A0A096MRB7_PAPAN Loading...

SIN3-HDAC complex associated factor

AlphaFold DB (Q9NP50), UniProt , Accession A0A096MRB7, Species PAPAN (Papio anubis, Olive baboon), 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 45 ms (Link to these results)

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