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SIN3-HDAC complex-associated factor

Subunit of the Sin3 deacetylase complex (Sin3/HDAC), this subunit is important for the repression of genes encoding components of the TGF-beta signaling pathway1,2. Core component of a SIN3A complex (composed of at least SINHCAF, SIN3A, HDAC1, SAP30, RBBP4, OGT and TET1) present in embryonic stem (ES) cells. Promotes the stability of SIN3A and its presence on chromatin and is essential for maintaining the potential of ES cells to proliferate rapidly, while ensuring a short G1-phase of the cell cycle, thereby preventing premature lineage priming (By similarity).

AlphaFold DB , UniProt , Accession Q9NP50, Species HUMAN (Homo sapiens, Human), Gene SINHCAF, Length 221 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
1M63.6Low82Confident243 Ų243152.3 Ų152.3100%1.19773%0.731SS**  0105.70-79.4174-179.300108.7G3M1-G3 PolarHBondContact O-N 3.44Å; M1-G3 VanDerWaalsContact O-N 3.14Å
2F71.6Confident83.2Confident200 Ų200140.4 Ų140.488%0.87768%0.676SS**  trans-75.2100.1168.6-68.8-81000107.4F4F2-F4 PolarHBondContact O-N 3.18Å
3G74.5Confident84.1Confident69 Ų69141 Ų14171%0.71168%0.683SS**  trans-58.5114.1170.700000108.1M1 H5M1-G3 PolarHBondContact O-N 3.44Å; M1-G3 VanDerWaalsContact O-N 3.14Å; G3-H5 VanDerWaalsContact C-N 3.29Å; G3-H5 PolarHBondContact O-N 3.47Å
4F75.3Confident84.9Confident204 Ų204141.9 Ų141.990%0.89569%0.685SS**  trans-62.994.2175.6-68.1-80.6000108.5F2 K6F2-F4 PolarHBondContact O-N 3.18Å; F4-K6 PolarHBondContact O-N 2.86Å
5H83.2Confident85.7Confident162 Ų162132.6 Ų132.675%0.7564%0.641SS**  trans-66.897.1174.9-178.7-67.5000108.1G3 P7G3-H5 VanDerWaalsContact C-N 3.29Å; G3-H5 PolarHBondContact O-N 3.47Å; H5-P7 WeakPolarHBondContact O-CD 3.14Å
6K77.1Confident86.5Confident188 Ų188124.3 Ų124.382%0.81760%0.601SS**  trans-63.9115175.9-168166.3-177.5175.90108.6F4 K8F4-K6 PolarHBondContact O-N 2.86Å; K6-K8 PolarHBondContact O-N 3.4Å
7P84.7Confident87.2Confident103 Ų103117.8 Ų117.867%0.66957%0.571SS**PPolyproline II helixtrans-57.8130.1-176.8-25.635.3000111H5 M9H5-P7 WeakPolarHBondContact O-CD 3.14Å; P7-M9 PolarHBondContact O-N 3.39Å
8K89.7Confident87.8Confident139 Ų139111.2 Ų111.260%0.60454%0.539SS*.PPolyproline II helixtrans-65.9126176.5-170.6167.7-175.91690108.9K6 Y10K6-K8 PolarHBondContact O-N 3.4Å; K8-Y10 HydrophobicContact CB-CE2 4.32Å; K8-Y10 HydrophobicContact CD-CE1 4.11Å; K8-Y10 HydrophobicContact CG-CE1 4.34Å; K8-Y10 HydrophobicContact CG-CE2 4.36Å
9M90.7Very high88.3Confident113 Ų113105.4 Ų105.456%0.55751%0.511SS*.PPolyproline II helixtrans-95126.8174.5-175.6172.9-73.700109.3P7 S23P7-M9 PolarHBondContact O-N 3.39Å; M9-S23 VanDerWaalsContact SD-CB 3.53Å
10Y96.2Very high88.8Confident64 Ų64104.3 Ų104.325%0.25150%0.501SS..EExtended strand (participates in β ladder)trans-96.8146.8176.1-60.7-86000109.8K8 S23 S24 R27K8-Y10 HydrophobicContact CB-CE2 4.32Å; K8-Y10 HydrophobicContact CD-CE1 4.11Å; K8-Y10 HydrophobicContact CG-CE1 4.34Å; K8-Y10 HydrophobicContact CG-CE2 4.36Å; Y10-S23 CarbonylContact O-C 3.53Å; Y10-S23 VanDerWaalsContact O-CA 3.22Å; Y10-S23 WeakPolarHBondContact O-CA 3.44Å; Y10-S24 PolarHBondContact N-O 3.32Å; Y10-S24 PolarHBondContact O-N 3.33Å; Y10-R27 HydrophobicContact CD1-CB 4.42Å; Y10-R27 HydrophobicContact CD1-CG 3.52Å; Y10-R27 HydrophobicContact CD2-CG 4.29Å; Y10-R27 HydrophobicContact CE1-CG 3.44Å; Y10-R27 VanDerWaalsContact CE1-CG 3.44Å; Y10-R27 HydrophobicContact CE2-CG 4.23Å; Y10-R27 HydrophobicContact CG-CB 4.46Å; Y10-R27 HydrophobicContact CG-CG 3.93Å
11R95.7Very high89.1Confident190 Ų19099.5 Ų99.572%0.71748%0.479SS*.EExtended strand (participates in β ladder)trans-123.8147-178.4-62.5-177.2-178.1-82.11.1110.4K22R11-K22 VanDerWaalsContact CA-O 3.28Å; R11-K22 WeakPolarHBondContact CA-O 3.45Å
12S95.8Very high90.7Very high10 Ų1094.1 Ų94.17%0.0745%0.449CS..  trans-118.1143.4169.2165.10000107.9G15 K22 D51S12-G15 WeakPolarHBondContact OG-CA 3.39Å; S12-G15 PolarHBondContact OG-N 3.21Å; S12-K22 PolarHBondContact N-O 2.6Å; S12-D51 VanDerWaalsContact CB-OD2 3.23Å; S12-D51 WeakPolarHBondContact CB-OD2 3.3Å; S12-D51 PolarHBondContact OG-OD2 2.99Å
13I95.1Very high91.8Very high148 Ų14886.9 Ų86.976%0.75942%0.423SS*.SBendtrans-66.9-54.2-178.8-61.3172.3000109.1
14E95.8Very high92.8Very high153 Ų15384.2 Ų84.272%0.71539%0.394SS*.SBendtrans-75.6-33178.1-60.6-52.6135.300112.1
15G96.6Very high93.6Very high3 Ų379.1 Ų79.13%0.03138%0.383CS..  trans86.8176.7-172.600000112.7S12 C17 A21S12-G15 WeakPolarHBondContact OG-CA 3.39Å; S12-G15 PolarHBondContact OG-N 3.21Å; G15-C17 PolarHBondContact O-N 3.42Å; G15-A21 CarbonylContact C-O 3.6Å; G15-A21 VanDerWaalsContact CA-O 3.24Å; G15-A21 WeakPolarHBondContact CA-O 3.39Å
16C98.1Very high94.2Very high0 Ų073.2 Ų73.20%036%0.36CS..  trans-59.7123.8179.7-175.80000111I18 R20 A21 F28 D51 C53C16-I18 PolarHBondContact O-N 3.16Å; C16-R20 WeakPolarHBondContact O-CA 3.39Å; C16-R20 PolarHBondContact O-N 2.91Å; C16-A21 HydrophobicContact CB-CB 4.3Å; C16-A21 PolarHBondContact N-O 2.76Å; C16-F28 HydrophobicContact CB-CE1 4.12Å; C16-D51 CarbonylContact C-O 3.47Å; C16-D51 VanDerWaalsContact CA-O 3.26Å; C16-D51 WeakPolarHBondContact CA-O 3.3Å; C16-C53 HydrophobicContact CB-CB 3.97Å; C16-C53 PolarHBondContact SG-N 2.89Å; C16-C53 VanDerWaalsContact SG-SG 3.63Å
17C98Very high95.1Very high13 Ų1372.5 Ų72.59%0.08835%0.352CS..THydrogen-bonded Turntrans-57.9-17.5177.8580000114.3G15 R48 S49 D51G15-C17 PolarHBondContact O-N 3.42Å; C17-R48 HydrophobicContact CB-CB 4.4Å; C17-S49 WeakPolarHBondContact CB-O 3.33Å; C17-D51 PolarHBondContact N-O 2.66Å; C17-D51 PolarHBondContact SG-O 2.82Å
18I98.2Very high95.7Very high0 Ų068.9 Ų68.90%033%0.326CS..THydrogen-bonded Turntrans-98.9-63.5177.8-55.2-58.3000112.2C16 F38 F42 L44 R48 I52 C56 V78 D79C16-I18 PolarHBondContact O-N 3.16Å; I18-F38 HydrophobicContact CD1-CD1 4.17Å; I18-F38 HydrophobicContact CD1-CD2 3.87Å; I18-F38 HydrophobicContact CD1-CE1 4.29Å; I18-F38 HydrophobicContact CD1-CE2 4.02Å; I18-F38 HydrophobicContact CD1-CG 3.96Å; I18-F38 HydrophobicContact CD1-CZ 4.23Å; I18-F38 HydrophobicContact CG1-CE1 4.44Å; I18-F38 HydrophobicContact CG1-CZ 4.41Å; I18-F42 HydrophobicContact CB-CE2 4.5Å; I18-F42 HydrophobicContact CD1-CD2 3.85Å; I18-F42 HydrophobicContact CD1-CE2 4.03Å; I18-F42 HydrophobicContact CG1-CD2 4.17Å; I18-F42 HydrophobicContact CG1-CE2 3.88Å; I18-F42 HydrophobicContact CG1-CZ 4.36Å; I18-F42 HydrophobicContact CG2-CD1 3.7Å; I18-F42 HydrophobicContact CG2-CD2 3.92Å; I18-F42 HydrophobicContact CG2-CE1 3.7Å; I18-F42 HydrophobicContact CG2-CE2 3.91Å; I18-F42 HydrophobicContact CG2-CG 3.84Å; I18-F42 HydrophobicContact CG2-CZ 3.82Å; I18-L44 HydrophobicContact CD1-CD1 3.8Å; I18-R48 HydrophobicContact CD1-CB 4.48Å; I18-I52 HydrophobicContact CG1-CD1 4.43Å; I18-C56 HydrophobicContact CB-CB 4.39Å; I18-V78 HydrophobicContact CG2-CG2 4.39Å; I18-V78 WeakPolarHBondContact O-CA 3.41Å; I18-D79 PolarHBondContact O-N 3.05Å
19C97.8Very high96.1Very high1 Ų165.3 Ų65.31%0.00732%0.316CS..THydrogen-bonded Turntrans-96.9-3.6-172.568.90000114.5A21 C53 V77 R81C19-A21 PolarHBondContact O-N 2.92Å; C19-C53 VanDerWaalsContact SG-SG 3.64Å; C19-V77 WeakPolarHBondContact CA-O 2.88Å; C19-V77 HydrophobicContact CB-CG1 3.9Å; C19-V77 WeakPolarHBondContact CB-O 3.43Å; C19-R81 WeakPolarHBondContact O-CB 3.38Å; C19-R81 PolarHBondContact O-N 3.47Å; C19-R81 PolarHBondContact SG-NH1 3.09Å
20R97.4Very high96.4Very high83 Ų8364.8 Ų64.831%0.31332%0.316SS..  trans60.620.4-175.5-50.3-61.9-178.282.121.8115.9C16 K22 D79 A82C16-R20 WeakPolarHBondContact O-CA 3.39Å; C16-R20 PolarHBondContact O-N 2.91Å; R20-K22 PolarHBondContact O-N 3.22Å; R20-D79 HydrophobicContact CG-CB 4.49Å; R20-D79 WeakPolarHBondContact CG-OD1 3.21Å; R20-D79 IonicContact CZ-OD1 3.97Å; R20-D79 IonicContact CZ-OD2 2.66Å; R20-D79 IonicContact NE-OD1 3.55Å; R20-D79 PolarHBondContact NE-OD1 2.85Å; R20-D79 IonicContact NH2-OD1 3.05Å; R20-D79 PolarHBondContact NH2-OD1 3.05Å; R20-D79 IonicContact NH2-OD2 3.03Å; R20-D79 PolarHBondContact NH2-OD2 2.79Å; R20-A82 HydrophobicContact CB-CB 4.09Å; R20-A82 HydrophobicContact CG-CB 3.81Å
21A96.8Very high96.5Very high4 Ų461.7 Ų61.73%0.03330%0.304CS..  trans-63.1124.1171.300000111.2G15 C16 C19 S23 F28G15-A21 CarbonylContact C-O 3.6Å; G15-A21 VanDerWaalsContact CA-O 3.24Å; G15-A21 WeakPolarHBondContact CA-O 3.39Å; C16-A21 HydrophobicContact CB-CB 4.3Å; C16-A21 PolarHBondContact N-O 2.76Å; C19-A21 PolarHBondContact O-N 2.92Å; A21-S23 VanDerWaalsContact C-N 3.34Å; A21-F28 WeakPolarHBondContact O-CE1 3.44Å; A21-F28 WeakPolarHBondContact O-CZ 3.44Å
22K96.5Very high96.6Very high130 Ų13060.5 Ų60.557%0.56530%0.304SS*.SBendtrans-87.8-0.3171.3-70-171.7170.8-179.40114.1R11 S12 R20R11-K22 VanDerWaalsContact CA-O 3.28Å; R11-K22 WeakPolarHBondContact CA-O 3.45Å; S12-K22 PolarHBondContact N-O 2.6Å; R20-K22 PolarHBondContact O-N 3.22Å
23S95.1Very high96.7Very high48 Ų4870.1 Ų70.134%0.33634%0.338SS..EExtended strand (participates in β ladder)trans-140.2150.5174.462.10000112.8M9 Y10 A21M9-S23 VanDerWaalsContact SD-CB 3.53Å; Y10-S23 CarbonylContact O-C 3.53Å; Y10-S23 VanDerWaalsContact O-CA 3.22Å; Y10-S23 WeakPolarHBondContact O-CA 3.44Å; A21-S23 VanDerWaalsContact C-N 3.34Å
24S94.6Very high96.8Very high13 Ų1365.1 Ų65.19%0.09131%0.31CS..EExtended strand (participates in β ladder)trans-146.6150.5179.1174.80000109.8Y10 S26Y10-S24 PolarHBondContact N-O 3.32Å; Y10-S24 PolarHBondContact O-N 3.33Å; S24-S26 WeakPolarHBondContact CB-O 3.39Å; S24-S26 PolarHBondContact O-N 2.91Å; S24-S26 PolarHBondContact OG-N 3.11Å; S24-S26 PolarHBondContact OG-O 2.91Å
25S93.2Very high96.9Very high96 Ų9661.1 Ų61.167%0.67129%0.291SS*.SBendtrans-71.2-15.117653.60000113.2
26S94.6Very high96.9Very high39 Ų3969 Ų6927%0.27333%0.325SS..SBendtrans-129.5167.517066.50000109.7S24 N54S24-S26 WeakPolarHBondContact CB-O 3.39Å; S24-S26 PolarHBondContact O-N 2.91Å; S24-S26 PolarHBondContact OG-N 3.11Å; S24-S26 PolarHBondContact OG-O 2.91Å; S26-N54 WeakPolarHBondContact OG-CB 3.24Å
27R96.5Very high96.8Very high172 Ų17270 Ų7065%0.64933%0.33SS*.  trans-53.9143.3176.8-61.3-170.389.1105.1-0.5110.5Y10Y10-R27 HydrophobicContact CD1-CB 4.42Å; Y10-R27 HydrophobicContact CD1-CG 3.52Å; Y10-R27 HydrophobicContact CD2-CG 4.29Å; Y10-R27 HydrophobicContact CE1-CG 3.44Å; Y10-R27 VanDerWaalsContact CE1-CG 3.44Å; Y10-R27 HydrophobicContact CE2-CG 4.23Å; Y10-R27 HydrophobicContact CG-CB 4.46Å; Y10-R27 HydrophobicContact CG-CG 3.93Å
28F97.8Very high96.8Very high27 Ų2769.5 Ų69.512%0.11833%0.327CS..  trans-65.7147.7163.4-69.8-102.3000108.4C16 A21 D51 C53C16-F28 HydrophobicContact CB-CE1 4.12Å; A21-F28 WeakPolarHBondContact O-CE1 3.44Å; A21-F28 WeakPolarHBondContact O-CZ 3.44Å; F28-D51 HydrophobicContact CB-CB 4.08Å; F28-D51 HydrophobicContact CD1-CB 3.99Å; F28-D51 HydrophobicContact CG-CB 4.37Å; F28-C53 HydrophobicContact CD1-CB 4.07Å; F28-C53 HydrophobicContact CE1-CB 3.68Å; F28-C53 HydrophobicContact CZ-CB 4.32Å
29T97.3Very high96.7Very high65 Ų6574.5 Ų74.540%0.39935%0.35SS..EExtended strand (participates in β ladder)trans-121.1160.3176.156.60000109I52T29-I52 PolarHBondContact N-O 3.5Å; T29-I52 VanDerWaalsContact N-O 3.12Å; T29-I52 VanDerWaalsContact O-CG2 3.27Å; T29-I52 WeakPolarHBondContact O-CG2 3.12Å; T29-I52 PolarHBondContact O-N 3.34Å; T29-I52 WeakPolarHBondContact OG1-CG2 2.99Å
30D97.9Very high96.6Very high101 Ų10177.9 Ų77.954%0.5437%0.374SS..EExtended strand (participates in β ladder)trans-66.8140.5173.3-178.7-91.5000111.9K32D30-K32 WeakPolarHBondContact OD1-CB 3.42Å; D30-K32 PolarHBondContact OD1-N 3.46Å
31S97.9Very high96.6Very high0 Ų074 Ų740%036%0.359CS..SBendtrans-76.2-16.5-175.854.80000115R33 Y34 E35 S49 G50S31-R33 PolarHBondContact O-N 3.48Å; S31-Y34 WeakPolarHBondContact O-CA 3.34Å; S31-Y34 PolarHBondContact O-N 3.49Å; S31-E35 PolarHBondContact O-N 3.36Å; S31-E35 VanDerWaalsContact O-N 3.16Å; S31-E35 PolarHBondContact OG-OE1 3.04Å; S31-S49 WeakPolarHBondContact OG-CA 3.4Å; S31-G50 WeakPolarHBondContact CB-O 3.41Å; S31-G50 PolarHBondContact N-O 3.16Å; S31-G50 PolarHBondContact OG-N 3.12Å; S31-G50 PolarHBondContact OG-O 2.81Å
32K97.9Very high96.7Very high165 Ų16573.8 Ų73.872%0.71736%0.357SS*.THydrogen-bonded Turntrans-52-33.2-165.5-172.5172.5-175.4172.70114.8D30 Y34 E35D30-K32 WeakPolarHBondContact OD1-CB 3.42Å; D30-K32 PolarHBondContact OD1-N 3.46Å; K32-Y34 VanDerWaalsContact C-N 3.29Å; K32-Y34 PolarHBondContact O-N 3.38Å; K32-E35 WeakPolarHBondContact CA-OE1 3.25Å; K32-E35 PolarHBondContact N-OE1 2.9Å
33R97.2Very high96.7Very high211 Ų21169.3 Ų69.380%0.79635%0.348SS*.THydrogen-bonded Turntrans-74.2-15.9178.7-63.1-172.4-174.8-121.83.2114.4S31S31-R33 PolarHBondContact O-N 3.48Å
34Y97.5Very high96.7Very high44 Ų4468.1 Ų68.117%0.17334%0.338CS..THydrogen-bonded Turntrans-117-14.3-172.5-52.6-65.7000113.3S31 K32 K36 D37 F38 I52 V57 V60S31-Y34 WeakPolarHBondContact O-CA 3.34Å; S31-Y34 PolarHBondContact O-N 3.49Å; K32-Y34 VanDerWaalsContact C-N 3.29Å; K32-Y34 PolarHBondContact O-N 3.38Å; Y34-K36 VanDerWaalsContact C-N 3.28Å; Y34-K36 PolarHBondContact O-N 2.89Å; Y34-D37 WeakPolarHBondContact O-CB 3.3Å; Y34-D37 PolarHBondContact O-N 3.47Å; Y34-F38 VanDerWaalsContact CB-CE1 3.47Å; Y34-F38 WeakPolarHBondContact O-CD1 3.22Å; Y34-F38 WeakPolarHBondContact O-CE1 3.5Å; Y34-F38 PolarHBondContact O-N 2.79Å; Y34-I52 HydrophobicContact CD2-CD1 4.47Å; Y34-I52 HydrophobicContact CD2-CG2 4.19Å; Y34-I52 HydrophobicContact CE2-CG2 4.44Å; Y34-V57 HydrophobicContact CD2-CG2 4.23Å; Y34-V57 HydrophobicContact CE1-CG1 4.1Å; Y34-V57 HydrophobicContact CE2-CG1 4.06Å; Y34-V57 HydrophobicContact CE2-CG2 3.77Å; Y34-V57 WeakPolarHBondContact OH-CG1 3.33Å; Y34-V60 HydrophobicContact CD1-CB 4.5Å; Y34-V60 HydrophobicContact CD1-CG1 3.99Å
35E97.7Very high96.7Very high68 Ų6876.7 Ų76.732%0.31838%0.376SS..Hα-helixtrans-52.8-41.7-174.9-79.6166.8-159.800113.7S31 K32 D37 F38 S49S31-E35 PolarHBondContact O-N 3.36Å; S31-E35 VanDerWaalsContact O-N 3.16Å; S31-E35 PolarHBondContact OG-OE1 3.04Å; K32-E35 WeakPolarHBondContact CA-OE1 3.25Å; K32-E35 PolarHBondContact N-OE1 2.9Å; E35-D37 PolarHBondContact O-N 3.46Å; E35-D37 VanDerWaalsContact O-N 3.09Å; E35-F38 HydrophobicContact CB-CD2 4.36Å; E35-F38 HydrophobicContact CB-CE2 4.34Å; E35-F38 HydrophobicContact CG-CD2 4.09Å; E35-F38 HydrophobicContact CG-CE2 3.68Å; E35-F38 HydrophobicContact CG-CZ 4.35Å; E35-F38 WeakPolarHBondContact O-CB 2.93Å; E35-F38 PolarHBondContact O-N 2.95Å; E35-S49 WeakPolarHBondContact OE1-CB 3.38Å
36K96.5Very high96.7Very high170 Ų17077.7 Ų77.774%0.73937%0.37SS*.Hα-helixtrans-59-23.6177.368.2178.3-175.1174.40114.2Y34Y34-K36 VanDerWaalsContact C-N 3.28Å; Y34-K36 PolarHBondContact O-N 2.89Å
37D96.7Very high96.8Very high19 Ų1981 Ų8110%0.10239%0.389CS..Hα-helixtrans-95.7-11.4-178.2-52.4-69.3000112Y34 E35 Q39 C41 V60 W63 K64Y34-D37 WeakPolarHBondContact O-CB 3.3Å; Y34-D37 PolarHBondContact O-N 3.47Å; E35-D37 PolarHBondContact O-N 3.46Å; E35-D37 VanDerWaalsContact O-N 3.09Å; D37-Q39 PolarHBondContact O-N 3.24Å; D37-C41 WeakPolarHBondContact O-CB 3.36Å; D37-C41 PolarHBondContact O-N 2.98Å; D37-V60 HydrophobicContact CB-CG1 3.95Å; D37-W63 HydrophobicContact CB-CE3 4.49Å; D37-W63 HydrophobicContact CB-CZ3 4.15Å; D37-K64 WeakPolarHBondContact OD1-CE 3.1Å; D37-K64 IonicContact OD1-NZ 2.79Å; D37-K64 WeakPolarHBondContact OD2-CE 3.45Å; D37-K64 IonicContact OD2-NZ 3.72Å; D37-K64 PolarHBondContact OD2-NZ 2.97Å
38F97.7Very high96.8Very high4 Ų476.7 Ų76.72%0.01837%0.373CS..Hα-helixtrans-63.7-42.6-170.4-73.2-9.7000113.5I18 Y34 E35 F42 L44 R48 I52 V60I18-F38 HydrophobicContact CD1-CD1 4.17Å; I18-F38 HydrophobicContact CD1-CD2 3.87Å; I18-F38 HydrophobicContact CD1-CE1 4.29Å; I18-F38 HydrophobicContact CD1-CE2 4.02Å; I18-F38 HydrophobicContact CD1-CG 3.96Å; I18-F38 HydrophobicContact CD1-CZ 4.23Å; I18-F38 HydrophobicContact CG1-CE1 4.44Å; I18-F38 HydrophobicContact CG1-CZ 4.41Å; Y34-F38 VanDerWaalsContact CB-CE1 3.47Å; Y34-F38 WeakPolarHBondContact O-CD1 3.22Å; Y34-F38 WeakPolarHBondContact O-CE1 3.5Å; Y34-F38 PolarHBondContact O-N 2.79Å; E35-F38 HydrophobicContact CB-CD2 4.36Å; E35-F38 HydrophobicContact CB-CE2 4.34Å; E35-F38 HydrophobicContact CG-CD2 4.09Å; E35-F38 HydrophobicContact CG-CE2 3.68Å; E35-F38 HydrophobicContact CG-CZ 4.35Å; E35-F38 WeakPolarHBondContact O-CB 2.93Å; E35-F38 PolarHBondContact O-N 2.95Å; F38-F42 HydrophobicContact CB-CD2 4.42Å; F38-F42 HydrophobicContact CD1-CD2 4.1Å; F38-F42 AromaticContact CD1-CE2 3.91Å; F38-F42 HydrophobicContact CD1-CE2 3.91Å; F38-F42 HydrophobicContact CE1-CE2 4.3Å; F38-F42 HydrophobicContact CG-CD2 4.49Å; F38-F42 WeakPolarHBondContact O-CB 3.46Å; F38-F42 PolarHBondContact O-N 3.38Å; F38-L44 HydrophobicContact CB-CD1 4.26Å; F38-R48 HydrophobicContact CD2-CB 4.47Å; F38-R48 WeakPolarHBondContact CD2-O 3.18Å; F38-R48 WeakPolarHBondContact CE2-O 3.14Å; F38-I52 HydrophobicContact CE1-CD1 3.78Å; F38-I52 HydrophobicContact CZ-CD1 3.81Å; F38-V60 HydrophobicContact CD1-CG2 4.39Å; F38-V60 HydrophobicContact CE1-CG2 4.26Å
39Q96.6Very high96.8Very high104 Ų10479.6 Ų79.649%0.48640%0.396SS..Hα-helixtrans-59.1-53.5-179.7-66.6-179.1-300110.8D37 G43 L44D37-Q39 PolarHBondContact O-N 3.24Å; Q39-G43 CarbonylContact O-C 3.56Å; Q39-G43 WeakPolarHBondContact O-CA 3.49Å; Q39-G43 PolarHBondContact O-N 2.78Å; Q39-L44 PolarHBondContact O-N 3.23Å
40S95.9Very high96.8Very high73 Ų7378 Ų7851%0.5139%0.393SS..Hα-helixtrans-72.2-38.2-179.3-52.10000113.3
41C97.5Very high96.8Very high0 Ų076 Ų760%038%0.383CS..Hα-helixtrans-71.6-44-176.9-175.40000112.3D37 W63 N73 W74D37-C41 WeakPolarHBondContact O-CB 3.36Å; D37-C41 PolarHBondContact O-N 2.98Å; C41-W63 HydrophobicContact CB-CB 4.32Å; C41-W63 HydrophobicContact CB-CD2 3.77Å; C41-W63 HydrophobicContact CB-CE3 4.05Å; C41-W63 HydrophobicContact CB-CG 3.86Å; C41-W63 WeakPolarHBondContact SG-CB 3.35Å; C41-W63 VanDerWaalsContact SG-CG 3.55Å; C41-N73 CarbonylContact O-C 3.5Å; C41-N73 WeakPolarHBondContact O-CA 3.26Å; C41-W74 PolarHBondContact O-N 3.27Å
42F97.9Very high96.8Very high0 Ų076 Ų760%038%0.383CS..Hα-helixtrans-106-1.6-175-62.3-68.2000113.3I18 F38 L44 C56 L59 V60 W74 N75 V78I18-F42 HydrophobicContact CB-CE2 4.5Å; I18-F42 HydrophobicContact CD1-CD2 3.85Å; I18-F42 HydrophobicContact CD1-CE2 4.03Å; I18-F42 HydrophobicContact CG1-CD2 4.17Å; I18-F42 HydrophobicContact CG1-CE2 3.88Å; I18-F42 HydrophobicContact CG1-CZ 4.36Å; I18-F42 HydrophobicContact CG2-CD1 3.7Å; I18-F42 HydrophobicContact CG2-CD2 3.92Å; I18-F42 HydrophobicContact CG2-CE1 3.7Å; I18-F42 HydrophobicContact CG2-CE2 3.91Å; I18-F42 HydrophobicContact CG2-CG 3.84Å; I18-F42 HydrophobicContact CG2-CZ 3.82Å; F38-F42 HydrophobicContact CB-CD2 4.42Å; F38-F42 HydrophobicContact CD1-CD2 4.1Å; F38-F42 AromaticContact CD1-CE2 3.91Å; F38-F42 HydrophobicContact CD1-CE2 3.91Å; F38-F42 HydrophobicContact CE1-CE2 4.3Å; F38-F42 HydrophobicContact CG-CD2 4.49Å; F38-F42 WeakPolarHBondContact O-CB 3.46Å; F38-F42 PolarHBondContact O-N 3.38Å; F42-L44 VanDerWaalsContact C-N 3.27Å; F42-L44 HydrophobicContact CB-CD1 3.98Å; F42-L44 HydrophobicContact CB-CG 3.88Å; F42-L44 PolarHBondContact O-N 3Å; F42-C56 HydrophobicContact CZ-CB 4.35Å; F42-L59 HydrophobicContact CE1-CB 4.2Å; F42-L59 HydrophobicContact CE1-CD1 4.12Å; F42-L59 HydrophobicContact CZ-CB 4.26Å; F42-V60 HydrophobicContact CE2-CG2 3.67Å; F42-V60 HydrophobicContact CZ-CG2 3.9Å; F42-W74 HydrophobicContact CD1-CB 3.86Å; F42-W74 HydrophobicContact CE1-CB 4.1Å; F42-N75 WeakPolarHBondContact O-CA 3.49Å; F42-N75 VanDerWaalsContact O-CB 3.25Å; F42-N75 WeakPolarHBondContact O-CB 3.45Å; F42-N75 PolarHBondContact O-N 3.16Å; F42-V78 HydrophobicContact CB-CG2 3.77Å; F42-V78 HydrophobicContact CG-CG2 4.43Å
43G96.1Very high96.8Very high37 Ų3768.3 Ų68.338%0.38135%0.349SS..THydrogen-bonded Turntrans65.433.2-176.900000112.4Q39Q39-G43 CarbonylContact O-C 3.56Å; Q39-G43 WeakPolarHBondContact O-CA 3.49Å; Q39-G43 PolarHBondContact O-N 2.78Å
44L95.8Very high96.8Very high22 Ų2261.1 Ų61.112%0.11533%0.327CS..  trans-84.1134.5-178.8-72.3170.9000110.6I18 F38 Q39 F42 R48 V78I18-L44 HydrophobicContact CD1-CD1 3.8Å; F38-L44 HydrophobicContact CB-CD1 4.26Å; Q39-L44 PolarHBondContact O-N 3.23Å; F42-L44 VanDerWaalsContact C-N 3.27Å; F42-L44 HydrophobicContact CB-CD1 3.98Å; F42-L44 HydrophobicContact CB-CG 3.88Å; F42-L44 PolarHBondContact O-N 3Å; L44-R48 HydrophobicContact CD1-CG 4.09Å; L44-V78 HydrophobicContact CD2-CB 4.38Å; L44-V78 HydrophobicContact CD2-CG1 3.66Å; L44-V78 HydrophobicContact CD2-CG2 3.79Å; L44-V78 HydrophobicContact CG-CG2 4.16Å
45H93.8Very high96.8Very high193 Ų19361.4 Ų61.489%0.89434%0.338SS*.SBendtrans-89-22.5169.4-162-83.1000112.1
46E94.8Very high96.8Very high117 Ų11758.2 Ų58.255%0.54732%0.323SS..SBendtrans-96143.5-179.3-176.279.6-160.300110.7
47T95.6Very high96.9Very high109 Ų10950.4 Ų50.467%0.66929%0.29SS*.  trans-75.6124166.448.10000110.7
48R96.8Very high97Very high82 Ų8253.8 Ų53.831%0.30931%0.307SS..  trans-116137.4177.4-62.6-72.4-174.9170.8-1.9109.6C17 I18 F38 L44C17-R48 HydrophobicContact CB-CB 4.4Å; I18-R48 HydrophobicContact CD1-CB 4.48Å; F38-R48 HydrophobicContact CD2-CB 4.47Å; F38-R48 WeakPolarHBondContact CD2-O 3.18Å; F38-R48 WeakPolarHBondContact CE2-O 3.14Å; L44-R48 HydrophobicContact CD1-CG 4.09Å
49S97.7Very high97Very high87 Ų8754.8 Ų54.861%0.60831%0.313SS*.  trans-138.9165.517557.60000110.9C17 S31 E35C17-S49 WeakPolarHBondContact CB-O 3.33Å; S31-S49 WeakPolarHBondContact OG-CA 3.4Å; E35-S49 WeakPolarHBondContact OE1-CB 3.38Å
50G97.4Very high97Very high32 Ų3249.9 Ų49.933%0.3329%0.29SS..SBendtrans120.9-145.3178.200000112.8S31S31-G50 WeakPolarHBondContact CB-O 3.41Å; S31-G50 PolarHBondContact N-O 3.16Å; S31-G50 PolarHBondContact OG-N 3.12Å; S31-G50 PolarHBondContact OG-O 2.81Å
51D97.9Very high97.1Very high60 Ų6051.7 Ų51.732%0.32129%0.289SS..EExtended strand (participates in β ladder)trans-72134.8-179-80.4-25.4000111.5S12 C16 C17 F28S12-D51 VanDerWaalsContact CB-OD2 3.23Å; S12-D51 WeakPolarHBondContact CB-OD2 3.3Å; S12-D51 PolarHBondContact OG-OD2 2.99Å; C16-D51 CarbonylContact C-O 3.47Å; C16-D51 VanDerWaalsContact CA-O 3.26Å; C16-D51 WeakPolarHBondContact CA-O 3.3Å; C17-D51 PolarHBondContact N-O 2.66Å; C17-D51 PolarHBondContact SG-O 2.82Å; F28-D51 HydrophobicContact CB-CB 4.08Å; F28-D51 HydrophobicContact CD1-CB 3.99Å; F28-D51 HydrophobicContact CG-CB 4.37Å
52I98.2Very high97.1Very high0 Ų059 Ų590%032%0.316CS..EExtended strand (participates in β ladder)trans-116.7132170.4-169.6169.2000110.5I18 T29 Y34 F38 C56 V57I18-I52 HydrophobicContact CG1-CD1 4.43Å; T29-I52 PolarHBondContact N-O 3.5Å; T29-I52 VanDerWaalsContact N-O 3.12Å; T29-I52 VanDerWaalsContact O-CG2 3.27Å; T29-I52 WeakPolarHBondContact O-CG2 3.12Å; T29-I52 PolarHBondContact O-N 3.34Å; T29-I52 WeakPolarHBondContact OG1-CG2 2.99Å; Y34-I52 HydrophobicContact CD2-CD1 4.47Å; Y34-I52 HydrophobicContact CD2-CG2 4.19Å; Y34-I52 HydrophobicContact CE2-CG2 4.44Å; F38-I52 HydrophobicContact CE1-CD1 3.78Å; F38-I52 HydrophobicContact CZ-CD1 3.81Å; I52-C56 HydrophobicContact CD1-CB 3.82Å; I52-C56 HydrophobicContact CG1-CB 3.64Å; I52-V57 HydrophobicContact CB-CG2 4.41Å; I52-V57 HydrophobicContact CD1-CG2 3.96Å; I52-V57 HydrophobicContact CG1-CG2 3.96Å; I52-V57 HydrophobicContact CG2-CG2 3.64Å
53C98Very high97.1Very high3 Ų361.6 Ų61.62%0.0233%0.326CS..  trans-76.1152.8174.376.60000111C16 C19 F28 A55 C56 V57C16-C53 HydrophobicContact CB-CB 3.97Å; C16-C53 PolarHBondContact SG-N 2.89Å; C16-C53 VanDerWaalsContact SG-SG 3.63Å; C19-C53 VanDerWaalsContact SG-SG 3.64Å; F28-C53 HydrophobicContact CD1-CB 4.07Å; F28-C53 HydrophobicContact CE1-CB 3.68Å; F28-C53 HydrophobicContact CZ-CB 4.32Å; C53-A55 PolarHBondContact O-N 3.06Å; C53-C56 PolarHBondContact O-N 3.23Å; C53-C56 PolarHBondContact SG-N 2.81Å; C53-V57 PolarHBondContact O-N 3.03Å; C53-V57 VanDerWaalsContact O-N 3.11Å
54N96.9Very high97Very high60 Ų6064.6 Ų64.632%0.32133%0.329SS..Hα-helixtrans-57.5-36.2-179.5176.563.2000113.4S26 C56 V57 L58S26-N54 WeakPolarHBondContact OG-CB 3.24Å; N54-C56 VanDerWaalsContact C-N 3.32Å; N54-C56 PolarHBondContact O-N 3.02Å; N54-V57 WeakPolarHBondContact O-CB 3.23Å; N54-V57 PolarHBondContact O-N 2.9Å; N54-L58 VanDerWaalsContact O-CG 3.32Å; N54-L58 WeakPolarHBondContact O-CG 3.2Å; N54-L58 PolarHBondContact O-N 2.99Å
55A97.8Very high97.1Very high50 Ų5072.4 Ų72.441%0.41336%0.362SS..Hα-helixtrans-59.3-41.9176.200000112.3C53 L58 L59C53-A55 PolarHBondContact O-N 3.06Å; A55-L58 PolarHBondContact O-N 3.18Å; A55-L59 WeakPolarHBondContact O-CG 3.37Å; A55-L59 PolarHBondContact O-N 2.88Å; A55-L59 VanDerWaalsContact O-N 3.12Å
56C98.1Very high97.1Very high1 Ų165.6 Ų65.61%0.00733%0.331CS..Hα-helixtrans-70.5-37.4176.9-69.50000111.8I18 F42 I52 C53 N54 L58 L59 V60I18-C56 HydrophobicContact CB-CB 4.39Å; F42-C56 HydrophobicContact CZ-CB 4.35Å; I52-C56 HydrophobicContact CD1-CB 3.82Å; I52-C56 HydrophobicContact CG1-CB 3.64Å; C53-C56 PolarHBondContact O-N 3.23Å; C53-C56 PolarHBondContact SG-N 2.81Å; N54-C56 VanDerWaalsContact C-N 3.32Å; N54-C56 PolarHBondContact O-N 3.02Å; C56-L58 VanDerWaalsContact C-N 3.28Å; C56-L58 PolarHBondContact O-N 2.56Å; C56-L59 WeakPolarHBondContact O-CB 3.34Å; C56-L59 PolarHBondContact O-N 2.94Å; C56-L59 VanDerWaalsContact O-N 3.16Å; C56-V60 PolarHBondContact O-N 3.32Å
57V97.8Very high97.2Very high6 Ų664.7 Ų64.74%0.03634%0.336CS..Hα-helixtrans-58.1-43.1171.7173.50000111.1Y34 I52 C53 N54 L59 V60 K61Y34-V57 HydrophobicContact CD2-CG2 4.23Å; Y34-V57 HydrophobicContact CE1-CG1 4.1Å; Y34-V57 HydrophobicContact CE2-CG1 4.06Å; Y34-V57 HydrophobicContact CE2-CG2 3.77Å; Y34-V57 WeakPolarHBondContact OH-CG1 3.33Å; I52-V57 HydrophobicContact CB-CG2 4.41Å; I52-V57 HydrophobicContact CD1-CG2 3.96Å; I52-V57 HydrophobicContact CG1-CG2 3.96Å; I52-V57 HydrophobicContact CG2-CG2 3.64Å; C53-V57 PolarHBondContact O-N 3.03Å; C53-V57 VanDerWaalsContact O-N 3.11Å; N54-V57 WeakPolarHBondContact O-CB 3.23Å; N54-V57 PolarHBondContact O-N 2.9Å; V57-L59 VanDerWaalsContact C-N 3.31Å; V57-L59 PolarHBondContact O-N 3.32Å; V57-V60 PolarHBondContact O-N 3.34Å; V57-K61 HydrophobicContact CG1-CD 4.34Å; V57-K61 WeakPolarHBondContact O-CG 3.47Å; V57-K61 PolarHBondContact O-N 3.02Å
58L97.7Very high97Very high89 Ų8964.8 Ų64.847%0.46635%0.347SS..Hα-helixtrans-64.8-35177.8-69.1175.3000112.5N54 A55 C56 K61 R62N54-L58 VanDerWaalsContact O-CG 3.32Å; N54-L58 WeakPolarHBondContact O-CG 3.2Å; N54-L58 PolarHBondContact O-N 2.99Å; A55-L58 PolarHBondContact O-N 3.18Å; C56-L58 VanDerWaalsContact C-N 3.28Å; C56-L58 PolarHBondContact O-N 2.56Å; L58-K61 PolarHBondContact O-N 2.98Å; L58-R62 VanDerWaalsContact O-CB 3.32Å; L58-R62 WeakPolarHBondContact O-CB 3.39Å; L58-R62 PolarHBondContact O-N 2.82Å
59L97.9Very high96.7Very high26 Ų2664.5 Ų64.514%0.13637%0.371CS..Hα-helixtrans-65.9-43174.3-70170.8000111.9F42 A55 C56 V57 K61 R62 W63 W74 V77F42-L59 HydrophobicContact CE1-CB 4.2Å; F42-L59 HydrophobicContact CE1-CD1 4.12Å; F42-L59 HydrophobicContact CZ-CB 4.26Å; A55-L59 WeakPolarHBondContact O-CG 3.37Å; A55-L59 PolarHBondContact O-N 2.88Å; A55-L59 VanDerWaalsContact O-N 3.12Å; C56-L59 WeakPolarHBondContact O-CB 3.34Å; C56-L59 PolarHBondContact O-N 2.94Å; C56-L59 VanDerWaalsContact O-N 3.16Å; V57-L59 VanDerWaalsContact C-N 3.31Å; V57-L59 PolarHBondContact O-N 3.32Å; L59-K61 PolarHBondContact O-N 3.45Å; L59-R62 PolarHBondContact O-N 3.12Å; L59-W63 WeakPolarHBondContact O-CB 3.46Å; L59-W63 PolarHBondContact O-N 2.95Å; L59-W74 HydrophobicContact CD2-CD2 3.84Å; L59-W74 HydrophobicContact CD2-CE3 3.81Å; L59-W74 HydrophobicContact CD2-CG 4.37Å; L59-W74 HydrophobicContact CD2-CH2 4.44Å; L59-W74 HydrophobicContact CD2-CZ2 4.42Å; L59-W74 HydrophobicContact CD2-CZ3 4.14Å; L59-V77 HydrophobicContact CD1-CB 4.26Å; L59-V77 HydrophobicContact CD1-CG1 3.82Å; L59-V77 HydrophobicContact CD1-CG2 3.78Å
60V97.5Very high96.5Very high1 Ų162.9 Ų62.91%0.00636%0.359CS..Hα-helixtrans-60.3-46.8174.2176.70000110.6Y34 D37 F38 F42 C56 V57 R62 W63 K64Y34-V60 HydrophobicContact CD1-CB 4.5Å; Y34-V60 HydrophobicContact CD1-CG1 3.99Å; D37-V60 HydrophobicContact CB-CG1 3.95Å; F38-V60 HydrophobicContact CD1-CG2 4.39Å; F38-V60 HydrophobicContact CE1-CG2 4.26Å; F42-V60 HydrophobicContact CE2-CG2 3.67Å; F42-V60 HydrophobicContact CZ-CG2 3.9Å; C56-V60 PolarHBondContact O-N 3.32Å; V57-V60 PolarHBondContact O-N 3.34Å; V60-R62 VanDerWaalsContact C-N 3.31Å; V60-R62 PolarHBondContact O-N 3.11Å; V60-W63 PolarHBondContact O-N 3.22Å; V60-K64 WeakPolarHBondContact O-CG 3.27Å; V60-K64 PolarHBondContact O-N 3.19Å
61K97.2Very high96.3Very high111 Ų11170.8 Ų70.848%0.48338%0.384SS..Hα-helixtrans-60.6-39176.5-73.1-179.6177.8-178.70112.6V57 L58 L59V57-K61 HydrophobicContact CG1-CD 4.34Å; V57-K61 WeakPolarHBondContact O-CG 3.47Å; V57-K61 PolarHBondContact O-N 3.02Å; L58-K61 PolarHBondContact O-N 2.98Å; L59-K61 PolarHBondContact O-N 3.45Å
62R97.6Very high96.1Very high154 Ų15473.3 Ų73.358%0.58139%0.392SS*.Hα-helixtrans-68.5-41.5176.1-179.1-178.7-68-173.6-4.2111.5L58 L59 V60 K65 W74L58-R62 VanDerWaalsContact O-CB 3.32Å; L58-R62 WeakPolarHBondContact O-CB 3.39Å; L58-R62 PolarHBondContact O-N 2.82Å; L59-R62 PolarHBondContact O-N 3.12Å; V60-R62 VanDerWaalsContact C-N 3.31Å; V60-R62 PolarHBondContact O-N 3.11Å; R62-K65 PolarHBondContact O-N 3.4Å; R62-K65 VanDerWaalsContact O-N 3.16Å; R62-W74 HydrophobicContact CG-CZ2 4.41Å
63W97.4Very high96Very high53 Ų5376.8 Ų76.820%0.20141%0.411CS..Hα-helixtrans-62.8-41.4178.7177.785.4000111.9D37 C41 L59 V60 K65 L66 K72D37-W63 HydrophobicContact CB-CE3 4.49Å; D37-W63 HydrophobicContact CB-CZ3 4.15Å; C41-W63 HydrophobicContact CB-CB 4.32Å; C41-W63 HydrophobicContact CB-CD2 3.77Å; C41-W63 HydrophobicContact CB-CE3 4.05Å; C41-W63 HydrophobicContact CB-CG 3.86Å; C41-W63 WeakPolarHBondContact SG-CB 3.35Å; C41-W63 VanDerWaalsContact SG-CG 3.55Å; L59-W63 WeakPolarHBondContact O-CB 3.46Å; L59-W63 PolarHBondContact O-N 2.95Å; V60-W63 PolarHBondContact O-N 3.22Å; W63-K65 PolarHBondContact O-N 3.35Å; W63-K65 VanDerWaalsContact O-N 3.12Å; W63-L66 HydrophobicContact CB-CD1 4.47Å; W63-L66 HydrophobicContact CG-CD1 4.18Å; W63-L66 VanDerWaalsContact O-CB 3.3Å; W63-L66 WeakPolarHBondContact O-CB 3.24Å; W63-L66 VanDerWaalsContact O-CG 3.3Å; W63-L66 WeakPolarHBondContact O-CG 3.48Å; W63-L66 PolarHBondContact O-N 3.49Å; W63-K72 PolarHBondContact NE1-O 2.92Å
64K95.9Very high95.9Very high101 Ų10178 Ų7844%0.43942%0.415SS..THydrogen-bonded Turntrans-60.3-20.9174.1-73.3-175.4175.6-178.40114.7D37 V60D37-K64 WeakPolarHBondContact OD1-CE 3.1Å; D37-K64 IonicContact OD1-NZ 2.79Å; D37-K64 WeakPolarHBondContact OD2-CE 3.45Å; D37-K64 IonicContact OD2-NZ 3.72Å; D37-K64 PolarHBondContact OD2-NZ 2.97Å; V60-K64 WeakPolarHBondContact O-CG 3.27Å; V60-K64 PolarHBondContact O-N 3.19Å
65K96.3Very high95.9Very high186 Ų18679 Ų7981%0.80942%0.421SS*.THydrogen-bonded Turntrans-93.35.2177.8-66.9-174175.7-167.30113.2R62 W63R62-K65 PolarHBondContact O-N 3.4Å; R62-K65 VanDerWaalsContact O-N 3.16Å; W63-K65 PolarHBondContact O-N 3.35Å; W63-K65 VanDerWaalsContact O-N 3.12Å
66L95.2Very high95.8Very high49 Ų4983.2 Ų83.226%0.25743%0.431SS..SBendtrans-71.4151.3176.3-68.6172.2000110.8W63 K72W63-L66 HydrophobicContact CB-CD1 4.47Å; W63-L66 HydrophobicContact CG-CD1 4.18Å; W63-L66 VanDerWaalsContact O-CB 3.3Å; W63-L66 WeakPolarHBondContact O-CB 3.24Å; W63-L66 VanDerWaalsContact O-CG 3.3Å; W63-L66 WeakPolarHBondContact O-CG 3.48Å; W63-L66 PolarHBondContact O-N 3.49Å; L66-K72 HydrophobicContact CD1-CB 4.18Å
67P95.7Very high95.8Very high98 Ų9884.3 Ų84.364%0.63644%0.438SS*.PPolyproline II helixtrans-54.6141.5172.3-24.233.8000111.5G69 S70P67-G69 PolarHBondContact O-N 3.3Å; P67-S70 VanDerWaalsContact O-CB 3.3Å; P67-S70 WeakPolarHBondContact O-CB 3.46Å; P67-S70 PolarHBondContact O-N 3.45Å; P67-S70 VanDerWaalsContact O-N 3.11Å
68A91.1Very high95.8Very high111 Ų11185.2 Ų85.292%0.91744%0.443SS*.THydrogen-bonded Turntrans-55.5134.6175.200000110.2
69G91.1Very high95.7Very high77 Ų7783.5 Ų83.579%0.79444%0.435SS*.THydrogen-bonded Turntrans89.6-2.4-175.500000115.5P67 K71P67-G69 PolarHBondContact O-N 3.3Å; G69-K71 PolarHBondContact O-N 3.3Å
70S93.4Very high95.5Very high52 Ų5285.5 Ų85.536%0.36446%0.455SS..  trans-65.5123.7174.9-175.60000112.1P67 K72P67-S70 VanDerWaalsContact O-CB 3.3Å; P67-S70 WeakPolarHBondContact O-CB 3.46Å; P67-S70 PolarHBondContact O-N 3.45Å; P67-S70 VanDerWaalsContact O-N 3.11Å; S70-K72 PolarHBondContact O-N 3.26Å; S70-K72 WeakPolarHBondContact OG-CB 3.34Å; S70-K72 PolarHBondContact OG-N 3.48Å
71K92.7Very high95.4Very high199 Ų19992.4 Ų92.487%0.86548%0.481SS*.  trans-85.67.7173.9-60.5-178.6-178.7179.80113.2G69 N73G69-K71 PolarHBondContact O-N 3.3Å; K71-N73 PolarHBondContact O-N 2.86Å
72K95.3Very high95Very high112 Ų11289.6 Ų89.649%0.48748%0.479SS..  trans-71.1125.6-176.2-174.8175.1-178.31700110.5W63 L66 S70W63-K72 PolarHBondContact NE1-O 2.92Å; L66-K72 HydrophobicContact CD1-CB 4.18Å; S70-K72 PolarHBondContact O-N 3.26Å; S70-K72 WeakPolarHBondContact OG-CB 3.34Å; S70-K72 PolarHBondContact OG-N 3.48Å
73N95.4Very high93.9Very high73 Ų7384.6 Ų84.639%0.3948%0.475SS..  trans-120.7167.2170.36364.3000110.8C41 K71 N75C41-N73 CarbonylContact O-C 3.5Å; C41-N73 WeakPolarHBondContact O-CA 3.26Å; K71-N73 PolarHBondContact O-N 2.86Å; N73-N75 WeakPolarHBondContact OD1-CB 3.32Å; N73-N75 PolarHBondContact OD1-N 3.12Å
74W96.6Very high92.5Very high29 Ų2988.1 Ų88.111%0.1151%0.505CS..  trans-110.636.1-179.1-60.395.9000111.5C41 F42 L59 R62 H76 V77C41-W74 PolarHBondContact O-N 3.27Å; F42-W74 HydrophobicContact CD1-CB 3.86Å; F42-W74 HydrophobicContact CE1-CB 4.1Å; L59-W74 HydrophobicContact CD2-CD2 3.84Å; L59-W74 HydrophobicContact CD2-CE3 3.81Å; L59-W74 HydrophobicContact CD2-CG 4.37Å; L59-W74 HydrophobicContact CD2-CH2 4.44Å; L59-W74 HydrophobicContact CD2-CZ2 4.42Å; L59-W74 HydrophobicContact CD2-CZ3 4.14Å; R62-W74 HydrophobicContact CG-CZ2 4.41Å; W74-H76 AromaticContact CE3-CE1 3.48Å; W74-H76 VanDerWaalsContact CE3-CE1 3.48Å; W74-H76 AromaticContact CE3-NE2 3.91Å; W74-H76 PolarHBondContact O-N 3.28Å; W74-V77 HydrophobicContact CB-CG2 4.27Å; W74-V77 WeakPolarHBondContact O-CB 3.28Å; W74-V77 PolarHBondContact O-N 2.72Å
75N97Very high90.6Very high82 Ų8287.8 Ų87.844%0.43952%0.515SS..G310 helixtrans-56.3-34.6-175.5-172.18.2000113.5F42 N73 V77 V78F42-N75 WeakPolarHBondContact O-CA 3.49Å; F42-N75 VanDerWaalsContact O-CB 3.25Å; F42-N75 WeakPolarHBondContact O-CB 3.45Å; F42-N75 PolarHBondContact O-N 3.16Å; N73-N75 WeakPolarHBondContact OD1-CB 3.32Å; N73-N75 PolarHBondContact OD1-N 3.12Å; N75-V77 PolarHBondContact O-N 2.89Å; N75-V78 WeakPolarHBondContact O-CB 3.33Å; N75-V78 WeakPolarHBondContact O-CG2 3.22Å; N75-V78 PolarHBondContact O-N 3.39Å
76H95.8Very high88.7Confident138 Ų13886.7 Ų86.764%0.63952%0.517SS*.G310 helixtrans-58-14.1175.667.3-91.5000115.1W74W74-H76 AromaticContact CE3-CE1 3.48Å; W74-H76 VanDerWaalsContact CE3-CE1 3.48Å; W74-H76 AromaticContact CE3-NE2 3.91Å; W74-H76 PolarHBondContact O-N 3.28Å
77V97.1Very high86.7Confident23 Ų2392.5 Ų92.514%0.13954%0.54CS..G310 helixtrans-85.7-25.9176.7179.20000111.8C19 L59 W74 N75 D79 A80C19-V77 WeakPolarHBondContact CA-O 2.88Å; C19-V77 HydrophobicContact CB-CG1 3.9Å; C19-V77 WeakPolarHBondContact CB-O 3.43Å; L59-V77 HydrophobicContact CD1-CB 4.26Å; L59-V77 HydrophobicContact CD1-CG1 3.82Å; L59-V77 HydrophobicContact CD1-CG2 3.78Å; W74-V77 HydrophobicContact CB-CG2 4.27Å; W74-V77 WeakPolarHBondContact O-CB 3.28Å; W74-V77 PolarHBondContact O-N 2.72Å; N75-V77 PolarHBondContact O-N 2.89Å; V77-D79 PolarHBondContact O-N 3.03Å; V77-A80 WeakPolarHBondContact O-CB 3.14Å; V77-A80 PolarHBondContact O-N 3.32Å
78V97Very high84.6Confident25 Ų2593.7 Ų93.715%0.15255%0.546CS..THydrogen-bonded Turntrans-61.4127.5-178.8179.30000108.9I18 F42 L44 N75 A80I18-V78 HydrophobicContact CG2-CG2 4.39Å; I18-V78 WeakPolarHBondContact O-CA 3.41Å; F42-V78 HydrophobicContact CB-CG2 3.77Å; F42-V78 HydrophobicContact CG-CG2 4.43Å; L44-V78 HydrophobicContact CD2-CB 4.38Å; L44-V78 HydrophobicContact CD2-CG1 3.66Å; L44-V78 HydrophobicContact CD2-CG2 3.79Å; L44-V78 HydrophobicContact CG-CG2 4.16Å; N75-V78 WeakPolarHBondContact O-CB 3.33Å; N75-V78 WeakPolarHBondContact O-CG2 3.22Å; N75-V78 PolarHBondContact O-N 3.39Å; V78-A80 PolarHBondContact O-N 2.97Å
79D95.8Very high82.6Confident53 Ų5394.2 Ų94.228%0.28354%0.538SS..THydrogen-bonded Turntrans55.616.3177.3-61.9-23.8000115.2I18 R20 V77 R81 A82I18-D79 PolarHBondContact O-N 3.05Å; R20-D79 HydrophobicContact CG-CB 4.49Å; R20-D79 WeakPolarHBondContact CG-OD1 3.21Å; R20-D79 IonicContact CZ-OD1 3.97Å; R20-D79 IonicContact CZ-OD2 2.66Å; R20-D79 IonicContact NE-OD1 3.55Å; R20-D79 PolarHBondContact NE-OD1 2.85Å; R20-D79 IonicContact NH2-OD1 3.05Å; R20-D79 PolarHBondContact NH2-OD1 3.05Å; R20-D79 IonicContact NH2-OD2 3.03Å; R20-D79 PolarHBondContact NH2-OD2 2.79Å; V77-D79 PolarHBondContact O-N 3.03Å; D79-R81 PolarHBondContact O-N 3.08Å; D79-A82 HydrophobicContact CB-CB 3.79Å; D79-A82 VanDerWaalsContact O-CB 3.24Å; D79-A82 WeakPolarHBondContact O-CB 3.32Å; D79-A82 PolarHBondContact O-N 3.4Å
80A95.3Very high81Confident69 Ų6997.5 Ų97.557%0.5754%0.537SS*.THydrogen-bonded Turntrans-59.9-16.6-179.600000113.7V77 V78V77-A80 WeakPolarHBondContact O-CB 3.14Å; V77-A80 PolarHBondContact O-N 3.32Å; V78-A80 PolarHBondContact O-N 2.97Å
81R94.4Very high79.2Confident145 Ų145104 Ų10455%0.54756%0.558SS.*THydrogen-bonded Turntrans-11810.7174.9-55.5166.7162126-5.2113.5C19 D79 G83C19-R81 WeakPolarHBondContact O-CB 3.38Å; C19-R81 PolarHBondContact O-N 3.47Å; C19-R81 PolarHBondContact SG-NH1 3.09Å; D79-R81 PolarHBondContact O-N 3.08Å; R81-G83 PolarHBondContact O-N 2.85Å
82A89.2Confident77.5Confident52 Ų52100.6 Ų100.643%0.4356%0.557SS.*  trans-72.1-16.3178.400000113R20 D79R20-A82 HydrophobicContact CB-CB 4.09Å; R20-A82 HydrophobicContact CG-CB 3.81Å; D79-A82 HydrophobicContact CB-CB 3.79Å; D79-A82 VanDerWaalsContact O-CB 3.24Å; D79-A82 WeakPolarHBondContact O-CB 3.32Å; D79-A82 PolarHBondContact O-N 3.4Å
83G73.6Confident75.1Confident49 Ų49104.7 Ų104.751%0.50557%0.574SS.*SBendtrans-62.6157.7-175.400000113.6R81 S85R81-G83 PolarHBondContact O-N 2.85Å; G83-S85 PolarHBondContact O-N 3.37Å
84P68.3Low73.1Confident127 Ų127110.7 Ų110.783%0.82560%0.597SS**SBendtrans-51.8119.1172.8-19.129.4000108.2L86P84-L86 PolarHBondContact O-N 2.9Å
85S56.2Low71.2Confident95 Ų95115 Ų11566%0.66463%0.626SS**  trans-35.492.1-174.8170.80000112.6G83 K87G83-S85 PolarHBondContact O-N 3.37Å; S85-K87 PolarHBondContact O-N 2.79Å; S85-K87 WeakPolarHBondContact OG-CG 3.06Å
86L57Low68.6Low162 Ų162120.7 Ų120.785%0.84865%0.647SS**  trans-70.782.2165.2-70.2174.3000106P84 T88P84-L86 PolarHBondContact O-N 2.9Å; L86-T88 VanDerWaalsContact C-N 3.27Å; L86-T88 PolarHBondContact O-N 3.1Å
87K52.5Low66.3Low171 Ų171120.3 Ų120.374%0.74366%0.655SS**  trans-59.9101.8163-45.2-179.6-168.7-178.70104.2S85 T89S85-K87 PolarHBondContact O-N 2.79Å; S85-K87 WeakPolarHBondContact OG-CG 3.06Å; K87-T89 VanDerWaalsContact C-N 3.32Å; K87-T89 PolarHBondContact O-N 2.92Å
88T52.3Low64.1Low123 Ų123126.1 Ų126.176%0.75568%0.684SS**  trans10.672.5162.8-49.90000114.2L86 L90L86-T88 VanDerWaalsContact C-N 3.27Å; L86-T88 PolarHBondContact O-N 3.1Å; T88-L90 HydrophobicContact CG2-CD2 4.38Å; T88-L90 PolarHBondContact O-N 2.79Å
89T49.4Very low61.8Low123 Ų123130.5 Ų130.576%0.75572%0.716SS**  trans-77.6104.8156.5-410000103.6K87 K91K87-T89 VanDerWaalsContact C-N 3.32Å; K87-T89 PolarHBondContact O-N 2.92Å; T89-K91 PolarHBondContact O-N 3.18Å; T89-K91 VanDerWaalsContact O-N 3.1Å
90L56.6Low59.1Low146 Ų146131.3 Ų131.376%0.76474%0.737SS**  trans-40.9119.6174.7-66.8163.4000108.4T88T88-L90 HydrophobicContact CG2-CD2 4.38Å; T88-L90 PolarHBondContact O-N 2.79Å
91K55.5Low56.8Low188 Ų188134.9 Ų134.982%0.81775%0.747SS**  trans-49.5133.7168.7-67.7-170172.3-171.30107.6T89 K93T89-K91 PolarHBondContact O-N 3.18Å; T89-K91 VanDerWaalsContact O-N 3.1Å; K91-K93 PolarHBondContact O-N 3.1Å
92P56.3Low54.5Low128 Ų128138.2 Ų138.283%0.83176%0.759SS**  trans-56118.2166.121.3-28.7000107.3K94P92-K94 PolarHBondContact O-N 3.42Å
93K46.7Very low52.8Low197 Ų197142.4 Ų142.486%0.85777%0.773SS**  trans-55.7106.4175.1-176.6174.4177177.80106.8K91 V95K91-K93 PolarHBondContact O-N 3.1Å; K93-V95 PolarHBondContact O-N 3.22Å
94K51.8Low51.7Low199 Ų199148.4 Ų148.487%0.86579%0.785SS**  trans-54.7105.2174.4-166.6173.5-175179.70107.7P92 K96P92-K94 PolarHBondContact O-N 3.42Å; K94-K96 PolarHBondContact O-N 3.15Å
95V58.2Low50.8Low119 Ų119147.7 Ų147.772%0.72178%0.783SS**  trans-59.2131.4165.6-78.60000107.8K93 T97K93-V95 PolarHBondContact O-N 3.22Å; V95-T97 PolarHBondContact O-N 2.84Å
96K42.2Very low50.6Low202 Ų202149.3 Ų149.388%0.87878%0.784SS**  trans-60.9121.6174.4-74173.2171179.10107.7K94K94-K96 PolarHBondContact O-N 3.15Å
97T46Very low50.6Low130 Ų130149.5 Ų149.580%0.79878%0.781SS**  trans-129.5122.6157.5-39.10000107.1V95V95-T97 PolarHBondContact O-N 2.84Å
98L52.5Low50.9Low145 Ų145148 Ų14876%0.75978%0.779SS**  trans-62.7153.8-177.3-77.670.5000111
99S48.1Very low50.9Low117 Ų117145.7 Ų145.782%0.81877%0.768SS**  trans72.7107.5151.2-60.30000118.9
100G39.8Very low51.1Low70 Ų70147.9 Ų147.972%0.72277%0.768SS**  81.6116.711300000118.6
101N47.1Very low51Low145 Ų145146.9 Ų146.978%0.77576%0.762SS**  trans75.4113.6147.2-71.711.7000119.8
102R44.5Very low50.9Low215 Ų215145 Ų14581%0.81176%0.757SS**  54.9131.4125.4-69.7-146.7-90.3-164-5.5117.5
103I53.2Low50.8Low139 Ų139145.5 Ų145.571%0.71375%0.745SS**  trans116.4123.9143.1-62.9139000116.4
104K51.3Low51Low176 Ų176142.7 Ų142.777%0.76574%0.735SS**  trans84.276.1155.5-74.3160-161.5177.40119.3N106K104-N106 PolarHBondContact O-N 3.29Å
105S49.2Very low51Low112 Ų112142.9 Ų142.978%0.78374%0.736SS**  trans-48.697.3133.4146.70000109.3
106N53.3Low50.5Low129 Ų129145.7 Ų145.769%0.6974%0.739SS**  trans-168.311.3163.9-100.2-9.5000115.5K104K104-N106 PolarHBondContact O-N 3.29Å
107Q55.3Low50.8Low166 Ų166144.9 Ų144.978%0.77673%0.73SS**SBendtrans-110.4-9.3178.7-64.3-164.121.200114.9S109Q107-S109 VanDerWaalsContact C-N 3.32Å; Q107-S109 PolarHBondContact O-N 2.99Å
108I58.7Low50.8Low138 Ų138147.4 Ų147.471%0.70873%0.733SS**Hα-helixtrans-76-21.3-179.1-61.8166.3000111.8K110I108-K110 PolarHBondContact O-N 2.67Å
109S53.8Low50.5Low76 Ų76148.1 Ų148.153%0.53174%0.737SS.*Hα-helixtrans-77-14.3178.855.10000114.7Q107Q107-S109 VanDerWaalsContact C-N 3.32Å; Q107-S109 PolarHBondContact O-N 2.99Å
110K52.9Low50.2Low169 Ų169146.8 Ų146.874%0.73573%0.728SS**Hα-helixtrans-83.7-32.7176-81.8-177.3176.4179.20112.9I108 K113I108-K110 PolarHBondContact O-N 2.67Å; K110-K113 PolarHBondContact O-N 2.74Å
111L54.7Low50.4Low124 Ų124151 Ų15165%0.64973%0.734SS**Hα-helixtrans-80-25.1-179.7-68.7171.5000113.7K113L111-K113 VanDerWaalsContact C-N 3.28Å; L111-K113 PolarHBondContact O-N 2.99Å
112Q54.4Low50.5Low150 Ų150148.5 Ų148.570%0.70173%0.733SS**THydrogen-bonded Turntrans-73.1-18.9169.4-91.1-174.9-52.100113.5
113K53.7Low50.5Low137 Ų137146.2 Ų146.260%0.59673%0.732SS**THydrogen-bonded Turntrans-85.9-12.8-178.6-149.7168.4-174.2174.80113K110 L111 R117K110-K113 PolarHBondContact O-N 2.74Å; L111-K113 VanDerWaalsContact C-N 3.28Å; L111-K113 PolarHBondContact O-N 2.99Å; K113-R117 WeakPolarHBondContact O-CD 3.47Å; K113-R117 WeakPolarHBondContact O-CG 3.42Å
114E50.3Low49.8Very low138 Ų138145.6 Ų145.665%0.64574%0.74SS**THydrogen-bonded Turntrans-93.8-30.1-178.3-155.3159.2-160.700112.3K116E114-K116 PolarHBondContact O-N 2.96Å
115F50.9Low49.8Very low203 Ų203143 Ų14389%0.8974%0.739SS**THydrogen-bonded Turntrans-81.3-7.9174.9-100.2-93.9000115.2
116K48.9Very low49.6Very low178 Ų178143.8 Ų143.877%0.77474%0.739SS**THydrogen-bonded Turntrans-102.22.5179.5-159166.1-179-173.30113.6E114E114-K116 PolarHBondContact O-N 2.96Å
117R47.6Very low49.2Very low185 Ų185142.7 Ų142.770%0.69874%0.741SS**SBendtrans-10511.6-174.6-77.7-177.6168.1-168.6-6.9115.1K113K113-R117 WeakPolarHBondContact O-CD 3.47Å; K113-R117 WeakPolarHBondContact O-CG 3.42Å
118H47.4Very low48.8Very low184 Ų184140.4 Ų140.485%0.85274%0.744SS**SBendtrans-124.323.8-177.6-118.1-86.6000114.4
119N45.9Very low48.2Very low159 Ų159138.8 Ų138.885%0.8575%0.751SS**SBendtrans-135.426.5-178.7-162.7-111000114.7
120S41.1Very low47.7Very low90 Ų90140.6 Ų140.663%0.62976%0.764SS**  trans-157.189177.647.90000109.7
121D44.1Very low47.6Very low159 Ų159138.2 Ų138.285%0.8577%0.765SS**  trans178.893.3150.7-91.4-30.2000109.4
122A49.3Very low47.2Very low91 Ų91136.6 Ų136.675%0.75277%0.77SS**SBendtrans-169.474.815300000109.2
123H45.1Very low46.9Very low168 Ų168138.1 Ų138.178%0.77878%0.777SS**  trans37.7105146.5-56.7-58.6000120
124S36.9Very low46.9Very low126 Ų126136.7 Ų136.788%0.88178%0.784SS**  trans-111.1105.5146.8-71.30000108.4
125T53.1Low46.6Very low122 Ų122136 Ų13675%0.74879%0.792SS**  trans-138.5101.6165.649.60000109.7
126T44.9Very low46.7Very low127 Ų127132.3 Ų132.378%0.77979%0.79SS**  trans-2.9136.1146.951.80000120.8
127S44Very low46.3Very low106 Ų106134.2 Ų134.274%0.74179%0.794SS**  trans78.4110.1134.549.30000121.8
128S47.3Very low46.7Very low119 Ų119131 Ų13183%0.83280%0.8SS**  138.6142.4108.464.10000115
129A46.5Very low46.4Very low103 Ų103129.7 Ų129.785%0.85180%0.799SS**  trans84.4103.9169.600000119.5
130S42.4Very low46.8Very low115 Ų115130.7 Ų130.780%0.80480%0.798SS**  trans-87.7-170.7157.2-40.80000110.1
131P51.5Low47.4Very low119 Ų119132.1 Ų132.177%0.77381%0.808SS**  cis-141.4-174.2-7.833-9.4000115.9
132A46.4Very low47.9Very low90 Ų90132.2 Ų132.274%0.74481%0.809SS**  trans87.2136.9159.800000116.1
133Q47.5Very low48.4Very low181 Ų181134.9 Ų134.985%0.84681%0.81SS**  cis-155.2143.735.6-67.6172.4-9.700112.8
134S53.7Low48.7Very low108 Ų108129.8 Ų129.876%0.75580%0.803SS**  trans52.6133.414250.10000125.4
135P44.3Very low49.6Very low124 Ų124130.3 Ų130.381%0.80581%0.807SS**  trans-99.2154.1172.537.5-30.6000114.6
136C53.9Low49.1Very low124 Ų124131.3 Ų131.384%0.83881%0.808SS**  trans-148.5129.3167.6-160.60000113.1
137Y40.5Very low49.7Very low219 Ų219131.6 Ų131.686%0.85981%0.809SS**  trans-85.3148.2169.6-73.3-102.6000110.2
138S55.5Low49.7Very low118 Ų118134 Ų13483%0.82581%0.809SS**  trans-165.9129.3152.9-64.60000111.3
139N41.8Very low49.8Very low156 Ų156136.8 Ų136.883%0.83481%0.811SS**  trans-85.5155.8166.6-70.5-51.8000110.7
140Q53.6Low49.4Very low180 Ų180136.4 Ų136.484%0.84181%0.808SS**  trans169.2116.3145.4-91.9168.911900108.2
141S53.7Low49.3Very low119 Ų119136.2 Ų136.283%0.83281%0.807SS**  61.1131.9101-38.20000112.3
142D54.4Low48.4Very low162 Ų162134.4 Ų134.487%0.86681%0.81SS**  cis-173.4173.822-178.821.9000106.9
143D59.3Low48.3Very low147 Ų147134.2 Ų134.279%0.78680%0.803SS**  trans101.997.3158-142.1-4.5000120.8
144G51.4Low48Very low61 Ų61133.5 Ų133.563%0.62981%0.805SS**  68102118.900000121.9
145S56Low48.1Very low136 Ų136137.1 Ų137.195%0.95180%0.802SS**  171.3142.7117.1-82.60000113.8
146D43.3Very low48.4Very low144 Ų144137.2 Ų137.277%0.7780%0.8SS**  trans-81.1118.8-170.5-162.5-3.9000112.3
147T56.4Low48.4Very low133 Ų133134.1 Ų134.182%0.81678%0.778SS**  trans-162101.3149.5-300000111.7M149T147-M149 PolarHBondContact O-N 3.4Å
148E45.4Very low49.4Very low156 Ų156127.7 Ų127.773%0.72976%0.762SS**  trans5.1106.6139.3-60.6-74.3105.100116.9
149M48.6Very low49.8Very low178 Ų178124.8 Ų124.888%0.87774%0.735SS**  -179.6119.2123.9-92.2-62.2159.100109.5T147 S151T147-M149 PolarHBondContact O-N 3.4Å; M149-S151 PolarHBondContact O-N 3.31Å
150A38.7Very low51.3Low95 Ų95123.2 Ų123.279%0.78574%0.736SS**  trans-55.4116.8-168.900000115.1
151S40.3Very low52.5Low111 Ų111121.6 Ų121.678%0.77673%0.726SS**  40.7110121.6-61.80000117.8M149 S153M149-S151 PolarHBondContact O-N 3.31Å; S151-S153 PolarHBondContact O-N 3.21Å
152G33.1Very low53.6Low81 Ų81116.8 Ų116.884%0.83569%0.691SS**  trans-44.4109.7165.300000112.3N154G152-N154 PolarHBondContact O-N 3.37Å
153S42.4Very low55Low86 Ų86113 Ų11360%0.60167%0.671SS**  trans-91.392.4168.1-162.10000107.6S151 R155S151-S153 PolarHBondContact O-N 3.21Å; S153-R155 PolarHBondContact O-N 3.03Å; S153-R155 VanDerWaalsContact OG-CG 3.27Å; S153-R155 WeakPolarHBondContact OG-CG 3.38Å; S153-R155 PolarHBondContact OG-NE 2.73Å
154N42.6Very low56.2Low166 Ų166111 Ų11189%0.88866%0.66SS**  trans-58.469.7160.4-81.8-43.8000109.9G152 T156G152-N154 PolarHBondContact O-N 3.37Å; N154-T156 PolarHBondContact O-N 2.98Å; N154-T156 VanDerWaalsContact O-N 3.1Å
155R55.4Low57.8Low183 Ų183112.8 Ų112.869%0.69166%0.658SS**  trans-79.297.2171.1-66.2-165.7-177.7-160.73.3107.2S153S153-R155 PolarHBondContact O-N 3.03Å; S153-R155 VanDerWaalsContact OG-CG 3.27Å; S153-R155 WeakPolarHBondContact OG-CG 3.38Å; S153-R155 PolarHBondContact OG-NE 2.73Å
156T50Low59.4Low127 Ų127108.7 Ų108.778%0.77962%0.623SS**  trans-32.8121.2165.613.40000110.1N154 V158N154-T156 PolarHBondContact O-N 2.98Å; N154-T156 VanDerWaalsContact O-N 3.1Å; T156-V158 PolarHBondContact O-N 2.87Å
157P54Low61.6Low58 Ų58103.9 Ų103.938%0.37759%0.594SS.*  trans-61.3132.8176.825.4-31.7000107.8F159P157-F159 PolarHBondContact O-N 3.26Å
158V61.9Low63.2Low85 Ų85105.3 Ų105.352%0.51559%0.589SS.*SBendtrans-56.4-15.9177.3175.60000111.7T156 D188 L191T156-V158 PolarHBondContact O-N 2.87Å; V158-D188 WeakPolarHBondContact CG1-OD2 3.36Å; V158-L191 HydrophobicContact CG2-CD1 4.29Å
159F64Low65.4Low57 Ų57104.1 Ų104.125%0.2558%0.577CS.*  trans-133113.7172.5-59.5-68.3000109.7P157 F161 L162 D188P157-F159 PolarHBondContact O-N 3.26Å; F159-F161 HydrophobicContact CB-CD1 3.73Å; F159-F161 HydrophobicContact CB-CD2 4.45Å; F159-F161 HydrophobicContact CB-CE1 3.46Å; F159-F161 VanDerWaalsContact CB-CE1 3.46Å; F159-F161 HydrophobicContact CB-CE2 4.19Å; F159-F161 HydrophobicContact CB-CG 4.22Å; F159-F161 HydrophobicContact CB-CZ 3.69Å; F159-F161 HydrophobicContact CD1-CD1 4.21Å; F159-F161 AromaticContact CD1-CE1 3.26Å; F159-F161 HydrophobicContact CD1-CE1 3.26Å; F159-F161 AromaticContact CD1-CZ 3.6Å; F159-F161 HydrophobicContact CD1-CZ 3.6Å; F159-F161 HydrophobicContact CD2-CZ 4.43Å; F159-F161 HydrophobicContact CE1-CE1 4.2Å; F159-F161 HydrophobicContact CE1-CZ 4.34Å; F159-F161 HydrophobicContact CG-CD1 4.34Å; F159-F161 AromaticContact CG-CE1 3.58Å; F159-F161 HydrophobicContact CG-CE1 3.58Å; F159-F161 HydrophobicContact CG-CE2 4.46Å; F159-F161 AromaticContact CG-CZ 3.62Å; F159-F161 HydrophobicContact CG-CZ 3.62Å; F159-F161 PolarHBondContact O-N 2.95Å; F159-F161 VanDerWaalsContact O-N 3.08Å; F159-L162 HydrophobicContact CB-CB 4.29Å; F159-L162 HydrophobicContact CB-CD1 3.8Å; F159-L162 HydrophobicContact CB-CG 3.74Å; F159-L162 HydrophobicContact CD2-CD1 3.54Å; F159-L162 HydrophobicContact CD2-CG 4.34Å; F159-L162 HydrophobicContact CG-CD1 4.06Å; F159-L162 HydrophobicContact CG-CG 4.39Å; F159-L162 PolarHBondContact O-N 2.47Å; F159-D188 HydrophobicContact CE2-CB 4.1Å; F159-D188 WeakPolarHBondContact CE2-OD2 3.19Å
160S72.9Confident67.3Low123 Ų12399.8 Ų99.886%0.8656%0.555SS**THydrogen-bonded Turntrans-62-12173.151.20000113.8
161F78.5Confident69.8Low146 Ų146104.1 Ų104.164%0.6456%0.556SS**THydrogen-bonded Turntrans-92.6-8.5178.568.6-102.3000114.3F159 D163F159-F161 HydrophobicContact CB-CD1 3.73Å; F159-F161 HydrophobicContact CB-CD2 4.45Å; F159-F161 HydrophobicContact CB-CE1 3.46Å; F159-F161 VanDerWaalsContact CB-CE1 3.46Å; F159-F161 HydrophobicContact CB-CE2 4.19Å; F159-F161 HydrophobicContact CB-CG 4.22Å; F159-F161 HydrophobicContact CB-CZ 3.69Å; F159-F161 HydrophobicContact CD1-CD1 4.21Å; F159-F161 AromaticContact CD1-CE1 3.26Å; F159-F161 HydrophobicContact CD1-CE1 3.26Å; F159-F161 AromaticContact CD1-CZ 3.6Å; F159-F161 HydrophobicContact CD1-CZ 3.6Å; F159-F161 HydrophobicContact CD2-CZ 4.43Å; F159-F161 HydrophobicContact CE1-CE1 4.2Å; F159-F161 HydrophobicContact CE1-CZ 4.34Å; F159-F161 HydrophobicContact CG-CD1 4.34Å; F159-F161 AromaticContact CG-CE1 3.58Å; F159-F161 HydrophobicContact CG-CE1 3.58Å; F159-F161 HydrophobicContact CG-CE2 4.46Å; F159-F161 AromaticContact CG-CZ 3.62Å; F159-F161 HydrophobicContact CG-CZ 3.62Å; F159-F161 PolarHBondContact O-N 2.95Å; F159-F161 VanDerWaalsContact O-N 3.08Å; F161-D163 PolarHBondContact O-N 3.46Å
162L78.3Confident72.1Confident17 Ų17101.4 Ų101.49%0.08953%0.532CS..  trans-84.4114.1-178.1-76.3178.2000110.6F159 L164 W167 L186F159-L162 HydrophobicContact CB-CB 4.29Å; F159-L162 HydrophobicContact CB-CD1 3.8Å; F159-L162 HydrophobicContact CB-CG 3.74Å; F159-L162 HydrophobicContact CD2-CD1 3.54Å; F159-L162 HydrophobicContact CD2-CG 4.34Å; F159-L162 HydrophobicContact CG-CD1 4.06Å; F159-L162 HydrophobicContact CG-CG 4.39Å; F159-L162 PolarHBondContact O-N 2.47Å; L162-L164 PolarHBondContact O-N 2.94Å; L162-L164 VanDerWaalsContact O-N 3.15Å; L162-W167 HydrophobicContact CD2-CG 4.45Å; L162-L186 HydrophobicContact CD1-CD2 3.83Å; L162-L186 HydrophobicContact CD2-CD1 4.3Å; L162-L186 HydrophobicContact CD2-CD2 4.13Å
163D83.8Confident74.7Confident83 Ų83102.2 Ų102.244%0.44452%0.524SS..  trans-68.4105.8169179.55.3000110.5F161 T165 Y166 W167F161-D163 PolarHBondContact O-N 3.46Å; D163-T165 PolarHBondContact O-N 3.27Å; D163-T165 WeakPolarHBondContact OD1-CA 3.44Å; D163-T165 VanDerWaalsContact OD1-CB 3.25Å; D163-T165 WeakPolarHBondContact OD1-CB 3.25Å; D163-T165 WeakPolarHBondContact OD1-CG2 3.37Å; D163-T165 PolarHBondContact OD1-N 3Å; D163-T165 PolarHBondContact OD1-OG1 3.31Å; D163-T165 PolarHBondContact OD2-OG1 3.34Å; D163-Y166 PolarHBondContact O-N 3.32Å; D163-W167 PolarHBondContact O-N 3.35Å
164L84.2Confident76.8Confident105 Ų10598.9 Ų98.955%0.5550%0.5SS..THydrogen-bonded Turntrans-69.8-11.7178.3-61.2179.1000113.1L162L162-L164 PolarHBondContact O-N 2.94Å; L162-L164 VanDerWaalsContact O-N 3.15Å
165T84.4Confident79.1Confident98 Ų9891.9 Ų91.960%0.60147%0.467SS*.THydrogen-bonded Turntrans-77.6-28.9173.1780000111.7D163 R181D163-T165 PolarHBondContact O-N 3.27Å; D163-T165 WeakPolarHBondContact OD1-CA 3.44Å; D163-T165 VanDerWaalsContact OD1-CB 3.25Å; D163-T165 WeakPolarHBondContact OD1-CB 3.25Å; D163-T165 WeakPolarHBondContact OD1-CG2 3.37Å; D163-T165 PolarHBondContact OD1-N 3Å; D163-T165 PolarHBondContact OD1-OG1 3.31Å; D163-T165 PolarHBondContact OD2-OG1 3.34Å; T165-R181 PolarHBondContact O-NH2 3.49Å
166Y89.6Confident80.7Confident51 Ų5184.3 Ų84.320%0.244%0.44CS..THydrogen-bonded Turntrans-90.3-45175.7-173.2-91.7000112.2D163 R181 F182 E184D163-Y166 PolarHBondContact O-N 3.32Å; Y166-R181 HydrophobicContact CD2-CG 4.44Å; Y166-R181 HydrophobicContact CE2-CB 4.38Å; Y166-R181 HydrophobicContact CE2-CG 4.48Å; Y166-F182 HydrophobicContact CE2-CD2 4.44Å; Y166-F182 HydrophobicContact CE2-CE2 4.47Å; Y166-F182 WeakPolarHBondContact OH-CD2 3.27Å; Y166-E184 WeakPolarHBondContact CE1-OE2 3.33Å; Y166-E184 VanDerWaalsContact CZ-OE2 3.29Å; Y166-E184 PolarHBondContact OH-OE2 3.04Å
167W90.1Very high82.7Confident43 Ų4379.1 Ų79.116%0.16341%0.408CS..  trans-97.3109-174.1-69102.6000111.9L162 D163 Y178 E184 L186L162-W167 HydrophobicContact CD2-CG 4.45Å; D163-W167 PolarHBondContact O-N 3.35Å; W167-Y178 HydrophobicContact CB-CD1 4.45Å; W167-E184 HydrophobicContact CH2-CB 3.78Å; W167-E184 HydrophobicContact CZ3-CB 4.05Å; W167-L186 HydrophobicContact CE3-CB 4Å; W167-L186 HydrophobicContact CH2-CB 3.93Å; W167-L186 HydrophobicContact CZ2-CB 4.49Å; W167-L186 HydrophobicContact CZ3-CB 3.65Å
168K89.9Confident84.5Confident163 Ų16376.9 Ų76.971%0.70939%0.392SS*.EExtended strand (participates in β ladder)trans-85.7117174.8-169.1170.3-175.7173.10110.6Q170 Y178 K179K168-Q170 PolarHBondContact O-N 3.49Å; K168-Y178 CarbonylContact O-C 3.55Å; K168-Y178 WeakPolarHBondContact O-CA 3.37Å; K168-K179 PolarHBondContact N-O 2.88Å; K168-K179 PolarHBondContact O-N 3.17Å
169R90.5Very high86Confident130 Ų13077.7 Ų77.749%0.49139%0.389SS..EExtended strand (participates in β ladder)trans-67.1128.3174.2-173.6-178179.8-157.43.6110.5I176 Y178R169-I176 HydrophobicContact CG-CG2 3.66Å; R169-Y178 HydrophobicContact CB-CD1 4.02Å; R169-Y178 HydrophobicContact CB-CE1 3.9Å; R169-Y178 HydrophobicContact CG-CD1 4.39Å; R169-Y178 HydrophobicContact CG-CE1 3.98Å
170Q89.4Confident87.3Confident87 Ų8775.3 Ų75.341%0.40738%0.38SS..EExtended strand (participates in β ladder)trans-131.8128.8177.9-173.9174.6-26.900110.3K168 I172 I177K168-Q170 PolarHBondContact O-N 3.49Å; Q170-I172 HydrophobicContact CG-CG2 4.45Å; Q170-I177 HydrophobicContact CB-CG1 4.06Å; Q170-I177 PolarHBondContact N-O 2.84Å; Q170-I177 PolarHBondContact O-N 3.44Å; Q170-I177 VanDerWaalsContact O-O 3.08Å
171K90.2Very high88.1Confident187 Ų18777.7 Ų77.781%0.81337%0.37SS*.EExtended strand (participates in β ladder)trans-86.4130173.6-169.8179.2-179.9-1760109
172I89.8Confident88.6Confident53 Ų5379.1 Ų79.127%0.27238%0.376SS..EExtended strand (participates in β ladder)trans-124.7170.8175.658.7166.2000109.4Q170 C174 G175 I177 F192Q170-I172 HydrophobicContact CG-CG2 4.45Å; I172-C174 HydrophobicContact CD1-CB 4.15Å; I172-C174 HydrophobicContact CG1-CB 4.5Å; I172-C174 PolarHBondContact O-N 2.79Å; I172-G175 WeakPolarHBondContact CG1-O 3.34Å; I172-G175 PolarHBondContact N-O 2.81Å; I172-G175 PolarHBondContact O-N 3.48Å; I172-I177 HydrophobicContact CD1-CD1 4.35Å; I172-I177 HydrophobicContact CD1-CG1 4.45Å; I172-I177 HydrophobicContact CD1-CG2 3.49Å; I172-I177 VanDerWaalsContact CD1-CG2 3.49Å; I172-I177 HydrophobicContact CG1-CG2 4.05Å; I172-I177 HydrophobicContact CG2-CD1 3.96Å; I172-I177 HydrophobicContact CG2-CG1 4.15Å; I172-F192 HydrophobicContact CD1-CD2 4.36Å; I172-F192 HydrophobicContact CD1-CE2 3.82Å
173C87.5Confident89.1Confident98 Ų9880.5 Ų80.566%0.66240%0.395SS*.THydrogen-bonded Turntrans-55.9-37.3178.751.70000112.8G175 C195 C196C173-G175 VanDerWaalsContact C-N 3.29Å; C173-G175 PolarHBondContact O-N 2.8Å; C173-C195 PolarHBondContact O-SG 3.38Å; C173-C196 PolarHBondContact SG-SG 2.98Å
174C86.5Confident89.5Confident16 Ų1681 Ų8111%0.10840%0.395CS..THydrogen-bonded Turntrans-824.5179.2-56.90000114.5I172 F192 K193 C195I172-C174 HydrophobicContact CD1-CB 4.15Å; I172-C174 HydrophobicContact CG1-CB 4.5Å; I172-C174 PolarHBondContact O-N 2.79Å; C174-F192 HydrophobicContact CB-CD2 4.01Å; C174-F192 HydrophobicContact CB-CE1 4.36Å; C174-F192 HydrophobicContact CB-CE2 3.46Å; C174-F192 VanDerWaalsContact CB-CE2 3.46Å; C174-F192 HydrophobicContact CB-CZ 3.66Å; C174-F192 CarbonylContact O-C 3.57Å; C174-F192 WeakPolarHBondContact O-CA 3.4Å; C174-K193 CarbonylContact C-O 3.55Å; C174-K193 VanDerWaalsContact CA-O 3.27Å; C174-K193 WeakPolarHBondContact CA-O 3.27Å; C174-K193 WeakPolarHBondContact CB-O 3.49Å; C174-K193 CarbonylContact O-C 3.47Å; C174-K193 PolarHBondContact O-N 3.19Å; C174-C195 VanDerWaalsContact SG-SG 3.67Å
175G89.2Confident89.9Confident19 Ų1979.8 Ų79.820%0.19639%0.391CS..EExtended strand (participates in β ladder)trans126.4-139.3-178.600000114.1I172 C173 L191I172-G175 WeakPolarHBondContact CG1-O 3.34Å; I172-G175 PolarHBondContact N-O 2.81Å; I172-G175 PolarHBondContact O-N 3.48Å; C173-G175 VanDerWaalsContact C-N 3.29Å; C173-G175 PolarHBondContact O-N 2.8Å; G175-L191 VanDerWaalsContact CA-O 3.26Å; G175-L191 WeakPolarHBondContact CA-O 3.26Å
176I90.1Very high90.2Very high24 Ų2477.5 Ų77.512%0.12338%0.376CS..EExtended strand (participates in β ladder)trans-114.3134.1-177.9-63.5154000110R169 Y178 L191R169-I176 HydrophobicContact CG-CG2 3.66Å; I176-Y178 HydrophobicContact CG2-CE2 4.25Å; I176-L191 HydrophobicContact CB-CB 4.3Å; I176-L191 HydrophobicContact CD1-CB 4.38Å; I176-L191 HydrophobicContact CD1-CD1 4.07Å; I176-L191 PolarHBondContact N-O 3.03Å
177I91.3Very high90.2Very high19 Ų1978.8 Ų78.810%0.09739%0.385CS..EExtended strand (participates in β ladder)trans-123.6160.7170.966.2170000109.9Q170 I172 V185 I187 F192Q170-I177 HydrophobicContact CB-CG1 4.06Å; Q170-I177 PolarHBondContact N-O 2.84Å; Q170-I177 PolarHBondContact O-N 3.44Å; Q170-I177 VanDerWaalsContact O-O 3.08Å; I172-I177 HydrophobicContact CD1-CD1 4.35Å; I172-I177 HydrophobicContact CD1-CG1 4.45Å; I172-I177 HydrophobicContact CD1-CG2 3.49Å; I172-I177 VanDerWaalsContact CD1-CG2 3.49Å; I172-I177 HydrophobicContact CG1-CG2 4.05Å; I172-I177 HydrophobicContact CG2-CD1 3.96Å; I172-I177 HydrophobicContact CG2-CG1 4.15Å; I177-V185 HydrophobicContact CB-CG1 4.01Å; I177-V185 HydrophobicContact CD1-CG1 4.08Å; I177-V185 HydrophobicContact CG2-CG1 4.41Å; I177-I187 HydrophobicContact CG2-CD1 4.29Å; I177-I187 HydrophobicContact CG2-CG1 3.95Å; I177-F192 HydrophobicContact CG2-CD2 4.28Å; I177-F192 HydrophobicContact CG2-CE2 4.43Å
178Y93Very high89.9Confident11 Ų1177.1 Ų77.14%0.04338%0.379CS..EExtended strand (participates in β ladder)trans-118.5123.4173.4-62.8-95000108.4W167 K168 R169 I176 V185 L186W167-Y178 HydrophobicContact CB-CD1 4.45Å; K168-Y178 CarbonylContact O-C 3.55Å; K168-Y178 WeakPolarHBondContact O-CA 3.37Å; R169-Y178 HydrophobicContact CB-CD1 4.02Å; R169-Y178 HydrophobicContact CB-CE1 3.9Å; R169-Y178 HydrophobicContact CG-CD1 4.39Å; R169-Y178 HydrophobicContact CG-CE1 3.98Å; I176-Y178 HydrophobicContact CG2-CE2 4.25Å; Y178-V185 CarbonylContact O-C 3.59Å; Y178-V185 WeakPolarHBondContact O-CA 3.37Å; Y178-L186 HydrophobicContact CD2-CD2 3.65Å; Y178-L186 HydrophobicContact CE2-CD2 4.34Å; Y178-L186 HydrophobicContact CG-CD2 4.08Å; Y178-L186 PolarHBondContact N-O 2.81Å; Y178-L186 PolarHBondContact O-N 3.21Å
179K92.5Very high89.8Confident102 Ų10274.8 Ų74.844%0.44338%0.379SS..EExtended strand (participates in β ladder)trans-105.2125.1-178.6-166.7178-179.5-177.40110.3K168 E184K168-K179 PolarHBondContact N-O 2.88Å; K168-K179 PolarHBondContact O-N 3.17Å; K179-E184 CarbonylContact C-O 3.5Å; K179-E184 WeakPolarHBondContact CA-O 3.37Å
180G91.5Very high89.5Confident7 Ų776.1 Ų76.17%0.07239%0.39CS..  trans-83.516717500000112.5F182 G183 E184G180-F182 VanDerWaalsContact C-N 3.3Å; G180-F182 PolarHBondContact O-N 2.9Å; G180-G183 PolarHBondContact O-N 3.22Å; G180-E184 PolarHBondContact N-O 2.82Å
181R89.1Confident89.2Confident172 Ų17274.8 Ų74.865%0.64939%0.385SS*.THydrogen-bonded Turntrans-63-32.7-178.3-65.1-179.2-176.4151.71.5113.5T165 Y166 G183T165-R181 PolarHBondContact O-NH2 3.49Å; Y166-R181 HydrophobicContact CD2-CG 4.44Å; Y166-R181 HydrophobicContact CE2-CB 4.38Å; Y166-R181 HydrophobicContact CE2-CG 4.48Å; R181-G183 VanDerWaalsContact C-N 3.33Å; R181-G183 PolarHBondContact O-N 2.77Å
182F90Very high89Confident176 Ų17668.6 Ų68.677%0.77236%0.359SS*.THydrogen-bonded Turntrans-93.219.1179.4-59.1-68.2000113.7Y166 G180 E184Y166-F182 HydrophobicContact CE2-CD2 4.44Å; Y166-F182 HydrophobicContact CE2-CE2 4.47Å; Y166-F182 WeakPolarHBondContact OH-CD2 3.27Å; G180-F182 VanDerWaalsContact C-N 3.3Å; G180-F182 PolarHBondContact O-N 2.9Å; F182-E184 VanDerWaalsContact C-N 3.34Å
183G88.3Confident88.7Confident47 Ų4773.9 Ų73.949%0.48538%0.38SS..SBendtrans82.58.1178.200000114.9G180 R181G180-G183 PolarHBondContact O-N 3.22Å; R181-G183 VanDerWaalsContact C-N 3.33Å; R181-G183 PolarHBondContact O-N 2.77Å
184E93Very high88.4Confident92 Ų9273.4 Ų73.443%0.4338%0.376SS..  trans-65.7148.2172.7-58.8168.812000110.9Y166 W167 K179 G180 F182Y166-E184 WeakPolarHBondContact CE1-OE2 3.33Å; Y166-E184 VanDerWaalsContact CZ-OE2 3.29Å; Y166-E184 PolarHBondContact OH-OE2 3.04Å; W167-E184 HydrophobicContact CH2-CB 3.78Å; W167-E184 HydrophobicContact CZ3-CB 4.05Å; K179-E184 CarbonylContact C-O 3.5Å; K179-E184 WeakPolarHBondContact CA-O 3.37Å; G180-E184 PolarHBondContact N-O 2.82Å; F182-E184 VanDerWaalsContact C-N 3.34Å
185V91.7Very high88.1Confident80 Ų8076.5 Ų76.549%0.48540%0.396SS..EExtended strand (participates in β ladder)trans-129.6121.3178.5-177.20000109.7I177 Y178 I187I177-V185 HydrophobicContact CB-CG1 4.01Å; I177-V185 HydrophobicContact CD1-CG1 4.08Å; I177-V185 HydrophobicContact CG2-CG1 4.41Å; Y178-V185 CarbonylContact O-C 3.59Å; Y178-V185 WeakPolarHBondContact O-CA 3.37Å; V185-I187 HydrophobicContact CG1-CD1 4.38Å; V185-I187 HydrophobicContact CG1-CG1 3.95Å
186L90.5Very high87.2Confident51 Ų5178.3 Ų78.327%0.26741%0.405SS..EExtended strand (participates in β ladder)trans-104.9130.1172.4178.8129.3000109.2L162 W167 Y178L162-L186 HydrophobicContact CD1-CD2 3.83Å; L162-L186 HydrophobicContact CD2-CD1 4.3Å; L162-L186 HydrophobicContact CD2-CD2 4.13Å; W167-L186 HydrophobicContact CE3-CB 4Å; W167-L186 HydrophobicContact CH2-CB 3.93Å; W167-L186 HydrophobicContact CZ2-CB 4.49Å; W167-L186 HydrophobicContact CZ3-CB 3.65Å; Y178-L186 HydrophobicContact CD2-CD2 3.65Å; Y178-L186 HydrophobicContact CE2-CD2 4.34Å; Y178-L186 HydrophobicContact CG-CD2 4.08Å; Y178-L186 PolarHBondContact N-O 2.81Å; Y178-L186 PolarHBondContact O-N 3.21Å
187I89.7Confident85.7Confident78 Ų7881.9 Ų81.940%0.443%0.433SS..EExtended strand (participates in β ladder)trans-122.1122.1-176.6-53.9-175.7000107.9I177 V185 T189 F192I177-I187 HydrophobicContact CG2-CD1 4.29Å; I177-I187 HydrophobicContact CG2-CG1 3.95Å; V185-I187 HydrophobicContact CG1-CD1 4.38Å; V185-I187 HydrophobicContact CG1-CG1 3.95Å; I187-T189 PolarHBondContact O-N 2.79Å; I187-F192 HydrophobicContact CD1-CD2 4.46Å; I187-F192 HydrophobicContact CD1-CE2 4.27Å; I187-F192 HydrophobicContact CG2-CB 3.36Å; I187-F192 HydrophobicContact CG2-CD1 4.16Å; I187-F192 HydrophobicContact CG2-CD2 3.55Å; I187-F192 HydrophobicContact CG2-CE2 4.34Å; I187-F192 HydrophobicContact CG2-CG 3.43Å; I187-F192 VanDerWaalsContact CG2-CG 3.43Å
188D84.7Confident83.9Confident7 Ų788.6 Ų88.64%0.03747%0.468CS..EExtended strand (participates in β ladder)trans-80.7115.4167.6-177.1-13.5000108.7V158 F159 H190 L191 F192V158-D188 WeakPolarHBondContact CG1-OD2 3.36Å; F159-D188 HydrophobicContact CE2-CB 4.1Å; F159-D188 WeakPolarHBondContact CE2-OD2 3.19Å; D188-H190 PolarHBondContact O-N 3.06Å; D188-H190 VanDerWaalsContact O-N 3.17Å; D188-H190 WeakPolarHBondContact OD1-CB 3.37Å; D188-H190 IonicContact OD1-CD2 2.81Å; D188-H190 PolarHBondContact OD1-CD2 2.91Å; D188-H190 VanDerWaalsContact OD1-CD2 3.32Å; D188-H190 IonicContact OD1-CG 3.32Å; D188-H190 PolarHBondContact OD1-N 2.89Å; D188-L191 HydrophobicContact CB-CB 4.17Å; D188-L191 HydrophobicContact CB-CD1 4.14Å; D188-L191 HydrophobicContact CB-CG 4.21Å; D188-L191 CarbonylContact O-C 3.46Å; D188-L191 PolarHBondContact O-N 3.37Å; D188-F192 WeakPolarHBondContact O-CB 3.43Å; D188-F192 PolarHBondContact O-N 3.23Å
189T86.3Confident82.1Confident114 Ų11496.7 Ų96.770%0.69950%0.504SS*.EExtended strand (participates in β ladder)trans-60.8-23.5-179.2510000113.2I187I187-T189 PolarHBondContact O-N 2.79Å
190H85.1Confident79.9Confident159 Ų159102 Ų10274%0.73653%0.527SS*.EExtended strand (participates in β ladder)trans-77-27.7176.2-61.9-82.5000112.3D188D188-H190 PolarHBondContact O-N 3.06Å; D188-H190 VanDerWaalsContact O-N 3.17Å; D188-H190 WeakPolarHBondContact OD1-CB 3.37Å; D188-H190 IonicContact OD1-CD2 2.81Å; D188-H190 PolarHBondContact OD1-CD2 2.91Å; D188-H190 VanDerWaalsContact OD1-CD2 3.32Å; D188-H190 IonicContact OD1-CG 3.32Å; D188-H190 PolarHBondContact OD1-N 2.89Å
191L83.2Confident77.5Confident58 Ų58106.7 Ų106.730%0.30457%0.565SS.*EExtended strand (participates in β ladder)trans-102.20-178-58.7177.6000113.3V158 G175 I176 D188V158-L191 HydrophobicContact CG2-CD1 4.29Å; G175-L191 VanDerWaalsContact CA-O 3.26Å; G175-L191 WeakPolarHBondContact CA-O 3.26Å; I176-L191 HydrophobicContact CB-CB 4.3Å; I176-L191 HydrophobicContact CD1-CB 4.38Å; I176-L191 HydrophobicContact CD1-CD1 4.07Å; I176-L191 PolarHBondContact N-O 3.03Å; D188-L191 HydrophobicContact CB-CB 4.17Å; D188-L191 HydrophobicContact CB-CD1 4.14Å; D188-L191 HydrophobicContact CB-CG 4.21Å; D188-L191 CarbonylContact O-C 3.46Å; D188-L191 PolarHBondContact O-N 3.37Å
192F85.9Confident75.2Confident57 Ų57103.4 Ų103.425%0.2558%0.575CS.*EExtended strand (participates in β ladder)trans-115.1113.4-178.7-173.6-89.5000110.8I172 C174 I177 I187 D188 P194I172-F192 HydrophobicContact CD1-CD2 4.36Å; I172-F192 HydrophobicContact CD1-CE2 3.82Å; C174-F192 HydrophobicContact CB-CD2 4.01Å; C174-F192 HydrophobicContact CB-CE1 4.36Å; C174-F192 HydrophobicContact CB-CE2 3.46Å; C174-F192 VanDerWaalsContact CB-CE2 3.46Å; C174-F192 HydrophobicContact CB-CZ 3.66Å; C174-F192 CarbonylContact O-C 3.57Å; C174-F192 WeakPolarHBondContact O-CA 3.4Å; I177-F192 HydrophobicContact CG2-CD2 4.28Å; I177-F192 HydrophobicContact CG2-CE2 4.43Å; I187-F192 HydrophobicContact CD1-CD2 4.46Å; I187-F192 HydrophobicContact CD1-CE2 4.27Å; I187-F192 HydrophobicContact CG2-CB 3.36Å; I187-F192 HydrophobicContact CG2-CD1 4.16Å; I187-F192 HydrophobicContact CG2-CD2 3.55Å; I187-F192 HydrophobicContact CG2-CE2 4.34Å; I187-F192 HydrophobicContact CG2-CG 3.43Å; I187-F192 VanDerWaalsContact CG2-CG 3.43Å; D188-F192 WeakPolarHBondContact O-CB 3.43Å; D188-F192 PolarHBondContact O-N 3.23Å; F192-P194 HydrophobicContact CE1-CB 4.13Å
193K83.3Confident72.9Confident165 Ų16599.7 Ų99.772%0.71758%0.577SS**  trans-117.2108.2173.9-67.4-175.8-179.8-178.20108.1C174 C195C174-K193 CarbonylContact C-O 3.55Å; C174-K193 VanDerWaalsContact CA-O 3.27Å; C174-K193 WeakPolarHBondContact CA-O 3.27Å; C174-K193 WeakPolarHBondContact CB-O 3.49Å; C174-K193 CarbonylContact O-C 3.47Å; C174-K193 PolarHBondContact O-N 3.19Å; K193-C195 PolarHBondContact O-N 3.14Å
194P81.2Confident70.6Confident88 Ų88106.5 Ų106.557%0.57160%0.596SS**  trans-63104.5179.724.4-31.6000109.8F192F192-P194 HydrophobicContact CE1-CB 4.13Å
195C79.8Confident68.1Low80 Ų80111.5 Ų111.554%0.54162%0.616SS.*  trans-97.8-12.6178.764.80000112.6C173 C174 K193C173-C195 PolarHBondContact O-SG 3.38Å; C174-C195 VanDerWaalsContact SG-SG 3.67Å; K193-C195 PolarHBondContact O-N 3.14Å
196C70.1Confident65.6Low58 Ų58113.6 Ų113.639%0.39263%0.631SS.*  trans-103.530.7-170.7-67.80000113.9C173 N198C173-C196 PolarHBondContact SG-SG 2.98Å; C196-N198 PolarHBondContact O-N 3.38Å
197S60Low63.3Low99 Ų99119.8 Ų119.869%0.69266%0.659SS**THydrogen-bonded Turntrans-63.3-7.4-176.4-52.90000115.1
198N54.2Low60.7Low159 Ų159125.2 Ų125.285%0.8568%0.682SS**THydrogen-bonded Turntrans-134.521-174.4-79.3-9.8000116C196C196-N198 PolarHBondContact O-N 3.38Å
199K54.5Low58.6Low181 Ų181133.4 Ų133.479%0.78772%0.721SS**  trans-11620.7-175.2-68.3-164.7178.1-170.40117.1
200K45.4Very low56.2Low215 Ų215131.4 Ų131.494%0.93572%0.723SS**SBendtrans-122.466.4168.7-74-168.7175-170.10111.2
201A42.4Very low54.4Low105 Ų105129.9 Ų129.987%0.86873%0.727SS**SBendtrans-156.613.8163.900000113.2
202A40.4Very low52.8Low103 Ų103134.4 Ų134.485%0.85175%0.746SS**SBendtrans-127.124.7-170.600000114.2
203A40.7Very low51Low98 Ų98137.3 Ų137.381%0.8177%0.771SS**  trans-145.147.4179.300000112.6
204E40.6Very low49.8Very low190 Ų190136 Ų13689%0.88877%0.771SS**  trans-133.7106.4152.7-75.3-175.4162.200105.8
205K41.2Very low48.6Very low196 Ų196137.4 Ų137.485%0.85278%0.78SS**  trans-54.5135.5173.7-87.8177165.6-176.40108.6E207K205-E207 PolarHBondContact O-N 3.1Å; K205-E207 VanDerWaalsContact O-N 3.1Å
206P38Very low47.3Very low125 Ų125141.2 Ų141.281%0.81279%0.793SS**  trans-70.8103.4160.127.8-24.4000106.9E208P206-E208 PolarHBondContact O-N 3.19Å
207E42.2Very low46.6Very low180 Ų180143.6 Ų143.684%0.84181%0.811SS**  trans-71.6106.3160-111.2178.3124.100107.4K205 Q209K205-E207 PolarHBondContact O-N 3.1Å; K205-E207 VanDerWaalsContact O-N 3.1Å; E207-Q209 PolarHBondContact O-N 3.2Å
208E36.5Very low45.8Very low192 Ų192144.7 Ų144.790%0.89781%0.814SS**  trans-56.2101.1170.6-168.4-177.313600110.1P206P206-E208 PolarHBondContact O-N 3.19Å
209Q39.5Very low45.5Very low180 Ų180146 Ų14684%0.84181%0.814SS**  trans-130.898.4163-96.4171.9-1000108E207E207-Q209 PolarHBondContact O-N 3.2Å
210G35.6Very low45.1Very low72 Ų72145.5 Ų145.574%0.74282%0.815SS**PPolyproline II helixtrans-68.2148.2-177.200000113
211P47.3Very low45.2Very low127 Ų127151.1 Ų151.183%0.82583%0.831SS**PPolyproline II helixtrans-83.5124.4160.98.210.3000109.3
212E49.9Very low45.4Very low152 Ų152153.4 Ų153.471%0.7183%0.829SS**PPolyproline II helixtrans-48.6130170.5-165.6-153.2162.200112.5
213P48.7Very low45.6Very low118 Ų118156.1 Ų156.177%0.76683%0.828SS**  trans-85.9114.3169.329.3-23.2000110
214L57.3Low45.9Very low139 Ų139159.3 Ų159.373%0.72883%0.829SS**  trans-60.6138.8172.7-68171.4000111.1I216L214-I216 PolarHBondContact O-N 3.26Å
215P56.3Low46.2Very low117 Ų117157.5 Ų157.576%0.7683%0.825SS**  trans-76.9125.7-175.830-32000111.2S217P215-S217 PolarHBondContact O-N 3.47Å
216I51.5Low46.5Very low159 Ų159155.1 Ų155.182%0.81582%0.823SS**  trans-71.1108.9165.3-65.9171.9000107.1L214 T218L214-I216 PolarHBondContact O-N 3.26Å; I216-T218 PolarHBondContact O-N 3.36Å
217S56Low47.1Very low109 Ų109157.1 Ų157.176%0.76282%0.824SS**  trans-80.2103.8168.4-1720000109P215P215-S217 PolarHBondContact O-N 3.47Å
218T44.5Very low47.4Very low122 Ų122155.4 Ų155.475%0.74882%0.823SS**  trans-60.6127156.836.90000109.8I216I216-T218 PolarHBondContact O-N 3.36Å
219Q47.9Very low48.3Very low185 Ų185152.6 Ų152.686%0.86482%0.817SS**  trans-144127.6148.1-157.8168.3-18.200110.3
220E46Very low49Very low172 Ų172150.3 Ų150.380%0.80482%0.815SS**  trans-69.2140.4-176-55.9173.8105.700111.6
221W47.2Very low50.2Low332 Ų332157.5 Ų157.5100%1.25882%0.822SS**  176.90124.9-97.243.4000108.8

Retrieved 221 of 221 residues in 34.6 ms (Link to these results)

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