1 3.33Å; K19-W22 HydrophobicContact CG-CD2 4.29Å; K19-W22 HydrophobicContact CG-CE3 4.36Å; K19-W22 HydrophobicContact CG-CH2 4.17Å; K19-W22 HydrophobicContact CG-CZ2 4.06Å; K19-W22 HydrophobicContact CG-CZ3 4.32Å; K19-W22 WeakPolarHBondContact O-CB 3.34Å; K19-W22 PolarHBondContact O-N 3.06Å; W22-N24 PolarHBondContact O-N 2.81Å; W22-N24 PolarHBondContact O-ND2 2.97Å; W22-N24 VanDerWaalsContact O-ND2 3.12Å; W22-D307 HydrophobicContact CH2-CB 4.21Å; W22-C338 HydrophobicContact CE3-CB 4.31Å; W22-C338 VanDerWaalsContact CE3-SG 3.54Å; W22-V340 HydrophobicContact CD2-CG2 3.94Å; W22-V340 HydrophobicContact CE3-CG2 4.22Å; W22-V340 HydrophobicContact CG-CG2 4.35Å; W22-V340 HydrophobicContact CH2-CG2 4.49Å; W22-V340 HydrophobicContact CZ2-CG1 4.4Å; W22-V340 HydrophobicContact CZ2-CG2 4.26Å; W22-V340 HydrophobicContact CZ3-CG2 4.47Å
23I92.8Very high83.4Confident2 Ų263.9 Ų63.91%0.0134%0.339CS..BIsolated β-bridgetrans-85.297.1172.3-45.9179.8000107T60 W69 V71 C338 I339I23-T60 HydrophobicContact CD1-CG2 3.87Å; I23-T60 HydrophobicContact CG2-CG2 4.09Å; I23-W69 HydrophobicContact CB-CG 4.38Å; I23-W69 HydrophobicContact CD1-CG 4.44Å; I23-W69 HydrophobicContact CG1-CD2 3.94Å; I23-W69 HydrophobicContact CG1-CG 3.92Å; I23-W69 HydrophobicContact CG1-CZ2 4.45Å; I23-W69 HydrophobicContact CG2-CB 3.92Å; I23-W69 HydrophobicContact CG2-CG 4.04Å; I23-V71 HydrophobicContact CG2-CG2 3.96Å; I23-C338 CarbonylContact O-C 3.56Å; I23-C338 WeakPolarHBondContact O-CA 3.43Å; I23-C338 WeakPolarHBondContact O-CB 3.29Å; I23-I339 HydrophobicContact CB-CB 4.06Å; I23-I339 HydrophobicContact CD1-CB 4.2Å; I23-I339 HydrophobicContact CD1-CD1 4.49Å; I23-I339 HydrophobicContact CD1-CG2 4.2Å; I23-I339 HydrophobicContact CG1-CB 4.33Å; I23-I339 PolarHBondContact N-O 3.47Å; I23-I339 PolarHBondContact O-N 2.82Å
24N89.6Confident82.7Confident71 Ų7162.6 Ų62.638%0.3833%0.329SS..  trans-90179.4-176.4-63.2-63.9000111.8W22 I26W22-N24 PolarHBondContact O-N 2.81Å; W22-N24 PolarHBondContact O-ND2 2.97Å; W22-N24 VanDerWaalsContact O-ND2 3.12Å; N24-I26 VanDerWaalsContact C-N 3.3Å; N24-I26 PolarHBondContact O-N 2.99Å
25N83.8Confident82Confident145 Ų14560.9 Ų60.978%0.77532%0.319SS*.SBendtrans63.730.3177.6-55.1-37.5000114.3
26I88.3Confident81.3Confident4 Ų457 Ų572%0.02131%0.307CS..  trans-102.8159.2170.375.2176.2000109.6N24 F47 V71 L334 S337 I339N24-I26 VanDerWaalsContact C-N 3.3Å; N24-I26 PolarHBondContact O-N 2.99Å; I26-F47 HydrophobicContact CB-CE2 3.69Å; I26-F47 HydrophobicContact CB-CZ 3.73Å; I26-F47 HydrophobicContact CD1-CD2 4.48Å; I26-F47 HydrophobicContact CD1-CE2 4.23Å; I26-F47 HydrophobicContact CG1-CE2 4.47Å; I26-F47 HydrophobicContact CG2-CE1 4.16Å; I26-F47 HydrophobicContact CG2-CE2 3.97Å; I26-F47 HydrophobicContact CG2-CZ 3.46Å; I26-F47 VanDerWaalsContact CG2-CZ 3.46Å; I26-V71 HydrophobicContact CG2-CG1 4.06Å; I26-V71 HydrophobicContact CG2-CG2 3.89Å; I26-L334 HydrophobicContact CD1-CD1 3.43Å; I26-L334 VanDerWaalsContact CD1-CD1 3.43Å; I26-S337 VanDerWaalsContact CG1-C 3.44Å; I26-S337 WeakPolarHBondContact CG1-O 2.88Å; I26-S337 PolarHBondContact N-O 2.97Å; I26-S337 CarbonylContact O-C 3.51Å; I26-S337 WeakPolarHBondContact O-CA 3.36Å; I26-I339 HydrophobicContact CD1-CB 4.45Å; I26-I339 HydrophobicContact CD1-CD1 3.91Å; I26-I339 HydrophobicContact CD1-CG1 3.59Å
27H84.6Confident81.2Confident124 Ų12455 Ų5557%0.57429%0.294SS*.  trans-130.4102.7170.3-63.584.1000107T49 D50H27-T49 WeakPolarHBondContact O-CA 3.47Å; H27-T49 WeakPolarHBondContact O-CB 3.29Å; H27-T49 PolarHBondContact O-OG1 2.94Å; H27-D50 PolarHBondContact O-N 2.77Å; H27-D50 VanDerWaalsContact O-N 3.15Å
28A83.3Confident81.7Confident5 Ų553.7 Ų53.74%0.04128%0.283CS..BIsolated β-bridgetrans-66.6141.1-176.800000111.4N48 D50 R311 L334 T335 D336A28-N48 WeakPolarHBondContact CA-O 3.36Å; A28-D50 VanDerWaalsContact O-OD2 3.08Å; A28-R311 HydrophobicContact CB-CB 4.38Å; A28-R311 HydrophobicContact CB-CG 4.36Å; A28-L334 HydrophobicContact CB-CD1 4.1Å; A28-L334 HydrophobicContact CB-CD2 4.07Å; A28-L334 HydrophobicContact CB-CG 4.02Å; A28-T335 WeakPolarHBondContact CB-O 3.31Å; A28-D336 PolarHBondContact N-O 3.21Å
29G72.9Confident82.3Confident9 Ų946.4 Ų46.49%0.09325%0.253CS..PPolyproline II helixtrans-68.6156.3179.900000114.3I31 N48 D50G29-I31 PolarHBondContact O-N 3.31Å; G29-N48 PolarHBondContact N-O 3.14Å; G29-D50 VanDerWaalsContact C-OD1 3.31Å; G29-D50 WeakPolarHBondContact CA-OD1 3.48Å
30S69.6Low83Confident70 Ų7040.5 Ų40.549%0.4923%0.229SC..PPolyproline II helixtrans-56.9131.2170.2-178.50000112.6S32 D50S30-S32 PolarHBondContact O-N 3.43Å; S30-S32 VanDerWaalsContact O-N 3.16Å; S30-D50 PolarHBondContact N-OD1 2.84Å
31I68Low83.7Confident53 Ų5333.7 Ų33.727%0.27220%0.198SC..  trans-82.692.5178.4-60.5162.2000109.2G29 H37 I281 R311G29-I31 PolarHBondContact O-N 3.31Å; I31-H37 WeakPolarHBondContact CG2-NE2 3.43Å; I31-I281 HydrophobicContact CD1-CG2 3.59Å; I31-R311 HydrophobicContact CD1-CB 4.21Å; I31-R311 HydrophobicContact CD1-CG 4.4Å
32S66Low84.1Confident71 Ų7133.9 Ų33.950%0.49720%0.196SC..  trans-128.48.6178.660.80000113.9S30 L80S30-S32 PolarHBondContact O-N 3.43Å; S30-S32 VanDerWaalsContact O-N 3.16Å; S32-L80 WeakPolarHBondContact OG-CD2 3.49Å
33C71.6Confident84.3Confident7 Ų736.1 Ų36.15%0.04721%0.206CC..SBendtrans-135.2172.5-176.857.40000112H37 L80 T82C33-H37 PolarHBondContact SG-CE1 3.39Å; C33-L80 HydrophobicContact CB-CD2 4.35Å; C33-T82 HydrophobicContact CB-CG2 4Å; C33-T82 PolarHBondContact SG-O 3.14Å
34Q75.4Confident84.5Confident14 Ų1436 Ų367%0.06521%0.206CC..SBendtrans-93.82.5-172.5-59.3-61.2-23.600114.1L132 D217 R219Q34-L132 HydrophobicContact CB-CD2 4.27Å; Q34-D217 VanDerWaalsContact NE2-CG 3.28Å; Q34-D217 PolarHBondContact NE2-OD1 2.88Å; Q34-D217 PolarHBondContact NE2-OD2 3.01Å; Q34-R219 VanDerWaalsContact C-NH2 3.29Å; Q34-R219 PolarHBondContact O-NE 2.82Å; Q34-R219 PolarHBondContact O-NH1 2.95Å; Q34-R219 PolarHBondContact O-NH2 3.33Å
35G78.4Confident84.8Confident2 Ų232.7 Ų32.72%0.02119%0.188CC..SBendtrans-71.9-177.2178.100000114.6T82 D83 R219G35-T82 WeakPolarHBondContact CA-O 3.16Å; G35-T82 PolarHBondContact N-O 2.91Å; G35-D83 WeakPolarHBondContact CA-OD1 3.23Å; G35-R219 PolarHBondContact O-NH2 2.86Å
36S77.9Confident85.5Confident39 Ų3925.8 Ų25.827%0.27315%0.151SC..  trans-85.7-11.5-179.9-61.70000113.9I38 D83S36-I38 PolarHBondContact O-N 3.3Å; S36-D83 PolarHBondContact N-OD1 2.91Å
37H91.1Very high85.8Confident9 Ų925.7 Ų25.74%0.04215%0.15CC..SBendtrans60.9-13.2-178.2-51.6-65000116.9I31 C33 F47 N48 R311 L334I31-H37 WeakPolarHBondContact CG2-NE2 3.43Å; C33-H37 PolarHBondContact SG-CE1 3.39Å; H37-F47 CarbonylContact O-C 3.49Å; H37-F47 VanDerWaalsContact O-CA 3.28Å; H37-F47 WeakPolarHBondContact O-CA 3.47Å; H37-N48 PolarHBondContact O-N 2.55Å; H37-N48 PolarHBondContact O-OD1 2.73Å; H37-R311 PolarHBondContact CD2-O 3.2Å; H37-L334 HydrophobicContact CB-CD2 4.25Å
38I96.4Very high86.1Confident2 Ų220 Ų201%0.0112%0.124CC..EExtended strand (participates in β ladder)trans-147.9143.5173.2-179.5167.6000108.3S36 V45 A46 F47 A313 A314 L332 L334 I339S36-I38 PolarHBondContact O-N 3.3Å; I38-V45 HydrophobicContact CD1-CG1 3.82Å; I38-V45 HydrophobicContact CG1-CG1 3.92Å; I38-A46 CarbonylContact C-O 3.58Å; I38-A46 VanDerWaalsContact CA-O 3.28Å; I38-A46 WeakPolarHBondContact CA-O 3.31Å; I38-F47 HydrophobicContact CB-CB 4.1Å; I38-F47 HydrophobicContact CD1-CB 4.45Å; I38-F47 HydrophobicContact CG1-CB 4.12Å; I38-A313 VanDerWaalsContact CG2-C 3.44Å; I38-A313 VanDerWaalsContact CG2-N 3.34Å; I38-A314 HydrophobicContact CB-CB 4.47Å; I38-A314 HydrophobicContact CG1-CB 4.04Å; I38-A314 HydrophobicContact CG2-CB 4.02Å; I38-L332 HydrophobicContact CD1-CB 4.08Å; I38-L334 HydrophobicContact CB-CB 4.26Å; I38-L334 HydrophobicContact CB-CD2 4.31Å; I38-L334 HydrophobicContact CD1-CB 4.1Å; I38-L334 HydrophobicContact CG2-CB 4.04Å; I38-I339 HydrophobicContact CD1-CD1 3.84Å; I38-I339 HydrophobicContact CD1-CG1 3.81Å; I38-I339 HydrophobicContact CD1-CG2 4.15Å
39T97.4Very high86.4Confident16 Ų1620 Ų2010%0.09812%0.124CC..EExtended strand (participates in β ladder)trans-144.7158.7173.2-1730000109.9V45 A46 M84 F86 L94T39-V45 WeakPolarHBondContact O-CA 3.22Å; T39-A46 HydrophobicContact CG2-CB 4.07Å; T39-A46 PolarHBondContact N-O 3.11Å; T39-A46 PolarHBondContact O-N 2.96Å; T39-M84 HydrophobicContact CG2-CB 4.4Å; T39-M84 HydrophobicContact CG2-CG 3.67Å; T39-M84 HydrophobicContact CG2-SD 4.09Å; T39-F86 HydrophobicContact CG2-CD2 3.61Å; T39-F86 HydrophobicContact CG2-CE2 3.87Å; T39-L94 HydrophobicContact CG2-CD1 3.95Å
40A97.8Very high86.1Confident10 Ų1024.1 Ų24.18%0.08314%0.144CC..EExtended strand (participates in β ladder)trans-140.4137.1-177.800000112L44 V45 L332A40-L44 CarbonylContact C-O 3.53Å; A40-L44 WeakPolarHBondContact CA-O 3.47Å; A40-V45 HydrophobicContact CB-CG2 4.2Å; A40-L332 HydrophobicContact CB-CD1 3.97Å
41S96.9Very high85.9Confident5 Ų526.2 Ų26.24%0.03515%0.146CC..  trans-92.1-175.116179.50000109.8K43 L44 V62 E91 P317S41-K43 PolarHBondContact O-N 3Å; S41-K43 PolarHBondContact OG-N 3.11Å; S41-K43 VanDerWaalsContact OG-N 3.12Å; S41-L44 PolarHBondContact N-O 3.3Å; S41-L44 PolarHBondContact OG-N 3.36Å; S41-V62 WeakPolarHBondContact O-CG2 3.37Å; S41-E91 WeakPolarHBondContact CB-O 3.38Å; S41-E91 PolarHBondContact OG-O 2.9Å; S41-P317 WeakPolarHBondContact O-CD 3.37Å
42S93.6Very high85Confident26 Ų2629.2 Ų29.218%0.18218%0.178CC..SBendtrans-64.6-16171.6-58.60000112.9A320S42-A320 WeakPolarHBondContact O-CB 3.24Å
43K94.4Very high84.8Confident75 Ų7528.4 Ų28.433%0.32618%0.181SC..SBendtrans-120.5-43.2-171.5-166.2-174.8-166.4-155.20113.4S41 S61 V62 E91 D110S41-K43 PolarHBondContact O-N 3Å; S41-K43 PolarHBondContact OG-N 3.11Å; S41-K43 VanDerWaalsContact OG-N 3.12Å; K43-S61 WeakPolarHBondContact O-CA 3.28Å; K43-V62 PolarHBondContact O-N 2.86Å; K43-E91 HydrophobicContact CB-CB 4.21Å; K43-D110 WeakPolarHBondContact CE-OD1 3.37Å; K43-D110 IonicContact NZ-OD1 3.5Å; K43-D110 PolarHBondContact NZ-OD1 2.72Å; K43-D110 IonicContact NZ-OD2 2.75Å; K43-D110 PolarHBondContact NZ-OD2 2.9Å
44L96.9Very high84.7Confident0 Ų028.9 Ų28.90%019%0.188CC..EExtended strand (participates in β ladder)trans-118.9153.7-168.9-62.2175.3000111.4A40 S41 L59 T60 F86 L108 P111A40-L44 CarbonylContact C-O 3.53Å; A40-L44 WeakPolarHBondContact CA-O 3.47Å; S41-L44 PolarHBondContact N-O 3.3Å; S41-L44 PolarHBondContact OG-N 3.36Å; L44-L59 HydrophobicContact CB-CD1 4.06Å; L44-L59 HydrophobicContact CD1-CD1 4.34Å; L44-L59 HydrophobicContact CD2-CD1 4.42Å; L44-T60 CarbonylContact C-O 3.53Å; L44-T60 WeakPolarHBondContact CA-O 3.45Å; L44-F86 HydrophobicContact CB-CE1 4.17Å; L44-F86 HydrophobicContact CB-CE2 4.49Å; L44-F86 HydrophobicContact CB-CZ 3.73Å; L44-F86 HydrophobicContact CD1-CE1 4.5Å; L44-L108 HydrophobicContact CD1-CB 3.82Å; L44-L108 HydrophobicContact CD1-CD1 4.38Å; L44-P111 HydrophobicContact CD2-CG 4.22Å
45V97.7Very high85.1Confident0 Ų028.5 Ų28.50%019%0.187CC..EExtended strand (participates in β ladder)trans-125.9126.2173.6-178.20000107.9I38 T39 A40 L59 T60 V62 L332 I339I38-V45 HydrophobicContact CD1-CG1 3.82Å; I38-V45 HydrophobicContact CG1-CG1 3.92Å; T39-V45 WeakPolarHBondContact O-CA 3.22Å; A40-V45 HydrophobicContact CB-CG2 4.2Å; V45-L59 WeakPolarHBondContact O-CA 3.34Å; V45-T60 HydrophobicContact CB-CG2 3.73Å; V45-T60 HydrophobicContact CG1-CG2 4.28Å; V45-T60 HydrophobicContact CG2-CG2 4.45Å; V45-T60 PolarHBondContact N-O 2.92Å; V45-T60 PolarHBondContact O-N 2.85Å; V45-V62 HydrophobicContact CG2-CB 4.44Å; V45-V62 HydrophobicContact CG2-CG2 3.65Å; V45-L332 HydrophobicContact CB-CD1 4.34Å; V45-L332 HydrophobicContact CG1-CD1 3.85Å; V45-L332 HydrophobicContact CG2-CD1 3.48Å; V45-L332 VanDerWaalsContact CG2-CD1 3.48Å; V45-I339 HydrophobicContact CG1-CD1 4.21Å
46A96.9Very high85.6Confident0 Ų030.2 Ų30.20%020%0.195CC..EExtended strand (participates in β ladder)trans-115.2139.9177.500000109.7I38 T39 V57 G58 M84 F86 L94I38-A46 CarbonylContact C-O 3.58Å; I38-A46 VanDerWaalsContact CA-O 3.28Å; I38-A46 WeakPolarHBondContact CA-O 3.31Å; T39-A46 HydrophobicContact CG2-CB 4.07Å; T39-A46 PolarHBondContact N-O 3.11Å; T39-A46 PolarHBondContact O-N 2.96Å; A46-V57 HydrophobicContact CB-CG1 3.91Å; A46-G58 CarbonylContact C-O 3.59Å; A46-G58 VanDerWaalsContact CA-O 3.3Å; A46-G58 WeakPolarHBondContact CA-O 3.4Å; A46-M84 HydrophobicContact CB-SD 3.87Å; A46-F86 HydrophobicContact CB-CE2 3.74Å; A46-F86 HydrophobicContact CB-CZ 3.87Å; A46-L94 HydrophobicContact CB-CD1 4.04Å; A46-L94 HydrophobicContact CB-CD2 3.91Å
47F95.4Very high86.4Confident2 Ų228.5 Ų28.51%0.00918%0.183CC..EExtended strand (participates in β ladder)trans-150.3153.8-177.562.6-85.8000112.9I26 H37 I38 G58 T60 V71 L334 I339I26-F47 HydrophobicContact CB-CE2 3.69Å; I26-F47 HydrophobicContact CB-CZ 3.73Å; I26-F47 HydrophobicContact CD1-CD2 4.48Å; I26-F47 HydrophobicContact CD1-CE2 4.23Å; I26-F47 HydrophobicContact CG1-CE2 4.47Å; I26-F47 HydrophobicContact CG2-CE1 4.16Å; I26-F47 HydrophobicContact CG2-CE2 3.97Å; I26-F47 HydrophobicContact CG2-CZ 3.46Å; I26-F47 VanDerWaalsContact CG2-CZ 3.46Å; H37-F47 CarbonylContact O-C 3.49Å; H37-F47 VanDerWaalsContact O-CA 3.28Å; H37-F47 WeakPolarHBondContact O-CA 3.47Å; I38-F47 HydrophobicContact CB-CB 4.1Å; I38-F47 HydrophobicContact CD1-CB 4.45Å; I38-F47 HydrophobicContact CG1-CB 4.12Å; F47-G58 WeakPolarHBondContact CD1-O 3.42Å; F47-G58 PolarHBondContact N-O 3.4Å; F47-G58 PolarHBondContact O-N 3.1Å; F47-T60 HydrophobicContact CE1-CG2 4.35Å; F47-V71 HydrophobicContact CE1-CG1 4.38Å; F47-V71 HydrophobicContact CZ-CG1 3.89Å; F47-L334 HydrophobicContact CB-CD1 4.22Å; F47-L334 HydrophobicContact CB-CD2 4.3Å; F47-L334 HydrophobicContact CD2-CD1 4.12Å; F47-L334 HydrophobicContact CG-CD1 4.3Å; F47-I339 HydrophobicContact CD1-CD1 3.73Å; F47-I339 HydrophobicContact CE1-CD1 4.04Å; F47-I339 HydrophobicContact CG-CD1 4.16Å
48N91.3Very high86.5Confident5 Ų528.1 Ų28.13%0.02718%0.181CC..EExtended strand (participates in β ladder)trans-69.1139176.1-74.851.7000111.3A28 G29 H37 V81 M84A28-N48 WeakPolarHBondContact CA-O 3.36Å; G29-N48 PolarHBondContact N-O 3.14Å; H37-N48 PolarHBondContact O-N 2.55Å; H37-N48 PolarHBondContact O-OD1 2.73Å; N48-V81 PolarHBondContact ND2-O 3.18Å; N48-M84 WeakPolarHBondContact OD1-CE 3.49Å
49T87.9Confident86.5Confident5 Ų528 Ų283%0.03118%0.181CC..BIsolated β-bridgetrans-130.3146.1179.7-172.10000114H27 Q51 M56 Q73H27-T49 WeakPolarHBondContact O-CA 3.47Å; H27-T49 WeakPolarHBondContact O-CB 3.29Å; H27-T49 PolarHBondContact O-OG1 2.94Å; T49-Q51 PolarHBondContact O-N 3.13Å; T49-M56 HydrophobicContact CG2-CB 3.86Å; T49-Q73 PolarHBondContact OG1-NE2 3.39Å
50D68.4Low86.4Confident96 Ų9627.3 Ų27.351%0.51318%0.176SC..  trans-83.382.5-178.2-96.5-13.5000111.7H27 A28 G29 S30H27-D50 PolarHBondContact O-N 2.77Å; H27-D50 VanDerWaalsContact O-N 3.15Å; A28-D50 VanDerWaalsContact O-OD2 3.08Å; G29-D50 VanDerWaalsContact C-OD1 3.31Å; G29-D50 WeakPolarHBondContact CA-OD1 3.48Å; S30-D50 PolarHBondContact N-OD1 2.84Å
51Q65.2Low86.3Confident114 Ų11427.4 Ų27.453%0.53318%0.176SC..SBendtrans-135.9153.1161.8-75.8-154.51.900112.3T49 G53 G54 M56T49-Q51 PolarHBondContact O-N 3.13Å; Q51-G53 PolarHBondContact O-N 3.42Å; Q51-G53 VanDerWaalsContact O-N 3.14Å; Q51-G54 PolarHBondContact O-N 2.85Å; Q51-M56 HydrophobicContact CB-CE 4.32Å
52A49Very low86.1Confident115 Ų11527.7 Ų27.795%0.9518%0.178SC*.THydrogen-bonded Turntrans-43.8111.9-164.500000113.8
53G60.2Low85.8Confident54 Ų5429.9 Ų29.956%0.55719%0.194SC*.THydrogen-bonded Turntrans106.6-13177.800000115.4Q51 G55 D79 L80Q51-G53 PolarHBondContact O-N 3.42Å; Q51-G53 VanDerWaalsContact O-N 3.14Å; G53-G55 PolarHBondContact O-N 2.96Å; G53-G55 VanDerWaalsContact O-N 3.12Å; G53-D79 CarbonylContact O-C 3.52Å; G53-L80 PolarHBondContact O-N 3.03Å
54G69.9Low85.2Confident18 Ų1828.8 Ų28.819%0.18619%0.194CC..SBendtrans72.3-2.1173.300000116Q51 M56 L80 V81Q51-G54 PolarHBondContact O-N 2.85Å; G54-M56 VanDerWaalsContact C-N 3.26Å; G54-M56 PolarHBondContact O-N 3.38Å; G54-L80 WeakPolarHBondContact O-CA 3.37Å; G54-V81 PolarHBondContact O-N 3.03Å
55G84.1Confident84.1Confident6 Ų630.9 Ų30.96%0.06221%0.209CC..  trans-8311.9-177.800000115.8G53 C76 H77 D79G53-G55 PolarHBondContact O-N 2.96Å; G53-G55 VanDerWaalsContact O-N 3.12Å; G55-C76 WeakPolarHBondContact O-CA 3.25Å; G55-C76 PolarHBondContact O-N 3.13Å; G55-H77 WeakPolarHBondContact CA-O 3.45Å; G55-H77 PolarHBondContact O-N 3.44Å; G55-D79 WeakPolarHBondContact CA-O 3.17Å
56M89.9Confident82.8Confident38 Ų3839.3 Ų39.319%0.18725%0.254CS..EExtended strand (participates in β ladder)trans-105.6145.8-177.3-65.3-115.1-72.400111.8T49 Q51 G54 Q73 I74T49-M56 HydrophobicContact CG2-CB 3.86Å; Q51-M56 HydrophobicContact CB-CE 4.32Å; G54-M56 VanDerWaalsContact C-N 3.26Å; G54-M56 PolarHBondContact O-N 3.38Å; M56-Q73 HydrophobicContact CE-CB 4.13Å; M56-Q73 VanDerWaalsContact CE-OE1 3.24Å; M56-I74 WeakPolarHBondContact CA-O 3.25Å
57V93.4Very high81.7Confident3 Ų342 Ų422%0.01828%0.282CS..EExtended strand (participates in β ladder)trans-121129.8175.1177.90000108.9A46 Q73 I74 C76 V81 M84 L94 T96A46-V57 HydrophobicContact CB-CG1 3.91Å; V57-Q73 WeakPolarHBondContact O-CA 3.38Å; V57-I74 PolarHBondContact N-O 3.07Å; V57-I74 PolarHBondContact O-N 3.03Å; V57-C76 HydrophobicContact CG2-CB 4.41Å; V57-V81 HydrophobicContact CG2-CB 4.33Å; V57-V81 HydrophobicContact CG2-CG1 4.11Å; V57-V81 HydrophobicContact CG2-CG2 3.93Å; V57-M84 HydrophobicContact CB-CE 4.41Å; V57-M84 HydrophobicContact CG1-CE 3.9Å; V57-M84 HydrophobicContact CG1-SD 4.02Å; V57-M84 HydrophobicContact CG2-CE 3.65Å; V57-L94 HydrophobicContact CG1-CD2 4.38Å; V57-T96 HydrophobicContact CG2-CG2 4.28Å
58G94.4Very high81Confident0 Ų049.2 Ų49.20%032%0.316CS..EExtended strand (participates in β ladder)trans-79.2143.5169.200000110.8A46 F47 T72A46-G58 CarbonylContact C-O 3.59Å; A46-G58 VanDerWaalsContact CA-O 3.3Å; A46-G58 WeakPolarHBondContact CA-O 3.4Å; F47-G58 WeakPolarHBondContact CD1-O 3.42Å; F47-G58 PolarHBondContact N-O 3.4Å; F47-G58 PolarHBondContact O-N 3.1Å; G58-T72 CarbonylContact C-O 3.48Å; G58-T72 WeakPolarHBondContact CA-O 3.21Å
59L95.6Very high80.9Confident1 Ų151.7 Ų51.71%0.00533%0.325CS..EExtended strand (participates in β ladder)trans-133.6135.5-177.3-178.669.2000110.1L44 V45 V71 T72 I74 L108 Q115L44-L59 HydrophobicContact CB-CD1 4.06Å; L44-L59 HydrophobicContact CD1-CD1 4.34Å; L44-L59 HydrophobicContact CD2-CD1 4.42Å; V45-L59 WeakPolarHBondContact O-CA 3.34Å; L59-V71 WeakPolarHBondContact O-CA 3.17Å; L59-T72 HydrophobicContact CB-CG2 3.83Å; L59-T72 HydrophobicContact CD2-CG2 4.03Å; L59-T72 HydrophobicContact CG-CG2 4.26Å; L59-T72 PolarHBondContact N-O 3.09Å; L59-T72 PolarHBondContact O-N 3.34Å; L59-I74 HydrophobicContact CD2-CD1 3.96Å; L59-L108 HydrophobicContact CD1-CD1 3.72Å; L59-L108 HydrophobicContact CD2-CB 4.29Å; L59-L108 HydrophobicContact CD2-CD1 4.09Å; L59-Q115 HydrophobicContact CD2-CG 4.43Å
60T95.9Very high81.1Confident0 Ų053.9 Ų53.90%034%0.338CS..EExtended strand (participates in β ladder)trans-149.2174.9175.3-176.20000109.6I23 L44 V45 F47 T70 P111I23-T60 HydrophobicContact CD1-CG2 3.87Å; I23-T60 HydrophobicContact CG2-CG2 4.09Å; L44-T60 CarbonylContact C-O 3.53Å; L44-T60 WeakPolarHBondContact CA-O 3.45Å; V45-T60 HydrophobicContact CB-CG2 3.73Å; V45-T60 HydrophobicContact CG1-CG2 4.28Å; V45-T60 HydrophobicContact CG2-CG2 4.45Å; V45-T60 PolarHBondContact N-O 2.92Å; V45-T60 PolarHBondContact O-N 2.85Å; F47-T60 HydrophobicContact CE1-CG2 4.35Å; T60-T70 PolarHBondContact OG1-O 3.34Å; T60-P111 VanDerWaalsContact C-CG 3.48Å
61S94.4Very high82.2Confident12 Ų1251.5 Ų51.58%0.08433%0.327CS..EExtended strand (participates in β ladder)trans-91.6152.4175.458.90000112.2K43 S63 W69K43-S61 WeakPolarHBondContact O-CA 3.28Å; S61-S63 VanDerWaalsContact C-N 3.27Å; S61-S63 WeakPolarHBondContact CB-O 3.27Å; S61-S63 PolarHBondContact O-N 3.17Å; S61-S63 PolarHBondContact OG-O 2.55Å; S61-W69 PolarHBondContact O-NE1 3.19Å
62V92.8Very high83.5Confident11 Ų1147.8 Ų47.87%0.06731%0.312CS..SBendtrans-66.1-33.91731730000111.2S41 K43 V45 V316 A320S41-V62 WeakPolarHBondContact O-CG2 3.37Å; K43-V62 PolarHBondContact O-N 2.86Å; V45-V62 HydrophobicContact CG2-CB 4.44Å; V45-V62 HydrophobicContact CG2-CG2 3.65Å; V62-V316 HydrophobicContact CG1-CG1 3.87Å; V62-A320 HydrophobicContact CG1-CB 4.4Å
63S86.9Confident85.5Confident73 Ų7345.9 Ų45.951%0.5128%0.283SS..SBendtrans-125.4141.7177.1-57.80000109.9S61S61-S63 VanDerWaalsContact C-N 3.27Å; S61-S63 WeakPolarHBondContact CB-O 3.27Å; S61-S63 PolarHBondContact O-N 3.17Å; S61-S63 PolarHBondContact OG-O 2.55Å
64P82.6Confident87Confident52 Ų5243.8 Ų43.834%0.33826%0.259SS..  trans-69.6147.6-174.628-31.7000111.8Q68 W69P64-Q68 WeakPolarHBondContact CA-O 3.4Å; P64-Q68 VanDerWaalsContact CB-O 3.23Å; P64-Q68 WeakPolarHBondContact CB-O 3.47Å; P64-W69 HydrophobicContact CB-CD2 3.82Å; P64-W69 HydrophobicContact CB-CE3 4.04Å; P64-W69 HydrophobicContact CB-CG 4.29Å; P64-W69 HydrophobicContact CB-CH2 4.34Å; P64-W69 HydrophobicContact CB-CZ2 4.16Å; P64-W69 HydrophobicContact CB-CZ3 4.28Å; P64-W69 HydrophobicContact CG-CD2 4.43Å; P64-W69 HydrophobicContact CG-CH2 3.94Å; P64-W69 HydrophobicContact CG-CZ2 3.88Å; P64-W69 HydrophobicContact CG-CZ3 4.26Å
65S73.4Confident88.1Confident44 Ų4447.1 Ų47.131%0.30828%0.28SS..BIsolated β-bridgetrans-88128.8167.152.60000108.6G67 Q68 E112S65-G67 PolarHBondContact O-N 3.13Å; S65-Q68 PolarHBondContact N-O 3.46Å; S65-Q68 VanDerWaalsContact N-O 3.11Å; S65-Q68 PolarHBondContact O-N 3.28Å; S65-E112 VanDerWaalsContact CB-OE1 3.3Å; S65-E112 WeakPolarHBondContact CB-OE1 3.3Å; S65-E112 PolarHBondContact OG-OE1 3.08Å
66D70.9Confident88.4Confident176 Ų17647 Ų4794%0.94128%0.278SS*.THydrogen-bonded Turntrans51.525.4-178.1-59.7-31.9000115.2
67G74.2Confident88.6Confident58 Ų5845.7 Ų45.760%0.59827%0.271SS*.THydrogen-bonded Turntrans84.46.1179.100000115.8S65S65-G67 PolarHBondContact O-N 3.13Å
68Q79.4Confident88.4Confident153 Ų15350.6 Ų50.672%0.71531%0.306SS*.BIsolated β-bridgetrans-124.9153.5171.4-70.3-172.4-500112P64 S65P64-Q68 WeakPolarHBondContact CA-O 3.4Å; P64-Q68 VanDerWaalsContact CB-O 3.23Å; P64-Q68 WeakPolarHBondContact CB-O 3.47Å; S65-Q68 PolarHBondContact N-O 3.46Å; S65-Q68 VanDerWaalsContact N-O 3.11Å; S65-Q68 PolarHBondContact O-N 3.28Å
69W89.9Confident88.2Confident57 Ų5754.3 Ų54.322%0.21633%0.326CS..  trans-95.8131172.9-78-87.7000110.8G21 I23 S61 P64G21-W69 WeakPolarHBondContact O-CH2 3.41Å; I23-W69 HydrophobicContact CB-CG 4.38Å; I23-W69 HydrophobicContact CD1-CG 4.44Å; I23-W69 HydrophobicContact CG1-CD2 3.94Å; I23-W69 HydrophobicContact CG1-CG 3.92Å; I23-W69 HydrophobicContact CG1-CZ2 4.45Å; I23-W69 HydrophobicContact CG2-CB 3.92Å; I23-W69 HydrophobicContact CG2-CG 4.04Å; S61-W69 PolarHBondContact O-NE1 3.19Å; P64-W69 HydrophobicContact CB-CD2 3.82Å; P64-W69 HydrophobicContact CB-CE3 4.04Å; P64-W69 HydrophobicContact CB-CG 4.29Å; P64-W69 HydrophobicContact CB-CH2 4.34Å; P64-W69 HydrophobicContact CB-CZ2 4.16Å; P64-W69 HydrophobicContact CB-CZ3 4.28Å; P64-W69 HydrophobicContact CG-CD2 4.43Å; P64-W69 HydrophobicContact CG-CH2 3.94Å; P64-W69 HydrophobicContact CG-CZ2 3.88Å; P64-W69 HydrophobicContact CG-CZ3 4.26Å
70T91.5Very high87.9Confident50 Ų5055.6 Ų55.631%0.30733%0.332SS..  trans-95.9122.8169.4-60.20000109T60 P111 E112T60-T70 PolarHBondContact OG1-O 3.34Å; T70-P111 HydrophobicContact CG2-CB 4.13Å; T70-P111 WeakPolarHBondContact O-CB 3.46Å; T70-E112 HydrophobicContact CG2-CG 4.37Å
71V92.8Very high87.7Confident46 Ų4655.6 Ų55.628%0.27933%0.332SS..  trans-104.7121.3173.3-178.80000108.3I23 I26 F47 L59I23-V71 HydrophobicContact CG2-CG2 3.96Å; I26-V71 HydrophobicContact CG2-CG1 4.06Å; I26-V71 HydrophobicContact CG2-CG2 3.89Å; F47-V71 HydrophobicContact CE1-CG1 4.38Å; F47-V71 HydrophobicContact CZ-CG1 3.89Å; L59-V71 WeakPolarHBondContact O-CA 3.17Å
72T92.7Very high87.6Confident37 Ų3755 Ų5523%0.22733%0.328CS..EExtended strand (participates in β ladder)trans-119170.4173.4-1650000110.3G58 L59 P111 Q115G58-T72 CarbonylContact C-O 3.48Å; G58-T72 WeakPolarHBondContact CA-O 3.21Å; L59-T72 HydrophobicContact CB-CG2 3.83Å; L59-T72 HydrophobicContact CD2-CG2 4.03Å; L59-T72 HydrophobicContact CG-CG2 4.26Å; L59-T72 PolarHBondContact N-O 3.09Å; L59-T72 PolarHBondContact O-N 3.34Å; T72-P111 HydrophobicContact CG2-CB 4.13Å; T72-Q115 HydrophobicContact CG2-CG 3.79Å
73Q90.9Very high87.7Confident74 Ų7454.5 Ų54.535%0.34633%0.325SS..EExtended strand (participates in β ladder)trans-132.2148-179-68.5-178.3-27.600110.7T49 M56 V57T49-Q73 PolarHBondContact OG1-NE2 3.39Å; M56-Q73 HydrophobicContact CE-CB 4.13Å; M56-Q73 VanDerWaalsContact CE-OE1 3.24Å; V57-Q73 WeakPolarHBondContact O-CA 3.38Å
74I91.9Very high88.2Confident10 Ų1051.2 Ų51.25%0.05130%0.302CS..EExtended strand (participates in β ladder)trans-126.7129179.2-52.5-180000108.5M56 V57 L59 C76 W106 L108 Q115M56-I74 WeakPolarHBondContact CA-O 3.25Å; V57-I74 PolarHBondContact N-O 3.07Å; V57-I74 PolarHBondContact O-N 3.03Å; L59-I74 HydrophobicContact CD2-CD1 3.96Å; I74-C76 PolarHBondContact O-N 3.06Å; I74-W106 HydrophobicContact CG2-CE3 4.11Å; I74-W106 HydrophobicContact CG2-CZ3 4.06Å; I74-L108 HydrophobicContact CD1-CD2 3.29Å; I74-L108 HydrophobicContact CD1-CG 4.47Å; I74-Q115 HydrophobicContact CD1-CB 3.99Å; I74-Q115 HydrophobicContact CD1-CG 3.97Å; I74-Q115 HydrophobicContact CG1-CB 3.91Å; I74-Q115 HydrophobicContact CG1-CG 3.95Å
75S91.6Very high88.9Confident88 Ų8850.4 Ų50.462%0.61530%0.295SS*.EExtended strand (participates in β ladder)trans-81.599.3172.5-172.80000108.9
76C92Very high90Very high3 Ų348.8 Ų48.82%0.0228%0.282CS..  trans-91.2-46.5-172.1-63.40000112.2G55 V57 I74 V81 K104 W106G55-C76 WeakPolarHBondContact O-CA 3.25Å; G55-C76 PolarHBondContact O-N 3.13Å; V57-C76 HydrophobicContact CG2-CB 4.41Å; I74-C76 PolarHBondContact O-N 3.06Å; C76-V81 HydrophobicContact CB-CG2 4.34Å; C76-K104 WeakPolarHBondContact O-CD 3.45Å; C76-K104 WeakPolarHBondContact O-CE 3.48Å; C76-K104 PolarHBondContact O-NZ 3.11Å; C76-W106 HydrophobicContact CB-CZ2 3.81Å; C76-W106 WeakPolarHBondContact O-CZ2 3.36Å
77H93.2Very high91.3Very high11 Ų1141 Ų415%0.05124%0.242CC..  trans-134.7160.8-166.8-72.9-85.5000112.2G55 D79 V81 T96 S98 D100 T102G55-H77 WeakPolarHBondContact CA-O 3.45Å; G55-H77 PolarHBondContact O-N 3.44Å; H77-D79 VanDerWaalsContact C-N 3.29Å; H77-D79 VanDerWaalsContact CB-O 3.27Å; H77-D79 WeakPolarHBondContact CB-O 3.33Å; H77-V81 HydrophobicContact CB-CG2 4.34Å; H77-T96 PolarHBondContact CD2-OG1 3.37Å; H77-T96 WeakPolarHBondContact NE2-CB 3.49Å; H77-T96 PolarHBondContact NE2-O 3.43Å; H77-T96 PolarHBondContact NE2-OG1 2.84Å; H77-S98 WeakPolarHBondContact CB-OG 3.16Å; H77-S98 VanDerWaalsContact ND1-CB 3.26Å; H77-S98 WeakPolarHBondContact ND1-CB 3.43Å; H77-D100 WeakPolarHBondContact CA-OD2 3.41Å; H77-D100 VanDerWaalsContact CB-OD2 3.25Å; H77-D100 WeakPolarHBondContact CB-OD2 3.22Å; H77-D100 IonicContact CE1-OD1 2.81Å; H77-D100 IonicContact CG-OD2 3.98Å; H77-D100 VanDerWaalsContact ND1-CG 3.32Å; H77-D100 IonicContact ND1-OD1 3.23Å; H77-D100 PolarHBondContact ND1-OD1 3.4Å; H77-D100 IonicContact ND1-OD2 3.18Å; H77-D100 PolarHBondContact ND1-OD2 2.96Å; H77-T102 PolarHBondContact CE1-O 2.86Å; H77-T102 PolarHBondContact CE1-OG1 3.13Å; H77-T102 VanDerWaalsContact CE1-OG1 3.25Å; H77-T102 PolarHBondContact ND1-OG1 3.19Å
78S90.1Very high92.3Very high107 Ų10740.8 Ų40.875%0.74823%0.23SC*.SBendtrans-83.3-8.7173.753.10000113.3D100S78-D100 PolarHBondContact N-OD2 2.91Å; S78-D100 VanDerWaalsContact N-OD2 3.13Å; S78-D100 WeakPolarHBondContact OG-CB 3.32Å; S78-D100 PolarHBondContact OG-OD2 3.18Å
79D89.7Confident93.1Very high77 Ų7735 Ų3541%0.41220%0.202SC..SBendtrans-139.2175.2177.5-162.7-2.1000109.6G53 G55 H77 V81 S98 D100G53-D79 CarbonylContact O-C 3.52Å; G55-D79 WeakPolarHBondContact CA-O 3.17Å; H77-D79 VanDerWaalsContact C-N 3.29Å; H77-D79 VanDerWaalsContact CB-O 3.27Å; H77-D79 WeakPolarHBondContact CB-O 3.33Å; D79-V81 PolarHBondContact O-N 3.36Å; D79-S98 VanDerWaalsContact C-OG 3.26Å; D79-S98 PolarHBondContact O-OG 3.34Å; D79-D100 HydrophobicContact CB-CB 4.05Å
80L88.9Confident93.3Very high28 Ų2834.2 Ų34.215%0.14720%0.202CC..  trans-47.8126-176.6-179.668.3000113S32 C33 G53 G54 T82 S98 G99S32-L80 WeakPolarHBondContact OG-CD2 3.49Å; C33-L80 HydrophobicContact CB-CD2 4.35Å; G53-L80 PolarHBondContact O-N 3.03Å; G54-L80 WeakPolarHBondContact O-CA 3.37Å; L80-T82 PolarHBondContact O-N 2.96Å; L80-S98 VanDerWaalsContact O-CA 3.23Å; L80-S98 WeakPolarHBondContact O-CA 3.37Å; L80-S98 WeakPolarHBondContact O-CB 3.43Å; L80-S98 PolarHBondContact O-OG 2.74Å; L80-G99 PolarHBondContact O-N 3.47Å
81V92.3Very high93.4Very high0 Ų035.5 Ų35.50%021%0.205CC..EExtended strand (participates in β ladder)trans-70.3109.7167-173.60000108.9N48 G54 V57 C76 H77 D79 M84 T96 C97N48-V81 PolarHBondContact ND2-O 3.18Å; G54-V81 PolarHBondContact O-N 3.03Å; V57-V81 HydrophobicContact CG2-CB 4.33Å; V57-V81 HydrophobicContact CG2-CG1 4.11Å; V57-V81 HydrophobicContact CG2-CG2 3.93Å; C76-V81 HydrophobicContact CB-CG2 4.34Å; H77-V81 HydrophobicContact CB-CG2 4.34Å; D79-V81 PolarHBondContact O-N 3.36Å; V81-M84 HydrophobicContact CG1-CE 3.87Å; V81-T96 HydrophobicContact CG1-CG2 4.35Å; V81-C97 CarbonylContact C-O 3.58Å; V81-C97 WeakPolarHBondContact CA-O 3.44Å
82T92.5Very high93.6Very high0 Ų034.5 Ų34.50%020%0.2CC..EExtended strand (participates in β ladder)trans-85-32.6-172.446.20000112.7C33 G35 L80 C97 L130C33-T82 HydrophobicContact CB-CG2 4Å; C33-T82 PolarHBondContact SG-O 3.14Å; G35-T82 WeakPolarHBondContact CA-O 3.16Å; G35-T82 PolarHBondContact N-O 2.91Å; L80-T82 PolarHBondContact O-N 2.96Å; T82-C97 PolarHBondContact N-O 3.28Å; T82-C97 PolarHBondContact OG1-O 3.41Å; T82-C97 PolarHBondContact OG1-SG 3.29Å; T82-C97 VanDerWaalsContact OG1-SG 3.38Å; T82-L130 VanDerWaalsContact CB-O 3.3Å; T82-L130 WeakPolarHBondContact CB-O 3.36Å; T82-L130 WeakPolarHBondContact CG2-O 3.28Å; T82-L130 PolarHBondContact OG1-O 2.83Å
83D94.8Very high93.8Very high1 Ų133.9 Ų33.91%0.00520%0.195CC..EExtended strand (participates in β ladder)trans-157.2163.3174.2-160.825.9000111.8G35 S36 C97 L132 V133 H134G35-D83 WeakPolarHBondContact CA-OD1 3.23Å; S36-D83 PolarHBondContact N-OD1 2.91Å; D83-C97 PolarHBondContact O-N 3.09Å; D83-L132 WeakPolarHBondContact OD2-CA 3.49Å; D83-V133 HydrophobicContact CB-CG1 4.4Å; D83-V133 PolarHBondContact OD2-N 2.85Å; D83-V133 VanDerWaalsContact OD2-N 3.14Å; D83-H134 IonicContact OD2-CE1 2.69Å; D83-H134 IonicContact OD2-NE2 3.17Å
84M96.4Very high94.2Very high4 Ų430.4 Ų30.42%0.0218%0.179CC..EExtended strand (participates in β ladder)trans-153.3147-179.762.3-175.367.900111.7T39 A46 N48 V57 V81 L94 A95 T96T39-M84 HydrophobicContact CG2-CB 4.4Å; T39-M84 HydrophobicContact CG2-CG 3.67Å; T39-M84 HydrophobicContact CG2-SD 4.09Å; A46-M84 HydrophobicContact CB-SD 3.87Å; N48-M84 WeakPolarHBondContact OD1-CE 3.49Å; V57-M84 HydrophobicContact CB-CE 4.41Å; V57-M84 HydrophobicContact CG1-CE 3.9Å; V57-M84 HydrophobicContact CG1-SD 4.02Å; V57-M84 HydrophobicContact CG2-CE 3.65Å; V81-M84 HydrophobicContact CG1-CE 3.87Å; M84-L94 HydrophobicContact CB-CD1 4.29Å; M84-A95 CarbonylContact C-O 3.49Å; M84-A95 WeakPolarHBondContact CA-O 3.49Å; M84-T96 HydrophobicContact CB-CG2 4.14Å
85D97.6Very high94.5Very high35 Ų3530 Ų3019%0.18718%0.176CC..EExtended strand (participates in β ladder)trans-147.9140.5179.8-167.525.8000111.1A95 V133 H134 F135D85-A95 PolarHBondContact N-O 3.41Å; D85-A95 PolarHBondContact O-N 3.45Å; D85-V133 WeakPolarHBondContact CB-O 3.41Å; D85-H134 WeakPolarHBondContact OD2-CA 3.47Å; D85-H134 IonicContact OD2-ND1 2.73Å; D85-F135 HydrophobicContact CB-CD2 4.3Å; D85-F135 WeakPolarHBondContact O-CE2 3.34Å; D85-F135 PolarHBondContact OD2-N 2.79Å
86F97.8Very high94.7Very high9 Ų925.8 Ų25.84%0.03915%0.147CC..EExtended strand (participates in β ladder)trans-86.7147174.7-85.8-71.9000110.2T39 L44 A46 L94 L108 F135T39-F86 HydrophobicContact CG2-CD2 3.61Å; T39-F86 HydrophobicContact CG2-CE2 3.87Å; L44-F86 HydrophobicContact CB-CE1 4.17Å; L44-F86 HydrophobicContact CB-CE2 4.49Å; L44-F86 HydrophobicContact CB-CZ 3.73Å; L44-F86 HydrophobicContact CD1-CE1 4.5Å; A46-F86 HydrophobicContact CB-CE2 3.74Å; A46-F86 HydrophobicContact CB-CZ 3.87Å; F86-L94 HydrophobicContact CD1-CB 4.08Å; F86-L94 HydrophobicContact CD1-CD1 3.94Å; F86-L94 HydrophobicContact CD2-CD1 4.03Å; F86-L94 HydrophobicContact CE1-CB 3.87Å; F86-L94 HydrophobicContact CE1-CD1 3.92Å; F86-L94 HydrophobicContact CE1-CG 4.42Å; F86-L94 HydrophobicContact CE2-CD1 4.01Å; F86-L94 HydrophobicContact CG-CD1 3.99Å; F86-L94 HydrophobicContact CZ-CD1 3.94Å; F86-L108 HydrophobicContact CE1-CD1 4.02Å; F86-L108 HydrophobicContact CZ-CD1 4.26Å; F86-F135 VanDerWaalsContact C-CD2 3.49Å; F86-F135 WeakPolarHBondContact O-CD2 3.36Å
87S97.3Very high94.9Very high13 Ų1325.6 Ų25.69%0.09115%0.146CC..  trans-63.5132.6172.8-1740000110.5F89 L93S87-F89 PolarHBondContact O-N 2.95Å; S87-F89 VanDerWaalsContact O-N 3.16Å; S87-F89 PolarHBondContact OG-N 2.85Å; S87-L93 PolarHBondContact N-O 2.81Å
88P95.3Very high94.9Very high53 Ų5325.1 Ų25.134%0.34414%0.144SC..SBendtrans-68.3-10.2172.927.9-34.3000112.7F135P88-F135 HydrophobicContact CG-CB 4.34Å
89F95.6Very high94.9Very high33 Ų3320.6 Ų20.615%0.14511%0.114CC..SBendtrans-114.4-12.2-174.7-48.9-54.8000114.2S87 P137 T366 P368 V383S87-F89 PolarHBondContact O-N 2.95Å; S87-F89 VanDerWaalsContact O-N 3.16Å; S87-F89 PolarHBondContact OG-N 2.85Å; F89-P137 VanDerWaalsContact CZ-O 3.31Å; F89-P137 WeakPolarHBondContact CZ-O 3.38Å; F89-T366 VanDerWaalsContact CA-O 3.23Å; F89-T366 WeakPolarHBondContact CA-O 3.45Å; F89-T366 WeakPolarHBondContact CB-O 3.39Å; F89-P368 HydrophobicContact CD1-CB 4.08Å; F89-P368 HydrophobicContact CD2-CB 3.91Å; F89-P368 HydrophobicContact CE1-CB 4.17Å; F89-P368 HydrophobicContact CE2-CB 4Å; F89-P368 HydrophobicContact CG-CB 3.95Å; F89-P368 HydrophobicContact CG-CG 4.41Å; F89-P368 HydrophobicContact CZ-CB 4.12Å; F89-V383 HydrophobicContact CE1-CG2 3.78Å; F89-V383 HydrophobicContact CZ-CG2 4.21Å
90D94.9Very high95Very high40 Ų4018.3 Ų18.321%0.21410%0.102CC..  trans-142.2107-179.5-174.1-20.1000109.4C92 L93 R107D90-C92 PolarHBondContact O-N 2.82Å; D90-C92 PolarHBondContact OD1-N 3.31Å; D90-L93 HydrophobicContact CB-CB 3.76Å; D90-L93 PolarHBondContact O-N 3.19Å; D90-R107 IonicContact OD1-NH1 3.36Å; D90-R107 IonicContact OD2-CZ 3.84Å; D90-R107 VanDerWaalsContact OD2-CZ 3.24Å; D90-R107 IonicContact OD2-NH1 2.72Å; D90-R107 PolarHBondContact OD2-NH1 2.73Å; D90-R107 IonicContact OD2-NH2 3.89Å; D90-R107 PolarHBondContact OD2-NH2 3.29Å
91E94.1Very high95.2Very high76 Ų7621.1 Ų21.136%0.35511%0.114SC..THydrogen-bonded Turntrans-63.4-12.4-173.7-48.9-179.6177.100113.6S41 K43S41-E91 WeakPolarHBondContact CB-O 3.38Å; S41-E91 PolarHBondContact OG-O 2.9Å; K43-E91 HydrophobicContact CB-CB 4.21Å
92C96.4Very high95.4Very high26 Ų2621.8 Ų21.818%0.17612%0.118CC..THydrogen-bonded Turntrans-111.1-1.5-179.3-62.40000113.1D90 R107 L108D90-C92 PolarHBondContact O-N 2.82Å; D90-C92 PolarHBondContact OD1-N 3.31Å; C92-R107 CarbonylContact O-C 3.53Å; C92-R107 WeakPolarHBondContact O-CA 3.29Å; C92-L108 WeakPolarHBondContact CB-O 3.26Å; C92-L108 PolarHBondContact O-N 3.03Å
93L97.4Very high95.6Very high23 Ų2321.9 Ų21.912%0.1212%0.119CC..EExtended strand (participates in β ladder)trans-98.1112.6-179.6-173.565.8000110.6S87 D90 L105 W106 F135S87-L93 PolarHBondContact N-O 2.81Å; D90-L93 HydrophobicContact CB-CB 3.76Å; D90-L93 PolarHBondContact O-N 3.19Å; L93-L105 HydrophobicContact CD1-CB 4.18Å; L93-L105 HydrophobicContact CD1-CD2 4.45Å; L93-L105 HydrophobicContact CG-CD2 4.42Å; L93-W106 WeakPolarHBondContact CA-O 3.37Å; L93-F135 HydrophobicContact CD2-CE1 4.37Å; L93-F135 HydrophobicContact CD2-CZ 4.21Å; L93-F135 HydrophobicContact CG-CZ 4.27Å
94L98.1Very high95.7Very high2 Ų223.5 Ų23.51%0.0113%0.126CC..EExtended strand (participates in β ladder)trans-108.2131.3178.2-178.372.2000110.5T39 A46 V57 M84 F86 T96 L105 W106 L108T39-L94 HydrophobicContact CG2-CD1 3.95Å; A46-L94 HydrophobicContact CB-CD1 4.04Å; A46-L94 HydrophobicContact CB-CD2 3.91Å; V57-L94 HydrophobicContact CG1-CD2 4.38Å; M84-L94 HydrophobicContact CB-CD1 4.29Å; F86-L94 HydrophobicContact CD1-CB 4.08Å; F86-L94 HydrophobicContact CD1-CD1 3.94Å; F86-L94 HydrophobicContact CD2-CD1 4.03Å; F86-L94 HydrophobicContact CE1-CB 3.87Å; F86-L94 HydrophobicContact CE1-CD1 3.92Å; F86-L94 HydrophobicContact CE1-CG 4.42Å; F86-L94 HydrophobicContact CE2-CD1 4.01Å; F86-L94 HydrophobicContact CG-CD1 3.99Å; F86-L94 HydrophobicContact CZ-CD1 3.94Å; L94-T96 HydrophobicContact CD2-CG2 3.83Å; L94-T96 HydrophobicContact CG-CG2 4.06Å; L94-L105 CarbonylContact O-C 3.59Å; L94-L105 WeakPolarHBondContact O-CA 3.3Å; L94-W106 HydrophobicContact CB-CB 4.46Å; L94-W106 PolarHBondContact N-O 3.32Å; L94-W106 PolarHBondContact O-N 2.95Å; L94-L108 HydrophobicContact CB-CD1 3.78Å; L94-L108 HydrophobicContact CB-CG 4.26Å; L94-L108 HydrophobicContact CD2-CD1 3.95Å; L94-L108 HydrophobicContact CG-CD1 4.47Å
95A97.9Very high95.8Very high0 Ų023.9 Ų23.90%013%0.128CC..EExtended strand (participates in β ladder)trans-96.2135.4165.600000110M84 D85 K104 L105 V133 F135 L143M84-A95 CarbonylContact C-O 3.49Å; M84-A95 WeakPolarHBondContact CA-O 3.49Å; D85-A95 PolarHBondContact N-O 3.41Å; D85-A95 PolarHBondContact O-N 3.45Å; A95-K104 WeakPolarHBondContact CA-O 3.29Å; A95-L105 HydrophobicContact CB-CD2 3.74Å; A95-V133 HydrophobicContact CB-CG1 4.44Å; A95-V133 HydrophobicContact CB-CG2 3.93Å; A95-F135 HydrophobicContact CB-CD2 4.31Å; A95-F135 HydrophobicContact CB-CE2 3.5Å; A95-F135 HydrophobicContact CB-CZ 3.85Å; A95-L143 HydrophobicContact CB-CD2 4.34Å
96T97.1Very high95.8Very high0 Ų022.4 Ų22.40%012%0.12CC..EExtended strand (participates in β ladder)trans-128141.4172.8590000109.7V57 H77 V81 M84 L94 V103 K104 W106V57-T96 HydrophobicContact CG2-CG2 4.28Å; H77-T96 PolarHBondContact CD2-OG1 3.37Å; H77-T96 WeakPolarHBondContact NE2-CB 3.49Å; H77-T96 PolarHBondContact NE2-O 3.43Å; H77-T96 PolarHBondContact NE2-OG1 2.84Å; V81-T96 HydrophobicContact CG1-CG2 4.35Å; M84-T96 HydrophobicContact CB-CG2 4.14Å; L94-T96 HydrophobicContact CD2-CG2 3.83Å; L94-T96 HydrophobicContact CG-CG2 4.06Å; T96-V103 CarbonylContact O-C 3.56Å; T96-V103 VanDerWaalsContact O-CA 3.3Å; T96-V103 WeakPolarHBondContact O-CA 3.49Å; T96-K104 PolarHBondContact N-O 3.32Å; T96-K104 PolarHBondContact O-N 3.4Å; T96-W106 PolarHBondContact OG1-NE1 3.33Å
97C95.5Very high95.8Very high0 Ų027.3 Ų27.30%014%0.138CC..EExtended strand (participates in β ladder)trans-124.6158.417072.30000111.3V81 T82 D83 T102 V103 L130 V133V81-C97 CarbonylContact C-O 3.58Å; V81-C97 WeakPolarHBondContact CA-O 3.44Å; T82-C97 PolarHBondContact N-O 3.28Å; T82-C97 PolarHBondContact OG1-O 3.41Å; T82-C97 PolarHBondContact OG1-SG 3.29Å; T82-C97 VanDerWaalsContact OG1-SG 3.38Å; D83-C97 PolarHBondContact O-N 3.09Å; C97-T102 WeakPolarHBondContact CA-O 3.28Å; C97-V103 HydrophobicContact CB-CG2 4.03Å; C97-L130 HydrophobicContact CB-CB 3.97Å; C97-L130 HydrophobicContact CB-CD1 4.12Å; C97-V133 HydrophobicContact CB-CB 4.04Å; C97-V133 HydrophobicContact CB-CG1 4.01Å
98S93.8Very high95.7Very high0 Ų027 Ų270%014%0.135CC..EExtended strand (participates in β ladder)trans-149.1166.8-169.7173.10000113.9H77 D79 L80 D100 E101 T102 L130H77-S98 WeakPolarHBondContact CB-OG 3.16Å; H77-S98 VanDerWaalsContact ND1-CB 3.26Å; H77-S98 WeakPolarHBondContact ND1-CB 3.43Å; D79-S98 VanDerWaalsContact C-OG 3.26Å; D79-S98 PolarHBondContact O-OG 3.34Å; L80-S98 VanDerWaalsContact O-CA 3.23Å; L80-S98 WeakPolarHBondContact O-CA 3.37Å; L80-S98 WeakPolarHBondContact O-CB 3.43Å; L80-S98 PolarHBondContact O-OG 2.74Å; S98-D100 WeakPolarHBondContact CB-OD1 3.27Å; S98-D100 PolarHBondContact O-N 2.92Å; S98-D100 PolarHBondContact OG-N 3.33Å; S98-D100 VanDerWaalsContact OG-N 3.12Å; S98-E101 PolarHBondContact O-N 3.37Å; S98-T102 PolarHBondContact N-O 3.13Å; S98-L130 PolarHBondContact O-N 3.07Å
99G89.8Confident95.7Very high12 Ų1226.6 Ų26.612%0.12413%0.133CC..THydrogen-bonded Turntrans-59.4-18.5163.900000114.5L80 E101L80-G99 PolarHBondContact O-N 3.47Å; G99-E101 PolarHBondContact O-N 2.89Å
100D92.2Very high95.6Very high30 Ų3027 Ų2716%0.1614%0.137CC..THydrogen-bonded Turntrans-73.29.5174.375.87.2000114.4H77 S78 D79 S98 T102H77-D100 WeakPolarHBondContact CA-OD2 3.41Å; H77-D100 VanDerWaalsContact CB-OD2 3.25Å; H77-D100 WeakPolarHBondContact CB-OD2 3.22Å; H77-D100 IonicContact CE1-OD1 2.81Å; H77-D100 IonicContact CG-OD2 3.98Å; H77-D100 VanDerWaalsContact ND1-CG 3.32Å; H77-D100 IonicContact ND1-OD1 3.23Å; H77-D100 PolarHBondContact ND1-OD1 3.4Å; H77-D100 IonicContact ND1-OD2 3.18Å; H77-D100 PolarHBondContact ND1-OD2 2.96Å; S78-D100 PolarHBondContact N-OD2 2.91Å; S78-D100 VanDerWaalsContact N-OD2 3.13Å; S78-D100 WeakPolarHBondContact OG-CB 3.32Å; S78-D100 PolarHBondContact OG-OD2 3.18Å; D79-D100 HydrophobicContact CB-CB 4.05Å; S98-D100 WeakPolarHBondContact CB-OD1 3.27Å; S98-D100 PolarHBondContact O-N 2.92Å; S98-D100 PolarHBondContact OG-N 3.33Å; S98-D100 VanDerWaalsContact OG-N 3.12Å; D100-T102 PolarHBondContact O-N 3.17Å; D100-T102 WeakPolarHBondContact OD1-CB 3.43Å; D100-T102 PolarHBondContact OD1-N 3.1Å; D100-T102 PolarHBondContact OD1-OG1 3.21Å; D100-T102 PolarHBondContact OD2-OG1 2.84Å
101E93.6Very high95.5Very high87 Ų8725.3 Ų25.341%0.40713%0.128SC..SBendtrans65.217.3177.9-44.4-169.8-178.200114.3S98 G99 P125 G128S98-E101 PolarHBondContact O-N 3.37Å; G99-E101 PolarHBondContact O-N 2.89Å; E101-P125 VanDerWaalsContact O-CD 3.3Å; E101-P125 WeakPolarHBondContact O-CD 3.15Å; E101-G128 WeakPolarHBondContact OE1-CA 3.49Å
102T95.3Very high95.3Very high14 Ų1426 Ų269%0.08613%0.131CC..  trans-116.5148.8179.373.90000113.3H77 C97 S98 D100 K104 T122 L123 Q124H77-T102 PolarHBondContact CE1-O 2.86Å; H77-T102 PolarHBondContact CE1-OG1 3.13Å; H77-T102 VanDerWaalsContact CE1-OG1 3.25Å; H77-T102 PolarHBondContact ND1-OG1 3.19Å; C97-T102 WeakPolarHBondContact CA-O 3.28Å; S98-T102 PolarHBondContact N-O 3.13Å; D100-T102 PolarHBondContact O-N 3.17Å; D100-T102 WeakPolarHBondContact OD1-CB 3.43Å; D100-T102 PolarHBondContact OD1-N 3.1Å; D100-T102 PolarHBondContact OD1-OG1 3.21Å; D100-T102 PolarHBondContact OD2-OG1 2.84Å; T102-K104 WeakPolarHBondContact OG1-CE 3.24Å; T102-T122 HydrophobicContact CG2-CG2 4.2Å; T102-L123 WeakPolarHBondContact CA-O 3.23Å; T102-Q124 HydrophobicContact CG2-CG 4.11Å
103V97.1Very high95.1Very high1 Ų129.8 Ų29.81%0.00615%0.146CC..EExtended strand (participates in β ladder)trans-106132.9161-176.50000107.9T96 C97 T122 L123 P125 L130 V133 L143 V145T96-V103 CarbonylContact O-C 3.56Å; T96-V103 VanDerWaalsContact O-CA 3.3Å; T96-V103 WeakPolarHBondContact O-CA 3.49Å; C97-V103 HydrophobicContact CB-CG2 4.03Å; V103-T122 CarbonylContact O-C 3.55Å; V103-T122 WeakPolarHBondContact O-CA 3.35Å; V103-L123 HydrophobicContact CB-CB 4.17Å; V103-L123 HydrophobicContact CB-CD1 4.4Å; V103-L123 PolarHBondContact N-O 3.47Å; V103-L123 PolarHBondContact O-N 2.95Å; V103-P125 HydrophobicContact CG2-CG 4.43Å; V103-L130 HydrophobicContact CG2-CD1 3.5Å; V103-L130 VanDerWaalsContact CG2-CD1 3.5Å; V103-V133 HydrophobicContact CG1-CG2 4Å; V103-L143 HydrophobicContact CG1-CD1 4.17Å; V103-V145 HydrophobicContact CG2-CG1 3.72Å; V103-V145 HydrophobicContact CG2-CG2 3.96Å
104K97.5Very high94.9Very high36 Ų3637.6 Ų37.616%0.15718%0.182CC..EExtended strand (participates in β ladder)trans-123.4136.5179-68.6178.5-174.1179.80110.8C76 A95 T96 T102 W106 P119 L121 T122C76-K104 WeakPolarHBondContact O-CD 3.45Å; C76-K104 WeakPolarHBondContact O-CE 3.48Å; C76-K104 PolarHBondContact O-NZ 3.11Å; A95-K104 WeakPolarHBondContact CA-O 3.29Å; T96-K104 PolarHBondContact N-O 3.32Å; T96-K104 PolarHBondContact O-N 3.4Å; T102-K104 WeakPolarHBondContact OG1-CE 3.24Å; K104-W106 HydrophobicContact CB-CZ2 4.12Å; K104-W106 HydrophobicContact CD-CZ2 3.73Å; K104-P119 HydrophobicContact CB-CB 3.95Å; K104-P119 HydrophobicContact CB-CG 4.41Å; K104-P119 HydrophobicContact CD-CB 4.41Å; K104-P119 HydrophobicContact CD-CG 4.06Å; K104-P119 HydrophobicContact CG-CB 4.27Å; K104-P119 HydrophobicContact CG-CG 4.18Å; K104-L121 WeakPolarHBondContact CA-O 3.22Å; K104-T122 HydrophobicContact CG-CG2 4.12Å
105L97.8Very high94.7Very high11 Ų1138.7 Ų38.76%0.05819%0.187CC..EExtended strand (participates in β ladder)trans-103.4129.6172.5-69169.7000109.7L93 L94 A95 P119 E120 L121 F135 T156L93-L105 HydrophobicContact CD1-CB 4.18Å; L93-L105 HydrophobicContact CD1-CD2 4.45Å; L93-L105 HydrophobicContact CG-CD2 4.42Å; L94-L105 CarbonylContact O-C 3.59Å; L94-L105 WeakPolarHBondContact O-CA 3.3Å; A95-L105 HydrophobicContact CB-CD2 3.74Å; L105-P119 CarbonylContact O-C 3.03Å; L105-P119 WeakPolarHBondContact O-CA 3.39Å; L105-P119 WeakPolarHBondContact O-CB 3.27Å; L105-E120 PolarHBondContact O-N 3.04Å; L105-L121 HydrophobicContact CB-CB 4.06Å; L105-L121 HydrophobicContact CD1-CB 3.95Å; L105-L121 HydrophobicContact CD1-CD2 3.57Å; L105-L121 HydrophobicContact CD1-CG 4.35Å; L105-L121 HydrophobicContact CG-CB 4.36Å; L105-L121 PolarHBondContact N-O 3.03Å; L105-L121 PolarHBondContact O-N 3.05Å; L105-F135 HydrophobicContact CD2-CE1 4.11Å; L105-F135 HydrophobicContact CD2-CE2 4.47Å; L105-F135 HydrophobicContact CD2-CZ 3.53Å; L105-T156 HydrophobicContact CD1-CG2 3.69Å
106W97.5Very high94.4Very high5 Ų540.5 Ų40.52%0.01920%0.199CC..EExtended strand (participates in β ladder)trans-121.2124.2-175.7-58.187.3000110I74 C76 L93 L94 T96 K104 L108 P116 P119I74-W106 HydrophobicContact CG2-CE3 4.11Å; I74-W106 HydrophobicContact CG2-CZ3 4.06Å; C76-W106 HydrophobicContact CB-CZ2 3.81Å; C76-W106 WeakPolarHBondContact O-CZ2 3.36Å; L93-W106 WeakPolarHBondContact CA-O 3.37Å; L94-W106 HydrophobicContact CB-CB 4.46Å; L94-W106 PolarHBondContact N-O 3.32Å; L94-W106 PolarHBondContact O-N 2.95Å; T96-W106 PolarHBondContact OG1-NE1 3.33Å; K104-W106 HydrophobicContact CB-CZ2 4.12Å; K104-W106 HydrophobicContact CD-CZ2 3.73Å; W106-L108 HydrophobicContact CB-CD2 3.61Å; W106-L108 HydrophobicContact CB-CG 4.25Å; W106-L108 PolarHBondContact O-N 3.38Å; W106-P116 HydrophobicContact CE3-CG 4.24Å; W106-P119 HydrophobicContact CD2-CB 4.09Å; W106-P119 HydrophobicContact CE3-CB 4.26Å; W106-P119 HydrophobicContact CH2-CB 4.17Å; W106-P119 HydrophobicContact CH2-CG 4.35Å; W106-P119 HydrophobicContact CZ2-CB 3.94Å; W106-P119 HydrophobicContact CZ2-CG 4.3Å; W106-P119 HydrophobicContact CZ3-CB 4.33Å
107R97Very high94.1Very high112 Ų11246.5 Ų46.542%0.42324%0.24SC..EExtended strand (participates in β ladder)trans-91.695.5169.9-176.1166.4-66.8-78.4-6.7109.3D90 C92 P116 E120D90-R107 IonicContact OD1-NH1 3.36Å; D90-R107 IonicContact OD2-CZ 3.84Å; D90-R107 VanDerWaalsContact OD2-CZ 3.24Å; D90-R107 IonicContact OD2-NH1 2.72Å; D90-R107 PolarHBondContact OD2-NH1 2.73Å; D90-R107 IonicContact OD2-NH2 3.89Å; D90-R107 PolarHBondContact OD2-NH2 3.29Å; C92-R107 CarbonylContact O-C 3.53Å; C92-R107 WeakPolarHBondContact O-CA 3.29Å; R107-P116 WeakPolarHBondContact O-CG 3.49Å; R107-E120 WeakPolarHBondContact CB-OE2 2.89Å; R107-E120 IonicContact CZ-OE2 2.7Å; R107-E120 IonicContact NE-OE2 3.3Å; R107-E120 PolarHBondContact NE-OE2 3.36Å; R107-E120 IonicContact NH2-OE2 3.72Å; R107-E120 PolarHBondContact NH2-OE2 2.59Å
108L96.6Very high94Very high6 Ų650.1 Ų50.13%0.03127%0.266CS..  trans-78.9151.9-171.9-55.9-173.5000111.9L44 L59 I74 F86 C92 L94 W106 P116L44-L108 HydrophobicContact CD1-CB 3.82Å; L44-L108 HydrophobicContact CD1-CD1 4.38Å; L59-L108 HydrophobicContact CD1-CD1 3.72Å; L59-L108 HydrophobicContact CD2-CB 4.29Å; L59-L108 HydrophobicContact CD2-CD1 4.09Å; I74-L108 HydrophobicContact CD1-CD2 3.29Å; I74-L108 HydrophobicContact CD1-CG 4.47Å; F86-L108 HydrophobicContact CE1-CD1 4.02Å; F86-L108 HydrophobicContact CZ-CD1 4.26Å; C92-L108 WeakPolarHBondContact CB-O 3.26Å; C92-L108 PolarHBondContact O-N 3.03Å; L94-L108 HydrophobicContact CB-CD1 3.78Å; L94-L108 HydrophobicContact CB-CG 4.26Å; L94-L108 HydrophobicContact CD2-CD1 3.95Å; L94-L108 HydrophobicContact CG-CD1 4.47Å; W106-L108 HydrophobicContact CB-CD2 3.61Å; W106-L108 HydrophobicContact CB-CG 4.25Å; W106-L108 PolarHBondContact O-N 3.38Å; L108-P116 HydrophobicContact CD2-CG 4.37Å
109C94.4Very high94.1Very high44 Ų4451.6 Ų51.630%0.29728%0.276SS..  trans-104.9171.1171.1-63.80000109.7Q113 Q115C109-Q113 HydrophobicContact CB-CB 3.9Å; C109-Q115 PolarHBondContact O-NE2 2.79Å; C109-Q115 VanDerWaalsContact O-NE2 3.1Å
110D93.1Very high94.4Very high42 Ų4256.6 Ų56.623%0.22530%0.296CS..  trans-55.8144.4170.6-70.3-40.1000110.7K43 E112 Q113 Q115K43-D110 WeakPolarHBondContact CE-OD1 3.37Å; K43-D110 IonicContact NZ-OD1 3.5Å; K43-D110 PolarHBondContact NZ-OD1 2.72Å; K43-D110 IonicContact NZ-OD2 2.75Å; K43-D110 PolarHBondContact NZ-OD2 2.9Å; D110-E112 WeakPolarHBondContact CB-OE2 3.37Å; D110-E112 PolarHBondContact O-N 2.96Å; D110-Q113 HydrophobicContact CB-CG 4.46Å; D110-Q113 WeakPolarHBondContact O-CB 3.06Å; D110-Q113 PolarHBondContact O-N 3.18Å; D110-Q115 PolarHBondContact O-NE2 3.33Å
111P92.9Very high94.5Very high4 Ų456.1 Ų56.13%0.02629%0.293CS..THydrogen-bonded Turntrans-57.9-23.8-171.5-24.833.8000114.7L44 T60 T70 T72 Q113L44-P111 HydrophobicContact CD2-CG 4.22Å; T60-P111 VanDerWaalsContact C-CG 3.48Å; T70-P111 HydrophobicContact CG2-CB 4.13Å; T70-P111 WeakPolarHBondContact O-CB 3.46Å; T72-P111 HydrophobicContact CG2-CB 4.13Å; P111-Q113 VanDerWaalsContact C-N 3.29Å
112E90.1Very high94.6Very high91 Ų9154.3 Ų54.343%0.42529%0.288SS..THydrogen-bonded Turntrans-76.7-14.9176.6-52.780.5-172.700113.5S65 T70 D110S65-E112 VanDerWaalsContact CB-OE1 3.3Å; S65-E112 WeakPolarHBondContact CB-OE1 3.3Å; S65-E112 PolarHBondContact OG-OE1 3.08Å; T70-E112 HydrophobicContact CG2-CG 4.37Å; D110-E112 WeakPolarHBondContact CB-OE2 3.37Å; D110-E112 PolarHBondContact O-N 2.96Å
113Q92.6Very high94.6Very high105 Ų10553.7 Ų53.749%0.49128%0.284SS..SBendtrans-95.7157.9-179.9-62.3175.534.900111C109 D110 P111 Q115C109-Q113 HydrophobicContact CB-CB 3.9Å; D110-Q113 HydrophobicContact CB-CG 4.46Å; D110-Q113 WeakPolarHBondContact O-CB 3.06Å; D110-Q113 PolarHBondContact O-N 3.18Å; P111-Q113 VanDerWaalsContact C-N 3.29Å; Q113-Q115 PolarHBondContact O-N 2.88Å; Q113-Q115 PolarHBondContact O-NE2 3.39Å
114E92.1Very high94.4Very high187 Ų18760.1 Ų60.187%0.87431%0.314SS*.PPolyproline II helixtrans-62.1122.2174.3-170.3173.9-172.700110.2
115Q94.9Very high93.7Very high26 Ų2659 Ų5912%0.12131%0.31CS..PPolyproline II helixtrans-77152.4-178.8-63.9-56.6-43.800111L59 T72 I74 C109 D110 Q113 S117L59-Q115 HydrophobicContact CD2-CG 4.43Å; T72-Q115 HydrophobicContact CG2-CG 3.79Å; I74-Q115 HydrophobicContact CD1-CB 3.99Å; I74-Q115 HydrophobicContact CD1-CG 3.97Å; I74-Q115 HydrophobicContact CG1-CB 3.91Å; I74-Q115 HydrophobicContact CG1-CG 3.95Å; C109-Q115 PolarHBondContact O-NE2 2.79Å; C109-Q115 VanDerWaalsContact O-NE2 3.1Å; D110-Q115 PolarHBondContact O-NE2 3.33Å; Q113-Q115 PolarHBondContact O-N 2.88Å; Q113-Q115 PolarHBondContact O-NE2 3.39Å; Q115-S117 PolarHBondContact O-N 2.84Å
116P92.5Very high92.5Very high37 Ų3761.3 Ų61.324%0.2434%0.337CS..PPolyproline II helixtrans-59.9134.2-179.526.5-37.5000111.9W106 R107 L108 S118W106-P116 HydrophobicContact CE3-CG 4.24Å; R107-P116 WeakPolarHBondContact O-CG 3.49Å; L108-P116 HydrophobicContact CD2-CG 4.37Å; P116-S118 VanDerWaalsContact C-N 3.29Å; P116-S118 PolarHBondContact O-N 2.92Å
117S89.9Confident91.4Very high126 Ų12665.4 Ų65.488%0.88136%0.356SS*.SBendtrans-78.4-11177.962.40000114Q115Q115-S117 PolarHBondContact O-N 2.84Å
118S93.2Very high90.8Very high76 Ų7661.1 Ų61.153%0.53135%0.347SS..SBendtrans-147.2148.7-179590000110.8P116P116-S118 VanDerWaalsContact C-N 3.29Å; P116-S118 PolarHBondContact O-N 2.92Å
119P96.3Very high90.5Very high32 Ų3264.6 Ų64.621%0.20836%0.36CS..  trans-67.3153.217731.3-37.3000111.5K104 L105 W106 L121 T122K104-P119 HydrophobicContact CB-CB 3.95Å; K104-P119 HydrophobicContact CB-CG 4.41Å; K104-P119 HydrophobicContact CD-CB 4.41Å; K104-P119 HydrophobicContact CD-CG 4.06Å; K104-P119 HydrophobicContact CG-CB 4.27Å; K104-P119 HydrophobicContact CG-CG 4.18Å; L105-P119 CarbonylContact O-C 3.03Å; L105-P119 WeakPolarHBondContact O-CA 3.39Å; L105-P119 WeakPolarHBondContact O-CB 3.27Å; W106-P119 HydrophobicContact CD2-CB 4.09Å; W106-P119 HydrophobicContact CE3-CB 4.26Å; W106-P119 HydrophobicContact CH2-CB 4.17Å; W106-P119 HydrophobicContact CH2-CG 4.35Å; W106-P119 HydrophobicContact CZ2-CB 3.94Å; W106-P119 HydrophobicContact CZ2-CG 4.3Å; W106-P119 HydrophobicContact CZ3-CB 4.33Å; P119-L121 VanDerWaalsContact C-N 3.27Å; P119-T122 VanDerWaalsContact CG-OG1 3.32Å; P119-T122 WeakPolarHBondContact CG-OG1 3.34Å
120E95.3Very high90.5Very high117 Ų11762.5 Ų62.555%0.54735%0.346SS..SBendtrans-66.4-34.2171.1-174.6175.8159.100110.8L105 R107L105-E120 PolarHBondContact O-N 3.04Å; R107-E120 WeakPolarHBondContact CB-OE2 2.89Å; R107-E120 IonicContact CZ-OE2 2.7Å; R107-E120 IonicContact NE-OE2 3.3Å; R107-E120 PolarHBondContact NE-OE2 3.36Å; R107-E120 IonicContact NH2-OE2 3.72Å; R107-E120 PolarHBondContact NH2-OE2 2.59Å
121L95.6Very high90.4Very high20 Ų2060.6 Ų60.611%0.10534%0.336CS..EExtended strand (participates in β ladder)trans-146.5142.5179.3-174.466.3000110.7K104 L105 P119 L123 T156 Q159K104-L121 WeakPolarHBondContact CA-O 3.22Å; L105-L121 HydrophobicContact CB-CB 4.06Å; L105-L121 HydrophobicContact CD1-CB 3.95Å; L105-L121 HydrophobicContact CD1-CD2 3.57Å; L105-L121 HydrophobicContact CD1-CG 4.35Å; L105-L121 HydrophobicContact CG-CB 4.36Å; L105-L121 PolarHBondContact N-O 3.03Å; L105-L121 PolarHBondContact O-N 3.05Å; P119-L121 VanDerWaalsContact C-N 3.27Å; L121-L123 HydrophobicContact CD1-CD2 4.32Å; L121-L123 HydrophobicContact CD2-CD1 4.46Å; L121-L123 HydrophobicContact CD2-CD2 3.65Å; L121-L123 HydrophobicContact CD2-CG 4.08Å; L121-L123 HydrophobicContact CG-CD2 3.9Å; L121-L123 HydrophobicContact CG-CG 4.28Å; L121-T156 HydrophobicContact CD2-CG2 4.32Å; L121-T156 WeakPolarHBondContact CD2-O 3.31Å; L121-Q159 HydrophobicContact CD1-CG 3.75Å
122T95.9Very high90.6Very high49 Ų4960.6 Ų60.630%0.30134%0.335SS..EExtended strand (participates in β ladder)trans-122.8128.2167-58.30000108.9T102 V103 K104 P119T102-T122 HydrophobicContact CG2-CG2 4.2Å; V103-T122 CarbonylContact O-C 3.55Å; V103-T122 WeakPolarHBondContact O-CA 3.35Å; K104-T122 HydrophobicContact CG-CG2 4.12Å; P119-T122 VanDerWaalsContact CG-OG1 3.32Å; P119-T122 WeakPolarHBondContact CG-OG1 3.34Å
123L94.8Very high90.9Very high1 Ų156.3 Ų56.31%0.00532%0.315CS..EExtended strand (participates in β ladder)trans-110.2142.1174.9-52.9174.4000108.7T102 V103 L121 L143 W154 Q159T102-L123 WeakPolarHBondContact CA-O 3.23Å; V103-L123 HydrophobicContact CB-CB 4.17Å; V103-L123 HydrophobicContact CB-CD1 4.4Å; V103-L123 PolarHBondContact N-O 3.47Å; V103-L123 PolarHBondContact O-N 2.95Å; L121-L123 HydrophobicContact CD1-CD2 4.32Å; L121-L123 HydrophobicContact CD2-CD1 4.46Å; L121-L123 HydrophobicContact CD2-CD2 3.65Å; L121-L123 HydrophobicContact CD2-CG 4.08Å; L121-L123 HydrophobicContact CG-CD2 3.9Å; L121-L123 HydrophobicContact CG-CG 4.28Å; L123-L143 HydrophobicContact CD1-CD1 3.97Å; L123-W154 HydrophobicContact CB-CE3 3.93Å; L123-W154 HydrophobicContact CB-CH2 4.38Å; L123-W154 HydrophobicContact CB-CZ3 3.77Å; L123-W154 HydrophobicContact CD1-CD2 4.26Å; L123-W154 HydrophobicContact CD1-CE3 3.7Å; L123-W154 HydrophobicContact CD1-CZ3 4.35Å; L123-W154 HydrophobicContact CD2-CE3 3.82Å; L123-W154 HydrophobicContact CD2-CZ3 3.77Å; L123-W154 HydrophobicContact CG-CE3 4.02Å; L123-W154 HydrophobicContact CG-CZ3 4.17Å; L123-Q159 HydrophobicContact CD2-CG 4.31Å
124Q91.5Very high91.2Very high135 Ų13553 Ų5363%0.63130%0.3SS*.  trans-124.192.1179.9-67.4-171.4-7.700110.4T102 G126T102-Q124 HydrophobicContact CG2-CG 4.11Å; Q124-G126 PolarHBondContact O-N 3.14Å
125P84.6Confident91.4Very high12 Ų1244.8 Ų44.88%0.07826%0.261CS..  trans-65.7-18.6-179.4-23.535.3000116.2E101 V103 Q127 L130 V145 L152 W154E101-P125 VanDerWaalsContact O-CD 3.3Å; E101-P125 WeakPolarHBondContact O-CD 3.15Å; V103-P125 HydrophobicContact CG2-CG 4.43Å; P125-Q127 PolarHBondContact O-N 2.83Å; P125-L130 HydrophobicContact CB-CD2 4.22Å; P125-L130 HydrophobicContact CG-CD1 3.98Å; P125-L130 HydrophobicContact CG-CD2 4.1Å; P125-V145 HydrophobicContact CG-CG1 4.29Å; P125-L152 HydrophobicContact CB-CD1 3.67Å; P125-W154 HydrophobicContact CB-CZ2 3.93Å; P125-W154 HydrophobicContact CG-CZ2 3.94Å
126G72.8Confident91.6Very high60 Ų6043.6 Ų43.662%0.61926%0.255SS*.  trans6521.7171.800000115Q124Q124-G126 PolarHBondContact O-N 3.14Å
127Q74.3Confident91.8Very high91 Ų9143.5 Ų43.543%0.42526%0.255SS..SBendtrans-122.227.7-175-72.7-167.8-1.900112.7P125 T147P125-Q127 PolarHBondContact O-N 2.83Å; Q127-T147 HydrophobicContact CB-CG2 3.47Å; Q127-T147 VanDerWaalsContact CB-CG2 3.47Å
128G84.5Confident92.1Very high22 Ų2237.6 Ų37.623%0.22721%0.214CC..SBendtrans83.7-165-179.900000113.6E101 L130E101-G128 WeakPolarHBondContact OE1-CA 3.49Å; G128-L130 PolarHBondContact O-N 2.7Å
129R89.3Confident92.3Very high79 Ų7934 Ų3430%0.29819%0.189SC..  trans-49.1130.4-179.9175.2170.4-164.1-12111.3111.9E131 T148R129-E131 IonicContact CZ-OE1 3.75Å; R129-E131 IonicContact CZ-OE2 2.98Å; R129-E131 IonicContact NE-OE1 3.44Å; R129-E131 VanDerWaalsContact NH1-CD 3.3Å; R129-E131 IonicContact NH1-OE1 2.7Å; R129-E131 PolarHBondContact NH1-OE1 2.83Å; R129-E131 IonicContact NH1-OE2 2.8Å; R129-E131 PolarHBondContact NH1-OE2 2.84Å; R129-E131 VanDerWaalsContact NH1-OE2 3.17Å; R129-T148 PolarHBondContact O-N 2.84Å
130L93.8Very high92.1Very high1 Ų134.8 Ų34.81%0.00519%0.194CC..EExtended strand (participates in β ladder)trans-92.1139.9173.8-53.5-178.4000109.7T82 C97 S98 V103 P125 G128 V145 A146 T147T82-L130 VanDerWaalsContact CB-O 3.3Å; T82-L130 WeakPolarHBondContact CB-O 3.36Å; T82-L130 WeakPolarHBondContact CG2-O 3.28Å; T82-L130 PolarHBondContact OG1-O 2.83Å; C97-L130 HydrophobicContact CB-CB 3.97Å; C97-L130 HydrophobicContact CB-CD1 4.12Å; S98-L130 PolarHBondContact O-N 3.07Å; V103-L130 HydrophobicContact CG2-CD1 3.5Å; V103-L130 VanDerWaalsContact CG2-CD1 3.5Å; P125-L130 HydrophobicContact CB-CD2 4.22Å; P125-L130 HydrophobicContact CG-CD1 3.98Å; P125-L130 HydrophobicContact CG-CD2 4.1Å; G128-L130 PolarHBondContact O-N 2.7Å; L130-V145 HydrophobicContact CD1-CG1 4.08Å; L130-V145 HydrophobicContact CD2-CG1 4.07Å; L130-A146 CarbonylContact C-O 3.58Å; L130-A146 WeakPolarHBondContact CA-O 3.45Å; L130-T147 HydrophobicContact CD2-CG2 3.93Å
131E92.7Very high91.9Very high2 Ų230.1 Ų30.11%0.00918%0.178CC..EExtended strand (participates in β ladder)trans-110.6-34.3-174.8-65-69.8173.300113R129 A146 Q172R129-E131 IonicContact CZ-OE1 3.75Å; R129-E131 IonicContact CZ-OE2 2.98Å; R129-E131 IonicContact NE-OE1 3.44Å; R129-E131 VanDerWaalsContact NH1-CD 3.3Å; R129-E131 IonicContact NH1-OE1 2.7Å; R129-E131 PolarHBondContact NH1-OE1 2.83Å; R129-E131 IonicContact NH1-OE2 2.8Å; R129-E131 PolarHBondContact NH1-OE2 2.84Å; R129-E131 VanDerWaalsContact NH1-OE2 3.17Å; E131-A146 HydrophobicContact CB-CB 4.39Å; E131-A146 PolarHBondContact N-O 2.89Å; E131-Q172 PolarHBondContact OE1-NE2 3.31Å
132L95.8Very high92Very high4 Ų429.1 Ų29.12%0.02117%0.173CC..EExtended strand (participates in β ladder)trans-144.5149.9-172.6-52.6163.3000111.3Q34 D83 A146 L176Q34-L132 HydrophobicContact CB-CD2 4.27Å; D83-L132 WeakPolarHBondContact OD2-CA 3.49Å; L132-A146 HydrophobicContact CB-CB 3.64Å; L132-A146 HydrophobicContact CD1-CB 3.98Å; L132-A146 HydrophobicContact CG-CB 4Å; L132-A146 PolarHBondContact O-N 2.9Å; L132-L176 HydrophobicContact CD1-CB 4.17Å; L132-L176 HydrophobicContact CD1-CD1 4.45Å; L132-L176 HydrophobicContact CD1-CG 3.91Å
133V97.1Very high92Very high0 Ų026.8 Ų26.80%016%0.158CC..EExtended strand (participates in β ladder)trans-144.2127.8172.161.10000110.3D83 D85 A95 C97 V103 L143 A144 V145D83-V133 HydrophobicContact CB-CG1 4.4Å; D83-V133 PolarHBondContact OD2-N 2.85Å; D83-V133 VanDerWaalsContact OD2-N 3.14Å; D85-V133 WeakPolarHBondContact CB-O 3.41Å; A95-V133 HydrophobicContact CB-CG1 4.44Å; A95-V133 HydrophobicContact CB-CG2 3.93Å; C97-V133 HydrophobicContact CB-CB 4.04Å; C97-V133 HydrophobicContact CB-CG1 4.01Å; V103-V133 HydrophobicContact CG1-CG2 4Å; V133-L143 HydrophobicContact CG2-CD2 4.22Å; V133-A144 WeakPolarHBondContact CA-O 3.3Å; V133-V145 HydrophobicContact CG2-CG2 4.43Å
134H97.6Very high92.2Very high36 Ų3626.8 Ų26.817%0.16716%0.158CC..EExtended strand (participates in β ladder)trans-137.7136.5177.8-63.3-58.5000112.2D83 D85 L143 A144D83-H134 IonicContact OD2-CE1 2.69Å; D83-H134 IonicContact OD2-NE2 3.17Å; D85-H134 WeakPolarHBondContact OD2-CA 3.47Å; D85-H134 IonicContact OD2-ND1 2.73Å; H134-L143 CarbonylContact O-C 3.55Å; H134-L143 WeakPolarHBondContact O-CA 3.25Å; H134-A144 PolarHBondContact N-O 2.73Å; H134-A144 PolarHBondContact O-N 3Å
135F98Very high92.4Very high15 Ų1520.3 Ų20.37%0.06613%0.128CC..EExtended strand (participates in β ladder)trans-69.6147.3170.1-79-82.9000111.8D85 F86 P88 L93 A95 L105 L143D85-F135 HydrophobicContact CB-CD2 4.3Å; D85-F135 WeakPolarHBondContact O-CE2 3.34Å; D85-F135 PolarHBondContact OD2-N 2.79Å; F86-F135 VanDerWaalsContact C-CD2 3.49Å; F86-F135 WeakPolarHBondContact O-CD2 3.36Å; P88-F135 HydrophobicContact CG-CB 4.34Å; L93-F135 HydrophobicContact CD2-CE1 4.37Å; L93-F135 HydrophobicContact CD2-CZ 4.21Å; L93-F135 HydrophobicContact CG-CZ 4.27Å; A95-F135 HydrophobicContact CB-CD2 4.31Å; A95-F135 HydrophobicContact CB-CE2 3.5Å; A95-F135 HydrophobicContact CB-CZ 3.85Å; L105-F135 HydrophobicContact CD2-CE1 4.11Å; L105-F135 HydrophobicContact CD2-CE2 4.47Å; L105-F135 HydrophobicContact CD2-CZ 3.53Å; F135-L143 HydrophobicContact CB-CD2 4.48Å; F135-L143 HydrophobicContact CD1-CD2 3.49Å; F135-L143 VanDerWaalsContact CD1-CD2 3.49Å; F135-L143 HydrophobicContact CD2-CD2 4.15Å; F135-L143 HydrophobicContact CE1-CD2 3.65Å; F135-L143 HydrophobicContact CE2-CD2 4.29Å; F135-L143 HydrophobicContact CG-CD2 3.78Å; F135-L143 HydrophobicContact CZ-CD2 4.07Å
136H98.1Very high92.9Very high0 Ų019.8 Ų19.80%012%0.124CC..  trans-71.3133.6171-171.1-91.4000110.8T138 S139 L142 W178 G182 W375H136-T138 VanDerWaalsContact C-N 3.33Å; H136-T138 PolarHBondContact CE1-OG1 3.01Å; H136-T138 PolarHBondContact ND1-N 3.35Å; H136-T138 PolarHBondContact ND1-OG1 2.98Å; H136-T138 PolarHBondContact O-N 3.13Å; H136-S139 VanDerWaalsContact ND1-CB 3.34Å; H136-S139 WeakPolarHBondContact ND1-CB 3.22Å; H136-S139 PolarHBondContact ND1-N 3.24Å; H136-S139 VanDerWaalsContact ND1-N 3.13Å; H136-L142 HydrophobicContact CB-CB 3.54Å; H136-L142 PolarHBondContact N-O 2.85Å; H136-W178 AromaticContact CD2-CD2 3.92Å; H136-W178 AromaticContact CD2-CE2 3.86Å; H136-W178 AromaticContact CD2-CE3 3.86Å; H136-W178 AromaticContact CD2-CH2 3.76Å; H136-W178 AromaticContact CD2-CZ2 3.8Å; H136-W178 AromaticContact CD2-CZ3 3.78Å; H136-G182 VanDerWaalsContact NE2-CA 3.3Å; H136-G182 WeakPolarHBondContact NE2-CA 3.14Å; H136-G182 PolarHBondContact NE2-O 3.05Å; H136-W375 AromaticContact CE1-CD1 3.64Å; H136-W375 AromaticContact CE1-CE2 3.86Å; H136-W375 AromaticContact CE1-NE1 3.36Å; H136-W375 PolarHBondContact CE1-NE1 2.68Å; H136-W375 AromaticContact NE2-CD1 3.94Å; H136-W375 AromaticContact NE2-CE2 3.35Å; H136-W375 VanDerWaalsContact NE2-CE2 3.35Å; H136-W375 AromaticContact NE2-CZ2 3.59Å; H136-W375 AromaticContact NE2-NE1 3.25Å; H136-W375 PolarHBondContact NE2-NE1 3.35Å
137P96.1Very high93.8Very high36 Ų3617.2 Ų17.223%0.23410%0.097CC..SBendtrans-75-16.2-168.928.1-35.7000114.8F89 W178 K179F89-P137 VanDerWaalsContact CZ-O 3.31Å; F89-P137 WeakPolarHBondContact CZ-O 3.38Å; P137-W178 HydrophobicContact CG-CB 3.95Å; P137-K179 WeakPolarHBondContact CG-O 3.48Å
138T97.1Very high94.6Very high2 Ų215.2 Ų15.21%0.0129%0.091CC..SBendtrans-124.6-8.1-176.762.70000115.5H136 D181 A369 V383H136-T138 VanDerWaalsContact C-N 3.33Å; H136-T138 PolarHBondContact CE1-OG1 3.01Å; H136-T138 PolarHBondContact ND1-N 3.35Å; H136-T138 PolarHBondContact ND1-OG1 2.98Å; H136-T138 PolarHBondContact O-N 3.13Å; T138-D181 PolarHBondContact OG1-O 3.12Å; T138-A369 WeakPolarHBondContact O-CB 3.45Å; T138-A369 PolarHBondContact O-N 2.87Å; T138-V383 HydrophobicContact CG2-CG2 4.24Å
139S96.4Very high95Very high1 Ų117.8 Ų17.81%0.00710%0.096CC..EExtended strand (participates in β ladder)trans-130.4129.9-171.1-179.40000110.7H136 M370 S371 A372H136-S139 VanDerWaalsContact ND1-CB 3.34Å; H136-S139 WeakPolarHBondContact ND1-CB 3.22Å; H136-S139 PolarHBondContact ND1-N 3.24Å; H136-S139 VanDerWaalsContact ND1-N 3.13Å; S139-M370 WeakPolarHBondContact CA-O 3.26Å; S139-M370 PolarHBondContact OG-O 3.23Å; S139-S371 PolarHBondContact OG-O 3.07Å; S139-A372 PolarHBondContact OG-N 2.71Å
140S93.7Very high95.2Very high47 Ų4714.5 Ų14.533%0.3299%0.085SC..EExtended strand (participates in β ladder)trans-72.8135.7177.759.50000111M370 A372S140-M370 PolarHBondContact N-O 2.93Å; S140-M370 PolarHBondContact OG-O 2.81Å; S140-A372 PolarHBondContact O-N 3.13Å
141G90.7Very high95.4Very high19 Ų1914.4 Ų14.420%0.1969%0.085CC..THydrogen-bonded Turntrans82.113.9171.300000115.1D155 T156G141-D155 CarbonylContact O-C 3.59Å; G141-D155 WeakPolarHBondContact O-CA 3.26Å; G141-T156 WeakPolarHBondContact CA-OG1 3.49Å; G141-T156 WeakPolarHBondContact O-CG2 3.33Å; G141-T156 PolarHBondContact O-N 2.94Å; G141-T156 PolarHBondContact O-OG1 3.18Å; G141-T156 VanDerWaalsContact O-OG1 3.07Å
142L96.8Very high95.5Very high0 Ų014.3 Ų14.30%08%0.084CC..EExtended strand (participates in β ladder)trans-105137.3169.5-74.7176.1000111.6H136 I153 W154 D155 L163 A372 W375H136-L142 HydrophobicContact CB-CB 3.54Å; H136-L142 PolarHBondContact N-O 2.85Å; L142-I153 HydrophobicContact CD2-CG2 4.35Å; L142-W154 WeakPolarHBondContact CA-O 3.18Å; L142-W154 WeakPolarHBondContact CD2-O 3.4Å; L142-D155 HydrophobicContact CD2-CB 4.45Å; L142-L163 HydrophobicContact CD2-CD1 3.48Å; L142-L163 VanDerWaalsContact CD2-CD1 3.48Å; L142-A372 HydrophobicContact CD1-CB 4.33Å; L142-A372 HydrophobicContact CD2-CB 3.66Å; L142-A372 HydrophobicContact CG-CB 3.58Å; L142-W375 HydrophobicContact CD1-CB 4.01Å; L142-W375 HydrophobicContact CD1-CD2 3.63Å; L142-W375 HydrophobicContact CD1-CE3 3.3Å; L142-W375 HydrophobicContact CD1-CG 3.95Å; L142-W375 HydrophobicContact CD1-CZ3 3.97Å
143L97.6Very high95.6Very high0 Ų014.1 Ų14.10%08%0.083CC..EExtended strand (participates in β ladder)trans-126.1139.6175.2-65.3172.1000110.2A95 V103 L123 V133 H134 F135 V145 W154 T156A95-L143 HydrophobicContact CB-CD2 4.34Å; V103-L143 HydrophobicContact CG1-CD1 4.17Å; L123-L143 HydrophobicContact CD1-CD1 3.97Å; V133-L143 HydrophobicContact CG2-CD2 4.22Å; H134-L143 CarbonylContact O-C 3.55Å; H134-L143 WeakPolarHBondContact O-CA 3.25Å; F135-L143 HydrophobicContact CB-CD2 4.48Å; F135-L143 HydrophobicContact CD1-CD2 3.49Å; F135-L143 VanDerWaalsContact CD1-CD2 3.49Å; F135-L143 HydrophobicContact CD2-CD2 4.15Å; F135-L143 HydrophobicContact CE1-CD2 3.65Å; F135-L143 HydrophobicContact CE2-CD2 4.29Å; F135-L143 HydrophobicContact CG-CD2 3.78Å; F135-L143 HydrophobicContact CZ-CD2 4.07Å; L143-V145 HydrophobicContact CB-CG2 4.07Å; L143-W154 HydrophobicContact CB-CB 4.26Å; L143-W154 PolarHBondContact N-O 2.72Å; L143-W154 PolarHBondContact O-N 2.93Å; L143-T156 HydrophobicContact CD1-CG2 3.98Å; L143-T156 HydrophobicContact CG-CG2 4.19Å
144A97.6Very high95.5Very high0 Ų014.2 Ų14.20%08%0.083CC..EExtended strand (participates in β ladder)trans-91.5125.8156.200000108.3V133 H134 L152 I153 L176 W178 L185V133-A144 WeakPolarHBondContact CA-O 3.3Å; H134-A144 PolarHBondContact N-O 2.73Å; H134-A144 PolarHBondContact O-N 3Å; A144-L152 WeakPolarHBondContact CA-O 3.47Å; A144-I153 HydrophobicContact CB-CD1 4.47Å; A144-L176 HydrophobicContact CB-CD1 4.32Å; A144-W178 HydrophobicContact CB-CZ2 3.81Å; A144-W178 VanDerWaalsContact CB-NE1 3.35Å; A144-L185 HydrophobicContact CB-CD1 4.14Å; A144-L185 HydrophobicContact CB-CD2 4.16Å
145V96.8Very high95.4Very high0 Ų013 Ų130%08%0.078CC..EExtended strand (participates in β ladder)trans-123.5125.8-179.6-177.80000108.5V103 P125 L130 V133 L143 L152 W154V103-V145 HydrophobicContact CG2-CG1 3.72Å; V103-V145 HydrophobicContact CG2-CG2 3.96Å; P125-V145 HydrophobicContact CG-CG1 4.29Å; L130-V145 HydrophobicContact CD1-CG1 4.08Å; L130-V145 HydrophobicContact CD2-CG1 4.07Å; V133-V145 HydrophobicContact CG2-CG2 4.43Å; L143-V145 HydrophobicContact CB-CG2 4.07Å; V145-L152 HydrophobicContact CB-CB 4.42Å; V145-L152 PolarHBondContact N-O 2.84Å; V145-L152 WeakPolarHBondContact O-CB 3.32Å; V145-L152 PolarHBondContact O-N 2.86Å; V145-W154 HydrophobicContact CG2-CB 4.43Å; V145-W154 HydrophobicContact CG2-CG 4.33Å
146A94.3Very high95.1Very high0 Ų013.9 Ų13.90%09%0.085CC..EExtended strand (participates in β ladder)trans-97124.6176.200000110.8L130 E131 L132 L173 L176L130-A146 CarbonylContact C-O 3.58Å; L130-A146 WeakPolarHBondContact CA-O 3.45Å; E131-A146 HydrophobicContact CB-CB 4.39Å; E131-A146 PolarHBondContact N-O 2.89Å; L132-A146 HydrophobicContact CB-CB 3.64Å; L132-A146 HydrophobicContact CD1-CB 3.98Å; L132-A146 HydrophobicContact CG-CB 4Å; L132-A146 PolarHBondContact O-N 2.9Å; A146-L173 HydrophobicContact CB-CD2 3.42Å; A146-L173 VanDerWaalsContact CB-CD2 3.42Å; A146-L173 HydrophobicContact CB-CG 4.3Å; A146-L176 HydrophobicContact CB-CD1 3.8Å; A146-L176 HydrophobicContact CB-CG 4.45Å
147T92.8Very high94.7Very high6 Ų618.3 Ų18.34%0.03712%0.116CC..EExtended strand (participates in β ladder)trans-81.8178.3155.866.30000109Q127 L130 K149 S150 L152Q127-T147 HydrophobicContact CB-CG2 3.47Å; Q127-T147 VanDerWaalsContact CB-CG2 3.47Å; L130-T147 HydrophobicContact CD2-CG2 3.93Å; T147-K149 PolarHBondContact O-N 2.94Å; T147-K149 PolarHBondContact OG1-N 2.81Å; T147-S150 PolarHBondContact N-O 2.94Å; T147-S150 WeakPolarHBondContact OG1-CA 3.48Å; T147-S150 PolarHBondContact OG1-N 2.76Å; T147-S150 PolarHBondContact OG1-O 2.9Å; T147-L152 HydrophobicContact CG2-CD1 3.84Å; T147-L152 HydrophobicContact CG2-CG 4.33Å
148T90.8Very high94.3Very high50 Ų5022.7 Ų22.731%0.30713%0.128SC..SBendtrans-49.1-32.8175.1-51.10000113.8R129 Q172 L173R129-T148 PolarHBondContact O-N 2.84Å; T148-Q172 HydrophobicContact CG2-CG 4.22Å; T148-Q172 CarbonylContact O-C 3.49Å; T148-Q172 VanDerWaalsContact O-CA 3.26Å; T148-Q172 WeakPolarHBondContact O-CA 2.95Å; T148-L173 PolarHBondContact O-N 3.16Å
149K92.5Very high93.7Very high76 Ų7628 Ų2833%0.3315%0.152SC..SBendtrans-134-16.7-175.3-63.7-169.6175-1590115.7T147 Q168 H169 S170T147-K149 PolarHBondContact O-N 2.94Å; T147-K149 PolarHBondContact OG1-N 2.81Å; K149-Q168 HydrophobicContact CB-CG 3.55Å; K149-Q168 HydrophobicContact CD-CG 4.38Å; K149-H169 WeakPolarHBondContact O-CB 3.49Å; K149-H169 PolarHBondContact O-N 2.84Å; K149-H169 PolarHBondContact O-ND1 2.97Å; K149-S170 PolarHBondContact NZ-O 2.85Å
150S93.8Very high93.1Very high9 Ų935.6 Ų35.66%0.06319%0.193CC..  trans-122.6126.5-175.4-178.20000110.6T147 L166T147-S150 PolarHBondContact N-O 2.94Å; T147-S150 WeakPolarHBondContact OG1-CA 3.48Å; T147-S150 PolarHBondContact OG1-N 2.76Å; T147-S150 PolarHBondContact OG1-O 2.9Å; S150-L166 PolarHBondContact OG-O 2.81Å
151P96.4Very high92.9Very high0 Ų035.7 Ų35.70%020%0.197CC..EExtended strand (participates in β ladder)trans-75.3136.6163.9-2.518.1000110.5L166 L173 L176 L185 F197P151-L166 HydrophobicContact CB-CB 4.35Å; P151-L166 HydrophobicContact CB-CD1 4.08Å; P151-L166 HydrophobicContact CB-CG 4.48Å; P151-L166 HydrophobicContact CG-CB 4.25Å; P151-L166 HydrophobicContact CG-CD1 4.44Å; P151-L166 WeakPolarHBondContact O-CB 3.34Å; P151-L166 PolarHBondContact O-N 2.88Å; P151-L173 HydrophobicContact CB-CD2 4.33Å; P151-L173 HydrophobicContact CG-CD2 3.98Å; P151-L176 HydrophobicContact CB-CD1 4.34Å; P151-L176 HydrophobicContact CB-CD2 4.09Å; P151-L176 HydrophobicContact CG-CD2 4.25Å; P151-L185 HydrophobicContact CB-CD2 4.3Å; P151-F197 HydrophobicContact CG-CE2 4.31Å
152L96.5Very high93.1Very high0 Ų036.6 Ų36.60%020%0.199CC..EExtended strand (participates in β ladder)trans-119.3142.2179.5-52.7179.7000109.6P125 A144 V145 T147 P162 A164 A165P125-L152 HydrophobicContact CB-CD1 3.67Å; A144-L152 WeakPolarHBondContact CA-O 3.47Å; V145-L152 HydrophobicContact CB-CB 4.42Å; V145-L152 PolarHBondContact N-O 2.84Å; V145-L152 WeakPolarHBondContact O-CB 3.32Å; V145-L152 PolarHBondContact O-N 2.86Å; T147-L152 HydrophobicContact CG2-CD1 3.84Å; T147-L152 HydrophobicContact CG2-CG 4.33Å; L152-P162 HydrophobicContact CB-CB 4.39Å; L152-A164 WeakPolarHBondContact CA-O 3.5Å; L152-A165 HydrophobicContact CD2-CB 3.55Å
153I96.9Very high92.9Very high0 Ų037.7 Ų37.70%021%0.205CC..EExtended strand (participates in β ladder)trans-103.7122.6169.1-51.2-53.9000108.3L142 A144 P162 L163 A164 L166 W178 L185 P199 W375 W376L142-I153 HydrophobicContact CD2-CG2 4.35Å; A144-I153 HydrophobicContact CB-CD1 4.47Å; I153-P162 CarbonylContact O-C 3.59Å; I153-P162 WeakPolarHBondContact O-CB 3.38Å; I153-L163 HydrophobicContact CG2-CD1 4.38Å; I153-L163 WeakPolarHBondContact O-CB 3.39Å; I153-L163 PolarHBondContact O-N 2.94Å; I153-A164 HydrophobicContact CB-CB 4.45Å; I153-A164 PolarHBondContact N-O 2.75Å; I153-A164 PolarHBondContact O-N 2.95Å; I153-L166 HydrophobicContact CD1-CD1 4.44Å; I153-W178 HydrophobicContact CD1-CH2 3.69Å; I153-W178 HydrophobicContact CD1-CZ2 3.73Å; I153-L185 HydrophobicContact CD1-CD2 3.96Å; I153-P199 HydrophobicContact CD1-CB 4.44Å; I153-P199 HydrophobicContact CD1-CG 4.03Å; I153-P199 HydrophobicContact CG1-CB 3.8Å; I153-P199 HydrophobicContact CG1-CG 3.94Å; I153-W375 HydrophobicContact CG2-CZ3 4.49Å; I153-W376 HydrophobicContact CB-CZ3 4.29Å; I153-W376 HydrophobicContact CG2-CZ3 3.89Å
154W95.6Very high92.8Very high1 Ų138.1 Ų38.10%0.00421%0.208CC..EExtended strand (participates in β ladder)trans-117139.6-176.5-88.275.3000111.6L123 P125 L142 L143 V145 R158 Q159 P162L123-W154 HydrophobicContact CB-CE3 3.93Å; L123-W154 HydrophobicContact CB-CH2 4.38Å; L123-W154 HydrophobicContact CB-CZ3 3.77Å; L123-W154 HydrophobicContact CD1-CD2 4.26Å; L123-W154 HydrophobicContact CD1-CE3 3.7Å; L123-W154 HydrophobicContact CD1-CZ3 4.35Å; L123-W154 HydrophobicContact CD2-CE3 3.82Å; L123-W154 HydrophobicContact CD2-CZ3 3.77Å; L123-W154 HydrophobicContact CG-CE3 4.02Å; L123-W154 HydrophobicContact CG-CZ3 4.17Å; P125-W154 HydrophobicContact CB-CZ2 3.93Å; P125-W154 HydrophobicContact CG-CZ2 3.94Å; L142-W154 WeakPolarHBondContact CA-O 3.18Å; L142-W154 WeakPolarHBondContact CD2-O 3.4Å; L143-W154 HydrophobicContact CB-CB 4.26Å; L143-W154 PolarHBondContact N-O 2.72Å; L143-W154 PolarHBondContact O-N 2.93Å; V145-W154 HydrophobicContact CG2-CB 4.43Å; V145-W154 HydrophobicContact CG2-CG 4.33Å; W154-R158 VanDerWaalsContact CZ3-O 3.26Å; W154-R158 WeakPolarHBondContact CZ3-O 3.31Å; W154-Q159 WeakPolarHBondContact CZ3-O 3.5Å; W154-P162 HydrophobicContact CD2-CB 4.43Å; W154-P162 HydrophobicContact CG-CB 4.37Å; W154-P162 HydrophobicContact CZ2-CB 4.3Å; W154-P162 HydrophobicContact CZ2-CG 4.44Å
155D94.8Very high92.7Very high10 Ų1040.1 Ų40.15%0.05323%0.225CC..EExtended strand (participates in β ladder)trans-100.6122.4165.8-173.2-26.1000108G141 L142 S157 R158 L163 A372G141-D155 CarbonylContact O-C 3.59Å; G141-D155 WeakPolarHBondContact O-CA 3.26Å; L142-D155 HydrophobicContact CD2-CB 4.45Å; D155-S157 PolarHBondContact O-N 2.86Å; D155-S157 VanDerWaalsContact O-N 3.13Å; D155-S157 WeakPolarHBondContact OD1-CB 3.46Å; D155-S157 PolarHBondContact OD1-N 3.22Å; D155-S157 PolarHBondContact OD1-OG 2.85Å; D155-S157 PolarHBondContact OD2-OG 3.19Å; D155-S157 VanDerWaalsContact OD2-OG 3.14Å; D155-R158 HydrophobicContact CB-CB 4.41Å; D155-R158 HydrophobicContact CB-CG 4.13Å; D155-R158 PolarHBondContact O-N 3.36Å; D155-R158 VanDerWaalsContact O-O 3.09Å; D155-L163 HydrophobicContact CB-CD1 3.69Å; D155-L163 HydrophobicContact CB-CD2 4.13Å; D155-L163 HydrophobicContact CB-CG 3.78Å; D155-A372 HydrophobicContact CB-CB 4.46Å
156T92.8Very high92.7Very high34 Ų3440.3 Ų40.321%0.20923%0.226CC..THydrogen-bonded Turntrans-62.5-16.2178.757.50000113.6L105 L121 G141 L143 R158L105-T156 HydrophobicContact CD1-CG2 3.69Å; L121-T156 HydrophobicContact CD2-CG2 4.32Å; L121-T156 WeakPolarHBondContact CD2-O 3.31Å; G141-T156 WeakPolarHBondContact CA-OG1 3.49Å; G141-T156 WeakPolarHBondContact O-CG2 3.33Å; G141-T156 PolarHBondContact O-N 2.94Å; G141-T156 PolarHBondContact O-OG1 3.18Å; G141-T156 VanDerWaalsContact O-OG1 3.07Å; L143-T156 HydrophobicContact CD1-CG2 3.98Å; L143-T156 HydrophobicContact CG-CG2 4.19Å; T156-R158 VanDerWaalsContact C-N 3.28Å
157S89.7Confident92.8Very high93 Ų9344.2 Ų44.265%0.6524%0.244SC*.THydrogen-bonded Turntrans-78-11.2170.569.90000113.7D155D155-S157 PolarHBondContact O-N 2.86Å; D155-S157 VanDerWaalsContact O-N 3.13Å; D155-S157 WeakPolarHBondContact OD1-CB 3.46Å; D155-S157 PolarHBondContact OD1-N 3.22Å; D155-S157 PolarHBondContact OD1-OG 2.85Å; D155-S157 PolarHBondContact OD2-OG 3.19Å; D155-S157 VanDerWaalsContact OD2-OG 3.14Å
158R87.4Confident92.9Very high129 Ų12950.1 Ų50.149%0.48727%0.271SS..  trans-114.2113.7-179.1-59.8-175.3-176.2-159.70.9110.3W154 D155 T156 L163W154-R158 VanDerWaalsContact CZ3-O 3.26Å; W154-R158 WeakPolarHBondContact CZ3-O 3.31Å; D155-R158 HydrophobicContact CB-CB 4.41Å; D155-R158 HydrophobicContact CB-CG 4.13Å; D155-R158 PolarHBondContact O-N 3.36Å; D155-R158 VanDerWaalsContact O-O 3.09Å; T156-R158 VanDerWaalsContact C-N 3.28Å; R158-L163 VanDerWaalsContact CZ-CD2 3.44Å
159Q83.6Confident93.1Very high113 Ų11347.9 Ų47.953%0.52826%0.257SS..SBendtrans-89.2-27.9179.2-69.3179.313.300113.1L121 L123 W154L121-Q159 HydrophobicContact CD1-CG 3.75Å; L123-Q159 HydrophobicContact CD2-CG 4.31Å; W154-Q159 WeakPolarHBondContact CZ3-O 3.5Å
160D84.1Confident93.2Very high160 Ų16048.4 Ų48.486%0.85627%0.27SS*.SBendtrans-85.2-24.4-166.5-55.1-37.8000114.2
161A90.4Very high93.2Very high50 Ų5051.4 Ų51.441%0.41329%0.286SS..SBendtrans-161.7151.3-175.200000113.5
162P93.6Very high93Very high37 Ų3753 Ų5324%0.2429%0.293CS..  trans-63.2156.4170.424.9-30.8000112.1L152 I153 W154 A164L152-P162 HydrophobicContact CB-CB 4.39Å; I153-P162 CarbonylContact O-C 3.59Å; I153-P162 WeakPolarHBondContact O-CB 3.38Å; W154-P162 HydrophobicContact CD2-CB 4.43Å; W154-P162 HydrophobicContact CG-CB 4.37Å; W154-P162 HydrophobicContact CZ2-CB 4.3Å; W154-P162 HydrophobicContact CZ2-CG 4.44Å; P162-A164 VanDerWaalsContact C-N 3.34Å
163L93.9Very high92.9Very high24 Ų2453 Ų5313%0.12629%0.293CS..SBendtrans-66-39.1165.7-71.7174.4000111.6L142 I153 D155 R158 W376L142-L163 HydrophobicContact CD2-CD1 3.48Å; L142-L163 VanDerWaalsContact CD2-CD1 3.48Å; I153-L163 HydrophobicContact CG2-CD1 4.38Å; I153-L163 WeakPolarHBondContact O-CB 3.39Å; I153-L163 PolarHBondContact O-N 2.94Å; D155-L163 HydrophobicContact CB-CD1 3.69Å; D155-L163 HydrophobicContact CB-CD2 4.13Å; D155-L163 HydrophobicContact CB-CG 3.78Å; R158-L163 VanDerWaalsContact CZ-CD2 3.44Å; L163-W376 HydrophobicContact CB-CD2 4.23Å; L163-W376 HydrophobicContact CB-CE3 4.06Å; L163-W376 HydrophobicContact CB-CH2 3.72Å; L163-W376 HydrophobicContact CB-CZ2 3.86Å; L163-W376 HydrophobicContact CB-CZ3 3.81Å; L163-W376 HydrophobicContact CD1-CD2 3.9Å; L163-W376 HydrophobicContact CD1-CE3 3.58Å; L163-W376 HydrophobicContact CD1-CG 4.4Å; L163-W376 HydrophobicContact CD1-CZ3 4.03Å; L163-W376 HydrophobicContact CD2-CD2 4.33Å; L163-W376 HydrophobicContact CG-CD2 4.41Å; L163-W376 HydrophobicContact CG-CE3 4.36Å
164A94.8Very high92.7Very high9 Ų953.1 Ų53.17%0.07429%0.294CS..EExtended strand (participates in β ladder)trans-151.6145.5175.600000112L152 I153 P162 L166 L203 W376L152-A164 WeakPolarHBondContact CA-O 3.5Å; I153-A164 HydrophobicContact CB-CB 4.45Å; I153-A164 PolarHBondContact N-O 2.75Å; I153-A164 PolarHBondContact O-N 2.95Å; P162-A164 VanDerWaalsContact C-N 3.34Å; A164-L166 HydrophobicContact CB-CD2 4.48Å; A164-L203 HydrophobicContact CB-CD2 3.67Å; A164-W376 HydrophobicContact CB-CH2 3.56Å; A164-W376 HydrophobicContact CB-CZ2 4.2Å
165A94.9Very high92.7Very high41 Ų4153.5 Ų53.534%0.33930%0.297SS..EExtended strand (participates in β ladder)trans-105.7118.5161.900000108.2L152L152-A165 HydrophobicContact CD2-CB 3.55Å
166L96.9Very high92.8Very high4 Ų453.3 Ų53.32%0.02130%0.296CS..PPolyproline II helixtrans-79.9159178.7-53.4-176.2000110.2S150 P151 I153 A164 Q168 L185 F197 P199 L203S150-L166 PolarHBondContact OG-O 2.81Å; P151-L166 HydrophobicContact CB-CB 4.35Å; P151-L166 HydrophobicContact CB-CD1 4.08Å; P151-L166 HydrophobicContact CB-CG 4.48Å; P151-L166 HydrophobicContact CG-CB 4.25Å; P151-L166 HydrophobicContact CG-CD1 4.44Å; P151-L166 WeakPolarHBondContact O-CB 3.34Å; P151-L166 PolarHBondContact O-N 2.88Å; I153-L166 HydrophobicContact CD1-CD1 4.44Å; A164-L166 HydrophobicContact CB-CD2 4.48Å; L166-Q168 PolarHBondContact O-N 2.84Å; L166-L185 HydrophobicContact CD1-CD2 3.98Å; L166-F197 HydrophobicContact CB-CD1 3.97Å; L166-F197 HydrophobicContact CB-CE1 3.86Å; L166-F197 HydrophobicContact CB-CZ 4.33Å; L166-F197 HydrophobicContact CD1-CB 3.77Å; L166-F197 HydrophobicContact CD1-CD1 3.9Å; L166-F197 HydrophobicContact CD1-CD2 4.07Å; L166-F197 HydrophobicContact CD1-CE1 4.47Å; L166-F197 HydrophobicContact CD1-CG 3.67Å; L166-F197 HydrophobicContact CD2-CD1 4.47Å; L166-F197 HydrophobicContact CG-CD1 4.34Å; L166-P199 HydrophobicContact CD1-CG 4.24Å; L166-P199 HydrophobicContact CD2-CB 4.05Å; L166-P199 HydrophobicContact CD2-CG 4.33Å; L166-L203 HydrophobicContact CD2-CD2 4.24Å
167E96.6Very high93Very high82 Ų8252.3 Ų52.338%0.38329%0.29SS..PPolyproline II helixtrans-47.7131.6-177.5-172.6-177.1115.400112F197 L203 T204 P205E167-F197 HydrophobicContact CB-CE1 4.24Å; E167-L203 PolarHBondContact N-O 3.09Å; E167-T204 VanDerWaalsContact OE2-CB 3.25Å; E167-T204 WeakPolarHBondContact OE2-CB 3.34Å; E167-T204 WeakPolarHBondContact OE2-CG2 3.43Å; E167-P205 WeakPolarHBondContact OE2-CD 3.48Å
168Q94.9Very high93.4Very high130 Ų13049 Ų4961%0.60726%0.263SS*.PPolyproline II helixtrans-69.1134.6-178.2-167.2-179.720.400110.9K149 L166K149-Q168 HydrophobicContact CB-CG 3.55Å; K149-Q168 HydrophobicContact CD-CG 4.38Å; L166-Q168 PolarHBondContact O-N 2.84Å
169H95.1Very high93.8Very high3 Ų344.2 Ų44.21%0.01425%0.246CC..PPolyproline II helixtrans-74.5149.2173.1-61.960.3000109.5K149 D171 S187 S189 R195 F197K149-H169 WeakPolarHBondContact O-CB 3.49Å; K149-H169 PolarHBondContact O-N 2.84Å; K149-H169 PolarHBondContact O-ND1 2.97Å; H169-D171 VanDerWaalsContact CB-O 3.31Å; H169-D171 WeakPolarHBondContact CB-O 3.19Å; H169-D171 PolarHBondContact O-N 3.27Å; H169-S187 PolarHBondContact NE2-OG 3.38Å; H169-S189 VanDerWaalsContact CD2-CB 3.45Å; H169-S189 WeakPolarHBondContact CD2-CB 3.23Å; H169-R195 PolarHBondContact CD2-NH1 2.76Å; H169-F197 AromaticContact CE1-CZ 3.94Å
170S94.9Very high94.2Very high87 Ų8742.5 Ų42.561%0.60824%0.235SC*.SBendtrans-70.9-24.6179.353.60000112K149 D191K149-S170 PolarHBondContact NZ-O 2.85Å; S170-D191 WeakPolarHBondContact OG-CB 3.31Å; S170-D191 PolarHBondContact OG-OD2 3.33Å
171D94.1Very high94.6Very high72 Ų7236.3 Ų36.339%0.38520%0.202SC..SBendtrans-134.6-179.5178.7-148.9-26.3000111.7H169 L173 S189 K190 D191H169-D171 VanDerWaalsContact CB-O 3.31Å; H169-D171 WeakPolarHBondContact CB-O 3.19Å; H169-D171 PolarHBondContact O-N 3.27Å; D171-L173 PolarHBondContact O-N 3.44Å; D171-S189 PolarHBondContact O-OG 2.85Å; D171-K190 HydrophobicContact CB-CB 3.86Å; D171-D191 HydrophobicContact CB-CB 3.86Å
172Q92Very high94.8Very high35 Ų3534 Ų3416%0.16418%0.182CC..  trans-55.4127.9-173.8-171.4177.531.600112.6E131 T148 S189 K190E131-Q172 PolarHBondContact OE1-NE2 3.31Å; T148-Q172 HydrophobicContact CG2-CG 4.22Å; T148-Q172 CarbonylContact O-C 3.49Å; T148-Q172 VanDerWaalsContact O-CA 3.26Å; T148-Q172 WeakPolarHBondContact O-CA 2.95Å; Q172-S189 CarbonylContact O-C 3.52Å; Q172-S189 VanDerWaalsContact O-CA 3.26Å; Q172-S189 WeakPolarHBondContact O-CA 3.45Å; Q172-S189 WeakPolarHBondContact O-CB 3.18Å; Q172-S189 PolarHBondContact O-OG 2.89Å; Q172-K190 HydrophobicContact CB-CB 4.41Å; Q172-K190 HydrophobicContact CB-CD 4.05Å; Q172-K190 HydrophobicContact CB-CG 4.25Å; Q172-K190 PolarHBondContact O-N 3.3Å
173L93.4Very high94.8Very high0 Ų033.1 Ų33.10%018%0.177CC..EExtended strand (participates in β ladder)trans-70.1131.7170.4-177.162.6000109.6A146 T148 P151 D171 L176 S188A146-L173 HydrophobicContact CB-CD2 3.42Å; A146-L173 VanDerWaalsContact CB-CD2 3.42Å; A146-L173 HydrophobicContact CB-CG 4.3Å; T148-L173 PolarHBondContact O-N 3.16Å; P151-L173 HydrophobicContact CB-CD2 4.33Å; P151-L173 HydrophobicContact CG-CD2 3.98Å; D171-L173 PolarHBondContact O-N 3.44Å; L173-L176 HydrophobicContact CD1-CD2 4.14Å; L173-L176 HydrophobicContact CD2-CD1 4.43Å; L173-L176 HydrophobicContact CD2-CD2 4.13Å; L173-L176 HydrophobicContact CD2-CG 4.27Å; L173-S188 WeakPolarHBondContact CD1-O 3.24Å
174Q93.2Very high94.9Very high2 Ų233.5 Ų33.51%0.00918%0.179CC..EExtended strand (participates in β ladder)trans-115.7-24.1-170.8-66.7-179.5-40.400114.4S188 K190 D217 S218 R219Q174-S188 PolarHBondContact N-O 2.99Å; Q174-K190 HydrophobicContact CG-CG 4.05Å; Q174-D217 VanDerWaalsContact NE2-CA 3.31Å; Q174-D217 PolarHBondContact NE2-OD1 3.35Å; Q174-S218 WeakPolarHBondContact CB-O 3.5Å; Q174-S218 PolarHBondContact OE1-OG 3.19Å; Q174-R219 PolarHBondContact O-NH1 2.75Å
175S95.9Very high95.1Very high9 Ų933 Ų336%0.06318%0.175CC..EExtended strand (participates in β ladder)trans-162.2146.4-177.3-163.20000110.2S187 S188 I220S175-S187 VanDerWaalsContact O-CA 3.3Å; S175-S187 WeakPolarHBondContact O-CA 3.45Å; S175-S188 VanDerWaalsContact CB-OG 3.32Å; S175-S188 WeakPolarHBondContact CB-OG 3.4Å; S175-S188 PolarHBondContact N-O 3.01Å; S175-S188 PolarHBondContact O-N 2.98Å; S175-S188 VanDerWaalsContact O-N 3.13Å; S175-I220 PolarHBondContact OG-N 2.48Å; S175-I220 PolarHBondContact OG-O 2.8Å
176L97Very high95.2Very high6 Ų631.1 Ų31.13%0.03116%0.159CC..EExtended strand (participates in β ladder)trans-126.6149.6171.1-72.3-178.5000109.3L132 A144 A146 P151 L173 L185 A186L132-L176 HydrophobicContact CD1-CB 4.17Å; L132-L176 HydrophobicContact CD1-CD1 4.45Å; L132-L176 HydrophobicContact CD1-CG 3.91Å; A144-L176 HydrophobicContact CB-CD1 4.32Å; A146-L176 HydrophobicContact CB-CD1 3.8Å; A146-L176 HydrophobicContact CB-CG 4.45Å; P151-L176 HydrophobicContact CB-CD1 4.34Å; P151-L176 HydrophobicContact CB-CD2 4.09Å; P151-L176 HydrophobicContact CG-CD2 4.25Å; L173-L176 HydrophobicContact CD1-CD2 4.14Å; L173-L176 HydrophobicContact CD2-CD1 4.43Å; L173-L176 HydrophobicContact CD2-CD2 4.13Å; L173-L176 HydrophobicContact CD2-CG 4.27Å; L176-L185 HydrophobicContact CB-CD1 4.41Å; L176-L185 HydrophobicContact CD2-CD2 4.26Å; L176-L185 HydrophobicContact CD2-CG 4.37Å; L176-A186 CarbonylContact C-O 3.57Å; L176-A186 WeakPolarHBondContact CA-O 3.46Å
177S96.8Very high95.2Very high13 Ų1330.9 Ų30.99%0.09116%0.158CC..EExtended strand (participates in β ladder)trans-152.5123.7173.2-175.90000110.5A186 W222S177-A186 PolarHBondContact N-O 2.64Å; S177-A186 PolarHBondContact O-N 2.72Å; S177-W222 PolarHBondContact O-NE1 2.61Å; S177-W222 VanDerWaalsContact O-NE1 3.1Å; S177-W222 PolarHBondContact OG-N 2.79Å; S177-W222 VanDerWaalsContact OG-N 3.07Å
178W96.9Very high95.2Very high22 Ų2227 Ų278%0.08314%0.14CC..EExtended strand (participates in β ladder)trans-73.3139.7169.2-75.9110.3000110.2H136 P137 A144 I153 L185 P199 W222 W375H136-W178 AromaticContact CD2-CD2 3.92Å; H136-W178 AromaticContact CD2-CE2 3.86Å; H136-W178 AromaticContact CD2-CE3 3.86Å; H136-W178 AromaticContact CD2-CH2 3.76Å; H136-W178 AromaticContact CD2-CZ2 3.8Å; H136-W178 AromaticContact CD2-CZ3 3.78Å; P137-W178 HydrophobicContact CG-CB 3.95Å; A144-W178 HydrophobicContact CB-CZ2 3.81Å; A144-W178 VanDerWaalsContact CB-NE1 3.35Å; I153-W178 HydrophobicContact CD1-CH2 3.69Å; I153-W178 HydrophobicContact CD1-CZ2 3.73Å; W178-L185 HydrophobicContact CD2-CD1 3.77Å; W178-L185 HydrophobicContact CE3-CB 4.05Å; W178-L185 HydrophobicContact CE3-CD1 4.17Å; W178-L185 HydrophobicContact CG-CD1 4.03Å; W178-L185 HydrophobicContact CH2-CB 4.32Å; W178-L185 HydrophobicContact CZ2-CD1 4.35Å; W178-L185 HydrophobicContact CZ3-CB 3.95Å; W178-P199 HydrophobicContact CH2-CG 4.34Å; W178-W222 VanDerWaalsContact O-CD1 3.29Å; W178-W375 HydrophobicContact CH2-CH2 4.13Å; W178-W375 HydrophobicContact CH2-CZ2 4.42Å; W178-W375 HydrophobicContact CZ3-CH2 4.35Å; W178-W375 HydrophobicContact CZ3-CZ2 4.24Å
179K95.9Very high95.2Very high30 Ų3021 Ų2113%0.1311%0.112CC..  trans-63.7145.2163.3-171.6177.9176.8-147.50108.5P137 D181 G182 L184 W222 D225P137-K179 WeakPolarHBondContact CG-O 3.48Å; K179-D181 VanDerWaalsContact CD-OD1 3.31Å; K179-D181 WeakPolarHBondContact CD-OD1 3.36Å; K179-D181 VanDerWaalsContact CE-OD2 3.31Å; K179-D181 WeakPolarHBondContact CE-OD2 3.32Å; K179-D181 WeakPolarHBondContact CG-OD1 3.5Å; K179-D181 IonicContact NZ-OD1 2.63Å; K179-D181 IonicContact NZ-OD2 3.57Å; K179-D181 PolarHBondContact NZ-OD2 3.03Å; K179-D181 PolarHBondContact O-N 3.39Å; K179-D181 VanDerWaalsContact O-N 3.07Å; K179-G182 WeakPolarHBondContact O-CA 3.27Å; K179-G182 PolarHBondContact O-N 2.99Å; K179-L184 HydrophobicContact CB-CB 4.12Å; K179-L184 HydrophobicContact CD-CB 4.36Å; K179-L184 HydrophobicContact CD-CD1 4.19Å; K179-L184 HydrophobicContact CD-CG 4.44Å; K179-L184 PolarHBondContact N-O 3.01Å; K179-W222 HydrophobicContact CB-CD2 3.86Å; K179-W222 HydrophobicContact CB-CE3 4.38Å; K179-W222 HydrophobicContact CB-CG 4.1Å; K179-W222 HydrophobicContact CB-CZ2 4.22Å; K179-W222 HydrophobicContact CD-CE3 4.37Å; K179-W222 HydrophobicContact CD-CH2 4.31Å; K179-W222 HydrophobicContact CD-CZ3 4.19Å; K179-W222 HydrophobicContact CG-CD2 4.02Å; K179-W222 HydrophobicContact CG-CE3 4.05Å; K179-W222 HydrophobicContact CG-CG 4.47Å; K179-W222 HydrophobicContact CG-CZ3 4.37Å; K179-D225 WeakPolarHBondContact CE-O 3.36Å
180R92.8Very high95.1Very high76 Ų7624 Ų2429%0.28713%0.126SC..THydrogen-bonded Turntrans-51.5-36.5-176.6-171.7178.7-174.3175.110.2113.6G182 D272R180-G182 PolarHBondContact O-N 3.2Å; R180-D272 IonicContact CZ-OD1 3.53Å; R180-D272 IonicContact NH1-OD1 3.59Å; R180-D272 PolarHBondContact NH1-OD1 2.79Å; R180-D272 IonicContact NH2-OD1 3.85Å; R180-D272 PolarHBondContact NH2-OD1 2.9Å
181D92.7Very high95.1Very high31 Ų3121.2 Ų21.217%0.16610%0.103CC..THydrogen-bonded Turntrans-77.7-5.817964.713.2000114.5T138 K179 S183 Q382T138-D181 PolarHBondContact OG1-O 3.12Å; K179-D181 VanDerWaalsContact CD-OD1 3.31Å; K179-D181 WeakPolarHBondContact CD-OD1 3.36Å; K179-D181 VanDerWaalsContact CE-OD2 3.31Å; K179-D181 WeakPolarHBondContact CE-OD2 3.32Å; K179-D181 WeakPolarHBondContact CG-OD1 3.5Å; K179-D181 IonicContact NZ-OD1 2.63Å; K179-D181 IonicContact NZ-OD2 3.57Å; K179-D181 PolarHBondContact NZ-OD2 3.03Å; K179-D181 PolarHBondContact O-N 3.39Å; K179-D181 VanDerWaalsContact O-N 3.07Å; D181-S183 PolarHBondContact O-N 2.88Å; D181-S183 VanDerWaalsContact OD1-CB 3.29Å; D181-S183 WeakPolarHBondContact OD1-CB 3.21Å; D181-S183 PolarHBondContact OD1-N 2.73Å; D181-S183 PolarHBondContact OD1-OG 3.41Å; D181-S183 PolarHBondContact OD2-OG 3.09Å; D181-Q382 PolarHBondContact O-NE2 2.77Å
182G94.6Very high95.1Very high0 Ų020.6 Ų20.60%010%0.098CC..SBendtrans754-177.600000114.5H136 K179 R180 W375H136-G182 VanDerWaalsContact NE2-CA 3.3Å; H136-G182 WeakPolarHBondContact NE2-CA 3.14Å; H136-G182 PolarHBondContact NE2-O 3.05Å; K179-G182 WeakPolarHBondContact O-CA 3.27Å; K179-G182 PolarHBondContact O-N 2.99Å; R180-G182 PolarHBondContact O-N 3.2Å; G182-W375 VanDerWaalsContact O-CZ2 3.22Å; G182-W375 WeakPolarHBondContact O-CZ2 3.48Å; G182-W375 PolarHBondContact O-NE1 3.07Å
183S94Very high95.2Very high20 Ų2021.1 Ų21.114%0.1410%0.101CC..SBendtrans-76.5-33-173.962.90000113.6D181D181-S183 PolarHBondContact O-N 2.88Å; D181-S183 VanDerWaalsContact OD1-CB 3.29Å; D181-S183 WeakPolarHBondContact OD1-CB 3.21Å; D181-S183 PolarHBondContact OD1-N 2.73Å; D181-S183 PolarHBondContact OD1-OG 3.41Å; D181-S183 PolarHBondContact OD2-OG 3.09Å
184L96.3Very high95.3Very high31 Ų3121.1 Ų21.116%0.16210%0.101CC..  trans-128.4145.6-172-61.5176.2000111.5K179 V196 F197 D198 V206 W222K179-L184 HydrophobicContact CB-CB 4.12Å; K179-L184 HydrophobicContact CD-CB 4.36Å; K179-L184 HydrophobicContact CD-CD1 4.19Å; K179-L184 HydrophobicContact CD-CG 4.44Å; K179-L184 PolarHBondContact N-O 3.01Å; L184-V196 HydrophobicContact CB-CG1 4.12Å; L184-V196 HydrophobicContact CD1-CG1 3.99Å; L184-V196 HydrophobicContact CD2-CG1 4.27Å; L184-V196 HydrophobicContact CG-CG1 4.36Å; L184-F197 WeakPolarHBondContact CA-O 3.49Å; L184-F197 WeakPolarHBondContact CD2-O 3.31Å; L184-D198 HydrophobicContact CD2-CB 3.7Å; L184-V206 HydrophobicContact CD2-CG2 4.47Å; L184-W222 HydrophobicContact CB-CH2 4.44Å; L184-W222 HydrophobicContact CB-CZ2 3.85Å; L184-W222 HydrophobicContact CD1-CH2 3.94Å; L184-W222 HydrophobicContact CD1-CZ2 4.18Å
185L97.8Very high95.4Very high0 Ų022.1 Ų22.10%010%0.104CC..EExtended strand (participates in β ladder)trans-115.1124.9172.4-176.568000109.2A144 P151 I153 L166 L176 W178 F197A144-L185 HydrophobicContact CB-CD1 4.14Å; A144-L185 HydrophobicContact CB-CD2 4.16Å; P151-L185 HydrophobicContact CB-CD2 4.3Å; I153-L185 HydrophobicContact CD1-CD2 3.96Å; L166-L185 HydrophobicContact CD1-CD2 3.98Å; L176-L185 HydrophobicContact CB-CD1 4.41Å; L176-L185 HydrophobicContact CD2-CD2 4.26Å; L176-L185 HydrophobicContact CD2-CG 4.37Å; W178-L185 HydrophobicContact CD2-CD1 3.77Å; W178-L185 HydrophobicContact CE3-CB 4.05Å; W178-L185 HydrophobicContact CE3-CD1 4.17Å; W178-L185 HydrophobicContact CG-CD1 4.03Å; W178-L185 HydrophobicContact CH2-CB 4.32Å; W178-L185 HydrophobicContact CZ2-CD1 4.35Å; W178-L185 HydrophobicContact CZ3-CB 3.95Å; L185-F197 PolarHBondContact N-O 2.9Å; L185-F197 PolarHBondContact O-N 3.2Å
186A97.7Very high95.5Very high0 Ų021.8 Ų21.80%010%0.102CC..EExtended strand (participates in β ladder)trans-102.2151.7174.600000111.1L176 S177 R195 I220 W222 L228L176-A186 CarbonylContact C-O 3.57Å; L176-A186 WeakPolarHBondContact CA-O 3.46Å; S177-A186 PolarHBondContact N-O 2.64Å; S177-A186 PolarHBondContact O-N 2.72Å; A186-R195 CarbonylContact C-O 3.48Å; A186-R195 WeakPolarHBondContact CA-O 3.49Å; A186-I220 HydrophobicContact CB-CD1 3.91Å; A186-I220 HydrophobicContact CB-CG1 4.4Å; A186-W222 HydrophobicContact CB-CZ2 4.18Å; A186-W222 VanDerWaalsContact CB-NE1 3.33Å; A186-L228 HydrophobicContact CB-CD1 4.38Å; A186-L228 HydrophobicContact CB-CD2 3.48Å; A186-L228 VanDerWaalsContact CB-CD2 3.48Å
187S97.4Very high95.5Very high0 Ų021.5 Ų21.50%010%0.1CC..EExtended strand (participates in β ladder)trans-143.9150.9-17959.10000112.3H169 S175 L194 R195 F197H169-S187 PolarHBondContact NE2-OG 3.38Å; S175-S187 VanDerWaalsContact O-CA 3.3Å; S175-S187 WeakPolarHBondContact O-CA 3.45Å; S187-L194 WeakPolarHBondContact O-CA 3.24Å; S187-R195 PolarHBondContact N-O 3.28Å; S187-R195 PolarHBondContact O-N 3.09Å; S187-R195 WeakPolarHBondContact OG-CB 3.26Å; S187-R195 PolarHBondContact OG-O 3.15Å; S187-F197 WeakPolarHBondContact OG-CE2 3.46Å
188S95.9Very high95.5Very high0 Ų022.6 Ų22.60%011%0.105CC..EExtended strand (participates in β ladder)trans-125.5146.516764.30000110.9L173 Q174 S175 S218L173-S188 WeakPolarHBondContact CD1-O 3.24Å; Q174-S188 PolarHBondContact N-O 2.99Å; S175-S188 VanDerWaalsContact CB-OG 3.32Å; S175-S188 WeakPolarHBondContact CB-OG 3.4Å; S175-S188 PolarHBondContact N-O 3.01Å; S175-S188 PolarHBondContact O-N 2.98Å; S175-S188 VanDerWaalsContact O-N 3.13Å; S188-S218 PolarHBondContact OG-OG 3.29Å
189S94.5Very high95.4Very high3 Ų321.8 Ų21.82%0.02110%0.102CC..EExtended strand (participates in β ladder)trans-139.3158.7-178166.70000112.1H169 D171 Q172 D191 K192 M193H169-S189 VanDerWaalsContact CD2-CB 3.45Å; H169-S189 WeakPolarHBondContact CD2-CB 3.23Å; D171-S189 PolarHBondContact O-OG 2.85Å; Q172-S189 CarbonylContact O-C 3.52Å; Q172-S189 VanDerWaalsContact O-CA 3.26Å; Q172-S189 WeakPolarHBondContact O-CA 3.45Å; Q172-S189 WeakPolarHBondContact O-CB 3.18Å; Q172-S189 PolarHBondContact O-OG 2.89Å; S189-D191 VanDerWaalsContact CB-OD1 3.27Å; S189-D191 WeakPolarHBondContact CB-OD1 3.3Å; S189-D191 PolarHBondContact O-N 2.86Å; S189-D191 VanDerWaalsContact O-N 3.1Å; S189-D191 VanDerWaalsContact OG-CG 3.31Å; S189-D191 PolarHBondContact OG-N 2.85Å; S189-D191 PolarHBondContact OG-OD1 2.86Å; S189-K192 PolarHBondContact O-N 2.73Å; S189-M193 PolarHBondContact N-O 3.05Å
190K93.8Very high95.4Very high68 Ų6823.1 Ų23.130%0.29611%0.107SC..THydrogen-bonded Turntrans-57.9-16.6171.1-79.9-168175.6159.80113.8D171 Q172 Q174 K192 D217D171-K190 HydrophobicContact CB-CB 3.86Å; Q172-K190 HydrophobicContact CB-CB 4.41Å; Q172-K190 HydrophobicContact CB-CD 4.05Å; Q172-K190 HydrophobicContact CB-CG 4.25Å; Q172-K190 PolarHBondContact O-N 3.3Å; Q174-K190 HydrophobicContact CG-CG 4.05Å; K190-K192 PolarHBondContact O-N 2.95Å; K190-K192 VanDerWaalsContact O-N 3.11Å; K190-D217 WeakPolarHBondContact CE-OD1 3.34Å; K190-D217 IonicContact NZ-OD1 3.93Å
191D94.4Very high95.4Very high27 Ų2722.9 Ų22.914%0.14412%0.121CC..THydrogen-bonded Turntrans-70.61.817271.57.1000113.6S170 D171 S189 M193 R195S170-D191 WeakPolarHBondContact OG-CB 3.31Å; S170-D191 PolarHBondContact OG-OD2 3.33Å; D171-D191 HydrophobicContact CB-CB 3.86Å; S189-D191 VanDerWaalsContact CB-OD1 3.27Å; S189-D191 WeakPolarHBondContact CB-OD1 3.3Å; S189-D191 PolarHBondContact O-N 2.86Å; S189-D191 VanDerWaalsContact O-N 3.1Å; S189-D191 VanDerWaalsContact OG-CG 3.31Å; S189-D191 PolarHBondContact OG-N 2.85Å; S189-D191 PolarHBondContact OG-OD1 2.86Å; D191-M193 PolarHBondContact O-N 3.4Å; D191-M193 VanDerWaalsContact OD1-CB 3.28Å; D191-M193 WeakPolarHBondContact OD1-CB 3.47Å; D191-M193 PolarHBondContact OD1-N 2.95Å; D191-R195 IonicContact OD1-NH1 2.73Å; D191-R195 PolarHBondContact OD1-NH1 3Å; D191-R195 IonicContact OD2-CZ 3.62Å; D191-R195 IonicContact OD2-NH1 3.97Å; D191-R195 PolarHBondContact OD2-NH1 3.18Å; D191-R195 IonicContact OD2-NH2 2.63Å; D191-R195 PolarHBondContact OD2-NH2 3.35Å
192K93.6Very high95.5Very high60 Ų6025.5 Ų25.526%0.26113%0.132SC..SBendtrans69.118.9176-49.4174.7-179.2-164.50113.1S189 K190 S211 Q213 N215S189-K192 PolarHBondContact O-N 2.73Å; K190-K192 PolarHBondContact O-N 2.95Å; K190-K192 VanDerWaalsContact O-N 3.11Å; K192-S211 PolarHBondContact O-N 3.32Å; K192-Q213 WeakPolarHBondContact CE-O 3.44Å; K192-Q213 PolarHBondContact NZ-O 2.8Å; K192-N215 WeakPolarHBondContact CE-OD1 3.36Å; K192-N215 PolarHBondContact NZ-OD1 3.3Å
193M94.4Very high95.6Very high46 Ų4629.7 Ų29.723%0.22715%0.154CC..EExtended strand (participates in β ladder)trans-108.1143.9176-58.9-65.3-67.500110.1S189 D191 A209 K210S189-M193 PolarHBondContact N-O 3.05Å; D191-M193 PolarHBondContact O-N 3.4Å; D191-M193 VanDerWaalsContact OD1-CB 3.28Å; D191-M193 WeakPolarHBondContact OD1-CB 3.47Å; D191-M193 PolarHBondContact OD1-N 2.95Å; M193-A209 WeakPolarHBondContact CA-O 3.37Å; M193-A209 WeakPolarHBondContact CE-O 3.43Å; M193-K210 HydrophobicContact SD-CB 4.44Å; M193-K210 HydrophobicContact SD-CG 3.79Å
194L95.5Very high95.8Very high0 Ų031.6 Ų31.60%017%0.165CC..EExtended strand (participates in β ladder)trans-103.4141.2160.968.391.7000108.1S187 S208 A209 I220 T230 W244 L249S187-L194 WeakPolarHBondContact O-CA 3.24Å; L194-S208 VanDerWaalsContact O-CA 3.32Å; L194-S208 WeakPolarHBondContact O-CA 3.38Å; L194-A209 HydrophobicContact CD1-CB 4.12Å; L194-A209 HydrophobicContact CD2-CB 4.35Å; L194-A209 HydrophobicContact CG-CB 4.08Å; L194-A209 PolarHBondContact N-O 3.16Å; L194-A209 PolarHBondContact O-N 2.6Å; L194-I220 HydrophobicContact CB-CD1 4.1Å; L194-T230 HydrophobicContact CD2-CG2 4.29Å; L194-W244 HydrophobicContact CD2-CD2 3.62Å; L194-W244 VanDerWaalsContact CD2-CE2 3.45Å; L194-W244 HydrophobicContact CD2-CE3 3.85Å; L194-W244 HydrophobicContact CD2-CG 4.25Å; L194-W244 HydrophobicContact CD2-CH2 3.86Å; L194-W244 HydrophobicContact CD2-CZ2 3.6Å; L194-W244 HydrophobicContact CD2-CZ3 3.96Å; L194-L249 HydrophobicContact CD1-CD1 3.65Å; L194-L249 HydrophobicContact CD1-CD2 3.43Å; L194-L249 VanDerWaalsContact CD1-CD2 3.43Å; L194-L249 HydrophobicContact CD1-CG 3.59Å
195R96.6Very high95.8Very high23 Ų2331.2 Ų31.29%0.08716%0.164CC..EExtended strand (participates in β ladder)trans-134142-178.3-66.8171.9179.384.3-1.8110.4H169 A186 S187 D191 F197 P205H169-R195 PolarHBondContact CD2-NH1 2.76Å; A186-R195 CarbonylContact C-O 3.48Å; A186-R195 WeakPolarHBondContact CA-O 3.49Å; S187-R195 PolarHBondContact N-O 3.28Å; S187-R195 PolarHBondContact O-N 3.09Å; S187-R195 WeakPolarHBondContact OG-CB 3.26Å; S187-R195 PolarHBondContact OG-O 3.15Å; D191-R195 IonicContact OD1-NH1 2.73Å; D191-R195 PolarHBondContact OD1-NH1 3Å; D191-R195 IonicContact OD2-CZ 3.62Å; D191-R195 IonicContact OD2-NH1 3.97Å; D191-R195 PolarHBondContact OD2-NH1 3.18Å; D191-R195 IonicContact OD2-NH2 2.63Å; D191-R195 PolarHBondContact OD2-NH2 3.35Å; R195-F197 HydrophobicContact CB-CD2 4.41Å; R195-F197 HydrophobicContact CB-CE2 3.76Å; R195-F197 HydrophobicContact CB-CZ 4.13Å; R195-P205 HydrophobicContact CB-CB 4.07Å; R195-P205 HydrophobicContact CB-CG 4.11Å; R195-P205 HydrophobicContact CG-CB 4.2Å; R195-P205 HydrophobicContact CG-CG 3.92Å
196V97.3Very high95.7Very high1 Ų134 Ų341%0.00618%0.181CC..EExtended strand (participates in β ladder)trans-115.5128.8172.6-179.40000108L184 P205 V206 Q207 W222 L228 L249L184-V196 HydrophobicContact CB-CG1 4.12Å; L184-V196 HydrophobicContact CD1-CG1 3.99Å; L184-V196 HydrophobicContact CD2-CG1 4.27Å; L184-V196 HydrophobicContact CG-CG1 4.36Å; V196-P205 CarbonylContact O-C 3.58Å; V196-P205 WeakPolarHBondContact O-CA 3.41Å; V196-V206 HydrophobicContact CB-CG2 4.39Å; V196-V206 HydrophobicContact CG1-CG2 4.06Å; V196-V206 VanDerWaalsContact O-CG2 3.25Å; V196-V206 WeakPolarHBondContact O-CG2 3.2Å; V196-V206 PolarHBondContact O-N 3Å; V196-Q207 HydrophobicContact CB-CB 4.3Å; V196-Q207 PolarHBondContact N-O 2.96Å; V196-Q207 PolarHBondContact O-N 3.33Å; V196-W222 HydrophobicContact CG1-CH2 4.38Å; V196-W222 HydrophobicContact CG1-CZ2 4.04Å; V196-W222 HydrophobicContact CG2-CZ2 4.43Å; V196-L228 HydrophobicContact CG2-CD1 3.6Å; V196-L249 HydrophobicContact CG2-CD2 3.92Å
197F97.6Very high95.5Very high0 Ų037.1 Ų37.10%020%0.196CC..EExtended strand (participates in β ladder)trans-114.2141.4179.4-63-89.7000110.2P151 L166 E167 H169 L184 L185 S187 R195 P205P151-F197 HydrophobicContact CG-CE2 4.31Å; L166-F197 HydrophobicContact CB-CD1 3.97Å; L166-F197 HydrophobicContact CB-CE1 3.86Å; L166-F197 HydrophobicContact CB-CZ 4.33Å; L166-F197 HydrophobicContact CD1-CB 3.77Å; L166-F197 HydrophobicContact CD1-CD1 3.9Å; L166-F197 HydrophobicContact CD1-CD2 4.07Å; L166-F197 HydrophobicContact CD1-CE1 4.47Å; L166-F197 HydrophobicContact CD1-CG 3.67Å; L166-F197 HydrophobicContact CD2-CD1 4.47Å; L166-F197 HydrophobicContact CG-CD1 4.34Å; E167-F197 HydrophobicContact CB-CE1 4.24Å; H169-F197 AromaticContact CE1-CZ 3.94Å; L184-F197 WeakPolarHBondContact CA-O 3.49Å; L184-F197 WeakPolarHBondContact CD2-O 3.31Å; L185-F197 PolarHBondContact N-O 2.9Å; L185-F197 PolarHBondContact O-N 3.2Å; S187-F197 WeakPolarHBondContact OG-CE2 3.46Å; R195-F197 HydrophobicContact CB-CD2 4.41Å; R195-F197 HydrophobicContact CB-CE2 3.76Å; R195-F197 HydrophobicContact CB-CZ 4.13Å; F197-P205 HydrophobicContact CD1-CB 4.43Å; F197-P205 HydrophobicContact CD1-CG 4.26Å; F197-P205 HydrophobicContact CE1-CB 4.2Å; F197-P205 HydrophobicContact CE1-CG 3.57Å; F197-P205 HydrophobicContact CZ-CG 3.8Å
198D96.1Very high95.4Very high37 Ų3740.5 Ų40.520%0.19822%0.219CC..  trans-110.895.8157.8-178.4-21.5000106.9L184 R200 A201 Q202 V206L184-D198 HydrophobicContact CD2-CB 3.7Å; D198-R200 PolarHBondContact O-N 3.09Å; D198-R200 PolarHBondContact OD1-N 3.24Å; D198-R200 VanDerWaalsContact OD1-N 3.08Å; D198-A201 HydrophobicContact CB-CB 3.87Å; D198-A201 PolarHBondContact O-N 2.97Å; D198-A201 VanDerWaalsContact O-N 3.08Å; D198-A201 PolarHBondContact OD1-N 3.3Å; D198-Q202 PolarHBondContact O-N 3.42Å; D198-Q202 VanDerWaalsContact O-N 3.13Å; D198-V206 HydrophobicContact CB-CG1 3.9Å; D198-V206 HydrophobicContact CB-CG2 4.48Å
199P95.2Very high95.4Very high4 Ų440.9 Ų40.93%0.02622%0.222CC..THydrogen-bonded Turntrans-60.1-18-173.9-25.435.1000114.8I153 L166 W178 W375I153-P199 HydrophobicContact CD1-CB 4.44Å; I153-P199 HydrophobicContact CD1-CG 4.03Å; I153-P199 HydrophobicContact CG1-CB 3.8Å; I153-P199 HydrophobicContact CG1-CG 3.94Å; L166-P199 HydrophobicContact CD1-CG 4.24Å; L166-P199 HydrophobicContact CD2-CB 4.05Å; L166-P199 HydrophobicContact CD2-CG 4.33Å; W178-P199 HydrophobicContact CH2-CG 4.34Å; P199-W375 HydrophobicContact CB-CH2 4.38Å; P199-W375 HydrophobicContact CG-CH2 4.46Å
200R95.1Very high95.2Very high59 Ų5947.9 Ų47.922%0.22325%0.253CS..THydrogen-bonded Turntrans-94.2-22.9-179-61.1173.9-61.51661.8112.2D198 W375 G379 N380D198-R200 PolarHBondContact O-N 3.09Å; D198-R200 PolarHBondContact OD1-N 3.24Å; D198-R200 VanDerWaalsContact OD1-N 3.08Å; R200-W375 WeakPolarHBondContact CD-O 3.49Å; R200-W375 HydrophobicContact CG-CE3 4.3Å; R200-W375 HydrophobicContact CG-CH2 3.8Å; R200-W375 HydrophobicContact CG-CZ2 4.22Å; R200-W375 HydrophobicContact CG-CZ3 3.85Å; R200-W375 PolarHBondContact NH1-O 2.87Å; R200-G379 PolarHBondContact NH1-O 2.83Å; R200-N380 VanDerWaalsContact CZ-OD1 3.25Å; R200-N380 PolarHBondContact NH1-OD1 3.34Å; R200-N380 PolarHBondContact NH2-OD1 2.77Å
201A93.9Very high95Very high70 Ų7044.9 Ų44.958%0.57924%0.24SC*.THydrogen-bonded Turntrans-85.2-50.3176.200000112.1D198D198-A201 HydrophobicContact CB-CB 3.87Å; D198-A201 PolarHBondContact O-N 2.97Å; D198-A201 VanDerWaalsContact O-N 3.08Å; D198-A201 PolarHBondContact OD1-N 3.3Å
202Q94.8Very high94.7Very high86 Ų8644 Ų4440%0.40224%0.235SC..  trans-159.5155.8-179.555.8174.639.500111.5D198 T204 P205 V206D198-Q202 PolarHBondContact O-N 3.42Å; D198-Q202 VanDerWaalsContact O-N 3.13Å; Q202-T204 VanDerWaalsContact C-N 3.33Å; Q202-T204 WeakPolarHBondContact CG-O 3.12Å; Q202-T204 PolarHBondContact NE2-O 3.18Å; Q202-T204 VanDerWaalsContact NE2-O 3.08Å; Q202-T204 PolarHBondContact NE2-OG1 3.22Å; Q202-T204 VanDerWaalsContact NE2-OG1 3.12Å; Q202-P205 PolarHBondContact NE2-O 2.97Å; Q202-V206 HydrophobicContact CG-CG1 3.9Å
203L96.6Very high94.2Very high88 Ų8844.5 Ų44.546%0.46124%0.238SC..SBendtrans-80.3-16.2179.9-56.6-177.6000113.2A164 L166 E167A164-L203 HydrophobicContact CB-CD2 3.67Å; L166-L203 HydrophobicContact CD2-CD2 4.24Å; E167-L203 PolarHBondContact N-O 3.09Å
204T97.4Very high93.8Very high60 Ų6043.1 Ų43.137%0.36823%0.234SC..SBendtrans-89.9156.1176.861.20000111E167 Q202 V206E167-T204 VanDerWaalsContact OE2-CB 3.25Å; E167-T204 WeakPolarHBondContact OE2-CB 3.34Å; E167-T204 WeakPolarHBondContact OE2-CG2 3.43Å; Q202-T204 VanDerWaalsContact C-N 3.33Å; Q202-T204 WeakPolarHBondContact CG-O 3.12Å; Q202-T204 PolarHBondContact NE2-O 3.18Å; Q202-T204 VanDerWaalsContact NE2-O 3.08Å; Q202-T204 PolarHBondContact NE2-OG1 3.22Å; Q202-T204 VanDerWaalsContact NE2-OG1 3.12Å; T204-V206 PolarHBondContact O-N 2.95Å
205P96.7Very high93.2Very high24 Ų2449.3 Ų49.316%0.15627%0.266CS..  trans-57.7129.5179.6-21.932.5000111.3E167 R195 V196 F197 Q202 Q207E167-P205 WeakPolarHBondContact OE2-CD 3.48Å; R195-P205 HydrophobicContact CB-CB 4.07Å; R195-P205 HydrophobicContact CB-CG 4.11Å; R195-P205 HydrophobicContact CG-CB 4.2Å; R195-P205 HydrophobicContact CG-CG 3.92Å; V196-P205 CarbonylContact O-C 3.58Å; V196-P205 WeakPolarHBondContact O-CA 3.41Å; F197-P205 HydrophobicContact CD1-CB 4.43Å; F197-P205 HydrophobicContact CD1-CG 4.26Å; F197-P205 HydrophobicContact CE1-CB 4.2Å; F197-P205 HydrophobicContact CE1-CG 3.57Å; F197-P205 HydrophobicContact CZ-CG 3.8Å; Q202-P205 PolarHBondContact NE2-O 2.97Å; P205-Q207 VanDerWaalsContact C-N 3.26Å; P205-Q207 WeakPolarHBondContact CB-O 3.07Å
206V95.4Very high92.7Very high58 Ų5851.3 Ų51.335%0.35228%0.276SS..SBendtrans-72.8-26.3171.6-67.20000111.2L184 V196 D198 Q202 T204L184-V206 HydrophobicContact CD2-CG2 4.47Å; V196-V206 HydrophobicContact CB-CG2 4.39Å; V196-V206 HydrophobicContact CG1-CG2 4.06Å; V196-V206 VanDerWaalsContact O-CG2 3.25Å; V196-V206 WeakPolarHBondContact O-CG2 3.2Å; V196-V206 PolarHBondContact O-N 3Å; D198-V206 HydrophobicContact CB-CG1 3.9Å; D198-V206 HydrophobicContact CB-CG2 4.48Å; Q202-V206 HydrophobicContact CG-CG1 3.9Å; T204-V206 PolarHBondContact O-N 2.95Å
207Q94.6Very high92.3Very high66 Ų6653.5 Ų53.531%0.30829%0.288SS..EExtended strand (participates in β ladder)trans-144.5149.7170.5-57.8-174.23900110.4V196 P205 S246 L249V196-Q207 HydrophobicContact CB-CB 4.3Å; V196-Q207 PolarHBondContact N-O 2.96Å; V196-Q207 PolarHBondContact O-N 3.33Å; P205-Q207 VanDerWaalsContact C-N 3.26Å; P205-Q207 WeakPolarHBondContact CB-O 3.07Å; Q207-S246 PolarHBondContact NE2-O 3.02Å; Q207-S246 PolarHBondContact OE1-O 2.81Å; Q207-S246 VanDerWaalsContact OE1-O 3.09Å; Q207-L249 HydrophobicContact CB-CD2 3.55Å; Q207-L249 VanDerWaalsContact OE1-CB 3.23Å
208S94.9Very high92.1Very high70 Ų7054 Ų5449%0.4929%0.291SS..EExtended strand (participates in β ladder)trans-147.6151.8172.264.50000111L194L194-S208 VanDerWaalsContact O-CA 3.32Å; L194-S208 WeakPolarHBondContact O-CA 3.38Å
209A94.6Very high92.1Very high8 Ų853.2 Ų53.27%0.06629%0.285CS..EExtended strand (participates in β ladder)trans-151.3157.9177.300000111.8M193 L194 S211 W244 L249M193-A209 WeakPolarHBondContact CA-O 3.37Å; M193-A209 WeakPolarHBondContact CE-O 3.43Å; L194-A209 HydrophobicContact CD1-CB 4.12Å; L194-A209 HydrophobicContact CD2-CB 4.35Å; L194-A209 HydrophobicContact CG-CB 4.08Å; L194-A209 PolarHBondContact N-O 3.16Å; L194-A209 PolarHBondContact O-N 2.6Å; A209-S211 PolarHBondContact O-N 3.5Å; A209-W244 HydrophobicContact CB-CZ3 4.46Å; A209-L249 HydrophobicContact CB-CD2 4.43Å; A209-L249 HydrophobicContact CB-CG 4.01Å; A209-L249 WeakPolarHBondContact CB-O 3.27Å
210K91.8Very high92.1Very high151 Ų15153.1 Ų53.166%0.65728%0.284SS*.EExtended strand (participates in β ladder)trans-70.4121.1169.9-71.3-176.1179.9-178.60108.8M193 W244M193-K210 HydrophobicContact SD-CB 4.44Å; M193-K210 HydrophobicContact SD-CG 3.79Å; K210-W244 WeakPolarHBondContact O-CH2 3.45Å
211S89.1Confident92.1Very high4 Ų452.1 Ų52.13%0.02828%0.283CS..  trans-91.8-142.4-178.4-168.80000110.9K192 A209 Q213K192-S211 PolarHBondContact O-N 3.32Å; A209-S211 PolarHBondContact O-N 3.5Å; S211-Q213 PolarHBondContact O-NE2 3.37Å
212L87.8Confident92.3Very high10 Ų1049.4 Ų49.45%0.05226%0.258CS..  trans-63134.7171.3-60.2172.3000110.4T231 G232 E240 R242L212-T231 WeakPolarHBondContact CD1-O 3.34Å; L212-G232 VanDerWaalsContact CD1-CA 3.45Å; L212-G232 VanDerWaalsContact CD1-N 3.33Å; L212-E240 HydrophobicContact CD2-CB 4.14Å; L212-E240 HydrophobicContact CD2-CG 4.24Å; L212-E240 WeakPolarHBondContact CD2-OE2 3.4Å; L212-R242 HydrophobicContact CD2-CG 4.03Å
213Q83.3Confident92.2Very high69 Ų6945.3 Ų45.332%0.32224%0.239SC..  trans-961.7-170.1-62.8-57.9-6300114.1K192 S211 T235K192-Q213 WeakPolarHBondContact CE-O 3.44Å; K192-Q213 PolarHBondContact NZ-O 2.8Å; S211-Q213 PolarHBondContact O-NE2 3.37Å; Q213-T235 HydrophobicContact CB-CG2 4.01Å
214S85.6Confident91.6Very high18 Ų1845.2 Ų45.213%0.12623%0.233CC..SBendtrans-71.2160.1174.5-165.30000112.1K216 F233 D234S214-K216 VanDerWaalsContact C-N 3.29Å; S214-K216 PolarHBondContact OG-N 3.05Å; S214-F233 WeakPolarHBondContact CB-O 3.39Å; S214-D234 WeakPolarHBondContact CB-O 3.06Å; S214-D234 PolarHBondContact OG-O 3.45Å
215N82.5Confident90.8Very high129 Ų12946.8 Ų46.869%0.6924%0.238SC*.SBendtrans-90.94.5172.5-62.8-15.7000112.2K192K192-N215 WeakPolarHBondContact CE-OD1 3.36Å; K192-N215 PolarHBondContact NZ-OD1 3.3Å
216K87.3Confident90.3Very high66 Ų6647.8 Ų47.829%0.28724%0.243SC..SBendtrans-85170.2176.8-79-165.1167.8-167.40111.7S214 F233 S262S214-K216 VanDerWaalsContact C-N 3.29Å; S214-K216 PolarHBondContact OG-N 3.05Å; K216-F233 HydrophobicContact CB-CB 4.29Å; K216-F233 HydrophobicContact CB-CD2 3.4Å; K216-F233 VanDerWaalsContact CB-CD2 3.4Å; K216-F233 HydrophobicContact CB-CE2 3.94Å; K216-F233 HydrophobicContact CB-CG 4.01Å; K216-F233 HydrophobicContact CD-CB 4.35Å; K216-F233 HydrophobicContact CD-CD1 3.82Å; K216-F233 HydrophobicContact CD-CD2 3.49Å; K216-F233 VanDerWaalsContact CD-CD2 3.49Å; K216-F233 HydrophobicContact CD-CE1 3.88Å; K216-F233 HydrophobicContact CD-CE2 3.59Å; K216-F233 HydrophobicContact CD-CG 3.61Å; K216-F233 HydrophobicContact CD-CZ 3.77Å; K216-F233 HydrophobicContact CG-CD2 4.11Å; K216-F233 HydrophobicContact CG-CE2 4.44Å; K216-F233 HydrophobicContact CG-CG 4.4Å; K216-S262 PolarHBondContact NZ-O 2.71Å
217D88.9Confident90.2Very high47 Ų4745.9 Ų45.925%0.25123%0.23SC..  trans-65.8150.2178.8-64.8-24.6000113.5Q34 Q174 K190 L264Q34-D217 VanDerWaalsContact NE2-CG 3.28Å; Q34-D217 PolarHBondContact NE2-OD1 2.88Å; Q34-D217 PolarHBondContact NE2-OD2 3.01Å; Q174-D217 VanDerWaalsContact NE2-CA 3.31Å; Q174-D217 PolarHBondContact NE2-OD1 3.35Å; K190-D217 WeakPolarHBondContact CE-OD1 3.34Å; K190-D217 IonicContact NZ-OD1 3.93Å; D217-L264 HydrophobicContact CB-CD1 4.15Å; D217-L264 HydrophobicContact CB-CD2 4.03Å; D217-L264 VanDerWaalsContact O-CD1 3.25Å; D217-L264 WeakPolarHBondContact O-CD1 3.42Å
218S92.9Very high90.3Very high9 Ų942.8 Ų42.86%0.06322%0.215CC..  trans-137.1151.6179.772.90000111.2Q174 S188 T231Q174-S218 WeakPolarHBondContact CB-O 3.5Å; Q174-S218 PolarHBondContact OE1-OG 3.19Å; S188-S218 PolarHBondContact OG-OG 3.29Å; S218-T231 CarbonylContact C-O 3.53Å; S218-T231 WeakPolarHBondContact CA-O 3.33Å; S218-T231 WeakPolarHBondContact CB-O 3.36Å
219R95.1Very high90.3Very high21 Ų2139.4 Ų39.48%0.07919%0.192CC..EExtended strand (participates in β ladder)trans-117.1152.3171.5-66.2-71.4-173.8-98.3-9.3110.6Q34 G35 Q174 T230 T231 L264 P267Q34-R219 VanDerWaalsContact C-NH2 3.29Å; Q34-R219 PolarHBondContact O-NE 2.82Å; Q34-R219 PolarHBondContact O-NH1 2.95Å; Q34-R219 PolarHBondContact O-NH2 3.33Å; G35-R219 PolarHBondContact O-NH2 2.86Å; Q174-R219 PolarHBondContact O-NH1 2.75Å; R219-T230 CarbonylContact O-C 3.58Å; R219-T230 WeakPolarHBondContact O-CA 3.31Å; R219-T231 PolarHBondContact N-O 2.9Å; R219-T231 PolarHBondContact O-N 2.81Å; R219-L264 HydrophobicContact CG-CD1 4.49Å; R219-L264 HydrophobicContact CG-CD2 4.09Å; R219-L264 HydrophobicContact CG-CG 4.38Å; R219-L264 VanDerWaalsContact NH2-CD2 3.32Å; R219-P267 HydrophobicContact CB-CG 4.01Å
220I96.3Very high90.4Very high3 Ų339 Ų392%0.01519%0.189CC..EExtended strand (participates in β ladder)trans-127.5142.2172.5-162.4165.1000110.1S175 A186 L194 L228 L229 T230S175-I220 PolarHBondContact OG-N 2.48Å; S175-I220 PolarHBondContact OG-O 2.8Å; A186-I220 HydrophobicContact CB-CD1 3.91Å; A186-I220 HydrophobicContact CB-CG1 4.4Å; L194-I220 HydrophobicContact CB-CD1 4.1Å; I220-L228 HydrophobicContact CD1-CD2 4.17Å; I220-L228 HydrophobicContact CG1-CD2 4.11Å; I220-L229 CarbonylContact C-O 3.48Å; I220-L229 VanDerWaalsContact CA-O 3.31Å; I220-L229 WeakPolarHBondContact CA-O 3.36Å; I220-T230 HydrophobicContact CB-CG2 4.47Å; I220-T230 HydrophobicContact CD1-CG2 4.15Å; I220-T230 HydrophobicContact CG1-CG2 4Å
221L95.8Very high90.6Very high38 Ų3831.9 Ų31.920%0.19916%0.157CC..EExtended strand (participates in β ladder)trans-146.6138.9179.1-17177.5000109.6L229 P267 F269L221-L229 PolarHBondContact N-O 3.49Å; L221-L229 PolarHBondContact O-N 2.82Å; L221-P267 HydrophobicContact CB-CG 4.32Å; L221-P267 HydrophobicContact CD2-CB 4.23Å; L221-F269 HydrophobicContact CD2-CB 3.32Å; L221-F269 HydrophobicContact CG-CB 4.44Å
222W96.1Very high90.8Very high13 Ų1331.7 Ų31.75%0.04916%0.156CC..EExtended strand (participates in β ladder)trans-72.3134.1163.8-74.493.4000110.5S177 W178 K179 L184 A186 V196 L228S177-W222 PolarHBondContact O-NE1 2.61Å; S177-W222 VanDerWaalsContact O-NE1 3.1Å; S177-W222 PolarHBondContact OG-N 2.79Å; S177-W222 VanDerWaalsContact OG-N 3.07Å; W178-W222 VanDerWaalsContact O-CD1 3.29Å; K179-W222 HydrophobicContact CB-CD2 3.86Å; K179-W222 HydrophobicContact CB-CE3 4.38Å; K179-W222 HydrophobicContact CB-CG 4.1Å; K179-W222 HydrophobicContact CB-CZ2 4.22Å; K179-W222 HydrophobicContact CD-CE3 4.37Å; K179-W222 HydrophobicContact CD-CH2 4.31Å; K179-W222 HydrophobicContact CD-CZ3 4.19Å; K179-W222 HydrophobicContact CG-CD2 4.02Å; K179-W222 HydrophobicContact CG-CE3 4.05Å; K179-W222 HydrophobicContact CG-CG 4.47Å; K179-W222 HydrophobicContact CG-CZ3 4.37Å; L184-W222 HydrophobicContact CB-CH2 4.44Å; L184-W222 HydrophobicContact CB-CZ2 3.85Å; L184-W222 HydrophobicContact CD1-CH2 3.94Å; L184-W222 HydrophobicContact CD1-CZ2 4.18Å; A186-W222 HydrophobicContact CB-CZ2 4.18Å; A186-W222 VanDerWaalsContact CB-NE1 3.33Å; V196-W222 HydrophobicContact CG1-CH2 4.38Å; V196-W222 HydrophobicContact CG1-CZ2 4.04Å; V196-W222 HydrophobicContact CG2-CZ2 4.43Å; W222-L228 HydrophobicContact CD2-CD2 3.48Å; W222-L228 VanDerWaalsContact CD2-CD2 3.48Å; W222-L228 HydrophobicContact CD2-CG 4.07Å; W222-L228 HydrophobicContact CE3-CD2 3.88Å; W222-L228 HydrophobicContact CE3-CG 3.95Å; W222-L228 HydrophobicContact CG-CD2 3.81Å; W222-L228 HydrophobicContact CH2-CD1 4.13Å; W222-L228 HydrophobicContact CH2-CD2 4.34Å; W222-L228 HydrophobicContact CH2-CG 4.13Å; W222-L228 HydrophobicContact CZ2-CD1 4.23Å; W222-L228 HydrophobicContact CZ2-CD2 3.99Å; W222-L228 HydrophobicContact CZ2-CG 4.25Å; W222-L228 HydrophobicContact CZ3-CD1 4.43Å; W222-L228 HydrophobicContact CZ3-CD2 4.3Å; W222-L228 HydrophobicContact CZ3-CG 3.98Å
223A92.8Very high90.9Very high0 Ų031.4 Ų31.40%016%0.155CC..EExtended strand (participates in β ladder)trans-130.8119.5176.300000109.2F227 F269A223-F227 PolarHBondContact N-O 2.87Å; A223-F227 CarbonylContact O-C 3.56Å; A223-F227 WeakPolarHBondContact O-CA 3.41Å; A223-F227 VanDerWaalsContact O-CB 3.23Å; A223-F227 WeakPolarHBondContact O-CB 3.45Å; A223-F227 PolarHBondContact O-N 2.89Å; A223-F227 VanDerWaalsContact O-O 3.11Å; A223-F269 HydrophobicContact CB-CD1 3.88Å; A223-F269 HydrophobicContact CB-CD2 4.1Å; A223-F269 HydrophobicContact CB-CE1 3.93Å; A223-F269 HydrophobicContact CB-CE2 4.16Å; A223-F269 HydrophobicContact CB-CG 3.95Å; A223-F269 HydrophobicContact CB-CZ 4.07Å
224R85.3Confident90.9Very high86 Ų8629.5 Ų29.533%0.32515%0.147SC..THydrogen-bonded Turntrans59.1-178.1-168.7-50.8-180166-96.7-1110.6D226 F227 F269 D271 V291R224-D226 PolarHBondContact O-N 2.93Å; R224-F227 HydrophobicContact CB-CD2 4.4Å; R224-F269 HydrophobicContact CG-CE1 4.18Å; R224-F269 HydrophobicContact CG-CZ 3.74Å; R224-D271 WeakPolarHBondContact CA-OD1 3.25Å; R224-D271 PolarHBondContact N-OD1 3.06Å; R224-V291 PolarHBondContact NE-O 2.98Å; R224-V291 PolarHBondContact NH2-O 2.81Å
225D81.1Confident90.7Very high92 Ų9233.7 Ų33.749%0.49217%0.171SC..THydrogen-bonded Turntrans-70.7-15.1-174.9-68.1-30.3000114.4K179K179-D225 WeakPolarHBondContact CE-O 3.36Å
226D84.8Confident90.5Very high46 Ų4634.7 Ų34.725%0.24617%0.174CC..THydrogen-bonded Turntrans-136.61.2-168.4-59.3-78.9000115.2R224 S246 R247R224-D226 PolarHBondContact O-N 2.93Å; D226-S246 WeakPolarHBondContact O-CB 3.37Å; D226-S246 PolarHBondContact O-N 3.12Å; D226-S246 PolarHBondContact O-OG 3.29Å; D226-S246 VanDerWaalsContact O-OG 3.05Å; D226-R247 VanDerWaalsContact CG-CZ 3.45Å; D226-R247 VanDerWaalsContact CG-NE 3.29Å; D226-R247 IonicContact OD1-CZ 2.7Å; D226-R247 VanDerWaalsContact OD1-CZ 3.27Å; D226-R247 IonicContact OD1-NE 3.68Å; D226-R247 PolarHBondContact OD1-NE 3.18Å; D226-R247 IonicContact OD1-NH2 3.32Å; D226-R247 PolarHBondContact OD1-NH2 3.29Å; D226-R247 IonicContact OD2-CZ 3.04Å; D226-R247 IonicContact OD2-NE 3.59Å; D226-R247 IonicContact OD2-NH2 3.79Å; D226-R247 PolarHBondContact OD2-NH2 2.83Å
227F93.8Very high90.1Very high18 Ų1840 Ų408%0.07919%0.192CC..EExtended strand (participates in β ladder)trans-112.2145.1177.4-57.6-79.1000112.5A223 R224 L243 W244 D245 V253 A293 F297A223-F227 PolarHBondContact N-O 2.87Å; A223-F227 CarbonylContact O-C 3.56Å; A223-F227 WeakPolarHBondContact O-CA 3.41Å; A223-F227 VanDerWaalsContact O-CB 3.23Å; A223-F227 WeakPolarHBondContact O-CB 3.45Å; A223-F227 PolarHBondContact O-N 2.89Å; A223-F227 VanDerWaalsContact O-O 3.11Å; R224-F227 HydrophobicContact CB-CD2 4.4Å; F227-L243 HydrophobicContact CB-CD1 3.76Å; F227-L243 HydrophobicContact CB-CG 4.09Å; F227-L243 HydrophobicContact CD1-CD2 3.97Å; F227-L243 HydrophobicContact CD1-CG 3.99Å; F227-L243 HydrophobicContact CE1-CD2 4.38Å; F227-L243 HydrophobicContact CG-CD1 4.3Å; F227-L243 HydrophobicContact CG-CD2 4.17Å; F227-L243 HydrophobicContact CG-CG 4.2Å; F227-W244 CarbonylContact C-O 3.56Å; F227-W244 VanDerWaalsContact CA-O 3.23Å; F227-W244 WeakPolarHBondContact CA-O 3.25Å; F227-W244 WeakPolarHBondContact CD1-O 3.47Å; F227-D245 HydrophobicContact CD1-CB 4.42Å; F227-D245 HydrophobicContact CE1-CB 4.26Å; F227-V253 HydrophobicContact CD1-CG2 4.29Å; F227-V253 HydrophobicContact CE1-CG2 4.14Å; F227-A293 HydrophobicContact CE2-CB 4.1Å; F227-A293 HydrophobicContact CZ-CB 4.47Å; F227-F297 HydrophobicContact CE1-CE1 4.44Å; F227-F297 HydrophobicContact CZ-CE1 4.42Å
228L95.7Very high89.8Confident0 Ų039.2 Ų39.20%019%0.189CC..EExtended strand (participates in β ladder)trans-108.3141.4164.1-77.6163.4000108.5A186 V196 I220 W222 L243 W244 L249A186-L228 HydrophobicContact CB-CD1 4.38Å; A186-L228 HydrophobicContact CB-CD2 3.48Å; A186-L228 VanDerWaalsContact CB-CD2 3.48Å; V196-L228 HydrophobicContact CG2-CD1 3.6Å; I220-L228 HydrophobicContact CD1-CD2 4.17Å; I220-L228 HydrophobicContact CG1-CD2 4.11Å; W222-L228 HydrophobicContact CD2-CD2 3.48Å; W222-L228 VanDerWaalsContact CD2-CD2 3.48Å; W222-L228 HydrophobicContact CD2-CG 4.07Å; W222-L228 HydrophobicContact CE3-CD2 3.88Å; W222-L228 HydrophobicContact CE3-CG 3.95Å; W222-L228 HydrophobicContact CG-CD2 3.81Å; W222-L228 HydrophobicContact CH2-CD1 4.13Å; W222-L228 HydrophobicContact CH2-CD2 4.34Å; W222-L228 HydrophobicContact CH2-CG 4.13Å; W222-L228 HydrophobicContact CZ2-CD1 4.23Å; W222-L228 HydrophobicContact CZ2-CD2 3.99Å; W222-L228 HydrophobicContact CZ2-CG 4.25Å; W222-L228 HydrophobicContact CZ3-CD1 4.43Å; W222-L228 HydrophobicContact CZ3-CD2 4.3Å; W222-L228 HydrophobicContact CZ3-CG 3.98Å; L228-L243 CarbonylContact O-C 3.56Å; L228-L243 WeakPolarHBondContact O-CA 3.41Å; L228-W244 HydrophobicContact CB-CB 4.15Å; L228-W244 PolarHBondContact N-O 2.93Å; L228-W244 PolarHBondContact O-N 2.9Å; L228-L249 HydrophobicContact CD1-CD1 3.9Å
229L96.4Very high89.6Confident0 Ų039.1 Ų39.10%019%0.187CC..EExtended strand (participates in β ladder)trans-118128.3175.7-174.3137.3000108.7I220 L221 T231 V241 R242 L243 P267 L276I220-L229 CarbonylContact C-O 3.48Å; I220-L229 VanDerWaalsContact CA-O 3.31Å; I220-L229 WeakPolarHBondContact CA-O 3.36Å; L221-L229 PolarHBondContact N-O 3.49Å; L221-L229 PolarHBondContact O-N 2.82Å; L229-T231 HydrophobicContact CD2-CG2 3.53Å; L229-V241 HydrophobicContact CD1-CG1 3.86Å; L229-V241 HydrophobicContact CD2-CG1 4.1Å; L229-V241 HydrophobicContact CG-CG1 3.92Å; L229-R242 WeakPolarHBondContact CA-O 3.28Å; L229-L243 HydrophobicContact CB-CD1 4.27Å; L229-L243 HydrophobicContact CD1-CD1 4.23Å; L229-P267 HydrophobicContact CD2-CB 3.74Å; L229-P267 HydrophobicContact CD2-CG 4.25Å; L229-L276 HydrophobicContact CD1-CD1 4.14Å; L229-L276 HydrophobicContact CD1-CD2 3.41Å; L229-L276 VanDerWaalsContact CD1-CD2 3.41Å; L229-L276 HydrophobicContact CD1-CG 4.41Å; L229-L276 HydrophobicContact CD2-CD1 4.39Å
230T96.8Very high89.4Confident0 Ų038.8 Ų38.80%019%0.186CC..EExtended strand (participates in β ladder)trans-116.6131.8172.758.80000109.7L194 R219 I220 V241 R242 W244L194-T230 HydrophobicContact CD2-CG2 4.29Å; R219-T230 CarbonylContact O-C 3.58Å; R219-T230 WeakPolarHBondContact O-CA 3.31Å; I220-T230 HydrophobicContact CB-CG2 4.47Å; I220-T230 HydrophobicContact CD1-CG2 4.15Å; I220-T230 HydrophobicContact CG1-CG2 4Å; T230-V241 CarbonylContact O-C 3.53Å; T230-V241 WeakPolarHBondContact O-CA 3.25Å; T230-R242 PolarHBondContact N-O 3.11Å; T230-R242 PolarHBondContact O-N 2.89Å; T230-W244 PolarHBondContact OG1-NE1 2.81Å
231T95.6Very high89.3Confident0 Ų038.6 Ų38.60%019%0.186CC..EExtended strand (participates in β ladder)trans-116.5148.7171.7670000110.3L212 S218 R219 L229 E240 V241 L265 P267 L278L212-T231 WeakPolarHBondContact CD1-O 3.34Å; S218-T231 CarbonylContact C-O 3.53Å; S218-T231 WeakPolarHBondContact CA-O 3.33Å; S218-T231 WeakPolarHBondContact CB-O 3.36Å; R219-T231 PolarHBondContact N-O 2.9Å; R219-T231 PolarHBondContact O-N 2.81Å; L229-T231 HydrophobicContact CD2-CG2 3.53Å; T231-E240 WeakPolarHBondContact CA-O 3.32Å; T231-V241 HydrophobicContact CG2-CG1 4.2Å; T231-V241 HydrophobicContact CG2-CG2 4.13Å; T231-L265 HydrophobicContact CG2-CB 4.28Å; T231-L265 PolarHBondContact OG1-O 3.25Å; T231-L265 VanDerWaalsContact OG1-O 3.07Å; T231-P267 HydrophobicContact CG2-CB 3.96Å; T231-P267 HydrophobicContact CG2-CG 4.03Å; T231-L278 HydrophobicContact CG2-CD2 3.96Å
232G92.8Very high89.2Confident0 Ų039.3 Ų39.30%019%0.186CC..EExtended strand (participates in β ladder)trans166.1-132.4178.700000109.9L212 R239 E240L212-G232 VanDerWaalsContact CD1-CA 3.45Å; L212-G232 VanDerWaalsContact CD1-N 3.33Å; G232-R239 CarbonylContact O-C 3.46Å; G232-R239 VanDerWaalsContact O-CA 3.26Å; G232-R239 WeakPolarHBondContact O-CA 3.48Å; G232-E240 PolarHBondContact N-O 3.21Å; G232-E240 PolarHBondContact O-N 2.84Å
233F89.8Confident89.1Confident5 Ų538.7 Ų38.72%0.02218%0.183CC..EExtended strand (participates in β ladder)trans-133.7151.2-174-60.4-97.2000112.3S214 K216 T238 R239 S261 S262 G263S214-F233 WeakPolarHBondContact CB-O 3.39Å; K216-F233 HydrophobicContact CB-CB 4.29Å; K216-F233 HydrophobicContact CB-CD2 3.4Å; K216-F233 VanDerWaalsContact CB-CD2 3.4Å; K216-F233 HydrophobicContact CB-CE2 3.94Å; K216-F233 HydrophobicContact CB-CG 4.01Å; K216-F233 HydrophobicContact CD-CB 4.35Å; K216-F233 HydrophobicContact CD-CD1 3.82Å; K216-F233 HydrophobicContact CD-CD2 3.49Å; K216-F233 VanDerWaalsContact CD-CD2 3.49Å; K216-F233 HydrophobicContact CD-CE1 3.88Å; K216-F233 HydrophobicContact CD-CE2 3.59Å; K216-F233 HydrophobicContact CD-CG 3.61Å; K216-F233 HydrophobicContact CD-CZ 3.77Å; K216-F233 HydrophobicContact CG-CD2 4.11Å; K216-F233 HydrophobicContact CG-CE2 4.44Å; K216-F233 HydrophobicContact CG-CG 4.4Å; F233-T238 CarbonylContact C-O 3.57Å; F233-T238 VanDerWaalsContact CA-O 3.23Å; F233-T238 WeakPolarHBondContact CA-O 3.26Å; F233-R239 HydrophobicContact CD1-CG 3.91Å; F233-R239 HydrophobicContact CE1-CG 3.49Å; F233-R239 VanDerWaalsContact CE1-CG 3.49Å; F233-R239 HydrophobicContact CZ-CG 4.05Å; F233-S261 WeakPolarHBondContact CE1-O 3.34Å; F233-S262 WeakPolarHBondContact CZ-O 3.5Å; F233-G263 VanDerWaalsContact CZ-O 3.27Å; F233-G263 WeakPolarHBondContact CZ-O 3.46Å
234D84.2Confident89.2Confident29 Ų2938.9 Ų38.916%0.15518%0.184CC..  trans-80.1-179.816774.97.8000111.4S214 M236 R237 T238S214-D234 WeakPolarHBondContact CB-O 3.06Å; S214-D234 PolarHBondContact OG-O 3.45Å; D234-M236 PolarHBondContact O-N 2.86Å; D234-M236 WeakPolarHBondContact OD1-CA 3.43Å; D234-M236 WeakPolarHBondContact OD1-CB 3.39Å; D234-M236 PolarHBondContact OD1-N 2.96Å; D234-R237 PolarHBondContact O-N 3.49Å; D234-R237 PolarHBondContact OD1-N 2.83Å; D234-T238 PolarHBondContact N-O 2.98Å; D234-T238 WeakPolarHBondContact OD1-CB 3.44Å; D234-T238 PolarHBondContact OD1-N 2.78Å; D234-T238 PolarHBondContact OD1-OG1 2.82Å; D234-T238 WeakPolarHBondContact OD2-CB 3.46Å; D234-T238 PolarHBondContact OD2-OG1 2.76Å
235T81Confident89.5Confident105 Ų10536.6 Ų36.664%0.64418%0.178SC*.THydrogen-bonded Turntrans-68-19.3177.249.90000113.5Q213 R237Q213-T235 HydrophobicContact CB-CG2 4.01Å; T235-R237 VanDerWaalsContact C-N 3.35Å
236M78.3Confident89.9Confident150 Ų15032.9 Ų32.974%0.73916%0.159SC*.THydrogen-bonded Turntrans-91.94.6177.2-59.4-58.6-67.600112.8D234 T238D234-M236 PolarHBondContact O-N 2.86Å; D234-M236 WeakPolarHBondContact OD1-CA 3.43Å; D234-M236 WeakPolarHBondContact OD1-CB 3.39Å; D234-M236 PolarHBondContact OD1-N 2.96Å; M236-T238 PolarHBondContact O-N 2.76Å
237R78.5Confident90Very high179 Ų17939 Ų3968%0.67518%0.179SC*.SBendtrans65.918.4-176.5-51.3178.4173.3-170.1-2114.3D234 T235D234-R237 PolarHBondContact O-N 3.49Å; D234-R237 PolarHBondContact OD1-N 2.83Å; T235-R237 VanDerWaalsContact C-N 3.35Å
238T82.6Confident89.7Confident30 Ų3044.9 Ų44.918%0.18420%0.204CC..  trans-73.4141.6164.5-37.50000108.1F233 D234 M236 G259F233-T238 CarbonylContact C-O 3.57Å; F233-T238 VanDerWaalsContact CA-O 3.23Å; F233-T238 WeakPolarHBondContact CA-O 3.26Å; D234-T238 PolarHBondContact N-O 2.98Å; D234-T238 WeakPolarHBondContact OD1-CB 3.44Å; D234-T238 PolarHBondContact OD1-N 2.78Å; D234-T238 PolarHBondContact OD1-OG1 2.82Å; D234-T238 WeakPolarHBondContact OD2-CB 3.46Å; D234-T238 PolarHBondContact OD2-OG1 2.76Å; M236-T238 PolarHBondContact O-N 2.76Å; T238-G259 WeakPolarHBondContact CA-O 3.43Å; T238-G259 WeakPolarHBondContact CG2-O 3.43Å
239R89Confident89.3Confident7 Ų745.2 Ų45.23%0.02621%0.206CC..EExtended strand (participates in β ladder)trans-70.1143.3172.3-64.6169167.5172.72.2109.7G232 F233 S257 L258 G259 S261 G263 L265 D283G232-R239 CarbonylContact O-C 3.46Å; G232-R239 VanDerWaalsContact O-CA 3.26Å; G232-R239 WeakPolarHBondContact O-CA 3.48Å; F233-R239 HydrophobicContact CD1-CG 3.91Å; F233-R239 HydrophobicContact CE1-CG 3.49Å; F233-R239 VanDerWaalsContact CE1-CG 3.49Å; F233-R239 HydrophobicContact CZ-CG 4.05Å; R239-S257 CarbonylContact O-C 3.52Å; R239-S257 WeakPolarHBondContact O-CA 3.39Å; R239-L258 HydrophobicContact CB-CB 4.21Å; R239-L258 WeakPolarHBondContact CB-O 3.48Å; R239-L258 PolarHBondContact O-N 3.28Å; R239-G259 PolarHBondContact N-O 2.84Å; R239-S261 VanDerWaalsContact CZ-CB 3.41Å; R239-S261 PolarHBondContact NE-O 2.79Å; R239-S261 PolarHBondContact NH2-OG 2.96Å; R239-G263 PolarHBondContact NE-O 3Å; R239-G263 PolarHBondContact NH2-O 3.01Å; R239-L265 HydrophobicContact CB-CD1 3.92Å; R239-L265 HydrophobicContact CB-CG 4.43Å; R239-L265 HydrophobicContact CG-CD1 4.45Å; R239-L265 HydrophobicContact CG-CG 4.44Å; R239-D283 IonicContact CZ-OD1 2.98Å; R239-D283 IonicContact CZ-OD2 3.91Å; R239-D283 IonicContact NH1-OD1 3.29Å; R239-D283 PolarHBondContact NH1-OD1 3.02Å; R239-D283 IonicContact NH1-OD2 3.33Å; R239-D283 PolarHBondContact NH1-OD2 2.79Å; R239-D283 IonicContact NH2-OD1 2.95Å; R239-D283 PolarHBondContact NH2-OD1 2.97Å; R239-D283 IonicContact NH2-OD2 3.53Å; R239-D283 PolarHBondContact NH2-OD2 3.46Å
240E89.8Confident88.7Confident13 Ų1349.7 Ų49.76%0.06124%0.238CC..EExtended strand (participates in β ladder)trans-137.4139.3-176.4-165.6-177.8-17400109.9L212 T231 G232 R242 S255 L256L212-E240 HydrophobicContact CD2-CB 4.14Å; L212-E240 HydrophobicContact CD2-CG 4.24Å; L212-E240 WeakPolarHBondContact CD2-OE2 3.4Å; T231-E240 WeakPolarHBondContact CA-O 3.32Å; G232-E240 PolarHBondContact N-O 3.21Å; G232-E240 PolarHBondContact O-N 2.84Å; E240-R242 HydrophobicContact CG-CG 4.22Å; E240-R242 IonicContact OE1-CZ 2.9Å; E240-R242 VanDerWaalsContact OE1-CZ 3.29Å; E240-R242 IonicContact OE1-NE 3.78Å; E240-R242 PolarHBondContact OE1-NE 2.9Å; E240-R242 IonicContact OE1-NH2 2.8Å; E240-R242 PolarHBondContact OE1-NH2 3Å; E240-R242 IonicContact OE2-CZ 3.97Å; E240-R242 IonicContact OE2-NE 3.27Å; E240-R242 PolarHBondContact OE2-NE 3.28Å; E240-R242 IonicContact OE2-NH2 2.97Å; E240-R242 PolarHBondContact OE2-NH2 2.91Å; E240-S255 WeakPolarHBondContact CG-OG 3.39Å; E240-S255 PolarHBondContact OE1-OG 2.89Å; E240-L256 CarbonylContact C-O 3.59Å; E240-L256 WeakPolarHBondContact CA-O 3.33Å
241V94.3Very high88.2Confident0 Ų052.8 Ų52.80%026%0.259CS..EExtended strand (participates in β ladder)trans-116127.6169.7-174.60000107.3L229 T230 T231 S255 L256 L258 L265 L278 L298L229-V241 HydrophobicContact CD1-CG1 3.86Å; L229-V241 HydrophobicContact CD2-CG1 4.1Å; L229-V241 HydrophobicContact CG-CG1 3.92Å; T230-V241 CarbonylContact O-C 3.53Å; T230-V241 WeakPolarHBondContact O-CA 3.25Å; T231-V241 HydrophobicContact CG2-CG1 4.2Å; T231-V241 HydrophobicContact CG2-CG2 4.13Å; V241-S255 CarbonylContact O-C 3.58Å; V241-S255 VanDerWaalsContact O-CA 3.29Å; V241-S255 WeakPolarHBondContact O-CA 3.5Å; V241-L256 HydrophobicContact CB-CB 4.42Å; V241-L256 PolarHBondContact N-O 2.58Å; V241-L256 PolarHBondContact O-N 3.48Å; V241-L258 HydrophobicContact CG2-CD1 3.48Å; V241-L258 VanDerWaalsContact CG2-CD1 3.48Å; V241-L258 HydrophobicContact CG2-CG 4.24Å; V241-L265 HydrophobicContact CG2-CD1 4.05Å; V241-L278 HydrophobicContact CG2-CD1 3.66Å; V241-L298 HydrophobicContact CG1-CD1 4.09Å
242R94.3Very high88Confident53 Ų5354.5 Ų54.520%0.227%0.271CS..EExtended strand (participates in β ladder)trans-120.6137.6173.6-63.9-173.2179.5177.45.1110.8L212 L229 T230 E240 W244 S254L212-R242 HydrophobicContact CD2-CG 4.03Å; L229-R242 WeakPolarHBondContact CA-O 3.28Å; T230-R242 PolarHBondContact N-O 3.11Å; T230-R242 PolarHBondContact O-N 2.89Å; E240-R242 HydrophobicContact CG-CG 4.22Å; E240-R242 IonicContact OE1-CZ 2.9Å; E240-R242 VanDerWaalsContact OE1-CZ 3.29Å; E240-R242 IonicContact OE1-NE 3.78Å; E240-R242 PolarHBondContact OE1-NE 2.9Å; E240-R242 IonicContact OE1-NH2 2.8Å; E240-R242 PolarHBondContact OE1-NH2 3Å; E240-R242 IonicContact OE2-CZ 3.97Å; E240-R242 IonicContact OE2-NE 3.27Å; E240-R242 PolarHBondContact OE2-NE 3.28Å; E240-R242 IonicContact OE2-NH2 2.97Å; E240-R242 PolarHBondContact OE2-NH2 2.91Å; R242-W244 HydrophobicContact CB-CZ2 4.08Å; R242-S254 VanDerWaalsContact CA-O 3.31Å; R242-S254 WeakPolarHBondContact CA-O 3.31Å
243L94.5Very high87.8Confident0 Ų056.9 Ų56.90%029%0.286CS..EExtended strand (participates in β ladder)trans-104.4137.4171.9-164.572.8000108.9F227 L228 L229 S252 V253 S254 V291 F297F227-L243 HydrophobicContact CB-CD1 3.76Å; F227-L243 HydrophobicContact CB-CG 4.09Å; F227-L243 HydrophobicContact CD1-CD2 3.97Å; F227-L243 HydrophobicContact CD1-CG 3.99Å; F227-L243 HydrophobicContact CE1-CD2 4.38Å; F227-L243 HydrophobicContact CG-CD1 4.3Å; F227-L243 HydrophobicContact CG-CD2 4.17Å; F227-L243 HydrophobicContact CG-CG 4.2Å; L228-L243 CarbonylContact O-C 3.56Å; L228-L243 WeakPolarHBondContact O-CA 3.41Å; L229-L243 HydrophobicContact CB-CD1 4.27Å; L229-L243 HydrophobicContact CD1-CD1 4.23Å; L243-S252 CarbonylContact O-C 3.58Å; L243-S252 VanDerWaalsContact O-CA 3.22Å; L243-S252 WeakPolarHBondContact O-CA 3.37Å; L243-S252 VanDerWaalsContact O-CB 3.28Å; L243-S252 WeakPolarHBondContact O-CB 3.34Å; L243-V253 HydrophobicContact CB-CG2 3.99Å; L243-V253 HydrophobicContact CD2-CG2 4Å; L243-V253 HydrophobicContact CG-CG2 4.01Å; L243-V253 WeakPolarHBondContact O-CG2 3.25Å; L243-V253 PolarHBondContact O-N 2.82Å; L243-S254 PolarHBondContact N-O 2.91Å; L243-S254 PolarHBondContact O-N 2.82Å; L243-V291 HydrophobicContact CD1-CG1 4.11Å; L243-V291 HydrophobicContact CD2-CG1 4.15Å; L243-F297 HydrophobicContact CD2-CB 3.82Å; L243-F297 HydrophobicContact CD2-CD1 4.02Å; L243-F297 HydrophobicContact CD2-CG 4.18Å
244W94.6Very high87.8Confident4 Ų458 Ų582%0.01529%0.294CS..EExtended strand (participates in β ladder)trans-128.5135.8-176.2-49.279000109.2L194 A209 K210 F227 L228 T230 R242 L249 S252L194-W244 HydrophobicContact CD2-CD2 3.62Å; L194-W244 VanDerWaalsContact CD2-CE2 3.45Å; L194-W244 HydrophobicContact CD2-CE3 3.85Å; L194-W244 HydrophobicContact CD2-CG 4.25Å; L194-W244 HydrophobicContact CD2-CH2 3.86Å; L194-W244 HydrophobicContact CD2-CZ2 3.6Å; L194-W244 HydrophobicContact CD2-CZ3 3.96Å; A209-W244 HydrophobicContact CB-CZ3 4.46Å; K210-W244 WeakPolarHBondContact O-CH2 3.45Å; F227-W244 CarbonylContact C-O 3.56Å; F227-W244 VanDerWaalsContact CA-O 3.23Å; F227-W244 WeakPolarHBondContact CA-O 3.25Å; F227-W244 WeakPolarHBondContact CD1-O 3.47Å; L228-W244 HydrophobicContact CB-CB 4.15Å; L228-W244 PolarHBondContact N-O 2.93Å; L228-W244 PolarHBondContact O-N 2.9Å; T230-W244 PolarHBondContact OG1-NE1 2.81Å; R242-W244 HydrophobicContact CB-CZ2 4.08Å; W244-L249 HydrophobicContact CB-CD1 4.03Å; W244-S252 VanDerWaalsContact CZ3-N 3.34Å
245D91.3Very high87.9Confident38 Ų3859.3 Ų59.320%0.20331%0.306CS..EExtended strand (participates in β ladder)trans-82.1118.6170-177.1-24.6000108.4F227 R247 K248 L249 V253F227-D245 HydrophobicContact CD1-CB 4.42Å; F227-D245 HydrophobicContact CE1-CB 4.26Å; D245-R247 PolarHBondContact O-N 2.91Å; D245-R247 WeakPolarHBondContact OD1-CA 3.29Å; D245-R247 WeakPolarHBondContact OD1-CB 3.49Å; D245-R247 WeakPolarHBondContact OD1-CG 3.13Å; D245-R247 PolarHBondContact OD1-N 3Å; D245-K248 CarbonylContact O-C 3.58Å; D245-K248 PolarHBondContact O-N 3.1Å; D245-L249 PolarHBondContact O-N 2.9Å; D245-V253 HydrophobicContact CB-CG1 3.82Å
246S90.2Very high88.2Confident13 Ų1356.7 Ų56.79%0.09129%0.287CS..THydrogen-bonded Turntrans-67.4-14.2-178680000113.3Q207 D226Q207-S246 PolarHBondContact NE2-O 3.02Å; Q207-S246 PolarHBondContact OE1-O 2.81Å; Q207-S246 VanDerWaalsContact OE1-O 3.09Å; D226-S246 WeakPolarHBondContact O-CB 3.37Å; D226-S246 PolarHBondContact O-N 3.12Å; D226-S246 PolarHBondContact O-OG 3.29Å; D226-S246 VanDerWaalsContact O-OG 3.05Å
247R87.6Confident88.6Confident176 Ų17653 Ų5366%0.66428%0.276SS*.THydrogen-bonded Turntrans-83.5-19.9173.5-49.5166.3-173.9176.8-2.6111.2D226 D245D226-R247 VanDerWaalsContact CG-CZ 3.45Å; D226-R247 VanDerWaalsContact CG-NE 3.29Å; D226-R247 IonicContact OD1-CZ 2.7Å; D226-R247 VanDerWaalsContact OD1-CZ 3.27Å; D226-R247 IonicContact OD1-NE 3.68Å; D226-R247 PolarHBondContact OD1-NE 3.18Å; D226-R247 IonicContact OD1-NH2 3.32Å; D226-R247 PolarHBondContact OD1-NH2 3.29Å; D226-R247 IonicContact OD2-CZ 3.04Å; D226-R247 IonicContact OD2-NE 3.59Å; D226-R247 IonicContact OD2-NH2 3.79Å; D226-R247 PolarHBondContact OD2-NH2 2.83Å; D245-R247 PolarHBondContact O-N 2.91Å; D245-R247 WeakPolarHBondContact OD1-CA 3.29Å; D245-R247 WeakPolarHBondContact OD1-CB 3.49Å; D245-R247 WeakPolarHBondContact OD1-CG 3.13Å; D245-R247 PolarHBondContact OD1-N 3Å
248K85.6Confident88.4Confident140 Ų14046 Ų4661%0.60925%0.252SS*.SBendtrans-143.171.9179.9-167.5-176.1176.7-177.60111.2D245 S250D245-K248 CarbonylContact O-C 3.58Å; D245-K248 PolarHBondContact O-N 3.1Å; K248-S250 PolarHBondContact O-N 3.46Å; K248-S250 VanDerWaalsContact O-N 3.13Å
249L89.1Confident87.9Confident7 Ų746.9 Ų46.94%0.03727%0.267CS..THydrogen-bonded Turntrans-74.3-3.3-171.3-156.567.5000115L194 V196 Q207 A209 L228 W244 D245 S251L194-L249 HydrophobicContact CD1-CD1 3.65Å; L194-L249 HydrophobicContact CD1-CD2 3.43Å; L194-L249 VanDerWaalsContact CD1-CD2 3.43Å; L194-L249 HydrophobicContact CD1-CG 3.59Å; V196-L249 HydrophobicContact CG2-CD2 3.92Å; Q207-L249 HydrophobicContact CB-CD2 3.55Å; Q207-L249 VanDerWaalsContact OE1-CB 3.23Å; A209-L249 HydrophobicContact CB-CD2 4.43Å; A209-L249 HydrophobicContact CB-CG 4.01Å; A209-L249 WeakPolarHBondContact CB-O 3.27Å; L228-L249 HydrophobicContact CD1-CD1 3.9Å; W244-L249 HydrophobicContact CB-CD1 4.03Å; D245-L249 PolarHBondContact O-N 2.9Å; L249-S251 PolarHBondContact O-N 2.97Å; L249-S251 VanDerWaalsContact O-N 3.12Å
250S83.2Confident87.1Confident95 Ų9552.1 Ų52.166%0.66430%0.3SS*.THydrogen-bonded Turntrans-63.6-21.7-173.564.60000114.6K248K248-S250 PolarHBondContact O-N 3.46Å; K248-S250 VanDerWaalsContact O-N 3.13Å
251S86.9Confident86.5Confident64 Ų6453.6 Ų53.645%0.44831%0.312SS..SBendtrans-155.8151.1178.755.50000111.1L249L249-S251 PolarHBondContact O-N 2.97Å; L249-S251 VanDerWaalsContact O-N 3.12Å
252S90.3Very high85.8Confident37 Ų3758 Ų5826%0.25934%0.342SS..EExtended strand (participates in β ladder)trans-66.6139.6173.5560000111.6L243 W244L243-S252 CarbonylContact O-C 3.58Å; L243-S252 VanDerWaalsContact O-CA 3.22Å; L243-S252 WeakPolarHBondContact O-CA 3.37Å; L243-S252 VanDerWaalsContact O-CB 3.28Å; L243-S252 WeakPolarHBondContact O-CB 3.34Å; W244-S252 VanDerWaalsContact CZ3-N 3.34Å
253V89.3Confident85.3Confident50 Ų5056.1 Ų56.130%0.30334%0.339SS..EExtended strand (participates in β ladder)trans-80.3-22.7174.1-64.20000112.7F227 L243 D245 F297F227-V253 HydrophobicContact CD1-CG2 4.29Å; F227-V253 HydrophobicContact CE1-CG2 4.14Å; L243-V253 HydrophobicContact CB-CG2 3.99Å; L243-V253 HydrophobicContact CD2-CG2 4Å; L243-V253 HydrophobicContact CG-CG2 4.01Å; L243-V253 WeakPolarHBondContact O-CG2 3.25Å; L243-V253 PolarHBondContact O-N 2.82Å; D245-V253 HydrophobicContact CB-CG1 3.82Å; V253-F297 HydrophobicContact CB-CE1 4.49Å; V253-F297 HydrophobicContact CB-CE2 4.13Å; V253-F297 HydrophobicContact CB-CZ 4.07Å; V253-F297 HydrophobicContact CG2-CD1 4.35Å; V253-F297 HydrophobicContact CG2-CE1 4.26Å; V253-F297 HydrophobicContact CG2-CE2 4.45Å; V253-F297 HydrophobicContact CG2-CZ 4.31Å; V253-F297 WeakPolarHBondContact O-CE2 3.38Å
254S88.3Confident85.1Confident28 Ų2857.1 Ų57.120%0.19635%0.345CS..EExtended strand (participates in β ladder)trans-150.1148.3176.4-1700000110.5R242 L243R242-S254 VanDerWaalsContact CA-O 3.31Å; R242-S254 WeakPolarHBondContact CA-O 3.31Å; L243-S254 PolarHBondContact N-O 2.91Å; L243-S254 PolarHBondContact O-N 2.82Å
255S87.5Confident85Confident57 Ų5757.1 Ų57.140%0.39935%0.345SS..EExtended strand (participates in β ladder)trans-134.1139.2168.3176.60000109.8E240 V241E240-S255 WeakPolarHBondContact CG-OG 3.39Å; E240-S255 PolarHBondContact OE1-OG 2.89Å; V241-S255 CarbonylContact O-C 3.58Å; V241-S255 VanDerWaalsContact O-CA 3.29Å; V241-S255 WeakPolarHBondContact O-CA 3.5Å
256L87.5Confident85.1Confident49 Ų4955.9 Ų55.926%0.25734%0.339SS..EExtended strand (participates in β ladder)trans-130.6122.5177.1177.565000109.2E240 V241 L258 F289 L298E240-L256 CarbonylContact C-O 3.59Å; E240-L256 WeakPolarHBondContact CA-O 3.33Å; V241-L256 HydrophobicContact CB-CB 4.42Å; V241-L256 PolarHBondContact N-O 2.58Å; V241-L256 PolarHBondContact O-N 3.48Å; L256-L258 HydrophobicContact CD1-CD2 4.48Å; L256-L258 HydrophobicContact CD2-CD2 3.77Å; L256-L258 HydrophobicContact CD2-CG 4.32Å; L256-L258 HydrophobicContact CG-CD2 3.83Å; L256-L258 HydrophobicContact CG-CG 4.19Å; L256-F289 HydrophobicContact CD2-CD1 4.1Å; L256-F289 HydrophobicContact CD2-CE1 3.39Å; L256-F289 HydrophobicContact CD2-CE2 4.46Å; L256-F289 HydrophobicContact CD2-CZ 3.63Å; L256-L298 HydrophobicContact CB-CD1 4.2Å; L256-L298 HydrophobicContact CD2-CD1 4.35Å
257S85.9Confident85.4Confident73 Ų7355.8 Ų55.851%0.5134%0.338SS..EExtended strand (participates in β ladder)trans-90.3129.5174.3-61.20000111R239R239-S257 CarbonylContact O-C 3.52Å; R239-S257 WeakPolarHBondContact O-CA 3.39Å
258L74.9Confident85.8Confident32 Ų3248.5 Ų48.517%0.16831%0.312CS..  trans-121.273.8-172.7-65.2-178.7000111.5R239 V241 L256 L265 L278 F289R239-L258 HydrophobicContact CB-CB 4.21Å; R239-L258 WeakPolarHBondContact CB-O 3.48Å; R239-L258 PolarHBondContact O-N 3.28Å; V241-L258 HydrophobicContact CG2-CD1 3.48Å; V241-L258 VanDerWaalsContact CG2-CD1 3.48Å; V241-L258 HydrophobicContact CG2-CG 4.24Å; L256-L258 HydrophobicContact CD1-CD2 4.48Å; L256-L258 HydrophobicContact CD2-CD2 3.77Å; L256-L258 HydrophobicContact CD2-CG 4.32Å; L256-L258 HydrophobicContact CG-CD2 3.83Å; L256-L258 HydrophobicContact CG-CG 4.19Å; L258-L265 HydrophobicContact CD1-CD1 3.9Å; L258-L278 HydrophobicContact CD1-CD1 3.54Å; L258-F289 HydrophobicContact CD2-CZ 3.99Å
259G72.5Confident86.3Confident48 Ų4842.6 Ų42.650%0.49529%0.287SS..  trans59-173.1174.200000115.4T238 R239T238-G259 WeakPolarHBondContact CA-O 3.43Å; T238-G259 WeakPolarHBondContact CG2-O 3.43Å; R239-G259 PolarHBondContact N-O 2.84Å
260T72Confident86.6Confident117 Ų11742.8 Ų42.872%0.71829%0.287SS*.SBendtrans-112.113.1-172.854.50000113.8
261S77.7Confident87Confident45 Ų4540.6 Ų40.632%0.31527%0.268SS..  trans-60.4144.7177.3-179.60000110.8F233 R239 D283F233-S261 WeakPolarHBondContact CE1-O 3.34Å; R239-S261 VanDerWaalsContact CZ-CB 3.41Å; R239-S261 PolarHBondContact NE-O 2.79Å; R239-S261 PolarHBondContact NH2-OG 2.96Å; S261-D283 PolarHBondContact OG-OD1 3.31Å
262S78.1Confident87.3Confident91 Ų9138.8 Ų38.864%0.63625%0.254SS*.  trans-86.1-20.1-165.8630000114.3K216 F233K216-S262 PolarHBondContact NZ-O 2.71Å; F233-S262 WeakPolarHBondContact CZ-O 3.5Å
263G84.8Confident87.4Confident14 Ų1437.3 Ų37.314%0.14424%0.243CC..SBendtrans-79.7155.3-175.500000114.3F233 R239 I281F233-G263 VanDerWaalsContact CZ-O 3.27Å; F233-G263 WeakPolarHBondContact CZ-O 3.46Å; R239-G263 PolarHBondContact NE-O 3Å; R239-G263 PolarHBondContact NH2-O 3.01Å; G263-I281 VanDerWaalsContact CA-O 3.32Å; G263-I281 WeakPolarHBondContact CA-O 3.12Å
264L89.3Confident87.7Confident21 Ų2135 Ų3511%0.1123%0.229CC..PPolyproline II helixtrans-68.2143.1-179.6-179.161.4000111.3D217 R219 G280 I281D217-L264 HydrophobicContact CB-CD1 4.15Å; D217-L264 HydrophobicContact CB-CD2 4.03Å; D217-L264 VanDerWaalsContact O-CD1 3.25Å; D217-L264 WeakPolarHBondContact O-CD1 3.42Å; R219-L264 HydrophobicContact CG-CD1 4.49Å; R219-L264 HydrophobicContact CG-CD2 4.09Å; R219-L264 HydrophobicContact CG-CG 4.38Å; R219-L264 VanDerWaalsContact NH2-CD2 3.32Å; L264-G280 WeakPolarHBondContact O-CA 3.43Å; L264-I281 HydrophobicContact CB-CG1 4.48Å; L264-I281 PolarHBondContact O-N 3.5Å
265L92.4Very high88.1Confident5 Ų533.7 Ų33.73%0.02622%0.22CC..EExtended strand (participates in β ladder)trans-82.9131.2171.2-71174000110.2T231 R239 V241 L258 P267 T279T231-L265 HydrophobicContact CG2-CB 4.28Å; T231-L265 PolarHBondContact OG1-O 3.25Å; T231-L265 VanDerWaalsContact OG1-O 3.07Å; R239-L265 HydrophobicContact CB-CD1 3.92Å; R239-L265 HydrophobicContact CB-CG 4.43Å; R239-L265 HydrophobicContact CG-CD1 4.45Å; R239-L265 HydrophobicContact CG-CG 4.44Å; V241-L265 HydrophobicContact CG2-CD1 4.05Å; L258-L265 HydrophobicContact CD1-CD1 3.9Å; L265-P267 WeakPolarHBondContact O-CD 3.45Å; L265-T279 CarbonylContact C-O 3.57Å; L265-T279 WeakPolarHBondContact CA-O 3.17Å
266V93.6Very high88.6Confident11 Ų1131 Ų317%0.06720%0.201CC..EExtended strand (participates in β ladder)trans-101.8109.4172.7-177.60000107.9L268 T279 I281V266-L268 HydrophobicContact CG1-CD2 4.34Å; V266-T279 HydrophobicContact CB-CG2 3.81Å; V266-T279 HydrophobicContact CG2-CG2 4.47Å; V266-T279 PolarHBondContact N-O 2.99Å; V266-T279 PolarHBondContact O-N 3.42Å; V266-I281 HydrophobicContact CG2-CD1 3.76Å; V266-I281 HydrophobicContact CG2-CG1 4.07Å
267P96.3Very high89Confident12 Ų1228.8 Ų28.88%0.07819%0.189CC..EExtended strand (participates in β ladder)trans-87129.4176.433.1-32000111.7R219 L221 L229 T231 L265 L276 M277 L278R219-P267 HydrophobicContact CB-CG 4.01Å; L221-P267 HydrophobicContact CB-CG 4.32Å; L221-P267 HydrophobicContact CD2-CB 4.23Å; L229-P267 HydrophobicContact CD2-CB 3.74Å; L229-P267 HydrophobicContact CD2-CG 4.25Å; T231-P267 HydrophobicContact CG2-CB 3.96Å; T231-P267 HydrophobicContact CG2-CG 4.03Å; L265-P267 WeakPolarHBondContact O-CD 3.45Å; P267-L276 HydrophobicContact CB-CD1 4.1Å; P267-M277 WeakPolarHBondContact CA-O 3.3Å; P267-L278 HydrophobicContact CB-CD2 3.83Å
268L96.6Very high89.5Confident23 Ų2325.4 Ų25.412%0.1217%0.166CC..EExtended strand (participates in β ladder)trans-123118170.8-50.6167.9000108.3V266 M277 A313 M315 V331V266-L268 HydrophobicContact CG1-CD2 4.34Å; L268-M277 HydrophobicContact CB-CB 4.16Å; L268-M277 PolarHBondContact N-O 3.44Å; L268-M277 PolarHBondContact O-N 3.18Å; L268-A313 HydrophobicContact CD1-CB 4Å; L268-M315 HydrophobicContact CB-CB 4.36Å; L268-M315 HydrophobicContact CD1-CB 4.37Å; L268-V331 HydrophobicContact CD1-CG1 4.09Å
269F96.5Very high90.4Very high16 Ų1624 Ų247%0.0716%0.158CC..EExtended strand (participates in β ladder)trans-114.4134.6-176.3-178-105.6000111.3L221 A223 R224 D271 L275 L276 V291 M315L221-F269 HydrophobicContact CD2-CB 3.32Å; L221-F269 HydrophobicContact CG-CB 4.44Å; A223-F269 HydrophobicContact CB-CD1 3.88Å; A223-F269 HydrophobicContact CB-CD2 4.1Å; A223-F269 HydrophobicContact CB-CE1 3.93Å; A223-F269 HydrophobicContact CB-CE2 4.16Å; A223-F269 HydrophobicContact CB-CG 3.95Å; A223-F269 HydrophobicContact CB-CZ 4.07Å; R224-F269 HydrophobicContact CG-CE1 4.18Å; R224-F269 HydrophobicContact CG-CZ 3.74Å; F269-D271 HydrophobicContact CE1-CB 4.25Å; F269-D271 WeakPolarHBondContact CE1-OD1 3.35Å; F269-L275 WeakPolarHBondContact CD2-O 3.49Å; F269-L276 HydrophobicContact CB-CD1 4.25Å; F269-L276 HydrophobicContact CD2-CB 4.08Å; F269-L276 HydrophobicContact CD2-CD1 4.43Å; F269-V291 HydrophobicContact CD2-CG2 3.88Å; F269-V291 HydrophobicContact CE2-CB 3.72Å; F269-V291 HydrophobicContact CE2-CG2 3.47Å; F269-V291 VanDerWaalsContact CE2-CG2 3.47Å; F269-V291 HydrophobicContact CZ-CB 4.37Å; F269-M315 VanDerWaalsContact O-CE 3.29Å; F269-M315 WeakPolarHBondContact O-CE 3.38Å
270D95.5Very high91.3Very high10 Ų1021.7 Ų21.75%0.05314%0.135CC..EExtended strand (participates in β ladder)trans-104.6111172.8-176.364000110.9D272 T273 G274 L275 M315 K318 V329D270-D272 VanDerWaalsContact C-N 3.28Å; D270-D272 PolarHBondContact O-N 3.16Å; D270-D272 PolarHBondContact OD2-N 3.29Å; D270-T273 WeakPolarHBondContact OD2-CB 3.35Å; D270-T273 WeakPolarHBondContact OD2-CG2 3.19Å; D270-T273 PolarHBondContact OD2-N 2.85Å; D270-T273 PolarHBondContact OD2-OG1 3.22Å; D270-G274 VanDerWaalsContact O-CA 3.23Å; D270-G274 WeakPolarHBondContact O-CA 3.47Å; D270-G274 PolarHBondContact O-N 2.82Å; D270-L275 PolarHBondContact N-O 2.79Å; D270-L275 PolarHBondContact O-N 3.16Å; D270-M315 HydrophobicContact CB-CE 4.27Å; D270-M315 HydrophobicContact CB-SD 4.01Å; D270-K318 WeakPolarHBondContact OD1-CE 3.38Å; D270-K318 IonicContact OD1-NZ 2.71Å; D270-K318 PolarHBondContact OD1-NZ 3.39Å; D270-K318 WeakPolarHBondContact OD2-CE 3.47Å; D270-K318 IonicContact OD2-NZ 3.18Å; D270-K318 PolarHBondContact OD2-NZ 2.92Å; D270-V329 HydrophobicContact CB-CG2 4.09Å
271D91.4Very high92.1Very high50 Ų5017.5 Ų17.527%0.26711%0.108SC..THydrogen-bonded Turntrans-66.3-28.7-178.9-77.6-76.6000113.9R224 F269R224-D271 WeakPolarHBondContact CA-OD1 3.25Å; R224-D271 PolarHBondContact N-OD1 3.06Å; F269-D271 HydrophobicContact CE1-CB 4.25Å; F269-D271 WeakPolarHBondContact CE1-OD1 3.35Å
272D92.1Very high92.6Very high25 Ų2517.7 Ų17.713%0.13412%0.117CC..THydrogen-bonded Turntrans-75-35.3-174.8-66.7-13.5000111.6R180 D270 P361 T363R180-D272 IonicContact CZ-OD1 3.53Å; R180-D272 IonicContact NH1-OD1 3.59Å; R180-D272 PolarHBondContact NH1-OD1 2.79Å; R180-D272 IonicContact NH2-OD1 3.85Å; R180-D272 PolarHBondContact NH2-OD1 2.9Å; D270-D272 VanDerWaalsContact C-N 3.28Å; D270-D272 PolarHBondContact O-N 3.16Å; D270-D272 PolarHBondContact OD2-N 3.29Å; D272-P361 HydrophobicContact CB-CG 4.03Å; D272-T363 WeakPolarHBondContact OD2-CB 3.26Å; D272-T363 PolarHBondContact OD2-OG1 2.88Å
273T93.9Very high93.1Very high6 Ų614.8 Ų14.84%0.03710%0.095CC..THydrogen-bonded Turntrans-99.9-20.8177.669.10000112.9F9 D270 L275 K318 V328F9-T273 HydrophobicContact CD1-CG2 4.22Å; F9-T273 VanDerWaalsContact CD2-O 3.24Å; F9-T273 WeakPolarHBondContact CD2-O 3.46Å; F9-T273 HydrophobicContact CE1-CG2 3.66Å; F9-T273 VanDerWaalsContact CE2-CA 3.49Å; F9-T273 HydrophobicContact CE2-CG2 4.14Å; F9-T273 WeakPolarHBondContact CE2-O 3.11Å; F9-T273 HydrophobicContact CZ-CG2 3.58Å; D270-T273 WeakPolarHBondContact OD2-CB 3.35Å; D270-T273 WeakPolarHBondContact OD2-CG2 3.19Å; D270-T273 PolarHBondContact OD2-N 2.85Å; D270-T273 PolarHBondContact OD2-OG1 3.22Å; T273-L275 VanDerWaalsContact C-N 3.26Å; T273-L275 VanDerWaalsContact OG1-CB 3.29Å; T273-L275 WeakPolarHBondContact OG1-CB 3.46Å; T273-L275 VanDerWaalsContact OG1-CG 3.23Å; T273-L275 WeakPolarHBondContact OG1-CG 3.12Å; T273-L275 PolarHBondContact OG1-N 3.33Å; T273-K318 VanDerWaalsContact CG2-NZ 3.3Å; T273-V328 HydrophobicContact CG2-CB 4.08Å
274G94.5Very high93.4Very high1 Ų117.5 Ų17.51%0.0111%0.108CC..THydrogen-bonded Turntrans71.820.1-169.700000113.4D270 V291D270-G274 VanDerWaalsContact O-CA 3.23Å; D270-G274 WeakPolarHBondContact O-CA 3.47Å; D270-G274 PolarHBondContact O-N 2.82Å; G274-V291 PolarHBondContact O-N 2.93Å
275L96.8Very high93.3Very high1 Ų117.1 Ų17.11%0.00511%0.108CC..EExtended strand (participates in β ladder)trans-89.1137.7179.9-67.6175.8000109.8F9 T12 F269 D270 T273 F289 E290 V301 V328 V329F9-L275 HydrophobicContact CB-CD1 4.34Å; F9-L275 HydrophobicContact CB-CD2 4.1Å; F9-L275 HydrophobicContact CB-CG 4.36Å; T12-L275 HydrophobicContact CG2-CD1 4.28Å; F269-L275 WeakPolarHBondContact CD2-O 3.49Å; D270-L275 PolarHBondContact N-O 2.79Å; D270-L275 PolarHBondContact O-N 3.16Å; T273-L275 VanDerWaalsContact C-N 3.26Å; T273-L275 VanDerWaalsContact OG1-CB 3.29Å; T273-L275 WeakPolarHBondContact OG1-CB 3.46Å; T273-L275 VanDerWaalsContact OG1-CG 3.23Å; T273-L275 WeakPolarHBondContact OG1-CG 3.12Å; T273-L275 PolarHBondContact OG1-N 3.33Å; L275-F289 CarbonylContact C-O 3.54Å; L275-F289 WeakPolarHBondContact CA-O 3.32Å; L275-E290 HydrophobicContact CD2-CB 4.27Å; L275-V301 HydrophobicContact CD2-CG2 4.02Å; L275-V328 HydrophobicContact CD1-CG2 4.08Å; L275-V329 HydrophobicContact CB-CG2 4.47Å; L275-V329 HydrophobicContact CD1-CG2 4.19Å
276L97.5Very high93.4Very high1 Ų116.9 Ų16.91%0.00511%0.107CC..EExtended strand (participates in β ladder)trans-115.2122.3176.2173.270.9000108.8L229 P267 F269 L278 C288 F289 V291 L298L229-L276 HydrophobicContact CD1-CD1 4.14Å; L229-L276 HydrophobicContact CD1-CD2 3.41Å; L229-L276 VanDerWaalsContact CD1-CD2 3.41Å; L229-L276 HydrophobicContact CD1-CG 4.41Å; L229-L276 HydrophobicContact CD2-CD1 4.39Å; P267-L276 HydrophobicContact CB-CD1 4.1Å; F269-L276 HydrophobicContact CB-CD1 4.25Å; F269-L276 HydrophobicContact CD2-CB 4.08Å; F269-L276 HydrophobicContact CD2-CD1 4.43Å; L276-L278 HydrophobicContact CD1-CD2 4.03Å; L276-L278 HydrophobicContact CD2-CD1 4.12Å; L276-L278 HydrophobicContact CD2-CD2 3.96Å; L276-L278 HydrophobicContact CD2-CG 3.98Å; L276-L278 HydrophobicContact CG-CD2 3.96Å; L276-L278 HydrophobicContact CG-CG 4Å; L276-C288 CarbonylContact O-C 3.55Å; L276-C288 WeakPolarHBondContact O-CA 3.4Å; L276-F289 HydrophobicContact CB-CB 4.25Å; L276-F289 HydrophobicContact CD2-CB 4.4Å; L276-F289 PolarHBondContact N-O 2.81Å; L276-F289 PolarHBondContact O-N 2.86Å; L276-V291 HydrophobicContact CB-CG2 3.76Å; L276-V291 HydrophobicContact CD2-CG2 4.25Å; L276-L298 HydrophobicContact CD2-CD2 4.14Å
277M97.3Very high93.4Very high2 Ų217.8 Ų17.81%0.0111%0.111CC..EExtended strand (participates in β ladder)trans-97127.6170.4-48.4-52-4800109.1P267 L268 V286 D287 C288 V329 V331 Y344P267-M277 WeakPolarHBondContact CA-O 3.3Å; L268-M277 HydrophobicContact CB-CB 4.16Å; L268-M277 PolarHBondContact N-O 3.44Å; L268-M277 PolarHBondContact O-N 3.18Å; M277-V286 HydrophobicContact CB-CG1 4.45Å; M277-V286 HydrophobicContact CE-CG1 3.61Å; M277-D287 CarbonylContact C-O 3.55Å; M277-D287 WeakPolarHBondContact CA-O 3.48Å; M277-C288 HydrophobicContact CE-CB 3.71Å; M277-C288 HydrophobicContact SD-CB 4.02Å; M277-V329 HydrophobicContact CG-CG1 4.15Å; M277-V329 HydrophobicContact SD-CG1 4.45Å; M277-V331 HydrophobicContact CB-CG2 4.22Å; M277-V331 HydrophobicContact CE-CG2 4.46Å; M277-V331 HydrophobicContact CG-CG2 3.77Å; M277-Y344 HydrophobicContact CE-CD1 4.2Å; M277-Y344 HydrophobicContact CE-CD2 4.15Å; M277-Y344 HydrophobicContact CE-CE1 3.49Å; M277-Y344 VanDerWaalsContact CE-CE1 3.49Å; M277-Y344 HydrophobicContact CE-CE2 3.43Å; M277-Y344 VanDerWaalsContact CE-CE2 3.43Å; M277-Y344 HydrophobicContact CE-CG 4.5Å; M277-Y344 WeakPolarHBondContact CE-OH 3.25Å; M277-Y344 HydrophobicContact SD-CD2 4.48Å; M277-Y344 HydrophobicContact SD-CE1 4.35Å; M277-Y344 HydrophobicContact SD-CE2 4.3Å
278L95.8Very high93.5Very high2 Ų217.2 Ų17.21%0.0111%0.108CC..EExtended strand (participates in β ladder)trans-118.8121.1174.6-64.2-178.7000108.8T231 V241 L258 P267 L276 D287 F289T231-L278 HydrophobicContact CG2-CD2 3.96Å; V241-L278 HydrophobicContact CG2-CD1 3.66Å; L258-L278 HydrophobicContact CD1-CD1 3.54Å; P267-L278 HydrophobicContact CB-CD2 3.83Å; L276-L278 HydrophobicContact CD1-CD2 4.03Å; L276-L278 HydrophobicContact CD2-CD1 4.12Å; L276-L278 HydrophobicContact CD2-CD2 3.96Å; L276-L278 HydrophobicContact CD2-CG 3.98Å; L276-L278 HydrophobicContact CG-CD2 3.96Å; L276-L278 HydrophobicContact CG-CG 4Å; L278-D287 HydrophobicContact CB-CB 4.39Å; L278-D287 PolarHBondContact N-O 3.46Å; L278-D287 PolarHBondContact O-N 2.84Å; L278-F289 HydrophobicContact CD1-CD2 3.83Å; L278-F289 HydrophobicContact CD1-CE2 3.74Å; L278-F289 HydrophobicContact CG-CD2 4.26Å; L278-F289 HydrophobicContact CG-CE2 4.44Å
279T93Very high93.4Very high2 Ų216.4 Ų16.41%0.01210%0.103CC..EExtended strand (participates in β ladder)trans-125.7135.4173.3-172.90000110.5L265 V266 A285 T310 A313L265-T279 CarbonylContact C-O 3.57Å; L265-T279 WeakPolarHBondContact CA-O 3.17Å; V266-T279 HydrophobicContact CB-CG2 3.81Å; V266-T279 HydrophobicContact CG2-CG2 4.47Å; V266-T279 PolarHBondContact N-O 2.99Å; V266-T279 PolarHBondContact O-N 3.42Å; T279-A285 PolarHBondContact OG1-O 3.26Å; T279-T310 HydrophobicContact CG2-CG2 4.13Å; T279-T310 PolarHBondContact OG1-OG1 3.42Å; T279-A313 HydrophobicContact CG2-CB 3.55Å
280G91.4Very high93.3Very high1 Ų117.1 Ų17.11%0.0111%0.107CC..EExtended strand (participates in β ladder)trans-88131.7174.500000110.9L264 G282 D283 T310L264-G280 WeakPolarHBondContact O-CA 3.43Å; G280-G282 PolarHBondContact O-N 3.46Å; G280-D283 VanDerWaalsContact O-CB 3.28Å; G280-D283 WeakPolarHBondContact O-CB 3.16Å; G280-D283 PolarHBondContact O-N 3.5Å; G280-T310 WeakPolarHBondContact O-CB 3.33Å
281I89.9Confident93.2Very high29 Ų2916.6 Ų16.615%0.14910%0.104CC..THydrogen-bonded Turntrans-58.6128.4166.6-61.3-55.8000109I31 G263 L264 V266 D283 T310 R311I31-I281 HydrophobicContact CD1-CG2 3.59Å; G263-I281 VanDerWaalsContact CA-O 3.32Å; G263-I281 WeakPolarHBondContact CA-O 3.12Å; L264-I281 HydrophobicContact CB-CG1 4.48Å; L264-I281 PolarHBondContact O-N 3.5Å; V266-I281 HydrophobicContact CG2-CD1 3.76Å; V266-I281 HydrophobicContact CG2-CG1 4.07Å; I281-D283 VanDerWaalsContact C-N 3.25Å; I281-D283 PolarHBondContact O-N 3.16Å; I281-T310 HydrophobicContact CD1-CG2 4.4Å; I281-R311 WeakPolarHBondContact CD1-O 3.47Å
282G88.1Confident93.1Very high49 Ų4916.1 Ų16.151%0.50510%0.104SC..THydrogen-bonded Turntrans81.4-5.9-174.600000114.8G280 T310G280-G282 PolarHBondContact O-N 3.46Å; G282-T310 PolarHBondContact N-O 3.47Å
283D89.3Confident92.7Very high30 Ų3018.1 Ų18.116%0.1612%0.124CC..  trans-85.4157.7176.1-69.513.8000111.7R239 S261 G280 I281 S309 T310R239-D283 IonicContact CZ-OD1 2.98Å; R239-D283 IonicContact CZ-OD2 3.91Å; R239-D283 IonicContact NH1-OD1 3.29Å; R239-D283 PolarHBondContact NH1-OD1 3.02Å; R239-D283 IonicContact NH1-OD2 3.33Å; R239-D283 PolarHBondContact NH1-OD2 2.79Å; R239-D283 IonicContact NH2-OD1 2.95Å; R239-D283 PolarHBondContact NH2-OD1 2.97Å; R239-D283 IonicContact NH2-OD2 3.53Å; R239-D283 PolarHBondContact NH2-OD2 3.46Å; S261-D283 PolarHBondContact OG-OD1 3.31Å; G280-D283 VanDerWaalsContact O-CB 3.28Å; G280-D283 WeakPolarHBondContact O-CB 3.16Å; G280-D283 PolarHBondContact O-N 3.5Å; I281-D283 VanDerWaalsContact C-N 3.25Å; I281-D283 PolarHBondContact O-N 3.16Å; D283-S309 CarbonylContact O-C 3.54Å; D283-S309 WeakPolarHBondContact O-CA 3.34Å; D283-T310 PolarHBondContact O-N 2.9Å; D283-T310 PolarHBondContact O-OG1 3.42Å
284T89.5Confident92.2Very high70 Ų7020.5 Ų20.543%0.42915%0.145SC..SBendtrans-101.822.7172.751.20000111.9L305 T306T284-L305 CarbonylContact O-C 3.55Å; T284-T306 WeakPolarHBondContact CA-OG1 3.42Å; T284-T306 WeakPolarHBondContact CB-O 3.4Å; T284-T306 PolarHBondContact O-N 2.86Å; T284-T306 PolarHBondContact O-OG1 2.8Å
285A88.9Confident91.3Very high13 Ų1328.2 Ų28.211%0.10718%0.181CC..EExtended strand (participates in β ladder)trans-136.6151-176.400000113.8T279 H303 C304 L305T279-A285 PolarHBondContact OG1-O 3.26Å; A285-H303 VanDerWaalsContact CB-CE1 3.5Å; A285-H303 WeakPolarHBondContact CB-CE1 3.41Å; A285-C304 CarbonylContact C-O 3.59Å; A285-C304 VanDerWaalsContact CA-O 3.23Å; A285-C304 WeakPolarHBondContact CA-O 3.43Å; A285-L305 HydrophobicContact CB-CD2 4.16Å
286V93.2Very high90.8Very high1 Ų132.3 Ų32.31%0.00621%0.208CC..EExtended strand (participates in β ladder)trans-127.8113.3170.8-1730000108.8M277 C304 I342 Y344M277-V286 HydrophobicContact CB-CG1 4.45Å; M277-V286 HydrophobicContact CE-CG1 3.61Å; V286-C304 HydrophobicContact CB-CB 4.29Å; V286-C304 PolarHBondContact N-O 3.06Å; V286-C304 WeakPolarHBondContact O-CB 3.44Å; V286-C304 PolarHBondContact O-N 3.28Å; V286-I342 HydrophobicContact CG2-CD1 3.91Å; V286-Y344 WeakPolarHBondContact CG1-OH 3.38Å
287D94.4Very high90.3Very high30 Ų3033.7 Ų33.716%0.1621%0.214CC..EExtended strand (participates in β ladder)trans-87.5137.2175.6-73-59.2000111M277 L278 F289 Q300 H303M277-D287 CarbonylContact C-O 3.55Å; M277-D287 WeakPolarHBondContact CA-O 3.48Å; L278-D287 HydrophobicContact CB-CB 4.39Å; L278-D287 PolarHBondContact N-O 3.46Å; L278-D287 PolarHBondContact O-N 2.84Å; D287-F289 HydrophobicContact CB-CD2 4.18Å; D287-F289 HydrophobicContact CB-CE2 3.5Å; D287-F289 HydrophobicContact CB-CZ 4.31Å; D287-Q300 PolarHBondContact OD1-NE2 3.5Å; D287-H303 IonicContact OD1-CE1 3.95Å; D287-H303 IonicContact OD1-CG 3.37Å; D287-H303 IonicContact OD1-ND1 2.88Å; D287-H303 PolarHBondContact OD1-ND1 3.35Å
288C97.1Very high89.9Confident0 Ų034.7 Ų34.70%022%0.219CC..EExtended strand (participates in β ladder)trans-110.6126.3174.2-171.70000109.5L276 M277 V301 S302 Y344L276-C288 CarbonylContact O-C 3.55Å; L276-C288 WeakPolarHBondContact O-CA 3.4Å; M277-C288 HydrophobicContact CE-CB 3.71Å; M277-C288 HydrophobicContact SD-CB 4.02Å; C288-V301 HydrophobicContact CB-CB 4.32Å; C288-V301 PolarHBondContact O-N 2.98Å; C288-S302 VanDerWaalsContact CB-OG 3.24Å; C288-S302 WeakPolarHBondContact CB-OG 3.38Å; C288-S302 PolarHBondContact N-O 3.45Å; C288-S302 PolarHBondContact O-N 2.85Å; C288-Y344 HydrophobicContact CB-CD1 4.38Å; C288-Y344 HydrophobicContact CB-CE1 3.85Å
289F95.8Very high89.6Confident5 Ų536.9 Ų36.92%0.02223%0.232CC..EExtended strand (participates in β ladder)trans-120.9156.2173.8-66.3-93.5000110.4L256 L258 L275 L276 L278 D287 L298 T299 Q300L256-F289 HydrophobicContact CD2-CD1 4.1Å; L256-F289 HydrophobicContact CD2-CE1 3.39Å; L256-F289 HydrophobicContact CD2-CE2 4.46Å; L256-F289 HydrophobicContact CD2-CZ 3.63Å; L258-F289 HydrophobicContact CD2-CZ 3.99Å; L275-F289 CarbonylContact C-O 3.54Å; L275-F289 WeakPolarHBondContact CA-O 3.32Å; L276-F289 HydrophobicContact CB-CB 4.25Å; L276-F289 HydrophobicContact CD2-CB 4.4Å; L276-F289 PolarHBondContact N-O 2.81Å; L276-F289 PolarHBondContact O-N 2.86Å; L278-F289 HydrophobicContact CD1-CD2 3.83Å; L278-F289 HydrophobicContact CD1-CE2 3.74Å; L278-F289 HydrophobicContact CG-CD2 4.26Å; L278-F289 HydrophobicContact CG-CE2 4.44Å; D287-F289 HydrophobicContact CB-CD2 4.18Å; D287-F289 HydrophobicContact CB-CE2 3.5Å; D287-F289 HydrophobicContact CB-CZ 4.31Å; F289-L298 HydrophobicContact CD1-CB 4.46Å; F289-T299 CarbonylContact C-O 3.54Å; F289-T299 VanDerWaalsContact CA-O 3.25Å; F289-T299 WeakPolarHBondContact CA-O 3.37Å; F289-Q300 HydrophobicContact CD1-CB 3.87Å; F289-Q300 HydrophobicContact CD1-CG 4.27Å; F289-Q300 HydrophobicContact CE1-CB 3.57Å; F289-Q300 HydrophobicContact CE1-CG 3.83Å; F289-Q300 HydrophobicContact CZ-CB 4.26Å; F289-Q300 HydrophobicContact CZ-CG 4.01Å
290E94.3Very high89.4Confident31 Ų3140.6 Ų40.615%0.14525%0.25CC..EExtended strand (participates in β ladder)trans-103.3126.7163.6-175.5172.5-171.100108.6S7 L275 L298 T299 V301S7-E290 VanDerWaalsContact CB-CD 3.5Å; S7-E290 WeakPolarHBondContact CB-OE1 3.5Å; S7-E290 WeakPolarHBondContact CB-OE2 3.13Å; S7-E290 PolarHBondContact OG-OE1 3.29Å; S7-E290 PolarHBondContact OG-OE2 3.35Å; L275-E290 HydrophobicContact CD2-CB 4.27Å; E290-L298 WeakPolarHBondContact O-CA 3.48Å; E290-T299 PolarHBondContact N-O 2.87Å; E290-T299 PolarHBondContact O-N 2.91Å; E290-V301 HydrophobicContact CB-CG2 3.75Å
291V93.8Very high89.4Confident0 Ų041.7 Ų41.70%026%0.256CS..EExtended strand (participates in β ladder)trans-90.4120174.9-1730000108.3R224 L243 F269 G274 L276 F297 L298R224-V291 PolarHBondContact NE-O 2.98Å; R224-V291 PolarHBondContact NH2-O 2.81Å; L243-V291 HydrophobicContact CD1-CG1 4.11Å; L243-V291 HydrophobicContact CD2-CG1 4.15Å; F269-V291 HydrophobicContact CD2-CG2 3.88Å; F269-V291 HydrophobicContact CE2-CB 3.72Å; F269-V291 HydrophobicContact CE2-CG2 3.47Å; F269-V291 VanDerWaalsContact CE2-CG2 3.47Å; F269-V291 HydrophobicContact CZ-CB 4.37Å; G274-V291 PolarHBondContact O-N 2.93Å; L276-V291 HydrophobicContact CB-CG2 3.76Å; L276-V291 HydrophobicContact CD2-CG2 4.25Å; V291-F297 CarbonylContact C-O 3.49Å; V291-F297 WeakPolarHBondContact CA-O 3.06Å; V291-L298 HydrophobicContact CB-CD2 4.42Å; V291-L298 HydrophobicContact CG1-CD2 4.46Å; V291-L298 HydrophobicContact CG2-CD2 3.8Å
292S88.8Confident89.3Confident39 Ų3941.2 Ų41.227%0.27326%0.255SS..  trans-107.2152.8179.4176.40000111.2A294 P296 F297S292-A294 VanDerWaalsContact CB-O 3.26Å; S292-A294 WeakPolarHBondContact CB-O 3.36Å; S292-A294 PolarHBondContact O-N 3.15Å; S292-A294 PolarHBondContact OG-N 3.22Å; S292-A294 VanDerWaalsContact OG-N 3.16Å; S292-A294 PolarHBondContact OG-O 2.97Å; S292-P296 WeakPolarHBondContact CB-O 3.38Å; S292-F297 PolarHBondContact N-O 2.91Å; S292-F297 WeakPolarHBondContact O-CD1 3.29Å
293A84.3Confident89.3Confident67 Ų6741.9 Ų41.955%0.55425%0.245SC*.SBendtrans-78.2-7.7172.300000113.4F227F227-A293 HydrophobicContact CE2-CB 4.1Å; F227-A293 HydrophobicContact CZ-CB 4.47Å
294A82.9Confident89.3Confident57 Ų5740.7 Ų40.747%0.47124%0.239SC..SBendtrans-140161179.400000110.8S292 P296S292-A294 VanDerWaalsContact CB-O 3.26Å; S292-A294 WeakPolarHBondContact CB-O 3.36Å; S292-A294 PolarHBondContact O-N 3.15Å; S292-A294 PolarHBondContact OG-N 3.22Å; S292-A294 VanDerWaalsContact OG-N 3.16Å; S292-A294 PolarHBondContact OG-O 2.97Å; A294-P296 CarbonylContact O-C 3.55Å; A294-P296 VanDerWaalsContact O-C 3.28Å
295E76.4Confident89.2Confident162 Ų16242 Ų4276%0.75724%0.243SC*.SBendtrans-61.1139.4-179.6-70.9-173.8171.700113.3F297E295-F297 HydrophobicContact CG-CD2 3.6Å; E295-F297 HydrophobicContact CG-CE2 3.29Å; E295-F297 HydrophobicContact CG-CZ 4.02Å
296P85.1Confident89Confident88 Ų8841.9 Ų41.957%0.57124%0.241SC*.SBendcis-70.1126.8-7.928.7-33.7000112.1S292 A294 L298 T299S292-P296 WeakPolarHBondContact CB-O 3.38Å; A294-P296 CarbonylContact O-C 3.55Å; A294-P296 VanDerWaalsContact O-C 3.28Å; P296-L298 VanDerWaalsContact C-N 3.34Å; P296-L298 PolarHBondContact O-N 2.87Å; P296-T299 WeakPolarHBondContact CG-OG1 3.13Å
297F86.5Confident88.5Confident30 Ų3048.2 Ų48.213%0.13228%0.275CS..SBendtrans-66.9-32.9-175.3-71.1-75.5000113.5F227 L243 V253 V291 S292 E295F227-F297 HydrophobicContact CE1-CE1 4.44Å; F227-F297 HydrophobicContact CZ-CE1 4.42Å; L243-F297 HydrophobicContact CD2-CB 3.82Å; L243-F297 HydrophobicContact CD2-CD1 4.02Å; L243-F297 HydrophobicContact CD2-CG 4.18Å; V253-F297 HydrophobicContact CB-CE1 4.49Å; V253-F297 HydrophobicContact CB-CE2 4.13Å; V253-F297 HydrophobicContact CB-CZ 4.07Å; V253-F297 HydrophobicContact CG2-CD1 4.35Å; V253-F297 HydrophobicContact CG2-CE1 4.26Å; V253-F297 HydrophobicContact CG2-CE2 4.45Å; V253-F297 HydrophobicContact CG2-CZ 4.31Å; V253-F297 WeakPolarHBondContact O-CE2 3.38Å; V291-F297 CarbonylContact C-O 3.49Å; V291-F297 WeakPolarHBondContact CA-O 3.06Å; S292-F297 PolarHBondContact N-O 2.91Å; S292-F297 WeakPolarHBondContact O-CD1 3.29Å; E295-F297 HydrophobicContact CG-CD2 3.6Å; E295-F297 HydrophobicContact CG-CE2 3.29Å; E295-F297 HydrophobicContact CG-CZ 4.02Å
298L89.7Confident88Confident23 Ų2348.1 Ų48.112%0.1228%0.278CS..EExtended strand (participates in β ladder)trans-124.9118.8175.4-67.3172.7000108V241 L256 L276 F289 E290 V291 P296V241-L298 HydrophobicContact CG1-CD1 4.09Å; L256-L298 HydrophobicContact CB-CD1 4.2Å; L256-L298 HydrophobicContact CD2-CD1 4.35Å; L276-L298 HydrophobicContact CD2-CD2 4.14Å; F289-L298 HydrophobicContact CD1-CB 4.46Å; E290-L298 WeakPolarHBondContact O-CA 3.48Å; V291-L298 HydrophobicContact CB-CD2 4.42Å; V291-L298 HydrophobicContact CG1-CD2 4.46Å; V291-L298 HydrophobicContact CG2-CD2 3.8Å; P296-L298 VanDerWaalsContact C-N 3.34Å; P296-L298 PolarHBondContact O-N 2.87Å
299T88.6Confident87.7Confident48 Ų4850 Ų5029%0.29429%0.291SS..EExtended strand (participates in β ladder)trans-118.6121.7176.4-59.60000109.1F289 E290 P296 V301F289-T299 CarbonylContact C-O 3.54Å; F289-T299 VanDerWaalsContact CA-O 3.25Å; F289-T299 WeakPolarHBondContact CA-O 3.37Å; E290-T299 PolarHBondContact N-O 2.87Å; E290-T299 PolarHBondContact O-N 2.91Å; P296-T299 WeakPolarHBondContact CG-OG1 3.13Å; T299-V301 PolarHBondContact O-N 3.25Å
300Q90.6Very high87.5Confident80 Ų8049.7 Ų49.737%0.37429%0.29SS..EExtended strand (participates in β ladder)trans-67.1126.8176.6-162.2175.71000109.8D287 F289D287-Q300 PolarHBondContact OD1-NE2 3.5Å; F289-Q300 HydrophobicContact CD1-CB 3.87Å; F289-Q300 HydrophobicContact CD1-CG 4.27Å; F289-Q300 HydrophobicContact CE1-CB 3.57Å; F289-Q300 HydrophobicContact CE1-CG 3.83Å; F289-Q300 HydrophobicContact CZ-CB 4.26Å; F289-Q300 HydrophobicContact CZ-CG 4.01Å
301V90.6Very high87.4Confident23 Ų2352.2 Ų52.214%0.13930%0.298CS..EExtended strand (participates in β ladder)trans-98.3-47.8-178.1171.90000110.2F9 L275 C288 E290 T299F9-V301 WeakPolarHBondContact O-CG1 3.2Å; L275-V301 HydrophobicContact CD2-CG2 4.02Å; C288-V301 HydrophobicContact CB-CB 4.32Å; C288-V301 PolarHBondContact O-N 2.98Å; E290-V301 HydrophobicContact CB-CG2 3.75Å; T299-V301 PolarHBondContact O-N 3.25Å
302S87.6Confident87.4Confident19 Ų1952.2 Ų52.213%0.13330%0.298CS..EExtended strand (participates in β ladder)trans-156.7164.6178.557.60000111.8T12 C288T12-S302 WeakPolarHBondContact O-CB 3.5Å; T12-S302 PolarHBondContact O-OG 2.91Å; C288-S302 VanDerWaalsContact CB-OG 3.24Å; C288-S302 WeakPolarHBondContact CB-OG 3.38Å; C288-S302 PolarHBondContact N-O 3.45Å; C288-S302 PolarHBondContact O-N 2.85Å
303H89Confident87.7Confident64 Ų6450.5 Ų50.530%0.29629%0.286SS..EExtended strand (participates in β ladder)trans-129.3123.8174.9178.677.2000107.4A285 D287 L305A285-H303 VanDerWaalsContact CB-CE1 3.5Å; A285-H303 WeakPolarHBondContact CB-CE1 3.41Å; D287-H303 IonicContact OD1-CE1 3.95Å; D287-H303 IonicContact OD1-CG 3.37Å; D287-H303 IonicContact OD1-ND1 2.88Å; D287-H303 PolarHBondContact OD1-ND1 3.35Å; H303-L305 VanDerWaalsContact NE2-CD2 3.32Å; H303-L305 WeakPolarHBondContact NE2-CD2 3.48Å
304C89.4Confident88.3Confident5 Ų547.6 Ų47.63%0.03426%0.262CS..EExtended strand (participates in β ladder)trans-110.3115.8-179.1-173.30000109.6P14 V16 A285 V286 Y344P14-C304 HydrophobicContact CB-CB 3.64Å; P14-C304 HydrophobicContact CG-CB 3.73Å; V16-C304 WeakPolarHBondContact CG2-SG 3.34Å; A285-C304 CarbonylContact C-O 3.59Å; A285-C304 VanDerWaalsContact CA-O 3.23Å; A285-C304 WeakPolarHBondContact CA-O 3.43Å; V286-C304 HydrophobicContact CB-CB 4.29Å; V286-C304 PolarHBondContact N-O 3.06Å; V286-C304 WeakPolarHBondContact O-CB 3.44Å; V286-C304 PolarHBondContact O-N 3.28Å; C304-Y344 WeakPolarHBondContact CB-OH 3.44Å
305L86.9Confident89Confident98 Ų9847.4 Ų47.451%0.51325%0.252SS..EExtended strand (participates in β ladder)trans-83146.6167.5-65.3175.3000109.9T284 A285 H303T284-L305 CarbonylContact O-C 3.55Å; A285-L305 HydrophobicContact CB-CD2 4.16Å; H303-L305 VanDerWaalsContact NE2-CD2 3.32Å; H303-L305 WeakPolarHBondContact NE2-CD2 3.48Å
306T84.5Confident90Very high10 Ų1039.9 Ų39.96%0.06122%0.217CC..  trans-134.6152.8-177.362.40000109.1T284 A308 Q333 I342T284-T306 WeakPolarHBondContact CA-OG1 3.42Å; T284-T306 WeakPolarHBondContact CB-O 3.4Å; T284-T306 PolarHBondContact O-N 2.86Å; T284-T306 PolarHBondContact O-OG1 2.8Å; T306-A308 PolarHBondContact O-N 3.08Å; T306-A308 PolarHBondContact OG1-O 3.14Å; T306-Q333 VanDerWaalsContact CG2-OE1 3.32Å; T306-Q333 PolarHBondContact OG1-NE2 2.9Å; T306-I342 HydrophobicContact CG2-CD1 3.75Å
307D81.8Confident90.5Very high134 Ų13437.9 Ų37.972%0.71720%0.204SC*.SBendtrans-79.1-7.6-173.6-64.4-19.2000113.6W22W22-D307 HydrophobicContact CH2-CB 4.21Å
308A84.5Confident90.8Very high27 Ų2737.3 Ų37.322%0.22320%0.201CC..SBendtrans-139.5150.8-171.300000111.6T306 Q333 T335T306-A308 PolarHBondContact O-N 3.08Å; T306-A308 PolarHBondContact OG1-O 3.14Å; A308-Q333 PolarHBondContact O-NE2 2.93Å; A308-Q333 VanDerWaalsContact O-NE2 3.13Å; A308-T335 HydrophobicContact CB-CG2 3.57Å
309S90.1Very high90.9Very high39 Ų3937.8 Ų37.827%0.27320%0.203SC..  trans-74.2134.5-179.556.80000111.9D283D283-S309 CarbonylContact O-C 3.54Å; D283-S309 WeakPolarHBondContact O-CA 3.34Å
310T92.9Very high91.1Very high0 Ų036.6 Ų36.60%020%0.199CC..  trans-67.8129.8177.7-57.90000112T279 G280 I281 G282 D283 G312 Q333T279-T310 HydrophobicContact CG2-CG2 4.13Å; T279-T310 PolarHBondContact OG1-OG1 3.42Å; G280-T310 WeakPolarHBondContact O-CB 3.33Å; I281-T310 HydrophobicContact CD1-CG2 4.4Å; G282-T310 PolarHBondContact N-O 3.47Å; D283-T310 PolarHBondContact O-N 2.9Å; D283-T310 PolarHBondContact O-OG1 3.42Å; T310-G312 WeakPolarHBondContact CG2-O 3.32Å; T310-Q333 HydrophobicContact CG2-CG 4.26Å; T310-Q333 PolarHBondContact OG1-NE2 2.9Å
311R92.4Very high91.3Very high84 Ų8433 Ų3332%0.31718%0.182SC..SBendtrans-103.8-22.9167.9-69.7-66-165.9167.514.3113.4A28 I31 H37 I281 L334 D336A28-R311 HydrophobicContact CB-CB 4.38Å; A28-R311 HydrophobicContact CB-CG 4.36Å; I31-R311 HydrophobicContact CD1-CB 4.21Å; I31-R311 HydrophobicContact CD1-CG 4.4Å; H37-R311 PolarHBondContact CD2-O 3.2Å; I281-R311 WeakPolarHBondContact CD1-O 3.47Å; R311-L334 HydrophobicContact CB-CD2 4.28Å; R311-L334 HydrophobicContact CB-CG 4.15Å; R311-L334 PolarHBondContact N-O 3.24Å; R311-D336 IonicContact CZ-OD1 3.83Å; R311-D336 IonicContact NE-OD1 2.83Å; R311-D336 PolarHBondContact NE-OD1 3.12Å; R311-D336 IonicContact NE-OD2 2.95Å; R311-D336 IonicContact NH2-OD1 2.7Å; R311-D336 PolarHBondContact NH2-OD1 2.76Å; R311-D336 IonicContact NH2-OD2 3.46Å
312G93.3Very high91.4Very high0 Ų035.6 Ų35.60%020%0.195CC..EExtended strand (participates in β ladder)trans-173.1165.5175.800000109.5T310 L334T310-G312 WeakPolarHBondContact CG2-O 3.32Å; G312-L334 PolarHBondContact N-O 3.39Å; G312-L334 WeakPolarHBondContact O-CB 3.33Å; G312-L334 PolarHBondContact O-N 3.2Å
313A95.5Very high91.7Very high2 Ų234.9 Ų34.92%0.01719%0.19CC..EExtended strand (participates in β ladder)trans-147143.5173.200000111.9I38 L268 T279 V331 L332I38-A313 VanDerWaalsContact CG2-C 3.44Å; I38-A313 VanDerWaalsContact CG2-N 3.34Å; L268-A313 HydrophobicContact CD1-CB 4Å; T279-A313 HydrophobicContact CG2-CB 3.55Å; A313-V331 HydrophobicContact CB-CG1 4.12Å; A313-L332 VanDerWaalsContact CA-O 3.24Å; A313-L332 WeakPolarHBondContact CA-O 3.49Å
314A97.1Very high91.9Very high6 Ų634.2 Ų34.25%0.0519%0.188CC..EExtended strand (participates in β ladder)trans-128.4146.5175.900000110.3I38 V331 L332I38-A314 HydrophobicContact CB-CB 4.47Å; I38-A314 HydrophobicContact CG1-CB 4.04Å; I38-A314 HydrophobicContact CG2-CB 4.02Å; A314-V331 CarbonylContact O-C 3.57Å; A314-V331 WeakPolarHBondContact O-CA 3.41Å; A314-L332 PolarHBondContact N-O 2.9Å; A314-L332 PolarHBondContact O-N 3.17Å
315M96.8Very high92Very high54 Ų5434.6 Ų34.627%0.26619%0.191SC..EExtended strand (participates in β ladder)trans-91.6133.3169.9-171.9166.464.400109.2L268 F269 D270 V329L268-M315 HydrophobicContact CB-CB 4.36Å; L268-M315 HydrophobicContact CD1-CB 4.37Å; F269-M315 VanDerWaalsContact O-CE 3.29Å; F269-M315 WeakPolarHBondContact O-CE 3.38Å; D270-M315 HydrophobicContact CB-CE 4.27Å; D270-M315 HydrophobicContact CB-SD 4.01Å; M315-V329 HydrophobicContact CG-CG1 4.2Å; M315-V329 HydrophobicContact SD-CG1 3.99Å
316V97.3Very high92.3Very high4 Ų430 Ų302%0.02417%0.166CC..PPolyproline II helixtrans-78.1133.4175.2-179.30000109.4V62 A320 L321 R330 L332V62-V316 HydrophobicContact CG1-CG1 3.87Å; V316-A320 HydrophobicContact CG1-CB 3.75Å; V316-L321 HydrophobicContact CB-CD2 4.39Å; V316-L321 HydrophobicContact CG1-CD2 4.45Å; V316-R330 HydrophobicContact CB-CB 4.06Å; V316-R330 HydrophobicContact CB-CG 4.44Å; V316-R330 HydrophobicContact CG2-CB 4.13Å; V316-R330 HydrophobicContact CG2-CG 3.99Å; V316-R330 PolarHBondContact N-O 2.8Å; V316-L332 HydrophobicContact CG2-CD1 3.77Å; V316-L332 HydrophobicContact CG2-CD2 4.07Å; V316-L332 HydrophobicContact CG2-CG 3.61Å
317P95.3Very high92.9Very high45 Ų4529.5 Ų29.529%0.29216%0.164SC..PPolyproline II helixtrans-55.5144.7177.2-29.137.4000113.6S41 L319 A320S41-P317 WeakPolarHBondContact O-CD 3.37Å; P317-L319 PolarHBondContact O-N 3.39Å; P317-L319 VanDerWaalsContact O-N 3.09Å; P317-A320 PolarHBondContact O-N 2.77Å
318K93.1Very high93.6Very high19 Ų1923.1 Ų23.18%0.08313%0.13CC..G310 helixtrans-51.1-37.9-176.3-74.7-75.1179.2175.20114.3D270 T273 A320 L321 V328 T363 L388D270-K318 WeakPolarHBondContact OD1-CE 3.38Å; D270-K318 IonicContact OD1-NZ 2.71Å; D270-K318 PolarHBondContact OD1-NZ 3.39Å; D270-K318 WeakPolarHBondContact OD2-CE 3.47Å; D270-K318 IonicContact OD2-NZ 3.18Å; D270-K318 PolarHBondContact OD2-NZ 2.92Å; T273-K318 VanDerWaalsContact CG2-NZ 3.3Å; K318-A320 PolarHBondContact O-N 2.87Å; K318-L321 HydrophobicContact CD-CD1 3.84Å; K318-L321 WeakPolarHBondContact O-CB 3.46Å; K318-L321 PolarHBondContact O-N 2.9Å; K318-L321 VanDerWaalsContact O-N 3.12Å; K318-V328 PolarHBondContact NZ-O 3.43Å; K318-T363 HydrophobicContact CB-CG2 4.12Å; K318-L388 HydrophobicContact CB-CD1 4.17Å; K318-L388 HydrophobicContact CB-CD2 4.06Å; K318-L388 HydrophobicContact CD-CD1 4.24Å; K318-L388 WeakPolarHBondContact O-CD2 3.34Å
319L91.6Very high94.2Very high32 Ų3222 Ų2217%0.16812%0.119CC..G310 helixtrans-64.2-21.2-177.5-66.3172.7000113.1P317 T363 T366 V386 L388 R393P317-L319 PolarHBondContact O-N 3.39Å; P317-L319 VanDerWaalsContact O-N 3.09Å; L319-T363 HydrophobicContact CD2-CG2 4.32Å; L319-T366 HydrophobicContact CD1-CG2 3.69Å; L319-V386 HydrophobicContact CD2-CG2 3.9Å; L319-L388 HydrophobicContact CD2-CD2 3.96Å; L319-R393 PolarHBondContact O-NH1 2.94Å
320A93.3Very high94.6Very high23 Ų2321.6 Ų21.619%0.1911%0.112CC..G310 helixtrans-96.51.1177.800000114.3S42 V62 V316 P317 K318S42-A320 WeakPolarHBondContact O-CB 3.24Å; V62-A320 HydrophobicContact CG1-CB 4.4Å; V316-A320 HydrophobicContact CG1-CB 3.75Å; P317-A320 PolarHBondContact O-N 2.77Å; K318-A320 PolarHBondContact O-N 2.87Å
321L94.4Very high94.8Very high5 Ų521.6 Ų21.63%0.02611%0.112CC..SBendtrans-76.7147.4178.8-57.6-173.4000112.4V316 K318 V323 E327 V328 R330 R393V316-L321 HydrophobicContact CB-CD2 4.39Å; V316-L321 HydrophobicContact CG1-CD2 4.45Å; K318-L321 HydrophobicContact CD-CD1 3.84Å; K318-L321 WeakPolarHBondContact O-CB 3.46Å; K318-L321 PolarHBondContact O-N 2.9Å; K318-L321 VanDerWaalsContact O-N 3.12Å; L321-V323 VanDerWaalsContact C-N 3.31Å; L321-V323 HydrophobicContact CB-CG1 4.41Å; L321-V323 PolarHBondContact O-N 3.06Å; L321-E327 WeakPolarHBondContact CA-OE2 3.39Å; L321-E327 HydrophobicContact CB-CG 4.49Å; L321-E327 HydrophobicContact CD2-CG 4.38Å; L321-V328 VanDerWaalsContact CD1-O 3.32Å; L321-V328 WeakPolarHBondContact CD1-O 3.22Å; L321-R330 HydrophobicContact CD2-CB 3.51Å; L321-R393 PolarHBondContact O-NH2 3.31Å
322D93.1Very high95.1Very high78 Ų7817.8 Ų17.842%0.41710%0.098SC..  trans-80.580.3170.1-179.93.3000109.9I324 S325 E327D322-I324 PolarHBondContact O-N 3.48Å; D322-I324 PolarHBondContact OD1-N 3.41Å; D322-S325 PolarHBondContact O-N 2.78Å; D322-S325 VanDerWaalsContact O-N 3.13Å; D322-S325 PolarHBondContact O-OG 3.27Å; D322-S325 PolarHBondContact OD1-N 3.4Å; D322-S325 WeakPolarHBondContact OD2-CB 3.04Å; D322-S325 PolarHBondContact OD2-OG 2.79Å; D322-E327 PolarHBondContact N-OE2 2.78Å; D322-E327 VanDerWaalsContact O-CB 3.3Å; D322-E327 WeakPolarHBondContact O-CB 3.05Å; D322-E327 PolarHBondContact O-N 2.92Å
323V94.1Very high95.3Very high3 Ų317.8 Ų17.82%0.01810%0.098CC..G310 helixtrans-66.1-20.7-177.8-61.40000113.8L321 S325 C326 F355 Y360 L388 P390L321-V323 VanDerWaalsContact C-N 3.31Å; L321-V323 HydrophobicContact CB-CG1 4.41Å; L321-V323 PolarHBondContact O-N 3.06Å; V323-S325 VanDerWaalsContact C-N 3.33Å; V323-C326 PolarHBondContact O-N 3.19Å; V323-F355 HydrophobicContact CB-CD2 4.17Å; V323-F355 HydrophobicContact CB-CE2 3.89Å; V323-F355 HydrophobicContact CG2-CD2 3.75Å; V323-F355 HydrophobicContact CG2-CE2 3.71Å; V323-Y360 WeakPolarHBondContact CA-OH 3.22Å; V323-Y360 HydrophobicContact CB-CD2 4.3Å; V323-Y360 HydrophobicContact CB-CE1 4.08Å; V323-Y360 HydrophobicContact CB-CE2 3.83Å; V323-Y360 HydrophobicContact CG1-CD1 4.06Å; V323-Y360 HydrophobicContact CG1-CE1 3.71Å; V323-Y360 HydrophobicContact CG1-CE2 4.35Å; V323-Y360 WeakPolarHBondContact O-CE2 3.06Å; V323-Y360 PolarHBondContact O-OH 3.21Å; V323-L388 HydrophobicContact CG1-CB 4.24Å; V323-P390 HydrophobicContact CG2-CG 4.19Å
324I92.6Very high95.3Very high51 Ų5117.8 Ų17.826%0.26210%0.098SC..G310 helixtrans-71.5-34.2176.1-63.3-58.7000110D322 C326 G352 F355 P390D322-I324 PolarHBondContact O-N 3.48Å; D322-I324 PolarHBondContact OD1-N 3.41Å; I324-C326 PolarHBondContact O-N 2.87Å; I324-G352 PolarHBondContact O-N 3.39Å; I324-F355 HydrophobicContact CD1-CB 4.12Å; I324-P390 HydrophobicContact CD1-CG 3.96Å; I324-P390 HydrophobicContact CG1-CG 4.35Å
325S90.8Very high95.1Very high13 Ų1317.6 Ų17.69%0.09110%0.096CC..G310 helixtrans-75.55173.478.50000114.9D322 V323 E327 Q345 S351D322-S325 PolarHBondContact O-N 2.78Å; D322-S325 VanDerWaalsContact O-N 3.13Å; D322-S325 PolarHBondContact O-OG 3.27Å; D322-S325 PolarHBondContact OD1-N 3.4Å; D322-S325 WeakPolarHBondContact OD2-CB 3.04Å; D322-S325 PolarHBondContact OD2-OG 2.79Å; V323-S325 VanDerWaalsContact C-N 3.33Å; S325-E327 PolarHBondContact O-N 3.14Å; S325-Q345 PolarHBondContact OG-NE2 3.28Å; S325-Q345 VanDerWaalsContact OG-NE2 3.12Å; S325-S351 VanDerWaalsContact C-OG 3.27Å; S325-S351 PolarHBondContact O-OG 2.9Å
326C94.8Very high94.8Very high0 Ų018.5 Ų18.50%010%0.102CC..THydrogen-bonded Turntrans60.625.7-170.2-52.40000113.5V323 I324 V328 Q345 V346 H356 L359 Y360V323-C326 PolarHBondContact O-N 3.19Å; I324-C326 PolarHBondContact O-N 2.87Å; C326-V328 PolarHBondContact O-N 2.83Å; C326-Q345 VanDerWaalsContact O-CA 3.3Å; C326-Q345 WeakPolarHBondContact O-CA 3.41Å; C326-V346 VanDerWaalsContact CB-O 3.22Å; C326-V346 WeakPolarHBondContact CB-O 3.41Å; C326-V346 PolarHBondContact O-N 3.01Å; C326-H356 PolarHBondContact SG-CD2 2.76Å; C326-L359 HydrophobicContact CB-CD1 3.98Å; C326-Y360 WeakPolarHBondContact CA-OH 3.3Å
327E96.1Very high94.5Very high1 Ų121.9 Ų21.91%0.00513%0.126CC..EExtended strand (participates in β ladder)trans-68.5121.4170.9-173.8-179.1-134.700109.8L321 D322 S325 R330 S343 Y344 Q345 Y360L321-E327 WeakPolarHBondContact CA-OE2 3.39Å; L321-E327 HydrophobicContact CB-CG 4.49Å; L321-E327 HydrophobicContact CD2-CG 4.38Å; D322-E327 PolarHBondContact N-OE2 2.78Å; D322-E327 VanDerWaalsContact O-CB 3.3Å; D322-E327 WeakPolarHBondContact O-CB 3.05Å; D322-E327 PolarHBondContact O-N 2.92Å; S325-E327 PolarHBondContact O-N 3.14Å; E327-R330 WeakPolarHBondContact OE1-CB 3.48Å; E327-R330 IonicContact OE1-CZ 2.78Å; E327-R330 IonicContact OE1-NE 3.62Å; E327-R330 PolarHBondContact OE1-NE 2.93Å; E327-R330 IonicContact OE1-NH2 2.72Å; E327-R330 PolarHBondContact OE1-NH2 3.47Å; E327-R330 IonicContact OE2-CZ 3.27Å; E327-R330 IonicContact OE2-NE 3.2Å; E327-R330 PolarHBondContact OE2-NE 2.81Å; E327-R330 IonicContact OE2-NH2 3.09Å; E327-R330 PolarHBondContact OE2-NH2 2.85Å; E327-S343 WeakPolarHBondContact OE1-CB 3.44Å; E327-S343 PolarHBondContact OE1-OG 3.21Å; E327-Y344 WeakPolarHBondContact CA-O 3.32Å; E327-Q345 HydrophobicContact CB-CG 4.24Å; E327-Y360 PolarHBondContact N-OH 3.46Å; E327-Y360 VanDerWaalsContact O-CE1 3.3Å; E327-Y360 WeakPolarHBondContact O-CE1 3.35Å; E327-Y360 PolarHBondContact O-OH 2.95Å
328V96.8Very high94.4Very high0 Ų019.8 Ų19.80%011%0.112CC..EExtended strand (participates in β ladder)trans-108.3-27.1-178.1-67.10000112.4F9 T12 T273 L275 K318 L321 C326 Y344 V346 Y360F9-V328 HydrophobicContact CD1-CG1 4.32Å; F9-V328 HydrophobicContact CE1-CG1 4.01Å; T12-V328 HydrophobicContact CG2-CG2 3.71Å; T273-V328 HydrophobicContact CG2-CB 4.08Å; L275-V328 HydrophobicContact CD1-CG2 4.08Å; K318-V328 PolarHBondContact NZ-O 3.43Å; L321-V328 VanDerWaalsContact CD1-O 3.32Å; L321-V328 WeakPolarHBondContact CD1-O 3.22Å; C326-V328 PolarHBondContact O-N 2.83Å; V328-Y344 WeakPolarHBondContact CG2-O 3.2Å; V328-Y344 PolarHBondContact N-O 3.21Å; V328-V346 HydrophobicContact CG1-CG2 3.72Å; V328-V346 HydrophobicContact CG2-CG2 4.05Å; V328-Y360 HydrophobicContact CG1-CE1 4.18Å
329V97.7Very high94.5Very high2 Ų218.9 Ų18.91%0.01211%0.108CC..EExtended strand (participates in β ladder)trans-144.1141.9174.4173.40000107.9D270 L275 M277 M315 V331 Y344D270-V329 HydrophobicContact CB-CG2 4.09Å; L275-V329 HydrophobicContact CB-CG2 4.47Å; L275-V329 HydrophobicContact CD1-CG2 4.19Å; M277-V329 HydrophobicContact CG-CG1 4.15Å; M277-V329 HydrophobicContact SD-CG1 4.45Å; M315-V329 HydrophobicContact CG-CG1 4.2Å; M315-V329 HydrophobicContact SD-CG1 3.99Å; V329-V331 HydrophobicContact CG1-CG2 4.1Å; V329-Y344 PolarHBondContact N-O 2.83Å; V329-Y344 WeakPolarHBondContact O-CB 3.4Å; V329-Y344 PolarHBondContact O-N 3.13Å
330R97.9Very high94.7Very high31 Ų3117.5 Ų17.512%0.11710%0.101CC..EExtended strand (participates in β ladder)trans-125.2124.9167.7-174.9-173.7-61.6168.64.8109V316 L321 E327 I342V316-R330 HydrophobicContact CB-CB 4.06Å; V316-R330 HydrophobicContact CB-CG 4.44Å; V316-R330 HydrophobicContact CG2-CB 4.13Å; V316-R330 HydrophobicContact CG2-CG 3.99Å; V316-R330 PolarHBondContact N-O 2.8Å; L321-R330 HydrophobicContact CD2-CB 3.51Å; E327-R330 WeakPolarHBondContact OE1-CB 3.48Å; E327-R330 IonicContact OE1-CZ 2.78Å; E327-R330 IonicContact OE1-NE 3.62Å; E327-R330 PolarHBondContact OE1-NE 2.93Å; E327-R330 IonicContact OE1-NH2 2.72Å; E327-R330 PolarHBondContact OE1-NH2 3.47Å; E327-R330 IonicContact OE2-CZ 3.27Å; E327-R330 IonicContact OE2-NE 3.2Å; E327-R330 PolarHBondContact OE2-NE 2.81Å; E327-R330 IonicContact OE2-NH2 3.09Å; E327-R330 PolarHBondContact OE2-NH2 2.85Å; R330-I342 WeakPolarHBondContact CA-O 3.36Å
331V97.9Very high94.9Very high0 Ų017.2 Ų17.20%010%0.097CC..EExtended strand (participates in β ladder)trans-105.4133.9175.8-179.80000108.6L268 M277 A313 A314 V329 I342 Y344L268-V331 HydrophobicContact CD1-CG1 4.09Å; M277-V331 HydrophobicContact CB-CG2 4.22Å; M277-V331 HydrophobicContact CE-CG2 4.46Å; M277-V331 HydrophobicContact CG-CG2 3.77Å; A313-V331 HydrophobicContact CB-CG1 4.12Å; A314-V331 CarbonylContact O-C 3.57Å; A314-V331 WeakPolarHBondContact O-CA 3.41Å; V329-V331 HydrophobicContact CG1-CG2 4.1Å; V331-I342 HydrophobicContact CB-CB 4.49Å; V331-I342 PolarHBondContact N-O 3.16Å; V331-I342 PolarHBondContact O-N 2.66Å; V331-Y344 HydrophobicContact CG2-CD2 4.44Å; V331-Y344 HydrophobicContact CG2-CE2 4.1Å
332L97.7Very high95Very high4 Ų417 Ų172%0.02110%0.096CC..EExtended strand (participates in β ladder)trans-99.9109.9169.6-62.1179.5000108I38 A40 V45 A313 A314 V316 I339 P341I38-L332 HydrophobicContact CD1-CB 4.08Å; A40-L332 HydrophobicContact CB-CD1 3.97Å; V45-L332 HydrophobicContact CB-CD1 4.34Å; V45-L332 HydrophobicContact CG1-CD1 3.85Å; V45-L332 HydrophobicContact CG2-CD1 3.48Å; V45-L332 VanDerWaalsContact CG2-CD1 3.48Å; A313-L332 VanDerWaalsContact CA-O 3.24Å; A313-L332 WeakPolarHBondContact CA-O 3.49Å; A314-L332 PolarHBondContact N-O 2.9Å; A314-L332 PolarHBondContact O-N 3.17Å; V316-L332 HydrophobicContact CG2-CD1 3.77Å; V316-L332 HydrophobicContact CG2-CD2 4.07Å; V316-L332 HydrophobicContact CG2-CG 3.61Å; L332-I339 HydrophobicContact CB-CG2 3.81Å; L332-I339 HydrophobicContact CD2-CG2 4.13Å; L332-I339 HydrophobicContact CG-CG2 4.41Å; L332-P341 HydrophobicContact CD2-CB 4.05Å; L332-P341 HydrophobicContact CD2-CG 4.13Å
333Q96.6Very high95.2Very high1 Ų114.3 Ų14.31%0.0058%0.083CC..EExtended strand (participates in β ladder)trans-89.6112.5175.5-178.5-169.121.800109T306 A308 T310 T335 I339 V340 I342T306-Q333 VanDerWaalsContact CG2-OE1 3.32Å; T306-Q333 PolarHBondContact OG1-NE2 2.9Å; A308-Q333 PolarHBondContact O-NE2 2.93Å; A308-Q333 VanDerWaalsContact O-NE2 3.13Å; T310-Q333 HydrophobicContact CG2-CG 4.26Å; T310-Q333 PolarHBondContact OG1-NE2 2.9Å; Q333-T335 HydrophobicContact CG-CG2 4.39Å; Q333-I339 CarbonylContact O-C 3.54Å; Q333-I339 VanDerWaalsContact O-CA 3.31Å; Q333-I339 WeakPolarHBondContact O-CA 3.44Å; Q333-V340 HydrophobicContact CB-CB 4.3Å; Q333-V340 PolarHBondContact N-O 2.89Å; Q333-V340 PolarHBondContact O-N 2.76Å; Q333-I342 HydrophobicContact CB-CD1 4.19Å
334L95.9Very high95.3Very high2 Ų214.1 Ų14.11%0.018%0.082CC..EExtended strand (participates in β ladder)trans-75.7130.2169.6-179.566.8000108.7I26 A28 H37 I38 F47 R311 G312 I339I26-L334 HydrophobicContact CD1-CD1 3.43Å; I26-L334 VanDerWaalsContact CD1-CD1 3.43Å; A28-L334 HydrophobicContact CB-CD1 4.1Å; A28-L334 HydrophobicContact CB-CD2 4.07Å; A28-L334 HydrophobicContact CB-CG 4.02Å; H37-L334 HydrophobicContact CB-CD2 4.25Å; I38-L334 HydrophobicContact CB-CB 4.26Å; I38-L334 HydrophobicContact CB-CD2 4.31Å; I38-L334 HydrophobicContact CD1-CB 4.1Å; I38-L334 HydrophobicContact CG2-CB 4.04Å; F47-L334 HydrophobicContact CB-CD1 4.22Å; F47-L334 HydrophobicContact CB-CD2 4.3Å; F47-L334 HydrophobicContact CD2-CD1 4.12Å; F47-L334 HydrophobicContact CG-CD1 4.3Å; R311-L334 HydrophobicContact CB-CD2 4.28Å; R311-L334 HydrophobicContact CB-CG 4.15Å; R311-L334 PolarHBondContact N-O 3.24Å; G312-L334 PolarHBondContact N-O 3.39Å; G312-L334 WeakPolarHBondContact O-CB 3.33Å; G312-L334 PolarHBondContact O-N 3.2Å; L334-I339 HydrophobicContact CD1-CD1 4.25Å; L334-I339 HydrophobicContact CD1-CG1 3.67Å
335T93.4Very high95.5Very high2 Ų213.1 Ų13.11%0.0128%0.077CC..  trans-117.9-176.6173.176.40000109.3A28 A308 Q333 S337 C338 V340A28-T335 WeakPolarHBondContact CB-O 3.31Å; A308-T335 HydrophobicContact CB-CG2 3.57Å; Q333-T335 HydrophobicContact CG-CG2 4.39Å; T335-S337 PolarHBondContact O-N 3.3Å; T335-S337 PolarHBondContact OG1-N 3.1Å; T335-C338 WeakPolarHBondContact CB-O 3.35Å; T335-C338 PolarHBondContact N-O 2.89Å; T335-C338 PolarHBondContact OG1-N 2.9Å; T335-C338 PolarHBondContact OG1-O 3.28Å; T335-C338 PolarHBondContact OG1-SG 2.77Å; T335-V340 HydrophobicContact CG2-CG2 4.05Å
336D89.7Confident95.6Very high73 Ų7312.8 Ų12.839%0.397%0.074SC..SBendtrans-58.1-32.8174.5-77-32.6000114A28 R311A28-D336 PolarHBondContact N-O 3.21Å; R311-D336 IonicContact CZ-OD1 3.83Å; R311-D336 IonicContact NE-OD1 2.83Å; R311-D336 PolarHBondContact NE-OD1 3.12Å; R311-D336 IonicContact NE-OD2 2.95Å; R311-D336 IonicContact NH2-OD1 2.7Å; R311-D336 PolarHBondContact NH2-OD1 2.76Å; R311-D336 IonicContact NH2-OD2 3.46Å
337S90.9Very high95.3Very high74 Ų7416.4 Ų16.452%0.51710%0.097SC..SBendtrans-132.8-8.4-166.760.50000115.7I26 T335I26-S337 VanDerWaalsContact CG1-C 3.44Å; I26-S337 WeakPolarHBondContact CG1-O 2.88Å; I26-S337 PolarHBondContact N-O 2.97Å; I26-S337 CarbonylContact O-C 3.51Å; I26-S337 WeakPolarHBondContact O-CA 3.36Å; T335-S337 PolarHBondContact O-N 3.3Å; T335-S337 PolarHBondContact OG1-N 3.1Å
338C93.6Very high94.6Very high2 Ų220.6 Ų20.61%0.01411%0.113CC..  trans-152.1160.9178.764.90000112.7W22 I23 T335W22-C338 HydrophobicContact CE3-CB 4.31Å; W22-C338 VanDerWaalsContact CE3-SG 3.54Å; I23-C338 CarbonylContact O-C 3.56Å; I23-C338 WeakPolarHBondContact O-CA 3.43Å; I23-C338 WeakPolarHBondContact O-CB 3.29Å; T335-C338 WeakPolarHBondContact CB-O 3.35Å; T335-C338 PolarHBondContact N-O 2.89Å; T335-C338 PolarHBondContact OG1-N 2.9Å; T335-C338 PolarHBondContact OG1-O 3.28Å; T335-C338 PolarHBondContact OG1-SG 2.77Å
339I96.2Very high93.5Very high0 Ų031.2 Ų31.20%016%0.159CC..EExtended strand (participates in β ladder)trans-101.3127161.2-67.7149000108.2I23 I26 I38 V45 F47 L332 Q333 L334 P341I23-I339 HydrophobicContact CB-CB 4.06Å; I23-I339 HydrophobicContact CD1-CB 4.2Å; I23-I339 HydrophobicContact CD1-CD1 4.49Å; I23-I339 HydrophobicContact CD1-CG2 4.2Å; I23-I339 HydrophobicContact CG1-CB 4.33Å; I23-I339 PolarHBondContact N-O 3.47Å; I23-I339 PolarHBondContact O-N 2.82Å; I26-I339 HydrophobicContact CD1-CB 4.45Å; I26-I339 HydrophobicContact CD1-CD1 3.91Å; I26-I339 HydrophobicContact CD1-CG1 3.59Å; I38-I339 HydrophobicContact CD1-CD1 3.84Å; I38-I339 HydrophobicContact CD1-CG1 3.81Å; I38-I339 HydrophobicContact CD1-CG2 4.15Å; V45-I339 HydrophobicContact CG1-CD1 4.21Å; F47-I339 HydrophobicContact CD1-CD1 3.73Å; F47-I339 HydrophobicContact CE1-CD1 4.04Å; F47-I339 HydrophobicContact CG-CD1 4.16Å; L332-I339 HydrophobicContact CB-CG2 3.81Å; L332-I339 HydrophobicContact CD2-CG2 4.13Å; L332-I339 HydrophobicContact CG-CG2 4.41Å; Q333-I339 CarbonylContact O-C 3.54Å; Q333-I339 VanDerWaalsContact O-CA 3.31Å; Q333-I339 WeakPolarHBondContact O-CA 3.44Å; L334-I339 HydrophobicContact CD1-CD1 4.25Å; L334-I339 HydrophobicContact CD1-CG1 3.67Å; I339-P341 WeakPolarHBondContact O-CD 3.27Å
340V95.6Very high92.2Very high2 Ų232.5 Ų32.51%0.01217%0.169CC..EExtended strand (participates in β ladder)trans-105112.4-179.2-177.20000109.3V16 W22 Q333 T335 I342V16-V340 HydrophobicContact CG1-CG1 3.63Å; W22-V340 HydrophobicContact CD2-CG2 3.94Å; W22-V340 HydrophobicContact CE3-CG2 4.22Å; W22-V340 HydrophobicContact CG-CG2 4.35Å; W22-V340 HydrophobicContact CH2-CG2 4.49Å; W22-V340 HydrophobicContact CZ2-CG1 4.4Å; W22-V340 HydrophobicContact CZ2-CG2 4.26Å; W22-V340 HydrophobicContact CZ3-CG2 4.47Å; Q333-V340 HydrophobicContact CB-CB 4.3Å; Q333-V340 PolarHBondContact N-O 2.89Å; Q333-V340 PolarHBondContact O-N 2.76Å; T335-V340 HydrophobicContact CG2-CG2 4.05Å; V340-I342 HydrophobicContact CG1-CG1 4.35Å
341P96.3Very high90.9Very high17 Ų1733.2 Ų33.211%0.1118%0.178CC..EExtended strand (participates in β ladder)trans-73.7130.9171.3-17.732.1000111.6A17 G21 L332 I339A17-P341 HydrophobicContact CB-CB 4.22Å; A17-P341 HydrophobicContact CB-CG 4.37Å; A17-P341 WeakPolarHBondContact CB-O 2.94Å; A17-P341 PolarHBondContact N-O 2.72Å; G21-P341 WeakPolarHBondContact O-CD 3.47Å; L332-P341 HydrophobicContact CD2-CB 4.05Å; L332-P341 HydrophobicContact CD2-CG 4.13Å; I339-P341 WeakPolarHBondContact O-CD 3.27Å
342I97.4Very high89.8Confident0 Ų035.6 Ų35.60%020%0.203CC..EExtended strand (participates in β ladder)trans-123.2108177.6-50.6173000108.2P14 V16 V286 T306 R330 V331 Q333 V340 Y344P14-I342 HydrophobicContact CB-CG2 4.18Å; V16-I342 HydrophobicContact CG2-CG1 4.49Å; V16-I342 HydrophobicContact CG2-CG2 4.37Å; V286-I342 HydrophobicContact CG2-CD1 3.91Å; T306-I342 HydrophobicContact CG2-CD1 3.75Å; R330-I342 WeakPolarHBondContact CA-O 3.36Å; V331-I342 HydrophobicContact CB-CB 4.49Å; V331-I342 PolarHBondContact N-O 3.16Å; V331-I342 PolarHBondContact O-N 2.66Å; Q333-I342 HydrophobicContact CB-CD1 4.19Å; V340-I342 HydrophobicContact CG1-CG1 4.35Å; I342-Y344 HydrophobicContact CB-CE2 4.27Å; I342-Y344 HydrophobicContact CG2-CD2 4.24Å; I342-Y344 HydrophobicContact CG2-CE2 3.55Å
343S97Very high89Confident22 Ų2242.8 Ų42.815%0.15424%0.236CC..EExtended strand (participates in β ladder)trans-91.4123.8-179.9-660000110.5P14 K15 E327P14-S343 CarbonylContact C-O 3.54Å; K15-S343 WeakPolarHBondContact CB-O 3.19Å; K15-S343 PolarHBondContact N-O 2.71Å; K15-S343 PolarHBondContact O-N 3.47Å; E327-S343 WeakPolarHBondContact OE1-CB 3.44Å; E327-S343 PolarHBondContact OE1-OG 3.21Å
344Y97.4Very high88.4Confident0 Ų049 Ų490%027%0.265CS..EExtended strand (participates in β ladder)trans-97.1115.1174-75.4-96.6000108.9T12 P14 M277 V286 C288 C304 E327 V328 V329 V331 I342T12-Y344 HydrophobicContact CG2-CD1 4.22Å; T12-Y344 HydrophobicContact CG2-CG 4.46Å; P14-Y344 HydrophobicContact CB-CD1 4.12Å; P14-Y344 HydrophobicContact CB-CE1 3.64Å; P14-Y344 HydrophobicContact CB-CE2 4.48Å; P14-Y344 HydrophobicContact CG-CE1 4.32Å; M277-Y344 HydrophobicContact CE-CD1 4.2Å; M277-Y344 HydrophobicContact CE-CD2 4.15Å; M277-Y344 HydrophobicContact CE-CE1 3.49Å; M277-Y344 VanDerWaalsContact CE-CE1 3.49Å; M277-Y344 HydrophobicContact CE-CE2 3.43Å; M277-Y344 VanDerWaalsContact CE-CE2 3.43Å; M277-Y344 HydrophobicContact CE-CG 4.5Å; M277-Y344 WeakPolarHBondContact CE-OH 3.25Å; M277-Y344 HydrophobicContact SD-CD2 4.48Å; M277-Y344 HydrophobicContact SD-CE1 4.35Å; M277-Y344 HydrophobicContact SD-CE2 4.3Å; V286-Y344 WeakPolarHBondContact CG1-OH 3.38Å; C288-Y344 HydrophobicContact CB-CD1 4.38Å; C288-Y344 HydrophobicContact CB-CE1 3.85Å; C304-Y344 WeakPolarHBondContact CB-OH 3.44Å; E327-Y344 WeakPolarHBondContact CA-O 3.32Å; V328-Y344 WeakPolarHBondContact CG2-O 3.2Å; V328-Y344 PolarHBondContact N-O 3.21Å; V329-Y344 PolarHBondContact N-O 2.83Å; V329-Y344 WeakPolarHBondContact O-CB 3.4Å; V329-Y344 PolarHBondContact O-N 3.13Å; V331-Y344 HydrophobicContact CG2-CD2 4.44Å; V331-Y344 HydrophobicContact CG2-CE2 4.1Å; I342-Y344 HydrophobicContact CB-CE2 4.27Å; I342-Y344 HydrophobicContact CG2-CD2 4.24Å; I342-Y344 HydrophobicContact CG2-CE2 3.55Å
345Q95.1Very high88.1Confident30 Ų3050.3 Ų50.314%0.1427%0.271CS..EExtended strand (participates in β ladder)trans-117.7140.1-172.2-64.9-177.9-23.500111.1T12 T13 S325 C326 E327 P347T12-Q345 WeakPolarHBondContact CA-O 3.34Å; T13-Q345 PolarHBondContact N-O 2.9Å; T13-Q345 PolarHBondContact O-N 3.33Å; T13-Q345 PolarHBondContact OG1-O 2.8Å; S325-Q345 PolarHBondContact OG-NE2 3.28Å; S325-Q345 VanDerWaalsContact OG-NE2 3.12Å; C326-Q345 VanDerWaalsContact O-CA 3.3Å; C326-Q345 WeakPolarHBondContact O-CA 3.41Å; E327-Q345 HydrophobicContact CB-CG 4.24Å; Q345-P347 WeakPolarHBondContact O-CD 3.42Å
346V94.1Very high88Confident5 Ų551.4 Ų51.43%0.0328%0.276CS..  trans-86.8118.2170.6-178.70000108.7F9 C326 V328 R348 L359F9-V346 HydrophobicContact CD1-CG2 3.95Å; C326-V346 VanDerWaalsContact CB-O 3.22Å; C326-V346 WeakPolarHBondContact CB-O 3.41Å; C326-V346 PolarHBondContact O-N 3.01Å; V328-V346 HydrophobicContact CG1-CG2 3.72Å; V328-V346 HydrophobicContact CG2-CG2 4.05Å; V346-R348 PolarHBondContact O-N 3.36Å; V346-R348 VanDerWaalsContact O-N 3.16Å; V346-L359 HydrophobicContact CB-CD1 3.92Å; V346-L359 HydrophobicContact CB-CD2 4.23Å; V346-L359 HydrophobicContact CG1-CD1 4.33Å; V346-L359 HydrophobicContact CG1-CD2 4.06Å; V346-L359 HydrophobicContact CG2-CD1 4.32Å; V346-L359 HydrophobicContact CG2-CD2 4.12Å
347P87Confident88Confident76 Ų7652.8 Ų52.849%0.49428%0.283SS..  trans-62.1118.6-178.1-23.934.1000112.3N11 T13 Q345N11-P347 WeakPolarHBondContact O-CD 3.23Å; T13-P347 HydrophobicContact CG2-CG 4.12Å; Q345-P347 WeakPolarHBondContact O-CD 3.42Å
348R82.9Confident88Confident90 Ų9052.9 Ų52.934%0.3428%0.278SS..  trans-134.9145.2175.9-63-65.1-175.8153.18.9110.5V346 S350 S351 D358 L359V346-R348 PolarHBondContact O-N 3.36Å; V346-R348 VanDerWaalsContact O-N 3.16Å; R348-S350 PolarHBondContact O-N 3.16Å; R348-S351 WeakPolarHBondContact O-CB 3.39Å; R348-S351 PolarHBondContact O-N 2.89Å; R348-D358 IonicContact CZ-OD2 3.66Å; R348-D358 IonicContact NH1-OD2 2.79Å; R348-D358 IonicContact NH2-OD1 2.71Å; R348-D358 IonicContact NH2-OD2 3.47Å; R348-D358 PolarHBondContact NH2-OD2 3.44Å; R348-L359 HydrophobicContact CG-CD1 4.47Å
349K73Confident87.9Confident223 Ų22352.9 Ų52.997%0.9728%0.278SS*.THydrogen-bonded Turntrans-63-27.7-179.5-70.6-176.2178.6179.60113.6
350S71.1Confident87.7Confident29 Ų2953.3 Ų53.320%0.20328%0.279CS..THydrogen-bonded Turntrans-105.815.9179.251.60000112.9R348 G352 Q353 H356R348-S350 PolarHBondContact O-N 3.16Å; S350-G352 PolarHBondContact O-N 3.33Å; S350-Q353 PolarHBondContact O-N 2.78Å; S350-H356 PolarHBondContact OG-CE1 2.82Å; S350-H356 PolarHBondContact OG-NE2 2.86Å
351S70.3Confident87.5Confident46 Ų4655.8 Ų55.832%0.32230%0.295SS..THydrogen-bonded Turntrans-57.1128.4173.2172.20000109.3S325 R348S325-S351 VanDerWaalsContact C-OG 3.27Å; S325-S351 PolarHBondContact O-OG 2.9Å; R348-S351 WeakPolarHBondContact O-CB 3.39Å; R348-S351 PolarHBondContact O-N 2.89Å
352G75.3Confident87.4Confident50 Ų5058.8 Ų58.852%0.51531%0.311SS..THydrogen-bonded Turntrans91.2-2.1-175.500000115.2I324 S350I324-G352 PolarHBondContact O-N 3.39Å; S350-G352 PolarHBondContact O-N 3.33Å
353Q79.1Confident87.2Confident155 Ų15559.3 Ų59.372%0.72431%0.314SS*.THydrogen-bonded Turntrans-118.9-39.8-176.1-62.9-176.9-2100113.6S350S350-Q353 PolarHBondContact O-N 2.78Å
354E85.8Confident86.9Confident131 Ų13160.3 Ų60.361%0.61232%0.324SS*.SBendtrans-140.1158.1-173.6-65.3-178.4171.300111.6H356E354-H356 PolarHBondContact O-CD2 3.01Å
355F89.4Confident86.7Confident29 Ų2960.8 Ų60.813%0.12733%0.329CS..  trans-78139.8174.1-177-101.5000111.1V323 I324 D357 Y360 L388 H389 P390V323-F355 HydrophobicContact CB-CD2 4.17Å; V323-F355 HydrophobicContact CB-CE2 3.89Å; V323-F355 HydrophobicContact CG2-CD2 3.75Å; V323-F355 HydrophobicContact CG2-CE2 3.71Å; I324-F355 HydrophobicContact CD1-CB 4.12Å; F355-D357 WeakPolarHBondContact CD1-OD1 3.49Å; F355-D357 HydrophobicContact CE1-CB 4.28Å; F355-D357 WeakPolarHBondContact CE1-OD1 3.42Å; F355-Y360 HydrophobicContact CD2-CD2 4.26Å; F355-Y360 HydrophobicContact CE1-CD2 4.5Å; F355-Y360 AromaticContact CE2-CD2 3.53Å; F355-Y360 HydrophobicContact CE2-CD2 3.53Å; F355-Y360 HydrophobicContact CE2-CE2 4.18Å; F355-Y360 HydrophobicContact CE2-CG 4.05Å; F355-Y360 AromaticContact CZ-CD2 3.69Å; F355-Y360 HydrophobicContact CZ-CD2 3.69Å; F355-Y360 AromaticContact CZ-CG 4Å; F355-Y360 HydrophobicContact CZ-CG 4Å; F355-L388 HydrophobicContact CE2-CB 4.45Å; F355-L388 HydrophobicContact CZ-CB 4.43Å; F355-H389 HydrophobicContact CD1-CB 4.11Å; F355-H389 AromaticContact CD1-CD2 3.27Å; F355-H389 WeakPolarHBondContact CD1-CD2 3.29Å; F355-H389 AromaticContact CD1-CG 3.87Å; F355-H389 HydrophobicContact CE1-CB 3.73Å; F355-H389 AromaticContact CE1-CD2 3.67Å; F355-H389 HydrophobicContact CE2-CB 4.41Å; F355-H389 AromaticContact CG-CD2 3.91Å; F355-H389 HydrophobicContact CZ-CB 3.9Å; F355-P390 HydrophobicContact CD2-CG 4.46Å
356H91.3Very high86.5Confident25 Ų2561.7 Ų61.712%0.11634%0.336CS..  trans-110.585.1-177.3-75.3-85.2000111.3C326 S350 E354 D358 L359 Y360C326-H356 PolarHBondContact SG-CD2 2.76Å; S350-H356 PolarHBondContact OG-CE1 2.82Å; S350-H356 PolarHBondContact OG-NE2 2.86Å; E354-H356 PolarHBondContact O-CD2 3.01Å; H356-D358 PolarHBondContact O-N 3.4Å; H356-L359 HydrophobicContact CB-CB 4.42Å; H356-L359 HydrophobicContact CB-CD1 3.97Å; H356-L359 HydrophobicContact CB-CG 4.1Å; H356-L359 PolarHBondContact O-N 3.37Å; H356-Y360 HydrophobicContact CB-CE2 4.48Å; H356-Y360 VanDerWaalsContact O-CD2 3.23Å; H356-Y360 WeakPolarHBondContact O-CD2 3.33Å
357D88.8Confident86.5Confident102 Ų10265.8 Ų65.855%0.54536%0.361SS..THydrogen-bonded Turntrans-52.8-32.1-177.2-66.1-67.9000113.2F355 L359 Y360 H389F355-D357 WeakPolarHBondContact CD1-OD1 3.49Å; F355-D357 HydrophobicContact CE1-CB 4.28Å; F355-D357 WeakPolarHBondContact CE1-OD1 3.42Å; D357-L359 PolarHBondContact O-N 2.78Å; D357-Y360 PolarHBondContact O-N 3.32Å; D357-H389 IonicContact OD1-CD2 3.62Å
358D90.3Very high87Confident77 Ų7764.4 Ų64.441%0.41235%0.353SS..THydrogen-bonded Turntrans-67.6-23-179.576.4-59.9000113.2K8 R348 H356K8-D358 VanDerWaalsContact CD-O 3.23Å; K8-D358 WeakPolarHBondContact CD-O 3.09Å; K8-D358 WeakPolarHBondContact CE-O 3Å; K8-D358 PolarHBondContact NZ-O 3.05Å; R348-D358 IonicContact CZ-OD2 3.66Å; R348-D358 IonicContact NH1-OD2 2.79Å; R348-D358 IonicContact NH2-OD1 2.71Å; R348-D358 IonicContact NH2-OD2 3.47Å; R348-D358 PolarHBondContact NH2-OD2 3.44Å; H356-D358 PolarHBondContact O-N 3.4Å
359L91.7Very high87.6Confident1 Ų161.2 Ų61.21%0.00535%0.345CS..THydrogen-bonded Turntrans-85.8-27178.7-65.9-177.2000113K8 F9 C326 V346 R348 H356 D357 P361K8-L359 HydrophobicContact CB-CD2 4.49Å; K8-L359 HydrophobicContact CD-CD2 4.39Å; K8-L359 HydrophobicContact CG-CD2 4.47Å; F9-L359 HydrophobicContact CE1-CD2 4.26Å; C326-L359 HydrophobicContact CB-CD1 3.98Å; V346-L359 HydrophobicContact CB-CD1 3.92Å; V346-L359 HydrophobicContact CB-CD2 4.23Å; V346-L359 HydrophobicContact CG1-CD1 4.33Å; V346-L359 HydrophobicContact CG1-CD2 4.06Å; V346-L359 HydrophobicContact CG2-CD1 4.32Å; V346-L359 HydrophobicContact CG2-CD2 4.12Å; R348-L359 HydrophobicContact CG-CD1 4.47Å; H356-L359 HydrophobicContact CB-CB 4.42Å; H356-L359 HydrophobicContact CB-CD1 3.97Å; H356-L359 HydrophobicContact CB-CG 4.1Å; H356-L359 PolarHBondContact O-N 3.37Å; D357-L359 PolarHBondContact O-N 2.78Å; L359-P361 VanDerWaalsContact O-CD 3.24Å; L359-P361 WeakPolarHBondContact O-CD 3.23Å
360Y92.8Very high88.7Confident9 Ų951.1 Ų51.14%0.03530%0.302CS..  trans-11886.1-165.1-61.1-67.5000111.3V323 C326 E327 V328 F355 H356 D357 L388V323-Y360 WeakPolarHBondContact CA-OH 3.22Å; V323-Y360 HydrophobicContact CB-CD2 4.3Å; V323-Y360 HydrophobicContact CB-CE1 4.08Å; V323-Y360 HydrophobicContact CB-CE2 3.83Å; V323-Y360 HydrophobicContact CG1-CD1 4.06Å; V323-Y360 HydrophobicContact CG1-CE1 3.71Å; V323-Y360 HydrophobicContact CG1-CE2 4.35Å; V323-Y360 WeakPolarHBondContact O-CE2 3.06Å; V323-Y360 PolarHBondContact O-OH 3.21Å; C326-Y360 WeakPolarHBondContact CA-OH 3.3Å; E327-Y360 PolarHBondContact N-OH 3.46Å; E327-Y360 VanDerWaalsContact O-CE1 3.3Å; E327-Y360 WeakPolarHBondContact O-CE1 3.35Å; E327-Y360 PolarHBondContact O-OH 2.95Å; V328-Y360 HydrophobicContact CG1-CE1 4.18Å; F355-Y360 HydrophobicContact CD2-CD2 4.26Å; F355-Y360 HydrophobicContact CE1-CD2 4.5Å; F355-Y360 AromaticContact CE2-CD2 3.53Å; F355-Y360 HydrophobicContact CE2-CD2 3.53Å; F355-Y360 HydrophobicContact CE2-CE2 4.18Å; F355-Y360 HydrophobicContact CE2-CG 4.05Å; F355-Y360 AromaticContact CZ-CD2 3.69Å; F355-Y360 HydrophobicContact CZ-CD2 3.69Å; F355-Y360 AromaticContact CZ-CG 4Å; F355-Y360 HydrophobicContact CZ-CG 4Å; H356-Y360 HydrophobicContact CB-CE2 4.48Å; H356-Y360 VanDerWaalsContact O-CD2 3.23Å; H356-Y360 WeakPolarHBondContact O-CD2 3.33Å; D357-Y360 PolarHBondContact O-N 3.32Å; Y360-L388 HydrophobicContact CD1-CD1 3.77Å; Y360-L388 HydrophobicContact CG-CD1 4.34Å
361P92.1Very high89.9Confident54 Ų5452.1 Ų52.135%0.35131%0.309SS..  trans-62.3159.416731.1-35.2000110.2D272 L359 T363D272-P361 HydrophobicContact CB-CG 4.03Å; L359-P361 VanDerWaalsContact O-CD 3.24Å; L359-P361 WeakPolarHBondContact O-CD 3.23Å; P361-T363 PolarHBondContact O-N 3.3Å
362D92.6Very high91.1Very high81 Ų8150.1 Ų50.143%0.43330%0.295SS..  trans-60.2132172.2-62-29.4000109.9K385 V386 S387D362-K385 HydrophobicContact CB-CB 3.76Å; D362-K385 HydrophobicContact CB-CD 4.29Å; D362-V386 WeakPolarHBondContact CA-O 3.38Å; D362-S387 WeakPolarHBondContact OD1-CA 3.42Å
363T93Very high92Very high10 Ų1053.2 Ų53.26%0.06130%0.296CS..EExtended strand (participates in β ladder)trans-105.2171.1-174.2-166.90000110.8D272 K318 L319 P361 G365 K385 V386 L388D272-T363 WeakPolarHBondContact OD2-CB 3.26Å; D272-T363 PolarHBondContact OD2-OG1 2.88Å; K318-T363 HydrophobicContact CB-CG2 4.12Å; L319-T363 HydrophobicContact CD2-CG2 4.32Å; P361-T363 PolarHBondContact O-N 3.3Å; T363-G365 PolarHBondContact O-N 3.37Å; T363-K385 CarbonylContact O-C 3.5Å; T363-K385 WeakPolarHBondContact O-CA 3.4Å; T363-V386 HydrophobicContact CG2-CG2 4.08Å; T363-V386 PolarHBondContact N-O 3.28Å; T363-V386 PolarHBondContact O-N 2.71Å; T363-L388 HydrophobicContact CG2-CD1 4.38Å; T363-L388 HydrophobicContact CG2-CD2 4.01Å; T363-L388 HydrophobicContact CG2-CG 3.98Å
364A92Very high92.8Very high44 Ų4449.1 Ų49.136%0.36428%0.277SS..EExtended strand (participates in β ladder)trans-64.5131176.100000110.8V383A364-V383 HydrophobicContact CB-CG1 4.48Å
365G91.9Very high93.3Very high10 Ų1043 Ų4310%0.10325%0.248CC..  trans-75.6-178.7172.800000113.3T363 V383 D384T363-G365 PolarHBondContact O-N 3.37Å; G365-V383 VanDerWaalsContact O-CG1 3.27Å; G365-V383 WeakPolarHBondContact O-CG1 3.48Å; G365-D384 WeakPolarHBondContact CA-O 3.23Å; G365-D384 PolarHBondContact N-O 2.74Å
366T92.4Very high93.6Very high48 Ų4845.3 Ų45.329%0.29426%0.256SS..SBendtrans-101.57.8-179.253.80000113.2F89 L319F89-T366 VanDerWaalsContact CA-O 3.23Å; F89-T366 WeakPolarHBondContact CA-O 3.45Å; F89-T366 WeakPolarHBondContact CB-O 3.39Å; L319-T366 HydrophobicContact CD1-CG2 3.69Å
367T94.4Very high93.7Very high91 Ų9151.4 Ų51.456%0.55828%0.283SS*.SBendtrans-95.4124.2176.9-57.70000109.6V383T367-V383 WeakPolarHBondContact O-CG1 3.38Å
368P96Very high93.9Very high48 Ų4848.5 Ų48.531%0.31228%0.277SS..  trans-63.2140.8179.127.3-34.3000110.6F89 M370F89-P368 HydrophobicContact CD1-CB 4.08Å; F89-P368 HydrophobicContact CD2-CB 3.91Å; F89-P368 HydrophobicContact CE1-CB 4.17Å; F89-P368 HydrophobicContact CE2-CB 4Å; F89-P368 HydrophobicContact CG-CB 3.95Å; F89-P368 HydrophobicContact CG-CG 4.41Å; F89-P368 HydrophobicContact CZ-CB 4.12Å; P368-M370 VanDerWaalsContact C-N 3.32Å
369A96.1Very high94Very high23 Ų2345.6 Ų45.619%0.1926%0.264CS..SBendtrans-75-26.5-178.800000112.5T138 K381 Q382 V383T138-A369 WeakPolarHBondContact O-CB 3.45Å; T138-A369 PolarHBondContact O-N 2.87Å; A369-K381 HydrophobicContact CB-CB 3.85Å; A369-K381 WeakPolarHBondContact O-CD 3.5Å; A369-Q382 WeakPolarHBondContact CB-O 3.32Å; A369-V383 HydrophobicContact CB-CG2 4.2Å
370M96Very high94.1Very high10 Ų1050.1 Ų50.15%0.04929%0.289CS..EExtended strand (participates in β ladder)trans-161.6172.5-178.968.3-164.4111.100111.9S139 S140 P368 E374 W375 G379 K381S139-M370 WeakPolarHBondContact CA-O 3.26Å; S139-M370 PolarHBondContact OG-O 3.23Å; S140-M370 PolarHBondContact N-O 2.93Å; S140-M370 PolarHBondContact OG-O 2.81Å; P368-M370 VanDerWaalsContact C-N 3.32Å; M370-E374 HydrophobicContact CB-CB 4.14Å; M370-E374 HydrophobicContact CB-CG 4.1Å; M370-E374 WeakPolarHBondContact CB-OE2 3.13Å; M370-W375 HydrophobicContact CG-CB 4Å; M370-W375 HydrophobicContact SD-CB 3.67Å; M370-W375 HydrophobicContact SD-CG 4.2Å; M370-G379 VanDerWaalsContact SD-C 3.55Å; M370-K381 HydrophobicContact CB-CD 4.43Å; M370-K381 HydrophobicContact CE-CB 3.88Å; M370-K381 WeakPolarHBondContact CE-O 3.47Å
371S95.9Very high94.1Very high50 Ų5054.8 Ų54.835%0.3531%0.309SS..EExtended strand (participates in β ladder)trans-86.4163.6172.1660000112.5S139 E373 E374 W375S139-S371 PolarHBondContact OG-O 3.07Å; S371-E373 VanDerWaalsContact C-N 3.29Å; S371-E373 PolarHBondContact O-N 3.01Å; S371-E374 PolarHBondContact O-N 3.47Å; S371-E374 WeakPolarHBondContact OG-CB 3.27Å; S371-E374 PolarHBondContact OG-N 3.18Å; S371-W375 PolarHBondContact O-N 2.8Å
372A95.4Very high94.2Very high5 Ų556.8 Ų56.84%0.04131%0.314CS..Hα-helixtrans-52.4-46.1172.700000112.7S139 S140 L142 D155 W375 W376S139-A372 PolarHBondContact OG-N 2.71Å; S140-A372 PolarHBondContact O-N 3.13Å; L142-A372 HydrophobicContact CD1-CB 4.33Å; L142-A372 HydrophobicContact CD2-CB 3.66Å; L142-A372 HydrophobicContact CG-CB 3.58Å; D155-A372 HydrophobicContact CB-CB 4.46Å; A372-W375 PolarHBondContact O-N 3.12Å; A372-W376 WeakPolarHBondContact O-CB 3.23Å; A372-W376 PolarHBondContact O-N 2.94Å
373E94.8Very high94.3Very high115 Ų11553.9 Ų53.954%0.53730%0.299SS..Hα-helixtrans-63.4-43.3179.2-174-176.9-179.900112.2S371 W376 K377S371-E373 VanDerWaalsContact C-N 3.29Å; S371-E373 PolarHBondContact O-N 3.01Å; E373-W376 PolarHBondContact O-N 3.24Å; E373-K377 HydrophobicContact CG-CD 4.37Å; E373-K377 WeakPolarHBondContact O-CG 3.11Å; E373-K377 PolarHBondContact O-N 3.5Å; E373-K377 VanDerWaalsContact O-N 3.09Å; E373-K377 WeakPolarHBondContact OE1-CE 3.4Å; E373-K377 IonicContact OE1-NZ 3.1Å; E373-K377 PolarHBondContact OE1-NZ 3.11Å
374E95.7Very high94.3Very high69 Ų6959.1 Ų59.132%0.32233%0.327SS..Hα-helixtrans-65.9-43.5178.8-177.3177.4-179.100111.6M370 S371 W376 K377 G379 K381M370-E374 HydrophobicContact CB-CB 4.14Å; M370-E374 HydrophobicContact CB-CG 4.1Å; M370-E374 WeakPolarHBondContact CB-OE2 3.13Å; S371-E374 PolarHBondContact O-N 3.47Å; S371-E374 WeakPolarHBondContact OG-CB 3.27Å; S371-E374 PolarHBondContact OG-N 3.18Å; E374-W376 PolarHBondContact O-N 3.04Å; E374-K377 PolarHBondContact O-N 2.99Å; E374-G379 WeakPolarHBondContact O-CA 3.44Å; E374-G379 PolarHBondContact O-N 2.92Å; E374-K381 WeakPolarHBondContact OE1-CE 3.4Å; E374-K381 IonicContact OE1-NZ 3.63Å; E374-K381 PolarHBondContact OE1-NZ 2.87Å; E374-K381 IonicContact OE2-NZ 2.7Å
375W96.3Very high94.4Very high1 Ų163.7 Ų63.70%0.00434%0.338CS..Hα-helixtrans-61.8-44.3176-177.785.8000111.6H136 L142 I153 W178 G182 P199 R200 M370 S371 A372 K377 G378 G379H136-W375 AromaticContact CE1-CD1 3.64Å; H136-W375 AromaticContact CE1-CE2 3.86Å; H136-W375 AromaticContact CE1-NE1 3.36Å; H136-W375 PolarHBondContact CE1-NE1 2.68Å; H136-W375 AromaticContact NE2-CD1 3.94Å; H136-W375 AromaticContact NE2-CE2 3.35Å; H136-W375 VanDerWaalsContact NE2-CE2 3.35Å; H136-W375 AromaticContact NE2-CZ2 3.59Å; H136-W375 AromaticContact NE2-NE1 3.25Å; H136-W375 PolarHBondContact NE2-NE1 3.35Å; L142-W375 HydrophobicContact CD1-CB 4.01Å; L142-W375 HydrophobicContact CD1-CD2 3.63Å; L142-W375 HydrophobicContact CD1-CE3 3.3Å; L142-W375 HydrophobicContact CD1-CG 3.95Å; L142-W375 HydrophobicContact CD1-CZ3 3.97Å; I153-W375 HydrophobicContact CG2-CZ3 4.49Å; W178-W375 HydrophobicContact CH2-CH2 4.13Å; W178-W375 HydrophobicContact CH2-CZ2 4.42Å; W178-W375 HydrophobicContact CZ3-CH2 4.35Å; W178-W375 HydrophobicContact CZ3-CZ2 4.24Å; G182-W375 VanDerWaalsContact O-CZ2 3.22Å; G182-W375 WeakPolarHBondContact O-CZ2 3.48Å; G182-W375 PolarHBondContact O-NE1 3.07Å; P199-W375 HydrophobicContact CB-CH2 4.38Å; P199-W375 HydrophobicContact CG-CH2 4.46Å; R200-W375 WeakPolarHBondContact CD-O 3.49Å; R200-W375 HydrophobicContact CG-CE3 4.3Å; R200-W375 HydrophobicContact CG-CH2 3.8Å; R200-W375 HydrophobicContact CG-CZ2 4.22Å; R200-W375 HydrophobicContact CG-CZ3 3.85Å; R200-W375 PolarHBondContact NH1-O 2.87Å; M370-W375 HydrophobicContact CG-CB 4Å; M370-W375 HydrophobicContact SD-CB 3.67Å; M370-W375 HydrophobicContact SD-CG 4.2Å; S371-W375 PolarHBondContact O-N 2.8Å; A372-W375 PolarHBondContact O-N 3.12Å; W375-K377 VanDerWaalsContact C-N 3.25Å; W375-K377 PolarHBondContact O-N 2.67Å; W375-G378 PolarHBondContact O-N 3.01Å; W375-G379 PolarHBondContact O-N 2.96Å
376W95.7Very high94.5Very high78 Ų7864.5 Ų64.530%0.29534%0.341SS..Hα-helixtrans-62.4-32.5179.3-162.4-102000112.6I153 L163 A164 A372 E373 E374 G378I153-W376 HydrophobicContact CB-CZ3 4.29Å; I153-W376 HydrophobicContact CG2-CZ3 3.89Å; L163-W376 HydrophobicContact CB-CD2 4.23Å; L163-W376 HydrophobicContact CB-CE3 4.06Å; L163-W376 HydrophobicContact CB-CH2 3.72Å; L163-W376 HydrophobicContact CB-CZ2 3.86Å; L163-W376 HydrophobicContact CB-CZ3 3.81Å; L163-W376 HydrophobicContact CD1-CD2 3.9Å; L163-W376 HydrophobicContact CD1-CE3 3.58Å; L163-W376 HydrophobicContact CD1-CG 4.4Å; L163-W376 HydrophobicContact CD1-CZ3 4.03Å; L163-W376 HydrophobicContact CD2-CD2 4.33Å; L163-W376 HydrophobicContact CG-CD2 4.41Å; L163-W376 HydrophobicContact CG-CE3 4.36Å; A164-W376 HydrophobicContact CB-CH2 3.56Å; A164-W376 HydrophobicContact CB-CZ2 4.2Å; A372-W376 WeakPolarHBondContact O-CB 3.23Å; A372-W376 PolarHBondContact O-N 2.94Å; E373-W376 PolarHBondContact O-N 3.24Å; E374-W376 PolarHBondContact O-N 3.04Å; W376-G378 PolarHBondContact O-N 2.55Å
377K94.8Very high94.6Very high154 Ų15463.2 Ų63.267%0.6733%0.334SS*.THydrogen-bonded Turntrans-77.25.1173.8-70.5176.5-173.9172.20114E373 E374 W375E373-K377 HydrophobicContact CG-CD 4.37Å; E373-K377 WeakPolarHBondContact O-CG 3.11Å; E373-K377 PolarHBondContact O-N 3.5Å; E373-K377 VanDerWaalsContact O-N 3.09Å; E373-K377 WeakPolarHBondContact OE1-CE 3.4Å; E373-K377 IonicContact OE1-NZ 3.1Å; E373-K377 PolarHBondContact OE1-NZ 3.11Å; E374-K377 PolarHBondContact O-N 2.99Å; W375-K377 VanDerWaalsContact C-N 3.25Å; W375-K377 PolarHBondContact O-N 2.67Å
378G92.6Very high94.4Very high41 Ų4159 Ų5942%0.42331%0.308SS..THydrogen-bonded Turntrans103.310.1177.100000115W375 W376W375-G378 PolarHBondContact O-N 3.01Å; W376-G378 PolarHBondContact O-N 2.55Å
379G92.2Very high94.2Very high15 Ų1558.3 Ų58.316%0.15530%0.301CS..  trans-60.2137.7173.200000112.4R200 M370 E374 W375R200-G379 PolarHBondContact NH1-O 2.83Å; M370-G379 VanDerWaalsContact SD-C 3.55Å; E374-G379 WeakPolarHBondContact O-CA 3.44Å; E374-G379 PolarHBondContact O-N 2.92Å; W375-G379 PolarHBondContact O-N 2.96Å
380N92.9Very high93.7Very high96 Ų9659.8 Ų59.851%0.51331%0.308SS..  trans-132.926.5-178.7-72.9-39.7000112.6R200 Q382R200-N380 VanDerWaalsContact CZ-OD1 3.25Å; R200-N380 PolarHBondContact NH1-OD1 3.34Å; R200-N380 PolarHBondContact NH2-OD1 2.77Å; N380-Q382 PolarHBondContact O-NE2 3.41Å
381K94.1Very high93.2Very high108 Ų10866.3 Ų66.347%0.4734%0.344SS..  trans-61.5146.6177.4-62.6174.7176.3167.60111.1A369 M370 E374A369-K381 HydrophobicContact CB-CB 3.85Å; A369-K381 WeakPolarHBondContact O-CD 3.5Å; M370-K381 HydrophobicContact CB-CD 4.43Å; M370-K381 HydrophobicContact CE-CB 3.88Å; M370-K381 WeakPolarHBondContact CE-O 3.47Å; E374-K381 WeakPolarHBondContact OE1-CE 3.4Å; E374-K381 IonicContact OE1-NZ 3.63Å; E374-K381 PolarHBondContact OE1-NZ 2.87Å; E374-K381 IonicContact OE2-NZ 2.7Å
382Q94.1Very high92.7Very high96 Ų9670.3 Ų70.345%0.44936%0.355SS..  trans-104.7150.2177.8-61.7-56-54.200109.9D181 A369 N380D181-Q382 PolarHBondContact O-NE2 2.77Å; A369-Q382 WeakPolarHBondContact CB-O 3.32Å; N380-Q382 PolarHBondContact O-NE2 3.41Å
383V94.7Very high91.8Very high19 Ų1973.7 Ų73.712%0.11537%0.366CS..PPolyproline II helixtrans-65137.8177.3173.70000109.2F89 T138 A364 G365 T367 A369 K385F89-V383 HydrophobicContact CE1-CG2 3.78Å; F89-V383 HydrophobicContact CZ-CG2 4.21Å; T138-V383 HydrophobicContact CG2-CG2 4.24Å; A364-V383 HydrophobicContact CB-CG1 4.48Å; G365-V383 VanDerWaalsContact O-CG1 3.27Å; G365-V383 WeakPolarHBondContact O-CG1 3.48Å; T367-V383 WeakPolarHBondContact O-CG1 3.38Å; A369-V383 HydrophobicContact CB-CG2 4.2Å; V383-K385 PolarHBondContact O-N 3.12Å
384D93Very high90.6Very high121 Ų12171.8 Ų71.865%0.64736%0.364SS*.PPolyproline II helixtrans-58.8138.3177.4-74-30.1000110.6G365G365-D384 WeakPolarHBondContact CA-O 3.23Å; G365-D384 PolarHBondContact N-O 2.74Å
385K93.8Very high88.7Confident139 Ų13977.8 Ų77.860%0.60439%0.389SS*.EExtended strand (participates in β ladder)trans-83.2139.6176.3-65.1-167.3173.2-164.30110.8D362 T363 V383D362-K385 HydrophobicContact CB-CB 3.76Å; D362-K385 HydrophobicContact CB-CD 4.29Å; T363-K385 CarbonylContact O-C 3.5Å; T363-K385 WeakPolarHBondContact O-CA 3.4Å; V383-K385 PolarHBondContact O-N 3.12Å
386V94.3Very high86.4Confident27 Ų2783.8 Ų83.816%0.16443%0.428CS..EExtended strand (participates in β ladder)trans-123.6145.9-179.9-60.90000110.8L319 D362 T363 P394L319-V386 HydrophobicContact CD2-CG2 3.9Å; D362-V386 WeakPolarHBondContact CA-O 3.38Å; T363-V386 HydrophobicContact CG2-CG2 4.08Å; T363-V386 PolarHBondContact N-O 3.28Å; T363-V386 PolarHBondContact O-N 2.71Å; V386-P394 HydrophobicContact CB-CG 4.34Å; V386-P394 HydrophobicContact CG1-CG 4.15Å
387S93.2Very high83.7Confident22 Ų2284.9 Ų84.915%0.15445%0.454CS..  trans-78.5138178.7-170.20000111.1D362 H389D362-S387 WeakPolarHBondContact OD1-CA 3.42Å; S387-H389 WeakPolarHBondContact OG-CB 3.37Å; S387-H389 PolarHBondContact OG-N 2.83Å
388L91.3Very high80.6Confident1 Ų182.1 Ų82.11%0.00546%0.459CS..  trans-79.4-8.2171.6-73.7172.3000113.4K318 L319 V323 F355 Y360 T363 R393K318-L388 HydrophobicContact CB-CD1 4.17Å; K318-L388 HydrophobicContact CB-CD2 4.06Å; K318-L388 HydrophobicContact CD-CD1 4.24Å; K318-L388 WeakPolarHBondContact O-CD2 3.34Å; L319-L388 HydrophobicContact CD2-CD2 3.96Å; V323-L388 HydrophobicContact CG1-CB 4.24Å; F355-L388 HydrophobicContact CE2-CB 4.45Å; F355-L388 HydrophobicContact CZ-CB 4.43Å; Y360-L388 HydrophobicContact CD1-CD1 3.77Å; Y360-L388 HydrophobicContact CG-CD1 4.34Å; T363-L388 HydrophobicContact CG2-CD1 4.38Å; T363-L388 HydrophobicContact CG2-CD2 4.01Å; T363-L388 HydrophobicContact CG2-CG 3.98Å; L388-R393 PolarHBondContact O-NE 3.38Å; L388-R393 PolarHBondContact O-NH2 3.03Å
389H90.9Very high77.7Confident34 Ų3489.9 Ų89.916%0.15748%0.482CS..SBendtrans-59.2123.3178.3-172.2-61.7000110.4F355 D357 S387 D391 K392 R393F355-H389 HydrophobicContact CD1-CB 4.11Å; F355-H389 AromaticContact CD1-CD2 3.27Å; F355-H389 WeakPolarHBondContact CD1-CD2 3.29Å; F355-H389 AromaticContact CD1-CG 3.87Å; F355-H389 HydrophobicContact CE1-CB 3.73Å; F355-H389 AromaticContact CE1-CD2 3.67Å; F355-H389 HydrophobicContact CE2-CB 4.41Å; F355-H389 AromaticContact CG-CD2 3.91Å; F355-H389 HydrophobicContact CZ-CB 3.9Å; D357-H389 IonicContact OD1-CD2 3.62Å; S387-H389 WeakPolarHBondContact OG-CB 3.37Å; S387-H389 PolarHBondContact OG-N 2.83Å; H389-D391 VanDerWaalsContact C-N 3.3Å; H389-D391 IonicContact CE1-OD2 2.94Å; H389-D391 PolarHBondContact CE1-OD2 3.48Å; H389-D391 PolarHBondContact ND1-N 3.37Å; H389-D391 IonicContact ND1-OD2 3.09Å; H389-D391 PolarHBondContact O-N 3.09Å; H389-D391 VanDerWaalsContact O-N 3.12Å; H389-K392 HydrophobicContact CB-CB 4.16Å; H389-K392 HydrophobicContact CB-CD 4.11Å; H389-K392 HydrophobicContact CB-CG 4.21Å; H389-K392 PolarHBondContact O-N 3Å; H389-R393 WeakPolarHBondContact O-CG 3.15Å; H389-R393 PolarHBondContact O-N 3.11Å; H389-R393 VanDerWaalsContact O-N 3.14Å
390P87Confident74.6Confident54 Ų5498.3 Ų98.335%0.35152%0.517SS..G310 helixtrans-49.5-44.4-172.6-30.435.1000114.7V323 I324 F355 K392V323-P390 HydrophobicContact CG2-CG 4.19Å; I324-P390 HydrophobicContact CD1-CG 3.96Å; I324-P390 HydrophobicContact CG1-CG 4.35Å; F355-P390 HydrophobicContact CD2-CG 4.46Å; P390-K392 VanDerWaalsContact C-N 3.31Å; P390-K392 PolarHBondContact O-N 3.23Å
391D84.8Confident71.3Confident148 Ų14899.6 Ų99.679%0.79153%0.528SS*.G310 helixtrans-73.8-16180-57.1-38.7000115.2H389H389-D391 VanDerWaalsContact C-N 3.3Å; H389-D391 IonicContact CE1-OD2 2.94Å; H389-D391 PolarHBondContact CE1-OD2 3.48Å; H389-D391 PolarHBondContact ND1-N 3.37Å; H389-D391 IonicContact ND1-OD2 3.09Å; H389-D391 PolarHBondContact O-N 3.09Å; H389-D391 VanDerWaalsContact O-N 3.12Å
392K84.5Confident68.2Low133 Ų133100.4 Ų100.458%0.57855%0.545SS*.G310 helixtrans-107.5-0.6-177.1-57.5179-175166.90112.6H389 P390H389-K392 HydrophobicContact CB-CB 4.16Å; H389-K392 HydrophobicContact CB-CD 4.11Å; H389-K392 HydrophobicContact CB-CG 4.21Å; H389-K392 PolarHBondContact O-N 3Å; P390-K392 VanDerWaalsContact C-N 3.31Å; P390-K392 PolarHBondContact O-N 3.23Å
393R78.3Confident65.1Low76 Ų76102.4 Ų102.429%0.28756%0.563SS.*SBendtrans-62.7137.3179.4-74-179.1-175.9-157.7-1.4109.9L319 L321 L388 H389 K395L319-R393 PolarHBondContact O-NH1 2.94Å; L321-R393 PolarHBondContact O-NH2 3.31Å; L388-R393 PolarHBondContact O-NE 3.38Å; L388-R393 PolarHBondContact O-NH2 3.03Å; H389-R393 WeakPolarHBondContact O-CG 3.15Å; H389-R393 PolarHBondContact O-N 3.11Å; H389-R393 VanDerWaalsContact O-N 3.14Å; R393-K395 PolarHBondContact O-N 2.84Å
394P67.9Low61.8Low75 Ų75110.6 Ų110.649%0.48760%0.597SS.*PPolyproline II helixtrans-59.2126.4173.721.8-29.4000109.6V386V386-P394 HydrophobicContact CB-CG 4.34Å; V386-P394 HydrophobicContact CG1-CG 4.15Å
395K56.9Low58.7Low195 Ų195114.9 Ų114.985%0.84861%0.61SS**PPolyproline II helixtrans-72.9140.6175.1-68.3-179-179.6177.70108.9R393 A397R393-K395 PolarHBondContact O-N 2.84Å; K395-A397 PolarHBondContact O-N 2.86Å
396P48.5Very low55.5Low128 Ų128117 Ų11783%0.83162%0.622SS**PPolyproline II helixtrans-55.1127.8174.7-19.529000109.7A398P396-A398 PolarHBondContact O-N 3.32Å
397A37.7Very low52.3Low101 Ų101123.7 Ų123.784%0.83566%0.656SS**PPolyproline II helixtrans-59.4127.617400000109.1K395 K399K395-A397 PolarHBondContact O-N 2.86Å; A397-K399 PolarHBondContact O-N 2.95Å
398A29.7Very low49.2Very low95 Ų95128.7 Ų128.779%0.78569%0.688SS**PPolyproline II helixtrans-58.7130.6175.800000109.8P396 Q400P396-A398 PolarHBondContact O-N 3.32Å; A398-Q400 PolarHBondContact O-N 2.85Å; A398-Q400 VanDerWaalsContact O-N 3.16Å
399K31.6Very low46.2Very low204 Ų204140.8 Ų140.889%0.88773%0.734SS**  trans-34.7113-178.2-66.8176.5176.4-179.10112.6A397 T401A397-K399 PolarHBondContact O-N 2.95Å; K399-T401 PolarHBondContact O-N 2.78Å
400Q27Very low43Very low193 Ų193143 Ų14390%0.90277%0.766SS**  trans-71.3112.9159.2-73.2-175.73.600107.7A398A398-Q400 PolarHBondContact O-N 2.85Å; A398-Q400 VanDerWaalsContact O-N 3.16Å
401T23.9Very low40Very low122 Ų122144.1 Ų144.175%0.74879%0.787SS**PPolyproline II helixtrans-55.3138.8170.125.20000110.7K399 V403K399-T401 PolarHBondContact O-N 2.78Å; T401-V403 PolarHBondContact O-N 2.93Å
402P30.2Very low37.2Very low126 Ų126142.2 Ų142.282%0.81879%0.786SS**PPolyproline II helixtrans-66.9125.1178.37.8-0.4000110.1K404P402-K404 PolarHBondContact O-N 2.55Å
403V27.1Very low34.4Very low138 Ų138144 Ų14484%0.83679%0.793SS**PPolyproline II helixtrans-61.1117.5171.5178.10000108.3T401 K405T401-V403 PolarHBondContact O-N 2.93Å; V403-K405 PolarHBondContact O-N 3.34Å
404K26.2Very low31.9Very low191 Ų191147.1 Ų147.183%0.8381%0.811SS**PPolyproline II helixtrans-58.5122.5169.5-78.8179.8174.7178.40109.1P402 E406P402-K404 PolarHBondContact O-N 2.55Å; K404-E406 PolarHBondContact O-N 2.71Å
405K28.6Very low29.9Very low210 Ų210150.9 Ų150.991%0.91383%0.827SS**  trans-63.8110161.2-92.4177.5173.11730108.5V403V403-K405 PolarHBondContact O-N 3.34Å
406E25.7Very low28.4Very low184 Ų184150 Ų15086%0.8683%0.826SS**PPolyproline II helixtrans-88.9131.9160.6-79.2-173.3161.800110.1K404K404-E406 PolarHBondContact O-N 2.71Å
407L27.3Very low27.9Very low168 Ų168147.9 Ų147.988%0.8881%0.812SS**PPolyproline II helixtrans-71.4140.4170.7-78.1140.9000110.1
408P28.4Very low27.4Very low127 Ų127152 Ų15283%0.82581%0.814SS**PPolyproline II helixtrans-84.8129.5177.731.6-29.3000111.5
409R27Very low27.3Very low255 Ų255151.3 Ų151.396%0.96282%0.816SS**  trans-113.8111.8157.9-87.3-174175.3-172.9-0.1109.6
410G24.7Very low26.9Very low81 Ų81147.4 Ų147.484%0.83581%0.813SS**  trans65.3113131.700000121.4
411G24.7Very low26.8Very low77 Ų77142.8 Ų142.879%0.79480%0.802SS**  trans83.7143147.200000115.9
412S24.6Very low26.8Very low108 Ų108143.1 Ų143.176%0.75580%0.804SS**  cis-177.8140.81.244.20000107.9
413K26.3Very low26.6Very low171 Ų171142 Ų14274%0.74380%0.799SS**  trans59.6147.1155.8-67.9175162.6-109.40117.3
414E25.3Very low26.6Very low140 Ų140140.6 Ų140.665%0.65480%0.795SS**  cis-166.3166.43-117.5158.6-171.800105.8
415D26.6Very low26.5Very low154 Ų154136.9 Ų136.982%0.82479%0.793SS**  trans83.7113.1159.8-59.4-18.7000122.1
416Q24.3Very low27.1Very low178 Ų178132.2 Ų132.283%0.83279%0.785SS**  trans-91.6-174.2157.9-92.7-162.215.900109.1
417P38Very low27.2Very low83 Ų83131.1 Ų131.154%0.53978%0.784SS.*  cis-136.1-177.3-22.120.94000113.6
418H28.8Very low27.1Very low188 Ų188127.6 Ų127.687%0.8777%0.773SS**  trans115.3128144.2-64.2-59.4000117.6
419G26.4Very low27Very low80 Ų80127.9 Ų127.983%0.82577%0.773SS**  trans151.3101.6153.100000115.7
420C24.6Very low27.4Very low121 Ų121121.1 Ų121.182%0.81876%0.762SS**  trans-66.1137.1179.5-1360000114.8
421S23.8Very low27.5Very low96 Ų96122.4 Ų122.467%0.67176%0.758SS**  58.4144125.6-49.80000125.2
422T24.8Very low27.9Very low130 Ų130123.7 Ų123.780%0.79876%0.755SS**  trans98.2112.1147.566.20000121.8
423S25.2Very low28Very low101 Ų101125 Ų12571%0.70676%0.759SS**  84.1119.7121.769.40000122.8
424S26.8Very low28.1Very low110 Ų110121.4 Ų121.477%0.76976%0.761SS**  74.7123.7129.261.20000122
425S24.6Very low28Very low113 Ų113119.4 Ų119.479%0.7977%0.768SS**  trans-48.5-172162.3-28.10000115.3
426P41.2Very low28.5Very low112 Ų112117.5 Ų117.573%0.72776%0.764SS**  cis-142.1-178.3-3.133.6-9.8000116.8
427L26.8Very low28.5Very low160 Ų160113.7 Ų113.784%0.83876%0.757SS**  trans30.7137.8151.9-97.271.5000121.3
428S26.3Very low27.9Very low95 Ų95121.1 Ų121.166%0.66477%0.774SS**  178.6145.980-550000113.8
429T25.4Very low27.8Very low132 Ų132117.7 Ų117.781%0.8177%0.771SS**  trans57.2172.5140.657.30000121.1
430P37Very low28.9Very low113 Ų113119.3 Ų119.373%0.73477%0.768SS**  cis-140.5167.75.432.2-7.6000119.7
431S26.2Very low28.9Very low109 Ų109119.3 Ų119.376%0.76277%0.769SS**  trans28.1132.7136-43.70000125.9
432S31.8Very low29.1Very low104 Ų104119.4 Ų119.473%0.72777%0.769SS**  127.8129.8111670000121.1
433T27.9Very low29.2Very low136 Ų136119.1 Ų119.183%0.83477%0.768SS**  trans89.9124.3136.245.10000126
434A27.2Very low29.3Very low95 Ų95120 Ų12079%0.78577%0.773SS**  111.7103124.700000121.7
435A24.2Very low29.1Very low97 Ų97118 Ų11880%0.80277%0.771SS**  32.6167.7126.500000123.1
436P36.1Very low29.2Very low114 Ų114121 Ų12174%0.7478%0.777SS**  cis-146.8163.612.341.3-19.6000120.8
437S26.1Very low28.5Very low98 Ų98121.5 Ų121.569%0.68578%0.783SS**  trans55.4129.3136.472.30000125.6
438R25.4Very low28.5Very low240 Ų240119.3 Ų119.391%0.90678%0.781SS**  171.6137.7101-89.5-178.2-179.4-141.10.4112.7
439S26.7Very low28.5Very low115 Ų115118.2 Ų118.280%0.80478%0.784SS**  trans-121.8-168.3164.6-44.50000107.5
440P48.6Very low28.5Very low115 Ų115121.5 Ų121.575%0.74779%0.788SS**  cis-141.7-173.4-5.136.8-14.5000114.2
441S25Very low28.2Very low120 Ų120124.4 Ų124.484%0.83980%0.797SS**  154.4151.7114.2560000117
442S26.8Very low28.2Very low98 Ų98124.7 Ų124.769%0.68580%0.796SS**  trans-80.5167.8-171.645.70000117.1
443T27.7Very low27.9Very low125 Ų125124.2 Ų124.277%0.76779%0.792SS**  163.1133.4110.143.40000115
444S26.5Very low27.9Very low118 Ų118123.3 Ų123.383%0.82579%0.789SS**  trans34.6141.1138.668.70000124.3
445G24.2Very low28.2Very low69 Ų69123 Ų12371%0.71178%0.781SS**  trans147.4106.9131.900000119.3
446L26Very low28.4Very low177 Ų177125.7 Ų125.793%0.92778%0.777SS**  trans81.1119.6137.8-58.9171000122.4
447S26.2Very low28.1Very low121 Ų121124.2 Ų124.285%0.84677%0.769SS**  trans-36.9140.1155.1-44.70000117.2
448S26.1Very low28.5Very low115 Ų115124.1 Ų124.180%0.80476%0.764SS**  trans-159.1126133.264.70000109.6
449G27.6Very low28.8Very low71 Ų71120.3 Ų120.373%0.73275%0.754SS**  trans-74.1153.8-168.200000115.3
450F25.8Very low29Very low201 Ų201120 Ų12088%0.88275%0.748SS**  trans-140.4120146-88.2-83.9000107.5P452F450-P452 WeakPolarHBondContact O-CD 3.47Å
451L29.2Very low28.5Very low175 Ų175120.7 Ų120.792%0.91674%0.744SS**  trans-71.4137.3161.1-77.6160000108.3
452P27.3Very low28.8Very low114 Ų114120 Ų12074%0.7473%0.728SS**  trans-116.1140.8143.715.82.9000111F450F450-P452 WeakPolarHBondContact O-CD 3.47Å
453S25.3Very low29.1Very low94 Ų94122.4 Ų122.466%0.65773%0.733SS**  trans-51.8156.7-179.7-48.70000114.6S455S453-S455 VanDerWaalsContact C-N 3.26Å; S453-S455 PolarHBondContact O-N 3.09Å
454P28Very low29.4Very low118 Ų118124.7 Ų124.777%0.76674%0.736SS**THydrogen-bonded Turntrans-774.5-165.1-8.725.3000115.9
455S33.7Very low30.1Very low89 Ų89126 Ų12662%0.62273%0.734SS**THydrogen-bonded Turntrans-100.9-4.9-162.954.80000116S453S453-S455 VanDerWaalsContact C-N 3.26Å; S453-S455 PolarHBondContact O-N 3.09Å
456Q27.8Very low31.2Very low153 Ų153124.6 Ų124.672%0.71572%0.719SS**SBendtrans-104.2-23.2-176.7-70.5-171.5-12.400114.8V458 T460Q456-V458 PolarHBondContact O-N 2.75Å; Q456-T460 PolarHBondContact O-OG1 3.41Å
457S29.6Very low32.9Very low82 Ų82119.4 Ų119.457%0.57370%0.696SS**Hα-helixtrans-76.3-22.5-174.6560000114.3
458V34.7Very low35Very low97 Ų97117.9 Ų117.959%0.58868%0.682SS**Hα-helixtrans-76.3-32.8179.4-176.10000112Q456 T460Q456-V458 PolarHBondContact O-N 2.75Å; V458-T460 VanDerWaalsContact C-N 3.32Å; V458-T460 PolarHBondContact O-N 2.72Å
459K31.5Very low37.8Very low159 Ų159112.9 Ų112.969%0.69165%0.646SS**Hα-helixtrans-71-23.9-179.8-74.5-170.9174.2-172.30113.9
460T32.1Very low40.6Very low109 Ų109114.1 Ų114.167%0.66963%0.631SS**Hα-helixtrans-83.6-19.8-173.2-40.70000112.6Q456 V458Q456-T460 PolarHBondContact O-OG1 3.41Å; V458-T460 VanDerWaalsContact C-N 3.32Å; V458-T460 PolarHBondContact O-N 2.72Å
461I37.2Very low43.8Very low129 Ų129104.5 Ų104.566%0.66259%0.589SS**Hα-helixtrans-90.8-27.6-179.7-62.9175.9000112.4N463I461-N463 VanDerWaalsContact C-N 3.26Å; I461-N463 PolarHBondContact O-N 2.87Å
462Q31.6Very low46.5Very low107 Ų107101.1 Ų101.150%0.557%0.565SS.*Hα-helixtrans-66.8-22.8177.8-81177.7-4600113.8M464Q462-M464 VanDerWaalsContact C-N 3.31Å; Q462-M464 PolarHBondContact O-N 3.09Å
463N31.9Very low49.2Very low148 Ų148100.3 Ų100.379%0.79155%0.55SS**THydrogen-bonded Turntrans-75.3-10.7-176.3-79.81000115I461I461-N463 VanDerWaalsContact C-N 3.26Å; I461-N463 PolarHBondContact O-N 2.87Å
464M34.2Very low52.4Low172 Ų17296 Ų9685%0.84752%0.52SS*.THydrogen-bonded Turntrans-100.2-12.6-178.2-69.2-144.9-65.300115.2Q462Q462-M464 VanDerWaalsContact C-N 3.31Å; Q462-M464 PolarHBondContact O-N 3.09Å
465L42.9Very low55.2Low147 Ų14795.6 Ų95.677%0.7751%0.508SS*.THydrogen-bonded Turntrans-1254-174.4-74164.2000114.1
466G46.8Very low58Low38 Ų3892.4 Ų92.439%0.39249%0.489SS..  trans70.1166.1-16900000112.3T468G466-T468 PolarHBondContact O-N 3.39Å
467P60.5Low60.9Low69 Ų6987.1 Ų87.145%0.44847%0.472SS..PPolyproline II helixtrans-65.8119.7177.524.3-29.2000110.3P763 I766P467-P763 HydrophobicContact CG-CG 4.06Å; P467-I766 HydrophobicContact CB-CD1 4.12Å; P467-I766 HydrophobicContact CG-CD1 4.42Å
468T70.9Confident63.9Low89 Ų8985.7 Ų85.755%0.54646%0.46SS..PPolyproline II helixtrans-97.1123.1176.460.50000110.4G466G466-T468 PolarHBondContact O-N 3.39Å
469S84.2Confident66.6Low9 Ų984.1 Ų84.16%0.06345%0.446CS..PPolyproline II helixtrans-63.8135.8173.31750000112F471 R472 E757S469-F471 PolarHBondContact O-N 2.7Å; S469-F471 WeakPolarHBondContact OG-CA 3.49Å; S469-F471 WeakPolarHBondContact OG-CB 3.3Å; S469-F471 PolarHBondContact OG-N 3.39Å; S469-R472 VanDerWaalsContact O-CB 3.28Å; S469-R472 WeakPolarHBondContact O-CB 3.34Å; S469-R472 PolarHBondContact O-N 3.46Å; S469-R472 PolarHBondContact OG-N 2.84Å; S469-E757 WeakPolarHBondContact CA-OE2 3.33Å; S469-E757 WeakPolarHBondContact CB-OE2 3.23Å; S469-E757 PolarHBondContact OG-OE2 3.16Å
470K87.9Confident69.4Low97 Ų9783.3 Ų83.342%0.42245%0.445SS..THydrogen-bonded Turntrans-69.3-12.3167.966.4-175.2175.5-177.50112.9D824K470-D824 PolarHBondContact NZ-O 2.88Å
471F91.7Very high72.1Confident0 Ų087.3 Ų87.30%045%0.448CS..THydrogen-bonded Turntrans-102.43.9176.5-50.1-72.3000113S469 H473 I474 T740 V742 E757 I795 V813 V825S469-F471 PolarHBondContact O-N 2.7Å; S469-F471 WeakPolarHBondContact OG-CA 3.49Å; S469-F471 WeakPolarHBondContact OG-CB 3.3Å; S469-F471 PolarHBondContact OG-N 3.39Å; F471-H473 PolarHBondContact O-N 2.81Å; F471-I474 WeakPolarHBondContact O-CB 3.3Å; F471-I474 PolarHBondContact O-N 2.92Å; F471-T740 HydrophobicContact CE1-CG2 3.77Å; F471-T740 WeakPolarHBondContact CE2-O 3.23Å; F471-T740 VanDerWaalsContact CZ-CB 3.43Å; F471-T740 HydrophobicContact CZ-CG2 3.65Å; F471-V742 HydrophobicContact CB-CG2 4.01Å; F471-V742 HydrophobicContact CD1-CG2 4.17Å; F471-V742 HydrophobicContact CD2-CG2 3.58Å; F471-V742 HydrophobicContact CE2-CG2 4.02Å; F471-V742 HydrophobicContact CG-CG2 3.65Å; F471-V742 HydrophobicContact CZ-CG2 4.48Å; F471-E757 HydrophobicContact CD2-CB 4.42Å; F471-E757 HydrophobicContact CD2-CG 4.17Å; F471-I795 HydrophobicContact CD1-CD1 3.83Å; F471-I795 HydrophobicContact CE1-CD1 4.22Å; F471-I795 HydrophobicContact CE1-CG2 4.43Å; F471-V813 HydrophobicContact CD1-CG2 3.65Å; F471-V813 HydrophobicContact CE1-CG2 4.2Å; F471-V825 HydrophobicContact CE1-CG1 4.27Å
472R86.2Confident74.7Confident104 Ų10485.2 Ų85.239%0.39244%0.438SS..THydrogen-bonded Turntrans-46.9-39.9-177.4-178.6179.1-178.489-1.7113.4S469 S769S469-R472 VanDerWaalsContact O-CB 3.28Å; S469-R472 WeakPolarHBondContact O-CB 3.34Å; S469-R472 PolarHBondContact O-N 3.46Å; S469-R472 PolarHBondContact OG-N 2.84Å; R472-S769 PolarHBondContact O-N 2.85Å; R472-S769 PolarHBondContact O-OG 3.14Å; R472-S769 VanDerWaalsContact O-OG 3.1Å
473H85.1Confident77.6Confident96 Ų9685.2 Ų85.244%0.44444%0.436SS..THydrogen-bonded Turntrans-101.228.9-177.6-60.2-61.7000113.6F471 Q475 P814F471-H473 PolarHBondContact O-N 2.81Å; H473-Q475 PolarHBondContact O-N 2.77Å; H473-P814 HydrophobicContact CB-CG 4.33Å; H473-P814 WeakPolarHBondContact O-CD 3.26Å; H473-P814 WeakPolarHBondContact O-CG 3.46Å
474I91.1Very high80.7Confident3 Ų379 Ų792%0.01540%0.403CS..  trans-52.1137.4173.2-165.3179.6000110.5F471 I755 C768 S769 I795 F811 R812F471-I474 WeakPolarHBondContact O-CB 3.3Å; F471-I474 PolarHBondContact O-N 2.92Å; I474-I755 HydrophobicContact CD1-CD1 4.17Å; I474-I755 HydrophobicContact CD1-CG2 4.14Å; I474-I755 HydrophobicContact CG2-CB 4.42Å; I474-I755 HydrophobicContact CG2-CD1 3.82Å; I474-I755 HydrophobicContact CG2-CG2 4.07Å; I474-C768 HydrophobicContact CG2-CB 3.82Å; I474-S769 WeakPolarHBondContact CG2-O 3.3Å; I474-S769 WeakPolarHBondContact O-CB 3.44Å; I474-I795 HydrophobicContact CD1-CD1 3.46Å; I474-I795 VanDerWaalsContact CD1-CD1 3.46Å; I474-I795 HydrophobicContact CD1-CG1 4Å; I474-I795 HydrophobicContact CG1-CD1 4.13Å; I474-I795 HydrophobicContact CG1-CG1 4.46Å; I474-F811 HydrophobicContact CD1-CB 3.98Å; I474-F811 HydrophobicContact CD1-CD1 4.33Å; I474-F811 HydrophobicContact CG1-CB 4.28Å; I474-R812 CarbonylContact C-O 3.59Å; I474-R812 WeakPolarHBondContact CA-O 3.41Å
475Q88.6Confident83.7Confident110 Ų11071.2 Ų71.251%0.51436%0.364SS..EExtended strand (participates in β ladder)trans-120.5115.2-179.1-69177.2-7.300109.2H473 F811 R812 P814H473-Q475 PolarHBondContact O-N 2.77Å; Q475-F811 CarbonylContact O-C 3.28Å; Q475-F811 WeakPolarHBondContact O-CA 3.4Å; Q475-R812 PolarHBondContact N-O 2.95Å; Q475-R812 PolarHBondContact O-N 2.69Å; Q475-P814 HydrophobicContact CG-CG 4.26Å
476G91.3Very high86.2Confident22 Ų2265.3 Ų65.323%0.22733%0.334CS..EExtended strand (participates in β ladder)trans-83.9133.1166.700000110.5F771 A810G476-F771 VanDerWaalsContact C-CD2 3.47Å; G476-F771 VanDerWaalsContact O-CD2 3.26Å; G476-F771 WeakPolarHBondContact O-CD2 3.3Å; G476-A810 CarbonylContact C-O 3.45Å; G476-A810 WeakPolarHBondContact CA-O 3.32Å
477A88.6Confident88.4Confident42 Ų4265.3 Ų65.335%0.34733%0.325SS..EExtended strand (participates in β ladder)trans-140130.2175.300000110.8M479 V809 A810A477-M479 PolarHBondContact O-N 3.27Å; A477-V809 WeakPolarHBondContact O-CA 3.47Å; A477-A810 PolarHBondContact N-O 3.12Å; A477-A810 PolarHBondContact O-N 3.04Å
478V92.2Very high90Very high53 Ų5362.2 Ų62.232%0.32131%0.305SS..EExtended strand (participates in β ladder)trans-66.4129.3170.1-175.70000108.3F771 M800 E807 V809V478-F771 HydrophobicContact CG2-CE2 4.4Å; V478-F771 HydrophobicContact CG2-CZ 3.86Å; V478-M800 HydrophobicContact CG2-CE 4.19Å; V478-E807 HydrophobicContact CG1-CB 4.04Å; V478-V809 HydrophobicContact CG2-CG2 4.31Å
479M91.3Very high90.9Very high63 Ų6363.9 Ų63.931%0.3130%0.301SS..PPolyproline II helixtrans-68.7164.4178.5-63.4-174.277.400110.9A477 H484 P808 A810A477-M479 PolarHBondContact O-N 3.27Å; M479-H484 PolarHBondContact O-NE2 3.41Å; M479-P808 HydrophobicContact CB-CB 4.08Å; M479-P808 WeakPolarHBondContact CB-O 3.5Å; M479-P808 HydrophobicContact CG-CB 3.96Å; M479-P808 PolarHBondContact N-O 2.61Å; M479-P808 HydrophobicContact SD-CB 3.52Å; M479-P808 VanDerWaalsContact SD-CB 3.52Å; M479-A810 HydrophobicContact CG-CB 4.46Å
480H90.9Very high91.1Very high142 Ų14268.6 Ų68.666%0.65733%0.326SS*.PPolyproline II helixtrans-58.4149.6-178.3-174.3-90.4000112.2D482 K483 H484H480-D482 VanDerWaalsContact CB-OD1 3.3Å; H480-D482 WeakPolarHBondContact CB-OD1 3.44Å; H480-D482 IonicContact CE1-OD1 3.42Å; H480-D482 IonicContact CG-OD1 3.24Å; H480-D482 VanDerWaalsContact ND1-CG 3.29Å; H480-D482 PolarHBondContact ND1-N 2.78Å; H480-D482 IonicContact ND1-OD1 3.56Å; H480-D482 PolarHBondContact ND1-OD1 2.84Å; H480-D482 PolarHBondContact O-N 3.34Å; H480-D482 VanDerWaalsContact O-N 3.12Å; H480-K483 WeakPolarHBondContact O-CB 3.48Å; H480-K483 PolarHBondContact O-N 3.26Å; H480-H484 PolarHBondContact O-CD2 3.35Å; H480-H484 PolarHBondContact O-NE2 2.7Å
481R89.8Confident91.2Very high193 Ų19364.7 Ų64.773%0.72831%0.309SS*.G310 helixtrans-62.3-21.6-170.8-172.5175.5174176.5-0.3114.2K483 H484R481-K483 PolarHBondContact O-N 3.25Å; R481-H484 WeakPolarHBondContact O-CB 3.4Å; R481-H484 PolarHBondContact O-N 2.86Å; R481-H484 VanDerWaalsContact O-N 3.14Å
482D91.6Very high90.9Very high85 Ų8566.4 Ų66.446%0.45532%0.318SS..G310 helixtrans-64.5-18.8173.272.2-41.7000113.1H480 P528H480-D482 VanDerWaalsContact CB-OD1 3.3Å; H480-D482 WeakPolarHBondContact CB-OD1 3.44Å; H480-D482 IonicContact CE1-OD1 3.42Å; H480-D482 IonicContact CG-OD1 3.24Å; H480-D482 VanDerWaalsContact ND1-CG 3.29Å; H480-D482 PolarHBondContact ND1-N 2.78Å; H480-D482 IonicContact ND1-OD1 3.56Å; H480-D482 PolarHBondContact ND1-OD1 2.84Å; H480-D482 PolarHBondContact O-N 3.34Å; H480-D482 VanDerWaalsContact O-N 3.12Å; D482-P528 VanDerWaalsContact O-CB 3.3Å; D482-P528 WeakPolarHBondContact O-CB 3.42Å; D482-P528 WeakPolarHBondContact O-CG 3.42Å
483K93Very high90.4Very high107 Ų10765.4 Ų65.447%0.46532%0.32SS..G310 helixtrans-92.1-2.6175.3-54.4-56.2-179.3-175.10113.5H480 R481 P808H480-K483 WeakPolarHBondContact O-CB 3.48Å; H480-K483 PolarHBondContact O-N 3.26Å; R481-K483 PolarHBondContact O-N 3.25Å; K483-P808 HydrophobicContact CB-CG 4.03Å
484H95.6Very high89.9Confident19 Ų1966.7 Ų66.79%0.08834%0.335CS..  trans-85.7141.6-173.6-62.5-174.4000111M479 H480 R481 T486 G529 I806M479-H484 PolarHBondContact O-NE2 3.41Å; H480-H484 PolarHBondContact O-CD2 3.35Å; H480-H484 PolarHBondContact O-NE2 2.7Å; R481-H484 WeakPolarHBondContact O-CB 3.4Å; R481-H484 PolarHBondContact O-N 2.86Å; R481-H484 VanDerWaalsContact O-N 3.14Å; H484-T486 HydrophobicContact CB-CG2 3.7Å; H484-G529 PolarHBondContact O-N 3.06Å; H484-I806 WeakPolarHBondContact CA-O 2.97Å
485I97.1Very high89.4Confident8 Ų867.6 Ų67.64%0.04134%0.341CS..EExtended strand (participates in β ladder)trans-92.4121.1161.8-62.5163000106.3I488 F523 Q531 T805 I806I485-I488 HydrophobicContact CG2-CD1 4.06Å; I485-I488 HydrophobicContact CG2-CG1 4.11Å; I485-F523 HydrophobicContact CD1-CB 3.81Å; I485-F523 HydrophobicContact CD1-CG 4.35Å; I485-F523 HydrophobicContact CG2-CD1 4.11Å; I485-F523 HydrophobicContact CG2-CE1 4.32Å; I485-F523 HydrophobicContact CG2-CG 4.24Å; I485-Q531 HydrophobicContact CG2-CG 3.74Å; I485-T805 CarbonylContact O-C 3.58Å; I485-T805 WeakPolarHBondContact O-CA 3.29Å; I485-I806 HydrophobicContact CB-CB 4.22Å; I485-I806 HydrophobicContact CB-CD1 4.36Å; I485-I806 HydrophobicContact CD1-CD1 4.17Å; I485-I806 HydrophobicContact CG2-CD1 4.43Å; I485-I806 PolarHBondContact N-O 3.5Å; I485-I806 PolarHBondContact O-N 3.13Å
486T95.9Very high89.3Confident22 Ų2263.9 Ų63.914%0.13533%0.326CS..EExtended strand (participates in β ladder)trans-126.4167.1-172.265.30000112.1H484 I488 G529 R530 Q531 T805H484-T486 HydrophobicContact CB-CG2 3.7Å; T486-I488 VanDerWaalsContact C-N 3.33Å; T486-G529 PolarHBondContact N-O 3.22Å; T486-G529 PolarHBondContact OG1-O 3.37Å; T486-R530 VanDerWaalsContact OG1-CA 3.25Å; T486-R530 WeakPolarHBondContact OG1-CA 3.41Å; T486-Q531 WeakPolarHBondContact O-CB 3.34Å; T486-Q531 WeakPolarHBondContact O-CG 3.45Å; T486-Q531 PolarHBondContact O-N 2.82Å; T486-T805 HydrophobicContact CG2-CG2 3.82Å
487N93.8Very high89Confident39 Ų3964.8 Ų64.821%0.20934%0.335CS..  trans63.636.4-177.8-167.244.1000113.1R489 R530 Q531 D533 T804N487-R489 PolarHBondContact O-N 3.4Å; N487-R530 HydrophobicContact CB-CG 3.68Å; N487-R530 PolarHBondContact ND2-NH2 2.7Å; N487-Q531 PolarHBondContact ND2-O 2.85Å; N487-D533 PolarHBondContact ND2-OD1 3.46Å; N487-T804 PolarHBondContact N-O 2.96Å; N487-T804 VanDerWaalsContact N-O 3.14Å
488I92.8Very high89Confident4 Ų463.9 Ų63.92%0.02132%0.324CS..  trans-75.6119.7172.8-49.7170.8000108.2I485 T486 L491 F523 L801 T804 I806I485-I488 HydrophobicContact CG2-CD1 4.06Å; I485-I488 HydrophobicContact CG2-CG1 4.11Å; T486-I488 VanDerWaalsContact C-N 3.33Å; I488-L491 HydrophobicContact CB-CD2 4.38Å; I488-L491 HydrophobicContact CG2-CD1 4.48Å; I488-L491 HydrophobicContact CG2-CD2 3.4Å; I488-L491 HydrophobicContact CG2-CG 3.93Å; I488-F523 HydrophobicContact CD1-CE2 4.07Å; I488-F523 HydrophobicContact CD1-CZ 4.39Å; I488-F523 HydrophobicContact CG1-CE2 4.22Å; I488-F523 HydrophobicContact CG1-CZ 4.04Å; I488-F523 HydrophobicContact CG2-CE2 4.07Å; I488-F523 HydrophobicContact CG2-CZ 3.92Å; I488-L801 HydrophobicContact CD1-CD1 4.45Å; I488-T804 PolarHBondContact N-O 3.18Å; I488-I806 HydrophobicContact CD1-CB 4.41Å; I488-I806 HydrophobicContact CD1-CD1 3.53Å; I488-I806 HydrophobicContact CD1-CG1 3.55Å
489R89.7Confident89Confident124 Ų12461.4 Ų61.447%0.46831%0.309SS..  trans-104.1156.7-175.4-65.9179.8174.9-162.4-7.7111.2N487 L491 D533N487-R489 PolarHBondContact O-N 3.4Å; R489-L491 VanDerWaalsContact C-N 3.27Å; R489-L491 PolarHBondContact O-N 2.63Å; R489-D533 IonicContact CZ-OD1 3.75Å; R489-D533 IonicContact NE-OD1 3.45Å; R489-D533 PolarHBondContact NH1-O 3Å; R489-D533 IonicContact NH1-OD1 3.53Å; R489-D533 VanDerWaalsContact NH2-CG 3.31Å; R489-D533 IonicContact NH2-OD1 2.67Å; R489-D533 PolarHBondContact NH2-OD1 2.99Å
490N88.7Confident89Confident108 Ų10860.9 Ų60.958%0.57831%0.308SS*.SBendtrans54.339.4174.2-54.1-34000113.3L513 A514 I515N490-L513 CarbonylContact O-C 3.39Å; N490-L513 WeakPolarHBondContact O-CA 3.16Å; N490-L513 WeakPolarHBondContact O-CB 3.27Å; N490-A514 PolarHBondContact O-N 2.74Å; N490-I515 HydrophobicContact CB-CG1 4.35Å
491L89.6Confident89.1Confident14 Ų1454.4 Ų54.47%0.07328%0.279CS..BIsolated β-bridgetrans-61.2138.7174.4-72.4-173.1000111I488 R489 L493 V511 L513 L801 T802 K803I488-L491 HydrophobicContact CB-CD2 4.38Å; I488-L491 HydrophobicContact CG2-CD1 4.48Å; I488-L491 HydrophobicContact CG2-CD2 3.4Å; I488-L491 HydrophobicContact CG2-CG 3.93Å; R489-L491 VanDerWaalsContact C-N 3.27Å; R489-L491 PolarHBondContact O-N 2.63Å; L491-L493 HydrophobicContact CB-CD2 4.12Å; L491-L493 PolarHBondContact O-N 2.8Å; L491-L493 VanDerWaalsContact O-N 3.15Å; L491-V511 HydrophobicContact CD2-CB 4.48Å; L491-V511 HydrophobicContact CD2-CG1 3.32Å; L491-L513 HydrophobicContact CD2-CD2 4.32Å; L491-L801 HydrophobicContact CD1-CD1 3.95Å; L491-L801 HydrophobicContact CD1-CG 4.42Å; L491-T802 WeakPolarHBondContact CD1-O 3.35Å; L491-K803 WeakPolarHBondContact CD1-O 3.31Å
492N85.3Confident89.3Confident37 Ų3745.4 Ų45.420%0.19825%0.245CC..  trans-71.7108.4169.4-167.7-33.9000109.6T494 P512N492-T494 VanDerWaalsContact C-N 3.34Å; N492-T494 PolarHBondContact OD1-N 3.01Å; N492-T494 PolarHBondContact OD1-OG1 3.07Å; N492-P512 HydrophobicContact CB-CB 4.12Å; N492-P512 HydrophobicContact CB-CG 4.25Å; N492-P512 WeakPolarHBondContact CB-O 3.3Å; N492-P512 PolarHBondContact N-O 2.97Å
493L75.7Confident89.5Confident82 Ų8242.2 Ų42.243%0.42923%0.229SC..  trans-85.9-4.9-176.4-57.4-177.8000113.5L491 K778L491-L493 HydrophobicContact CB-CD2 4.12Å; L491-L493 PolarHBondContact O-N 2.8Å; L491-L493 VanDerWaalsContact O-N 3.15Å; L493-K778 PolarHBondContact O-NZ 3.45Å
494T74.8Confident89.7Confident123 Ų12338.1 Ų38.176%0.75521%0.213SC*.  trans-127.339.4-166.457.30000113.2N492N492-T494 VanDerWaalsContact C-N 3.34Å; N492-T494 PolarHBondContact OD1-N 3.01Å; N492-T494 PolarHBondContact OD1-OG1 3.07Å
495T80.4Confident89.7Confident22 Ų2237.6 Ų37.614%0.13521%0.211CC..  trans-67146.9174.748.50000111.6P512 K748T495-P512 HydrophobicContact CG2-CG 3.86Å; T495-K748 PolarHBondContact O-NZ 3.41Å; T495-K748 PolarHBondContact OG1-NZ 2.75Å
496P86.8Confident89.5Confident33 Ų3340.1 Ų40.121%0.21422%0.22CC..  trans-52.2153.8179.6-27.735.8000113.8E498 C499 K748P496-E498 PolarHBondContact O-N 3.17Å; P496-C499 HydrophobicContact CB-CB 4.49Å; P496-C499 PolarHBondContact O-N 3.12Å; P496-C499 VanDerWaalsContact O-N 3.09Å; P496-K748 PolarHBondContact O-NZ 3.32Å
497G85.2Confident89.4Confident40 Ų4042.8 Ų42.841%0.41223%0.231SC..THydrogen-bonded Turntrans-63.3-26.1-177.500000113.7R684G497-R684 VanDerWaalsContact O-CZ 3.27Å; G497-R684 PolarHBondContact O-NE 3.16Å; G497-R684 VanDerWaalsContact O-NE 3.14Å; G497-R684 PolarHBondContact O-NH2 3.39Å
498E89.1Confident89.5Confident23 Ų2341 Ų4111%0.10722%0.221CC..THydrogen-bonded Turntrans-82.3-13.9178.6-56.977.7-170.900113P496 Q637 F639 R684P496-E498 PolarHBondContact O-N 3.17Å; E498-Q637 PolarHBondContact OE1-NE2 3.34Å; E498-F639 WeakPolarHBondContact CG-O 3.25Å; E498-R684 PolarHBondContact O-NH1 2.83Å; E498-R684 PolarHBondContact O-NH2 3.2Å
499C91.5Very high89.7Confident2 Ų240.8 Ų40.81%0.01422%0.22CC..SBendtrans-92.1141.1176.6-179.40000110.3P496 G501 A546 D547 R684 K748P496-C499 HydrophobicContact CB-CB 4.49Å; P496-C499 PolarHBondContact O-N 3.12Å; P496-C499 VanDerWaalsContact O-N 3.09Å; C499-G501 PolarHBondContact O-N 3.26Å; C499-G501 PolarHBondContact SG-N 3.39Å; C499-G501 VanDerWaalsContact SG-N 3.37Å; C499-A546 WeakPolarHBondContact CB-O 3.5Å; C499-D547 PolarHBondContact SG-OD1 3.08Å; C499-R684 PolarHBondContact O-NH2 2.83Å; C499-K748 WeakPolarHBondContact O-CE 3.38Å; C499-K748 PolarHBondContact O-NZ 3.22Å
500D91.8Very high90.1Very high52 Ų5234.9 Ų34.928%0.27820%0.198SC..  trans-74.1-9179.1-58.6-12.5000112F502 K599 R684D500-F502 VanDerWaalsContact C-N 3.28Å; D500-F502 PolarHBondContact O-N 2.96Å; D500-K599 IonicContact OD2-NZ 3.7Å; D500-R684 IonicContact OD1-CZ 2.73Å; D500-R684 IonicContact OD1-NH1 2.97Å; D500-R684 PolarHBondContact OD1-NH1 2.63Å; D500-R684 IonicContact OD1-NH2 2.96Å; D500-R684 PolarHBondContact OD1-NH2 3.43Å
501G92.1Very high90.4Very high5 Ų529.8 Ų29.85%0.05217%0.171CC..SBendtrans91-33.9173.600000113.7C499 P512 F548C499-G501 PolarHBondContact O-N 3.26Å; C499-G501 PolarHBondContact SG-N 3.39Å; C499-G501 VanDerWaalsContact SG-N 3.37Å; G501-P512 WeakPolarHBondContact O-CD 3.3Å; G501-P512 VanDerWaalsContact O-CG 3.26Å; G501-P512 WeakPolarHBondContact O-CG 3.16Å; G501-F548 WeakPolarHBondContact O-CZ 3.35Å
502F95.9Very high90.6Very high4 Ų429.3 Ų29.32%0.01817%0.168CC..  trans-157.7159.5173.179.1-65.1000109.5D500 V509 A510 V511 A781 L799 L801D500-F502 VanDerWaalsContact C-N 3.28Å; D500-F502 PolarHBondContact O-N 2.96Å; F502-V509 HydrophobicContact CD2-CG1 3.69Å; F502-V509 HydrophobicContact CE2-CG1 4.13Å; F502-A510 WeakPolarHBondContact CB-O 3.43Å; F502-V511 HydrophobicContact CB-CG2 4.32Å; F502-A781 HydrophobicContact CD2-CB 4.3Å; F502-A781 HydrophobicContact CE1-CB 3.9Å; F502-A781 HydrophobicContact CE2-CB 3.63Å; F502-A781 HydrophobicContact CZ-CB 3.4Å; F502-L799 HydrophobicContact CE2-CB 4.24Å; F502-L799 VanDerWaalsContact CZ-O 3.23Å; F502-L799 WeakPolarHBondContact CZ-O 3.33Å; F502-L801 HydrophobicContact CB-CD2 3.87Å; F502-L801 HydrophobicContact CD1-CB 3.81Å; F502-L801 HydrophobicContact CD1-CD2 3.84Å; F502-L801 HydrophobicContact CD1-CG 4.49Å; F502-L801 HydrophobicContact CD2-CB 4.32Å; F502-L801 HydrophobicContact CD2-CD2 4.5Å; F502-L801 HydrophobicContact CE1-CB 3.68Å; F502-L801 HydrophobicContact CE2-CB 4.17Å; F502-L801 HydrophobicContact CG-CB 4.13Å; F502-L801 HydrophobicContact CG-CD2 3.81Å; F502-L801 HydrophobicContact CZ-CB 3.85Å
503C95.7Very high91Very high18 Ų1828.2 Ų28.212%0.12216%0.162CC..EExtended strand (participates in β ladder)trans-137.2148.8179.966.40000112A510 F548 W550C503-A510 PolarHBondContact N-O 3.04Å; C503-A510 PolarHBondContact O-N 2.7Å; C503-F548 HydrophobicContact CB-CE2 4.41Å; C503-F548 WeakPolarHBondContact SG-CD2 3.41Å; C503-W550 PolarHBondContact O-NE1 3.36Å
504V96.6Very high91.7Very high21 Ų2127.4 Ų27.413%0.12717%0.168CC..EExtended strand (participates in β ladder)trans-126.9147.5-174.266.40000110.3R508 V509 A781 F782 L783 L799V504-R508 WeakPolarHBondContact CA-O 3.49Å; V504-R508 WeakPolarHBondContact CG2-O 3.23Å; V504-V509 HydrophobicContact CG2-CG2 4.12Å; V504-A781 HydrophobicContact CB-CB 4.33Å; V504-A781 HydrophobicContact CG1-CB 3.66Å; V504-F782 WeakPolarHBondContact CG1-O 3.38Å; V504-L783 HydrophobicContact CG1-CD2 4.19Å; V504-L783 HydrophobicContact CG2-CD2 3.52Å; V504-L799 HydrophobicContact CB-CD1 4.28Å; V504-L799 HydrophobicContact CG2-CD1 3.5Å; V504-L799 HydrophobicContact CG2-CG 4.24Å
505N94.8Very high92.3Very high9 Ų924.4 Ų24.45%0.04815%0.147CC..  trans-128.8-173.7162.572.229.1000109.6Q507 R508 R525 W550 T555N505-Q507 PolarHBondContact O-N 3.3Å; N505-Q507 VanDerWaalsContact O-N 3.11Å; N505-Q507 PolarHBondContact OD1-N 3.15Å; N505-R508 PolarHBondContact N-O 3.3Å; N505-R508 PolarHBondContact OD1-N 3.02Å; N505-R525 VanDerWaalsContact O-CD 3.26Å; N505-R525 WeakPolarHBondContact O-CD 3.43Å; N505-W550 HydrophobicContact CB-CB 4.25Å; N505-W550 HydrophobicContact CB-CG 4.07Å; N505-W550 VanDerWaalsContact ND2-CD2 3.33Å; N505-T555 WeakPolarHBondContact ND2-CA 3.18Å; N505-T555 PolarHBondContact ND2-O 2.72Å
506R92.8Very high92.5Very high60 Ų6027.6 Ų27.623%0.22618%0.175CC..SBendtrans-59.5-24.2-178.6-75.2-174.7174.4151.91.9114.9R525 P784 T786 E787 W833R506-R525 VanDerWaalsContact C-NH1 3.35Å; R506-R525 PolarHBondContact O-NH1 3.22Å; R506-P784 HydrophobicContact CG-CG 3.35Å; R506-P784 VanDerWaalsContact NE-CG 3.25Å; R506-T786 PolarHBondContact NE-OG1 2.9Å; R506-T786 PolarHBondContact NH2-OG1 3.49Å; R506-E787 IonicContact NE-OE1 3.72Å; R506-W833 VanDerWaalsContact CZ-CD2 3.5Å; R506-W833 VanDerWaalsContact NH1-CG 3.31Å; R506-W833 VanDerWaalsContact NH2-CD2 3.26Å
507Q94.9Very high92.4Very high78 Ų7826.9 Ų26.936%0.36417%0.174SC..SBendtrans-109-31.3-175.1-66174.2-5.900111.8N505 R525 T555N505-Q507 PolarHBondContact O-N 3.3Å; N505-Q507 VanDerWaalsContact O-N 3.11Å; N505-Q507 PolarHBondContact OD1-N 3.15Å; Q507-R525 WeakPolarHBondContact O-CB 3.49Å; Q507-R525 WeakPolarHBondContact O-CG 3.43Å; Q507-R525 PolarHBondContact O-N 3.13Å; Q507-T555 PolarHBondContact OE1-OG1 2.85Å
508R95.6Very high92.6Very high1 Ų125.2 Ų25.20%0.00416%0.156CC..EExtended strand (participates in β ladder)trans-141.6155.9-159.7-71.1165.7-176.5-174.6-7114.5V504 N505 V522 F523 E524 W550 H556 V572 P573V504-R508 WeakPolarHBondContact CA-O 3.49Å; V504-R508 WeakPolarHBondContact CG2-O 3.23Å; N505-R508 PolarHBondContact N-O 3.3Å; N505-R508 PolarHBondContact OD1-N 3.02Å; R508-V522 HydrophobicContact CB-CG1 3.96Å; R508-V522 HydrophobicContact CG-CG1 4.03Å; R508-F523 CarbonylContact C-O 3.47Å; R508-F523 VanDerWaalsContact CA-O 3.22Å; R508-F523 WeakPolarHBondContact CA-O 3.45Å; R508-E524 WeakPolarHBondContact CG-OE2 3.35Å; R508-E524 IonicContact CZ-OE1 3.76Å; R508-E524 IonicContact NE-OE1 2.8Å; R508-E524 PolarHBondContact NE-OE1 3.14Å; R508-E524 IonicContact NE-OE2 3.85Å; R508-E524 PolarHBondContact NE-OE2 3.01Å; R508-E524 IonicContact NH2-OE1 3Å; R508-E524 PolarHBondContact NH2-OE1 3.41Å; R508-W550 HydrophobicContact CB-CH2 4.26Å; R508-W550 HydrophobicContact CB-CZ2 3.87Å; R508-H556 PolarHBondContact NH1-ND1 3.02Å; R508-H556 VanDerWaalsContact NH1-ND1 3.1Å; R508-V572 PolarHBondContact NH1-O 2.71Å; R508-P573 VanDerWaalsContact CZ-O 3.3Å; R508-P573 PolarHBondContact NH1-O 3.44Å; R508-P573 VanDerWaalsContact NH1-O 3.16Å; R508-P573 PolarHBondContact NH2-O 3.48Å
509V96.9Very high92.9Very high0 Ų025.7 Ų25.70%016%0.158CC..EExtended strand (participates in β ladder)trans-121.4124.4171-164.90000108.8F502 V504 V511 V522 F523 R525 L799 I806F502-V509 HydrophobicContact CD2-CG1 3.69Å; F502-V509 HydrophobicContact CE2-CG1 4.13Å; V504-V509 HydrophobicContact CG2-CG2 4.12Å; V509-V511 HydrophobicContact CG1-CG2 3.95Å; V509-V522 CarbonylContact O-C 3.52Å; V509-V522 WeakPolarHBondContact O-CA 3.14Å; V509-F523 PolarHBondContact N-O 3.22Å; V509-F523 PolarHBondContact O-N 2.84Å; V509-R525 HydrophobicContact CG2-CG 4.01Å; V509-L799 HydrophobicContact CG2-CD1 3.38Å; V509-I806 HydrophobicContact CB-CD1 4.2Å; V509-I806 HydrophobicContact CG1-CD1 3.86Å
510A97.2Very high93.2Very high0 Ų025.6 Ų25.60%016%0.158CC..EExtended strand (participates in β ladder)trans-102128.6173.400000109.7F502 C503 I520 V521 V522 F548 W550 L558F502-A510 WeakPolarHBondContact CB-O 3.43Å; C503-A510 PolarHBondContact N-O 3.04Å; C503-A510 PolarHBondContact O-N 2.7Å; A510-I520 HydrophobicContact CB-CG2 3.95Å; A510-V521 WeakPolarHBondContact CA-O 3.09Å; A510-V522 HydrophobicContact CB-CG2 4.42Å; A510-F548 HydrophobicContact CB-CD2 4.38Å; A510-F548 HydrophobicContact CB-CE2 4.16Å; A510-W550 HydrophobicContact CB-CZ2 3.7Å; A510-L558 HydrophobicContact CB-CD1 4.24Å; A510-L558 HydrophobicContact CB-CD2 4.16Å
511V96Very high93.4Very high1 Ų123.2 Ų23.21%0.00615%0.145CC..EExtended strand (participates in β ladder)trans-133.8129.2-176.2-1690000110.7L491 F502 V509 I520 V521 F523 L801 I806L491-V511 HydrophobicContact CD2-CB 4.48Å; L491-V511 HydrophobicContact CD2-CG1 3.32Å; F502-V511 HydrophobicContact CB-CG2 4.32Å; V509-V511 HydrophobicContact CG1-CG2 3.95Å; V511-I520 CarbonylContact O-C 3.58Å; V511-I520 WeakPolarHBondContact O-CA 3.17Å; V511-V521 HydrophobicContact CB-CG1 3.94Å; V511-V521 PolarHBondContact N-O 2.89Å; V511-V521 WeakPolarHBondContact O-CG1 3.35Å; V511-V521 PolarHBondContact O-N 3.16Å; V511-F523 HydrophobicContact CG2-CD2 4.24Å; V511-F523 HydrophobicContact CG2-CE2 4.22Å; V511-L801 HydrophobicContact CG1-CD1 4.3Å; V511-L801 HydrophobicContact CG1-CD2 3.9Å; V511-I806 HydrophobicContact CG2-CD1 4.06Å
512P94.5Very high93.7Very high4 Ų423.6 Ų23.63%0.02615%0.146CC..EExtended strand (participates in β ladder)trans-79.2139.8179.830.1-30.5000110.7N492 T495 G501 F548N492-P512 HydrophobicContact CB-CB 4.12Å; N492-P512 HydrophobicContact CB-CG 4.25Å; N492-P512 WeakPolarHBondContact CB-O 3.3Å; N492-P512 PolarHBondContact N-O 2.97Å; T495-P512 HydrophobicContact CG2-CG 3.86Å; G501-P512 WeakPolarHBondContact O-CD 3.3Å; G501-P512 VanDerWaalsContact O-CG 3.26Å; G501-P512 WeakPolarHBondContact O-CG 3.16Å; P512-F548 HydrophobicContact CG-CE1 4.1Å; P512-F548 HydrophobicContact CG-CZ 3.97Å
513L93.1Very high93.7Very high14 Ų1423.9 Ų23.97%0.07315%0.148CC..BIsolated β-bridgetrans-102.7149.8177.8-57.1-175.1000111.2N490 L491 I515 Q519 V521 T538N490-L513 CarbonylContact O-C 3.39Å; N490-L513 WeakPolarHBondContact O-CA 3.16Å; N490-L513 WeakPolarHBondContact O-CB 3.27Å; L491-L513 HydrophobicContact CD2-CD2 4.32Å; L513-I515 HydrophobicContact CB-CB 4.46Å; L513-I515 HydrophobicContact CB-CD1 4.04Å; L513-I515 HydrophobicContact CB-CG1 4.02Å; L513-I515 HydrophobicContact CD1-CD1 3.76Å; L513-I515 PolarHBondContact O-N 3.27Å; L513-Q519 PolarHBondContact N-O 3.28Å; L513-V521 HydrophobicContact CD1-CB 4.15Å; L513-V521 HydrophobicContact CD1-CG1 4.41Å; L513-V521 HydrophobicContact CD2-CB 4.41Å; L513-V521 HydrophobicContact CD2-CG1 3.78Å; L513-V521 HydrophobicContact CG-CB 4.31Å; L513-V521 HydrophobicContact CG-CG1 4.14Å; L513-T538 HydrophobicContact CD1-CG2 3.84Å
514A90.1Very high93.6Very high65 Ų6524.9 Ų24.954%0.53715%0.151SC..SBendtrans-77.347.7171.100000111N490N490-A514 PolarHBondContact O-N 2.74Å
515I87.1Confident93.5Very high61 Ų6127.1 Ų27.131%0.31316%0.157SC..SBendtrans-116.5143.2178.3-56.6173.1000108N490 L513 G518 Q519N490-I515 HydrophobicContact CB-CG1 4.35Å; L513-I515 HydrophobicContact CB-CB 4.46Å; L513-I515 HydrophobicContact CB-CD1 4.04Å; L513-I515 HydrophobicContact CB-CG1 4.02Å; L513-I515 HydrophobicContact CD1-CD1 3.76Å; L513-I515 PolarHBondContact O-N 3.27Å; I515-G518 PolarHBondContact O-N 3.24Å; I515-Q519 HydrophobicContact CB-CB 4.37Å; I515-Q519 HydrophobicContact CB-CG 4.42Å; I515-Q519 HydrophobicContact CG2-CG 4.34Å; I515-Q519 VanDerWaalsContact CG2-OE1 3.3Å
516A85.1Confident93.4Very high89 Ų8931.8 Ų31.874%0.73619%0.19SC*.THydrogen-bonded Turntrans-52.5143.6178.300000111.7
517G83.8Confident93.2Very high18 Ų1830.7 Ų30.719%0.18620%0.197CC..THydrogen-bonded Turntrans81.717.9-179.200000114.9Q519 N541 S542 V543G517-Q519 PolarHBondContact O-N 3.23Å; G517-N541 CarbonylContact O-C 3.56Å; G517-N541 PolarHBondContact O-N 2.89Å; G517-S542 CarbonylContact O-C 3.54Å; G517-S542 WeakPolarHBondContact O-CA 3.38Å; G517-S542 PolarHBondContact O-N 2.79Å; G517-V543 PolarHBondContact O-N 2.85Å
518G91Very high93.2Very high4 Ų429.4 Ų29.44%0.04120%0.196CC..THydrogen-bonded Turntrans57.650.4173.200000113.4I515 N541 V543 V545I515-G518 PolarHBondContact O-N 3.24Å; G518-N541 VanDerWaalsContact O-CB 3.23Å; G518-N541 WeakPolarHBondContact O-CB 3.43Å; G518-V543 VanDerWaalsContact CA-O 3.3Å; G518-V543 WeakPolarHBondContact CA-O 3.19Å; G518-V545 WeakPolarHBondContact O-CG2 3.23Å
519Q95.4Very high93.1Very high33 Ų3330.7 Ų30.715%0.15421%0.21CC..EExtended strand (participates in β ladder)trans-68.8140.2-178.5-68.1-172-17.600111.8L513 I515 G517 T538 I539L513-Q519 PolarHBondContact N-O 3.28Å; I515-Q519 HydrophobicContact CB-CB 4.37Å; I515-Q519 HydrophobicContact CB-CG 4.42Å; I515-Q519 HydrophobicContact CG2-CG 4.34Å; I515-Q519 VanDerWaalsContact CG2-OE1 3.3Å; G517-Q519 PolarHBondContact O-N 3.23Å; Q519-T538 HydrophobicContact CB-CG2 4.25Å; Q519-I539 CarbonylContact C-O 3.6Å; Q519-I539 VanDerWaalsContact CA-O 3.27Å; Q519-I539 WeakPolarHBondContact CA-O 3.47Å
520I96.9Very high93Very high0 Ų038 Ų380%024%0.237CC..EExtended strand (participates in β ladder)trans-121.5123.8176.6-58173.5000108.3A510 V511 T538 I539 V545 F548 L558 V560A510-I520 HydrophobicContact CB-CG2 3.95Å; V511-I520 CarbonylContact O-C 3.58Å; V511-I520 WeakPolarHBondContact O-CA 3.17Å; I520-T538 CarbonylContact O-C 3.52Å; I520-T538 VanDerWaalsContact O-CA 3.29Å; I520-T538 WeakPolarHBondContact O-CA 3.42Å; I520-T538 WeakPolarHBondContact O-CB 3.3Å; I520-I539 HydrophobicContact CB-CB 4.32Å; I520-I539 PolarHBondContact N-O 3.5Å; I520-I539 PolarHBondContact O-N 2.67Å; I520-V545 HydrophobicContact CD1-CG1 4.35Å; I520-V545 HydrophobicContact CD1-CG2 3.84Å; I520-V545 HydrophobicContact CG1-CG2 3.91Å; I520-F548 HydrophobicContact CD1-CG 4.41Å; I520-L558 HydrophobicContact CD1-CD2 4.29Å; I520-L558 HydrophobicContact CG2-CD2 4.36Å; I520-V560 HydrophobicContact CD1-CB 4.37Å; I520-V560 HydrophobicContact CD1-CG1 3.75Å; I520-V560 HydrophobicContact CD1-CG2 3.58Å
521V96.4Very high92.9Very high3 Ų339.5 Ų39.52%0.01824%0.244CC..EExtended strand (participates in β ladder)trans-86.9145.2169.765.10000109.8A510 V511 L513 F523 L536 T538A510-V521 WeakPolarHBondContact CA-O 3.09Å; V511-V521 HydrophobicContact CB-CG1 3.94Å; V511-V521 PolarHBondContact N-O 2.89Å; V511-V521 WeakPolarHBondContact O-CG1 3.35Å; V511-V521 PolarHBondContact O-N 3.16Å; L513-V521 HydrophobicContact CD1-CB 4.15Å; L513-V521 HydrophobicContact CD1-CG1 4.41Å; L513-V521 HydrophobicContact CD2-CB 4.41Å; L513-V521 HydrophobicContact CD2-CG1 3.78Å; L513-V521 HydrophobicContact CG-CB 4.31Å; L513-V521 HydrophobicContact CG-CG1 4.14Å; V521-F523 HydrophobicContact CB-CE2 4.4Å; V521-F523 HydrophobicContact CB-CZ 4.39Å; V521-F523 HydrophobicContact CG1-CD2 4.24Å; V521-F523 HydrophobicContact CG1-CE2 3.43Å; V521-F523 VanDerWaalsContact CG1-CE2 3.43Å; V521-F523 HydrophobicContact CG1-CZ 3.71Å; V521-F523 HydrophobicContact CG2-CE1 3.99Å; V521-F523 HydrophobicContact CG2-CE2 4.07Å; V521-F523 HydrophobicContact CG2-CZ 3.73Å; V521-L536 HydrophobicContact CG2-CB 4Å; V521-L536 HydrophobicContact CG2-CD1 3.89Å; V521-T538 HydrophobicContact CB-CG2 4.32Å
522V97.1Very high92.6Very high12 Ų1242.4 Ų42.47%0.07326%0.263CS..EExtended strand (participates in β ladder)trans-121.1119.8175.7-178.90000109R508 V509 A510 I539 W550 V572 L577R508-V522 HydrophobicContact CB-CG1 3.96Å; R508-V522 HydrophobicContact CG-CG1 4.03Å; V509-V522 CarbonylContact O-C 3.52Å; V509-V522 WeakPolarHBondContact O-CA 3.14Å; A510-V522 HydrophobicContact CB-CG2 4.42Å; V522-I539 HydrophobicContact CG2-CD1 4.04Å; V522-W550 HydrophobicContact CG1-CH2 4.01Å; V522-W550 HydrophobicContact CG1-CZ2 4.05Å; V522-W550 HydrophobicContact CG2-CH2 4.36Å; V522-W550 HydrophobicContact CG2-CZ2 4.48Å; V522-V572 HydrophobicContact CG1-CG1 4.27Å; V522-V572 HydrophobicContact CG2-CG2 4.48Å; V522-L577 HydrophobicContact CB-CD1 3.87Å; V522-L577 HydrophobicContact CB-CG 4.15Å; V522-L577 HydrophobicContact CG2-CD1 3.86Å; V522-L577 HydrophobicContact CG2-CG 4.43Å
523F96.2Very high92.3Very high10 Ų1045.8 Ų45.84%0.04428%0.281CS..EExtended strand (participates in β ladder)trans-101.2138.7175.7-60.5-73.4000111I485 I488 R508 V509 V511 V521 Q531 L536 I806I485-F523 HydrophobicContact CD1-CB 3.81Å; I485-F523 HydrophobicContact CD1-CG 4.35Å; I485-F523 HydrophobicContact CG2-CD1 4.11Å; I485-F523 HydrophobicContact CG2-CE1 4.32Å; I485-F523 HydrophobicContact CG2-CG 4.24Å; I488-F523 HydrophobicContact CD1-CE2 4.07Å; I488-F523 HydrophobicContact CD1-CZ 4.39Å; I488-F523 HydrophobicContact CG1-CE2 4.22Å; I488-F523 HydrophobicContact CG1-CZ 4.04Å; I488-F523 HydrophobicContact CG2-CE2 4.07Å; I488-F523 HydrophobicContact CG2-CZ 3.92Å; R508-F523 CarbonylContact C-O 3.47Å; R508-F523 VanDerWaalsContact CA-O 3.22Å; R508-F523 WeakPolarHBondContact CA-O 3.45Å; V509-F523 PolarHBondContact N-O 3.22Å; V509-F523 PolarHBondContact O-N 2.84Å; V511-F523 HydrophobicContact CG2-CD2 4.24Å; V511-F523 HydrophobicContact CG2-CE2 4.22Å; V521-F523 HydrophobicContact CB-CE2 4.4Å; V521-F523 HydrophobicContact CB-CZ 4.39Å; V521-F523 HydrophobicContact CG1-CD2 4.24Å; V521-F523 HydrophobicContact CG1-CE2 3.43Å; V521-F523 VanDerWaalsContact CG1-CE2 3.43Å; V521-F523 HydrophobicContact CG1-CZ 3.71Å; V521-F523 HydrophobicContact CG2-CE1 3.99Å; V521-F523 HydrophobicContact CG2-CE2 4.07Å; V521-F523 HydrophobicContact CG2-CZ 3.73Å; F523-Q531 HydrophobicContact CD1-CG 4.28Å; F523-Q531 HydrophobicContact CE1-CG 3.68Å; F523-Q531 HydrophobicContact CZ-CG 4.41Å; F523-L536 HydrophobicContact CE1-CD1 3.64Å; F523-L536 HydrophobicContact CZ-CD1 3.87Å; F523-I806 HydrophobicContact CD2-CD1 3.86Å; F523-I806 HydrophobicContact CE2-CD1 4.29Å
524E95.1Very high92.1Very high40 Ų4050 Ų5019%0.18731%0.308CS..EExtended strand (participates in β ladder)trans-78128.7167.7-66.8-64.616300110.1R508 S526 G527 G575 G576R508-E524 WeakPolarHBondContact CG-OE2 3.35Å; R508-E524 IonicContact CZ-OE1 3.76Å; R508-E524 IonicContact NE-OE1 2.8Å; R508-E524 PolarHBondContact NE-OE1 3.14Å; R508-E524 IonicContact NE-OE2 3.85Å; R508-E524 PolarHBondContact NE-OE2 3.01Å; R508-E524 IonicContact NH2-OE1 3Å; R508-E524 PolarHBondContact NH2-OE1 3.41Å; E524-S526 PolarHBondContact O-N 2.84Å; E524-G527 PolarHBondContact O-N 2.86Å; E524-G575 VanDerWaalsContact OE1-C 3.31Å; E524-G576 WeakPolarHBondContact OE1-CA 3.45Å; E524-G576 PolarHBondContact OE1-N 2.87Å
525R93.8Very high91.9Very high67 Ų6751.7 Ų51.725%0.25332%0.321SS..THydrogen-bonded Turntrans-65.2-27177.6-73.7-178.359.4-144.8-2.1112.6N505 R506 Q507 V509 G527 L783 E787N505-R525 VanDerWaalsContact O-CD 3.26Å; N505-R525 WeakPolarHBondContact O-CD 3.43Å; R506-R525 VanDerWaalsContact C-NH1 3.35Å; R506-R525 PolarHBondContact O-NH1 3.22Å; Q507-R525 WeakPolarHBondContact O-CB 3.49Å; Q507-R525 WeakPolarHBondContact O-CG 3.43Å; Q507-R525 PolarHBondContact O-N 3.13Å; V509-R525 HydrophobicContact CG2-CG 4.01Å; R525-G527 PolarHBondContact O-N 3.02Å; R525-L783 VanDerWaalsContact CZ-CD1 3.49Å; R525-E787 IonicContact CZ-OE2 2.92Å; R525-E787 IonicContact NH1-OE2 3.7Å; R525-E787 PolarHBondContact NH1-OE2 3.06Å; R525-E787 IonicContact NH2-OE2 3.82Å; R525-E787 PolarHBondContact NH2-OE2 3.13Å
526S92.2Very high92.1Very high107 Ų10751 Ų5175%0.74832%0.318SS*.THydrogen-bonded Turntrans-72.4-11.9177.254.90000113.4E524 P528E524-S526 PolarHBondContact O-N 2.84Å; S526-P528 WeakPolarHBondContact O-CD 3.3Å
527G89.6Confident92.5Very high37 Ų3748.6 Ų48.638%0.38129%0.294SS..  trans-11362.6179.700000113.7E524 R525E524-G527 PolarHBondContact O-N 2.86Å; R525-G527 PolarHBondContact O-N 3.02Å
528P93.3Very high93.2Very high52 Ų5247.9 Ų47.934%0.33829%0.287SS..  trans-65.3160.1171.932.9-36.2000110.8D482 S526D482-P528 VanDerWaalsContact O-CB 3.3Å; D482-P528 WeakPolarHBondContact O-CB 3.42Å; D482-P528 WeakPolarHBondContact O-CG 3.42Å; S526-P528 WeakPolarHBondContact O-CD 3.3Å
529G94.1Very high93.5Very high28 Ų2847.7 Ų47.729%0.28929%0.285SS..EExtended strand (participates in β ladder)trans132.3-173.9179.400000113.5H484 T486 Q531H484-G529 PolarHBondContact O-N 3.06Å; T486-G529 PolarHBondContact N-O 3.22Å; T486-G529 PolarHBondContact OG1-O 3.37Å; G529-Q531 PolarHBondContact O-N 2.71Å
530R95.4Very high93.5Very high153 Ų15349.5 Ų49.558%0.57729%0.293SS*.EExtended strand (participates in β ladder)trans-78.3119.9177.9-172.5-178.7178.5-92.6-2.3110.2T486 N487 D533T486-R530 VanDerWaalsContact OG1-CA 3.25Å; T486-R530 WeakPolarHBondContact OG1-CA 3.41Å; N487-R530 HydrophobicContact CB-CG 3.68Å; N487-R530 PolarHBondContact ND2-NH2 2.7Å; R530-D533 IonicContact CZ-OD1 2.63Å; R530-D533 IonicContact CZ-OD2 3.58Å; R530-D533 IonicContact NH1-OD1 3.45Å; R530-D533 IonicContact NH1-OD2 3.39Å; R530-D533 PolarHBondContact NH1-OD2 3.5Å; R530-D533 VanDerWaalsContact NH1-OD2 3.09Å; R530-D533 IonicContact NH2-OD1 3.79Å; R530-D533 PolarHBondContact NH2-OD1 3.45Å; R530-D533 IonicContact NH2-OD2 2.7Å; R530-D533 PolarHBondContact NH2-OD2 3.32Å
531Q94.4Very high93.4Very high31 Ų3149.5 Ų49.515%0.14529%0.293CS..PPolyproline II helixtrans-67.8147.2175.2-62.3-57-50.400111I485 T486 N487 F523 G529I485-Q531 HydrophobicContact CG2-CG 3.74Å; T486-Q531 WeakPolarHBondContact O-CB 3.34Å; T486-Q531 WeakPolarHBondContact O-CG 3.45Å; T486-Q531 PolarHBondContact O-N 2.82Å; N487-Q531 PolarHBondContact ND2-O 2.85Å; F523-Q531 HydrophobicContact CD1-CG 4.28Å; F523-Q531 HydrophobicContact CE1-CG 3.68Å; F523-Q531 HydrophobicContact CZ-CG 4.41Å; G529-Q531 PolarHBondContact O-N 2.71Å
532P91.1Very high93.1Very high62 Ų6252.7 Ų52.740%0.40332%0.315SS..PPolyproline II helixtrans-63.8157.7-178.728.3-36.4000111.6T534 L536P532-T534 PolarHBondContact O-N 3.17Å; P532-L536 HydrophobicContact CG-CD2 3.82Å
533D87.4Confident92.9Very high76 Ų7654 Ų5441%0.40632%0.323SS..SBendtrans-80.1-4.2178.9-64.7-50.3000113N487 R489 R530N487-D533 PolarHBondContact ND2-OD1 3.46Å; R489-D533 IonicContact CZ-OD1 3.75Å; R489-D533 IonicContact NE-OD1 3.45Å; R489-D533 PolarHBondContact NH1-O 3Å; R489-D533 IonicContact NH1-OD1 3.53Å; R489-D533 VanDerWaalsContact NH2-CG 3.31Å; R489-D533 IonicContact NH2-OD1 2.67Å; R489-D533 PolarHBondContact NH2-OD1 2.99Å; R530-D533 IonicContact CZ-OD1 2.63Å; R530-D533 IonicContact CZ-OD2 3.58Å; R530-D533 IonicContact NH1-OD1 3.45Å; R530-D533 IonicContact NH1-OD2 3.39Å; R530-D533 PolarHBondContact NH1-OD2 3.5Å; R530-D533 VanDerWaalsContact NH1-OD2 3.09Å; R530-D533 IonicContact NH2-OD1 3.79Å; R530-D533 PolarHBondContact NH2-OD1 3.45Å; R530-D533 IonicContact NH2-OD2 2.7Å; R530-D533 PolarHBondContact NH2-OD2 3.32Å
534T88.3Confident92.7Very high103 Ų10357.8 Ų57.863%0.63234%0.344SS*.SBendtrans-80.8164.917655.60000112.1P532 L536P532-T534 PolarHBondContact O-N 3.17Å; T534-L536 PolarHBondContact O-N 3.24Å
535A85.5Confident92.6Very high99 Ų9956.6 Ų56.682%0.81834%0.339SS*.PPolyproline II helixtrans-59.4134.5172.100000110.7
536L91.8Very high92.6Very high48 Ų4853.4 Ų53.425%0.25133%0.328SS..PPolyproline II helixtrans-90.3147175.8-66.8171.5000110V521 F523 P532 T534V521-L536 HydrophobicContact CG2-CB 4Å; V521-L536 HydrophobicContact CG2-CD1 3.89Å; F523-L536 HydrophobicContact CE1-CD1 3.64Å; F523-L536 HydrophobicContact CZ-CD1 3.87Å; P532-L536 HydrophobicContact CG-CD2 3.82Å; T534-L536 PolarHBondContact O-N 3.24Å
537P94.5Very high92.8Very high37 Ų3748.5 Ų48.524%0.2429%0.293CS..PPolyproline II helixtrans-57.6138.8167.5-26.137.2000111.4L577 K578P537-L577 HydrophobicContact CB-CB 3.66Å; P537-L577 WeakPolarHBondContact CG-O 3.32Å; P537-K578 WeakPolarHBondContact CG-O 3.31Å
538T96.7Very high93.1Very high3 Ų347.2 Ų47.22%0.01828%0.277CS..EExtended strand (participates in β ladder)trans-133.8165.4-17757.80000112.3L513 Q519 I520 V521 T580 L581L513-T538 HydrophobicContact CD1-CG2 3.84Å; Q519-T538 HydrophobicContact CB-CG2 4.25Å; I520-T538 CarbonylContact O-C 3.52Å; I520-T538 VanDerWaalsContact O-CA 3.29Å; I520-T538 WeakPolarHBondContact O-CA 3.42Å; I520-T538 WeakPolarHBondContact O-CB 3.3Å; V521-T538 HydrophobicContact CB-CG2 4.32Å; T538-T580 CarbonylContact O-C 3.54Å; T538-T580 WeakPolarHBondContact O-CA 3.48Å; T538-T580 WeakPolarHBondContact O-CG2 3.24Å; T538-L581 PolarHBondContact O-N 2.85Å
539I97.8Very high93.3Very high0 Ų046 Ų460%027%0.27CS..EExtended strand (participates in β ladder)trans-86.3126.3158-71.8162000107.5Q519 I520 V522 L558 W570 V572 L577 L581Q519-I539 CarbonylContact C-O 3.6Å; Q519-I539 VanDerWaalsContact CA-O 3.27Å; Q519-I539 WeakPolarHBondContact CA-O 3.47Å; I520-I539 HydrophobicContact CB-CB 4.32Å; I520-I539 PolarHBondContact N-O 3.5Å; I520-I539 PolarHBondContact O-N 2.67Å; V522-I539 HydrophobicContact CG2-CD1 4.04Å; I539-L558 HydrophobicContact CD1-CD2 3.8Å; I539-W570 HydrophobicContact CB-CD2 4.48Å; I539-W570 HydrophobicContact CD1-CB 4.05Å; I539-W570 HydrophobicContact CD1-CG 4.27Å; I539-W570 HydrophobicContact CG1-CD2 4.46Å; I539-W570 HydrophobicContact CG1-CE3 4.44Å; I539-W570 HydrophobicContact CG2-CD2 3.3Å; I539-W570 HydrophobicContact CG2-CE3 3.67Å; I539-W570 HydrophobicContact CG2-CG 3.73Å; I539-W570 HydrophobicContact CG2-CH2 4.03Å; I539-W570 HydrophobicContact CG2-CZ2 3.71Å; I539-W570 HydrophobicContact CG2-CZ3 4.01Å; I539-V572 HydrophobicContact CD1-CG2 3.99Å; I539-L577 HydrophobicContact CG1-CD1 4.2Å; I539-L581 HydrophobicContact CG1-CB 4.33Å; I539-L581 HydrophobicContact CG1-CD1 4.12Å
540Q95.7Very high93.5Very high72 Ų7245.4 Ų45.434%0.33626%0.259SS..EExtended strand (participates in β ladder)trans-96.993.3176.4-176.4172.8-31.600110.6S542 W570 T580 L581Q540-S542 PolarHBondContact O-N 2.92Å; Q540-S542 VanDerWaalsContact O-N 3.11Å; Q540-W570 VanDerWaalsContact O-CH2 3.26Å; Q540-W570 WeakPolarHBondContact O-CH2 3.27Å; Q540-W570 WeakPolarHBondContact O-CZ2 3.39Å; Q540-T580 HydrophobicContact CB-CG2 3.97Å; Q540-L581 PolarHBondContact N-O 2.89Å
541N94.2Very high93.6Very high0 Ų038.3 Ų38.30%023%0.233CC..  trans-67.6-10.5-179.2-165.957.8000114.3G517 G518 V543 V545 V560 R568G517-N541 CarbonylContact O-C 3.56Å; G517-N541 PolarHBondContact O-N 2.89Å; G518-N541 VanDerWaalsContact O-CB 3.23Å; G518-N541 WeakPolarHBondContact O-CB 3.43Å; N541-V543 PolarHBondContact ND2-O 3.22Å; N541-V543 PolarHBondContact O-N 3.36Å; N541-V545 HydrophobicContact CB-CG2 4.27Å; N541-V560 HydrophobicContact CB-CG1 4.18Å; N541-V560 VanDerWaalsContact CG-CG1 3.41Å; N541-V560 WeakPolarHBondContact OD1-CG1 3.4Å; N541-R568 PolarHBondContact O-NE 3.36Å; N541-R568 WeakPolarHBondContact OD1-CD 3.5Å
542S89.9Confident93.6Very high69 Ų6938.1 Ų38.148%0.48323%0.234SC..SBendtrans68.8-22.7-176.7-54.20000115.5G517 Q540G517-S542 CarbonylContact O-C 3.54Å; G517-S542 WeakPolarHBondContact O-CA 3.38Å; G517-S542 PolarHBondContact O-N 2.79Å; Q540-S542 PolarHBondContact O-N 2.92Å; Q540-S542 VanDerWaalsContact O-N 3.11Å
543V93Very high93.9Very high39 Ų3937.1 Ų37.124%0.23622%0.223CC..SBendtrans-135.5163.5174.2-62.20000110.8G517 G518 N541 V545 D564G517-V543 PolarHBondContact O-N 2.85Å; G518-V543 VanDerWaalsContact CA-O 3.3Å; G518-V543 WeakPolarHBondContact CA-O 3.19Å; N541-V543 PolarHBondContact ND2-O 3.22Å; N541-V543 PolarHBondContact O-N 3.36Å; V543-V545 PolarHBondContact O-N 2.98Å; V543-D564 HydrophobicContact CG1-CB 4.1Å; V543-D564 HydrophobicContact CG2-CB 4.16Å; V543-D564 WeakPolarHBondContact CG2-OD1 3.32Å
544N92.1Very high94.3Very high91 Ų9135 Ų3549%0.48721%0.212SC..  trans-52139.4176.5-74.1-9.1000111.8G562 D563N544-G562 WeakPolarHBondContact O-CA 3.44Å; N544-D563 HydrophobicContact CB-CB 4.41Å; N544-D563 WeakPolarHBondContact CB-OD2 3.41Å; N544-D563 PolarHBondContact O-N 2.72Å
545V93.4Very high94.7Very high14 Ų1432 Ų329%0.08519%0.193CC..EExtended strand (participates in β ladder)trans-83.1118.9-179.9179.70000108.7G518 I520 N541 V543 F548 V560G518-V545 WeakPolarHBondContact O-CG2 3.23Å; I520-V545 HydrophobicContact CD1-CG1 4.35Å; I520-V545 HydrophobicContact CD1-CG2 3.84Å; I520-V545 HydrophobicContact CG1-CG2 3.91Å; N541-V545 HydrophobicContact CB-CG2 4.27Å; V543-V545 PolarHBondContact O-N 2.98Å; V545-F548 HydrophobicContact CG1-CB 4.29Å; V545-F548 HydrophobicContact CG1-CD1 3.34Å; V545-F548 HydrophobicContact CG1-CE1 3.98Å; V545-F548 HydrophobicContact CG1-CG 4.12Å; V545-V560 HydrophobicContact CB-CG1 4.44Å; V545-V560 HydrophobicContact CG1-CG1 3.9Å; V545-V560 HydrophobicContact CG2-CG1 3.91Å
546A93.9Very high95.2Very high1 Ų129.1 Ų29.11%0.00816%0.163CC..EExtended strand (participates in β ladder)trans-86.7-47.1175.500000111.4C499 A561 I595C499-A546 WeakPolarHBondContact CB-O 3.5Å; A546-A561 PolarHBondContact N-O 2.84Å; A546-I595 WeakPolarHBondContact CB-O 3.17Å
547D95.9Very high95.5Very high4 Ų429.7 Ų29.72%0.02116%0.162CC..EExtended strand (participates in β ladder)trans-154.5159.9174.2-163.420.7000110.6C499 A561 S597 I598C499-D547 PolarHBondContact SG-OD1 3.08Å; D547-A561 WeakPolarHBondContact O-CB 3.11Å; D547-A561 PolarHBondContact O-N 3.36Å; D547-S597 WeakPolarHBondContact OD2-CA 3.38Å; D547-S597 WeakPolarHBondContact OD2-CB 3.23Å; D547-S597 PolarHBondContact OD2-OG 3.35Å; D547-I598 HydrophobicContact CB-CG1 4.43Å; D547-I598 PolarHBondContact OD2-N 2.59Å
548F97.1Very high95.7Very high9 Ų928 Ų284%0.03915%0.151CC..EExtended strand (participates in β ladder)trans-159.1150-179.557.6-72.7000111.4G501 C503 A510 P512 I520 V545 L558 A559 V560G501-F548 WeakPolarHBondContact O-CZ 3.35Å; C503-F548 HydrophobicContact CB-CE2 4.41Å; C503-F548 WeakPolarHBondContact SG-CD2 3.41Å; A510-F548 HydrophobicContact CB-CD2 4.38Å; A510-F548 HydrophobicContact CB-CE2 4.16Å; P512-F548 HydrophobicContact CG-CE1 4.1Å; P512-F548 HydrophobicContact CG-CZ 3.97Å; I520-F548 HydrophobicContact CD1-CG 4.41Å; V545-F548 HydrophobicContact CG1-CB 4.29Å; V545-F548 HydrophobicContact CG1-CD1 3.34Å; V545-F548 HydrophobicContact CG1-CE1 3.98Å; V545-F548 HydrophobicContact CG1-CG 4.12Å; F548-L558 HydrophobicContact CD2-CD1 4.36Å; F548-A559 CarbonylContact C-O 3.5Å; F548-A559 WeakPolarHBondContact CA-O 3.44Å; F548-A559 WeakPolarHBondContact CB-O 3.42Å; F548-V560 HydrophobicContact CB-CB 4.41Å; F548-V560 HydrophobicContact CB-CG1 4.41Å; F548-V560 HydrophobicContact CB-CG2 4.1Å
549S97.3Very high95.8Very high28 Ų2827.8 Ų27.820%0.19615%0.15CC..EExtended strand (participates in β ladder)trans-153.4142.9-175.1-165.60000111A559S549-A559 PolarHBondContact N-O 2.94Å; S549-A559 PolarHBondContact O-N 2.76Å
550W97.9Very high95.8Very high14 Ų1427.8 Ų27.85%0.05315%0.15CC..EExtended strand (participates in β ladder)trans-73.8141.5169.2-69.7111000110.1C503 N505 R508 A510 V522 L558 V572 F600C503-W550 PolarHBondContact O-NE1 3.36Å; N505-W550 HydrophobicContact CB-CB 4.25Å; N505-W550 HydrophobicContact CB-CG 4.07Å; N505-W550 VanDerWaalsContact ND2-CD2 3.33Å; R508-W550 HydrophobicContact CB-CH2 4.26Å; R508-W550 HydrophobicContact CB-CZ2 3.87Å; A510-W550 HydrophobicContact CB-CZ2 3.7Å; V522-W550 HydrophobicContact CG1-CH2 4.01Å; V522-W550 HydrophobicContact CG1-CZ2 4.05Å; V522-W550 HydrophobicContact CG2-CH2 4.36Å; V522-W550 HydrophobicContact CG2-CZ2 4.48Å; W550-L558 HydrophobicContact CD2-CD1 3.64Å; W550-L558 HydrophobicContact CE3-CB 3.89Å; W550-L558 HydrophobicContact CE3-CD1 3.9Å; W550-L558 HydrophobicContact CG-CD1 4.04Å; W550-L558 HydrophobicContact CH2-CB 4.27Å; W550-L558 HydrophobicContact CH2-CD1 4.44Å; W550-L558 HydrophobicContact CZ2-CD1 4.24Å; W550-L558 HydrophobicContact CZ3-CB 3.75Å; W550-L558 HydrophobicContact CZ3-CD1 4.29Å; W550-V572 HydrophobicContact CH2-CG2 3.9Å; W550-V572 HydrophobicContact CZ3-CG2 4.02Å; W550-F600 WeakPolarHBondContact O-CD2 3.38Å
551D97.6Very high95.8Very high5 Ų524.4 Ų24.43%0.02713%0.134CC..EExtended strand (participates in β ladder)trans-63.6123.3168.2-170.8-32.8000108.3F553 D554 R557 F600D551-F553 PolarHBondContact O-N 2.84Å; D551-F553 VanDerWaalsContact O-N 3.16Å; D551-F553 PolarHBondContact OD1-N 2.97Å; D551-D554 HydrophobicContact CB-CB 4.11Å; D551-D554 CarbonylContact O-C 3.58Å; D551-D554 PolarHBondContact O-N 2.95Å; D551-R557 HydrophobicContact CB-CB 3.85Å; D551-R557 HydrophobicContact CB-CG 4.26Å; D551-R557 PolarHBondContact N-O 3.24Å; D551-R557 WeakPolarHBondContact OD2-CD 3.4Å; D551-R557 IonicContact OD2-CZ 2.89Å; D551-R557 IonicContact OD2-NE 3.27Å; D551-R557 IonicContact OD2-NH1 3.75Å; D551-R557 PolarHBondContact OD2-NH1 2.8Å; D551-F600 HydrophobicContact CB-CD1 4.37Å; D551-F600 HydrophobicContact CB-CE1 3.81Å; D551-F600 HydrophobicContact CB-CE2 4.12Å; D551-F600 HydrophobicContact CB-CZ 3.66Å
552P95.7Very high95.8Very high27 Ų2724.4 Ų24.418%0.17513%0.134CC..THydrogen-bonded Turntrans-63-21.8-178.625.1-33.8000112.7F600 W832 W833P552-F600 VanDerWaalsContact CD-CB 3.41Å; P552-F600 HydrophobicContact CG-CB 3.94Å; P552-W832 HydrophobicContact CB-CE3 3.91Å; P552-W832 HydrophobicContact CB-CZ3 3.91Å; P552-W833 VanDerWaalsContact O-CA 3.31Å; P552-W833 WeakPolarHBondContact O-CA 3.4Å
553F96.3Very high95.9Very high40 Ų4023.8 Ų23.818%0.17513%0.125CC..THydrogen-bonded Turntrans-104-5.2-176.8-46.7-59.5000113.9D551 H601 P602 W832 P835D551-F553 PolarHBondContact O-N 2.84Å; D551-F553 VanDerWaalsContact O-N 3.16Å; D551-F553 PolarHBondContact OD1-N 2.97Å; F553-H601 WeakPolarHBondContact CE2-O 3.47Å; F553-P602 VanDerWaalsContact CZ-O 3.28Å; F553-P602 WeakPolarHBondContact CZ-O 3.38Å; F553-W832 VanDerWaalsContact CE1-O 3.27Å; F553-W832 WeakPolarHBondContact CE1-O 3.34Å; F553-P835 HydrophobicContact CB-CG 4.47Å; F553-P835 HydrophobicContact CD1-CB 3.86Å; F553-P835 HydrophobicContact CD1-CG 4.28Å; F553-P835 VanDerWaalsContact CD1-N 3.33Å; F553-P835 HydrophobicContact CD2-CB 4.19Å; F553-P835 VanDerWaalsContact CE1-CA 3.49Å; F553-P835 HydrophobicContact CE1-CB 3.95Å; F553-P835 HydrophobicContact CE2-CB 4.27Å; F553-P835 HydrophobicContact CG-CB 3.96Å; F553-P835 HydrophobicContact CG-CG 4.28Å; F553-P835 HydrophobicContact CZ-CB 4.13Å
554D96.2Very high96Very high32 Ų3224.4 Ų24.417%0.17113%0.127CC..EExtended strand (participates in β ladder)trans-142.6100.2-178.8-178-11.7000109.6D551 H556 R557D551-D554 HydrophobicContact CB-CB 4.11Å; D551-D554 CarbonylContact O-C 3.58Å; D551-D554 PolarHBondContact O-N 2.95Å; D554-H556 PolarHBondContact O-N 3.44Å; D554-H556 WeakPolarHBondContact OD1-CA 3.32Å; D554-H556 WeakPolarHBondContact OD1-CB 3.45Å; D554-H556 PolarHBondContact OD1-N 2.9Å; D554-R557 HydrophobicContact CB-CB 3.95Å; D554-R557 PolarHBondContact O-N 2.8Å; D554-R557 PolarHBondContact OD1-N 2.88Å; D554-R557 IonicContact OD2-CZ 2.73Å; D554-R557 IonicContact OD2-NE 3.79Å; D554-R557 PolarHBondContact OD2-NE 3.22Å; D554-R557 IonicContact OD2-NH2 3Å; D554-R557 PolarHBondContact OD2-NH2 3Å
555T95.8Very high96.2Very high39 Ų3920.6 Ų20.624%0.23911%0.108CC..EExtended strand (participates in β ladder)trans-63.8-8.9-178.254.10000114N505 Q507N505-T555 WeakPolarHBondContact ND2-CA 3.18Å; N505-T555 PolarHBondContact ND2-O 2.72Å; Q507-T555 PolarHBondContact OE1-OG1 2.85Å
556H97.1Very high96.4Very high40 Ų4023 Ų2319%0.18512%0.118CC..EExtended strand (participates in β ladder)trans-102.3-5.7178.6-63.7-93.7000112.7R508 D554 Q571 V572R508-H556 PolarHBondContact NH1-ND1 3.02Å; R508-H556 VanDerWaalsContact NH1-ND1 3.1Å; D554-H556 PolarHBondContact O-N 3.44Å; D554-H556 WeakPolarHBondContact OD1-CA 3.32Å; D554-H556 WeakPolarHBondContact OD1-CB 3.45Å; D554-H556 PolarHBondContact OD1-N 2.9Å; H556-Q571 CarbonylContact O-C 3.58Å; H556-Q571 WeakPolarHBondContact O-CA 3.42Å; H556-V572 WeakPolarHBondContact CB-O 3.44Å; H556-V572 PolarHBondContact ND1-O 3.19Å; H556-V572 PolarHBondContact O-N 2.7Å
557R97.8Very high96.6Very high60 Ų6023 Ų2323%0.22612%0.117CC..EExtended strand (participates in β ladder)trans-105.8119.7-176.8-170.3-176.7-51.11640.5112D551 D554 M569 W570D551-R557 HydrophobicContact CB-CB 3.85Å; D551-R557 HydrophobicContact CB-CG 4.26Å; D551-R557 PolarHBondContact N-O 3.24Å; D551-R557 WeakPolarHBondContact OD2-CD 3.4Å; D551-R557 IonicContact OD2-CZ 2.89Å; D551-R557 IonicContact OD2-NE 3.27Å; D551-R557 IonicContact OD2-NH1 3.75Å; D551-R557 PolarHBondContact OD2-NH1 2.8Å; D554-R557 HydrophobicContact CB-CB 3.95Å; D554-R557 PolarHBondContact O-N 2.8Å; D554-R557 PolarHBondContact OD1-N 2.88Å; D554-R557 IonicContact OD2-CZ 2.73Å; D554-R557 IonicContact OD2-NE 3.79Å; D554-R557 PolarHBondContact OD2-NE 3.22Å; D554-R557 IonicContact OD2-NH2 3Å; D554-R557 PolarHBondContact OD2-NH2 3Å; R557-M569 HydrophobicContact CG-CE 3.96Å; R557-W570 WeakPolarHBondContact CA-O 3.5Å
558L98.5Very high96.7Very high0 Ų024 Ų240%012%0.121CC..EExtended strand (participates in β ladder)trans-112.8126.5176.6-173.872.4000110.2A510 I520 I539 F548 W550 V560 M569 W570A510-L558 HydrophobicContact CB-CD1 4.24Å; A510-L558 HydrophobicContact CB-CD2 4.16Å; I520-L558 HydrophobicContact CD1-CD2 4.29Å; I520-L558 HydrophobicContact CG2-CD2 4.36Å; I539-L558 HydrophobicContact CD1-CD2 3.8Å; F548-L558 HydrophobicContact CD2-CD1 4.36Å; W550-L558 HydrophobicContact CD2-CD1 3.64Å; W550-L558 HydrophobicContact CE3-CB 3.89Å; W550-L558 HydrophobicContact CE3-CD1 3.9Å; W550-L558 HydrophobicContact CG-CD1 4.04Å; W550-L558 HydrophobicContact CH2-CB 4.27Å; W550-L558 HydrophobicContact CH2-CD1 4.44Å; W550-L558 HydrophobicContact CZ2-CD1 4.24Å; W550-L558 HydrophobicContact CZ3-CB 3.75Å; W550-L558 HydrophobicContact CZ3-CD1 4.29Å; L558-V560 HydrophobicContact CD2-CG2 3.8Å; L558-V560 HydrophobicContact CG-CG2 3.94Å; L558-M569 WeakPolarHBondContact O-CE 3.48Å; L558-W570 HydrophobicContact CB-CB 4.4Å; L558-W570 PolarHBondContact N-O 3.01Å; L558-W570 PolarHBondContact O-N 3.06Å
559A98.4Very high96.8Very high0 Ų023.8 Ų23.80%012%0.12CC..EExtended strand (participates in β ladder)trans-89.6133.1167.100000111F548 S549 I567 M569 I598 F600F548-A559 CarbonylContact C-O 3.5Å; F548-A559 WeakPolarHBondContact CA-O 3.44Å; F548-A559 WeakPolarHBondContact CB-O 3.42Å; S549-A559 PolarHBondContact N-O 2.94Å; S549-A559 PolarHBondContact O-N 2.76Å; A559-I567 HydrophobicContact CB-CG2 4.39Å; A559-M569 HydrophobicContact CB-CE 3.32Å; A559-M569 HydrophobicContact CB-SD 4.44Å; A559-I598 HydrophobicContact CB-CD1 3.45Å; A559-I598 VanDerWaalsContact CB-CD1 3.45Å; A559-F600 HydrophobicContact CB-CE2 3.73Å; A559-F600 HydrophobicContact CB-CZ 3.8Å
560V97.9Very high96.8Very high0 Ų022.6 Ų22.60%011%0.111CC..EExtended strand (participates in β ladder)trans-132.1115.3179-173.80000109I520 N541 V545 F548 L558 I567 R568I520-V560 HydrophobicContact CD1-CB 4.37Å; I520-V560 HydrophobicContact CD1-CG1 3.75Å; I520-V560 HydrophobicContact CD1-CG2 3.58Å; N541-V560 HydrophobicContact CB-CG1 4.18Å; N541-V560 VanDerWaalsContact CG-CG1 3.41Å; N541-V560 WeakPolarHBondContact OD1-CG1 3.4Å; V545-V560 HydrophobicContact CB-CG1 4.44Å; V545-V560 HydrophobicContact CG1-CG1 3.9Å; V545-V560 HydrophobicContact CG2-CG1 3.91Å; F548-V560 HydrophobicContact CB-CB 4.41Å; F548-V560 HydrophobicContact CB-CG1 4.41Å; F548-V560 HydrophobicContact CB-CG2 4.1Å; L558-V560 HydrophobicContact CD2-CG2 3.8Å; L558-V560 HydrophobicContact CG-CG2 3.94Å; V560-I567 CarbonylContact O-C 3.55Å; V560-I567 WeakPolarHBondContact O-CA 3.38Å; V560-R568 PolarHBondContact N-O 2.84Å; V560-R568 PolarHBondContact O-N 3.34Å
561A96.8Very high96.8Very high0 Ų025 Ų250%012%0.123CC..EExtended strand (participates in β ladder)trans-87.3125.6172.100000110.1A546 D547 I567 I595 I598A546-A561 PolarHBondContact N-O 2.84Å; D547-A561 WeakPolarHBondContact O-CB 3.11Å; D547-A561 PolarHBondContact O-N 3.36Å; A561-I567 HydrophobicContact CB-CG1 4.47Å; A561-I595 HydrophobicContact CB-CB 4.01Å; A561-I595 HydrophobicContact CB-CD1 4.27Å; A561-I595 HydrophobicContact CB-CG2 3.57Å; A561-I598 HydrophobicContact CB-CD1 4.41Å; A561-I598 HydrophobicContact CB-CG2 3.82Å
562G93.7Very high96.8Very high0 Ų024.8 Ų24.80%012%0.122CC..EExtended strand (participates in β ladder)trans-97.8160.9178.200000113.3N544 D564 A565 K566N544-G562 WeakPolarHBondContact O-CA 3.44Å; G562-D564 PolarHBondContact O-N 2.86Å; G562-D564 VanDerWaalsContact O-N 3.13Å; G562-A565 PolarHBondContact O-N 2.98Å; G562-K566 PolarHBondContact N-O 3.3Å
563D91.9Very high96.8Very high56 Ų5626.4 Ų26.430%0.29913%0.133SC..THydrogen-bonded Turntrans-62.9-12170.2-80.10.8000113.3N544 A565 K594N544-D563 HydrophobicContact CB-CB 4.41Å; N544-D563 WeakPolarHBondContact CB-OD2 3.41Å; N544-D563 PolarHBondContact O-N 2.72Å; D563-A565 VanDerWaalsContact C-N 3.28Å; D563-A565 PolarHBondContact O-N 3.2Å; D563-K594 VanDerWaalsContact CG-NZ 3.26Å; D563-K594 WeakPolarHBondContact OD1-CD 3.34Å; D563-K594 WeakPolarHBondContact OD1-CE 3.36Å; D563-K594 IonicContact OD1-NZ 3.79Å; D563-K594 PolarHBondContact OD1-NZ 3.3Å; D563-K594 IonicContact OD2-NZ 3.44Å; D563-K594 PolarHBondContact OD2-NZ 3.37Å
564D94.8Very high96.6Very high52 Ų5232.7 Ų32.728%0.27816%0.162SC..THydrogen-bonded Turntrans-88.820.6178.671-27.9000114.5V543 G562 K566 R568V543-D564 HydrophobicContact CG1-CB 4.1Å; V543-D564 HydrophobicContact CG2-CB 4.16Å; V543-D564 WeakPolarHBondContact CG2-OD1 3.32Å; G562-D564 PolarHBondContact O-N 2.86Å; G562-D564 VanDerWaalsContact O-N 3.13Å; D564-K566 PolarHBondContact O-N 3.12Å; D564-K566 WeakPolarHBondContact OD2-CD 3.38Å; D564-R568 IonicContact OD1-CZ 3.98Å; D564-R568 IonicContact OD1-NH1 3.18Å; D564-R568 PolarHBondContact OD1-NH1 2.83Å; D564-R568 IonicContact OD1-NH2 3.58Å; D564-R568 IonicContact OD2-CZ 3.9Å; D564-R568 IonicContact OD2-NH1 2.64Å; D564-R568 PolarHBondContact OD2-NH1 3.36Å; D564-R568 IonicContact OD2-NH2 3.43Å; D564-R568 PolarHBondContact OD2-NH2 2.95Å
565A96.6Very high96.2Very high11 Ų1133.9 Ų33.99%0.09118%0.183CC..SBendtrans61.619.7-179.300000114.9G562 D563 H591 E593G562-A565 PolarHBondContact O-N 2.98Å; D563-A565 VanDerWaalsContact C-N 3.28Å; D563-A565 PolarHBondContact O-N 3.2Å; A565-H591 HydrophobicContact CB-CB 4.07Å; A565-H591 WeakPolarHBondContact CB-O 3.28Å; A565-E593 WeakPolarHBondContact CB-O 3.38Å
566K97.2Very high96Very high65 Ų6532.2 Ų32.228%0.28317%0.173SC..EExtended strand (participates in β ladder)trans-114.2147.4178.6-59.6-177.5-173.8171.30111.9G562 D564 V587 Q589G562-K566 PolarHBondContact N-O 3.3Å; D564-K566 PolarHBondContact O-N 3.12Å; D564-K566 WeakPolarHBondContact OD2-CD 3.38Å; K566-V587 HydrophobicContact CB-CG1 4.11Å; K566-V587 HydrophobicContact CD-CG1 3.98Å; K566-V587 HydrophobicContact CG-CG1 4.42Å; K566-Q589 HydrophobicContact CD-CG 4.05Å; K566-Q589 HydrophobicContact CG-CG 4.04Å
567I98.4Very high95.9Very high1 Ų131.3 Ų31.31%0.00517%0.17CC..EExtended strand (participates in β ladder)trans-109.8123170.2-50168.3000107.8A559 V560 A561 V587 L588 I595 I598 L608A559-I567 HydrophobicContact CB-CG2 4.39Å; V560-I567 CarbonylContact O-C 3.55Å; V560-I567 WeakPolarHBondContact O-CA 3.38Å; A561-I567 HydrophobicContact CB-CG1 4.47Å; I567-V587 CarbonylContact O-C 3.57Å; I567-V587 WeakPolarHBondContact O-CA 3.46Å; I567-L588 HydrophobicContact CB-CB 4.13Å; I567-L588 HydrophobicContact CB-CD1 4.19Å; I567-L588 HydrophobicContact CB-CG 4.48Å; I567-L588 HydrophobicContact CD1-CD1 4.31Å; I567-L588 HydrophobicContact CG2-CD1 4.38Å; I567-L588 PolarHBondContact N-O 3.25Å; I567-L588 VanDerWaalsContact N-O 3.12Å; I567-L588 PolarHBondContact O-N 2.77Å; I567-I595 HydrophobicContact CD1-CD1 4.1Å; I567-I595 HydrophobicContact CG1-CD1 3.43Å; I567-I595 VanDerWaalsContact CG1-CD1 3.43Å; I567-I598 HydrophobicContact CD1-CG2 3.92Å; I567-I598 HydrophobicContact CG1-CG2 4.28Å; I567-I598 HydrophobicContact CG2-CD1 4.45Å; I567-L608 HydrophobicContact CD1-CD2 3.95Å; I567-L608 HydrophobicContact CG2-CD2 4.01Å
568R98.2Very high95.7Very high24 Ų2436.9 Ų36.99%0.09120%0.196CC..EExtended strand (participates in β ladder)trans-105.8133.3-179.9-68.1176.7-179.272.2-2109.9N541 V560 D564 W570 P584 V587N541-R568 PolarHBondContact O-NE 3.36Å; N541-R568 WeakPolarHBondContact OD1-CD 3.5Å; V560-R568 PolarHBondContact N-O 2.84Å; V560-R568 PolarHBondContact O-N 3.34Å; D564-R568 IonicContact OD1-CZ 3.98Å; D564-R568 IonicContact OD1-NH1 3.18Å; D564-R568 PolarHBondContact OD1-NH1 2.83Å; D564-R568 IonicContact OD1-NH2 3.58Å; D564-R568 IonicContact OD2-CZ 3.9Å; D564-R568 IonicContact OD2-NH1 2.64Å; D564-R568 PolarHBondContact OD2-NH1 3.36Å; D564-R568 IonicContact OD2-NH2 3.43Å; D564-R568 PolarHBondContact OD2-NH2 2.95Å; R568-W570 HydrophobicContact CB-CZ2 4.36Å; R568-P584 HydrophobicContact CB-CB 3.91Å; R568-P584 HydrophobicContact CB-CG 4.34Å; R568-P584 HydrophobicContact CG-CB 4.29Å; R568-P584 HydrophobicContact CG-CG 4.16Å; R568-V587 HydrophobicContact CG-CG1 4.42Å; R568-V587 HydrophobicContact CG-CG2 4.35Å
569M98.1Very high95.5Very high6 Ų644.5 Ų44.53%0.0323%0.231CC..EExtended strand (participates in β ladder)trans-103.3115.6178.1-61.2-92.647.100109.8R557 L558 A559 P584 K585 L586 F600 L622R557-M569 HydrophobicContact CG-CE 3.96Å; L558-M569 WeakPolarHBondContact O-CE 3.48Å; A559-M569 HydrophobicContact CB-CE 3.32Å; A559-M569 HydrophobicContact CB-SD 4.44Å; M569-P584 CarbonylContact O-C 3.54Å; M569-K585 WeakPolarHBondContact O-CB 3.3Å; M569-K585 PolarHBondContact O-N 2.78Å; M569-L586 HydrophobicContact CB-CB 3.92Å; M569-L586 HydrophobicContact CG-CB 4.05Å; M569-L586 HydrophobicContact CG-CD2 4.21Å; M569-L586 HydrophobicContact CG-CG 4.31Å; M569-L586 PolarHBondContact N-O 3.48Å; M569-F600 HydrophobicContact CE-CZ 4.09Å; M569-L622 HydrophobicContact SD-CD1 3.97Å; M569-L622 HydrophobicContact SD-CD2 3.96Å
570W98.3Very high95.3Very high2 Ų247.4 Ų47.41%0.00825%0.249CC..EExtended strand (participates in β ladder)trans-105.8137.6-176.8-61.591000110.4I539 Q540 R557 L558 R568 L581 E583 P584I539-W570 HydrophobicContact CB-CD2 4.48Å; I539-W570 HydrophobicContact CD1-CB 4.05Å; I539-W570 HydrophobicContact CD1-CG 4.27Å; I539-W570 HydrophobicContact CG1-CD2 4.46Å; I539-W570 HydrophobicContact CG1-CE3 4.44Å; I539-W570 HydrophobicContact CG2-CD2 3.3Å; I539-W570 HydrophobicContact CG2-CE3 3.67Å; I539-W570 HydrophobicContact CG2-CG 3.73Å; I539-W570 HydrophobicContact CG2-CH2 4.03Å; I539-W570 HydrophobicContact CG2-CZ2 3.71Å; I539-W570 HydrophobicContact CG2-CZ3 4.01Å; Q540-W570 VanDerWaalsContact O-CH2 3.26Å; Q540-W570 WeakPolarHBondContact O-CH2 3.27Å; Q540-W570 WeakPolarHBondContact O-CZ2 3.39Å; R557-W570 WeakPolarHBondContact CA-O 3.5Å; L558-W570 HydrophobicContact CB-CB 4.4Å; L558-W570 PolarHBondContact N-O 3.01Å; L558-W570 PolarHBondContact O-N 3.06Å; R568-W570 HydrophobicContact CB-CZ2 4.36Å; W570-L581 HydrophobicContact CE3-CB 3.96Å; W570-L581 HydrophobicContact CZ3-CB 3.88Å; W570-L581 WeakPolarHBondContact CZ3-O 3.47Å; W570-E583 VanDerWaalsContact CZ3-C 3.49Å; W570-P584 HydrophobicContact CD2-CB 4.2Å; W570-P584 HydrophobicContact CE3-CB 4.38Å; W570-P584 HydrophobicContact CH2-CB 4.32Å; W570-P584 HydrophobicContact CZ2-CB 4.12Å; W570-P584 HydrophobicContact CZ3-CB 4.44Å
571Q97.6Very high95.3Very high65 Ų6549.4 Ų49.430%0.30426%0.259SS..EExtended strand (participates in β ladder)trans-105.6110.1171.9-169.37955.600108.5H556 L581 K585H556-Q571 CarbonylContact O-C 3.58Å; H556-Q571 WeakPolarHBondContact O-CA 3.42Å; Q571-L581 WeakPolarHBondContact O-CD1 3.45Å; Q571-K585 HydrophobicContact CB-CD 4.27Å
572V97.5Very high95.2Very high0 Ų053.1 Ų53.10%028%0.282CS..PPolyproline II helixtrans-86.3118.8178.8-173.80000109.1R508 V522 I539 W550 H556 L577R508-V572 PolarHBondContact NH1-O 2.71Å; V522-V572 HydrophobicContact CG1-CG1 4.27Å; V522-V572 HydrophobicContact CG2-CG2 4.48Å; I539-V572 HydrophobicContact CD1-CG2 3.99Å; W550-V572 HydrophobicContact CH2-CG2 3.9Å; W550-V572 HydrophobicContact CZ3-CG2 4.02Å; H556-V572 WeakPolarHBondContact CB-O 3.44Å; H556-V572 PolarHBondContact ND1-O 3.19Å; H556-V572 PolarHBondContact O-N 2.7Å; V572-L577 HydrophobicContact CG1-CD2 3.82Å; V572-L577 HydrophobicContact CG1-CG 4.11Å
573P95.6Very high95.3Very high62 Ų6261 Ų6140%0.40332%0.319SS..PPolyproline II helixtrans-55156.9-177.1-25.433.9000113.2R508 G576R508-P573 VanDerWaalsContact CZ-O 3.3Å; R508-P573 PolarHBondContact NH1-O 3.44Å; R508-P573 VanDerWaalsContact NH1-O 3.16Å; R508-P573 PolarHBondContact NH2-O 3.48Å; P573-G576 PolarHBondContact O-N 3.07Å
574E91.3Very high95.5Very high171 Ų17160.2 Ų60.280%0.79932%0.317SS*.THydrogen-bonded Turntrans-59.3136.8170.8-168.5177179.700111.2G576E574-G576 VanDerWaalsContact C-N 3.27Å; E574-G576 PolarHBondContact O-N 3.48Å
575G87.9Confident95.7Very high58 Ų5864.5 Ų64.560%0.59833%0.333SS*.THydrogen-bonded Turntrans78.11-175.100000115.9E524E524-G575 VanDerWaalsContact OE1-C 3.31Å
576G92.8Very high95.7Very high4 Ų466.4 Ų66.44%0.04134%0.342CS..  trans106-170.2168.400000113.2E524 P573 E574E524-G576 WeakPolarHBondContact OE1-CA 3.45Å; E524-G576 PolarHBondContact OE1-N 2.87Å; P573-G576 PolarHBondContact O-N 3.07Å; E574-G576 VanDerWaalsContact C-N 3.27Å; E574-G576 PolarHBondContact O-N 3.48Å
577L95.3Very high95.7Very high21 Ų2165.7 Ų65.711%0.1134%0.342CS..  trans-80.7121.7176.7-61.7178.4000110V522 P537 I539 V572 L581V522-L577 HydrophobicContact CB-CD1 3.87Å; V522-L577 HydrophobicContact CB-CG 4.15Å; V522-L577 HydrophobicContact CG2-CD1 3.86Å; V522-L577 HydrophobicContact CG2-CG 4.43Å; P537-L577 HydrophobicContact CB-CB 3.66Å; P537-L577 WeakPolarHBondContact CG-O 3.32Å; I539-L577 HydrophobicContact CG1-CD1 4.2Å; V572-L577 HydrophobicContact CG1-CD2 3.82Å; V572-L577 HydrophobicContact CG1-CG 4.11Å; L577-L581 HydrophobicContact CD2-CD1 3.48Å; L577-L581 VanDerWaalsContact CD2-CD1 3.48Å; L577-L581 HydrophobicContact CD2-CG 3.72Å
578K92.5Very high95.7Very high177 Ų17765.7 Ų65.777%0.7734%0.342SS*.SBendtrans-99.7-30.2170.9-64.5-177.9-178.5176.70112.4P537P537-K578 WeakPolarHBondContact CG-O 3.31Å
579E93.9Very high95.6Very high160 Ų16070.1 Ų70.175%0.74836%0.364SS*.SBendtrans-134.3164178.4-63-177.7168.200109L581E579-L581 PolarHBondContact O-N 3.32Å
580T95.2Very high95.4Very high61 Ų6171.3 Ų71.337%0.37438%0.378SS..  trans-70.5123.8177.5-64.60000110.2T538 Q540 T582T538-T580 CarbonylContact O-C 3.54Å; T538-T580 WeakPolarHBondContact O-CA 3.48Å; T538-T580 WeakPolarHBondContact O-CG2 3.24Å; Q540-T580 HydrophobicContact CB-CG2 3.97Å; T580-T582 HydrophobicContact CG2-CG2 4.26Å
581L96.8Very high95.4Very high41 Ų4171.9 Ų71.922%0.21538%0.381CS..BIsolated β-bridgetrans-80.4122.3172.7-61-179.7000109.5T538 I539 Q540 W570 Q571 L577 E579T538-L581 PolarHBondContact O-N 2.85Å; I539-L581 HydrophobicContact CG1-CB 4.33Å; I539-L581 HydrophobicContact CG1-CD1 4.12Å; Q540-L581 PolarHBondContact N-O 2.89Å; W570-L581 HydrophobicContact CE3-CB 3.96Å; W570-L581 HydrophobicContact CZ3-CB 3.88Å; W570-L581 WeakPolarHBondContact CZ3-O 3.47Å; Q571-L581 WeakPolarHBondContact O-CD1 3.45Å; L577-L581 HydrophobicContact CD2-CD1 3.48Å; L577-L581 VanDerWaalsContact CD2-CD1 3.48Å; L577-L581 HydrophobicContact CD2-CG 3.72Å; E579-L581 PolarHBondContact O-N 3.32Å
582T95.6Very high95.3Very high78 Ų7873.6 Ų73.648%0.47940%0.396SS..  trans-109.8-21.7-17952.70000113.3T580T580-T582 HydrophobicContact CG2-CG2 4.26Å
583E95.6Very high95.3Very high167 Ų16778.1 Ų78.178%0.7842%0.417SS*.SBendtrans-113.2120.1-177.3-65.4-173.6177.300111.4W570W570-E583 VanDerWaalsContact CZ3-C 3.49Å
584P97.3Very high95.2Very high39 Ų3978.3 Ų78.325%0.25341%0.411SS..  trans-75.8149.4173.232.1-34.8000111.1R568 M569 W570 L586 V587R568-P584 HydrophobicContact CB-CB 3.91Å; R568-P584 HydrophobicContact CB-CG 4.34Å; R568-P584 HydrophobicContact CG-CB 4.29Å; R568-P584 HydrophobicContact CG-CG 4.16Å; M569-P584 CarbonylContact O-C 3.54Å; W570-P584 HydrophobicContact CD2-CB 4.2Å; W570-P584 HydrophobicContact CE3-CB 4.38Å; W570-P584 HydrophobicContact CH2-CB 4.32Å; W570-P584 HydrophobicContact CZ2-CB 4.12Å; W570-P584 HydrophobicContact CZ3-CB 4.44Å; P584-L586 VanDerWaalsContact C-N 3.34Å; P584-L586 PolarHBondContact O-N 3.5Å; P584-V587 HydrophobicContact CB-CG2 4.3Å; P584-V587 HydrophobicContact CG-CG2 3.48Å; P584-V587 VanDerWaalsContact CG-CG2 3.48Å
585K97.3Very high95.4Very high142 Ų14270.2 Ų70.262%0.61737%0.374SS*.SBendtrans-67.9-33.3177.1-172.2179.1-174-179.70112.8M569 Q571M569-K585 WeakPolarHBondContact O-CB 3.3Å; M569-K585 PolarHBondContact O-N 2.78Å; Q571-K585 HydrophobicContact CB-CD 4.27Å
586L97.3Very high95.7Very high51 Ų5168.9 Ų68.927%0.26735%0.351SS..EExtended strand (participates in β ladder)trans-148.7144.4178.9172.166.9000109.4M569 P584 L588 L622M569-L586 HydrophobicContact CB-CB 3.92Å; M569-L586 HydrophobicContact CG-CB 4.05Å; M569-L586 HydrophobicContact CG-CD2 4.21Å; M569-L586 HydrophobicContact CG-CG 4.31Å; M569-L586 PolarHBondContact N-O 3.48Å; P584-L586 VanDerWaalsContact C-N 3.34Å; P584-L586 PolarHBondContact O-N 3.5Å; L586-L588 HydrophobicContact CD1-CD2 4.46Å; L586-L588 HydrophobicContact CD2-CD2 3.81Å; L586-L588 HydrophobicContact CG-CD2 4.05Å; L586-L622 WeakPolarHBondContact CD2-O 3.35Å
587V97.9Very high95.8Very high49 Ų4968.8 Ų68.830%0.29735%0.35SS..EExtended strand (participates in β ladder)trans-125.2115.6174.2-173.30000108.7K566 I567 R568 P584 Q589K566-V587 HydrophobicContact CB-CG1 4.11Å; K566-V587 HydrophobicContact CD-CG1 3.98Å; K566-V587 HydrophobicContact CG-CG1 4.42Å; I567-V587 CarbonylContact O-C 3.57Å; I567-V587 WeakPolarHBondContact O-CA 3.46Å; R568-V587 HydrophobicContact CG-CG1 4.42Å; R568-V587 HydrophobicContact CG-CG2 4.35Å; P584-V587 HydrophobicContact CB-CG2 4.3Å; P584-V587 HydrophobicContact CG-CG2 3.48Å; P584-V587 VanDerWaalsContact CG-CG2 3.48Å; V587-Q589 HydrophobicContact CG1-CG 3.84Å
588L98.1Very high96Very high1 Ų167.8 Ų67.81%0.00534%0.344CS..EExtended strand (participates in β ladder)trans-87.1126.7173.8-51.6174.3000108.8I567 L586 L608 W620 L622I567-L588 HydrophobicContact CB-CB 4.13Å; I567-L588 HydrophobicContact CB-CD1 4.19Å; I567-L588 HydrophobicContact CB-CG 4.48Å; I567-L588 HydrophobicContact CD1-CD1 4.31Å; I567-L588 HydrophobicContact CG2-CD1 4.38Å; I567-L588 PolarHBondContact N-O 3.25Å; I567-L588 VanDerWaalsContact N-O 3.12Å; I567-L588 PolarHBondContact O-N 2.77Å; L586-L588 HydrophobicContact CD1-CD2 4.46Å; L586-L588 HydrophobicContact CD2-CD2 3.81Å; L586-L588 HydrophobicContact CG-CD2 4.05Å; L588-L608 HydrophobicContact CD1-CD2 3.93Å; L588-W620 HydrophobicContact CB-CD2 4.15Å; L588-W620 HydrophobicContact CB-CE3 3.82Å; L588-W620 HydrophobicContact CB-CH2 4.37Å; L588-W620 HydrophobicContact CB-CZ3 3.93Å; L588-W620 HydrophobicContact CD1-CB 3.9Å; L588-W620 HydrophobicContact CD1-CD2 3.98Å; L588-W620 HydrophobicContact CD1-CE3 4.24Å; L588-W620 HydrophobicContact CD1-CG 3.82Å; L588-W620 HydrophobicContact CD2-CE3 4.18Å; L588-W620 HydrophobicContact CG-CE3 4.31Å; L588-L622 HydrophobicContact CD1-CD2 3.64Å; L588-L622 HydrophobicContact CD2-CD2 4.32Å; L588-L622 HydrophobicContact CG-CD2 4.48Å
589Q95.8Very high96.2Very high118 Ų11862 Ų6255%0.55132%0.319SS*.EExtended strand (participates in β ladder)trans-130.6135.4-178.2-54.1-170.21700109.7K566 V587K566-Q589 HydrophobicContact CD-CG 4.05Å; K566-Q589 HydrophobicContact CG-CG 4.04Å; V587-Q589 HydrophobicContact CG1-CG 3.84Å
590G94.2Very high96.4Very high31 Ų3155.2 Ų55.232%0.3229%0.287SS..  trans171.4-38.4176.200000113.2R618G590-R618 PolarHBondContact O-NH1 3.46Å; G590-R618 PolarHBondContact O-NH2 2.6Å
591H97.4Very high96.6Very high13 Ų1352.3 Ų52.36%0.0627%0.269CS..  trans-56.9143.4172.2-81.2-61.1000110.5A565 I595 S610 S612 D614 T616 R618A565-H591 HydrophobicContact CB-CB 4.07Å; A565-H591 WeakPolarHBondContact CB-O 3.28Å; H591-I595 HydrophobicContact CB-CG1 4.36Å; H591-S610 PolarHBondContact CD2-OG 3.14Å; H591-S610 PolarHBondContact NE2-OG 2.88Å; H591-S612 WeakPolarHBondContact CE1-CB 3.42Å; H591-S612 WeakPolarHBondContact ND1-CB 3.35Å; H591-D614 IonicContact CE1-OD1 3.54Å; H591-D614 IonicContact CE1-OD2 3.33Å; H591-D614 IonicContact CG-OD2 2.63Å; H591-D614 IonicContact ND1-OD1 3.92Å; H591-D614 PolarHBondContact ND1-OD1 3.26Å; H591-D614 IonicContact ND1-OD2 3.15Å; H591-D614 PolarHBondContact ND1-OD2 3.02Å; H591-T616 PolarHBondContact CE1-OG1 3.14Å; H591-R618 WeakPolarHBondContact CE1-CD 3.45Å; H591-R618 VanDerWaalsContact CE1-CG 3.49Å; H591-R618 WeakPolarHBondContact CE1-CG 3.28Å; H591-R618 WeakPolarHBondContact ND1-CD 2.91Å; H591-R618 PolarHBondContact ND1-NE 3.45Å
592T96.3Very high96.6Very high101 Ų10152 Ų5262%0.6227%0.27SS*.SBendtrans-97.2-14.2-179.356.60000112.7D614T592-D614 PolarHBondContact N-OD2 3.01Å; T592-D614 VanDerWaalsContact OG1-CB 3.31Å; T592-D614 WeakPolarHBondContact OG1-CB 3.44Å
593E96.4Very high96.6Very high96 Ų9648.5 Ų48.545%0.44925%0.248SC..SBendtrans-137.6169.4-176-68.3-67159.800110.7A565 I595 S612 Y613 D614A565-E593 WeakPolarHBondContact CB-O 3.38Å; E593-I595 PolarHBondContact O-N 3.17Å; E593-S612 PolarHBondContact O-OG 2.73Å; E593-Y613 HydrophobicContact CB-CD1 4.24Å; E593-Y613 HydrophobicContact CG-CD1 4.3Å; E593-D614 HydrophobicContact CB-CB 4.1Å; E593-D614 HydrophobicContact CG-CB 4.26Å
594K93.6Very high96.7Very high66 Ų6640.6 Ų40.629%0.28721%0.211SC..  trans-46.7134-179.2174167.5173.3151.20112.7D563 S612 Y613D563-K594 VanDerWaalsContact CG-NZ 3.26Å; D563-K594 WeakPolarHBondContact OD1-CD 3.34Å; D563-K594 WeakPolarHBondContact OD1-CE 3.36Å; D563-K594 IonicContact OD1-NZ 3.79Å; D563-K594 PolarHBondContact OD1-NZ 3.3Å; D563-K594 IonicContact OD2-NZ 3.44Å; D563-K594 PolarHBondContact OD2-NZ 3.37Å; K594-S612 CarbonylContact O-C 3.58Å; K594-S612 WeakPolarHBondContact O-CA 3.14Å; K594-S612 PolarHBondContact O-OG 2.64Å; K594-S612 VanDerWaalsContact O-OG 3.08Å; K594-Y613 PolarHBondContact O-N 2.86Å
595I96Very high96.7Very high1 Ų140.1 Ų40.11%0.00521%0.209CC..EExtended strand (participates in β ladder)trans-81140.7176-63.6171.9000109.1A546 A561 I567 H591 E593 I598 S611A546-I595 WeakPolarHBondContact CB-O 3.17Å; A561-I595 HydrophobicContact CB-CB 4.01Å; A561-I595 HydrophobicContact CB-CD1 4.27Å; A561-I595 HydrophobicContact CB-CG2 3.57Å; I567-I595 HydrophobicContact CD1-CD1 4.1Å; I567-I595 HydrophobicContact CG1-CD1 3.43Å; I567-I595 VanDerWaalsContact CG1-CD1 3.43Å; H591-I595 HydrophobicContact CB-CG1 4.36Å; E593-I595 PolarHBondContact O-N 3.17Å; I595-I598 HydrophobicContact CG2-CG2 4.04Å; I595-S611 CarbonylContact C-O 3.45Å; I595-S611 WeakPolarHBondContact CA-O 3.46Å; I595-S611 VanDerWaalsContact CG2-O 3.31Å; I595-S611 WeakPolarHBondContact CG2-O 3.46Å
596Y94.4Very high96.6Very high29 Ų2933.5 Ų33.511%0.11418%0.181CC..EExtended strand (participates in β ladder)trans-100.4-44.5178.1-73.4-54.6000113.7S611 Y613 Q637Y596-S611 PolarHBondContact N-O 3.48Å; Y596-Y613 VanDerWaalsContact CE2-CA 3.49Å; Y596-Y613 AromaticContact CE2-CD2 3.83Å; Y596-Y613 HydrophobicContact CE2-CD2 3.83Å; Y596-Y613 HydrophobicContact CE2-CG 4.22Å; Y596-Y613 AromaticContact CZ-CD2 3.72Å; Y596-Y613 WeakPolarHBondContact OH-CD2 3.41Å; Y596-Q637 HydrophobicContact CD2-CG 3.98Å; Y596-Q637 HydrophobicContact CE1-CG 4.32Å; Y596-Q637 VanDerWaalsContact CE1-NE2 3.26Å; Y596-Q637 HydrophobicContact CE2-CB 4.15Å; Y596-Q637 HydrophobicContact CE2-CG 3.53Å
597S95.6Very high96.7Very high3 Ų331.2 Ų31.22%0.02117%0.169CC..EExtended strand (participates in β ladder)trans-151.4154.3179.1-174.80000112.3D547 S610 S611 M641D547-S597 WeakPolarHBondContact OD2-CA 3.38Å; D547-S597 WeakPolarHBondContact OD2-CB 3.23Å; D547-S597 PolarHBondContact OD2-OG 3.35Å; S597-S610 CarbonylContact O-C 3.47Å; S597-S610 VanDerWaalsContact O-CA 3.27Å; S597-S610 WeakPolarHBondContact O-CA 3.36Å; S597-S611 PolarHBondContact N-OG 3.18Å; S597-S611 PolarHBondContact O-N 3.41Å; S597-M641 WeakPolarHBondContact O-CE 3.48Å
598I97.9Very high96.7Very high0 Ų028.9 Ų28.90%016%0.155CC..EExtended strand (participates in β ladder)trans-128.7144.6173.661.5174.8000111.2D547 A559 A561 I567 I595 L608 V609D547-I598 HydrophobicContact CB-CG1 4.43Å; D547-I598 PolarHBondContact OD2-N 2.59Å; A559-I598 HydrophobicContact CB-CD1 3.45Å; A559-I598 VanDerWaalsContact CB-CD1 3.45Å; A561-I598 HydrophobicContact CB-CD1 4.41Å; A561-I598 HydrophobicContact CB-CG2 3.82Å; I567-I598 HydrophobicContact CD1-CG2 3.92Å; I567-I598 HydrophobicContact CG1-CG2 4.28Å; I567-I598 HydrophobicContact CG2-CD1 4.45Å; I595-I598 HydrophobicContact CG2-CG2 4.04Å; I598-L608 HydrophobicContact CB-CD1 4.4Å; I598-V609 CarbonylContact C-O 3.55Å; I598-V609 VanDerWaalsContact CA-O 3.26Å; I598-V609 WeakPolarHBondContact CA-O 3.34Å
599K97.9Very high96.7Very high54 Ų5428.9 Ų28.924%0.23516%0.155CC..EExtended strand (participates in β ladder)trans-142.2128.6175-64.9-65.4174.2-169.50111.3D500 L608 V609D500-K599 IonicContact OD2-NZ 3.7Å; K599-L608 WeakPolarHBondContact O-CD1 3.47Å; K599-V609 HydrophobicContact CB-CG2 4.02Å; K599-V609 PolarHBondContact N-O 2.81Å; K599-V609 WeakPolarHBondContact O-CG2 3.23Å; K599-V609 PolarHBondContact O-N 3.18Å
600F98.3Very high96.8Very high18 Ų1823.2 Ų23.28%0.07913%0.129CC..EExtended strand (participates in β ladder)trans-69.3149.5168.7-76.3-85.8000110.7W550 D551 P552 A559 M569 L608 L622W550-F600 WeakPolarHBondContact O-CD2 3.38Å; D551-F600 HydrophobicContact CB-CD1 4.37Å; D551-F600 HydrophobicContact CB-CE1 3.81Å; D551-F600 HydrophobicContact CB-CE2 4.12Å; D551-F600 HydrophobicContact CB-CZ 3.66Å; P552-F600 VanDerWaalsContact CD-CB 3.41Å; P552-F600 HydrophobicContact CG-CB 3.94Å; A559-F600 HydrophobicContact CB-CE2 3.73Å; A559-F600 HydrophobicContact CB-CZ 3.8Å; M569-F600 HydrophobicContact CE-CZ 4.09Å; F600-L608 HydrophobicContact CD1-CD1 3.92Å; F600-L608 HydrophobicContact CD2-CD1 3.93Å; F600-L608 HydrophobicContact CE1-CD1 4.11Å; F600-L608 HydrophobicContact CE2-CD1 4.09Å; F600-L608 HydrophobicContact CG-CD1 3.85Å; F600-L608 HydrophobicContact CZ-CD1 4.19Å; F600-L622 HydrophobicContact CD1-CD1 4.3Å; F600-L622 HydrophobicContact CE1-CD1 3.64Å
601H98.1Very high97Very high1 Ų121.8 Ų21.81%0.00511%0.114CC..  trans-69.3134.2172.9-171.4-87.9000110.6F553 L603 A604 V607 W643 G647 W842F553-H601 WeakPolarHBondContact CE2-O 3.47Å; H601-L603 VanDerWaalsContact C-N 3.32Å; H601-L603 PolarHBondContact ND1-N 3.28Å; H601-L603 PolarHBondContact O-N 3.14Å; H601-A604 VanDerWaalsContact ND1-CB 3.25Å; H601-A604 WeakPolarHBondContact ND1-CB 3.24Å; H601-A604 PolarHBondContact ND1-N 2.97Å; H601-V607 HydrophobicContact CB-CB 3.62Å; H601-V607 HydrophobicContact CB-CG1 3.83Å; H601-V607 WeakPolarHBondContact CB-O 3.37Å; H601-V607 PolarHBondContact N-O 2.98Å; H601-W643 AromaticContact CD2-CD2 3.81Å; H601-W643 AromaticContact CD2-CE2 3.72Å; H601-W643 AromaticContact CD2-CE3 3.81Å; H601-W643 AromaticContact CD2-CH2 3.69Å; H601-W643 AromaticContact CD2-CZ2 3.64Å; H601-W643 AromaticContact CD2-CZ3 3.77Å; H601-G647 WeakPolarHBondContact NE2-CA 2.76Å; H601-G647 PolarHBondContact NE2-O 2.67Å; H601-W842 AromaticContact CD2-CE2 3.9Å; H601-W842 AromaticContact CD2-CZ2 3.84Å; H601-W842 AromaticContact CE1-CD1 3.77Å; H601-W842 AromaticContact CE1-CE2 3.93Å; H601-W842 AromaticContact CE1-NE1 3.5Å; H601-W842 AromaticContact NE2-CD1 3.85Å; H601-W842 AromaticContact NE2-CD2 3.99Å; H601-W842 AromaticContact NE2-CE2 3.26Å; H601-W842 VanDerWaalsContact NE2-CE2 3.26Å; H601-W842 AromaticContact NE2-CZ2 3.52Å; H601-W842 AromaticContact NE2-NE1 3.13Å; H601-W842 PolarHBondContact NE2-NE1 3.21Å; H601-W842 VanDerWaalsContact NE2-NE1 3.13Å
602P96.6Very high97Very high35 Ų3521.1 Ų21.123%0.22711%0.111CC..SBendtrans-72.8-21.2-170.228.1-36.1000113.9F553 W643 H850F553-P602 VanDerWaalsContact CZ-O 3.28Å; F553-P602 WeakPolarHBondContact CZ-O 3.38Å; P602-W643 VanDerWaalsContact CD-CB 3.44Å; P602-W643 VanDerWaalsContact CD-CG 3.49Å; P602-W643 HydrophobicContact CG-CB 3.74Å; P602-W643 HydrophobicContact CG-CG 4.33Å; P602-H850 PolarHBondContact O-CE1 3.12Å; P602-H850 PolarHBondContact O-NE2 3.31Å
603L96.8Very high97Very high3 Ų322.2 Ų22.22%0.01610%0.104CC..SBendtrans-120.2-16.9-174.5-76.3165.3000115.5H601 D646 A836 L837 H850H601-L603 VanDerWaalsContact C-N 3.32Å; H601-L603 PolarHBondContact ND1-N 3.28Å; H601-L603 PolarHBondContact O-N 3.14Å; L603-D646 WeakPolarHBondContact CD1-O 3.21Å; L603-A836 HydrophobicContact CB-CB 4.37Å; L603-A836 HydrophobicContact CD2-CB 3.69Å; L603-A836 PolarHBondContact O-N 2.61Å; L603-L837 PolarHBondContact O-N 3.42Å; L603-H850 VanDerWaalsContact CD2-CD2 3.45Å; L603-H850 WeakPolarHBondContact CD2-CD2 3.24Å; L603-H850 VanDerWaalsContact CD2-NE2 3.34Å; L603-H850 WeakPolarHBondContact CD2-NE2 3.43Å
604A97.5Very high97.1Very high1 Ų119 Ų191%0.0089%0.09CC..EExtended strand (participates in β ladder)trans-121.5116-166.800000108.3H601 V607 L837 W842H601-A604 VanDerWaalsContact ND1-CB 3.25Å; H601-A604 WeakPolarHBondContact ND1-CB 3.24Å; H601-A604 PolarHBondContact ND1-N 2.97Å; A604-V607 HydrophobicContact CB-CG2 4.16Å; A604-L837 CarbonylContact C-O 3.58Å; A604-L837 VanDerWaalsContact CA-O 3.28Å; A604-L837 WeakPolarHBondContact CA-O 3.08Å; A604-L837 HydrophobicContact CB-CB 4.13Å; A604-W842 HydrophobicContact CB-CB 3.75Å; A604-W842 HydrophobicContact CB-CG 4Å
605S97.1Very high97.3Very high29 Ų2918.6 Ų18.620%0.2039%0.091CC..EExtended strand (participates in β ladder)trans-64.8140.6177.658.90000109.9L837 A839S605-L837 PolarHBondContact N-O 2.85Å; S605-L837 PolarHBondContact OG-O 3.36Å; S605-A839 WeakPolarHBondContact O-CB 3.33Å; S605-A839 PolarHBondContact O-N 2.81Å
606G96.3Very high97.4Very high4 Ų419.5 Ų19.54%0.04110%0.097CC..THydrogen-bonded Turntrans8215174.300000115.1L622G606-L622 WeakPolarHBondContact O-CG 3.09Å; G606-L622 PolarHBondContact O-N 3.15Å
607V98Very high97.6Very high2 Ų218.1 Ų18.11%0.0129%0.091CC..EExtended strand (participates in β ladder)trans-116.9129.8175-178.30000110.4H601 A604 L619 W620 A839 W842H601-V607 HydrophobicContact CB-CB 3.62Å; H601-V607 HydrophobicContact CB-CG1 3.83Å; H601-V607 WeakPolarHBondContact CB-O 3.37Å; H601-V607 PolarHBondContact N-O 2.98Å; A604-V607 HydrophobicContact CB-CG2 4.16Å; V607-L619 HydrophobicContact CG1-CD1 3.47Å; V607-L619 VanDerWaalsContact CG1-CD1 3.47Å; V607-L619 HydrophobicContact CG1-CG 4.46Å; V607-W620 WeakPolarHBondContact CA-O 3.46Å; V607-A839 HydrophobicContact CG2-CB 3.65Å; V607-W842 HydrophobicContact CG1-CE3 4.25Å; V607-W842 HydrophobicContact CG1-CH2 4.48Å; V607-W842 HydrophobicContact CG1-CZ3 3.89Å; V607-W842 HydrophobicContact CG2-CE3 4.1Å; V607-W842 HydrophobicContact CG2-CZ3 4.49Å
608L98.4Very high97.7Very high0 Ų019.2 Ų19.20%010%0.095CC..EExtended strand (participates in β ladder)trans-133.4145.4179.9-176.580.7000109.8I567 L588 I598 K599 F600 W620 L622I567-L608 HydrophobicContact CD1-CD2 3.95Å; I567-L608 HydrophobicContact CG2-CD2 4.01Å; L588-L608 HydrophobicContact CD1-CD2 3.93Å; I598-L608 HydrophobicContact CB-CD1 4.4Å; K599-L608 WeakPolarHBondContact O-CD1 3.47Å; F600-L608 HydrophobicContact CD1-CD1 3.92Å; F600-L608 HydrophobicContact CD2-CD1 3.93Å; F600-L608 HydrophobicContact CE1-CD1 4.11Å; F600-L608 HydrophobicContact CE2-CD1 4.09Å; F600-L608 HydrophobicContact CG-CD1 3.85Å; F600-L608 HydrophobicContact CZ-CD1 4.19Å; L608-W620 HydrophobicContact CB-CB 4.35Å; L608-W620 PolarHBondContact N-O 2.97Å; L608-W620 PolarHBondContact O-N 3.41Å; L608-L622 HydrophobicContact CB-CD2 4.08Å; L608-L622 HydrophobicContact CB-CG 4.47Å; L608-L622 HydrophobicContact CD2-CD2 4.46Å
609V98.5Very high97.7Very high1 Ų119.3 Ų19.31%0.00610%0.095CC..EExtended strand (participates in β ladder)trans-117.2149.8165.9-68.90000112I598 K599 V617 R618 L619 M641 W643 L650I598-V609 CarbonylContact C-O 3.55Å; I598-V609 VanDerWaalsContact CA-O 3.26Å; I598-V609 WeakPolarHBondContact CA-O 3.34Å; K599-V609 HydrophobicContact CB-CG2 4.02Å; K599-V609 PolarHBondContact N-O 2.81Å; K599-V609 WeakPolarHBondContact O-CG2 3.23Å; K599-V609 PolarHBondContact O-N 3.18Å; V609-V617 HydrophobicContact CB-CG1 4.41Å; V609-R618 CarbonylContact C-O 3.53Å; V609-R618 WeakPolarHBondContact CA-O 3.08Å; V609-L619 HydrophobicContact CG1-CB 4.32Å; V609-L619 HydrophobicContact CG1-CD1 3.52Å; V609-M641 HydrophobicContact CG2-CE 4.41Å; V609-W643 HydrophobicContact CB-CZ2 4.36Å; V609-W643 HydrophobicContact CG1-CH2 4.14Å; V609-W643 HydrophobicContact CG1-CZ2 3.36Å; V609-W643 HydrophobicContact CG2-CZ2 4.15Å; V609-L650 HydrophobicContact CB-CD2 4.38Å; V609-L650 HydrophobicContact CG1-CD2 4.22Å; V609-L650 HydrophobicContact CG2-CD1 3.93Å; V609-L650 HydrophobicContact CG2-CD2 4.23Å
610S98.6Very high97.7Very high0 Ų016.9 Ų16.90%09%0.085CC..EExtended strand (participates in β ladder)trans-137.4143.617659.80000111.9H591 S597 V617 R618 W620H591-S610 PolarHBondContact CD2-OG 3.14Å; H591-S610 PolarHBondContact NE2-OG 2.88Å; S597-S610 CarbonylContact O-C 3.47Å; S597-S610 VanDerWaalsContact O-CA 3.27Å; S597-S610 WeakPolarHBondContact O-CA 3.36Å; S610-V617 CarbonylContact O-C 3.41Å; S610-V617 WeakPolarHBondContact O-CA 3.45Å; S610-R618 PolarHBondContact N-O 3.39Å; S610-R618 PolarHBondContact O-N 2.96Å; S610-W620 PolarHBondContact OG-NE1 2.94Å
611S98Very high97.7Very high0 Ų017 Ų170%09%0.086CC..EExtended strand (participates in β ladder)trans-108.2148.8169.656.90000110.8I595 Y596 S597 M641I595-S611 CarbonylContact C-O 3.45Å; I595-S611 WeakPolarHBondContact CA-O 3.46Å; I595-S611 VanDerWaalsContact CG2-O 3.31Å; I595-S611 WeakPolarHBondContact CG2-O 3.46Å; Y596-S611 PolarHBondContact N-O 3.48Å; S597-S611 PolarHBondContact N-OG 3.18Å; S597-S611 PolarHBondContact O-N 3.41Å; S611-M641 VanDerWaalsContact N-CE 3.33Å
612S97.5Very high97.6Very high0 Ų017.9 Ų17.90%09%0.091CC..EExtended strand (participates in β ladder)trans-138.3163.8-179168.20000112H591 E593 K594 D614 L615 T616H591-S612 WeakPolarHBondContact CE1-CB 3.42Å; H591-S612 WeakPolarHBondContact ND1-CB 3.35Å; E593-S612 PolarHBondContact O-OG 2.73Å; K594-S612 CarbonylContact O-C 3.58Å; K594-S612 WeakPolarHBondContact O-CA 3.14Å; K594-S612 PolarHBondContact O-OG 2.64Å; K594-S612 VanDerWaalsContact O-OG 3.08Å; S612-D614 VanDerWaalsContact CB-OD1 3.3Å; S612-D614 WeakPolarHBondContact CB-OD1 3.47Å; S612-D614 PolarHBondContact O-N 2.81Å; S612-D614 PolarHBondContact OG-N 3.21Å; S612-D614 PolarHBondContact OG-OD1 2.86Å; S612-L615 PolarHBondContact O-N 2.97Å; S612-T616 PolarHBondContact N-O 3.29Å
613Y96.3Very high97.5Very high124 Ų12422 Ų2249%0.48611%0.107SC..THydrogen-bonded Turntrans-64.6-11167.4-169.6-117000113.2E593 K594 Y596 L615E593-Y613 HydrophobicContact CB-CD1 4.24Å; E593-Y613 HydrophobicContact CG-CD1 4.3Å; K594-Y613 PolarHBondContact O-N 2.86Å; Y596-Y613 VanDerWaalsContact CE2-CA 3.49Å; Y596-Y613 AromaticContact CE2-CD2 3.83Å; Y596-Y613 HydrophobicContact CE2-CD2 3.83Å; Y596-Y613 HydrophobicContact CE2-CG 4.22Å; Y596-Y613 AromaticContact CZ-CD2 3.72Å; Y596-Y613 WeakPolarHBondContact OH-CD2 3.41Å; Y613-L615 PolarHBondContact O-N 2.85Å; Y613-L615 VanDerWaalsContact O-N 3.09Å
614D96.9Very high97.4Very high27 Ų2724.8 Ų24.814%0.14413%0.126CC..THydrogen-bonded Turntrans-716.7167.675.36.6000113.6H591 T592 E593 S612 T616 R618H591-D614 IonicContact CE1-OD1 3.54Å; H591-D614 IonicContact CE1-OD2 3.33Å; H591-D614 IonicContact CG-OD2 2.63Å; H591-D614 IonicContact ND1-OD1 3.92Å; H591-D614 PolarHBondContact ND1-OD1 3.26Å; H591-D614 IonicContact ND1-OD2 3.15Å; H591-D614 PolarHBondContact ND1-OD2 3.02Å; T592-D614 PolarHBondContact N-OD2 3.01Å; T592-D614 VanDerWaalsContact OG1-CB 3.31Å; T592-D614 WeakPolarHBondContact OG1-CB 3.44Å; E593-D614 HydrophobicContact CB-CB 4.1Å; E593-D614 HydrophobicContact CG-CB 4.26Å; S612-D614 VanDerWaalsContact CB-OD1 3.3Å; S612-D614 WeakPolarHBondContact CB-OD1 3.47Å; S612-D614 PolarHBondContact O-N 2.81Å; S612-D614 PolarHBondContact OG-N 3.21Å; S612-D614 PolarHBondContact OG-OD1 2.86Å; D614-T616 VanDerWaalsContact CG-OG1 3.27Å; D614-T616 PolarHBondContact O-N 2.73Å; D614-T616 WeakPolarHBondContact OD1-CB 3.42Å; D614-T616 PolarHBondContact OD1-N 3.48Å; D614-T616 PolarHBondContact OD1-OG1 2.77Å; D614-T616 PolarHBondContact OD2-OG1 2.83Å; D614-R618 IonicContact OD2-CZ 2.86Å; D614-R618 IonicContact OD2-NE 2.7Å; D614-R618 IonicContact OD2-NH2 2.94Å; D614-R618 PolarHBondContact OD2-NH2 2.73Å
615L97.9Very high97.3Very high58 Ų5825.7 Ų25.730%0.30414%0.136SC..SBendtrans64.315.7179.1-47.3-179.1000114S612 Y613 D636S612-L615 PolarHBondContact O-N 2.97Å; Y613-L615 PolarHBondContact O-N 2.85Å; Y613-L615 VanDerWaalsContact O-N 3.09Å; L615-D636 VanDerWaalsContact CD2-C 3.47Å; L615-D636 WeakPolarHBondContact CD2-O 3.34Å
616T98.1Very high97.2Very high21 Ų2130.8 Ų30.813%0.12916%0.157CC..  trans-112.2153.6176.973.40000112.2H591 S612 D614 R618 I630H591-T616 PolarHBondContact CE1-OG1 3.14Å; S612-T616 PolarHBondContact N-O 3.29Å; D614-T616 VanDerWaalsContact CG-OG1 3.27Å; D614-T616 PolarHBondContact O-N 2.73Å; D614-T616 WeakPolarHBondContact OD1-CB 3.42Å; D614-T616 PolarHBondContact OD1-N 3.48Å; D614-T616 PolarHBondContact OD1-OG1 2.77Å; D614-T616 PolarHBondContact OD2-OG1 2.83Å; T616-R618 PolarHBondContact OG1-NE 3.29Å; T616-I630 HydrophobicContact CG2-CG2 3.8Å
617V98.6Very high97.2Very high0 Ų033.6 Ų33.60%017%0.169CC..EExtended strand (participates in β ladder)trans-110.8125.7163.6175.30000108.4V609 S610 L631 V638 M641 L650 T652V609-V617 HydrophobicContact CB-CG1 4.41Å; S610-V617 CarbonylContact O-C 3.41Å; S610-V617 WeakPolarHBondContact O-CA 3.45Å; V617-L631 HydrophobicContact CB-CB 4.12Å; V617-L631 HydrophobicContact CB-CD1 4.25Å; V617-L631 HydrophobicContact CB-CG 4.48Å; V617-L631 HydrophobicContact CG1-CD1 4.02Å; V617-L631 PolarHBondContact N-O 2.88Å; V617-L631 VanDerWaalsContact N-O 3.13Å; V617-L631 WeakPolarHBondContact O-CB 3.43Å; V617-L631 PolarHBondContact O-N 2.83Å; V617-V638 HydrophobicContact CG2-CG2 4.36Å; V617-M641 HydrophobicContact CB-SD 4.25Å; V617-M641 HydrophobicContact CG1-SD 3.5Å; V617-M641 VanDerWaalsContact CG1-SD 3.5Å; V617-M641 HydrophobicContact CG2-SD 3.7Å; V617-L650 HydrophobicContact CG1-CD2 3.77Å; V617-T652 HydrophobicContact CG2-CG2 4.34Å
618R98.5Very high97.2Very high25 Ų2536.5 Ų36.59%0.09419%0.187CC..EExtended strand (participates in β ladder)trans-110.6141-176.4-68.1178.9-172.5-148.321111.3G590 H591 V609 S610 D614 T616 W620 Q627 K629 I630G590-R618 PolarHBondContact O-NH1 3.46Å; G590-R618 PolarHBondContact O-NH2 2.6Å; H591-R618 WeakPolarHBondContact CE1-CD 3.45Å; H591-R618 VanDerWaalsContact CE1-CG 3.49Å; H591-R618 WeakPolarHBondContact CE1-CG 3.28Å; H591-R618 WeakPolarHBondContact ND1-CD 2.91Å; H591-R618 PolarHBondContact ND1-NE 3.45Å; V609-R618 CarbonylContact C-O 3.53Å; V609-R618 WeakPolarHBondContact CA-O 3.08Å; S610-R618 PolarHBondContact N-O 3.39Å; S610-R618 PolarHBondContact O-N 2.96Å; D614-R618 IonicContact OD2-CZ 2.86Å; D614-R618 IonicContact OD2-NE 2.7Å; D614-R618 IonicContact OD2-NH2 2.94Å; D614-R618 PolarHBondContact OD2-NH2 2.73Å; T616-R618 PolarHBondContact OG1-NE 3.29Å; R618-W620 HydrophobicContact CB-CZ2 3.98Å; R618-Q627 HydrophobicContact CB-CG 4.38Å; R618-K629 WeakPolarHBondContact CA-O 3.42Å; R618-I630 HydrophobicContact CG-CG1 4.39Å; R618-I630 HydrophobicContact CG-CG2 4.49Å
619L98.4Very high97.1Very high3 Ų339.7 Ų39.72%0.01620%0.201CC..EExtended strand (participates in β ladder)trans-104.2129.4174.4-179.671.4000109.1V607 V609 V628 K629 W643 P664 W842 L843V607-L619 HydrophobicContact CG1-CD1 3.47Å; V607-L619 VanDerWaalsContact CG1-CD1 3.47Å; V607-L619 HydrophobicContact CG1-CG 4.46Å; V609-L619 HydrophobicContact CG1-CB 4.32Å; V609-L619 HydrophobicContact CG1-CD1 3.52Å; L619-V628 HydrophobicContact CD2-CB 4.4Å; L619-V628 PolarHBondContact O-N 2.78Å; L619-K629 HydrophobicContact CB-CB 3.87Å; L619-K629 HydrophobicContact CD2-CB 3.98Å; L619-K629 PolarHBondContact N-O 2.89Å; L619-K629 PolarHBondContact O-N 3.12Å; L619-W643 HydrophobicContact CD1-CH2 4.15Å; L619-W643 HydrophobicContact CD1-CZ2 4.04Å; L619-P664 HydrophobicContact CD2-CB 4.42Å; L619-W842 HydrophobicContact CD1-CH2 4.21Å; L619-W842 HydrophobicContact CD1-CZ3 4.16Å; L619-W842 HydrophobicContact CD2-CH2 4.13Å; L619-W842 HydrophobicContact CD2-CZ3 3.91Å; L619-L843 HydrophobicContact CD2-CD2 4.11Å
620W98.4Very high97Very high3 Ų342.4 Ų42.41%0.01121%0.214CC..EExtended strand (participates in β ladder)trans-118.4141.4-175.2-54.391000111.3L588 V607 L608 S610 R618 Q627L588-W620 HydrophobicContact CB-CD2 4.15Å; L588-W620 HydrophobicContact CB-CE3 3.82Å; L588-W620 HydrophobicContact CB-CH2 4.37Å; L588-W620 HydrophobicContact CB-CZ3 3.93Å; L588-W620 HydrophobicContact CD1-CB 3.9Å; L588-W620 HydrophobicContact CD1-CD2 3.98Å; L588-W620 HydrophobicContact CD1-CE3 4.24Å; L588-W620 HydrophobicContact CD1-CG 3.82Å; L588-W620 HydrophobicContact CD2-CE3 4.18Å; L588-W620 HydrophobicContact CG-CE3 4.31Å; V607-W620 WeakPolarHBondContact CA-O 3.46Å; L608-W620 HydrophobicContact CB-CB 4.35Å; L608-W620 PolarHBondContact N-O 2.97Å; L608-W620 PolarHBondContact O-N 3.41Å; S610-W620 PolarHBondContact OG-NE1 2.94Å; R618-W620 HydrophobicContact CB-CZ2 3.98Å; W620-Q627 HydrophobicContact CE3-CB 3.88Å; W620-Q627 HydrophobicContact CH2-CB 4.25Å; W620-Q627 HydrophobicContact CZ3-CB 3.71Å
621N97.4Very high97Very high20 Ų2042.4 Ų42.411%0.10721%0.214CC..EExtended strand (participates in β ladder)trans-103.9111.5166.3175.8-15.5000108.9E623 S624 G625 E626 V628 L843N621-E623 VanDerWaalsContact C-N 3.3Å; N621-E623 PolarHBondContact O-N 2.58Å; N621-E623 WeakPolarHBondContact OD1-CB 3.33Å; N621-E623 PolarHBondContact OD1-N 3.4Å; N621-S624 WeakPolarHBondContact CB-OG 3.36Å; N621-S624 VanDerWaalsContact CG-OG 3.29Å; N621-S624 PolarHBondContact O-N 2.8Å; N621-S624 PolarHBondContact O-OG 2.84Å; N621-S624 VanDerWaalsContact O-OG 3.09Å; N621-S624 PolarHBondContact OD1-N 3.23Å; N621-G625 WeakPolarHBondContact O-CA 3.24Å; N621-G625 PolarHBondContact O-N 3.05Å; N621-E626 PolarHBondContact N-O 3.21Å; N621-E626 PolarHBondContact O-N 2.8Å; N621-V628 HydrophobicContact CB-CG2 3.48Å; N621-V628 VanDerWaalsContact CB-CG2 3.48Å; N621-L843 HydrophobicContact CB-CD1 4.37Å
622L96.8Very high97Very high19 Ų1945.4 Ų45.410%0.09923%0.233CC..THydrogen-bonded Turntrans-71.8-20.5-175.6-54.7-176000113.6M569 L586 L588 F600 G606 L608M569-L622 HydrophobicContact SD-CD1 3.97Å; M569-L622 HydrophobicContact SD-CD2 3.96Å; L586-L622 WeakPolarHBondContact CD2-O 3.35Å; L588-L622 HydrophobicContact CD1-CD2 3.64Å; L588-L622 HydrophobicContact CD2-CD2 4.32Å; L588-L622 HydrophobicContact CG-CD2 4.48Å; F600-L622 HydrophobicContact CD1-CD1 4.3Å; F600-L622 HydrophobicContact CE1-CD1 3.64Å; G606-L622 WeakPolarHBondContact O-CG 3.09Å; G606-L622 PolarHBondContact O-N 3.15Å; L608-L622 HydrophobicContact CB-CD2 4.08Å; L608-L622 HydrophobicContact CB-CG 4.47Å; L608-L622 HydrophobicContact CD2-CD2 4.46Å
623E94.3Very high96.9Very high123 Ų12347 Ų4758%0.57525%0.249SC*.THydrogen-bonded Turntrans-72.7-45.1175.9-63172.4-173.500110.5N621N621-E623 VanDerWaalsContact C-N 3.3Å; N621-E623 PolarHBondContact O-N 2.58Å; N621-E623 WeakPolarHBondContact OD1-CB 3.33Å; N621-E623 PolarHBondContact OD1-N 3.4Å
624S94.4Very high97Very high60 Ų6041.3 Ų41.342%0.4223%0.227SC..THydrogen-bonded Turntrans-81.4-23.8176.457.10000113.8N621 E626N621-S624 WeakPolarHBondContact CB-OG 3.36Å; N621-S624 VanDerWaalsContact CG-OG 3.29Å; N621-S624 PolarHBondContact O-N 2.8Å; N621-S624 PolarHBondContact O-OG 2.84Å; N621-S624 VanDerWaalsContact O-OG 3.09Å; N621-S624 PolarHBondContact OD1-N 3.23Å; S624-E626 PolarHBondContact O-N 2.72Å; S624-E626 PolarHBondContact OG-N 2.96Å
625G95.3Very high97Very high21 Ų2146.8 Ų46.822%0.21625%0.252CS..THydrogen-bonded Turntrans72.97.2-16800000114.4N621N621-G625 WeakPolarHBondContact O-CA 3.24Å; N621-G625 PolarHBondContact O-N 3.05Å
626E95Very high97Very high135 Ų13546.6 Ų46.663%0.63125%0.251SS*.EExtended strand (participates in β ladder)trans-99.8153.9-173.4-62.5-174.7164.900113N621 S624N621-E626 PolarHBondContact N-O 3.21Å; N621-E626 PolarHBondContact O-N 2.8Å; S624-E626 PolarHBondContact O-N 2.72Å; S624-E626 PolarHBondContact OG-N 2.96Å
627Q96.8Very high96.8Very high64 Ų6446.9 Ų46.930%0.29925%0.251SS..EExtended strand (participates in β ladder)trans-78.6124.2167.6-178.9-156.4-83.900109.9R618 W620 I630R618-Q627 HydrophobicContact CB-CG 4.38Å; W620-Q627 HydrophobicContact CE3-CB 3.88Å; W620-Q627 HydrophobicContact CH2-CB 4.25Å; W620-Q627 HydrophobicContact CZ3-CB 3.71Å; Q627-I630 HydrophobicContact CG-CG1 4.5Å
628V96.1Very high96.8Very high63 Ų6346.9 Ų46.938%0.38225%0.251SS..EExtended strand (participates in β ladder)trans-95.9-33.1-177.6-1690000112.6L619 N621 L843L619-V628 HydrophobicContact CD2-CB 4.4Å; L619-V628 PolarHBondContact O-N 2.78Å; N621-V628 HydrophobicContact CB-CG2 3.48Å; N621-V628 VanDerWaalsContact CB-CG2 3.48Å; V628-L843 HydrophobicContact CB-CD2 4.45Å; V628-L843 HydrophobicContact CG1-CD1 4.19Å; V628-L843 HydrophobicContact CG1-CD2 3.77Å; V628-L843 HydrophobicContact CG2-CD1 4.15Å
629K96.5Very high96.7Very high67 Ų6746.1 Ų46.129%0.29125%0.248SC..EExtended strand (participates in β ladder)trans-149.4150.3-178-153.266.4158.6175.50111.9R618 L619 L631 T668R618-K629 WeakPolarHBondContact CA-O 3.42Å; L619-K629 HydrophobicContact CB-CB 3.87Å; L619-K629 HydrophobicContact CD2-CB 3.98Å; L619-K629 PolarHBondContact N-O 2.89Å; L619-K629 PolarHBondContact O-N 3.12Å; K629-L631 HydrophobicContact CG-CD2 4.17Å; K629-T668 HydrophobicContact CD-CG2 3.92Å; K629-T668 VanDerWaalsContact CE-CG2 3.4Å; K629-T668 HydrophobicContact CG-CG2 4.2Å
630I98Very high96.6Very high57 Ų5746.2 Ų46.229%0.29225%0.249SC..EExtended strand (participates in β ladder)trans-119.2121.1169.5-51.4-179.7000107.1T616 R618 Q627 T632 T668T616-I630 HydrophobicContact CG2-CG2 3.8Å; R618-I630 HydrophobicContact CG-CG1 4.39Å; R618-I630 HydrophobicContact CG-CG2 4.49Å; Q627-I630 HydrophobicContact CG-CG1 4.5Å; I630-T632 HydrophobicContact CG2-CG2 4.07Å; I630-T668 VanDerWaalsContact O-CB 3.22Å; I630-T668 WeakPolarHBondContact O-CB 3.41Å; I630-T668 WeakPolarHBondContact O-CG2 3.28Å
631L98.4Very high96.5Very high1 Ų146.3 Ų46.31%0.00525%0.25CS..EExtended strand (participates in β ladder)trans-93.4132.8172-47.2179.4000108.4V617 K629 L650 Y662 P664 T668V617-L631 HydrophobicContact CB-CB 4.12Å; V617-L631 HydrophobicContact CB-CD1 4.25Å; V617-L631 HydrophobicContact CB-CG 4.48Å; V617-L631 HydrophobicContact CG1-CD1 4.02Å; V617-L631 PolarHBondContact N-O 2.88Å; V617-L631 VanDerWaalsContact N-O 3.13Å; V617-L631 WeakPolarHBondContact O-CB 3.43Å; V617-L631 PolarHBondContact O-N 2.83Å; K629-L631 HydrophobicContact CG-CD2 4.17Å; L631-L650 HydrophobicContact CD1-CD2 3.81Å; L631-Y662 HydrophobicContact CB-CD1 4Å; L631-Y662 HydrophobicContact CB-CE1 3.94Å; L631-Y662 HydrophobicContact CD1-CD1 4.09Å; L631-Y662 HydrophobicContact CD1-CD2 4.32Å; L631-Y662 HydrophobicContact CD1-CG 3.89Å; L631-Y662 HydrophobicContact CD2-CD1 4.18Å; L631-Y662 HydrophobicContact CG-CD1 4.32Å; L631-P664 HydrophobicContact CD1-CB 4.4Å; L631-P664 HydrophobicContact CD2-CB 4.06Å; L631-T668 WeakPolarHBondContact CA-O 3.43Å
632T96.8Very high96.6Very high63 Ų6346 Ų4639%0.38725%0.25SS..  trans-129.4159.3-171.456.60000110.5I630 Y662 T668I630-T632 HydrophobicContact CG2-CG2 4.07Å; T632-Y662 PolarHBondContact O-OH 2.81Å; T632-T668 PolarHBondContact N-O 2.96Å
633G95.9Very high96.7Very high33 Ų3346.2 Ų46.234%0.3425%0.25SC..  trans126-10.717500000113.8R660G633-R660 PolarHBondContact O-NH2 2.68Å
634H98.2Very high96.8Very high4 Ų440.4 Ų40.42%0.01922%0.223CC..  trans-70.5139.2169.9-51.490.6000110.5V638 T652 Y662H634-V638 HydrophobicContact CB-CG2 4.18Å; H634-T652 PolarHBondContact NE2-OG1 2.69Å; H634-Y662 AromaticContact CE1-CE2 3.78Å; H634-Y662 AromaticContact CE1-CZ 3.66Å; H634-Y662 PolarHBondContact CE1-OH 2.76Å; H634-Y662 AromaticContact NE2-CE2 3.94Å
635Q97.5Very high96.9Very high143 Ų14340.8 Ų40.867%0.66822%0.224SC*.  trans-112.4-2.3-179.8-60.3-58.3-53.200113.1D656Q635-D656 HydrophobicContact CB-CB 4.03Å; Q635-D656 PolarHBondContact N-OD2 3.42Å
636D96.6Very high96.9Very high53 Ų5342.5 Ų42.528%0.28323%0.228SC..SBendtrans-155.3-176.2178.1-156.2-24.1000108.8L615 V638 C654 K655 D656L615-D636 VanDerWaalsContact CD2-C 3.47Å; L615-D636 WeakPolarHBondContact CD2-O 3.34Å; D636-V638 PolarHBondContact O-N 3.25Å; D636-C654 PolarHBondContact O-SG 2.87Å; D636-K655 HydrophobicContact CB-CB 3.97Å; D636-K655 HydrophobicContact CB-CG 4.48Å; D636-K655 WeakPolarHBondContact OD2-CG 3.07Å; D636-D656 HydrophobicContact CB-CB 4.01Å
637Q95.6Very high96.9Very high28 Ų2836.1 Ų36.113%0.13120%0.198CC..  trans-48.8127.4179.6176174.316.900112.7E498 Y596 F639 C654 K655E498-Q637 PolarHBondContact OE1-NE2 3.34Å; Y596-Q637 HydrophobicContact CD2-CG 3.98Å; Y596-Q637 HydrophobicContact CE1-CG 4.32Å; Y596-Q637 VanDerWaalsContact CE1-NE2 3.26Å; Y596-Q637 HydrophobicContact CE2-CB 4.15Å; Y596-Q637 HydrophobicContact CE2-CG 3.53Å; Q637-F639 HydrophobicContact CG-CD1 4.04Å; Q637-F639 HydrophobicContact CG-CE1 4.22Å; Q637-F639 PolarHBondContact O-N 3.09Å; Q637-C654 WeakPolarHBondContact O-CA 3.41Å; Q637-C654 PolarHBondContact O-SG 2.86Å; Q637-K655 HydrophobicContact CB-CB 4.16Å; Q637-K655 HydrophobicContact CB-CD 4.25Å; Q637-K655 WeakPolarHBondContact O-CB 3.42Å; Q637-K655 PolarHBondContact O-N 3.22Å
638V97.1Very high96.9Very high0 Ų036.3 Ų36.30%020%0.198CC..EExtended strand (participates in β ladder)trans-80.1111.7169.2-177.20000108.5V617 H634 D636 M641V617-V638 HydrophobicContact CG2-CG2 4.36Å; H634-V638 HydrophobicContact CB-CG2 4.18Å; D636-V638 PolarHBondContact O-N 3.25Å; V638-M641 HydrophobicContact CG1-CG 3.97Å
639F96.2Very high97Very high9 Ų935.6 Ų35.64%0.03919%0.192CC..EExtended strand (participates in β ladder)trans-76.9-31.5-178.6-66.5-45.1000113.3E498 Q637 V653 K655 A683E498-F639 WeakPolarHBondContact CG-O 3.25Å; Q637-F639 HydrophobicContact CG-CD1 4.04Å; Q637-F639 HydrophobicContact CG-CE1 4.22Å; Q637-F639 PolarHBondContact O-N 3.09Å; F639-V653 HydrophobicContact CB-CG1 4.29Å; F639-V653 PolarHBondContact N-O 3.45Å; F639-K655 HydrophobicContact CD2-CB 4.31Å; F639-K655 HydrophobicContact CE1-CB 3.9Å; F639-K655 HydrophobicContact CE1-CD 4.05Å; F639-K655 HydrophobicContact CE1-CG 4.2Å; F639-K655 VanDerWaalsContact CE2-CA 3.44Å; F639-K655 HydrophobicContact CE2-CB 3.6Å; F639-K655 HydrophobicContact CE2-CG 4.01Å; F639-K655 HydrophobicContact CZ-CB 3.36Å; F639-K655 HydrophobicContact CZ-CD 3.74Å; F639-K655 HydrophobicContact CZ-CG 3.47Å; F639-K655 VanDerWaalsContact CZ-CG 3.47Å; F639-A683 CarbonylContact C-O 3.59Å; F639-A683 HydrophobicContact CB-CB 4.3Å; F639-A683 VanDerWaalsContact CB-O 3.25Å; F639-A683 WeakPolarHBondContact CB-O 3.21Å; F639-A683 HydrophobicContact CD2-CB 4.02Å
640G96.4Very high97.1Very high4 Ų432.4 Ų32.44%0.04118%0.178CC..EExtended strand (participates in β ladder)trans-164.6158.2-177.700000113.5T652 V653G640-T652 WeakPolarHBondContact O-CA 3.25Å; G640-V653 PolarHBondContact N-O 2.84Å; G640-V653 PolarHBondContact O-N 3.33Å
641M98.1Very high97.2Very high6 Ų629.7 Ų29.73%0.0316%0.164CC..EExtended strand (participates in β ladder)trans-140.3147.9177.7-51.4-179.3-71.900111S597 V609 S611 V617 V638 L650 A651 T652S597-M641 WeakPolarHBondContact O-CE 3.48Å; V609-M641 HydrophobicContact CG2-CE 4.41Å; S611-M641 VanDerWaalsContact N-CE 3.33Å; V617-M641 HydrophobicContact CB-SD 4.25Å; V617-M641 HydrophobicContact CG1-SD 3.5Å; V617-M641 VanDerWaalsContact CG1-SD 3.5Å; V617-M641 HydrophobicContact CG2-SD 3.7Å; V638-M641 HydrophobicContact CG1-CG 3.97Å; M641-L650 HydrophobicContact CB-CD1 4.42Å; M641-A651 CarbonylContact C-O 3.49Å; M641-A651 WeakPolarHBondContact CA-O 3.45Å; M641-T652 HydrophobicContact CG-CG2 4.03Å
642A98.4Very high97.2Very high13 Ų1329.6 Ų29.611%0.10716%0.164CC..EExtended strand (participates in β ladder)trans-147.7135.5173.300000112A651 V685 W687A642-A651 PolarHBondContact N-O 3.23Å; A642-A651 PolarHBondContact O-N 3.27Å; A642-V685 HydrophobicContact CB-CG1 4.31Å; A642-V685 WeakPolarHBondContact CB-O 3.39Å; A642-W687 PolarHBondContact O-NE1 2.8Å
643W98.4Very high97.3Very high23 Ų2326.6 Ų26.69%0.08715%0.145CC..EExtended strand (participates in β ladder)trans-75.1142.4169.9-75.1108.4000110.9H601 P602 V609 L619 L649 L650 P664 W842H601-W643 AromaticContact CD2-CD2 3.81Å; H601-W643 AromaticContact CD2-CE2 3.72Å; H601-W643 AromaticContact CD2-CE3 3.81Å; H601-W643 AromaticContact CD2-CH2 3.69Å; H601-W643 AromaticContact CD2-CZ2 3.64Å; H601-W643 AromaticContact CD2-CZ3 3.77Å; P602-W643 VanDerWaalsContact CD-CB 3.44Å; P602-W643 VanDerWaalsContact CD-CG 3.49Å; P602-W643 HydrophobicContact CG-CB 3.74Å; P602-W643 HydrophobicContact CG-CG 4.33Å; V609-W643 HydrophobicContact CB-CZ2 4.36Å; V609-W643 HydrophobicContact CG1-CH2 4.14Å; V609-W643 HydrophobicContact CG1-CZ2 3.36Å; V609-W643 HydrophobicContact CG2-CZ2 4.15Å; L619-W643 HydrophobicContact CD1-CH2 4.15Å; L619-W643 HydrophobicContact CD1-CZ2 4.04Å; W643-L649 WeakPolarHBondContact CA-O 3.49Å; W643-L650 HydrophobicContact CD2-CD1 3.75Å; W643-L650 HydrophobicContact CE3-CB 4.21Å; W643-L650 HydrophobicContact CE3-CD1 4.15Å; W643-L650 HydrophobicContact CG-CD1 4Å; W643-L650 HydrophobicContact CZ2-CD1 4.42Å; W643-L650 HydrophobicContact CZ3-CB 4.17Å; W643-P664 HydrophobicContact CH2-CG 3.7Å; W643-P664 HydrophobicContact CZ3-CG 3.74Å; W643-W842 AromaticContact CH2-CH2 3.7Å; W643-W842 HydrophobicContact CH2-CH2 3.7Å; W643-W842 AromaticContact CH2-CZ2 3.86Å; W643-W842 HydrophobicContact CH2-CZ2 3.86Å; W643-W842 HydrophobicContact CZ3-CH2 4.2Å; W643-W842 AromaticContact CZ3-CZ2 3.9Å; W643-W842 HydrophobicContact CZ3-CZ2 3.9Å
644S97.8Very high97.3Very high2 Ų225.2 Ų25.21%0.01413%0.13CC..  trans-61.6151.7167.760.70000110D646 G647 K648 L649S644-D646 WeakPolarHBondContact CB-OD1 3.11Å; S644-D646 PolarHBondContact O-N 2.77Å; S644-D646 VanDerWaalsContact O-N 3.1Å; S644-D646 PolarHBondContact OG-OD1 2.75Å; S644-G647 WeakPolarHBondContact O-CA 3.34Å; S644-G647 PolarHBondContact O-N 2.6Å; S644-K648 PolarHBondContact OG-N 3.23Å; S644-L649 PolarHBondContact N-O 3.42Å; S644-L649 PolarHBondContact OG-N 3.39Å; S644-L649 PolarHBondContact OG-O 3.39Å
645P95.3Very high97.3Very high67 Ų6728.3 Ų28.344%0.43514%0.143SC..THydrogen-bonded Turntrans-58.8-26.8-179-24.834.9000113.3G647 W687P645-G647 VanDerWaalsContact C-N 3.34Å; P645-W687 HydrophobicContact CG-CB 4.29Å
646D95.4Very high97.2Very high58 Ų5823.3 Ų23.331%0.3112%0.122SC..THydrogen-bonded Turntrans-87.9317677.6-16.1000114.1L603 S644 K648L603-D646 WeakPolarHBondContact CD1-O 3.21Å; S644-D646 WeakPolarHBondContact CB-OD1 3.11Å; S644-D646 PolarHBondContact O-N 2.77Å; S644-D646 VanDerWaalsContact O-N 3.1Å; S644-D646 PolarHBondContact OG-OD1 2.75Å; D646-K648 HydrophobicContact CB-CG 4.48Å; D646-K648 PolarHBondContact O-N 3.14Å; D646-K648 VanDerWaalsContact O-N 3.14Å; D646-K648 PolarHBondContact OD1-N 3.44Å; D646-K648 VanDerWaalsContact OD1-N 3.11Å; D646-K648 VanDerWaalsContact OD2-CD 3.29Å; D646-K648 WeakPolarHBondContact OD2-CD 3.29Å; D646-K648 WeakPolarHBondContact OD2-CE 3.23Å; D646-K648 WeakPolarHBondContact OD2-CG 3.32Å; D646-K648 IonicContact OD2-NZ 2.73Å; D646-K648 PolarHBondContact OD2-NZ 2.92Å
647G96.4Very high97.1Very high0 Ų022.1 Ų22.10%012%0.122CC..SBendtrans63.514.9177.600000114.6H601 S644 P645 W842H601-G647 WeakPolarHBondContact NE2-CA 2.76Å; H601-G647 PolarHBondContact NE2-O 2.67Å; S644-G647 WeakPolarHBondContact O-CA 3.34Å; S644-G647 PolarHBondContact O-N 2.6Å; P645-G647 VanDerWaalsContact C-N 3.34Å; G647-W842 WeakPolarHBondContact O-CZ2 3.34Å; G647-W842 PolarHBondContact O-NE1 2.98Å
648K96.6Very high97.2Very high69 Ų6924 Ų2430%0.313%0.129SC..SBendtrans-89.3-32.9-179-60.7-167.1-163.2114.30112.7S644 D646 N847S644-K648 PolarHBondContact OG-N 3.23Å; D646-K648 HydrophobicContact CB-CG 4.48Å; D646-K648 PolarHBondContact O-N 3.14Å; D646-K648 VanDerWaalsContact O-N 3.14Å; D646-K648 PolarHBondContact OD1-N 3.44Å; D646-K648 VanDerWaalsContact OD1-N 3.11Å; D646-K648 VanDerWaalsContact OD2-CD 3.29Å; D646-K648 WeakPolarHBondContact OD2-CD 3.29Å; D646-K648 WeakPolarHBondContact OD2-CE 3.23Å; D646-K648 WeakPolarHBondContact OD2-CG 3.32Å; D646-K648 IonicContact OD2-NZ 2.73Å; D646-K648 PolarHBondContact OD2-NZ 2.92Å; K648-N847 WeakPolarHBondContact CE-OD1 3.07Å
649L98.2Very high97.3Very high47 Ų4724 Ų2425%0.24613%0.129CC..  trans-121.6147.3-169.1-58.5176.5000110.9W643 S644 I661 Y662 D663 W687W643-L649 WeakPolarHBondContact CA-O 3.49Å; S644-L649 PolarHBondContact N-O 3.42Å; S644-L649 PolarHBondContact OG-N 3.39Å; S644-L649 PolarHBondContact OG-O 3.39Å; L649-I661 HydrophobicContact CB-CG2 4.01Å; L649-I661 HydrophobicContact CD1-CG2 4.01Å; L649-I661 HydrophobicContact CD2-CG2 4.18Å; L649-I661 HydrophobicContact CG-CG2 4.29Å; L649-Y662 CarbonylContact C-O 3.52Å; L649-Y662 VanDerWaalsContact CA-O 3.24Å; L649-Y662 WeakPolarHBondContact CA-O 3.35Å; L649-D663 HydrophobicContact CD2-CB 3.83Å; L649-W687 HydrophobicContact CB-CH2 3.87Å; L649-W687 HydrophobicContact CB-CZ2 3.76Å; L649-W687 HydrophobicContact CD1-CH2 3.83Å
650L98.7Very high97.4Very high0 Ų023.7 Ų23.70%013%0.128CC..EExtended strand (participates in β ladder)trans-117.8120.9172.9-173.373.2000109.3V609 V617 L631 M641 W643 I661 Y662V609-L650 HydrophobicContact CB-CD2 4.38Å; V609-L650 HydrophobicContact CG1-CD2 4.22Å; V609-L650 HydrophobicContact CG2-CD1 3.93Å; V609-L650 HydrophobicContact CG2-CD2 4.23Å; V617-L650 HydrophobicContact CG1-CD2 3.77Å; L631-L650 HydrophobicContact CD1-CD2 3.81Å; M641-L650 HydrophobicContact CB-CD1 4.42Å; W643-L650 HydrophobicContact CD2-CD1 3.75Å; W643-L650 HydrophobicContact CE3-CB 4.21Å; W643-L650 HydrophobicContact CE3-CD1 4.15Å; W643-L650 HydrophobicContact CG-CD1 4Å; W643-L650 HydrophobicContact CZ2-CD1 4.42Å; W643-L650 HydrophobicContact CZ3-CB 4.17Å; L650-I661 CarbonylContact O-C 3.58Å; L650-I661 WeakPolarHBondContact O-CA 3.4Å; L650-Y662 PolarHBondContact N-O 3.15Å; L650-Y662 PolarHBondContact O-N 3.22Å
651A98.8Very high97.5Very high0 Ų023.6 Ų23.60%013%0.126CC..EExtended strand (participates in β ladder)trans-91.6143.8171.900000110.4M641 A642 R660 I661 V685 W687 L694M641-A651 CarbonylContact C-O 3.49Å; M641-A651 WeakPolarHBondContact CA-O 3.45Å; A642-A651 PolarHBondContact N-O 3.23Å; A642-A651 PolarHBondContact O-N 3.27Å; A651-R660 CarbonylContact C-O 3.58Å; A651-R660 VanDerWaalsContact CA-O 3.27Å; A651-R660 WeakPolarHBondContact CA-O 3.17Å; A651-I661 HydrophobicContact CB-CG1 4.42Å; A651-V685 HydrophobicContact CB-CG2 4.17Å; A651-W687 HydrophobicContact CB-CZ2 3.85Å; A651-L694 HydrophobicContact CB-CD1 3.84Å; A651-L694 HydrophobicContact CB-CD2 3.69Å; A651-L694 HydrophobicContact CB-CG 4.44Å
652T98.7Very high97.6Very high0 Ų023.3 Ų23.30%013%0.125CC..EExtended strand (participates in β ladder)trans-135.4141.417469.80000110.5V617 H634 G640 M641 V659 R660 Y662V617-T652 HydrophobicContact CG2-CG2 4.34Å; H634-T652 PolarHBondContact NE2-OG1 2.69Å; G640-T652 WeakPolarHBondContact O-CA 3.25Å; M641-T652 HydrophobicContact CG-CG2 4.03Å; T652-V659 WeakPolarHBondContact O-CA 3.38Å; T652-R660 PolarHBondContact N-O 2.56Å; T652-R660 PolarHBondContact O-N 2.83Å; T652-Y662 HydrophobicContact CG2-CD2 4.23Å; T652-Y662 HydrophobicContact CG2-CE2 4.05Å
653V98.4Very high97.5Very high0 Ų023 Ų230%012%0.122CC..EExtended strand (participates in β ladder)trans-115.7133169.559.30000109.2F639 G640 V659 P677 A683 V685 V696F639-V653 HydrophobicContact CB-CG1 4.29Å; F639-V653 PolarHBondContact N-O 3.45Å; G640-V653 PolarHBondContact N-O 2.84Å; G640-V653 PolarHBondContact O-N 3.33Å; V653-V659 HydrophobicContact CB-CG2 4.28Å; V653-V659 HydrophobicContact CG2-CG2 4.03Å; V653-P677 HydrophobicContact CG2-CG 4.45Å; V653-A683 HydrophobicContact CB-CB 4.45Å; V653-A683 HydrophobicContact CG1-CB 3.91Å; V653-A683 HydrophobicContact CG2-CB 3.66Å; V653-V685 HydrophobicContact CB-CB 4.35Å; V653-V685 HydrophobicContact CB-CG1 4.47Å; V653-V685 HydrophobicContact CG1-CB 3.94Å; V653-V685 HydrophobicContact CG1-CG1 3.92Å; V653-V696 HydrophobicContact CG2-CG1 4.03Å
654C97.4Very high97.4Very high3 Ų322 Ų222%0.0212%0.118CC..EExtended strand (participates in β ladder)trans-131.9150.3-167.9-176.70000111.8D636 Q637 D656 G657 K658D636-C654 PolarHBondContact O-SG 2.87Å; Q637-C654 WeakPolarHBondContact O-CA 3.41Å; Q637-C654 PolarHBondContact O-SG 2.86Å; C654-D656 VanDerWaalsContact CB-OD1 3.23Å; C654-D656 WeakPolarHBondContact CB-OD1 3.26Å; C654-D656 PolarHBondContact O-N 3.42Å; C654-D656 PolarHBondContact SG-OD1 2.79Å; C654-D656 PolarHBondContact SG-OD2 3.36Å; C654-G657 PolarHBondContact O-N 2.87Å; C654-K658 PolarHBondContact N-O 2.87Å
655K96.4Very high97.2Very high69 Ų6924.8 Ų24.830%0.313%0.128SC..THydrogen-bonded Turntrans-64.4-18.9177.6-171.9173171.7-160.90113.6D636 Q637 F639 G657D636-K655 HydrophobicContact CB-CB 3.97Å; D636-K655 HydrophobicContact CB-CG 4.48Å; D636-K655 WeakPolarHBondContact OD2-CG 3.07Å; Q637-K655 HydrophobicContact CB-CB 4.16Å; Q637-K655 HydrophobicContact CB-CD 4.25Å; Q637-K655 WeakPolarHBondContact O-CB 3.42Å; Q637-K655 PolarHBondContact O-N 3.22Å; F639-K655 HydrophobicContact CD2-CB 4.31Å; F639-K655 HydrophobicContact CE1-CB 3.9Å; F639-K655 HydrophobicContact CE1-CD 4.05Å; F639-K655 HydrophobicContact CE1-CG 4.2Å; F639-K655 VanDerWaalsContact CE2-CA 3.44Å; F639-K655 HydrophobicContact CE2-CB 3.6Å; F639-K655 HydrophobicContact CE2-CG 4.01Å; F639-K655 HydrophobicContact CZ-CB 3.36Å; F639-K655 HydrophobicContact CZ-CD 3.74Å; F639-K655 HydrophobicContact CZ-CG 3.47Å; F639-K655 VanDerWaalsContact CZ-CG 3.47Å; K655-G657 PolarHBondContact O-N 2.79Å
656D96Very high97.1Very high39 Ų3929.5 Ų29.521%0.20914%0.142CC..THydrogen-bonded Turntrans-68.38171.469.69.8000114Q635 D636 C654 K658 R660Q635-D656 HydrophobicContact CB-CB 4.03Å; Q635-D656 PolarHBondContact N-OD2 3.42Å; D636-D656 HydrophobicContact CB-CB 4.01Å; C654-D656 VanDerWaalsContact CB-OD1 3.23Å; C654-D656 WeakPolarHBondContact CB-OD1 3.26Å; C654-D656 PolarHBondContact O-N 3.42Å; C654-D656 PolarHBondContact SG-OD1 2.79Å; C654-D656 PolarHBondContact SG-OD2 3.36Å; D656-K658 VanDerWaalsContact C-N 3.35Å; D656-K658 WeakPolarHBondContact OD1-CB 3.49Å; D656-K658 PolarHBondContact OD1-N 2.83Å; D656-K658 VanDerWaalsContact OD1-N 3.16Å; D656-R660 IonicContact OD1-CZ 3.88Å; D656-R660 IonicContact OD1-NH1 3.32Å; D656-R660 PolarHBondContact OD1-NH1 3.33Å; D656-R660 IonicContact OD1-NH2 3.82Å; D656-R660 IonicContact OD2-CZ 3.67Å; D656-R660 VanDerWaalsContact OD2-CZ 3.27Å; D656-R660 IonicContact OD2-NH1 3.53Å; D656-R660 PolarHBondContact OD2-NH1 2.72Å; D656-R660 IonicContact OD2-NH2 2.84Å; D656-R660 PolarHBondContact OD2-NH2 3.26Å
657G95.7Very high97Very high28 Ų2828.4 Ų28.429%0.28914%0.139SC..SBendtrans78.518.3175.500000113.1C654 K655 G676C654-G657 PolarHBondContact O-N 2.87Å; K655-G657 PolarHBondContact O-N 2.79Å; G657-G676 PolarHBondContact O-N 3.02Å
658K97.8Very high97Very high67 Ų6731.2 Ų31.229%0.29116%0.156SC..EExtended strand (participates in β ladder)trans-121.1146.9178.5-57.2-162.7-170.3-178.30114.3C654 D656 R660 E673 G674C654-K658 PolarHBondContact N-O 2.87Å; D656-K658 VanDerWaalsContact C-N 3.35Å; D656-K658 WeakPolarHBondContact OD1-CB 3.49Å; D656-K658 PolarHBondContact OD1-N 2.83Å; D656-K658 VanDerWaalsContact OD1-N 3.16Å; K658-R660 HydrophobicContact CB-CG 4.49Å; K658-E673 IonicContact NZ-OE1 2.94Å; K658-E673 PolarHBondContact NZ-OE1 2.79Å; K658-E673 IonicContact NZ-OE2 2.72Å; K658-E673 PolarHBondContact NZ-OE2 2.98Å; K658-G674 VanDerWaalsContact CA-O 3.26Å; K658-G674 WeakPolarHBondContact CA-O 3.32Å
659V98.4Very high97Very high0 Ų029.9 Ų29.90%016%0.158CC..EExtended strand (participates in β ladder)trans-104136.6160.8177.20000107.9T652 V653 E673 G674 L694 V696 F710 L715T652-V659 WeakPolarHBondContact O-CA 3.38Å; V653-V659 HydrophobicContact CB-CG2 4.28Å; V653-V659 HydrophobicContact CG2-CG2 4.03Å; V659-E673 WeakPolarHBondContact O-CA 3.09Å; V659-G674 PolarHBondContact N-O 3Å; V659-G674 PolarHBondContact O-N 3.07Å; V659-L694 HydrophobicContact CG1-CD1 3.65Å; V659-V696 HydrophobicContact CG2-CG2 4.14Å; V659-F710 HydrophobicContact CG2-CE2 4.29Å; V659-F710 HydrophobicContact CG2-CZ 4.28Å; V659-L715 HydrophobicContact CG1-CD1 4.13Å; V659-L715 HydrophobicContact CG1-CD2 4.17Å
660R98.6Very high97Very high2 Ų229.3 Ų29.31%0.00816%0.158CC..EExtended strand (participates in β ladder)trans-132.6147.3-177.1-60.1179.6176.785-11.4111.1G633 A651 T652 D656 K658 Y662 P670 Q672 E673G633-R660 PolarHBondContact O-NH2 2.68Å; A651-R660 CarbonylContact C-O 3.58Å; A651-R660 VanDerWaalsContact CA-O 3.27Å; A651-R660 WeakPolarHBondContact CA-O 3.17Å; T652-R660 PolarHBondContact N-O 2.56Å; T652-R660 PolarHBondContact O-N 2.83Å; D656-R660 IonicContact OD1-CZ 3.88Å; D656-R660 IonicContact OD1-NH1 3.32Å; D656-R660 PolarHBondContact OD1-NH1 3.33Å; D656-R660 IonicContact OD1-NH2 3.82Å; D656-R660 IonicContact OD2-CZ 3.67Å; D656-R660 VanDerWaalsContact OD2-CZ 3.27Å; D656-R660 IonicContact OD2-NH1 3.53Å; D656-R660 PolarHBondContact OD2-NH1 2.72Å; D656-R660 IonicContact OD2-NH2 2.84Å; D656-R660 PolarHBondContact OD2-NH2 3.26Å; K658-R660 HydrophobicContact CB-CG 4.49Å; R660-Y662 HydrophobicContact CB-CD2 4.37Å; R660-Y662 HydrophobicContact CB-CE2 3.7Å; R660-Y662 VanDerWaalsContact CD-OH 3.3Å; R660-Y662 WeakPolarHBondContact CD-OH 3.17Å; R660-P670 HydrophobicContact CB-CB 4.07Å; R660-P670 HydrophobicContact CG-CB 4.34Å; R660-Q672 WeakPolarHBondContact CA-O 3.49Å; R660-E673 HydrophobicContact CG-CB 3.96Å; R660-E673 IonicContact NE-OE2 2.58Å
661I98.8Very high96.9Very high2 Ų233 Ų331%0.0118%0.179CC..EExtended strand (participates in β ladder)trans-117.5134.3168.5-70.4161.9000108.5L649 L650 A651 P670 V671 Q672 W687 L694 A712 L715L649-I661 HydrophobicContact CB-CG2 4.01Å; L649-I661 HydrophobicContact CD1-CG2 4.01Å; L649-I661 HydrophobicContact CD2-CG2 4.18Å; L649-I661 HydrophobicContact CG-CG2 4.29Å; L650-I661 CarbonylContact O-C 3.58Å; L650-I661 WeakPolarHBondContact O-CA 3.4Å; A651-I661 HydrophobicContact CB-CG1 4.42Å; I661-P670 CarbonylContact O-C 3.59Å; I661-P670 WeakPolarHBondContact O-CA 3.45Å; I661-V671 HydrophobicContact CB-CG2 4.41Å; I661-V671 HydrophobicContact CG2-CG2 3.84Å; I661-V671 VanDerWaalsContact O-CG2 3.29Å; I661-V671 WeakPolarHBondContact O-CG2 3.39Å; I661-V671 PolarHBondContact O-N 3.18Å; I661-Q672 HydrophobicContact CB-CB 4.36Å; I661-Q672 PolarHBondContact N-O 2.87Å; I661-Q672 PolarHBondContact O-N 2.93Å; I661-W687 HydrophobicContact CD1-CH2 3.83Å; I661-W687 HydrophobicContact CD1-CZ2 4.43Å; I661-W687 HydrophobicContact CG1-CH2 3.99Å; I661-W687 HydrophobicContact CG1-CZ2 4.11Å; I661-W687 HydrophobicContact CG2-CH2 4.17Å; I661-W687 HydrophobicContact CG2-CZ2 4.36Å; I661-L694 HydrophobicContact CD1-CD1 4.09Å; I661-L694 HydrophobicContact CG1-CD1 4.09Å; I661-A712 HydrophobicContact CD1-CB 4.05Å; I661-A712 WeakPolarHBondContact CD1-O 3.21Å; I661-L715 HydrophobicContact CB-CD1 4.26Å; I661-L715 HydrophobicContact CD1-CD1 3.6Å; I661-L715 HydrophobicContact CD1-CD2 4.32Å; I661-L715 HydrophobicContact CD1-CG 3.91Å; I661-L715 HydrophobicContact CG1-CD1 3.69Å
662Y98.6Very high96.8Very high0 Ų035.6 Ų35.60%019%0.192CC..EExtended strand (participates in β ladder)trans-117.3143176.4-65.8-96000110.5L631 T632 H634 L649 L650 T652 R660 P664 P670L631-Y662 HydrophobicContact CB-CD1 4Å; L631-Y662 HydrophobicContact CB-CE1 3.94Å; L631-Y662 HydrophobicContact CD1-CD1 4.09Å; L631-Y662 HydrophobicContact CD1-CD2 4.32Å; L631-Y662 HydrophobicContact CD1-CG 3.89Å; L631-Y662 HydrophobicContact CD2-CD1 4.18Å; L631-Y662 HydrophobicContact CG-CD1 4.32Å; T632-Y662 PolarHBondContact O-OH 2.81Å; H634-Y662 AromaticContact CE1-CE2 3.78Å; H634-Y662 AromaticContact CE1-CZ 3.66Å; H634-Y662 PolarHBondContact CE1-OH 2.76Å; H634-Y662 AromaticContact NE2-CE2 3.94Å; L649-Y662 CarbonylContact C-O 3.52Å; L649-Y662 VanDerWaalsContact CA-O 3.24Å; L649-Y662 WeakPolarHBondContact CA-O 3.35Å; L650-Y662 PolarHBondContact N-O 3.15Å; L650-Y662 PolarHBondContact O-N 3.22Å; T652-Y662 HydrophobicContact CG2-CD2 4.23Å; T652-Y662 HydrophobicContact CG2-CE2 4.05Å; R660-Y662 HydrophobicContact CB-CD2 4.37Å; R660-Y662 HydrophobicContact CB-CE2 3.7Å; R660-Y662 VanDerWaalsContact CD-OH 3.3Å; R660-Y662 WeakPolarHBondContact CD-OH 3.17Å; Y662-P664 WeakPolarHBondContact O-CD 3.49Å; Y662-P670 HydrophobicContact CD1-CB 4.26Å; Y662-P670 HydrophobicContact CE1-CB 3.88Å; Y662-P670 HydrophobicContact CE1-CG 4.31Å; Y662-P670 VanDerWaalsContact CE1-N 3.25Å; Y662-P670 HydrophobicContact CE2-CB 4.34Å
663D97.3Very high96.8Very high8 Ų839.5 Ų39.54%0.04321%0.21CC..  trans-102.393.2157.5-174.8-28.5000107.3L649 R665 K666 S667 V671L649-D663 HydrophobicContact CD2-CB 3.83Å; D663-R665 PolarHBondContact O-N 2.88Å; D663-R665 VanDerWaalsContact O-N 3.11Å; D663-R665 PolarHBondContact OD1-N 2.94Å; D663-K666 HydrophobicContact CB-CB 4.19Å; D663-K666 HydrophobicContact CB-CD 4.44Å; D663-K666 HydrophobicContact CB-CG 4.43Å; D663-K666 PolarHBondContact O-N 2.8Å; D663-K666 PolarHBondContact OD1-N 3.44Å; D663-K666 WeakPolarHBondContact OD2-CD 3.43Å; D663-K666 WeakPolarHBondContact OD2-CE 3.32Å; D663-K666 WeakPolarHBondContact OD2-CG 3.28Å; D663-K666 IonicContact OD2-NZ 2.74Å; D663-K666 PolarHBondContact OD2-NZ 3.44Å; D663-S667 PolarHBondContact O-N 2.85Å; D663-V671 HydrophobicContact CB-CG1 4.05Å
664P95.9Very high96.8Very high2 Ų240 Ų401%0.01322%0.215CC..THydrogen-bonded Turntrans-66.9-16.1-169.226.1-34.2000113.4L619 L631 W643 Y662 W842L619-P664 HydrophobicContact CD2-CB 4.42Å; L631-P664 HydrophobicContact CD1-CB 4.4Å; L631-P664 HydrophobicContact CD2-CB 4.06Å; W643-P664 HydrophobicContact CH2-CG 3.7Å; W643-P664 HydrophobicContact CZ3-CG 3.74Å; Y662-P664 WeakPolarHBondContact O-CD 3.49Å; P664-W842 HydrophobicContact CG-CH2 3.98Å; P664-W842 HydrophobicContact CG-CZ2 4.25Å
665R94.5Very high96.7Very high59 Ų5942.9 Ų42.922%0.22323%0.234CC..THydrogen-bonded Turntrans-80.9-27.8175-63.5-178.4-65.3177.8-1.1111.9D663 W842 G845 S846 N847D663-R665 PolarHBondContact O-N 2.88Å; D663-R665 VanDerWaalsContact O-N 3.11Å; D663-R665 PolarHBondContact OD1-N 2.94Å; R665-W842 WeakPolarHBondContact CD-O 3.3Å; R665-W842 HydrophobicContact CG-CH2 3.91Å; R665-W842 HydrophobicContact CG-CZ2 3.9Å; R665-W842 HydrophobicContact CG-CZ3 4.26Å; R665-W842 PolarHBondContact NH1-O 3.1Å; R665-G845 PolarHBondContact NH1-O 2.94Å; R665-S846 PolarHBondContact NH1-O 2.89Å; R665-N847 PolarHBondContact NH1-OD1 2.88Å; R665-N847 PolarHBondContact NH2-OD1 3.43Å
666K92.9Very high96.7Very high166 Ų16640.2 Ų40.272%0.72223%0.226SC*.THydrogen-bonded Turntrans-97.3-41-177.3-65.8-174.5-170134.90113.7D663D663-K666 HydrophobicContact CB-CB 4.19Å; D663-K666 HydrophobicContact CB-CD 4.44Å; D663-K666 HydrophobicContact CB-CG 4.43Å; D663-K666 PolarHBondContact O-N 2.8Å; D663-K666 PolarHBondContact OD1-N 3.44Å; D663-K666 WeakPolarHBondContact OD2-CD 3.43Å; D663-K666 WeakPolarHBondContact OD2-CE 3.32Å; D663-K666 WeakPolarHBondContact OD2-CG 3.28Å; D663-K666 IonicContact OD2-NZ 2.74Å; D663-K666 PolarHBondContact OD2-NZ 3.44Å
667S93.8Very high96.6Very high36 Ų3638.9 Ų38.925%0.25222%0.219SC..  trans-143.2149.9-168.6-177.90000112.4D663 A669D663-S667 PolarHBondContact O-N 2.85Å; S667-A669 WeakPolarHBondContact CB-O 3.27Å; S667-A669 PolarHBondContact OG-N 2.86Å; S667-A669 PolarHBondContact OG-O 2.75Å
668T95.9Very high96Very high58 Ų5843.6 Ų43.636%0.35623%0.234SC..SBendtrans-86.2-19.3166.8550000112.5K629 I630 L631 T632K629-T668 HydrophobicContact CD-CG2 3.92Å; K629-T668 VanDerWaalsContact CE-CG2 3.4Å; K629-T668 HydrophobicContact CG-CG2 4.2Å; I630-T668 VanDerWaalsContact O-CB 3.22Å; I630-T668 WeakPolarHBondContact O-CB 3.41Å; I630-T668 WeakPolarHBondContact O-CG2 3.28Å; L631-T668 WeakPolarHBondContact CA-O 3.43Å; T632-T668 PolarHBondContact N-O 2.96Å
669A97.3Very high95.4Very high42 Ų4240.8 Ų40.835%0.34722%0.224SC..SBendtrans-93.6154.7175.700000111S667S667-A669 WeakPolarHBondContact CB-O 3.27Å; S667-A669 PolarHBondContact OG-N 2.86Å; S667-A669 PolarHBondContact OG-O 2.75Å
670P97.5Very high94.7Very high35 Ų3547 Ų4723%0.22725%0.253CS..  trans-62.7140.9178.726.8-34.9000111.3R660 I661 Y662R660-P670 HydrophobicContact CB-CB 4.07Å; R660-P670 HydrophobicContact CG-CB 4.34Å; I661-P670 CarbonylContact O-C 3.59Å; I661-P670 WeakPolarHBondContact O-CA 3.45Å; Y662-P670 HydrophobicContact CD1-CB 4.26Å; Y662-P670 HydrophobicContact CE1-CB 3.88Å; Y662-P670 HydrophobicContact CE1-CG 4.31Å; Y662-P670 VanDerWaalsContact CE1-N 3.25Å; Y662-P670 HydrophobicContact CE2-CB 4.34Å
671V97.1Very high94.1Very high76 Ų7653.2 Ų53.246%0.46128%0.276SS..SBendtrans-84.8-22.8172.8-63.50000111.9I661 D663I661-V671 HydrophobicContact CB-CG2 4.41Å; I661-V671 HydrophobicContact CG2-CG2 3.84Å; I661-V671 VanDerWaalsContact O-CG2 3.29Å; I661-V671 WeakPolarHBondContact O-CG2 3.39Å; I661-V671 PolarHBondContact O-N 3.18Å; D663-V671 HydrophobicContact CB-CG1 4.05Å
672Q96.9Very high93.8Very high55 Ų5553.2 Ų53.226%0.25728%0.277SS..EExtended strand (participates in β ladder)trans-143.2147.7167-72.5-17044.400110.4R660 I661 A712 D713 L715R660-Q672 WeakPolarHBondContact CA-O 3.49Å; I661-Q672 HydrophobicContact CB-CB 4.36Å; I661-Q672 PolarHBondContact N-O 2.87Å; I661-Q672 PolarHBondContact O-N 2.93Å; Q672-A712 VanDerWaalsContact CD-O 3.22Å; Q672-A712 PolarHBondContact NE2-O 2.77Å; Q672-A712 PolarHBondContact OE1-O 2.98Å; Q672-A712 VanDerWaalsContact OE1-O 3.14Å; Q672-D713 VanDerWaalsContact OE1-C 3.26Å; Q672-D713 PolarHBondContact OE1-O 2.87Å; Q672-L715 HydrophobicContact CB-CB 4.32Å; Q672-L715 HydrophobicContact CB-CD1 4Å; Q672-L715 HydrophobicContact CB-CG 4.28Å; Q672-L715 VanDerWaalsContact OE1-N 3.07Å
673E97.7Very high93.7Very high83 Ų8353.4 Ų53.439%0.38828%0.279SS..EExtended strand (participates in β ladder)trans-143.7155.6169.261.8166.4-145.400110.9K658 V659 R660 S716K658-E673 IonicContact NZ-OE1 2.94Å; K658-E673 PolarHBondContact NZ-OE1 2.79Å; K658-E673 IonicContact NZ-OE2 2.72Å; K658-E673 PolarHBondContact NZ-OE2 2.98Å; V659-E673 WeakPolarHBondContact O-CA 3.09Å; R660-E673 HydrophobicContact CG-CB 3.96Å; R660-E673 IonicContact NE-OE2 2.58Å; E673-S716 WeakPolarHBondContact O-CA 3.42Å; E673-S716 PolarHBondContact O-N 2.81Å
674G97.5Very high93.7Very high10 Ų1053.9 Ų53.910%0.10328%0.28CS..EExtended strand (participates in β ladder)trans-164.9176178.100000112.3K658 V659 L715K658-G674 VanDerWaalsContact CA-O 3.26Å; K658-G674 WeakPolarHBondContact CA-O 3.32Å; V659-G674 PolarHBondContact N-O 3Å; V659-G674 PolarHBondContact O-N 3.07Å; G674-L715 WeakPolarHBondContact CA-O 3.37Å
675P97Very high93.8Very high64 Ų6454.2 Ų54.242%0.41628%0.281SS..EExtended strand (participates in β ladder)trans-65.3136.3179.928.7-33.3000110.3F710P675-F710 WeakPolarHBondContact O-CE1 3.25Å; P675-F710 WeakPolarHBondContact O-CZ 3.26Å
676G95.3Very high94Very high13 Ų1352.9 Ų52.913%0.13428%0.28CS..  trans-96.4-165.4173.100000112.5G657G657-G676 PolarHBondContact O-N 3.02Å
677P93.5Very high94.3Very high11 Ų1145.8 Ų45.87%0.07125%0.249CC..  trans-56.2140.2173.7-24.134.6000112V653 G679 A683 V696 Y708V653-P677 HydrophobicContact CG2-CG 4.45Å; P677-G679 VanDerWaalsContact C-N 3.32Å; P677-G679 PolarHBondContact O-N 2.88Å; P677-A683 HydrophobicContact CG-CB 4.26Å; P677-V696 HydrophobicContact CG-CG1 3.5Å; P677-V696 VanDerWaalsContact CG-CG1 3.5Å; P677-Y708 HydrophobicContact CB-CD2 4.21Å; P677-Y708 HydrophobicContact CB-CE2 3.66Å; P677-Y708 HydrophobicContact CG-CD2 3.98Å; P677-Y708 HydrophobicContact CG-CE2 3.95Å
678E84.1Confident94.5Very high126 Ų12644.1 Ų44.159%0.58924%0.237SC*.SBendtrans-68.3-30.7178.9-64.8-175.5174.200112.9S701E678-S701 PolarHBondContact OE2-OG 2.74Å
679G84.6Confident94.4Very high8 Ų841.9 Ų41.98%0.08222%0.224CC..  trans-81.4137-175.800000113.8P677 R681 F699 D700P677-G679 VanDerWaalsContact C-N 3.32Å; P677-G679 PolarHBondContact O-N 2.88Å; G679-R681 PolarHBondContact O-N 2.83Å; G679-F699 WeakPolarHBondContact CA-O 3.49Å; G679-F699 PolarHBondContact N-O 3.48Å; G679-D700 VanDerWaalsContact CA-O 3.27Å; G679-D700 WeakPolarHBondContact CA-O 3.46Å
680H84.4Confident94.1Very high130 Ų13046.3 Ų46.360%0.60224%0.241SC*.THydrogen-bonded Turntrans-89.98-175.4-55.6-80000115.5
681R86Confident94Very high133 Ų13345.4 Ų45.450%0.50224%0.238SC..THydrogen-bonded Turntrans-78.6-20.2-172.3-73.9-171.4179.4-167.53.1114.7G679 F699 S703G679-R681 PolarHBondContact O-N 2.83Å; R681-F699 HydrophobicContact CB-CD1 4.4Å; R681-F699 HydrophobicContact CB-CD2 3.57Å; R681-F699 HydrophobicContact CB-CE2 3.77Å; R681-F699 HydrophobicContact CB-CG 3.9Å; R681-F699 HydrophobicContact CB-CZ 4.26Å; R681-S703 PolarHBondContact NE-OG 3.16Å; R681-S703 PolarHBondContact NH2-OG 3.46Å; R681-S703 VanDerWaalsContact NH2-OG 3.14Å
682G92.3Very high93.9Very high3 Ų347.7 Ų47.73%0.03124%0.242CC..  trans142.9161.3-178.500000111.8F699G682-F699 VanDerWaalsContact O-CD2 3.3Å; G682-F699 WeakPolarHBondContact O-CD2 3.35Å
683A96.6Very high94Very high4 Ų446.7 Ų46.73%0.03324%0.236CC..  trans-155.4153.4176.800000112.2F639 V653 P677 V696 S697F639-A683 CarbonylContact C-O 3.59Å; F639-A683 HydrophobicContact CB-CB 4.3Å; F639-A683 VanDerWaalsContact CB-O 3.25Å; F639-A683 WeakPolarHBondContact CB-O 3.21Å; F639-A683 HydrophobicContact CD2-CB 4.02Å; V653-A683 HydrophobicContact CB-CB 4.45Å; V653-A683 HydrophobicContact CG1-CB 3.91Å; V653-A683 HydrophobicContact CG2-CB 3.66Å; P677-A683 HydrophobicContact CG-CB 4.26Å; A683-V696 HydrophobicContact CB-CG1 4.16Å; A683-S697 CarbonylContact C-O 3.58Å; A683-S697 WeakPolarHBondContact CA-O 3.17Å; A683-S697 WeakPolarHBondContact CB-O 3.49Å
684R97.4Very high94Very high18 Ų1842.8 Ų42.87%0.06822%0.218CC..EExtended strand (participates in β ladder)trans-119.1149170.3-57.5-50.6-163.4106.710.6109.3G497 E498 C499 D500 V696 S697 T731 L732 P734G497-R684 VanDerWaalsContact O-CZ 3.27Å; G497-R684 PolarHBondContact O-NE 3.16Å; G497-R684 VanDerWaalsContact O-NE 3.14Å; G497-R684 PolarHBondContact O-NH2 3.39Å; E498-R684 PolarHBondContact O-NH1 2.83Å; E498-R684 PolarHBondContact O-NH2 3.2Å; C499-R684 PolarHBondContact O-NH2 2.83Å; D500-R684 IonicContact OD1-CZ 2.73Å; D500-R684 IonicContact OD1-NH1 2.97Å; D500-R684 PolarHBondContact OD1-NH1 2.63Å; D500-R684 IonicContact OD1-NH2 2.96Å; D500-R684 PolarHBondContact OD1-NH2 3.43Å; R684-V696 CarbonylContact O-C 3.57Å; R684-V696 WeakPolarHBondContact O-CA 3.36Å; R684-V696 WeakPolarHBondContact O-CG1 3.45Å; R684-S697 PolarHBondContact N-O 2.78Å; R684-S697 PolarHBondContact O-N 3.29Å; R684-T731 HydrophobicContact CG-CG2 3.91Å; R684-L732 WeakPolarHBondContact CG-O 3.23Å; R684-P734 HydrophobicContact CB-CG 4.11Å
685V98.3Very high94.1Very high8 Ų842.3 Ų42.35%0.04821%0.213CC..EExtended strand (participates in β ladder)trans-130138.517761.80000109.9A642 A651 V653 L694 L695 V696A642-V685 HydrophobicContact CB-CG1 4.31Å; A642-V685 WeakPolarHBondContact CB-O 3.39Å; A651-V685 HydrophobicContact CB-CG2 4.17Å; V653-V685 HydrophobicContact CB-CB 4.35Å; V653-V685 HydrophobicContact CB-CG1 4.47Å; V653-V685 HydrophobicContact CG1-CB 3.94Å; V653-V685 HydrophobicContact CG1-CG1 3.92Å; V685-L694 HydrophobicContact CG2-CB 4.2Å; V685-L694 HydrophobicContact CG2-CD1 4.42Å; V685-L694 HydrophobicContact CG2-CD2 4.45Å; V685-L695 CarbonylContact C-O 3.54Å; V685-L695 WeakPolarHBondContact CA-O 3.38Å; V685-V696 HydrophobicContact CB-CG2 4.2Å; V685-V696 HydrophobicContact CG2-CG2 3.92Å
686V98.4Very high94.1Very high32 Ų3239.2 Ų39.219%0.19419%0.193CC..EExtended strand (participates in β ladder)trans-140148.4170.8-66.90000109.9V688 L694 L695 P734V686-V688 HydrophobicContact CG2-CG1 3.98Å; V686-L694 WeakPolarHBondContact O-CA 3.36Å; V686-L695 HydrophobicContact CG2-CB 3.91Å; V686-L695 HydrophobicContact CG2-CD2 4.1Å; V686-L695 HydrophobicContact CG2-CG 4.4Å; V686-L695 PolarHBondContact N-O 3.16Å; V686-L695 PolarHBondContact O-N 2.84Å; V686-P734 HydrophobicContact CG1-CG 3.85Å; V686-P734 HydrophobicContact CG2-CB 4.13Å; V686-P734 HydrophobicContact CG2-CG 3.99Å
687W98.4Very high94.2Very high16 Ų1638.7 Ų38.76%0.06119%0.188CC..EExtended strand (participates in β ladder)trans-81.6136.7171.8-68.180.7000109.9A642 P645 L649 A651 I661 G691 L694 A712A642-W687 PolarHBondContact O-NE1 2.8Å; P645-W687 HydrophobicContact CG-CB 4.29Å; L649-W687 HydrophobicContact CB-CH2 3.87Å; L649-W687 HydrophobicContact CB-CZ2 3.76Å; L649-W687 HydrophobicContact CD1-CH2 3.83Å; A651-W687 HydrophobicContact CB-CZ2 3.85Å; I661-W687 HydrophobicContact CD1-CH2 3.83Å; I661-W687 HydrophobicContact CD1-CZ2 4.43Å; I661-W687 HydrophobicContact CG1-CH2 3.99Å; I661-W687 HydrophobicContact CG1-CZ2 4.11Å; I661-W687 HydrophobicContact CG2-CH2 4.17Å; I661-W687 HydrophobicContact CG2-CZ2 4.36Å; W687-G691 VanDerWaalsContact CE3-O 3.26Å; W687-G691 VanDerWaalsContact CZ3-O 3.23Å; W687-G691 WeakPolarHBondContact CZ3-O 3.48Å; W687-L694 HydrophobicContact CD2-CD2 3.28Å; W687-L694 VanDerWaalsContact CE2-CD2 3.44Å; W687-L694 HydrophobicContact CE3-CD2 3.51Å; W687-L694 HydrophobicContact CG-CD2 3.75Å; W687-L694 HydrophobicContact CH2-CD2 4.08Å; W687-L694 HydrophobicContact CZ2-CD2 3.86Å; W687-L694 HydrophobicContact CZ3-CD2 3.92Å; W687-A712 HydrophobicContact CE3-CB 4.41Å; W687-A712 HydrophobicContact CH2-CB 4.25Å; W687-A712 HydrophobicContact CZ3-CB 3.59Å
688V97.9Very high94.4Very high1 Ų138.2 Ų38.21%0.00619%0.185CC..EExtended strand (participates in β ladder)trans-134.5165.6-176.5-55.70000111V686 D690 G691 K692 Y693 L695 L709 Y736 L758V686-V688 HydrophobicContact CG2-CG1 3.98Å; V688-D690 PolarHBondContact O-N 2.79Å; V688-G691 PolarHBondContact O-N 3.35Å; V688-G691 VanDerWaalsContact O-N 3.13Å; V688-K692 PolarHBondContact O-N 3.09Å; V688-Y693 PolarHBondContact N-O 2.83Å; V688-Y693 PolarHBondContact O-N 3.42Å; V688-L695 HydrophobicContact CG1-CB 3.72Å; V688-L695 HydrophobicContact CG2-CB 4.22Å; V688-L709 HydrophobicContact CG2-CD1 3.77Å; V688-Y736 HydrophobicContact CB-CD1 4.28Å; V688-Y736 HydrophobicContact CB-CD2 4.07Å; V688-Y736 HydrophobicContact CB-CE1 4.06Å; V688-Y736 HydrophobicContact CB-CE2 3.8Å; V688-Y736 HydrophobicContact CB-CG 4.29Å; V688-Y736 HydrophobicContact CG1-CD1 3.99Å; V688-Y736 HydrophobicContact CG1-CD2 3.65Å; V688-Y736 HydrophobicContact CG1-CE1 4.28Å; V688-Y736 HydrophobicContact CG1-CE2 3.93Å; V688-Y736 HydrophobicContact CG1-CG 3.67Å; V688-L758 HydrophobicContact CB-CD1 3.76Å; V688-L758 HydrophobicContact CG1-CD1 3.73Å; V688-L758 HydrophobicContact CG2-CD1 3.77Å
689C94.6Very high94.9Very high11 Ų1132.2 Ų32.27%0.07416%0.157CC..G310 helixtrans46.962.7-179.5-47.20000113G691 K692 Y693 Y736C689-G691 PolarHBondContact O-N 2.94Å; C689-K692 WeakPolarHBondContact O-CB 3.29Å; C689-K692 WeakPolarHBondContact O-CG 3.27Å; C689-K692 PolarHBondContact O-N 2.86Å; C689-K692 VanDerWaalsContact O-N 3.17Å; C689-Y693 HydrophobicContact CB-CD2 3.72Å; C689-Y693 HydrophobicContact CB-CE2 4.23Å; C689-Y736 WeakPolarHBondContact CA-OH 3.4Å; C689-Y736 PolarHBondContact N-OH 2.92Å
690D90.6Very high95.1Very high135 Ų13532.4 Ų32.472%0.72216%0.155SC*.G310 helixtrans58.128.3180-56.5-41.1000114.8V688 K692V688-D690 PolarHBondContact O-N 2.79Å; D690-K692 VanDerWaalsContact C-N 3.34Å
691G94.8Very high95.2Very high16 Ų1630 Ų3017%0.16515%0.153CC..G310 helixtrans81.111.6178.100000114.3W687 V688 C689W687-G691 VanDerWaalsContact CE3-O 3.26Å; W687-G691 VanDerWaalsContact CZ3-O 3.23Å; W687-G691 WeakPolarHBondContact CZ3-O 3.48Å; V688-G691 PolarHBondContact O-N 3.35Å; V688-G691 VanDerWaalsContact O-N 3.13Å; C689-G691 PolarHBondContact O-N 2.94Å
692K95.9Very high95Very high124 Ų12431.8 Ų31.854%0.53916%0.16SC..THydrogen-bonded Turntrans-78.5-25.2175.7-65.5179.1179.8175.20113.1V688 C689 D690 A712V688-K692 PolarHBondContact O-N 3.09Å; C689-K692 WeakPolarHBondContact O-CB 3.29Å; C689-K692 WeakPolarHBondContact O-CG 3.27Å; C689-K692 PolarHBondContact O-N 2.86Å; C689-K692 VanDerWaalsContact O-N 3.17Å; D690-K692 VanDerWaalsContact C-N 3.34Å; K692-A712 VanDerWaalsContact O-CB 3.28Å; K692-A712 WeakPolarHBondContact O-CB 3.23Å; K692-A712 PolarHBondContact O-N 2.79Å
693Y97.9Very high94.7Very high35 Ų3532.9 Ų32.914%0.13717%0.167CC..EExtended strand (participates in β ladder)trans-130.2156.5-177.8-55.7-74.8000111.8V688 C689 L709 F710 I720 P760V688-Y693 PolarHBondContact N-O 2.83Å; V688-Y693 PolarHBondContact O-N 3.42Å; C689-Y693 HydrophobicContact CB-CD2 3.72Å; C689-Y693 HydrophobicContact CB-CE2 4.23Å; Y693-L709 HydrophobicContact CD1-CG 4.43Å; Y693-L709 HydrophobicContact CG-CD1 4.37Å; Y693-L709 HydrophobicContact CG-CD2 4.43Å; Y693-L709 HydrophobicContact CG-CG 4.35Å; Y693-F710 CarbonylContact C-O 3.56Å; Y693-F710 WeakPolarHBondContact CA-O 3.13Å; Y693-F710 WeakPolarHBondContact CB-O 3.43Å; Y693-I720 HydrophobicContact CD1-CD1 3.59Å; Y693-I720 HydrophobicContact CE1-CD1 3.33Å; Y693-P760 HydrophobicContact CE2-CB 4Å; Y693-P760 PolarHBondContact OH-O 3.42Å; Y693-P760 VanDerWaalsContact OH-O 3.07Å
694L98.6Very high94.2Very high0 Ų034.6 Ų34.60%018%0.175CC..EExtended strand (participates in β ladder)trans-106.8125.4165-54.8179.9000108.9A651 V659 I661 V685 V686 W687 L709 F710 L715A651-L694 HydrophobicContact CB-CD1 3.84Å; A651-L694 HydrophobicContact CB-CD2 3.69Å; A651-L694 HydrophobicContact CB-CG 4.44Å; V659-L694 HydrophobicContact CG1-CD1 3.65Å; I661-L694 HydrophobicContact CD1-CD1 4.09Å; I661-L694 HydrophobicContact CG1-CD1 4.09Å; V685-L694 HydrophobicContact CG2-CB 4.2Å; V685-L694 HydrophobicContact CG2-CD1 4.42Å; V685-L694 HydrophobicContact CG2-CD2 4.45Å; V686-L694 WeakPolarHBondContact O-CA 3.36Å; W687-L694 HydrophobicContact CD2-CD2 3.28Å; W687-L694 VanDerWaalsContact CE2-CD2 3.44Å; W687-L694 HydrophobicContact CE3-CD2 3.51Å; W687-L694 HydrophobicContact CG-CD2 3.75Å; W687-L694 HydrophobicContact CH2-CD2 4.08Å; W687-L694 HydrophobicContact CZ2-CD2 3.86Å; W687-L694 HydrophobicContact CZ3-CD2 3.92Å; L694-L709 WeakPolarHBondContact O-CA 3.2Å; L694-F710 HydrophobicContact CB-CB 4.26Å; L694-F710 PolarHBondContact N-O 3.49Å; L694-F710 PolarHBondContact O-N 3.21Å; L694-L715 HydrophobicContact CD1-CD2 3.95Å
695L98.6Very high94.1Very high0 Ų033.9 Ų33.90%017%0.172CC..EExtended strand (participates in β ladder)trans-90.9121.8164.7177.171.3000108.4V685 V686 V688 L707 L709 P734 V743 L758 F765V685-L695 CarbonylContact C-O 3.54Å; V685-L695 WeakPolarHBondContact CA-O 3.38Å; V686-L695 HydrophobicContact CG2-CB 3.91Å; V686-L695 HydrophobicContact CG2-CD2 4.1Å; V686-L695 HydrophobicContact CG2-CG 4.4Å; V686-L695 PolarHBondContact N-O 3.16Å; V686-L695 PolarHBondContact O-N 2.84Å; V688-L695 HydrophobicContact CG1-CB 3.72Å; V688-L695 HydrophobicContact CG2-CB 4.22Å; L695-L707 HydrophobicContact CD1-CB 4.13Å; L695-L709 HydrophobicContact CB-CD1 4.49Å; L695-P734 HydrophobicContact CD2-CB 4.29Å; L695-V743 HydrophobicContact CD2-CB 4.29Å; L695-V743 HydrophobicContact CD2-CG1 4.31Å; L695-V743 HydrophobicContact CD2-CG2 3.62Å; L695-L758 HydrophobicContact CD2-CD1 4.29Å; L695-F765 HydrophobicContact CD1-CE1 3.64Å; L695-F765 HydrophobicContact CD1-CZ 3.92Å
696V98.5Very high94Very high0 Ų033.7 Ų33.70%017%0.171CC..EExtended strand (participates in β ladder)trans-112.7119173.3-179.30000109.3V653 V659 P677 A683 R684 V685 L707 Y708 F710V653-V696 HydrophobicContact CG2-CG1 4.03Å; V659-V696 HydrophobicContact CG2-CG2 4.14Å; P677-V696 HydrophobicContact CG-CG1 3.5Å; P677-V696 VanDerWaalsContact CG-CG1 3.5Å; A683-V696 HydrophobicContact CB-CG1 4.16Å; R684-V696 CarbonylContact O-C 3.57Å; R684-V696 WeakPolarHBondContact O-CA 3.36Å; R684-V696 WeakPolarHBondContact O-CG1 3.45Å; V685-V696 HydrophobicContact CB-CG2 4.2Å; V685-V696 HydrophobicContact CG2-CG2 3.92Å; V696-L707 CarbonylContact O-C 3.42Å; V696-Y708 PolarHBondContact N-O 2.81Å; V696-Y708 PolarHBondContact O-N 2.84Å; V696-F710 HydrophobicContact CB-CD2 4.3Å; V696-F710 HydrophobicContact CB-CE2 3.89Å; V696-F710 HydrophobicContact CG2-CD2 3.75Å; V696-F710 HydrophobicContact CG2-CE2 3.66Å
697S97.5Very high93.9Very high2 Ų232.1 Ų32.11%0.01416%0.161CC..EExtended strand (participates in β ladder)trans-92.1120.6168.6155.50000108A683 R684 L732A683-S697 CarbonylContact C-O 3.58Å; A683-S697 WeakPolarHBondContact CA-O 3.17Å; A683-S697 WeakPolarHBondContact CB-O 3.49Å; R684-S697 PolarHBondContact N-O 2.78Å; R684-S697 PolarHBondContact O-N 3.29Å; S697-L732 WeakPolarHBondContact CB-O 3.4Å; S697-L732 VanDerWaalsContact OG-CB 3.29Å; S697-L732 WeakPolarHBondContact OG-CB 3.32Å; S697-L732 PolarHBondContact OG-O 3.28Å
698G96.1Very high93.9Very high1 Ų132.4 Ų32.41%0.0116%0.162CC..EExtended strand (participates in β ladder)trans-155.4-152.6-176.700000112.4R705 V706G698-R705 WeakPolarHBondContact O-CA 3.46Å; G698-V706 PolarHBondContact N-O 2.78Å; G698-V706 PolarHBondContact O-N 3.44Å
699F94.7Very high93.9Very high0 Ų032.4 Ų32.40%016%0.162CC..EExtended strand (participates in β ladder)trans-125.4152.3179.5-65.3-92.6000110.9G679 R681 G682 E704 R705 Y708 S728 T731G679-F699 WeakPolarHBondContact CA-O 3.49Å; G679-F699 PolarHBondContact N-O 3.48Å; R681-F699 HydrophobicContact CB-CD1 4.4Å; R681-F699 HydrophobicContact CB-CD2 3.57Å; R681-F699 HydrophobicContact CB-CE2 3.77Å; R681-F699 HydrophobicContact CB-CG 3.9Å; R681-F699 HydrophobicContact CB-CZ 4.26Å; G682-F699 VanDerWaalsContact O-CD2 3.3Å; G682-F699 WeakPolarHBondContact O-CD2 3.35Å; F699-E704 CarbonylContact C-O 3.59Å; F699-E704 WeakPolarHBondContact CA-O 3.21Å; F699-R705 HydrophobicContact CD1-CG 4.05Å; F699-R705 HydrophobicContact CE1-CG 3.5Å; F699-R705 VanDerWaalsContact CE1-CG 3.5Å; F699-R705 HydrophobicContact CZ-CG 4.05Å; F699-Y708 PolarHBondContact O-OH 2.98Å; F699-S728 VanDerWaalsContact CE1-O 3.25Å; F699-S728 WeakPolarHBondContact CE1-O 3.35Å; F699-T731 HydrophobicContact CE2-CG2 4.38Å
700D89.9Confident94.1Very high11 Ų1131.9 Ų31.96%0.05916%0.159CC..  trans-85.4179.4163.875.3-2.6000111.5G679 R702 S703 E704 V706G679-D700 VanDerWaalsContact CA-O 3.27Å; G679-D700 WeakPolarHBondContact CA-O 3.46Å; D700-R702 PolarHBondContact O-N 2.96Å; D700-R702 VanDerWaalsContact OD1-C 3.24Å; D700-R702 VanDerWaalsContact OD1-CA 3.29Å; D700-R702 WeakPolarHBondContact OD1-CA 3.46Å; D700-R702 WeakPolarHBondContact OD1-CB 3.01Å; D700-R702 PolarHBondContact OD1-N 3.32Å; D700-R702 IonicContact OD2-CZ 2.96Å; D700-R702 IonicContact OD2-NE 3.31Å; D700-R702 PolarHBondContact OD2-NE 3Å; D700-R702 IonicContact OD2-NH2 2.9Å; D700-R702 PolarHBondContact OD2-NH2 2.97Å; D700-S703 PolarHBondContact O-N 3.41Å; D700-S703 PolarHBondContact OD1-N 3.27Å; D700-E704 PolarHBondContact N-O 3.05Å; D700-E704 WeakPolarHBondContact OD1-CB 3.21Å; D700-E704 PolarHBondContact OD1-N 2.88Å; D700-V706 HydrophobicContact CB-CG2 3.97Å
701S86.1Confident94.3Very high79 Ų7926.4 Ų26.455%0.55213%0.131SC*.THydrogen-bonded Turntrans-61.7-20.4175.545.30000114E678E678-S701 PolarHBondContact OE2-OG 2.74Å
702R81.9Confident94.4Very high172 Ų17226 Ų2665%0.64913%0.126SC*.THydrogen-bonded Turntrans-91.74.3175.9-60-176.9-62.5-91.1-3.5113.2D700 E704D700-R702 PolarHBondContact O-N 2.96Å; D700-R702 VanDerWaalsContact OD1-C 3.24Å; D700-R702 VanDerWaalsContact OD1-CA 3.29Å; D700-R702 WeakPolarHBondContact OD1-CA 3.46Å; D700-R702 WeakPolarHBondContact OD1-CB 3.01Å; D700-R702 PolarHBondContact OD1-N 3.32Å; D700-R702 IonicContact OD2-CZ 2.96Å; D700-R702 IonicContact OD2-NE 3.31Å; D700-R702 PolarHBondContact OD2-NE 3Å; D700-R702 IonicContact OD2-NH2 2.9Å; D700-R702 PolarHBondContact OD2-NH2 2.97Å; R702-E704 IonicContact NH2-OE2 2.81Å; R702-E704 PolarHBondContact O-N 2.95Å
703S85.8Confident94.4Very high25 Ų2526.5 Ų26.518%0.17514%0.135CC..SBendtrans64.124.5-175.1-52.50000114.9R681 D700R681-S703 PolarHBondContact NE-OG 3.16Å; R681-S703 PolarHBondContact NH2-OG 3.46Å; R681-S703 VanDerWaalsContact NH2-OG 3.14Å; D700-S703 PolarHBondContact O-N 3.41Å; D700-S703 PolarHBondContact OD1-N 3.27Å
704E87.1Confident94.2Very high41 Ų4126.7 Ų26.719%0.19214%0.141CC..  trans-79.3142.8165.8-171.7174-164.600109.8F699 D700 R702 V727F699-E704 CarbonylContact C-O 3.59Å; F699-E704 WeakPolarHBondContact CA-O 3.21Å; D700-E704 PolarHBondContact N-O 3.05Å; D700-E704 WeakPolarHBondContact OD1-CB 3.21Å; D700-E704 PolarHBondContact OD1-N 2.88Å; R702-E704 IonicContact NH2-OE2 2.81Å; R702-E704 PolarHBondContact O-N 2.95Å; E704-V727 HydrophobicContact CB-CG2 4.33Å; E704-V727 HydrophobicContact CG-CG2 4.41Å
705R94.7Very high94.1Very high2 Ų226.7 Ų26.71%0.00814%0.141CC..EExtended strand (participates in β ladder)trans-74.9127.9175-61.8-169.8-59.6-175.3-2.7109.3G698 F699 L725 N726 S728 S730 L732 D750G698-R705 WeakPolarHBondContact O-CA 3.46Å; F699-R705 HydrophobicContact CD1-CG 4.05Å; F699-R705 HydrophobicContact CE1-CG 3.5Å; F699-R705 VanDerWaalsContact CE1-CG 3.5Å; F699-R705 HydrophobicContact CZ-CG 4.05Å; R705-L725 HydrophobicContact CB-CB 4.49Å; R705-L725 HydrophobicContact CB-CD1 4.24Å; R705-L725 VanDerWaalsContact O-CD1 3.32Å; R705-L725 WeakPolarHBondContact O-CD1 3.44Å; R705-L725 PolarHBondContact O-N 2.97Å; R705-N726 WeakPolarHBondContact CB-O 3.5Å; R705-N726 WeakPolarHBondContact CG-O 3.39Å; R705-N726 PolarHBondContact N-O 3.47Å; R705-N726 PolarHBondContact NE-OD1 2.92Å; R705-N726 PolarHBondContact NH2-ND2 2.88Å; R705-N726 PolarHBondContact NH2-OD1 2.95Å; R705-S728 VanDerWaalsContact CZ-CB 3.47Å; R705-S730 WeakPolarHBondContact CD-O 3.37Å; R705-S730 PolarHBondContact NH1-O 2.95Å; R705-S730 VanDerWaalsContact NH1-O 3.12Å; R705-L732 HydrophobicContact CB-CD1 4.11Å; R705-L732 VanDerWaalsContact NH1-CD2 3.35Å; R705-D750 IonicContact CZ-OD1 3.05Å; R705-D750 IonicContact CZ-OD2 3.36Å; R705-D750 VanDerWaalsContact CZ-OD2 3.3Å; R705-D750 IonicContact NH1-OD1 3.32Å; R705-D750 PolarHBondContact NH1-OD1 3.22Å; R705-D750 IonicContact NH1-OD2 2.78Å; R705-D750 PolarHBondContact NH1-OD2 2.83Å; R705-D750 IonicContact NH2-OD1 3.46Å; R705-D750 IonicContact NH2-OD2 3.93Å; R705-D750 PolarHBondContact NH2-OD2 3.41Å
706V95.3Very high94Very high4 Ų431.1 Ų31.12%0.02417%0.172CC..EExtended strand (participates in β ladder)trans-133.6138-176.5-178.10000109.8G698 D700 Y708 N722 A723G698-V706 PolarHBondContact N-O 2.78Å; G698-V706 PolarHBondContact O-N 3.44Å; D700-V706 HydrophobicContact CB-CG2 3.97Å; V706-Y708 HydrophobicContact CB-CD2 4.33Å; V706-Y708 HydrophobicContact CB-CE2 3.63Å; V706-Y708 HydrophobicContact CG1-CD1 4.23Å; V706-Y708 HydrophobicContact CG1-CD2 4.08Å; V706-Y708 HydrophobicContact CG1-CE1 3.85Å; V706-Y708 HydrophobicContact CG1-CE2 3.68Å; V706-Y708 HydrophobicContact CG1-CG 4.35Å; V706-N722 HydrophobicContact CG1-CB 4.04Å; V706-A723 WeakPolarHBondContact CA-O 3.37Å
707L97.6Very high93.7Very high0 Ų035.5 Ų35.50%020%0.203CC..EExtended strand (participates in β ladder)trans-91.1132164.2-56.8-175.7000109.1L695 V696 N722 A723 L725 L745 Y756 F765L695-L707 HydrophobicContact CD1-CB 4.13Å; V696-L707 CarbonylContact O-C 3.42Å; L707-N722 CarbonylContact O-C 3.54Å; L707-N722 WeakPolarHBondContact O-CA 3.37Å; L707-N722 WeakPolarHBondContact O-CB 3.4Å; L707-A723 HydrophobicContact CB-CB 4.33Å; L707-A723 PolarHBondContact N-O 2.89Å; L707-A723 PolarHBondContact O-N 2.9Å; L707-L725 HydrophobicContact CD2-CD1 4.26Å; L707-L725 HydrophobicContact CG-CD1 3.89Å; L707-L745 HydrophobicContact CD1-CD1 3.99Å; L707-L745 HydrophobicContact CD1-CD2 4.27Å; L707-L745 HydrophobicContact CD2-CD1 4.06Å; L707-L745 HydrophobicContact CG-CD1 4.47Å; L707-Y756 HydrophobicContact CD1-CD2 4.06Å; L707-Y756 HydrophobicContact CD1-CE2 4.07Å; L707-F765 HydrophobicContact CB-CE1 3.86Å; L707-F765 HydrophobicContact CB-CZ 3.94Å; L707-F765 HydrophobicContact CD1-CD1 4.28Å; L707-F765 HydrophobicContact CD1-CE1 3.98Å
708Y97.7Very high93.6Very high21 Ų2135.6 Ų35.68%0.08220%0.204CC..EExtended strand (participates in β ladder)trans-118.3132175-58.5-91.8000108.4P677 V696 F699 V706 F710 P719 N722P677-Y708 HydrophobicContact CB-CD2 4.21Å; P677-Y708 HydrophobicContact CB-CE2 3.66Å; P677-Y708 HydrophobicContact CG-CD2 3.98Å; P677-Y708 HydrophobicContact CG-CE2 3.95Å; V696-Y708 PolarHBondContact N-O 2.81Å; V696-Y708 PolarHBondContact O-N 2.84Å; F699-Y708 PolarHBondContact O-OH 2.98Å; V706-Y708 HydrophobicContact CB-CD2 4.33Å; V706-Y708 HydrophobicContact CB-CE2 3.63Å; V706-Y708 HydrophobicContact CG1-CD1 4.23Å; V706-Y708 HydrophobicContact CG1-CD2 4.08Å; V706-Y708 HydrophobicContact CG1-CE1 3.85Å; V706-Y708 HydrophobicContact CG1-CE2 3.68Å; V706-Y708 HydrophobicContact CG1-CG 4.35Å; Y708-F710 VanDerWaalsContact CB-CE2 3.45Å; Y708-F710 HydrophobicContact CG-CE2 4.36Å; Y708-P719 HydrophobicContact CD1-CB 4.07Å; Y708-P719 HydrophobicContact CD1-CG 4.03Å; Y708-N722 HydrophobicContact CD1-CB 4.23Å
709L98.1Very high93.5Very high1 Ų138 Ų381%0.00522%0.219CC..EExtended strand (participates in β ladder)trans-105.5127.2171.7-165.968.7000108.7V688 Y693 L694 L695 P719 I720 A721 Y764 F765V688-L709 HydrophobicContact CG2-CD1 3.77Å; Y693-L709 HydrophobicContact CD1-CG 4.43Å; Y693-L709 HydrophobicContact CG-CD1 4.37Å; Y693-L709 HydrophobicContact CG-CD2 4.43Å; Y693-L709 HydrophobicContact CG-CG 4.35Å; L694-L709 WeakPolarHBondContact O-CA 3.2Å; L695-L709 HydrophobicContact CB-CD1 4.49Å; L709-P719 CarbonylContact O-C 3.6Å; L709-P719 VanDerWaalsContact O-CA 3.25Å; L709-P719 WeakPolarHBondContact O-CA 3.34Å; L709-I720 HydrophobicContact CB-CG1 4.19Å; L709-I720 HydrophobicContact CD2-CD1 4.03Å; L709-I720 HydrophobicContact CD2-CG1 4.25Å; L709-I720 HydrophobicContact CG-CD1 4.27Å; L709-I720 HydrophobicContact CG-CG1 4.2Å; L709-I720 VanDerWaalsContact O-CG1 3.3Å; L709-I720 WeakPolarHBondContact O-CG1 3.35Å; L709-I720 PolarHBondContact O-N 3.05Å; L709-A721 HydrophobicContact CB-CB 4.2Å; L709-A721 PolarHBondContact N-O 2.87Å; L709-Y764 HydrophobicContact CD2-CD1 3.67Å; L709-Y764 HydrophobicContact CD2-CG 3.96Å; L709-F765 HydrophobicContact CB-CE2 4.02Å; L709-F765 HydrophobicContact CB-CZ 3.83Å
710F98Very high93.5Very high1 Ų141 Ų410%0.00423%0.234CC..EExtended strand (participates in β ladder)trans-116139.8176.9-64.3-95.3000110.2V659 P675 Y693 L694 V696 Y708 L715 G718 P719V659-F710 HydrophobicContact CG2-CE2 4.29Å; V659-F710 HydrophobicContact CG2-CZ 4.28Å; P675-F710 WeakPolarHBondContact O-CE1 3.25Å; P675-F710 WeakPolarHBondContact O-CZ 3.26Å; Y693-F710 CarbonylContact C-O 3.56Å; Y693-F710 WeakPolarHBondContact CA-O 3.13Å; Y693-F710 WeakPolarHBondContact CB-O 3.43Å; L694-F710 HydrophobicContact CB-CB 4.26Å; L694-F710 PolarHBondContact N-O 3.49Å; L694-F710 PolarHBondContact O-N 3.21Å; V696-F710 HydrophobicContact CB-CD2 4.3Å; V696-F710 HydrophobicContact CB-CE2 3.89Å; V696-F710 HydrophobicContact CG2-CD2 3.75Å; V696-F710 HydrophobicContact CG2-CE2 3.66Å; Y708-F710 VanDerWaalsContact CB-CE2 3.45Å; Y708-F710 HydrophobicContact CG-CE2 4.36Å; F710-L715 HydrophobicContact CB-CD2 3.79Å; F710-L715 HydrophobicContact CD1-CD2 4.38Å; F710-L715 HydrophobicContact CG-CD2 4.34Å; F710-G718 VanDerWaalsContact CD1-C 3.49Å; F710-P719 HydrophobicContact CD1-CB 4.21Å; F710-P719 HydrophobicContact CE1-CB 3.83Å; F710-P719 HydrophobicContact CE1-CG 4.21Å; F710-P719 VanDerWaalsContact CE1-N 3.29Å; F710-P719 HydrophobicContact CE2-CB 4.32Å; F710-P719 HydrophobicContact CZ-CB 3.89Å; F710-P719 HydrophobicContact CZ-CG 4.31Å
711S96.4Very high93.6Very high20 Ų2041 Ų4114%0.1424%0.237CC..EExtended strand (participates in β ladder)trans-71.2127.4165.31740000110D713 S714 L715S711-D713 PolarHBondContact O-N 3.46Å; S711-D713 PolarHBondContact OG-N 3.07Å; S711-S714 VanDerWaalsContact CB-OG 3.32Å; S711-S714 WeakPolarHBondContact CB-OG 3.5Å; S711-S714 PolarHBondContact O-N 2.88Å; S711-S714 PolarHBondContact OG-OG 2.99Å; S711-L715 PolarHBondContact O-N 3.38Å
712A95.9Very high93.9Very high6 Ų642.2 Ų42.25%0.0524%0.237CC..THydrogen-bonded Turntrans-68.2-18.7177.700000112.7I661 Q672 W687 K692I661-A712 HydrophobicContact CD1-CB 4.05Å; I661-A712 WeakPolarHBondContact CD1-O 3.21Å; Q672-A712 VanDerWaalsContact CD-O 3.22Å; Q672-A712 PolarHBondContact NE2-O 2.77Å; Q672-A712 PolarHBondContact OE1-O 2.98Å; Q672-A712 VanDerWaalsContact OE1-O 3.14Å; W687-A712 HydrophobicContact CE3-CB 4.41Å; W687-A712 HydrophobicContact CH2-CB 4.25Å; W687-A712 HydrophobicContact CZ3-CB 3.59Å; K692-A712 VanDerWaalsContact O-CB 3.28Å; K692-A712 WeakPolarHBondContact O-CB 3.23Å; K692-A712 PolarHBondContact O-N 2.79Å
713D95.3Very high94.3Very high136 Ų13634.8 Ų34.873%0.72721%0.212SC*.THydrogen-bonded Turntrans-89-14.3178.9-69.8-31.6000113.2Q672 S711Q672-D713 VanDerWaalsContact OE1-C 3.26Å; Q672-D713 PolarHBondContact OE1-O 2.87Å; S711-D713 PolarHBondContact O-N 3.46Å; S711-D713 PolarHBondContact OG-N 3.07Å
714S94.2Very high94.3Very high39 Ų3935.9 Ų35.927%0.27322%0.22SC..  trans-145.851.6-171.968.10000112.6S711 S716 S717S711-S714 VanDerWaalsContact CB-OG 3.32Å; S711-S714 WeakPolarHBondContact CB-OG 3.5Å; S711-S714 PolarHBondContact O-N 2.88Å; S711-S714 PolarHBondContact OG-OG 2.99Å; S714-S716 PolarHBondContact O-N 2.79Å; S714-S717 WeakPolarHBondContact O-CB 3.39Å; S714-S717 PolarHBondContact O-N 2.95Å; S714-S717 VanDerWaalsContact O-N 3.11Å
715L96.4Very high94.3Very high0 Ų035 Ų350%022%0.216CC..G310 helixtrans-55.4-36.5-179.7-73.4-172.6000113.1V659 I661 Q672 G674 L694 F710 S711 S717 G718V659-L715 HydrophobicContact CG1-CD1 4.13Å; V659-L715 HydrophobicContact CG1-CD2 4.17Å; I661-L715 HydrophobicContact CB-CD1 4.26Å; I661-L715 HydrophobicContact CD1-CD1 3.6Å; I661-L715 HydrophobicContact CD1-CD2 4.32Å; I661-L715 HydrophobicContact CD1-CG 3.91Å; I661-L715 HydrophobicContact CG1-CD1 3.69Å; Q672-L715 HydrophobicContact CB-CB 4.32Å; Q672-L715 HydrophobicContact CB-CD1 4Å; Q672-L715 HydrophobicContact CB-CG 4.28Å; Q672-L715 VanDerWaalsContact OE1-N 3.07Å; G674-L715 WeakPolarHBondContact CA-O 3.37Å; L694-L715 HydrophobicContact CD1-CD2 3.95Å; F710-L715 HydrophobicContact CB-CD2 3.79Å; F710-L715 HydrophobicContact CD1-CD2 4.38Å; F710-L715 HydrophobicContact CG-CD2 4.34Å; S711-L715 PolarHBondContact O-N 3.38Å; L715-S717 PolarHBondContact O-N 2.7Å; L715-G718 PolarHBondContact O-N 2.83Å
716S96.1Very high93.7Very high93 Ų9337.2 Ų37.265%0.6523%0.228SC*.G310 helixtrans-58-22.6-179.159.50000114.2E673 S714 G718E673-S716 WeakPolarHBondContact O-CA 3.42Å; E673-S716 PolarHBondContact O-N 2.81Å; S714-S716 PolarHBondContact O-N 2.79Å; S716-G718 PolarHBondContact O-N 3.46Å
717S94.1Very high93.2Very high92 Ų9241.9 Ų41.964%0.64326%0.257SS*.G310 helixtrans-76.7-10.1177-54.20000113.4S714 L715S714-S717 WeakPolarHBondContact O-CB 3.39Å; S714-S717 PolarHBondContact O-N 2.95Å; S714-S717 VanDerWaalsContact O-N 3.11Å; L715-S717 PolarHBondContact O-N 2.7Å
718G93.9Very high92.7Very high3 Ų342.7 Ų42.73%0.03126%0.262CS..  trans79-166-173.600000113.7F710 L715 S716F710-G718 VanDerWaalsContact CD1-C 3.49Å; L715-G718 PolarHBondContact O-N 2.83Å; S716-G718 PolarHBondContact O-N 3.46Å
719P95.3Very high92Very high53 Ų5346.9 Ų46.934%0.34429%0.292SS..EExtended strand (participates in β ladder)trans-70.3135.7-176.729.2-33.3000110.8Y708 L709 F710Y708-P719 HydrophobicContact CD1-CB 4.07Å; Y708-P719 HydrophobicContact CD1-CG 4.03Å; L709-P719 CarbonylContact O-C 3.6Å; L709-P719 VanDerWaalsContact O-CA 3.25Å; L709-P719 WeakPolarHBondContact O-CA 3.34Å; F710-P719 HydrophobicContact CD1-CB 4.21Å; F710-P719 HydrophobicContact CE1-CB 3.83Å; F710-P719 HydrophobicContact CE1-CG 4.21Å; F710-P719 VanDerWaalsContact CE1-N 3.29Å; F710-P719 HydrophobicContact CE2-CB 4.32Å; F710-P719 HydrophobicContact CZ-CB 3.89Å; F710-P719 HydrophobicContact CZ-CG 4.31Å
720I94.3Very high91.7Very high61 Ų6147.9 Ų47.931%0.31330%0.299SS..EExtended strand (participates in β ladder)trans-83.1-22.9176.562.2168.5000112.4Y693 L709 Y764Y693-I720 HydrophobicContact CD1-CD1 3.59Å; Y693-I720 HydrophobicContact CE1-CD1 3.33Å; L709-I720 HydrophobicContact CB-CG1 4.19Å; L709-I720 HydrophobicContact CD2-CD1 4.03Å; L709-I720 HydrophobicContact CD2-CG1 4.25Å; L709-I720 HydrophobicContact CG-CD1 4.27Å; L709-I720 HydrophobicContact CG-CG1 4.2Å; L709-I720 VanDerWaalsContact O-CG1 3.3Å; L709-I720 WeakPolarHBondContact O-CG1 3.35Å; L709-I720 PolarHBondContact O-N 3.05Å; I720-Y764 HydrophobicContact CD1-CD1 4.26Å; I720-Y764 HydrophobicContact CD1-CE1 3.8Å
721A92.4Very high91.4Very high13 Ų1348.5 Ų48.511%0.10730%0.303CS..EExtended strand (participates in β ladder)trans-152.3155.3176.600000110.1L709 Y764 F765L709-A721 HydrophobicContact CB-CB 4.2Å; L709-A721 PolarHBondContact N-O 2.87Å; A721-Y764 HydrophobicContact CB-CD2 3.56Å; A721-Y764 HydrophobicContact CB-CE2 4.32Å; A721-Y764 HydrophobicContact CB-CG 3.85Å; A721-F765 HydrophobicContact CB-CD2 4.2Å; A721-F765 HydrophobicContact CB-CE2 3.81Å
722N92.2Very high91.4Very high103 Ų10347.6 Ų47.655%0.55130%0.296SS*.EExtended strand (participates in β ladder)trans-142.1154.2172.460.284.7000111.6V706 L707 Y708V706-N722 HydrophobicContact CG1-CB 4.04Å; L707-N722 CarbonylContact O-C 3.54Å; L707-N722 WeakPolarHBondContact O-CA 3.37Å; L707-N722 WeakPolarHBondContact O-CB 3.4Å; Y708-N722 HydrophobicContact CD1-CB 4.23Å
723A88.8Confident91.4Very high16 Ų1648.3 Ų48.313%0.13230%0.299CS..EExtended strand (participates in β ladder)trans-136.4112.3173.700000109.5V706 L707 F765V706-A723 WeakPolarHBondContact CA-O 3.37Å; L707-A723 HydrophobicContact CB-CB 4.33Å; L707-A723 PolarHBondContact N-O 2.89Å; L707-A723 PolarHBondContact O-N 2.9Å; A723-F765 HydrophobicContact CB-CB 4.45Å; A723-F765 HydrophobicContact CB-CD1 4.45Å; A723-F765 HydrophobicContact CB-CD2 4.08Å; A723-F765 HydrophobicContact CB-CE2 4.42Å; A723-F765 HydrophobicContact CB-CG 4.09Å
724S86.2Confident91.5Very high48 Ų4842.7 Ų42.734%0.33627%0.27SS..EExtended strand (participates in β ladder)trans-75.1142.1173.1-60.20000110.7
725L86.6Confident91.7Very high22 Ų2243.5 Ų43.512%0.11527%0.269CS..  trans-114.2-84179.6-56.4105.7000112.2R705 L707 L732 L745 Y754 Y756R705-L725 HydrophobicContact CB-CB 4.49Å; R705-L725 HydrophobicContact CB-CD1 4.24Å; R705-L725 VanDerWaalsContact O-CD1 3.32Å; R705-L725 WeakPolarHBondContact O-CD1 3.44Å; R705-L725 PolarHBondContact O-N 2.97Å; L707-L725 HydrophobicContact CD2-CD1 4.26Å; L707-L725 HydrophobicContact CG-CD1 3.89Å; L725-L732 HydrophobicContact CD1-CD1 3.65Å; L725-L732 HydrophobicContact CD2-CD1 3.95Å; L725-L732 HydrophobicContact CG-CD1 4.36Å; L725-L745 HydrophobicContact CD2-CD1 4.03Å; L725-Y754 HydrophobicContact CB-CE1 4.37Å; L725-Y754 HydrophobicContact CD2-CD1 3.42Å; L725-Y754 VanDerWaalsContact CD2-CD1 3.42Å; L725-Y754 HydrophobicContact CD2-CD2 3.98Å; L725-Y754 HydrophobicContact CD2-CE1 3.75Å; L725-Y754 HydrophobicContact CD2-CE2 4.31Å; L725-Y754 HydrophobicContact CD2-CG 3.54Å; L725-Y756 HydrophobicContact CD2-CE2 4.15Å
726N83.5Confident91.7Very high50 Ų5044.9 Ų44.927%0.26727%0.274SS..  trans-156.9168.5-174.273.9-34.9000110.9R705 Y754R705-N726 WeakPolarHBondContact CB-O 3.5Å; R705-N726 WeakPolarHBondContact CG-O 3.39Å; R705-N726 PolarHBondContact N-O 3.47Å; R705-N726 PolarHBondContact NE-OD1 2.92Å; R705-N726 PolarHBondContact NH2-ND2 2.88Å; R705-N726 PolarHBondContact NH2-OD1 2.95Å; N726-Y754 VanDerWaalsContact CG-OH 3.31Å; N726-Y754 PolarHBondContact ND2-OH 3.05Å; N726-Y754 PolarHBondContact OD1-OH 2.84Å
727V84.9Confident91.8Very high102 Ų10241 Ų4162%0.61825%0.246SC*.  trans-89.4108.9173.1-175.30000109.6E704E704-V727 HydrophobicContact CB-CG2 4.33Å; E704-V727 HydrophobicContact CG-CG2 4.41Å
728S85.6Confident91.8Very high17 Ų1740 Ų4012%0.11924%0.238CC..  trans-146.6144.1173.41670000108.9F699 R705 S730F699-S728 VanDerWaalsContact CE1-O 3.25Å; F699-S728 WeakPolarHBondContact CE1-O 3.35Å; R705-S728 VanDerWaalsContact CZ-CB 3.47Å; S728-S730 PolarHBondContact O-N 3.33Å; S728-S730 PolarHBondContact OG-N 2.98Å
729P83.8Confident91.8Very high109 Ų10941.3 Ų41.371%0.70824%0.244SC*.SBendtrans-70.4-13.1-177.529.5-36.4000114
730S91.2Very high91.8Very high21 Ų2139 Ų3915%0.14723%0.229CC..SBendtrans-94.8122.9-171-160.10000112.3R705 S728 L732 K748R705-S730 WeakPolarHBondContact CD-O 3.37Å; R705-S730 PolarHBondContact NH1-O 2.95Å; R705-S730 VanDerWaalsContact NH1-O 3.12Å; S728-S730 PolarHBondContact O-N 3.33Å; S728-S730 PolarHBondContact OG-N 2.98Å; S730-L732 PolarHBondContact O-N 3.23Å; S730-K748 VanDerWaalsContact CB-O 3.27Å; S730-K748 WeakPolarHBondContact CB-O 3.46Å; S730-K748 WeakPolarHBondContact OG-CA 3.33Å; S730-K748 PolarHBondContact OG-N 2.75Å; S730-K748 PolarHBondContact OG-O 2.59Å
731T93.3Very high91.9Very high14 Ų1437.8 Ų37.89%0.08623%0.226CC..PPolyproline II helixtrans-60.4128.9174.1-45.70000110.1R684 F699R684-T731 HydrophobicContact CG-CG2 3.91Å; F699-T731 HydrophobicContact CE2-CG2 4.38Å
732L95.9Very high92.2Very high1 Ų137.2 Ų37.21%0.00522%0.221CC..PPolyproline II helixtrans-70.3133.7177.7-65.1159.4000109.9R684 S697 R705 L725 S730 P734 L745 Y754R684-L732 WeakPolarHBondContact CG-O 3.23Å; S697-L732 WeakPolarHBondContact CB-O 3.4Å; S697-L732 VanDerWaalsContact OG-CB 3.29Å; S697-L732 WeakPolarHBondContact OG-CB 3.32Å; S697-L732 PolarHBondContact OG-O 3.28Å; R705-L732 HydrophobicContact CB-CD1 4.11Å; R705-L732 VanDerWaalsContact NH1-CD2 3.35Å; L725-L732 HydrophobicContact CD1-CD1 3.65Å; L725-L732 HydrophobicContact CD2-CD1 3.95Å; L725-L732 HydrophobicContact CG-CD1 4.36Å; S730-L732 PolarHBondContact O-N 3.23Å; L732-P734 WeakPolarHBondContact O-CD 3.29Å; L732-L745 HydrophobicContact CB-CB 4.32Å; L732-L745 HydrophobicContact CD1-CD1 3.86Å; L732-Y754 HydrophobicContact CD2-CD2 3.94Å; L732-Y754 HydrophobicContact CD2-CE2 4.08Å
733I96.2Very high92.4Very high21 Ų2132.3 Ų32.311%0.10820%0.195CC..EExtended strand (participates in β ladder)trans-96.1109.2177.3-55.8167.2000107.5L745 T746 K748I733-L745 WeakPolarHBondContact O-CA 3.22Å; I733-T746 PolarHBondContact N-O 3.31Å; I733-T746 PolarHBondContact O-N 3.16Å; I733-K748 HydrophobicContact CD1-CG 4.26Å
734P97.3Very high92.9Very high18 Ų1831.8 Ų31.812%0.11719%0.189CC..EExtended strand (participates in β ladder)trans-83.1132.6-179.632.4-33.7000111.7R684 V686 L695 L732 V743R684-P734 HydrophobicContact CB-CG 4.11Å; V686-P734 HydrophobicContact CG1-CG 3.85Å; V686-P734 HydrophobicContact CG2-CB 4.13Å; V686-P734 HydrophobicContact CG2-CG 3.99Å; L695-P734 HydrophobicContact CD2-CB 4.29Å; L732-P734 WeakPolarHBondContact O-CD 3.29Å; P734-V743 HydrophobicContact CB-CG2 4.02Å
735F97.3Very high93.4Very high56 Ų5629.6 Ų29.625%0.24617%0.174CC..EExtended strand (participates in β ladder)trans-108.6120.8160168.6-103.3000108.5D737 V743 I744 F782 A796F735-D737 HydrophobicContact CE1-CB 4.12Å; F735-D737 HydrophobicContact CZ-CB 4.4Å; F735-V743 CarbonylContact O-C 3.51Å; F735-V743 VanDerWaalsContact O-CA 3.25Å; F735-V743 WeakPolarHBondContact O-CA 3.35Å; F735-V743 WeakPolarHBondContact O-CG2 3.28Å; F735-I744 HydrophobicContact CD1-CB 4.35Å; F735-I744 HydrophobicContact CD1-CD1 4.32Å; F735-I744 PolarHBondContact N-O 3.07Å; F735-I744 PolarHBondContact O-N 3.47Å; F735-F782 HydrophobicContact CB-CD2 3.35Å; F735-F782 HydrophobicContact CB-CE2 3.41Å; F735-F782 VanDerWaalsContact CB-CE2 3.41Å; F735-F782 HydrophobicContact CB-CG 4.12Å; F735-F782 HydrophobicContact CB-CZ 4.22Å; F735-F782 HydrophobicContact CD1-CB 4.18Å; F735-F782 AromaticContact CD1-CD1 3.6Å; F735-F782 HydrophobicContact CD1-CD1 3.6Å; F735-F782 AromaticContact CD1-CD2 3.6Å; F735-F782 HydrophobicContact CD1-CD2 3.6Å; F735-F782 AromaticContact CD1-CE1 3.75Å; F735-F782 HydrophobicContact CD1-CE1 3.75Å; F735-F782 AromaticContact CD1-CE2 3.75Å; F735-F782 HydrophobicContact CD1-CE2 3.75Å; F735-F782 AromaticContact CD1-CG 3.5Å; F735-F782 HydrophobicContact CD1-CG 3.5Å; F735-F782 AromaticContact CD1-CZ 3.81Å; F735-F782 HydrophobicContact CD1-CZ 3.81Å; F735-F782 HydrophobicContact CD2-CB 3.44Å; F735-F782 VanDerWaalsContact CD2-CB 3.44Å; F735-F782 HydrophobicContact CD2-CD1 4.41Å; F735-F782 AromaticContact CD2-CD2 3.58Å; F735-F782 HydrophobicContact CD2-CD2 3.58Å; F735-F782 HydrophobicContact CD2-CE2 4.42Å; F735-F782 AromaticContact CD2-CG 3.56Å; F735-F782 HydrophobicContact CD2-CG 3.56Å; F735-F782 HydrophobicContact CE1-CB 4.05Å; F735-F782 AromaticContact CE1-CD1 3.55Å; F735-F782 HydrophobicContact CE1-CD1 3.55Å; F735-F782 HydrophobicContact CE1-CD2 4.27Å; F735-F782 AromaticContact CE1-CE1 4Å; F735-F782 HydrophobicContact CE1-CE1 4Å; F735-F782 AromaticContact CE1-CG 3.69Å; F735-F782 HydrophobicContact CE1-CG 3.69Å; F735-F782 HydrophobicContact CE2-CB 3.28Å; F735-F782 HydrophobicContact CE2-CD1 4.38Å; F735-F782 HydrophobicContact CE2-CD2 4.26Å; F735-F782 AromaticContact CE2-CG 3.75Å; F735-F782 HydrophobicContact CE2-CG 3.75Å; F735-F782 HydrophobicContact CG-CB 3.9Å; F735-F782 HydrophobicContact CG-CD1 4.04Å; F735-F782 AromaticContact CG-CD2 3.2Å; F735-F782 HydrophobicContact CG-CD2 3.2Å; F735-F782 HydrophobicContact CG-CE1 4.37Å; F735-F782 AromaticContact CG-CE2 3.6Å; F735-F782 HydrophobicContact CG-CE2 3.6Å; F735-F782 AromaticContact CG-CG 3.43Å; F735-F782 HydrophobicContact CG-CG 3.43Å; F735-F782 VanDerWaalsContact CG-CG 3.43Å; F735-F782 HydrophobicContact CG-CZ 4.17Å; F735-F782 HydrophobicContact CZ-CB 3.6Å; F735-F782 AromaticContact CZ-CD1 3.96Å; F735-F782 HydrophobicContact CZ-CD1 3.96Å; F735-F782 AromaticContact CZ-CG 3.8Å; F735-F782 HydrophobicContact CZ-CG 3.8Å; F735-A796 HydrophobicContact CE1-CB 4.16Å
736Y97.7Very high93.8Very high30 Ų3028.7 Ų28.712%0.11817%0.17CC..EExtended strand (participates in β ladder)trans-109.4124.8177.7176.7-106.9000110V688 C689 P738 S741 V743 L758V688-Y736 HydrophobicContact CB-CD1 4.28Å; V688-Y736 HydrophobicContact CB-CD2 4.07Å; V688-Y736 HydrophobicContact CB-CE1 4.06Å; V688-Y736 HydrophobicContact CB-CE2 3.8Å; V688-Y736 HydrophobicContact CB-CG 4.29Å; V688-Y736 HydrophobicContact CG1-CD1 3.99Å; V688-Y736 HydrophobicContact CG1-CD2 3.65Å; V688-Y736 HydrophobicContact CG1-CE1 4.28Å; V688-Y736 HydrophobicContact CG1-CE2 3.93Å; V688-Y736 HydrophobicContact CG1-CG 3.67Å; C689-Y736 WeakPolarHBondContact CA-OH 3.4Å; C689-Y736 PolarHBondContact N-OH 2.92Å; Y736-P738 HydrophobicContact CE1-CB 4.05Å; Y736-P738 WeakPolarHBondContact O-CD 3.4Å; Y736-S741 PolarHBondContact OH-OG 2.78Å; Y736-V743 HydrophobicContact CD2-CB 4.31Å; Y736-L758 HydrophobicContact CD2-CD1 4.13Å; Y736-L758 HydrophobicContact CE2-CD1 3.99Å
737D96.7Very high94.3Very high10 Ų1026.3 Ų26.35%0.05316%0.157CC..EExtended strand (participates in β ladder)trans-95.1108.5172.9176.626.6000110.1F735 D739 T740 S741 V742 K785F735-D737 HydrophobicContact CE1-CB 4.12Å; F735-D737 HydrophobicContact CZ-CB 4.4Å; D737-D739 PolarHBondContact O-N 2.79Å; D737-D739 PolarHBondContact OD1-N 2.86Å; D737-T740 WeakPolarHBondContact CB-OG1 3.31Å; D737-T740 VanDerWaalsContact CG-OG1 3.31Å; D737-T740 PolarHBondContact O-N 2.93Å; D737-T740 WeakPolarHBondContact OD2-CB 3.31Å; D737-T740 VanDerWaalsContact OD2-CG2 3.24Å; D737-T740 WeakPolarHBondContact OD2-CG2 3.42Å; D737-T740 PolarHBondContact OD2-OG1 2.85Å; D737-S741 WeakPolarHBondContact O-CA 3.23Å; D737-S741 PolarHBondContact O-N 3.22Å; D737-V742 PolarHBondContact N-O 2.89Å; D737-K785 IonicContact OD1-NZ 3.7Å; D737-K785 IonicContact OD2-NZ 2.68Å; D737-K785 PolarHBondContact OD2-NZ 2.84Å
738P94.3Very high94.6Very high73 Ų7323.3 Ų23.347%0.47414%0.135SC..THydrogen-bonded Turntrans-65.8-25-177.327.9-35.3000113.2Y736 T740Y736-P738 HydrophobicContact CE1-CB 4.05Å; Y736-P738 WeakPolarHBondContact O-CD 3.4Å; P738-T740 VanDerWaalsContact C-N 3.34Å
739D94.9Very high94.8Very high30 Ų3024.4 Ų24.416%0.1615%0.15CC..THydrogen-bonded Turntrans-72.6-30.8-178.1-68.1-10.4000111.9D737 P827 T829D737-D739 PolarHBondContact O-N 2.79Å; D737-D739 PolarHBondContact OD1-N 2.86Å; D739-P827 HydrophobicContact CB-CG 3.87Å; D739-P827 WeakPolarHBondContact O-CG 3.39Å; D739-T829 WeakPolarHBondContact OD2-CB 3.49Å; D739-T829 PolarHBondContact OD2-OG1 3.13Å
740T95.4Very high95.2Very high5 Ų520 Ų203%0.03112%0.12CC..THydrogen-bonded Turntrans-112.3-10.6-177.460.40000113.6F471 D737 P738 V742 I795F471-T740 HydrophobicContact CE1-CG2 3.77Å; F471-T740 WeakPolarHBondContact CE2-O 3.23Å; F471-T740 VanDerWaalsContact CZ-CB 3.43Å; F471-T740 HydrophobicContact CZ-CG2 3.65Å; D737-T740 WeakPolarHBondContact CB-OG1 3.31Å; D737-T740 VanDerWaalsContact CG-OG1 3.31Å; D737-T740 PolarHBondContact O-N 2.93Å; D737-T740 WeakPolarHBondContact OD2-CB 3.31Å; D737-T740 VanDerWaalsContact OD2-CG2 3.24Å; D737-T740 WeakPolarHBondContact OD2-CG2 3.42Å; D737-T740 PolarHBondContact OD2-OG1 2.85Å; P738-T740 VanDerWaalsContact C-N 3.34Å; T740-V742 PolarHBondContact O-N 3.38Å; T740-V742 WeakPolarHBondContact OG1-CB 3.43Å; T740-V742 PolarHBondContact OG1-N 2.77Å; T740-I795 HydrophobicContact CG2-CB 4.26Å; T740-I795 HydrophobicContact CG2-CG2 4.28Å
741S96.2Very high95Very high34 Ų3422 Ų2224%0.23813%0.132CC..THydrogen-bonded Turntrans56.918.8-168.1-53.80000114Y736 D737 L758Y736-S741 PolarHBondContact OH-OG 2.78Å; D737-S741 WeakPolarHBondContact O-CA 3.23Å; D737-S741 PolarHBondContact O-N 3.22Å; S741-L758 VanDerWaalsContact CB-O 3.31Å; S741-L758 WeakPolarHBondContact CB-O 3.14Å; S741-L758 PolarHBondContact O-N 3.36Å
742V97.6Very high94.8Very high2 Ų223.8 Ų23.81%0.01214%0.137CC..EExtended strand (participates in β ladder)trans-84.7132.9176174.80000109.4F471 D737 T740 I744 I755 Y756 I795F471-V742 HydrophobicContact CB-CG2 4.01Å; F471-V742 HydrophobicContact CD1-CG2 4.17Å; F471-V742 HydrophobicContact CD2-CG2 3.58Å; F471-V742 HydrophobicContact CE2-CG2 4.02Å; F471-V742 HydrophobicContact CG-CG2 3.65Å; F471-V742 HydrophobicContact CZ-CG2 4.48Å; D737-V742 PolarHBondContact N-O 2.89Å; T740-V742 PolarHBondContact O-N 3.38Å; T740-V742 WeakPolarHBondContact OG1-CB 3.43Å; T740-V742 PolarHBondContact OG1-N 2.77Å; V742-I744 HydrophobicContact CG1-CG1 4.07Å; V742-I755 HydrophobicContact CG1-CG2 3.55Å; V742-Y756 CarbonylContact C-O 3.58Å; V742-Y756 WeakPolarHBondContact CA-O 3.4Å; V742-I795 HydrophobicContact CG2-CD1 4.29Å
743V98.3Very high94.8Very high0 Ų023.8 Ų23.80%014%0.137CC..EExtended strand (participates in β ladder)trans-107.6129168.567.30000109.9L695 P734 F735 Y736 L745 I755 Y756 L758L695-V743 HydrophobicContact CD2-CB 4.29Å; L695-V743 HydrophobicContact CD2-CG1 4.31Å; L695-V743 HydrophobicContact CD2-CG2 3.62Å; P734-V743 HydrophobicContact CB-CG2 4.02Å; F735-V743 CarbonylContact O-C 3.51Å; F735-V743 VanDerWaalsContact O-CA 3.25Å; F735-V743 WeakPolarHBondContact O-CA 3.35Å; F735-V743 WeakPolarHBondContact O-CG2 3.28Å; Y736-V743 HydrophobicContact CD2-CB 4.31Å; V743-L745 HydrophobicContact CB-CD2 4Å; V743-L745 HydrophobicContact CG1-CD2 3.58Å; V743-L745 HydrophobicContact CG2-CD2 3.45Å; V743-L745 VanDerWaalsContact CG2-CD2 3.45Å; V743-I755 WeakPolarHBondContact O-CA 3.49Å; V743-Y756 PolarHBondContact N-O 3.38Å; V743-Y756 PolarHBondContact O-N 2.65Å; V743-L758 HydrophobicContact CG1-CD1 4.4Å; V743-L758 HydrophobicContact CG1-CD2 4.35Å; V743-L758 HydrophobicContact CG1-CG 4.16Å
744I98.4Very high94.8Very high4 Ų423.4 Ų23.42%0.02113%0.134CC..EExtended strand (participates in β ladder)trans-114.3126.8175.1-55.6172.4000107.7F735 V742 V753 Y754 I755 L780 F782 A796 F811F735-I744 HydrophobicContact CD1-CB 4.35Å; F735-I744 HydrophobicContact CD1-CD1 4.32Å; F735-I744 PolarHBondContact N-O 3.07Å; F735-I744 PolarHBondContact O-N 3.47Å; V742-I744 HydrophobicContact CG1-CG1 4.07Å; I744-V753 HydrophobicContact CG2-CG1 3.24Å; I744-Y754 WeakPolarHBondContact CA-O 3.13Å; I744-I755 HydrophobicContact CG1-CG1 4.39Å; I744-I755 HydrophobicContact CG1-CG2 4.16Å; I744-I755 HydrophobicContact CG2-CG1 4.29Å; I744-L780 HydrophobicContact CG2-CD2 4.25Å; I744-F782 HydrophobicContact CB-CE2 4.4Å; I744-F782 HydrophobicContact CB-CZ 3.79Å; I744-F782 HydrophobicContact CD1-CE1 3.68Å; I744-F782 HydrophobicContact CD1-CZ 3.82Å; I744-F782 HydrophobicContact CG1-CZ 4.4Å; I744-F782 HydrophobicContact CG2-CE2 4.37Å; I744-F782 HydrophobicContact CG2-CZ 3.64Å; I744-A796 HydrophobicContact CD1-CB 3.92Å; I744-F811 HydrophobicContact CD1-CD1 4.15Å; I744-F811 HydrophobicContact CD1-CD2 4.08Å; I744-F811 HydrophobicContact CD1-CE1 4.38Å; I744-F811 HydrophobicContact CD1-CE2 4.32Å; I744-F811 HydrophobicContact CD1-CG 3.99Å; I744-F811 HydrophobicContact CD1-CZ 4.47Å; I744-F811 HydrophobicContact CG2-CE1 4.36Å; I744-F811 HydrophobicContact CG2-CZ 4.22Å
745L96.9Very high94.8Very high2 Ų222.6 Ų22.61%0.0113%0.129CC..EExtended strand (participates in β ladder)trans-138.6138.7-171.931.5134.2000112.8L707 L725 L732 I733 V743 Y754 Y756L707-L745 HydrophobicContact CD1-CD1 3.99Å; L707-L745 HydrophobicContact CD1-CD2 4.27Å; L707-L745 HydrophobicContact CD2-CD1 4.06Å; L707-L745 HydrophobicContact CG-CD1 4.47Å; L725-L745 HydrophobicContact CD2-CD1 4.03Å; L732-L745 HydrophobicContact CB-CB 4.32Å; L732-L745 HydrophobicContact CD1-CD1 3.86Å; I733-L745 WeakPolarHBondContact O-CA 3.22Å; V743-L745 HydrophobicContact CB-CD2 4Å; V743-L745 HydrophobicContact CG1-CD2 3.58Å; V743-L745 HydrophobicContact CG2-CD2 3.45Å; V743-L745 VanDerWaalsContact CG2-CD2 3.45Å; L745-Y754 HydrophobicContact CD1-CD2 4.47Å; L745-Y754 HydrophobicContact CD1-CG 4.29Å; L745-Y754 PolarHBondContact N-O 3.23Å; L745-Y754 PolarHBondContact O-N 3.23Å; L745-Y756 HydrophobicContact CD1-CE2 4.46Å; L745-Y756 HydrophobicContact CD2-CD2 4.48Å
746T95.8Very high94.8Very high4 Ų420.9 Ų20.93%0.02512%0.121CC..EExtended strand (participates in β ladder)trans-149.6151.9175.6-170.30000111.3I733 H777 L780I733-T746 PolarHBondContact N-O 3.31Å; I733-T746 PolarHBondContact O-N 3.16Å; T746-H777 WeakPolarHBondContact CB-NE2 3.4Å; T746-H777 WeakPolarHBondContact CG2-NE2 3.48Å; T746-H777 PolarHBondContact OG1-CE1 2.63Å; T746-H777 PolarHBondContact OG1-NE2 3.14Å; T746-L780 HydrophobicContact CG2-CB 3.86Å
747G93.6Very high94.7Very high0 Ų020.6 Ų20.60%012%0.12CC..  trans-96.3155.9172.200000111.5G749 D750G747-G749 PolarHBondContact O-N 2.92Å; G747-D750 PolarHBondContact N-OD2 3.12Å; G747-D750 WeakPolarHBondContact O-CB 3.42Å; G747-D750 PolarHBondContact O-N 3.21Å; G747-D750 VanDerWaalsContact O-N 3.08Å
748K91.3Very high94.7Very high38 Ų3820.2 Ų20.217%0.16512%0.118CC..THydrogen-bonded Turntrans-61.1124.1168.3-50.4-170.5178169.30109.6T495 P496 C499 S730 I733 K778T495-K748 PolarHBondContact O-NZ 3.41Å; T495-K748 PolarHBondContact OG1-NZ 2.75Å; P496-K748 PolarHBondContact O-NZ 3.32Å; C499-K748 WeakPolarHBondContact O-CE 3.38Å; C499-K748 PolarHBondContact O-NZ 3.22Å; S730-K748 VanDerWaalsContact CB-O 3.27Å; S730-K748 WeakPolarHBondContact CB-O 3.46Å; S730-K748 WeakPolarHBondContact OG-CA 3.33Å; S730-K748 PolarHBondContact OG-N 2.75Å; S730-K748 PolarHBondContact OG-O 2.59Å; I733-K748 HydrophobicContact CD1-CG 4.26Å; K748-K778 VanDerWaalsContact CG-O 3.32Å; K748-K778 WeakPolarHBondContact CG-O 3.18Å
749G89.4Confident94.5Very high41 Ų4118.1 Ų18.142%0.42310%0.104SC..THydrogen-bonded Turntrans88.50.5-177.500000114.4G747 H777G747-G749 PolarHBondContact O-N 2.92Å; G749-H777 WeakPolarHBondContact CA-O 3.07Å; G749-H777 PolarHBondContact N-O 3.35Å
750D91.1Very high94.1Very high17 Ų1720 Ų209%0.09112%0.118CC..  trans-75.4156.3173.4-73.1-0.2000110.6R705 G747 P776 H777R705-D750 IonicContact CZ-OD1 3.05Å; R705-D750 IonicContact CZ-OD2 3.36Å; R705-D750 VanDerWaalsContact CZ-OD2 3.3Å; R705-D750 IonicContact NH1-OD1 3.32Å; R705-D750 PolarHBondContact NH1-OD1 3.22Å; R705-D750 IonicContact NH1-OD2 2.78Å; R705-D750 PolarHBondContact NH1-OD2 2.83Å; R705-D750 IonicContact NH2-OD1 3.46Å; R705-D750 IonicContact NH2-OD2 3.93Å; R705-D750 PolarHBondContact NH2-OD2 3.41Å; G747-D750 PolarHBondContact N-OD2 3.12Å; G747-D750 WeakPolarHBondContact O-CB 3.42Å; G747-D750 PolarHBondContact O-N 3.21Å; G747-D750 VanDerWaalsContact O-N 3.08Å; D750-P776 WeakPolarHBondContact O-CA 3.25Å; D750-H777 PolarHBondContact O-CE1 3.27Å; D750-H777 PolarHBondContact O-N 2.88Å; D750-H777 PolarHBondContact O-ND1 3.06Å
751T87.4Confident93.5Very high62 Ų6226.7 Ų26.738%0.3815%0.149SC..SBendtrans-103.1-29.6163.351.50000111.3N772 S773 P776T751-N772 CarbonylContact O-C 3.4Å; T751-N772 WeakPolarHBondContact O-CA 3.27Å; T751-S773 WeakPolarHBondContact CA-OG 3.47Å; T751-S773 PolarHBondContact O-N 2.76Å; T751-S773 PolarHBondContact O-OG 3.45Å; T751-P776 HydrophobicContact CG2-CG 4.09Å
752R89.8Confident92.6Very high52 Ų5231.3 Ų31.320%0.19617%0.171CC..EExtended strand (participates in β ladder)trans-88.5132.6180-172.8171.6-177.5-164.4-5.5111.4Y754 E767 S770 N772R752-Y754 HydrophobicContact CB-CE2 4.49Å; R752-Y754 HydrophobicContact CG-CE1 4.31Å; R752-Y754 HydrophobicContact CG-CE2 4.34Å; R752-E767 IonicContact NH2-OE1 2.83Å; R752-S770 PolarHBondContact NE-OG 2.95Å; R752-N772 WeakPolarHBondContact CA-OD1 3.39Å; R752-N772 VanDerWaalsContact CB-OD1 3.32Å; R752-N772 WeakPolarHBondContact CB-OD1 3.41Å; R752-N772 WeakPolarHBondContact CG-OD1 3.43Å
753V95Very high92.1Very high0 Ų033.8 Ų33.80%019%0.187CC..EExtended strand (participates in β ladder)trans-107.8117.4169.9179.50000108.1I744 I755 S770 F771 L780 F811I744-V753 HydrophobicContact CG2-CG1 3.24Å; V753-I755 HydrophobicContact CG1-CG1 4.47Å; V753-S770 WeakPolarHBondContact O-CA 3.46Å; V753-S770 VanDerWaalsContact O-CB 3.23Å; V753-S770 WeakPolarHBondContact O-CB 3.42Å; V753-F771 HydrophobicContact CB-CB 4.19Å; V753-F771 HydrophobicContact CB-CD1 3.99Å; V753-F771 HydrophobicContact CG2-CD1 3.69Å; V753-F771 HydrophobicContact CG2-CE1 4.34Å; V753-F771 PolarHBondContact N-O 3.44Å; V753-F771 PolarHBondContact O-N 2.89Å; V753-F771 VanDerWaalsContact O-N 3.09Å; V753-L780 HydrophobicContact CG1-CD2 4.22Å; V753-L780 HydrophobicContact CG2-CD2 4.39Å; V753-F811 HydrophobicContact CG1-CE1 4.5Å; V753-F811 HydrophobicContact CG1-CZ 4.45Å
754Y96.3Very high91.7Very high13 Ų1336.1 Ų36.15%0.05120%0.196CC..EExtended strand (participates in β ladder)trans-84.9144.1179.2-58.9-90.6000110.1L725 N726 L732 I744 L745 R752L725-Y754 HydrophobicContact CB-CE1 4.37Å; L725-Y754 HydrophobicContact CD2-CD1 3.42Å; L725-Y754 VanDerWaalsContact CD2-CD1 3.42Å; L725-Y754 HydrophobicContact CD2-CD2 3.98Å; L725-Y754 HydrophobicContact CD2-CE1 3.75Å; L725-Y754 HydrophobicContact CD2-CE2 4.31Å; L725-Y754 HydrophobicContact CD2-CG 3.54Å; N726-Y754 VanDerWaalsContact CG-OH 3.31Å; N726-Y754 PolarHBondContact ND2-OH 3.05Å; N726-Y754 PolarHBondContact OD1-OH 2.84Å; L732-Y754 HydrophobicContact CD2-CD2 3.94Å; L732-Y754 HydrophobicContact CD2-CE2 4.08Å; I744-Y754 WeakPolarHBondContact CA-O 3.13Å; L745-Y754 HydrophobicContact CD1-CD2 4.47Å; L745-Y754 HydrophobicContact CD1-CG 4.29Å; L745-Y754 PolarHBondContact N-O 3.23Å; L745-Y754 PolarHBondContact O-N 3.23Å; R752-Y754 HydrophobicContact CB-CE2 4.49Å; R752-Y754 HydrophobicContact CG-CE1 4.31Å; R752-Y754 HydrophobicContact CG-CE2 4.34Å
755I97.6Very high91.5Very high2 Ų237 Ų371%0.0120%0.2CC..EExtended strand (participates in β ladder)trans-138.9126.9-176.6-48.4-176.3000109.1I474 V742 V743 I744 V753 C768 S769 F811I474-I755 HydrophobicContact CD1-CD1 4.17Å; I474-I755 HydrophobicContact CD1-CG2 4.14Å; I474-I755 HydrophobicContact CG2-CB 4.42Å; I474-I755 HydrophobicContact CG2-CD1 3.82Å; I474-I755 HydrophobicContact CG2-CG2 4.07Å; V742-I755 HydrophobicContact CG1-CG2 3.55Å; V743-I755 WeakPolarHBondContact O-CA 3.49Å; I744-I755 HydrophobicContact CG1-CG1 4.39Å; I744-I755 HydrophobicContact CG1-CG2 4.16Å; I744-I755 HydrophobicContact CG2-CG1 4.29Å; V753-I755 HydrophobicContact CG1-CG1 4.47Å; I755-C768 HydrophobicContact CB-CB 4.05Å; I755-C768 HydrophobicContact CG2-CB 3.87Å; I755-C768 PolarHBondContact O-N 2.92Å; I755-S769 WeakPolarHBondContact CD1-O 3.05Å; I755-F811 HydrophobicContact CD1-CD1 3.87Å; I755-F811 HydrophobicContact CD1-CE1 3.84Å
756Y96.7Very high91Very high19 Ų1937.6 Ų37.68%0.07520%0.203CC..EExtended strand (participates in β ladder)trans-132.6144.4176.9-66.1-95.5000109.9L707 L725 V742 V743 L745 F765 I766 E767L707-Y756 HydrophobicContact CD1-CD2 4.06Å; L707-Y756 HydrophobicContact CD1-CE2 4.07Å; L725-Y756 HydrophobicContact CD2-CE2 4.15Å; V742-Y756 CarbonylContact C-O 3.58Å; V742-Y756 WeakPolarHBondContact CA-O 3.4Å; V743-Y756 PolarHBondContact N-O 3.38Å; V743-Y756 PolarHBondContact O-N 2.65Å; L745-Y756 HydrophobicContact CD1-CE2 4.46Å; L745-Y756 HydrophobicContact CD2-CD2 4.48Å; Y756-F765 HydrophobicContact CD1-CB 4.06Å; Y756-I766 CarbonylContact C-O 3.54Å; Y756-I766 VanDerWaalsContact CA-O 3.31Å; Y756-I766 WeakPolarHBondContact CA-O 3.33Å; Y756-E767 HydrophobicContact CD1-CB 4Å; Y756-E767 HydrophobicContact CD1-CG 4.37Å; Y756-E767 HydrophobicContact CE1-CB 3.75Å; Y756-E767 HydrophobicContact CE1-CG 3.9Å
757E96.3Very high90.7Very high24 Ų2441.6 Ų41.611%0.11222%0.221CC..EExtended strand (participates in β ladder)trans-88.8130.7158.7179.7178.4-16200108.5S469 F471 V759 I766S469-E757 WeakPolarHBondContact CA-OE2 3.33Å; S469-E757 WeakPolarHBondContact CB-OE2 3.23Å; S469-E757 PolarHBondContact OG-OE2 3.16Å; F471-E757 HydrophobicContact CD2-CB 4.42Å; F471-E757 HydrophobicContact CD2-CG 4.17Å; E757-V759 HydrophobicContact CG-CG1 4.31Å; E757-I766 HydrophobicContact CB-CB 4.35Å; E757-I766 PolarHBondContact N-O 2.77Å; E757-I766 PolarHBondContact O-N 3.32Å
758L95.8Very high90.5Very high2 Ų241.9 Ų41.91%0.0122%0.223CC..EExtended strand (participates in β ladder)trans-93.5126.3173.3-62.1-177.9000110V688 L695 Y736 S741 V743 Y764 F765V688-L758 HydrophobicContact CB-CD1 3.76Å; V688-L758 HydrophobicContact CG1-CD1 3.73Å; V688-L758 HydrophobicContact CG2-CD1 3.77Å; L695-L758 HydrophobicContact CD2-CD1 4.29Å; Y736-L758 HydrophobicContact CD2-CD1 4.13Å; Y736-L758 HydrophobicContact CE2-CD1 3.99Å; S741-L758 VanDerWaalsContact CB-O 3.31Å; S741-L758 WeakPolarHBondContact CB-O 3.14Å; S741-L758 PolarHBondContact O-N 3.36Å; V743-L758 HydrophobicContact CG1-CD1 4.4Å; V743-L758 HydrophobicContact CG1-CD2 4.35Å; V743-L758 HydrophobicContact CG1-CG 4.16Å; L758-Y764 WeakPolarHBondContact CA-O 3.46Å; L758-F765 HydrophobicContact CD2-CD1 3.37Å; L758-F765 HydrophobicContact CD2-CE1 3.5Å; L758-F765 HydrophobicContact CD2-CG 4.3Å
759V90.9Very high90.2Very high29 Ų2942.6 Ų42.618%0.17623%0.233CC..  trans-117.3146.3176.4-70.10000110.1E757 E761 Y764 I766E757-V759 HydrophobicContact CG-CG1 4.31Å; V759-E761 VanDerWaalsContact CG2-O 3.3Å; V759-E761 WeakPolarHBondContact CG2-O 3.32Å; V759-E761 PolarHBondContact O-N 2.89Å; V759-E761 VanDerWaalsContact O-N 3.13Å; V759-Y764 PolarHBondContact N-O 3.45Å; V759-Y764 WeakPolarHBondContact O-CA 3.39Å; V759-Y764 WeakPolarHBondContact O-CD1 3.49Å; V759-I766 HydrophobicContact CB-CD1 4.49Å; V759-I766 HydrophobicContact CG1-CD1 3.72Å; V759-I766 HydrophobicContact CG2-CD1 3.89Å; V759-I766 HydrophobicContact CG2-CG1 4.04Å
760P86.6Confident90.1Very high70 Ų7042.5 Ų42.546%0.45523%0.226SC..SBendtrans-76.75.9-175.132.4-36.8000113.9Y693Y693-P760 HydrophobicContact CE2-CB 4Å; Y693-P760 PolarHBondContact OH-O 3.42Å; Y693-P760 VanDerWaalsContact OH-O 3.07Å
761E83.8Confident89.9Confident146 Ų14642.4 Ų42.468%0.68223%0.225SC*.SBendtrans-136.8159.1-176.3-63.3178.7-173.200109.2V759 Y764V759-E761 VanDerWaalsContact CG2-O 3.3Å; V759-E761 WeakPolarHBondContact CG2-O 3.32Å; V759-E761 PolarHBondContact O-N 2.89Å; V759-E761 VanDerWaalsContact O-N 3.13Å; E761-Y764 WeakPolarHBondContact O-CA 3.32Å; E761-Y764 PolarHBondContact O-N 3.48Å
762D76.9Confident89.8Confident131 Ų13143.2 Ų43.270%0.70123%0.227SC*.THydrogen-bonded Turntrans-51.2133.1176.4-174-102.7000111.6Y764D762-Y764 HydrophobicContact CB-CD2 4.48Å; D762-Y764 HydrophobicContact CB-CE2 4.14Å
763P87.5Confident89.5Confident53 Ų5341.1 Ų41.134%0.34422%0.22SC..THydrogen-bonded Turncis-87.39.213.736.1-38000116P467 F765 I766P467-P763 HydrophobicContact CG-CG 4.06Å; P763-F765 PolarHBondContact O-N 2.88Å; P763-I766 HydrophobicContact CG-CG1 4.3Å
764Y89.7Confident88.4Confident50 Ų5046.7 Ų46.720%0.19626%0.256CS..  trans64.3-45.9-176.5-57.7-81.5000116L709 I720 A721 L758 V759 E761 D762L709-Y764 HydrophobicContact CD2-CD1 3.67Å; L709-Y764 HydrophobicContact CD2-CG 3.96Å; I720-Y764 HydrophobicContact CD1-CD1 4.26Å; I720-Y764 HydrophobicContact CD1-CE1 3.8Å; A721-Y764 HydrophobicContact CB-CD2 3.56Å; A721-Y764 HydrophobicContact CB-CE2 4.32Å; A721-Y764 HydrophobicContact CB-CG 3.85Å; L758-Y764 WeakPolarHBondContact CA-O 3.46Å; V759-Y764 PolarHBondContact N-O 3.45Å; V759-Y764 WeakPolarHBondContact O-CA 3.39Å; V759-Y764 WeakPolarHBondContact O-CD1 3.49Å; E761-Y764 WeakPolarHBondContact O-CA 3.32Å; E761-Y764 PolarHBondContact O-N 3.48Å; D762-Y764 HydrophobicContact CB-CD2 4.48Å; D762-Y764 HydrophobicContact CB-CE2 4.14Å
765F92.6Very high87.6Confident21 Ų2151.5 Ų51.59%0.09228%0.279CS..EExtended strand (participates in β ladder)trans-107.1114.8176.9-62.5-82000109.6L695 L707 L709 A721 A723 Y756 L758 P763L695-F765 HydrophobicContact CD1-CE1 3.64Å; L695-F765 HydrophobicContact CD1-CZ 3.92Å; L707-F765 HydrophobicContact CB-CE1 3.86Å; L707-F765 HydrophobicContact CB-CZ 3.94Å; L707-F765 HydrophobicContact CD1-CD1 4.28Å; L707-F765 HydrophobicContact CD1-CE1 3.98Å; L709-F765 HydrophobicContact CB-CE2 4.02Å; L709-F765 HydrophobicContact CB-CZ 3.83Å; A721-F765 HydrophobicContact CB-CD2 4.2Å; A721-F765 HydrophobicContact CB-CE2 3.81Å; A723-F765 HydrophobicContact CB-CB 4.45Å; A723-F765 HydrophobicContact CB-CD1 4.45Å; A723-F765 HydrophobicContact CB-CD2 4.08Å; A723-F765 HydrophobicContact CB-CE2 4.42Å; A723-F765 HydrophobicContact CB-CG 4.09Å; Y756-F765 HydrophobicContact CD1-CB 4.06Å; L758-F765 HydrophobicContact CD2-CD1 3.37Å; L758-F765 HydrophobicContact CD2-CE1 3.5Å; L758-F765 HydrophobicContact CD2-CG 4.3Å; P763-F765 PolarHBondContact O-N 2.88Å
766I87.3Confident87.2Confident15 Ų1555.3 Ų55.38%0.07730%0.304CS..EExtended strand (participates in β ladder)trans-108.1110.3171.2-53.5175.7000108.1P467 Y756 E757 V759 P763 C768P467-I766 HydrophobicContact CB-CD1 4.12Å; P467-I766 HydrophobicContact CG-CD1 4.42Å; Y756-I766 CarbonylContact C-O 3.54Å; Y756-I766 VanDerWaalsContact CA-O 3.31Å; Y756-I766 WeakPolarHBondContact CA-O 3.33Å; E757-I766 HydrophobicContact CB-CB 4.35Å; E757-I766 PolarHBondContact N-O 2.77Å; E757-I766 PolarHBondContact O-N 3.32Å; V759-I766 HydrophobicContact CB-CD1 4.49Å; V759-I766 HydrophobicContact CG1-CD1 3.72Å; V759-I766 HydrophobicContact CG2-CD1 3.89Å; V759-I766 HydrophobicContact CG2-CG1 4.04Å; P763-I766 HydrophobicContact CG-CG1 4.3Å; I766-C768 PolarHBondContact O-N 3.49Å
767E89.6Confident86.9Confident88 Ų8854.5 Ų54.541%0.41130%0.301SS..EExtended strand (participates in β ladder)trans-66.2133.3180-167.5-179.8-173.800111.5R752 Y756R752-E767 IonicContact NH2-OE1 2.83Å; Y756-E767 HydrophobicContact CD1-CB 4Å; Y756-E767 HydrophobicContact CD1-CG 4.37Å; Y756-E767 HydrophobicContact CE1-CB 3.75Å; Y756-E767 HydrophobicContact CE1-CG 3.9Å
768C89.3Confident86.5Confident6 Ų656 Ų564%0.04131%0.307CS..  trans-108.9165.1173.9-630000110.3I474 I755 I766 S770I474-C768 HydrophobicContact CG2-CB 3.82Å; I755-C768 HydrophobicContact CB-CB 4.05Å; I755-C768 HydrophobicContact CG2-CB 3.87Å; I755-C768 PolarHBondContact O-N 2.92Å; I766-C768 PolarHBondContact O-N 3.49Å; C768-S770 PolarHBondContact O-N 2.89Å
769S84.8Confident86.3Confident54 Ų5456 Ų5638%0.37831%0.307SS..PPolyproline II helixtrans-53122.2174-68.60000111.9R472 I474 I755R472-S769 PolarHBondContact O-N 2.85Å; R472-S769 PolarHBondContact O-OG 3.14Å; R472-S769 VanDerWaalsContact O-OG 3.1Å; I474-S769 WeakPolarHBondContact CG2-O 3.3Å; I474-S769 WeakPolarHBondContact O-CB 3.44Å; I755-S769 WeakPolarHBondContact CD1-O 3.05Å
770S87.3Confident86.6Confident38 Ų3855.4 Ų55.427%0.26630%0.303SS..PPolyproline II helixtrans-72.7154.6175.857.20000112.3R752 V753 C768R752-S770 PolarHBondContact NE-OG 2.95Å; V753-S770 WeakPolarHBondContact O-CA 3.46Å; V753-S770 VanDerWaalsContact O-CB 3.23Å; V753-S770 WeakPolarHBondContact O-CB 3.42Å; C768-S770 PolarHBondContact O-N 2.89Å
771F87.7Confident87Confident16 Ų1652.8 Ų52.87%0.0729%0.287CS..EExtended strand (participates in β ladder)trans-104140.6170.6165.5-106.3000109.8G476 V478 V753 M800 V809 F811G476-F771 VanDerWaalsContact C-CD2 3.47Å; G476-F771 VanDerWaalsContact O-CD2 3.26Å; G476-F771 WeakPolarHBondContact O-CD2 3.3Å; V478-F771 HydrophobicContact CG2-CE2 4.4Å; V478-F771 HydrophobicContact CG2-CZ 3.86Å; V753-F771 HydrophobicContact CB-CB 4.19Å; V753-F771 HydrophobicContact CB-CD1 3.99Å; V753-F771 HydrophobicContact CG2-CD1 3.69Å; V753-F771 HydrophobicContact CG2-CE1 4.34Å; V753-F771 PolarHBondContact N-O 3.44Å; V753-F771 PolarHBondContact O-N 2.89Å; V753-F771 VanDerWaalsContact O-N 3.09Å; F771-M800 HydrophobicContact CE1-SD 4.33Å; F771-V809 HydrophobicContact CD1-CG1 4.39Å; F771-V809 HydrophobicContact CE1-CG1 3.92Å; F771-V809 HydrophobicContact CE1-CG2 4.46Å; F771-V809 HydrophobicContact CE2-CG1 4.3Å; F771-V809 HydrophobicContact CZ-CG1 3.87Å; F771-V809 HydrophobicContact CZ-CG2 4.44Å; F771-F811 HydrophobicContact CB-CE1 4Å; F771-F811 HydrophobicContact CD1-CE1 4.39Å; F771-F811 HydrophobicContact CD1-CZ 4.37Å; F771-F811 HydrophobicContact CG-CE1 4.3Å
772N85.2Confident87.7Confident79 Ų7947.2 Ų47.242%0.42226%0.261SS..EExtended strand (participates in β ladder)trans-121.1126.3176-68.4-62.1000109.8T751 R752T751-N772 CarbonylContact O-C 3.4Å; T751-N772 WeakPolarHBondContact O-CA 3.27Å; R752-N772 WeakPolarHBondContact CA-OD1 3.39Å; R752-N772 VanDerWaalsContact CB-OD1 3.32Å; R752-N772 WeakPolarHBondContact CB-OD1 3.41Å; R752-N772 WeakPolarHBondContact CG-OD1 3.43Å
773S82.8Confident88.5Confident7 Ų741.5 Ų41.55%0.04923%0.23CC..  trans-82.7147.2169.265.70000110.7T751 E775 H777T751-S773 WeakPolarHBondContact CA-OG 3.47Å; T751-S773 PolarHBondContact O-N 2.76Å; T751-S773 PolarHBondContact O-OG 3.45Å; S773-E775 VanDerWaalsContact C-N 3.29Å; S773-E775 PolarHBondContact O-N 3.21Å; S773-E775 PolarHBondContact OG-O 3.47Å; S773-H777 PolarHBondContact OG-ND1 3.33Å
774P72.8Confident88.8Confident117 Ų11739.2 Ų39.276%0.7622%0.215SC*.SBendtrans-68.3-29.7179.526.6-33.9000112.7
775E79.5Confident89Confident115 Ų11537.6 Ų37.654%0.53721%0.209SC..SBendtrans-122.2154.5177.6-64.2-170.4176.500111.1S773 H777S773-E775 VanDerWaalsContact C-N 3.29Å; S773-E775 PolarHBondContact O-N 3.21Å; S773-E775 PolarHBondContact OG-O 3.47Å; E775-H777 PolarHBondContact O-N 2.71Å
776P87.3Confident89Confident82 Ų8238.7 Ų38.753%0.53222%0.217SC..  trans-57.7127.9171.8-2635.6000112D750 T751D750-P776 WeakPolarHBondContact O-CA 3.25Å; T751-P776 HydrophobicContact CG2-CG 4.09Å
777H90.9Very high89.3Confident1 Ų141.4 Ų41.41%0.00523%0.23CC..  trans-105.7154.1178.457.4-91.5000111.7T746 G749 D750 S773 E775 M800 L801T746-H777 WeakPolarHBondContact CB-NE2 3.4Å; T746-H777 WeakPolarHBondContact CG2-NE2 3.48Å; T746-H777 PolarHBondContact OG1-CE1 2.63Å; T746-H777 PolarHBondContact OG1-NE2 3.14Å; G749-H777 WeakPolarHBondContact CA-O 3.07Å; G749-H777 PolarHBondContact N-O 3.35Å; D750-H777 PolarHBondContact O-CE1 3.27Å; D750-H777 PolarHBondContact O-N 2.88Å; D750-H777 PolarHBondContact O-ND1 3.06Å; S773-H777 PolarHBondContact OG-ND1 3.33Å; E775-H777 PolarHBondContact O-N 2.71Å; H777-M800 HydrophobicContact CB-CG 3.51Å; H777-M800 HydrophobicContact CB-SD 3.86Å; H777-L801 CarbonylContact C-O 3.55Å; H777-L801 WeakPolarHBondContact CA-O 3.34Å; H777-L801 WeakPolarHBondContact CB-O 3.14Å
778K88.7Confident89.6Confident57 Ų5737.7 Ų37.725%0.24821%0.213CC..SBendtrans-82.8-20.5179.1-71.2-63.1-174.2179.60113.5L493 K748 L801L493-K778 PolarHBondContact O-NZ 3.45Å; K748-K778 VanDerWaalsContact CG-O 3.32Å; K748-K778 WeakPolarHBondContact CG-O 3.18Å; K778-L801 HydrophobicContact CB-CB 4.43Å; K778-L801 HydrophobicContact CB-CD2 4.15Å; K778-L801 HydrophobicContact CB-CG 4.21Å; K778-L801 PolarHBondContact N-O 2.85Å
779G92.1Very high89.9Confident0 Ų040.2 Ų40.20%023%0.227CC..EExtended strand (participates in β ladder)trans169.3174.1176.200000110.8L801G779-L801 PolarHBondContact O-N 2.84Å; G779-L801 VanDerWaalsContact O-N 3.09Å
780L95.6Very high90.4Very high18 Ų1838.3 Ų38.39%0.09421%0.212CC..EExtended strand (participates in β ladder)trans-134.2113.6178.3-173.668.6000107.5I744 T746 V753 F782 L799 M800 V809 F811I744-L780 HydrophobicContact CG2-CD2 4.25Å; T746-L780 HydrophobicContact CG2-CB 3.86Å; V753-L780 HydrophobicContact CG1-CD2 4.22Å; V753-L780 HydrophobicContact CG2-CD2 4.39Å; L780-F782 HydrophobicContact CB-CE2 4.31Å; L780-F782 HydrophobicContact CD2-CE1 4.29Å; L780-F782 HydrophobicContact CD2-CE2 3.66Å; L780-F782 HydrophobicContact CD2-CZ 3.35Å; L780-F782 HydrophobicContact CG-CD2 4.44Å; L780-F782 HydrophobicContact CG-CE2 3.67Å; L780-F782 HydrophobicContact CG-CZ 3.75Å; L780-L799 WeakPolarHBondContact CA-O 3.32Å; L780-M800 HydrophobicContact CD1-CB 3.77Å; L780-M800 HydrophobicContact CD1-CG 4.37Å; L780-V809 HydrophobicContact CD1-CG2 4.35Å; L780-F811 HydrophobicContact CD2-CE2 4.09Å; L780-F811 HydrophobicContact CD2-CZ 3.85Å
781A96.6Very high90.8Very high15 Ų1541.6 Ų41.612%0.12422%0.219CC..EExtended strand (participates in β ladder)trans-111.1131.1-178.400000109.4F502 V504 G798 L799F502-A781 HydrophobicContact CD2-CB 4.3Å; F502-A781 HydrophobicContact CE1-CB 3.9Å; F502-A781 HydrophobicContact CE2-CB 3.63Å; F502-A781 HydrophobicContact CZ-CB 3.4Å; V504-A781 HydrophobicContact CB-CB 4.33Å; V504-A781 HydrophobicContact CG1-CB 3.66Å; A781-G798 CarbonylContact O-C 3.55Å; A781-G798 WeakPolarHBondContact O-CA 3.41Å; A781-L799 PolarHBondContact N-O 2.91Å; A781-L799 PolarHBondContact O-N 2.6Å
782F96.8Very high91.1Very high29 Ų2943.5 Ų43.513%0.12723%0.23CC..EExtended strand (participates in β ladder)trans-99.2147-167.9-73.5-94.5000113.5V504 F735 I744 L780 A796 F811V504-F782 WeakPolarHBondContact CG1-O 3.38Å; F735-F782 HydrophobicContact CB-CD2 3.35Å; F735-F782 HydrophobicContact CB-CE2 3.41Å; F735-F782 VanDerWaalsContact CB-CE2 3.41Å; F735-F782 HydrophobicContact CB-CG 4.12Å; F735-F782 HydrophobicContact CB-CZ 4.22Å; F735-F782 HydrophobicContact CD1-CB 4.18Å; F735-F782 AromaticContact CD1-CD1 3.6Å; F735-F782 HydrophobicContact CD1-CD1 3.6Å; F735-F782 AromaticContact CD1-CD2 3.6Å; F735-F782 HydrophobicContact CD1-CD2 3.6Å; F735-F782 AromaticContact CD1-CE1 3.75Å; F735-F782 HydrophobicContact CD1-CE1 3.75Å; F735-F782 AromaticContact CD1-CE2 3.75Å; F735-F782 HydrophobicContact CD1-CE2 3.75Å; F735-F782 AromaticContact CD1-CG 3.5Å; F735-F782 HydrophobicContact CD1-CG 3.5Å; F735-F782 AromaticContact CD1-CZ 3.81Å; F735-F782 HydrophobicContact CD1-CZ 3.81Å; F735-F782 HydrophobicContact CD2-CB 3.44Å; F735-F782 VanDerWaalsContact CD2-CB 3.44Å; F735-F782 HydrophobicContact CD2-CD1 4.41Å; F735-F782 AromaticContact CD2-CD2 3.58Å; F735-F782 HydrophobicContact CD2-CD2 3.58Å; F735-F782 HydrophobicContact CD2-CE2 4.42Å; F735-F782 AromaticContact CD2-CG 3.56Å; F735-F782 HydrophobicContact CD2-CG 3.56Å; F735-F782 HydrophobicContact CE1-CB 4.05Å; F735-F782 AromaticContact CE1-CD1 3.55Å; F735-F782 HydrophobicContact CE1-CD1 3.55Å; F735-F782 HydrophobicContact CE1-CD2 4.27Å; F735-F782 AromaticContact CE1-CE1 4Å; F735-F782 HydrophobicContact CE1-CE1 4Å; F735-F782 AromaticContact CE1-CG 3.69Å; F735-F782 HydrophobicContact CE1-CG 3.69Å; F735-F782 HydrophobicContact CE2-CB 3.28Å; F735-F782 HydrophobicContact CE2-CD1 4.38Å; F735-F782 HydrophobicContact CE2-CD2 4.26Å; F735-F782 AromaticContact CE2-CG 3.75Å; F735-F782 HydrophobicContact CE2-CG 3.75Å; F735-F782 HydrophobicContact CG-CB 3.9Å; F735-F782 HydrophobicContact CG-CD1 4.04Å; F735-F782 AromaticContact CG-CD2 3.2Å; F735-F782 HydrophobicContact CG-CD2 3.2Å; F735-F782 HydrophobicContact CG-CE1 4.37Å; F735-F782 AromaticContact CG-CE2 3.6Å; F735-F782 HydrophobicContact CG-CE2 3.6Å; F735-F782 AromaticContact CG-CG 3.43Å; F735-F782 HydrophobicContact CG-CG 3.43Å; F735-F782 VanDerWaalsContact CG-CG 3.43Å; F735-F782 HydrophobicContact CG-CZ 4.17Å; F735-F782 HydrophobicContact CZ-CB 3.6Å; F735-F782 AromaticContact CZ-CD1 3.96Å; F735-F782 HydrophobicContact CZ-CD1 3.96Å; F735-F782 AromaticContact CZ-CG 3.8Å; F735-F782 HydrophobicContact CZ-CG 3.8Å; I744-F782 HydrophobicContact CB-CE2 4.4Å; I744-F782 HydrophobicContact CB-CZ 3.79Å; I744-F782 HydrophobicContact CD1-CE1 3.68Å; I744-F782 HydrophobicContact CD1-CZ 3.82Å; I744-F782 HydrophobicContact CG1-CZ 4.4Å; I744-F782 HydrophobicContact CG2-CE2 4.37Å; I744-F782 HydrophobicContact CG2-CZ 3.64Å; L780-F782 HydrophobicContact CB-CE2 4.31Å; L780-F782 HydrophobicContact CD2-CE1 4.29Å; L780-F782 HydrophobicContact CD2-CE2 3.66Å; L780-F782 HydrophobicContact CD2-CZ 3.35Å; L780-F782 HydrophobicContact CG-CD2 4.44Å; L780-F782 HydrophobicContact CG-CE2 3.67Å; L780-F782 HydrophobicContact CG-CZ 3.75Å; F782-A796 HydrophobicContact CD1-CB 4Å; F782-A796 HydrophobicContact CE1-CB 3.94Å; F782-F811 HydrophobicContact CE1-CD2 4.01Å; F782-F811 AromaticContact CE1-CE2 3.72Å; F782-F811 HydrophobicContact CE1-CE2 3.72Å; F782-F811 HydrophobicContact CZ-CE2 4.04Å
783L95.6Very high91.6Very high10 Ų1039.7 Ų39.75%0.05221%0.21CC..PPolyproline II helixtrans-89.2157.4175.8-66.5173000111.3V504 R525 E787 V797V504-L783 HydrophobicContact CG1-CD2 4.19Å; V504-L783 HydrophobicContact CG2-CD2 3.52Å; R525-L783 VanDerWaalsContact CZ-CD1 3.49Å; L783-E787 HydrophobicContact CB-CB 4.05Å; L783-E787 HydrophobicContact CB-CG 4.05Å; L783-E787 HydrophobicContact CD1-CB 4.31Å; L783-V797 WeakPolarHBondContact CB-O 3.35Å; L783-V797 HydrophobicContact CD1-CB 4.3Å; L783-V797 HydrophobicContact CD1-CG1 3.92Å; L783-V797 PolarHBondContact N-O 3.28Å
784P92.8Very high92.3Very high5 Ų539.9 Ų39.93%0.03221%0.21CC..PPolyproline II helixtrans-52.7145.9170.5-0.1-7000112.3R506 T786 E787 W832R506-P784 HydrophobicContact CG-CG 3.35Å; R506-P784 VanDerWaalsContact NE-CG 3.25Å; P784-T786 PolarHBondContact O-N 2.95Å; P784-E787 HydrophobicContact CG-CG 4.07Å; P784-E787 VanDerWaalsContact O-CB 3.32Å; P784-E787 WeakPolarHBondContact O-CB 3.32Å; P784-E787 PolarHBondContact O-N 3.38Å; P784-W832 HydrophobicContact CB-CZ2 3.41Å; P784-W832 VanDerWaalsContact CB-CZ2 3.41Å; P784-W832 HydrophobicContact CG-CH2 4.16Å; P784-W832 HydrophobicContact CG-CZ2 3.43Å; P784-W832 VanDerWaalsContact CG-CZ2 3.43Å
785K93.3Very high93.5Very high17 Ų1734.4 Ų34.47%0.07417%0.174CC..G310 helixtrans-51.1-32.8178-164.376.8172.4-165.30114D737 E787 C788 I795 L855D737-K785 IonicContact OD1-NZ 3.7Å; D737-K785 IonicContact OD2-NZ 2.68Å; D737-K785 PolarHBondContact OD2-NZ 2.84Å; K785-E787 PolarHBondContact O-N 3.02Å; K785-E787 VanDerWaalsContact O-N 3.12Å; K785-C788 WeakPolarHBondContact O-CB 3.31Å; K785-C788 PolarHBondContact O-N 3.22Å; K785-C788 PolarHBondContact O-SG 3Å; K785-C788 VanDerWaalsContact O-SG 3.39Å; K785-I795 WeakPolarHBondContact CD-O 3.22Å; K785-I795 WeakPolarHBondContact CE-O 3.34Å; K785-I795 PolarHBondContact NZ-O 3.1Å; K785-L855 HydrophobicContact CB-CD1 4.48Å; K785-L855 HydrophobicContact CG-CD1 3.64Å
786T92.8Very high94.3Very high43 Ų4329.2 Ų29.226%0.26415%0.151SC..G310 helixtrans-60.7-18.5176.459.40000114.6R506 P784 C788 W833 L855R506-T786 PolarHBondContact NE-OG1 2.9Å; R506-T786 PolarHBondContact NH2-OG1 3.49Å; P784-T786 PolarHBondContact O-N 2.95Å; T786-C788 VanDerWaalsContact C-N 3.29Å; T786-W833 HydrophobicContact CG2-CH2 3.4Å; T786-W833 VanDerWaalsContact CG2-CH2 3.4Å; T786-W833 HydrophobicContact CG2-CZ2 4.28Å; T786-W833 HydrophobicContact CG2-CZ3 3.86Å; T786-L855 HydrophobicContact CG2-CD2 4.05Å
787E94.2Very high94.8Very high72 Ų7225.7 Ų25.734%0.33613%0.128SC..G310 helixtrans-83.4-8.9176.9-59.4-75.6126.900112.1R506 R525 L783 P784 K785R506-E787 IonicContact NE-OE1 3.72Å; R525-E787 IonicContact CZ-OE2 2.92Å; R525-E787 IonicContact NH1-OE2 3.7Å; R525-E787 PolarHBondContact NH1-OE2 3.06Å; R525-E787 IonicContact NH2-OE2 3.82Å; R525-E787 PolarHBondContact NH2-OE2 3.13Å; L783-E787 HydrophobicContact CB-CB 4.05Å; L783-E787 HydrophobicContact CB-CG 4.05Å; L783-E787 HydrophobicContact CD1-CB 4.31Å; P784-E787 HydrophobicContact CG-CG 4.07Å; P784-E787 VanDerWaalsContact O-CB 3.32Å; P784-E787 WeakPolarHBondContact O-CB 3.32Å; P784-E787 PolarHBondContact O-N 3.38Å; K785-E787 PolarHBondContact O-N 3.02Å; K785-E787 VanDerWaalsContact O-N 3.12Å
788C95.8Very high95.1Very high10 Ų1025.7 Ų25.77%0.06813%0.128CC..SBendtrans-73.8134.8177.9-63.80000111K785 T786 V790 E794K785-C788 WeakPolarHBondContact O-CB 3.31Å; K785-C788 PolarHBondContact O-N 3.22Å; K785-C788 PolarHBondContact O-SG 3Å; K785-C788 VanDerWaalsContact O-SG 3.39Å; T786-C788 VanDerWaalsContact C-N 3.29Å; C788-V790 PolarHBondContact O-N 2.8Å; C788-E794 HydrophobicContact CB-CB 3.87Å; C788-E794 VanDerWaalsContact CB-O 3.25Å; C788-E794 WeakPolarHBondContact CB-O 3.36Å
789N95.6Very high95.5Very high60 Ų6023.3 Ų23.332%0.32112%0.118SC..  trans-74.796.7168.1-173.81.4000110.5R791 D792 V793 E794N789-R791 PolarHBondContact O-N 3.32Å; N789-R791 WeakPolarHBondContact OD1-CB 3.13Å; N789-R791 PolarHBondContact OD1-N 2.85Å; N789-R791 VanDerWaalsContact OD1-N 3.15Å; N789-D792 HydrophobicContact CB-CB 4.27Å; N789-D792 PolarHBondContact ND2-OD2 3.47Å; N789-D792 PolarHBondContact O-N 3.3Å; N789-V793 PolarHBondContact O-N 2.88Å; N789-E794 HydrophobicContact CB-CG 4.34Å; N789-E794 WeakPolarHBondContact CB-OE2 3.4Å; N789-E794 PolarHBondContact N-OE2 3.43Å; N789-E794 PolarHBondContact O-N 2.97Å; N789-E794 VanDerWaalsContact O-N 3.16Å
790V95.9Very high95.8Very high13 Ų1323.4 Ų23.48%0.07912%0.118CC..G310 helixtrans-62.1-24.5179.4-62.30000113.9C788 D792 V793 F821 Y826 L855 P857C788-V790 PolarHBondContact O-N 2.8Å; V790-D792 VanDerWaalsContact C-N 3.32Å; V790-V793 PolarHBondContact O-N 3.07Å; V790-F821 HydrophobicContact CB-CE2 4.32Å; V790-F821 HydrophobicContact CG1-CE2 4.45Å; V790-Y826 HydrophobicContact CB-CE2 4.17Å; V790-Y826 HydrophobicContact CG1-CD1 4.25Å; V790-Y826 HydrophobicContact CG1-CE1 3.98Å; V790-Y826 HydrophobicContact CG1-CE2 4.27Å; V790-Y826 HydrophobicContact CG1-CG 4.5Å; V790-L855 HydrophobicContact CG1-CB 3.94Å; V790-L855 HydrophobicContact CG1-CD1 4.34Å; V790-P857 HydrophobicContact CG2-CG 3.72Å
791R94.6Very high95.8Very high107 Ų10722.9 Ų22.940%0.40412%0.115SC..G310 helixtrans-70.2-31.4175-68.1-175.1172.984.5-1112.1N789 V793 D859 M860N789-R791 PolarHBondContact O-N 3.32Å; N789-R791 WeakPolarHBondContact OD1-CB 3.13Å; N789-R791 PolarHBondContact OD1-N 2.85Å; N789-R791 VanDerWaalsContact OD1-N 3.15Å; R791-V793 VanDerWaalsContact C-N 3.26Å; R791-D859 IonicContact CZ-OD2 3.5Å; R791-D859 IonicContact NH2-OD1 3.41Å; R791-D859 PolarHBondContact NH2-OD1 3.26Å; R791-D859 IonicContact NH2-OD2 2.78Å; R791-D859 PolarHBondContact NH2-OD2 3.05Å; R791-M860 HydrophobicContact CG-CE 4.22Å; R791-M860 HydrophobicContact CG-SD 3.73Å
792D94.6Very high95.5Very high56 Ų5622.3 Ų22.330%0.29911%0.111SC..G310 helixtrans-87.82174.2-75.9-31.6000113.1N789 V790 E794N789-D792 HydrophobicContact CB-CB 4.27Å; N789-D792 PolarHBondContact ND2-OD2 3.47Å; N789-D792 PolarHBondContact O-N 3.3Å; V790-D792 VanDerWaalsContact C-N 3.32Å; D792-E794 HydrophobicContact CB-CG 4.17Å; D792-E794 PolarHBondContact O-N 3.32Å
793V96.2Very high95.2Very high0 Ų027.9 Ų27.90%014%0.135CC..THydrogen-bonded Turntrans56.941-175.8-158.90000111.3N789 V790 R791 I795 R812 V813 R815 K818 Q822 V825 Y826N789-V793 PolarHBondContact O-N 2.88Å; V790-V793 PolarHBondContact O-N 3.07Å; R791-V793 VanDerWaalsContact C-N 3.26Å; V793-I795 PolarHBondContact O-N 3.39Å; V793-R812 WeakPolarHBondContact O-CA 3.26Å; V793-V813 WeakPolarHBondContact CB-O 3.33Å; V793-V813 HydrophobicContact CG1-CB 3.92Å; V793-V813 PolarHBondContact O-N 3.39Å; V793-R815 HydrophobicContact CB-CG 4.48Å; V793-R815 HydrophobicContact CG1-CG 4.02Å; V793-R815 HydrophobicContact CG2-CB 4.04Å; V793-R815 HydrophobicContact CG2-CG 4.07Å; V793-K818 HydrophobicContact CG2-CG 4.35Å; V793-Q822 HydrophobicContact CG1-CG 4.09Å; V793-Q822 HydrophobicContact CG2-CG 3.81Å; V793-V825 HydrophobicContact CG1-CG1 4.38Å; V793-Y826 WeakPolarHBondContact CA-OH 3.41Å; V793-Y826 HydrophobicContact CG1-CE2 4.24Å
794E97.4Very high95Very high10 Ų1030.5 Ų30.55%0.04715%0.151CC..EExtended strand (participates in β ladder)trans-70.8122.3171-71.7179.4176.200110.2C788 N789 D792 A810 F811 R812 Y826C788-E794 HydrophobicContact CB-CB 3.87Å; C788-E794 VanDerWaalsContact CB-O 3.25Å; C788-E794 WeakPolarHBondContact CB-O 3.36Å; N789-E794 HydrophobicContact CB-CG 4.34Å; N789-E794 WeakPolarHBondContact CB-OE2 3.4Å; N789-E794 PolarHBondContact N-OE2 3.43Å; N789-E794 PolarHBondContact O-N 2.97Å; N789-E794 VanDerWaalsContact O-N 3.16Å; D792-E794 HydrophobicContact CB-CG 4.17Å; D792-E794 PolarHBondContact O-N 3.32Å; E794-A810 HydrophobicContact CG-CB 4.31Å; E794-A810 WeakPolarHBondContact OE1-CB 3.37Å; E794-F811 CarbonylContact C-O 3.57Å; E794-F811 WeakPolarHBondContact CA-O 3.37Å; E794-R812 HydrophobicContact CB-CG 4.44Å; E794-R812 HydrophobicContact CG-CG 3.53Å; E794-R812 IonicContact OE1-CZ 3.72Å; E794-R812 IonicContact OE1-NE 3.3Å; E794-R812 PolarHBondContact OE1-NE 3.25Å; E794-R812 IonicContact OE1-NH2 3.81Å; E794-R812 PolarHBondContact OE1-NH2 3.19Å; E794-Y826 PolarHBondContact N-OH 2.86Å; E794-Y826 VanDerWaalsContact N-OH 3.09Å; E794-Y826 WeakPolarHBondContact O-CE1 3.16Å; E794-Y826 PolarHBondContact O-OH 3.23Å
795I97Very high95.1Very high3 Ų331.1 Ų31.12%0.01516%0.155CC..EExtended strand (participates in β ladder)trans-101.5-20.2177.860.6160.1000112.6F471 I474 T740 V742 K785 V793 F811 V813 V825F471-I795 HydrophobicContact CD1-CD1 3.83Å; F471-I795 HydrophobicContact CE1-CD1 4.22Å; F471-I795 HydrophobicContact CE1-CG2 4.43Å; I474-I795 HydrophobicContact CD1-CD1 3.46Å; I474-I795 VanDerWaalsContact CD1-CD1 3.46Å; I474-I795 HydrophobicContact CD1-CG1 4Å; I474-I795 HydrophobicContact CG1-CD1 4.13Å; I474-I795 HydrophobicContact CG1-CG1 4.46Å; T740-I795 HydrophobicContact CG2-CB 4.26Å; T740-I795 HydrophobicContact CG2-CG2 4.28Å; V742-I795 HydrophobicContact CG2-CD1 4.29Å; K785-I795 WeakPolarHBondContact CD-O 3.22Å; K785-I795 WeakPolarHBondContact CE-O 3.34Å; K785-I795 PolarHBondContact NZ-O 3.1Å; V793-I795 PolarHBondContact O-N 3.39Å; I795-F811 PolarHBondContact N-O 3.32Å; I795-V813 HydrophobicContact CB-CG2 4.47Å; I795-V813 HydrophobicContact CD1-CG2 3.87Å; I795-V813 HydrophobicContact CG1-CG2 4.04Å; I795-V813 HydrophobicContact CG2-CG2 3.62Å; I795-V825 HydrophobicContact CG2-CG1 3.55Å
796A97.7Very high95.2Very high5 Ų530.4 Ų30.44%0.04115%0.152CC..EExtended strand (participates in β ladder)trans-151.9147.5171.100000109.7F735 I744 F782 F811F735-A796 HydrophobicContact CE1-CB 4.16Å; I744-A796 HydrophobicContact CD1-CB 3.92Å; F782-A796 HydrophobicContact CD1-CB 4Å; F782-A796 HydrophobicContact CE1-CB 3.94Å; A796-F811 HydrophobicContact CB-CB 4.21Å; A796-F811 HydrophobicContact CB-CD2 4.18Å; A796-F811 PolarHBondContact N-O 3.17Å; A796-F811 PolarHBondContact O-N 3.39Å
797V97.4Very high95.4Very high9 Ų929.8 Ų29.86%0.05515%0.146CC..EExtended strand (participates in β ladder)trans-126.5120.5169.1-175.80000107.8L783 V809L783-V797 WeakPolarHBondContact CB-O 3.35Å; L783-V797 HydrophobicContact CD1-CB 4.3Å; L783-V797 HydrophobicContact CD1-CG1 3.92Å; L783-V797 PolarHBondContact N-O 3.28Å; V797-V809 WeakPolarHBondContact CA-O 3.19Å
798G97.1Very high95.5Very high0 Ų027 Ų270%013%0.134CC..EExtended strand (participates in β ladder)trans-107.9156.4175.600000111.4A781 P808 V809A781-G798 CarbonylContact O-C 3.55Å; A781-G798 WeakPolarHBondContact O-CA 3.41Å; G798-P808 CarbonylContact O-C 3.59Å; G798-P808 WeakPolarHBondContact O-CA 3.3Å; G798-V809 PolarHBondContact N-O 3.18Å; G798-V809 PolarHBondContact O-N 2.73Å
799L97.6Very high95.6Very high8 Ų826.5 Ų26.54%0.04213%0.131CC..EExtended strand (participates in β ladder)trans-100.9130.5159.1-62.8-170.5000107.3F502 V504 V509 L780 A781 I806 P808F502-L799 HydrophobicContact CE2-CB 4.24Å; F502-L799 VanDerWaalsContact CZ-O 3.23Å; F502-L799 WeakPolarHBondContact CZ-O 3.33Å; V504-L799 HydrophobicContact CB-CD1 4.28Å; V504-L799 HydrophobicContact CG2-CD1 3.5Å; V504-L799 HydrophobicContact CG2-CG 4.24Å; V509-L799 HydrophobicContact CG2-CD1 3.38Å; L780-L799 WeakPolarHBondContact CA-O 3.32Å; A781-L799 PolarHBondContact N-O 2.91Å; A781-L799 PolarHBondContact O-N 2.6Å; L799-I806 HydrophobicContact CB-CG2 3.82Å; L799-I806 HydrophobicContact CD1-CG2 3.96Å; L799-I806 HydrophobicContact CD2-CG2 4.4Å; L799-I806 HydrophobicContact CG-CG2 4.29Å; L799-P808 HydrophobicContact CD2-CB 3.81Å; L799-P808 HydrophobicContact CD2-CG 3.73Å
800M96.4Very high95.7Very high1 Ų123.7 Ų23.71%0.00512%0.116CC..EExtended strand (participates in β ladder)trans-105.2121.3178-175173.263.300108.7V478 F771 H777 L780 T802 I806 E807 V809V478-M800 HydrophobicContact CG2-CE 4.19Å; F771-M800 HydrophobicContact CE1-SD 4.33Å; H777-M800 HydrophobicContact CB-CG 3.51Å; H777-M800 HydrophobicContact CB-SD 3.86Å; L780-M800 HydrophobicContact CD1-CB 3.77Å; L780-M800 HydrophobicContact CD1-CG 4.37Å; M800-T802 HydrophobicContact CE-CG2 4.48Å; M800-I806 CarbonylContact O-C 3.52Å; M800-I806 WeakPolarHBondContact O-CA 3.35Å; M800-E807 WeakPolarHBondContact CB-O 3.47Å; M800-E807 HydrophobicContact CE-CB 4.26Å; M800-E807 VanDerWaalsContact CE-OE2 3.3Å; M800-E807 WeakPolarHBondContact CE-OE2 3.32Å; M800-E807 PolarHBondContact N-O 3.05Å; M800-E807 PolarHBondContact O-N 2.9Å; M800-V809 HydrophobicContact CB-CG2 3.82Å; M800-V809 HydrophobicContact CE-CG2 4.27Å; M800-V809 HydrophobicContact SD-CG2 4.41Å
801L95.7Very high95.8Very high7 Ų723 Ų234%0.03711%0.112CC..EExtended strand (participates in β ladder)trans-91.8118.1177.2178.766.2000109.4I488 L491 F502 V511 H777 K778 G779 I806I488-L801 HydrophobicContact CD1-CD1 4.45Å; L491-L801 HydrophobicContact CD1-CD1 3.95Å; L491-L801 HydrophobicContact CD1-CG 4.42Å; F502-L801 HydrophobicContact CB-CD2 3.87Å; F502-L801 HydrophobicContact CD1-CB 3.81Å; F502-L801 HydrophobicContact CD1-CD2 3.84Å; F502-L801 HydrophobicContact CD1-CG 4.49Å; F502-L801 HydrophobicContact CD2-CB 4.32Å; F502-L801 HydrophobicContact CD2-CD2 4.5Å; F502-L801 HydrophobicContact CE1-CB 3.68Å; F502-L801 HydrophobicContact CE2-CB 4.17Å; F502-L801 HydrophobicContact CG-CB 4.13Å; F502-L801 HydrophobicContact CG-CD2 3.81Å; F502-L801 HydrophobicContact CZ-CB 3.85Å; V511-L801 HydrophobicContact CG1-CD1 4.3Å; V511-L801 HydrophobicContact CG1-CD2 3.9Å; H777-L801 CarbonylContact C-O 3.55Å; H777-L801 WeakPolarHBondContact CA-O 3.34Å; H777-L801 WeakPolarHBondContact CB-O 3.14Å; K778-L801 HydrophobicContact CB-CB 4.43Å; K778-L801 HydrophobicContact CB-CD2 4.15Å; K778-L801 HydrophobicContact CB-CG 4.21Å; K778-L801 PolarHBondContact N-O 2.85Å; G779-L801 PolarHBondContact O-N 2.84Å; G779-L801 VanDerWaalsContact O-N 3.09Å; L801-I806 HydrophobicContact CD1-CG1 3.67Å
802T91.8Very high95.9Very high4 Ų421.7 Ų21.73%0.02511%0.107CC..  trans-96.2-163.5173.579.10000110.6L491 M800 T804 T805 E807L491-T802 WeakPolarHBondContact CD1-O 3.35Å; M800-T802 HydrophobicContact CE-CG2 4.48Å; T802-T804 VanDerWaalsContact C-N 3.26Å; T802-T804 PolarHBondContact O-N 2.85Å; T802-T804 PolarHBondContact OG1-N 2.83Å; T802-T805 WeakPolarHBondContact CB-OG1 3.31Å; T802-T805 VanDerWaalsContact CG2-OG1 3.28Å; T802-T805 WeakPolarHBondContact CG2-OG1 2.98Å; T802-T805 PolarHBondContact N-O 3.05Å; T802-T805 PolarHBondContact OG1-N 3.27Å; T802-T805 PolarHBondContact OG1-O 2.97Å; T802-T805 PolarHBondContact OG1-OG1 2.8Å; T802-E807 HydrophobicContact CG2-CG 4.38Å
803K89.1Confident95.9Very high146 Ų14619.1 Ų19.164%0.6359%0.093SC*.SBendtrans-64-28.5173.4-172.6-179175.9-177.10113.4L491L491-K803 WeakPolarHBondContact CD1-O 3.31Å
804T91.1Very high95.5Very high64 Ų6421.8 Ų21.839%0.39311%0.11SC..SBendtrans-146.10.3-172.459.10000114.3N487 I488 T802N487-T804 PolarHBondContact N-O 2.96Å; N487-T804 VanDerWaalsContact N-O 3.14Å; I488-T804 PolarHBondContact N-O 3.18Å; T802-T804 VanDerWaalsContact C-N 3.26Å; T802-T804 PolarHBondContact O-N 2.85Å; T802-T804 PolarHBondContact OG1-N 2.83Å
805T94.8Very high95.1Very high18 Ų1824.4 Ų24.411%0.1112%0.12CC..  trans-134.1153-175.3640000111.7I485 T486 T802 E807I485-T805 CarbonylContact O-C 3.58Å; I485-T805 WeakPolarHBondContact O-CA 3.29Å; T486-T805 HydrophobicContact CG2-CG2 3.82Å; T802-T805 WeakPolarHBondContact CB-OG1 3.31Å; T802-T805 VanDerWaalsContact CG2-OG1 3.28Å; T802-T805 WeakPolarHBondContact CG2-OG1 2.98Å; T802-T805 PolarHBondContact N-O 3.05Å; T802-T805 PolarHBondContact OG1-N 3.27Å; T802-T805 PolarHBondContact OG1-O 2.97Å; T802-T805 PolarHBondContact OG1-OG1 2.8Å; T805-E807 WeakPolarHBondContact OG1-CG 3.4Å; T805-E807 PolarHBondContact OG1-OE1 3.48Å
806I96.9Very high94.4Very high2 Ų231 Ų311%0.0116%0.16CC..EExtended strand (participates in β ladder)trans-111.7119160.7-62.6154.6000106.7H484 I485 I488 V509 V511 F523 L799 M800 L801H484-I806 WeakPolarHBondContact CA-O 2.97Å; I485-I806 HydrophobicContact CB-CB 4.22Å; I485-I806 HydrophobicContact CB-CD1 4.36Å; I485-I806 HydrophobicContact CD1-CD1 4.17Å; I485-I806 HydrophobicContact CG2-CD1 4.43Å; I485-I806 PolarHBondContact N-O 3.5Å; I485-I806 PolarHBondContact O-N 3.13Å; I488-I806 HydrophobicContact CD1-CB 4.41Å; I488-I806 HydrophobicContact CD1-CD1 3.53Å; I488-I806 HydrophobicContact CD1-CG1 3.55Å; V509-I806 HydrophobicContact CB-CD1 4.2Å; V509-I806 HydrophobicContact CG1-CD1 3.86Å; V511-I806 HydrophobicContact CG2-CD1 4.06Å; F523-I806 HydrophobicContact CD2-CD1 3.86Å; F523-I806 HydrophobicContact CE2-CD1 4.29Å; L799-I806 HydrophobicContact CB-CG2 3.82Å; L799-I806 HydrophobicContact CD1-CG2 3.96Å; L799-I806 HydrophobicContact CD2-CG2 4.4Å; L799-I806 HydrophobicContact CG-CG2 4.29Å; M800-I806 CarbonylContact O-C 3.52Å; M800-I806 WeakPolarHBondContact O-CA 3.35Å; L801-I806 HydrophobicContact CD1-CG1 3.67Å
807E96.3Very high93.8Very high30 Ų3033.2 Ų33.214%0.1417%0.168CC..EExtended strand (participates in β ladder)trans-118.4115.9-171.6-61.4178.7-173.400109.5V478 M800 T802 T805V478-E807 HydrophobicContact CG1-CB 4.04Å; M800-E807 WeakPolarHBondContact CB-O 3.47Å; M800-E807 HydrophobicContact CE-CB 4.26Å; M800-E807 VanDerWaalsContact CE-OE2 3.3Å; M800-E807 WeakPolarHBondContact CE-OE2 3.32Å; M800-E807 PolarHBondContact N-O 3.05Å; M800-E807 PolarHBondContact O-N 2.9Å; T802-E807 HydrophobicContact CG2-CG 4.38Å; T805-E807 WeakPolarHBondContact OG1-CG 3.4Å; T805-E807 PolarHBondContact OG1-OE1 3.48Å
808P96.8Very high93.4Very high14 Ų1436.8 Ų36.89%0.09118%0.183CC..EExtended strand (participates in β ladder)trans-66137.5173.6-20.333.1000111.3M479 K483 G798 L799M479-P808 HydrophobicContact CB-CB 4.08Å; M479-P808 WeakPolarHBondContact CB-O 3.5Å; M479-P808 HydrophobicContact CG-CB 3.96Å; M479-P808 PolarHBondContact N-O 2.61Å; M479-P808 HydrophobicContact SD-CB 3.52Å; M479-P808 VanDerWaalsContact SD-CB 3.52Å; K483-P808 HydrophobicContact CB-CG 4.03Å; G798-P808 CarbonylContact O-C 3.59Å; G798-P808 WeakPolarHBondContact O-CA 3.3Å; L799-P808 HydrophobicContact CD2-CB 3.81Å; L799-P808 HydrophobicContact CD2-CG 3.73Å
809V97.6Very high93Very high0 Ų042.4 Ų42.40%021%0.209CC..EExtended strand (participates in β ladder)trans-126.1121.4179.5-174.10000108.7A477 V478 F771 L780 V797 G798 M800 F811A477-V809 WeakPolarHBondContact O-CA 3.47Å; V478-V809 HydrophobicContact CG2-CG2 4.31Å; F771-V809 HydrophobicContact CD1-CG1 4.39Å; F771-V809 HydrophobicContact CE1-CG1 3.92Å; F771-V809 HydrophobicContact CE1-CG2 4.46Å; F771-V809 HydrophobicContact CE2-CG1 4.3Å; F771-V809 HydrophobicContact CZ-CG1 3.87Å; F771-V809 HydrophobicContact CZ-CG2 4.44Å; L780-V809 HydrophobicContact CD1-CG2 4.35Å; V797-V809 WeakPolarHBondContact CA-O 3.19Å; G798-V809 PolarHBondContact N-O 3.18Å; G798-V809 PolarHBondContact O-N 2.73Å; M800-V809 HydrophobicContact CB-CG2 3.82Å; M800-V809 HydrophobicContact CE-CG2 4.27Å; M800-V809 HydrophobicContact SD-CG2 4.41Å; V809-F811 HydrophobicContact CB-CE2 4.24Å; V809-F811 HydrophobicContact CG1-CD2 4.43Å; V809-F811 HydrophobicContact CG1-CE2 3.81Å; V809-F811 HydrophobicContact CG1-CZ 3.88Å
810A97.4Very high92.8Very high0 Ų043.7 Ų43.70%022%0.215CC..EExtended strand (participates in β ladder)trans-97.4131.4176.300000110.3G476 A477 M479 E794G476-A810 CarbonylContact C-O 3.45Å; G476-A810 WeakPolarHBondContact CA-O 3.32Å; A477-A810 PolarHBondContact N-O 3.12Å; A477-A810 PolarHBondContact O-N 3.04Å; M479-A810 HydrophobicContact CG-CB 4.46Å; E794-A810 HydrophobicContact CG-CB 4.31Å; E794-A810 WeakPolarHBondContact OE1-CB 3.37Å
811F98Very high92.8Very high0 Ų043.9 Ų43.90%022%0.216CC..EExtended strand (participates in β ladder)trans-107.1116174.4-64.5-91.4000109.5I474 Q475 I744 V753 I755 F771 L780 F782 E794 I795 A796 V809I474-F811 HydrophobicContact CD1-CB 3.98Å; I474-F811 HydrophobicContact CD1-CD1 4.33Å; I474-F811 HydrophobicContact CG1-CB 4.28Å; Q475-F811 CarbonylContact O-C 3.28Å; Q475-F811 WeakPolarHBondContact O-CA 3.4Å; I744-F811 HydrophobicContact CD1-CD1 4.15Å; I744-F811 HydrophobicContact CD1-CD2 4.08Å; I744-F811 HydrophobicContact CD1-CE1 4.38Å; I744-F811 HydrophobicContact CD1-CE2 4.32Å; I744-F811 HydrophobicContact CD1-CG 3.99Å; I744-F811 HydrophobicContact CD1-CZ 4.47Å; I744-F811 HydrophobicContact CG2-CE1 4.36Å; I744-F811 HydrophobicContact CG2-CZ 4.22Å; V753-F811 HydrophobicContact CG1-CE1 4.5Å; V753-F811 HydrophobicContact CG1-CZ 4.45Å; I755-F811 HydrophobicContact CD1-CD1 3.87Å; I755-F811 HydrophobicContact CD1-CE1 3.84Å; F771-F811 HydrophobicContact CB-CE1 4Å; F771-F811 HydrophobicContact CD1-CE1 4.39Å; F771-F811 HydrophobicContact CD1-CZ 4.37Å; F771-F811 HydrophobicContact CG-CE1 4.3Å; L780-F811 HydrophobicContact CD2-CE2 4.09Å; L780-F811 HydrophobicContact CD2-CZ 3.85Å; F782-F811 HydrophobicContact CE1-CD2 4.01Å; F782-F811 AromaticContact CE1-CE2 3.72Å; F782-F811 HydrophobicContact CE1-CE2 3.72Å; F782-F811 HydrophobicContact CZ-CE2 4.04Å; E794-F811 CarbonylContact C-O 3.57Å; E794-F811 WeakPolarHBondContact CA-O 3.37Å; I795-F811 PolarHBondContact N-O 3.32Å; A796-F811 HydrophobicContact CB-CB 4.21Å; A796-F811 HydrophobicContact CB-CD2 4.18Å; A796-F811 PolarHBondContact N-O 3.17Å; A796-F811 PolarHBondContact O-N 3.39Å; V809-F811 HydrophobicContact CB-CE2 4.24Å; V809-F811 HydrophobicContact CG1-CD2 4.43Å; V809-F811 HydrophobicContact CG1-CE2 3.81Å; V809-F811 HydrophobicContact CG1-CZ 3.88Å
812R96.1Very high92.8Very high78 Ų7843.8 Ų43.829%0.29422%0.215SC..EExtended strand (participates in β ladder)trans-119.9146.5-169.8-68.4171.8-175161.9-2.2112.4I474 Q475 V793 E794I474-R812 CarbonylContact C-O 3.59Å; I474-R812 WeakPolarHBondContact CA-O 3.41Å; Q475-R812 PolarHBondContact N-O 2.95Å; Q475-R812 PolarHBondContact O-N 2.69Å; V793-R812 WeakPolarHBondContact O-CA 3.26Å; E794-R812 HydrophobicContact CB-CG 4.44Å; E794-R812 HydrophobicContact CG-CG 3.53Å; E794-R812 IonicContact OE1-CZ 3.72Å; E794-R812 IonicContact OE1-NE 3.3Å; E794-R812 PolarHBondContact OE1-NE 3.25Å; E794-R812 IonicContact OE1-NH2 3.81Å; E794-R812 PolarHBondContact OE1-NH2 3.19Å
813V95.1Very high92.9Very high3 Ų346.3 Ų46.32%0.01823%0.228CC..  trans-102.2118.4171.7-176.70000109.1F471 V793 I795 R815F471-V813 HydrophobicContact CD1-CG2 3.65Å; F471-V813 HydrophobicContact CE1-CG2 4.2Å; V793-V813 WeakPolarHBondContact CB-O 3.33Å; V793-V813 HydrophobicContact CG1-CB 3.92Å; V793-V813 PolarHBondContact O-N 3.39Å; I795-V813 HydrophobicContact CB-CG2 4.47Å; I795-V813 HydrophobicContact CD1-CG2 3.87Å; I795-V813 HydrophobicContact CG1-CG2 4.04Å; I795-V813 HydrophobicContact CG2-CG2 3.62Å; V813-R815 PolarHBondContact O-N 3.35Å
814P88.9Confident93Very high55 Ų5542.5 Ų42.536%0.35722%0.215SC..  trans-59.7125.3177.3-24.934.8000112.2H473 Q475H473-P814 HydrophobicContact CB-CG 4.33Å; H473-P814 WeakPolarHBondContact O-CD 3.26Å; H473-P814 WeakPolarHBondContact O-CG 3.46Å; Q475-P814 HydrophobicContact CG-CG 4.26Å
815R88.2Confident93.1Very high66 Ų6639.5 Ų39.525%0.24920%0.197CC..  trans-139.7148177.6-70-65.7-163.7-117.99.2110.3V793 V813 K818 Q822 D824V793-R815 HydrophobicContact CB-CG 4.48Å; V793-R815 HydrophobicContact CG1-CG 4.02Å; V793-R815 HydrophobicContact CG2-CB 4.04Å; V793-R815 HydrophobicContact CG2-CG 4.07Å; V813-R815 PolarHBondContact O-N 3.35Å; R815-K818 HydrophobicContact CB-CG 4.43Å; R815-K818 WeakPolarHBondContact O-CE 3.42Å; R815-K818 WeakPolarHBondContact O-CG 3.14Å; R815-Q822 HydrophobicContact CG-CG 4.24Å; R815-D824 IonicContact CZ-OD2 3.46Å; R815-D824 IonicContact NE-OD2 3.46Å; R815-D824 IonicContact NH2-OD2 2.64Å; R815-D824 PolarHBondContact NH2-OD2 3.1Å
816V82.6Confident93.1Very high140 Ų14038.9 Ų38.985%0.84819%0.192SC*.SBendtrans-86.3-45.1-178.9-179.30000111.2K818V816-K818 PolarHBondContact O-N 3.38Å
817K85.4Confident93Very high52 Ų5241.6 Ų41.623%0.22621%0.21CC..  trans-90.755-174.5-70.3-167.3179.7-171.80113E819 F820 Q822 V863 E869K817-E819 VanDerWaalsContact CA-OE2 3.27Å; K817-E819 WeakPolarHBondContact CA-OE2 3.32Å; K817-E819 PolarHBondContact O-N 3.31Å; K817-F820 HydrophobicContact CB-CD2 3.94Å; K817-F820 HydrophobicContact CD-CD2 4.31Å; K817-F820 HydrophobicContact CD-CE2 4.44Å; K817-F820 PolarHBondContact O-N 2.82Å; K817-F820 VanDerWaalsContact O-N 3.09Å; K817-Q822 PolarHBondContact O-NE2 2.92Å; K817-V863 HydrophobicContact CB-CG2 4.39Å; K817-E869 WeakPolarHBondContact CE-OE1 3.36Å; K817-E869 IonicContact NZ-OE1 2.6Å; K817-E869 PolarHBondContact NZ-OE1 3.03Å
818K88Confident93Very high84 Ų8444.3 Ų44.337%0.36523%0.225SC..THydrogen-bonded Turntrans-68.4-17.2-173.9-64.9-170.4179.1-170.40114V793 R815 V816 F820 M860V793-K818 HydrophobicContact CG2-CG 4.35Å; R815-K818 HydrophobicContact CB-CG 4.43Å; R815-K818 WeakPolarHBondContact O-CE 3.42Å; R815-K818 WeakPolarHBondContact O-CG 3.14Å; V816-K818 PolarHBondContact O-N 3.38Å; K818-F820 PolarHBondContact O-N 3.37Å; K818-M860 WeakPolarHBondContact O-CE 3.26Å
819E89.8Confident92.8Very high118 Ų11844 Ų4455%0.55122%0.223SC*.THydrogen-bonded Turntrans-65.2-21.417169.4-76-178.700112.6K817 M860K817-E819 VanDerWaalsContact CA-OE2 3.27Å; K817-E819 WeakPolarHBondContact CA-OE2 3.32Å; K817-E819 PolarHBondContact O-N 3.31Å; E819-M860 WeakPolarHBondContact O-CE 3.44Å
820F93.7Very high92.6Very high36 Ų3645.3 Ų45.316%0.15823%0.234CC..SBendtrans-98.3146.7173.3-63.2-87.4000111.6K817 K818 Q822 M860 T861 V863 A866K817-F820 HydrophobicContact CB-CD2 3.94Å; K817-F820 HydrophobicContact CD-CD2 4.31Å; K817-F820 HydrophobicContact CD-CE2 4.44Å; K817-F820 PolarHBondContact O-N 2.82Å; K817-F820 VanDerWaalsContact O-N 3.09Å; K818-F820 PolarHBondContact O-N 3.37Å; F820-Q822 PolarHBondContact O-N 2.79Å; F820-Q822 PolarHBondContact O-NE2 2.8Å; F820-M860 VanDerWaalsContact C-CE 3.41Å; F820-T861 CarbonylContact C-O 3.53Å; F820-T861 WeakPolarHBondContact CA-O 3.34Å; F820-T861 HydrophobicContact CD1-CG2 4.43Å; F820-V863 HydrophobicContact CB-CB 3.83Å; F820-V863 HydrophobicContact CB-CG2 4.12Å; F820-A866 HydrophobicContact CD1-CB 3.66Å; F820-A866 HydrophobicContact CD2-CB 4.06Å; F820-A866 HydrophobicContact CE1-CB 3.5Å; F820-A866 HydrophobicContact CE2-CB 3.9Å; F820-A866 HydrophobicContact CG-CB 3.94Å; F820-A866 HydrophobicContact CZ-CB 3.62Å
821F96.3Very high92.4Very high4 Ų445.7 Ų45.72%0.01824%0.236CC..BIsolated β-bridgetrans-71.7122.9173.8175.5-104.4000109.5V790 D823 Y826 L855 K856 M860 T861 P862 V863V790-F821 HydrophobicContact CB-CE2 4.32Å; V790-F821 HydrophobicContact CG1-CE2 4.45Å; F821-D823 VanDerWaalsContact C-N 3.27Å; F821-D823 HydrophobicContact CD1-CB 3.91Å; F821-D823 HydrophobicContact CE1-CB 3.96Å; F821-D823 PolarHBondContact O-N 2.88Å; F821-Y826 HydrophobicContact CE2-CD2 4.01Å; F821-Y826 HydrophobicContact CE2-CG 4.22Å; F821-Y826 VanDerWaalsContact CZ-CB 3.49Å; F821-Y826 HydrophobicContact CZ-CD2 4.26Å; F821-Y826 HydrophobicContact CZ-CG 4.19Å; F821-L855 HydrophobicContact CE2-CB 4.34Å; F821-L855 HydrophobicContact CZ-CB 4.45Å; F821-K856 HydrophobicContact CB-CD 4.27Å; F821-K856 HydrophobicContact CB-CG 3.88Å; F821-K856 HydrophobicContact CD1-CB 3.75Å; F821-K856 HydrophobicContact CD1-CD 3.86Å; F821-K856 HydrophobicContact CD1-CG 3.68Å; F821-K856 HydrophobicContact CD2-CB 4.02Å; F821-K856 HydrophobicContact CD2-CG 4.07Å; F821-K856 HydrophobicContact CE1-CB 3.73Å; F821-K856 HydrophobicContact CE1-CD 4.49Å; F821-K856 HydrophobicContact CE1-CG 4.2Å; F821-K856 VanDerWaalsContact CE2-CA 3.43Å; F821-K856 HydrophobicContact CE2-CB 3.99Å; F821-K856 HydrophobicContact CG-CB 3.89Å; F821-K856 HydrophobicContact CG-CD 4.16Å; F821-K856 HydrophobicContact CG-CG 3.6Å; F821-K856 HydrophobicContact CZ-CB 3.83Å; F821-M860 HydrophobicContact CB-CB 3.99Å; F821-M860 HydrophobicContact CB-CE 4.29Å; F821-T861 PolarHBondContact N-O 3.33Å; F821-P862 CarbonylContact O-C 3.55Å; F821-P862 WeakPolarHBondContact O-CA 3.4Å; F821-V863 PolarHBondContact O-N 3.33Å
822Q95.7Very high92Very high6 Ų649.9 Ų49.93%0.02825%0.252CS..  trans-77.473.2-176-53.7-61.4-66.500110.9V793 R815 K817 F820 D824 V825 Y826V793-Q822 HydrophobicContact CG1-CG 4.09Å; V793-Q822 HydrophobicContact CG2-CG 3.81Å; R815-Q822 HydrophobicContact CG-CG 4.24Å; K817-Q822 PolarHBondContact O-NE2 2.92Å; F820-Q822 PolarHBondContact O-N 2.79Å; F820-Q822 PolarHBondContact O-NE2 2.8Å; Q822-D824 PolarHBondContact O-N 2.99Å; Q822-V825 HydrophobicContact CB-CB 3.98Å; Q822-V825 HydrophobicContact CB-CG2 4.04Å; Q822-V825 WeakPolarHBondContact O-CA 3.48Å; Q822-V825 WeakPolarHBondContact O-CB 3.41Å; Q822-V825 PolarHBondContact O-N 2.97Å; Q822-Y826 HydrophobicContact CB-CD2 4.09Å; Q822-Y826 HydrophobicContact CB-CE2 4.15Å; Q822-Y826 VanDerWaalsContact O-CD2 3.29Å; Q822-Y826 WeakPolarHBondContact O-CD2 3.26Å; Q822-Y826 PolarHBondContact O-N 2.86Å
823D93.4Very high91.7Very high57 Ų5749.1 Ų49.131%0.30525%0.249SC..THydrogen-bonded Turntrans-66.7-11.2-179.262.3-43.7000113.8F821 P862 V863 S864F821-D823 VanDerWaalsContact C-N 3.27Å; F821-D823 HydrophobicContact CD1-CB 3.91Å; F821-D823 HydrophobicContact CE1-CB 3.96Å; F821-D823 PolarHBondContact O-N 2.88Å; D823-P862 HydrophobicContact CB-CB 4.19Å; D823-V863 WeakPolarHBondContact OD1-CG1 3.43Å; D823-V863 PolarHBondContact OD1-N 2.83Å; D823-V863 VanDerWaalsContact OD1-N 3.13Å; D823-S864 PolarHBondContact OD1-N 2.99Å; D823-S864 VanDerWaalsContact OD1-N 3.08Å; D823-S864 WeakPolarHBondContact OD2-CB 3.28Å; D823-S864 PolarHBondContact OD2-OG 3.5Å
824D91.4Very high91.7Very high66 Ų6652.7 Ų52.735%0.35327%0.266SS..THydrogen-bonded Turntrans-77.6-21166.970.3-52.6000113.5K470 R815 Q822K470-D824 PolarHBondContact NZ-O 2.88Å; R815-D824 IonicContact CZ-OD2 3.46Å; R815-D824 IonicContact NE-OD2 3.46Å; R815-D824 IonicContact NH2-OD2 2.64Å; R815-D824 PolarHBondContact NH2-OD2 3.1Å; Q822-D824 PolarHBondContact O-N 2.99Å
825V93.8Very high92Very high1 Ų152.9 Ų52.91%0.00627%0.267CS..THydrogen-bonded Turntrans-101.3-36.1179.8174.90000111.5F471 V793 I795 Q822 P827F471-V825 HydrophobicContact CE1-CG1 4.27Å; V793-V825 HydrophobicContact CG1-CG1 4.38Å; I795-V825 HydrophobicContact CG2-CG1 3.55Å; Q822-V825 HydrophobicContact CB-CB 3.98Å; Q822-V825 HydrophobicContact CB-CG2 4.04Å; Q822-V825 WeakPolarHBondContact O-CA 3.48Å; Q822-V825 WeakPolarHBondContact O-CB 3.41Å; Q822-V825 PolarHBondContact O-N 2.97Å; V825-P827 VanDerWaalsContact O-CD 3.23Å; V825-P827 WeakPolarHBondContact O-CD 3.47Å
826Y94.8Very high92.4Very high5 Ų551.5 Ų51.52%0.0227%0.27CS..  trans-112.490.7-174-60.3-73.5000111.3V790 V793 E794 F821 Q822 L855V790-Y826 HydrophobicContact CB-CE2 4.17Å; V790-Y826 HydrophobicContact CG1-CD1 4.25Å; V790-Y826 HydrophobicContact CG1-CE1 3.98Å; V790-Y826 HydrophobicContact CG1-CE2 4.27Å; V790-Y826 HydrophobicContact CG1-CG 4.5Å; V793-Y826 WeakPolarHBondContact CA-OH 3.41Å; V793-Y826 HydrophobicContact CG1-CE2 4.24Å; E794-Y826 PolarHBondContact N-OH 2.86Å; E794-Y826 VanDerWaalsContact N-OH 3.09Å; E794-Y826 WeakPolarHBondContact O-CE1 3.16Å; E794-Y826 PolarHBondContact O-OH 3.23Å; F821-Y826 HydrophobicContact CE2-CD2 4.01Å; F821-Y826 HydrophobicContact CE2-CG 4.22Å; F821-Y826 VanDerWaalsContact CZ-CB 3.49Å; F821-Y826 HydrophobicContact CZ-CD2 4.26Å; F821-Y826 HydrophobicContact CZ-CG 4.19Å; Q822-Y826 HydrophobicContact CB-CD2 4.09Å; Q822-Y826 HydrophobicContact CB-CE2 4.15Å; Q822-Y826 VanDerWaalsContact O-CD2 3.29Å; Q822-Y826 WeakPolarHBondContact O-CD2 3.26Å; Q822-Y826 PolarHBondContact O-N 2.86Å; Y826-L855 HydrophobicContact CD1-CD1 4.16Å
827P94.5Very high93.1Very high58 Ų5846.1 Ų46.138%0.37724%0.236SC..PPolyproline II helixtrans-67.2173.6164.332.5-35.8000110.7D739 V825 T829D739-P827 HydrophobicContact CB-CG 3.87Å; D739-P827 WeakPolarHBondContact O-CG 3.39Å; V825-P827 VanDerWaalsContact O-CD 3.23Å; V825-P827 WeakPolarHBondContact O-CD 3.47Å; P827-T829 PolarHBondContact O-N 3.22Å; P827-T829 VanDerWaalsContact O-N 3.17Å
828D94.9Very high93.7Very high87 Ų8746.9 Ų46.947%0.46525%0.246SC..PPolyproline II helixtrans-61.4120.1169.7-70.2-20.3000110K852 L853 S854D828-K852 HydrophobicContact CB-CB 3.87Å; D828-K852 HydrophobicContact CB-CD 4.2Å; D828-L853 CarbonylContact C-O 3.59Å; D828-L853 WeakPolarHBondContact CA-O 3.4Å; D828-S854 WeakPolarHBondContact OD1-CA 3.45Å; D828-S854 WeakPolarHBondContact OD1-CB 3.3Å
829T94.4Very high94.1Very high7 Ų742.9 Ų42.94%0.04323%0.228CC..EExtended strand (participates in β ladder)trans-89.3147.2-173-164.70000111.4D739 P827 K852 L853 L855D739-T829 WeakPolarHBondContact OD2-CB 3.49Å; D739-T829 PolarHBondContact OD2-OG1 3.13Å; P827-T829 PolarHBondContact O-N 3.22Å; P827-T829 VanDerWaalsContact O-N 3.17Å; T829-K852 CarbonylContact O-C 3.54Å; T829-K852 VanDerWaalsContact O-CA 3.27Å; T829-K852 WeakPolarHBondContact O-CA 3.46Å; T829-L853 HydrophobicContact CG2-CD1 3.75Å; T829-L853 HydrophobicContact CG2-CG 4.08Å; T829-L853 PolarHBondContact N-O 2.87Å; T829-L853 PolarHBondContact O-N 3.28Å; T829-L855 HydrophobicContact CG2-CD1 4.09Å; T829-L855 HydrophobicContact CG2-CD2 3.8Å; T829-L855 HydrophobicContact CG2-CG 3.77Å
830A92.9Very high94.4Very high28 Ų2840 Ų4023%0.23122%0.224CC..EExtended strand (participates in β ladder)trans-74.3134.3179.500000112.5W832 H850A830-W832 VanDerWaalsContact C-N 3.29Å; A830-W832 PolarHBondContact O-N 3.35Å; A830-H850 HydrophobicContact CB-CB 4.03Å
831V92.1Very high94.5Very high8 Ų839.5 Ų39.55%0.04823%0.227CC..  trans-81.673.7173.1-1770000109.3W833 E834 H850 K851 L853V831-W833 VanDerWaalsContact C-N 3.26Å; V831-W833 HydrophobicContact CB-CH2 4.13Å; V831-W833 HydrophobicContact CB-CZ2 4.16Å; V831-W833 HydrophobicContact CB-CZ3 4.39Å; V831-W833 HydrophobicContact CG1-CD2 3.88Å; V831-W833 HydrophobicContact CG1-CE3 4.32Å; V831-W833 HydrophobicContact CG1-CG 4.47Å; V831-W833 HydrophobicContact CG1-CH2 3.95Å; V831-W833 HydrophobicContact CG1-CZ2 3.49Å; V831-W833 VanDerWaalsContact CG1-CZ2 3.49Å; V831-W833 HydrophobicContact CG1-CZ3 4.34Å; V831-W833 HydrophobicContact CG2-CH2 4.05Å; V831-W833 HydrophobicContact CG2-CZ2 4.15Å; V831-W833 PolarHBondContact O-N 3.03Å; V831-E834 HydrophobicContact CG1-CB 3.91Å; V831-E834 HydrophobicContact CG1-CG 3.74Å; V831-E834 PolarHBondContact O-N 2.82Å; V831-H850 PolarHBondContact O-ND1 3.12Å; V831-H850 VanDerWaalsContact O-ND1 3.1Å; V831-K851 HydrophobicContact CB-CB 4.33Å; V831-K851 WeakPolarHBondContact CB-O 3.3Å; V831-K851 HydrophobicContact CG2-CB 4.26Å; V831-K851 WeakPolarHBondContact CG2-O 3.26Å; V831-K851 PolarHBondContact N-O 3.24Å; V831-L853 HydrophobicContact CG2-CB 4.26Å; V831-L853 HydrophobicContact CG2-CD2 3.54Å; V831-L853 HydrophobicContact CG2-CG 3.89Å
832W89.4Confident94.6Very high89 Ų8939.4 Ų39.434%0.33723%0.226SC..THydrogen-bonded Turntrans-73.8-14.1-172.462-99.3000114.9P552 F553 P784 A830 E834P552-W832 HydrophobicContact CB-CE3 3.91Å; P552-W832 HydrophobicContact CB-CZ3 3.91Å; F553-W832 VanDerWaalsContact CE1-O 3.27Å; F553-W832 WeakPolarHBondContact CE1-O 3.34Å; P784-W832 HydrophobicContact CB-CZ2 3.41Å; P784-W832 VanDerWaalsContact CB-CZ2 3.41Å; P784-W832 HydrophobicContact CG-CH2 4.16Å; P784-W832 HydrophobicContact CG-CZ2 3.43Å; P784-W832 VanDerWaalsContact CG-CZ2 3.43Å; A830-W832 VanDerWaalsContact C-N 3.29Å; A830-W832 PolarHBondContact O-N 3.35Å; W832-E834 VanDerWaalsContact C-N 3.33Å
833W91.5Very high94.6Very high61 Ų6141.6 Ų41.623%0.23124%0.238CC..THydrogen-bonded Turntrans-85.6-5.2177.960.490.5000113.6R506 P552 T786 V831 L853R506-W833 VanDerWaalsContact CZ-CD2 3.5Å; R506-W833 VanDerWaalsContact NH1-CG 3.31Å; R506-W833 VanDerWaalsContact NH2-CD2 3.26Å; P552-W833 VanDerWaalsContact O-CA 3.31Å; P552-W833 WeakPolarHBondContact O-CA 3.4Å; T786-W833 HydrophobicContact CG2-CH2 3.4Å; T786-W833 VanDerWaalsContact CG2-CH2 3.4Å; T786-W833 HydrophobicContact CG2-CZ2 4.28Å; T786-W833 HydrophobicContact CG2-CZ3 3.86Å; V831-W833 VanDerWaalsContact C-N 3.26Å; V831-W833 HydrophobicContact CB-CH2 4.13Å; V831-W833 HydrophobicContact CB-CZ2 4.16Å; V831-W833 HydrophobicContact CB-CZ3 4.39Å; V831-W833 HydrophobicContact CG1-CD2 3.88Å; V831-W833 HydrophobicContact CG1-CE3 4.32Å; V831-W833 HydrophobicContact CG1-CG 4.47Å; V831-W833 HydrophobicContact CG1-CH2 3.95Å; V831-W833 HydrophobicContact CG1-CZ2 3.49Å; V831-W833 VanDerWaalsContact CG1-CZ2 3.49Å; V831-W833 HydrophobicContact CG1-CZ3 4.34Å; V831-W833 HydrophobicContact CG2-CH2 4.05Å; V831-W833 HydrophobicContact CG2-CZ2 4.15Å; V831-W833 PolarHBondContact O-N 3.03Å; W833-L853 HydrophobicContact CH2-CD2 3.99Å; W833-L853 HydrophobicContact CZ2-CD2 4.08Å
834E94Very high94.7Very high78 Ų7843.3 Ų43.336%0.36425%0.254SS..SBendtrans-103.5127.7169.8-72.9-178-16100109.4V831 W832 H850 K851V831-E834 HydrophobicContact CG1-CB 3.91Å; V831-E834 HydrophobicContact CG1-CG 3.74Å; V831-E834 PolarHBondContact O-N 2.82Å; W832-E834 VanDerWaalsContact C-N 3.33Å; E834-H850 PolarHBondContact O-ND1 3.13Å; E834-K851 IonicContact OE2-NZ 2.82Å; E834-K851 PolarHBondContact OE2-NZ 2.76Å
835P95.9Very high94.8Very high60 Ų6042 Ų4239%0.3926%0.257SS..  trans-69.8135.9175.329.1-32.5000109.9F553F553-P835 HydrophobicContact CB-CG 4.47Å; F553-P835 HydrophobicContact CD1-CB 3.86Å; F553-P835 HydrophobicContact CD1-CG 4.28Å; F553-P835 VanDerWaalsContact CD1-N 3.33Å; F553-P835 HydrophobicContact CD2-CB 4.19Å; F553-P835 VanDerWaalsContact CE1-CA 3.49Å; F553-P835 HydrophobicContact CE1-CB 3.95Å; F553-P835 HydrophobicContact CE2-CB 4.27Å; F553-P835 HydrophobicContact CG-CB 3.96Å; F553-P835 HydrophobicContact CG-CG 4.28Å; F553-P835 HydrophobicContact CZ-CB 4.13Å
836A96.8Very high95Very high37 Ų3744.4 Ų44.431%0.30627%0.273SS..SBendtrans-82.6-24.3172.100000111.8L603L603-A836 HydrophobicContact CB-CB 4.37Å; L603-A836 HydrophobicContact CD2-CB 3.69Å; L603-A836 PolarHBondContact O-N 2.61Å
837L97.3Very high95Very high26 Ų2648.6 Ų48.614%0.13630%0.296CS..EExtended strand (participates in β ladder)trans-140.5156.8-176-62.8173000111.3L603 A604 S605 A841 W842L603-L837 PolarHBondContact O-N 3.42Å; A604-L837 CarbonylContact C-O 3.58Å; A604-L837 VanDerWaalsContact CA-O 3.28Å; A604-L837 WeakPolarHBondContact CA-O 3.08Å; A604-L837 HydrophobicContact CB-CB 4.13Å; S605-L837 PolarHBondContact N-O 2.85Å; S605-L837 PolarHBondContact OG-O 3.36Å; L837-A841 HydrophobicContact CD2-CB 4.34Å; L837-W842 HydrophobicContact CB-CB 4.36Å; L837-W842 HydrophobicContact CD1-CB 3.94Å; L837-W842 HydrophobicContact CD1-CG 4.35Å
838T97.1Very high94.9Very high69 Ų6946.7 Ų46.742%0.42329%0.287SS..EExtended strand (participates in β ladder)trans-82.7163.1161.564.30000110.5A840 A841 W842T838-A840 VanDerWaalsContact C-N 3.33Å; T838-A840 PolarHBondContact O-N 3.07Å; T838-A841 PolarHBondContact O-N 2.92Å; T838-A841 WeakPolarHBondContact OG1-CB 3.43Å; T838-A841 PolarHBondContact OG1-N 2.87Å; T838-W842 PolarHBondContact O-N 2.9Å
839A96.3Very high94.9Very high0 Ų050.9 Ų50.90%030%0.304CS..Hα-helixtrans-55.8-47.9174.600000111.4S605 V607 A841 W842 L843S605-A839 WeakPolarHBondContact O-CB 3.33Å; S605-A839 PolarHBondContact O-N 2.81Å; V607-A839 HydrophobicContact CG2-CB 3.65Å; A839-A841 PolarHBondContact O-N 2.8Å; A839-W842 PolarHBondContact O-N 3.21Å; A839-L843 VanDerWaalsContact O-CB 3.31Å; A839-L843 WeakPolarHBondContact O-CB 2.98Å; A839-L843 VanDerWaalsContact O-CG 3.22Å; A839-L843 WeakPolarHBondContact O-CG 3.22Å; A839-L843 PolarHBondContact O-N 3.03Å
840A96.1Very high94.8Very high57 Ų5752.3 Ų52.347%0.47131%0.31SS..Hα-helixtrans-61.1-41.4179.200000113T838 S844T838-A840 VanDerWaalsContact C-N 3.33Å; T838-A840 PolarHBondContact O-N 3.07Å; A840-S844 WeakPolarHBondContact O-CB 3.33Å; A840-S844 PolarHBondContact O-N 2.98Å; A840-S844 PolarHBondContact O-OG 3.25Å
841A96.9Very high94.8Very high25 Ų2557.8 Ų57.821%0.20733%0.328CS..Hα-helixtrans-65.3-4417800000111.6L837 T838 A839 S844 S846L837-A841 HydrophobicContact CD2-CB 4.34Å; T838-A841 PolarHBondContact O-N 2.92Å; T838-A841 WeakPolarHBondContact OG1-CB 3.43Å; T838-A841 PolarHBondContact OG1-N 2.87Å; A839-A841 PolarHBondContact O-N 2.8Å; A841-S844 WeakPolarHBondContact CA-OG 3.42Å; A841-S844 PolarHBondContact O-N 3.36Å; A841-S844 PolarHBondContact O-OG 2.9Å; A841-S846 WeakPolarHBondContact O-CB 3.46Å; A841-S846 PolarHBondContact O-N 3.39Å; A841-S846 PolarHBondContact O-OG 2.94Å
842W97.2Very high95Very high3 Ų364.6 Ų64.61%0.01136%0.357CS..Hα-helixtrans-68.2-43.2179179.283.5000112.3H601 A604 V607 L619 W643 G647 P664 R665 L837 T838 A839 S844 G845H601-W842 AromaticContact CD2-CE2 3.9Å; H601-W842 AromaticContact CD2-CZ2 3.84Å; H601-W842 AromaticContact CE1-CD1 3.77Å; H601-W842 AromaticContact CE1-CE2 3.93Å; H601-W842 AromaticContact CE1-NE1 3.5Å; H601-W842 AromaticContact NE2-CD1 3.85Å; H601-W842 AromaticContact NE2-CD2 3.99Å; H601-W842 AromaticContact NE2-CE2 3.26Å; H601-W842 VanDerWaalsContact NE2-CE2 3.26Å; H601-W842 AromaticContact NE2-CZ2 3.52Å; H601-W842 AromaticContact NE2-NE1 3.13Å; H601-W842 PolarHBondContact NE2-NE1 3.21Å; H601-W842 VanDerWaalsContact NE2-NE1 3.13Å; A604-W842 HydrophobicContact CB-CB 3.75Å; A604-W842 HydrophobicContact CB-CG 4Å; V607-W842 HydrophobicContact CG1-CE3 4.25Å; V607-W842 HydrophobicContact CG1-CH2 4.48Å; V607-W842 HydrophobicContact CG1-CZ3 3.89Å; V607-W842 HydrophobicContact CG2-CE3 4.1Å; V607-W842 HydrophobicContact CG2-CZ3 4.49Å; L619-W842 HydrophobicContact CD1-CH2 4.21Å; L619-W842 HydrophobicContact CD1-CZ3 4.16Å; L619-W842 HydrophobicContact CD2-CH2 4.13Å; L619-W842 HydrophobicContact CD2-CZ3 3.91Å; W643-W842 AromaticContact CH2-CH2 3.7Å; W643-W842 HydrophobicContact CH2-CH2 3.7Å; W643-W842 AromaticContact CH2-CZ2 3.86Å; W643-W842 HydrophobicContact CH2-CZ2 3.86Å; W643-W842 HydrophobicContact CZ3-CH2 4.2Å; W643-W842 AromaticContact CZ3-CZ2 3.9Å; W643-W842 HydrophobicContact CZ3-CZ2 3.9Å; G647-W842 WeakPolarHBondContact O-CZ2 3.34Å; G647-W842 PolarHBondContact O-NE1 2.98Å; P664-W842 HydrophobicContact CG-CH2 3.98Å; P664-W842 HydrophobicContact CG-CZ2 4.25Å; R665-W842 WeakPolarHBondContact CD-O 3.3Å; R665-W842 HydrophobicContact CG-CH2 3.91Å; R665-W842 HydrophobicContact CG-CZ2 3.9Å; R665-W842 HydrophobicContact CG-CZ3 4.26Å; R665-W842 PolarHBondContact NH1-O 3.1Å; L837-W842 HydrophobicContact CB-CB 4.36Å; L837-W842 HydrophobicContact CD1-CB 3.94Å; L837-W842 HydrophobicContact CD1-CG 4.35Å; T838-W842 PolarHBondContact O-N 2.9Å; A839-W842 PolarHBondContact O-N 3.21Å; W842-S844 VanDerWaalsContact C-N 3.28Å; W842-S844 PolarHBondContact O-N 3.23Å; W842-G845 PolarHBondContact O-N 3.36Å
843L95.8Very high95.2Very high52 Ų5263.2 Ų63.227%0.27236%0.356SS..Hα-helixtrans-63-31.9177.5-73.7172.4000112.9L619 N621 V628 A839 G845L619-L843 HydrophobicContact CD2-CD2 4.11Å; N621-L843 HydrophobicContact CB-CD1 4.37Å; V628-L843 HydrophobicContact CB-CD2 4.45Å; V628-L843 HydrophobicContact CG1-CD1 4.19Å; V628-L843 HydrophobicContact CG1-CD2 3.77Å; V628-L843 HydrophobicContact CG2-CD1 4.15Å; A839-L843 VanDerWaalsContact O-CB 3.31Å; A839-L843 WeakPolarHBondContact O-CB 2.98Å; A839-L843 VanDerWaalsContact O-CG 3.22Å; A839-L843 WeakPolarHBondContact O-CG 3.22Å; A839-L843 PolarHBondContact O-N 3.03Å; L843-G845 PolarHBondContact O-N 3.06Å
844S95Very high95.4Very high93 Ų9363.1 Ų63.165%0.6537%0.365SS*.THydrogen-bonded Turntrans-78.52.817354.40000114A840 A841 W842A840-S844 WeakPolarHBondContact O-CB 3.33Å; A840-S844 PolarHBondContact O-N 2.98Å; A840-S844 PolarHBondContact O-OG 3.25Å; A841-S844 WeakPolarHBondContact CA-OG 3.42Å; A841-S844 PolarHBondContact O-N 3.36Å; A841-S844 PolarHBondContact O-OG 2.9Å; W842-S844 VanDerWaalsContact C-N 3.28Å; W842-S844 PolarHBondContact O-N 3.23Å
845G94.9Very high95.5Very high39 Ų3960.5 Ų60.540%0.40235%0.353SS..THydrogen-bonded Turntrans101.13.5173.300000115.3R665 W842 L843R665-G845 PolarHBondContact NH1-O 2.94Å; W842-G845 PolarHBondContact O-N 3.36Å; L843-G845 PolarHBondContact O-N 3.06Å
846S96.6Very high95.5Very high51 Ų5161.8 Ų61.836%0.35735%0.353SS..  trans-65.7148.8176.6-52.50000111.3R665 A841R665-S846 PolarHBondContact NH1-O 2.89Å; A841-S846 WeakPolarHBondContact O-CB 3.46Å; A841-S846 PolarHBondContact O-N 3.39Å; A841-S846 PolarHBondContact O-OG 2.94Å
847N95.4Very high95.5Very high93 Ų9361 Ų6150%0.49735%0.345SS..  trans-118.5148.9174-60.1-56.3000109.2K648 R665K648-N847 WeakPolarHBondContact CE-OD1 3.07Å; R665-N847 PolarHBondContact NH1-OD1 2.88Å; R665-N847 PolarHBondContact NH2-OD1 3.43Å
848G92.3Very high95.3Very high17 Ų1770.4 Ų70.418%0.17538%0.384CS..  trans-137.6168.5-178.600000110.8
849Q94.1Very high95.1Very high176 Ų17672.7 Ų72.782%0.82239%0.394SS*.  trans-138146.3171.7-67.6-177.6-1.700107.7
850H92.9Very high95Very high37 Ų3773.4 Ų73.417%0.17140%0.397CS..  trans-62.9145.4171-69.3-64000110.1P602 L603 A830 V831 E834P602-H850 PolarHBondContact O-CE1 3.12Å; P602-H850 PolarHBondContact O-NE2 3.31Å; L603-H850 VanDerWaalsContact CD2-CD2 3.45Å; L603-H850 WeakPolarHBondContact CD2-CD2 3.24Å; L603-H850 VanDerWaalsContact CD2-NE2 3.34Å; L603-H850 WeakPolarHBondContact CD2-NE2 3.43Å; A830-H850 HydrophobicContact CB-CB 4.03Å; V831-H850 PolarHBondContact O-ND1 3.12Å; V831-H850 VanDerWaalsContact O-ND1 3.1Å; E834-H850 PolarHBondContact O-ND1 3.13Å
851K93.9Very high94.9Very high142 Ų14273.9 Ų73.962%0.61740%0.395SS*.  trans-59.3147.1160.3-63176.5-166.8152.80108.1V831 E834V831-K851 HydrophobicContact CB-CB 4.33Å; V831-K851 WeakPolarHBondContact CB-O 3.3Å; V831-K851 HydrophobicContact CG2-CB 4.26Å; V831-K851 WeakPolarHBondContact CG2-O 3.26Å; V831-K851 PolarHBondContact N-O 3.24Å; E834-K851 IonicContact OE2-NZ 2.82Å; E834-K851 PolarHBondContact OE2-NZ 2.76Å
852K94.6Very high94.9Very high152 Ų15273.1 Ų73.166%0.66139%0.388SS*.EExtended strand (participates in β ladder)trans-106.7147.2170.4-61.7-168.6170.7-163.10109.8D828 T829D828-K852 HydrophobicContact CB-CB 3.87Å; D828-K852 HydrophobicContact CB-CD 4.2Å; T829-K852 CarbonylContact O-C 3.54Å; T829-K852 VanDerWaalsContact O-CA 3.27Å; T829-K852 WeakPolarHBondContact O-CA 3.46Å
853L95.1Very high94.7Very high59 Ų5974.8 Ų74.831%0.30940%0.398SS..EExtended strand (participates in β ladder)trans-132.1149.8172.368.280.7000110.6D828 T829 V831 W833 L855D828-L853 CarbonylContact C-O 3.59Å; D828-L853 WeakPolarHBondContact CA-O 3.4Å; T829-L853 HydrophobicContact CG2-CD1 3.75Å; T829-L853 HydrophobicContact CG2-CG 4.08Å; T829-L853 PolarHBondContact N-O 2.87Å; T829-L853 PolarHBondContact O-N 3.28Å; V831-L853 HydrophobicContact CG2-CB 4.26Å; V831-L853 HydrophobicContact CG2-CD2 3.54Å; V831-L853 HydrophobicContact CG2-CG 3.89Å; W833-L853 HydrophobicContact CH2-CD2 3.99Å; W833-L853 HydrophobicContact CZ2-CD2 4.08Å; L853-L855 HydrophobicContact CD1-CD2 3.73Å; L853-L855 HydrophobicContact CD1-CG 4.4Å
854S95.7Very high94.5Very high59 Ų5976.3 Ų76.341%0.41341%0.413SS..  trans-80.6134.6171.4-173.20000109.9D828 K856D828-S854 WeakPolarHBondContact OD1-CA 3.45Å; D828-S854 WeakPolarHBondContact OD1-CB 3.3Å; S854-K856 PolarHBondContact O-N 2.85Å; S854-K856 WeakPolarHBondContact OG-CB 3.31Å; S854-K856 PolarHBondContact OG-N 2.87Å
855L95.8Very high94.3Very high24 Ų2478 Ų7813%0.12641%0.411CS..  trans-82.12.6171.8-64.5177.2000113K785 T786 V790 F821 Y826 T829 L853 P857K785-L855 HydrophobicContact CB-CD1 4.48Å; K785-L855 HydrophobicContact CG-CD1 3.64Å; T786-L855 HydrophobicContact CG2-CD2 4.05Å; V790-L855 HydrophobicContact CG1-CB 3.94Å; V790-L855 HydrophobicContact CG1-CD1 4.34Å; F821-L855 HydrophobicContact CE2-CB 4.34Å; F821-L855 HydrophobicContact CZ-CB 4.45Å; Y826-L855 HydrophobicContact CD1-CD1 4.16Å; T829-L855 HydrophobicContact CG2-CD1 4.09Å; T829-L855 HydrophobicContact CG2-CD2 3.8Å; T829-L855 HydrophobicContact CG2-CG 3.77Å; L853-L855 HydrophobicContact CD1-CD2 3.73Å; L853-L855 HydrophobicContact CD1-CG 4.4Å; L855-P857 VanDerWaalsContact O-CD 3.24Å; L855-P857 WeakPolarHBondContact O-CD 3.27Å
856K96.1Very high93.9Very high87 Ų8776.9 Ų76.938%0.37840%0.397SS..  trans-65.5119.3-178.6-172.7174.275.5173.10111.3F821 S854 P862F821-K856 HydrophobicContact CB-CD 4.27Å; F821-K856 HydrophobicContact CB-CG 3.88Å; F821-K856 HydrophobicContact CD1-CB 3.75Å; F821-K856 HydrophobicContact CD1-CD 3.86Å; F821-K856 HydrophobicContact CD1-CG 3.68Å; F821-K856 HydrophobicContact CD2-CB 4.02Å; F821-K856 HydrophobicContact CD2-CG 4.07Å; F821-K856 HydrophobicContact CE1-CB 3.73Å; F821-K856 HydrophobicContact CE1-CD 4.49Å; F821-K856 HydrophobicContact CE1-CG 4.2Å; F821-K856 VanDerWaalsContact CE2-CA 3.43Å; F821-K856 HydrophobicContact CE2-CB 3.99Å; F821-K856 HydrophobicContact CG-CB 3.89Å; F821-K856 HydrophobicContact CG-CD 4.16Å; F821-K856 HydrophobicContact CG-CG 3.6Å; F821-K856 HydrophobicContact CZ-CB 3.83Å; S854-K856 PolarHBondContact O-N 2.85Å; S854-K856 WeakPolarHBondContact OG-CB 3.31Å; S854-K856 PolarHBondContact OG-N 2.87Å; K856-P862 HydrophobicContact CD-CG 3.88Å
857P95.5Very high93.2Very high21 Ų2179.1 Ų79.114%0.13641%0.41CS..  trans-62144.8170.9-24.138.1000110.8V790 L855 D859 M860V790-P857 HydrophobicContact CG2-CG 3.72Å; L855-P857 VanDerWaalsContact O-CD 3.24Å; L855-P857 WeakPolarHBondContact O-CD 3.27Å; P857-D859 VanDerWaalsContact CB-OD1 3.29Å; P857-D859 WeakPolarHBondContact CB-OD1 3.06Å; P857-D859 PolarHBondContact O-N 3.09Å; P857-D859 VanDerWaalsContact O-N 3.14Å; P857-M860 HydrophobicContact CB-CB 4.37Å; P857-M860 HydrophobicContact CB-CG 3.99Å; P857-M860 HydrophobicContact CB-SD 4.03Å; P857-M860 HydrophobicContact CG-CG 4.15Å; P857-M860 HydrophobicContact CG-SD 3.52Å; P857-M860 VanDerWaalsContact CG-SD 3.52Å; P857-M860 PolarHBondContact O-N 2.63Å
858K93.1Very high92.2Very high222 Ų22284.3 Ų84.397%0.96543%0.429SS*.THydrogen-bonded Turntrans-59.7-28.7-175-67.2-176.5179.6179.50113.4
859D93.7Very high90.7Very high118 Ų11889.9 Ų89.963%0.63145%0.45SS*.THydrogen-bonded Turntrans-88.1-2.5-179.159.5-56.7000113.8R791 P857R791-D859 IonicContact CZ-OD2 3.5Å; R791-D859 IonicContact NH2-OD1 3.41Å; R791-D859 PolarHBondContact NH2-OD1 3.26Å; R791-D859 IonicContact NH2-OD2 2.78Å; R791-D859 PolarHBondContact NH2-OD2 3.05Å; P857-D859 VanDerWaalsContact CB-OD1 3.29Å; P857-D859 WeakPolarHBondContact CB-OD1 3.06Å; P857-D859 PolarHBondContact O-N 3.09Å; P857-D859 VanDerWaalsContact O-N 3.14Å
860M94.2Very high88.8Confident14 Ų1485.3 Ų85.37%0.06944%0.442CS..  trans-105.1137-177.8-68.3-175.882.200112.7R791 K818 E819 F820 F821 P857R791-M860 HydrophobicContact CG-CE 4.22Å; R791-M860 HydrophobicContact CG-SD 3.73Å; K818-M860 WeakPolarHBondContact O-CE 3.26Å; E819-M860 WeakPolarHBondContact O-CE 3.44Å; F820-M860 VanDerWaalsContact C-CE 3.41Å; F821-M860 HydrophobicContact CB-CB 3.99Å; F821-M860 HydrophobicContact CB-CE 4.29Å; P857-M860 HydrophobicContact CB-CB 4.37Å; P857-M860 HydrophobicContact CB-CG 3.99Å; P857-M860 HydrophobicContact CB-SD 4.03Å; P857-M860 HydrophobicContact CG-CG 4.15Å; P857-M860 HydrophobicContact CG-SD 3.52Å; P857-M860 VanDerWaalsContact CG-SD 3.52Å; P857-M860 PolarHBondContact O-N 2.63Å
861T94.4Very high86.4Confident68 Ų6889.3 Ų89.342%0.41747%0.472SS..  trans-89.6138.5171.1-55.10000109.5F820 F821 E865F820-T861 CarbonylContact C-O 3.53Å; F820-T861 WeakPolarHBondContact CA-O 3.34Å; F820-T861 HydrophobicContact CD1-CG2 4.43Å; F821-T861 PolarHBondContact N-O 3.33Å; T861-E865 HydrophobicContact CG2-CB 3.87Å
862P95.8Very high83.9Confident9 Ų987.7 Ų87.76%0.05847%0.473CS..BIsolated β-bridgetrans-57.1147173.4-23.133.9000112.9F821 D823 K856 S864 E865 A866F821-P862 CarbonylContact O-C 3.55Å; F821-P862 WeakPolarHBondContact O-CA 3.4Å; D823-P862 HydrophobicContact CB-CB 4.19Å; K856-P862 HydrophobicContact CD-CG 3.88Å; P862-S864 PolarHBondContact O-N 2.9Å; P862-E865 HydrophobicContact CB-CG 4.38Å; P862-E865 HydrophobicContact CG-CG 4.46Å; P862-E865 PolarHBondContact O-N 2.99Å; P862-E865 VanDerWaalsContact O-N 3.09Å; P862-A866 PolarHBondContact O-N 2.84Å
863V92.8Very high81.3Confident37 Ų3791.5 Ų91.522%0.22448%0.484CS..G310 helixtrans-69.5-25.9178.571.60000111.6K817 F820 F821 D823 E865 A866K817-V863 HydrophobicContact CB-CG2 4.39Å; F820-V863 HydrophobicContact CB-CB 3.83Å; F820-V863 HydrophobicContact CB-CG2 4.12Å; F821-V863 PolarHBondContact O-N 3.33Å; D823-V863 WeakPolarHBondContact OD1-CG1 3.43Å; D823-V863 PolarHBondContact OD1-N 2.83Å; D823-V863 VanDerWaalsContact OD1-N 3.13Å; V863-E865 PolarHBondContact O-N 2.84Å; V863-A866 HydrophobicContact CG2-CB 4.5Å; V863-A866 VanDerWaalsContact O-CB 3.25Å; V863-A866 WeakPolarHBondContact O-CB 3.37Å; V863-A866 PolarHBondContact O-N 2.95Å
864S91.9Very high78.6Confident84 Ų8498 Ų9859%0.58751%0.51SS*.G310 helixtrans-62.5-25.617063.30000114.1D823 P862D823-S864 PolarHBondContact OD1-N 2.99Å; D823-S864 VanDerWaalsContact OD1-N 3.08Å; D823-S864 WeakPolarHBondContact OD2-CB 3.28Å; D823-S864 PolarHBondContact OD2-OG 3.5Å; P862-S864 PolarHBondContact O-N 2.9Å
865E92.4Very high76.4Confident130 Ų130104.5 Ų104.561%0.60753%0.526SS*.G310 helixtrans-96.6-3.3177.3-66.8176.6-161.900112.7T861 P862 V863T861-E865 HydrophobicContact CG2-CB 3.87Å; P862-E865 HydrophobicContact CB-CG 4.38Å; P862-E865 HydrophobicContact CG-CG 4.46Å; P862-E865 PolarHBondContact O-N 2.99Å; P862-E865 VanDerWaalsContact O-N 3.09Å; V863-E865 PolarHBondContact O-N 2.84Å
866A85.5Confident73.9Confident14 Ų14108.3 Ų108.312%0.11655%0.546CS..SBendtrans-59.4140.1178.800000110.6F820 P862 V863 K868F820-A866 HydrophobicContact CD1-CB 3.66Å; F820-A866 HydrophobicContact CD2-CB 4.06Å; F820-A866 HydrophobicContact CE1-CB 3.5Å; F820-A866 HydrophobicContact CE2-CB 3.9Å; F820-A866 HydrophobicContact CG-CB 3.94Å; F820-A866 HydrophobicContact CZ-CB 3.62Å; P862-A866 PolarHBondContact O-N 2.84Å; V863-A866 HydrophobicContact CG2-CB 4.5Å; V863-A866 VanDerWaalsContact O-CB 3.25Å; V863-A866 WeakPolarHBondContact O-CB 3.37Å; V863-A866 PolarHBondContact O-N 2.95Å; A866-K868 PolarHBondContact O-N 3.38Å; A866-K868 VanDerWaalsContact O-N 3.13Å
867P82.4Confident71.4Confident98 Ų98108 Ų10864%0.63655%0.553SS**PPolyproline II helixtrans-51.1126.5175.8-25.633.3000110E869P867-E869 PolarHBondContact O-N 3Å
868K73.4Confident69Low203 Ų203112 Ų11288%0.88358%0.581SS**PPolyproline II helixtrans-58.6117.6171.8-67.2-177.4-177.5177.40106.2A866 A870A866-K868 PolarHBondContact O-N 3.38Å; A866-K868 VanDerWaalsContact O-N 3.13Å; K868-A870 PolarHBondContact O-N 2.81Å; K868-A870 VanDerWaalsContact O-N 3.07Å
869E60.5Low67.1Low133 Ų133105.1 Ų105.162%0.62156%0.561SS**PPolyproline II helixtrans-51.4123.4172.7-86.8165.2-146.800107.3K817 P867K817-E869 WeakPolarHBondContact CE-OE1 3.36Å; K817-E869 IonicContact NZ-OE1 2.6Å; K817-E869 PolarHBondContact NZ-OE1 3.03Å; P867-E869 PolarHBondContact O-N 3Å
870A54.1Low64.8Low80 Ų80103.1 Ų103.166%0.66155%0.553SS**PPolyproline II helixtrans-50.1131.7168.300000106K868 V872K868-A870 PolarHBondContact O-N 2.81Å; K868-A870 VanDerWaalsContact O-N 3.07Å; A870-V872 PolarHBondContact O-N 3.33Å
871P44.3Very low62.8Low122 Ų122108.1 Ų108.179%0.79257%0.572SS**  trans-50.2115.8-179.620-30.9000106.5R873P871-R873 PolarHBondContact O-N 3.11Å
872V41.4Very low60.5Low107 Ų107111.8 Ų111.865%0.64859%0.588SS**  trans-49.1114.1176176.10000104.1A870 K874A870-V872 PolarHBondContact O-N 3.33Å; V872-K874 PolarHBondContact O-N 3.24Å
873R39.8Very low58.5Low232 Ų232119.5 Ų119.588%0.87562%0.624SS**  trans-47.8113.9176.6-101.4-177.9172.5178.8-1.7104.4P871 Y875P871-R873 PolarHBondContact O-N 3.11Å; R873-Y875 PolarHBondContact O-N 3.36Å
874K38.7Very low56.5Low197 Ų197127.1 Ų127.186%0.85766%0.657SS**  trans-48.7113.7174.8-73.8-178.7176.9-177.90104.8V872 L876V872-K874 PolarHBondContact O-N 3.24Å; K874-L876 PolarHBondContact O-N 2.89Å
875Y48.2Very low54.9Low194 Ų194126 Ų12676%0.76164%0.641SS**PPolyproline II helixtrans-54.3122.8171.3-83.2-88.6000105.4R873R873-Y875 PolarHBondContact O-N 3.36Å
876L43.9Very low53.9Low105 Ų105123.6 Ų123.655%0.5564%0.636SS.*PPolyproline II helixtrans-56.6140.7172.5-76.1159.3000106.7K874 V880 Y881K874-L876 PolarHBondContact O-N 2.89Å; L876-V880 HydrophobicContact CB-CB 3.95Å; L876-V880 HydrophobicContact CB-CG1 4.17Å; L876-V880 HydrophobicContact CB-CG2 3.97Å; L876-V880 HydrophobicContact CD1-CG1 4.15Å; L876-V880 HydrophobicContact CD2-CG2 4.44Å; L876-Y881 HydrophobicContact CB-CE2 4.4Å
877P42.5Very low52.8Low80 Ų80128.9 Ų128.952%0.51966%0.662SS.*PPolyproline II helixtrans-48.5147.8-179.8-24.532.1000110.6S879 V880P877-S879 PolarHBondContact O-N 2.87Å; P877-V880 WeakPolarHBondContact O-CB 3.34Å; P877-V880 PolarHBondContact O-N 3.13Å
878S45.4Very low51.9Low104 Ų104131.5 Ų131.573%0.72767%0.666SS**G310 helixtrans-53.6-20178.846.30000113.4V880 Y881S878-V880 PolarHBondContact O-N 2.74Å; S878-Y881 PolarHBondContact O-N 2.88Å; S878-Y881 VanDerWaalsContact O-N 3.16Å
879S53.5Low51.6Low78 Ų78126.7 Ų126.755%0.54565%0.647SS.*G310 helixtrans-62.9-22.8171.463.60000114.7P877 Y881P877-S879 PolarHBondContact O-N 2.87Å; S879-Y881 VanDerWaalsContact C-N 3.32Å
880V46.6Very low51.7Low77 Ų77125.5 Ų125.547%0.46764%0.639SS.*G310 helixtrans-80.9-17176.7-176.30000111.7L876 P877 S878L876-V880 HydrophobicContact CB-CB 3.95Å; L876-V880 HydrophobicContact CB-CG1 4.17Å; L876-V880 HydrophobicContact CB-CG2 3.97Å; L876-V880 HydrophobicContact CD1-CG1 4.15Å; L876-V880 HydrophobicContact CD2-CG2 4.44Å; P877-V880 WeakPolarHBondContact O-CB 3.34Å; P877-V880 PolarHBondContact O-N 3.13Å; S878-V880 PolarHBondContact O-N 2.74Å
881Y50.3Low52.1Low119 Ų119128.2 Ų128.247%0.46764%0.636SS.*G310 helixtrans-97.18.2177.4-65.2-87.1000113.2L876 S878 S879L876-Y881 HydrophobicContact CB-CE2 4.4Å; S878-Y881 PolarHBondContact O-N 2.88Å; S878-Y881 VanDerWaalsContact O-N 3.16Å; S879-Y881 VanDerWaalsContact C-N 3.32Å
882L47.7Very low53.3Low144 Ų144127.3 Ų127.375%0.75463%0.625SS**  trans-89.49.4178.1-78.2173000114.1
883E52.5Low54.5Low171 Ų171127.2 Ų127.280%0.79962%0.617SS**SBendtrans-81.5120.1159.9-71-175.9175.700107.9K885E883-K885 PolarHBondContact O-N 3.12Å
884E51.3Low55.4Low197 Ų197121.6 Ų121.692%0.92160%0.604SS**  trans-54.896.2-177.4-75.8-175.2150.800110.9T886E884-T886 PolarHBondContact O-N 2.81Å
885K59.2Low56.4Low60 Ų60116.5 Ų116.526%0.26159%0.586SS.*  trans-64.4133170.1-67.8-169.7-175-179.20109.2E883 Q889 K890 E893E883-K885 PolarHBondContact O-N 3.12Å; K885-Q889 HydrophobicContact CB-CB 4.17Å; K885-Q889 HydrophobicContact CD-CB 4.49Å; K885-K890 HydrophobicContact CB-CG 4.43Å; K885-K890 WeakPolarHBondContact O-CE 3.32Å; K885-E893 IonicContact NZ-OE1 2.69Å; K885-E893 PolarHBondContact NZ-OE1 3.13Å; K885-E893 IonicContact NZ-OE2 3.5Å; K885-E893 PolarHBondContact NZ-OE2 3.08Å
886T69.9Low57.1Low80 Ų80111 Ų11149%0.49158%0.575SS.*  trans-63.7155.7174.756.70000110.6E884 E888 Q889 K890E884-T886 PolarHBondContact O-N 2.81Å; T886-E888 PolarHBondContact O-N 3.23Å; T886-E888 VanDerWaalsContact O-N 3.15Å; T886-Q889 WeakPolarHBondContact O-CB 3.45Å; T886-Q889 PolarHBondContact O-N 2.97Å; T886-K890 PolarHBondContact O-N 2.69Å; T886-K890 VanDerWaalsContact O-N 3.16Å
887D63.2Low57.8Low126 Ų126108.7 Ų108.767%0.67457%0.572SS**Hα-helixtrans-61.9-24.8-177.1-69.7-25.5000113K890 K891D887-K890 PolarHBondContact O-N 2.84Å; D887-K890 IonicContact OD1-NZ 3.38Å; D887-K890 PolarHBondContact OD1-NZ 2.79Å; D887-K891 WeakPolarHBondContact O-CB 3.36Å; D887-K891 PolarHBondContact O-N 2.9Å
888E63.9Low58.1Low152 Ų152110 Ų11071%0.7157%0.572SS**Hα-helixtrans-66.8-40.8171-83.8167.8153.400112.7T886 K890 K891 D892T886-E888 PolarHBondContact O-N 3.23Å; T886-E888 VanDerWaalsContact O-N 3.15Å; E888-K890 VanDerWaalsContact C-N 3.35Å; E888-K890 PolarHBondContact O-N 3.31Å; E888-K891 WeakPolarHBondContact O-CB 3.43Å; E888-K891 PolarHBondContact O-N 2.98Å; E888-D892 PolarHBondContact O-N 2.7Å
889Q65.9Low58.8Low102 Ų102110 Ų11048%0.47757%0.568SS.*Hα-helixtrans-68.4-36.3176.3-71.9177.5-18.700112K885 T886 K891 E893K885-Q889 HydrophobicContact CB-CB 4.17Å; K885-Q889 HydrophobicContact CD-CB 4.49Å; T886-Q889 WeakPolarHBondContact O-CB 3.45Å; T886-Q889 PolarHBondContact O-N 2.97Å; Q889-K891 VanDerWaalsContact C-N 3.32Å; Q889-E893 PolarHBondContact O-N 3.14Å
890K64.3Low58.9Low108 Ų108110.2 Ų110.247%0.4757%0.574SS.*Hα-helixtrans-64.9-39.3172.9-67.4176.8-169.3155.50111K885 T886 D887 E888 L894K885-K890 HydrophobicContact CB-CG 4.43Å; K885-K890 WeakPolarHBondContact O-CE 3.32Å; T886-K890 PolarHBondContact O-N 2.69Å; T886-K890 VanDerWaalsContact O-N 3.16Å; D887-K890 PolarHBondContact O-N 2.84Å; D887-K890 IonicContact OD1-NZ 3.38Å; D887-K890 PolarHBondContact OD1-NZ 2.79Å; E888-K890 VanDerWaalsContact C-N 3.35Å; E888-K890 PolarHBondContact O-N 3.31Å; K890-L894 WeakPolarHBondContact O-CB 3.5Å; K890-L894 PolarHBondContact O-N 3.3Å
891K61.5Low59Low138 Ų138115.8 Ų115.860%0.659%0.592SS**Hα-helixtrans-66.5-41.9177.8-169.5179.1176.7179.70112D887 E888 Q889 L894 L895D887-K891 WeakPolarHBondContact O-CB 3.36Å; D887-K891 PolarHBondContact O-N 2.9Å; E888-K891 WeakPolarHBondContact O-CB 3.43Å; E888-K891 PolarHBondContact O-N 2.98Å; Q889-K891 VanDerWaalsContact C-N 3.32Å; K891-L894 PolarHBondContact O-N 2.84Å; K891-L895 HydrophobicContact CG-CD1 4.21Å; K891-L895 WeakPolarHBondContact O-CB 3.25Å; K891-L895 WeakPolarHBondContact O-CG 3.47Å; K891-L895 PolarHBondContact O-N 2.95Å
892D69Low58.9Low102 Ų102115.8 Ų115.855%0.54560%0.599SS.*Hα-helixtrans-69.9-35.5177.4-81.2-7.3000112.9E888 S896E888-D892 PolarHBondContact O-N 2.7Å; D892-S896 VanDerWaalsContact O-CB 3.26Å; D892-S896 WeakPolarHBondContact O-CB 3.36Å; D892-S896 PolarHBondContact O-N 3.43Å; D892-S896 PolarHBondContact O-OG 2.98Å
893E67.2Low58.6Low105 Ų105111.2 Ų111.249%0.49159%0.588SS.*Hα-helixtrans-67.5-37.7171-95-178.5163.400111.7K885 Q889 S896 A897K885-E893 IonicContact NZ-OE1 2.69Å; K885-E893 PolarHBondContact NZ-OE1 3.13Å; K885-E893 IonicContact NZ-OE2 3.5Å; K885-E893 PolarHBondContact NZ-OE2 3.08Å; Q889-E893 PolarHBondContact O-N 3.14Å; E893-S896 PolarHBondContact O-N 3.02Å; E893-A897 WeakPolarHBondContact O-CB 3.16Å; E893-A897 PolarHBondContact O-N 3.08Å
894L58.1Low58.5Low114 Ų114110.6 Ų110.660%0.59759%0.589SS**Hα-helixtrans-67.7-41.2176.2-126.3146.3000111.5K890 K891 A897 M898K890-L894 WeakPolarHBondContact O-CB 3.5Å; K890-L894 PolarHBondContact O-N 3.3Å; K891-L894 PolarHBondContact O-N 2.84Å; L894-A897 PolarHBondContact O-N 2.94Å; L894-M898 HydrophobicContact CD2-CG 4.49Å; L894-M898 HydrophobicContact CD2-SD 4.28Å; L894-M898 WeakPolarHBondContact O-CB 3.5Å; L894-M898 VanDerWaalsContact O-CG 3.31Å; L894-M898 WeakPolarHBondContact O-CG 3.5Å; L894-M898 PolarHBondContact O-N 3.32Å
895L59.3Low58.2Low90 Ų90107.7 Ų107.747%0.47158%0.578SS.*Hα-helixtrans-64-46173.4-80.9161.7000111.1K891 A897 M898 V899K891-L895 HydrophobicContact CG-CD1 4.21Å; K891-L895 WeakPolarHBondContact O-CB 3.25Å; K891-L895 WeakPolarHBondContact O-CG 3.47Å; K891-L895 PolarHBondContact O-N 2.95Å; L895-A897 VanDerWaalsContact C-N 3.34Å; L895-A897 PolarHBondContact O-N 3.29Å; L895-M898 PolarHBondContact O-N 3.31Å; L895-V899 WeakPolarHBondContact O-CB 3.25Å; L895-V899 VanDerWaalsContact O-CG2 3.25Å; L895-V899 WeakPolarHBondContact O-CG2 3.36Å; L895-V899 PolarHBondContact O-N 3.27Å
896S63.8Low57.7Low78 Ų78112 Ų11255%0.54560%0.603SS.*Hα-helixtrans-64.7-38.2177-63.40000112.2D892 E893 A900D892-S896 VanDerWaalsContact O-CB 3.26Å; D892-S896 WeakPolarHBondContact O-CB 3.36Å; D892-S896 PolarHBondContact O-N 3.43Å; D892-S896 PolarHBondContact O-OG 2.98Å; E893-S896 PolarHBondContact O-N 3.02Å; S896-A900 VanDerWaalsContact O-CB 3.24Å; S896-A900 WeakPolarHBondContact O-CB 3.38Å; S896-A900 PolarHBondContact O-N 3.43Å
897A59.1Low56.8Low58 Ų58114.2 Ų114.248%0.47961%0.612SS.*Hα-helixtrans-69.4-37.7175.200000111.7E893 L894 L895 K901E893-A897 WeakPolarHBondContact O-CB 3.16Å; E893-A897 PolarHBondContact O-N 3.08Å; L894-A897 PolarHBondContact O-N 2.94Å; L895-A897 VanDerWaalsContact C-N 3.34Å; L895-A897 PolarHBondContact O-N 3.29Å; A897-K901 VanDerWaalsContact O-CB 3.29Å; A897-K901 WeakPolarHBondContact O-CB 3.5Å; A897-K901 PolarHBondContact O-N 3.44Å
898M48.7Very low56.1Low107 Ų107112.8 Ų112.853%0.52761%0.61SS.*Hα-helixtrans-65.5-44.8173.3-77.9-17884.600111.1L894 L895 K901 L902L894-M898 HydrophobicContact CD2-CG 4.49Å; L894-M898 HydrophobicContact CD2-SD 4.28Å; L894-M898 WeakPolarHBondContact O-CB 3.5Å; L894-M898 VanDerWaalsContact O-CG 3.31Å; L894-M898 WeakPolarHBondContact O-CG 3.5Å; L894-M898 PolarHBondContact O-N 3.32Å; L895-M898 PolarHBondContact O-N 3.31Å; M898-K901 PolarHBondContact O-N 3.34Å; M898-L902 WeakPolarHBondContact O-CB 3.5Å; M898-L902 WeakPolarHBondContact O-CD1 3.43Å; M898-L902 PolarHBondContact O-N 3.21Å
899V60.6Low55.5Low105 Ų105110.8 Ų110.864%0.63660%0.604SS**Hα-helixtrans-63.2-41.5176.3171.70000111.5L895 K901 L902 G903L895-V899 WeakPolarHBondContact O-CB 3.25Å; L895-V899 VanDerWaalsContact O-CG2 3.25Å; L895-V899 WeakPolarHBondContact O-CG2 3.36Å; L895-V899 PolarHBondContact O-N 3.27Å; V899-K901 VanDerWaalsContact C-N 3.29Å; V899-K901 PolarHBondContact O-N 3.2Å; V899-L902 CarbonylContact O-C 3.51Å; V899-L902 PolarHBondContact O-N 3.09Å; V899-G903 PolarHBondContact O-N 3.5Å
900A53.9Low54.6Low82 Ų82110.5 Ų110.568%0.67861%0.611SS**Hα-helixtrans-67.9-28.1175.600000113.1S896S896-A900 VanDerWaalsContact O-CB 3.24Å; S896-A900 WeakPolarHBondContact O-CB 3.38Å; S896-A900 PolarHBondContact O-N 3.43Å
901K49.8Very low54Low194 Ų194113.4 Ų113.484%0.84363%0.626SS**Hα-helixtrans-81.5-24.2176-139.5175-174.3-178.60112.9A897 M898 V899 G903A897-K901 VanDerWaalsContact O-CB 3.29Å; A897-K901 WeakPolarHBondContact O-CB 3.5Å; A897-K901 PolarHBondContact O-N 3.44Å; M898-K901 PolarHBondContact O-N 3.34Å; V899-K901 VanDerWaalsContact C-N 3.29Å; V899-K901 PolarHBondContact O-N 3.2Å; K901-G903 VanDerWaalsContact C-N 3.32Å
902L48.1Very low53.5Low118 Ų118114.1 Ų114.162%0.61863%0.631SS**THydrogen-bonded Turntrans-91.916.1176.2-89.2150.9000112.9M898 V899 N904M898-L902 WeakPolarHBondContact O-CB 3.5Å; M898-L902 WeakPolarHBondContact O-CD1 3.43Å; M898-L902 PolarHBondContact O-N 3.21Å; V899-L902 CarbonylContact O-C 3.51Å; V899-L902 PolarHBondContact O-N 3.09Å; L902-N904 PolarHBondContact O-N 2.94Å
903G41.2Very low52.8Low49 Ų49113.6 Ų113.651%0.50564%0.636SS.*THydrogen-bonded Turntrans-38.3130.1-172.500000113.6V899 K901 M905V899-G903 PolarHBondContact O-N 3.5Å; K901-G903 VanDerWaalsContact C-N 3.32Å; G903-M905 PolarHBondContact O-N 3.23Å
904N51.1Low51.8Low157 Ų157116.4 Ų116.484%0.8465%0.647SS**THydrogen-bonded Turntrans-7.485.8-176.5-73.315.4000114.8L902 D906L902-N904 PolarHBondContact O-N 2.94Å; N904-D906 PolarHBondContact O-N 3.37Å
905M45.2Very low51.6Low136 Ų136120.3 Ų120.367%0.6766%0.662SS**  trans-83.291.6162.8-76.6-167.266.900108.3G903 D907G903-M905 PolarHBondContact O-N 3.23Å; M905-D907 HydrophobicContact CE-CB 4.45Å
906D47.7Very low51.3Low150 Ų150119.6 Ų119.680%0.80268%0.676SS**  trans-88.631.3160.5-77.2-37.2000110.8N904N904-D906 PolarHBondContact O-N 3.37Å
907D50.6Low50.8Low127 Ų127120.3 Ų120.368%0.67968%0.677SS**SBendtrans-100.1118.4171.8-88.8-25.9000109.1M905M905-D907 HydrophobicContact CE-CB 4.45Å
908P48.6Very low50.7Low97 Ų97123.5 Ų123.563%0.6369%0.686SS**PPolyproline II helixtrans-63.3141.5176.524.3-30.3000110.6
909L51.3Low51Low110 Ų110125.1 Ų125.158%0.57670%0.696SS**PPolyproline II helixtrans-65.2140.8-176.3-74.4166.3000110.3Q911 E912L909-Q911 PolarHBondContact O-N 3.25Å; L909-E912 WeakPolarHBondContact O-CB 3.44Å; L909-E912 PolarHBondContact O-N 2.89Å
910P47.7Very low50.7Low96 Ų96128.5 Ų128.562%0.62371%0.705SS**THydrogen-bonded Turntrans-60.8-4.7179.7-22.932.2000115.9S913 F914P910-S913 PolarHBondContact O-OG 3.32Å; P910-F914 VanDerWaalsContact O-CD2 3.31Å; P910-F914 WeakPolarHBondContact O-CD2 3.33Å
911Q50.8Low50.8Low168 Ų168131.7 Ų131.779%0.78571%0.706SS**THydrogen-bonded Turntrans-84.1-17.8172.4-83171-29.800112.8L909 S913L909-Q911 PolarHBondContact O-N 3.25Å; Q911-S913 VanDerWaalsContact C-N 3.25Å; Q911-S913 PolarHBondContact O-N 2.9Å
912E51.4Low51.2Low153 Ų153132 Ų13272%0.71570%0.702SS**THydrogen-bonded Turntrans-80.5-7.3174.6-61.4-174.7164.800112.4L909L909-E912 WeakPolarHBondContact O-CB 3.44Å; L909-E912 PolarHBondContact O-N 2.89Å
913S55.8Low51.2Low91 Ų91133.5 Ų133.564%0.63671%0.711SS**THydrogen-bonded Turntrans-100.78.1177.758.70000114.8P910 Q911P910-S913 PolarHBondContact O-OG 3.32Å; Q911-S913 VanDerWaalsContact C-N 3.25Å; Q911-S913 PolarHBondContact O-N 2.9Å
914F46.2Very low51.3Low165 Ų165142.6 Ų142.672%0.72475%0.748SS**SBendtrans-108.1112.5172.9-78.4-86.4000109.3P910 G916P910-F914 VanDerWaalsContact O-CD2 3.31Å; P910-F914 WeakPolarHBondContact O-CD2 3.33Å; F914-G916 PolarHBondContact O-N 3.08Å
915E53.8Low51.3Low196 Ų196141.9 Ų141.992%0.91674%0.744SS**PPolyproline II helixtrans-59.4123.5163.3-76.9177.5161.100108
916G52.8Low51.7Low74 Ų74142.2 Ų142.276%0.76375%0.748SS**PPolyproline II helixtrans-61.9146.4173.600000110.5F914F914-G916 PolarHBondContact O-N 3.08Å
917V53.2Low51.9Low94 Ų94141.8 Ų141.857%0.5775%0.745SS**PPolyproline II helixtrans-65.3134.8171.5-152.40000107.9E921V917-E921 WeakPolarHBondContact CG1-OE2 3.12Å
918D56Low52Low124 Ų124142.6 Ų142.666%0.66375%0.748SS**PPolyproline II helixtrans-59.7139.8-176.5-144.7-19.4000110.7E920 E921D918-E920 PolarHBondContact O-N 3.12Å; D918-E921 PolarHBondContact O-N 3.24Å; D918-E921 VanDerWaalsContact O-N 3.15Å
919D55.9Low52.2Low141 Ų141145.5 Ų145.575%0.75476%0.756SS**G310 helixtrans-67-8.9-172.5-76.3-32.7000112.9
920E54.8Low52.2Low176 Ų176147.9 Ų147.982%0.82277%0.768SS**G310 helixtrans-82-9.9176-66.8-171170.400114D918 W922D918-E920 PolarHBondContact O-N 3.12Å; E920-W922 VanDerWaalsContact C-N 3.31Å; E920-W922 PolarHBondContact O-N 2.63Å
921E56Low52.6Low149 Ų149151.6 Ų151.670%0.69678%0.778SS**G310 helixtrans-87.23.1-179.9-146.2177.5-164.600113.6V917 D918V917-E921 WeakPolarHBondContact CG1-OE2 3.12Å; D918-E921 PolarHBondContact O-N 3.24Å; D918-E921 VanDerWaalsContact O-N 3.15Å
922W57Low52.7Low200 Ų200150.3 Ų150.376%0.75878%0.778SS**G310 helixtrans-95.9-4.3179.7-73.997.5000115.1E920E920-W922 VanDerWaalsContact C-N 3.31Å; E920-W922 PolarHBondContact O-N 2.63Å
923D48.9Very low52.8Low150 Ų150150.1 Ų150.180%0.80278%0.783SS**  trans-125.938.7-172.3-84.6-19.3000115
924D43.3Very low52.5Low241 Ų241155.5 Ų155.5100%1.28980%0.796SS**  trans-140.40162-93.2-30.1000114.4

Retrieved 924 of 924 residues in 1446.1 ms (Link to these results)

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