X5M5P2_CAEEL Loading...

Chitin-binding type-2 domain-containing protein

AlphaFold DB , UniProt , Accession X5M5P2, Species CAEEL (Caenorhabditis elegans), Gene ule-1, Length 134 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
1M61.4Low72.3Confident133 Ų13392.5 Ų92.566%0.65553%0.528SS*.  0143.3082.8-175.3103.600107.4K14 R15 Y16 F23M1-K14 WeakPolarHBondContact SD-CE 3.46Å; M1-R15 CarbonylContact C-O 3.54Å; M1-R15 VanDerWaalsContact CA-O 3.31Å; M1-R15 WeakPolarHBondContact CA-O 3.36Å; M1-Y16 HydrophobicContact CB-CD1 4.37Å; M1-F23 VanDerWaalsContact O-CD1 3.32Å; M1-F23 WeakPolarHBondContact O-CD1 2.98Å
2F73.1Confident72.4Confident41 Ų4199.1 Ų99.118%0.1854%0.541CS..EExtended strand (participates in β ladder)trans-139.4157.6176.865.3-79.9000110.5E4 R15 F23 C30F2-E4 HydrophobicContact CD2-CG 3.75Å; F2-E4 HydrophobicContact CE2-CG 3.49Å; F2-E4 VanDerWaalsContact CE2-CG 3.49Å; F2-R15 HydrophobicContact CD1-CB 4.21Å; F2-R15 HydrophobicContact CD2-CB 4.46Å; F2-R15 HydrophobicContact CE1-CB 3.74Å; F2-R15 HydrophobicContact CE2-CB 4.06Å; F2-R15 HydrophobicContact CZ-CB 3.67Å; F2-R15 HydrophobicContact CZ-CG 4.45Å; F2-R15 PolarHBondContact N-O 3.45Å; F2-R15 PolarHBondContact O-N 3.06Å; F2-F23 HydrophobicContact CB-CD1 3.94Å; F2-F23 HydrophobicContact CB-CD2 3.5Å; F2-F23 HydrophobicContact CB-CE1 3.76Å; F2-F23 HydrophobicContact CB-CE2 3.31Å; F2-F23 HydrophobicContact CB-CG 3.8Å; F2-F23 HydrophobicContact CB-CZ 3.46Å; F2-F23 VanDerWaalsContact CB-CZ 3.46Å; F2-F23 HydrophobicContact CD1-CD2 4.05Å; F2-F23 HydrophobicContact CD1-CE2 4.4Å; F2-F23 HydrophobicContact CD2-CE2 4.45Å; F2-F23 AromaticContact CG-CD2 3.95Å; F2-F23 HydrophobicContact CG-CD2 3.95Å; F2-F23 AromaticContact CG-CE2 3.86Å; F2-F23 HydrophobicContact CG-CE2 3.86Å; F2-F23 HydrophobicContact CG-CZ 4.43Å; F2-C30 VanDerWaalsContact CE1-SG 3.54Å
3L70.8Confident72.8Confident116 Ų11696.3 Ų96.361%0.60752%0.524SS*.EExtended strand (participates in β ladder)trans-109.3120.9-177.1-68.6161.9000107.5Y12 K14L3-Y12 HydrophobicContact CB-CD1 4.24Å; L3-K14 HydrophobicContact CD2-CB 4.24Å
4E74.3Confident72.9Confident74 Ų7497.2 Ų97.235%0.34652%0.52SS..EExtended strand (participates in β ladder)trans-102.6144171-67.8-173.613200109.4F2 S6 Y12 I13 R15F2-E4 HydrophobicContact CD2-CG 3.75Å; F2-E4 HydrophobicContact CE2-CG 3.49Å; F2-E4 VanDerWaalsContact CE2-CG 3.49Å; E4-S6 PolarHBondContact O-N 3.26Å; E4-Y12 CarbonylContact O-C 3.43Å; E4-Y12 VanDerWaalsContact O-CA 3.3Å; E4-Y12 WeakPolarHBondContact O-CA 3.3Å; E4-I13 PolarHBondContact N-O 3.31Å; E4-I13 PolarHBondContact O-N 3.15Å; E4-R15 WeakPolarHBondContact OE2-CD 3.5Å; E4-R15 IonicContact OE2-CZ 3.34Å; E4-R15 IonicContact OE2-NE 2.65Å; E4-R15 PolarHBondContact OE2-NE 3.35Å; E4-R15 IonicContact OE2-NH2 3.76Å
5C66.1Low73.1Confident82 Ų8299.3 Ų99.355%0.55452%0.518SS*.EExtended strand (participates in β ladder)trans-71.6130.5171.9-159.80000108.9
6S77.1Confident73.5Confident12 Ų12103 Ų1038%0.08452%0.524CS..PPolyproline II helixtrans-60.9149.7170.5-174.30000109.9E4 D8 G9 E11E4-S6 PolarHBondContact O-N 3.26Å; S6-D8 PolarHBondContact O-N 3.2Å; S6-D8 VanDerWaalsContact O-N 3.07Å; S6-G9 WeakPolarHBondContact O-CA 3.15Å; S6-G9 PolarHBondContact O-N 3.15Å; S6-E11 VanDerWaalsContact CB-O 3.24Å; S6-E11 WeakPolarHBondContact CB-O 3.24Å; S6-E11 PolarHBondContact N-O 2.85Å
7T72.2Confident73.6Confident142 Ų14298.4 Ų98.487%0.87150%0.503SS*.THydrogen-bonded Turntrans-56.9-25.4-178.836.70000113.2
8D78Confident73.9Confident126 Ų126101.8 Ų101.867%0.67452%0.517SS*.THydrogen-bonded Turntrans-89.1-3.4178.2-58.6-86.5000113.1S6 T10S6-D8 PolarHBondContact O-N 3.2Å; S6-D8 VanDerWaalsContact O-N 3.07Å; D8-T10 PolarHBondContact O-N 3.07Å; D8-T10 VanDerWaalsContact O-N 3.15Å
9G70.7Confident73.4Confident55 Ų55102.6 Ų102.657%0.56753%0.53SS*.SBendtrans70.34.2176.700000115.2S6S6-G9 WeakPolarHBondContact O-CA 3.15Å; S6-G9 PolarHBondContact O-N 3.15Å
10T74.9Confident73.2Confident117 Ų117103.8 Ų103.872%0.71854%0.537SS*.SBendtrans-91.9-19.7-172.750.30000114.1D8D8-T10 PolarHBondContact O-N 3.07Å; D8-T10 VanDerWaalsContact O-N 3.15Å
11E76.4Confident73.2Confident119 Ų119100 Ų10056%0.55652%0.521SS*.  trans-148.4157.2-175.768-175.6161.700113.2S6S6-E11 VanDerWaalsContact CB-O 3.24Å; S6-E11 WeakPolarHBondContact CB-O 3.24Å; S6-E11 PolarHBondContact N-O 2.85Å
12Y73.9Confident74.1Confident172 Ų17297 Ų9768%0.67551%0.51SS*.EExtended strand (participates in β ladder)trans-98.9116.6173.2-68.1-81.5000110.4L3 E4 K14L3-Y12 HydrophobicContact CB-CD1 4.24Å; E4-Y12 CarbonylContact O-C 3.43Å; E4-Y12 VanDerWaalsContact O-CA 3.3Å; E4-Y12 WeakPolarHBondContact O-CA 3.3Å; Y12-K14 PolarHBondContact O-N 3.49Å
13I76.9Confident74.3Confident63 Ų6396.8 Ų96.832%0.32351%0.509SS..EExtended strand (participates in β ladder)trans-78.7114.9176.6-56170.6000108.3E4 R15E4-I13 PolarHBondContact N-O 3.31Å; E4-I13 PolarHBondContact O-N 3.15Å; I13-R15 HydrophobicContact CG2-CG 4.18Å; I13-R15 PolarHBondContact O-N 2.96Å
14K74.5Confident74.6Confident109 Ų10993.3 Ų93.347%0.47449%0.493SS..EExtended strand (participates in β ladder)trans-77.1109.3176.3-171.4-179.7-172.7177.90110M1 L3 Y12 Y16M1-K14 WeakPolarHBondContact SD-CE 3.46Å; L3-K14 HydrophobicContact CD2-CB 4.24Å; Y12-K14 PolarHBondContact O-N 3.49Å; K14-Y16 HydrophobicContact CD-CE2 4.34Å; K14-Y16 VanDerWaalsContact CE-OH 3.31Å; K14-Y16 WeakPolarHBondContact CE-OH 3.45Å; K14-Y16 HydrophobicContact CG-CE2 4.29Å; K14-Y16 PolarHBondContact NZ-OH 2.76Å
15R76.9Confident74.4Confident128 Ų12897.4 Ų97.448%0.48351%0.512SS..EExtended strand (participates in β ladder)trans-104.6142.5173.6-64.4-150.2-171.3-152.10.7112.1M1 F2 E4 I13M1-R15 CarbonylContact C-O 3.54Å; M1-R15 VanDerWaalsContact CA-O 3.31Å; M1-R15 WeakPolarHBondContact CA-O 3.36Å; F2-R15 HydrophobicContact CD1-CB 4.21Å; F2-R15 HydrophobicContact CD2-CB 4.46Å; F2-R15 HydrophobicContact CE1-CB 3.74Å; F2-R15 HydrophobicContact CE2-CB 4.06Å; F2-R15 HydrophobicContact CZ-CB 3.67Å; F2-R15 HydrophobicContact CZ-CG 4.45Å; F2-R15 PolarHBondContact N-O 3.45Å; F2-R15 PolarHBondContact O-N 3.06Å; E4-R15 WeakPolarHBondContact OE2-CD 3.5Å; E4-R15 IonicContact OE2-CZ 3.34Å; E4-R15 IonicContact OE2-NE 2.65Å; E4-R15 PolarHBondContact OE2-NE 3.35Å; E4-R15 IonicContact OE2-NH2 3.76Å; I13-R15 HydrophobicContact CG2-CG 4.18Å; I13-R15 PolarHBondContact O-N 2.96Å
16Y79.3Confident74.6Confident159 Ų159104.5 Ų104.562%0.62453%0.527SS*.PPolyproline II helixtrans-98.9141.5173.6-63.5-93.2000108.2M1 K14M1-Y16 HydrophobicContact CB-CD1 4.37Å; K14-Y16 HydrophobicContact CD-CE2 4.34Å; K14-Y16 VanDerWaalsContact CE-OH 3.31Å; K14-Y16 WeakPolarHBondContact CE-OH 3.45Å; K14-Y16 HydrophobicContact CG-CE2 4.29Å; K14-Y16 PolarHBondContact NZ-OH 2.76Å
17C75.6Confident74Confident24 Ų24109.2 Ų109.216%0.16255%0.547CS..PPolyproline II helixtrans-64.6157.8169.6-61.80000109.1A21 C30C17-A21 HydrophobicContact CB-CB 3.93Å; C17-A21 VanDerWaalsContact CB-O 3.27Å; C17-A21 WeakPolarHBondContact CB-O 2.9Å; C17-C30 VanDerWaalsContact CA-SG 3.53Å; C17-C30 HydrophobicContact CB-CB 3.74Å; C17-C30 WeakPolarHBondContact CB-SG 3.26Å; C17-C30 WeakPolarHBondContact SG-CB 3.24Å; C17-C30 CovalentContact SG-SG 2.04Å; C17-C30 PolarHBondContact SG-SG 3.28Å
18Q77.4Confident74.1Confident161 Ų161108.2 Ų108.275%0.75254%0.537SS*.PPolyproline II helixtrans-55.3154169-70.4-176-69.800110.4D20 A21Q18-D20 PolarHBondContact O-N 3.19Å; Q18-A21 PolarHBondContact O-N 2.63Å
19P66.1Low73.6Confident117 Ų117104.6 Ų104.676%0.7652%0.517SS*.THydrogen-bonded Turntrans-51.7137.9173.321-31.3000109.7A21P19-A21 VanDerWaalsContact C-N 3.35Å; P19-A21 PolarHBondContact O-N 2.93Å
20D68.6Low73.9Confident125 Ų125104 Ų10467%0.66850%0.503SS*.THydrogen-bonded Turntrans66.725.7-174.7-48.9-52.6000115.9Q18 A32 I33Q18-D20 PolarHBondContact O-N 3.19Å; D20-A32 CarbonylContact O-C 3.52Å; D20-A32 WeakPolarHBondContact O-CA 3.26Å; D20-I33 HydrophobicContact CB-CG1 4.35Å; D20-I33 WeakPolarHBondContact O-CG1 3.09Å; D20-I33 PolarHBondContact O-N 3.07Å
21A73.1Confident74.1Confident26 Ų26100.9 Ų100.922%0.21548%0.484CS..EExtended strand (participates in β ladder)trans-126139.3168.700000113.2C17 Q18 P19 C30 V31C17-A21 HydrophobicContact CB-CB 3.93Å; C17-A21 VanDerWaalsContact CB-O 3.27Å; C17-A21 WeakPolarHBondContact CB-O 2.9Å; Q18-A21 PolarHBondContact O-N 2.63Å; P19-A21 VanDerWaalsContact C-N 3.35Å; P19-A21 PolarHBondContact O-N 2.93Å; A21-C30 HydrophobicContact CB-CB 4.26Å; A21-V31 CarbonylContact C-O 3.54Å; A21-V31 WeakPolarHBondContact CA-O 3.22Å; A21-V31 WeakPolarHBondContact CB-O 2.9Å
22V79.6Confident73.9Confident69 Ų6998.7 Ų98.742%0.41849%0.486SS..EExtended strand (participates in β ladder)trans-110.3136.2178.1171.90000109.8V24 C30 V31 I33V22-V24 PolarHBondContact O-N 3.23Å; V22-C30 CarbonylContact O-C 3.6Å; V22-C30 WeakPolarHBondContact O-CA 3.49Å; V22-V31 PolarHBondContact N-O 3.41Å; V22-V31 PolarHBondContact O-N 2.89Å; V22-I33 HydrophobicContact CB-CG2 3.91Å; V22-I33 HydrophobicContact CG2-CB 4.42Å; V22-I33 HydrophobicContact CG2-CD1 4.07Å; V22-I33 HydrophobicContact CG2-CG1 4.24Å; V22-I33 HydrophobicContact CG2-CG2 3.35Å
23F77.3Confident73.4Confident36 Ų3695 Ų9516%0.15848%0.477CS..EExtended strand (participates in β ladder)trans-76.2116.4174.2-178.4-114.9000109.8M1 F2 Q25 N28M1-F23 VanDerWaalsContact O-CD1 3.32Å; M1-F23 WeakPolarHBondContact O-CD1 2.98Å; F2-F23 HydrophobicContact CB-CD1 3.94Å; F2-F23 HydrophobicContact CB-CD2 3.5Å; F2-F23 HydrophobicContact CB-CE1 3.76Å; F2-F23 HydrophobicContact CB-CE2 3.31Å; F2-F23 HydrophobicContact CB-CG 3.8Å; F2-F23 HydrophobicContact CB-CZ 3.46Å; F2-F23 VanDerWaalsContact CB-CZ 3.46Å; F2-F23 HydrophobicContact CD1-CD2 4.05Å; F2-F23 HydrophobicContact CD1-CE2 4.4Å; F2-F23 HydrophobicContact CD2-CE2 4.45Å; F2-F23 AromaticContact CG-CD2 3.95Å; F2-F23 HydrophobicContact CG-CD2 3.95Å; F2-F23 AromaticContact CG-CE2 3.86Å; F2-F23 HydrophobicContact CG-CE2 3.86Å; F2-F23 HydrophobicContact CG-CZ 4.43Å; F23-Q25 HydrophobicContact CD1-CG 3.96Å; F23-Q25 HydrophobicContact CE1-CB 4.48Å; F23-Q25 HydrophobicContact CE1-CG 3.74Å; F23-N28 VanDerWaalsContact CE2-C 3.43Å
24V77.6Confident72.5Confident44 Ų4499.1 Ų99.127%0.26750%0.495SS..EExtended strand (participates in β ladder)trans-96.9115173.4-1570000108.4V22 R26 E27 N28 M29 V31V22-V24 PolarHBondContact O-N 3.23Å; V24-R26 VanDerWaalsContact C-N 3.29Å; V24-R26 PolarHBondContact O-N 2.74Å; V24-E27 VanDerWaalsContact CB-OE2 3.31Å; V24-E27 WeakPolarHBondContact CB-OE2 3.35Å; V24-E27 WeakPolarHBondContact CG1-OE2 3.18Å; V24-E27 PolarHBondContact O-N 3.39Å; V24-N28 WeakPolarHBondContact O-CA 3.3Å; V24-N28 PolarHBondContact O-N 2.85Å; V24-M29 PolarHBondContact N-O 2.85Å; V24-M29 PolarHBondContact O-N 3.14Å; V24-V31 HydrophobicContact CG2-CB 4.2Å; V24-V31 HydrophobicContact CG2-CG1 3.8Å; V24-V31 HydrophobicContact CG2-CG2 3.35Å
25Q70.4Confident71.4Confident159 Ų159101 Ų10174%0.74352%0.516SS*.THydrogen-bonded Turntrans-67.3-28.2-175-70.4177.8-29.400113.1F23 N28F23-Q25 HydrophobicContact CD1-CG 3.96Å; F23-Q25 HydrophobicContact CE1-CB 4.48Å; F23-Q25 HydrophobicContact CE1-CG 3.74Å; Q25-N28 PolarHBondContact O-N 3.49Å
26R70.2Confident69.9Low232 Ų23299.8 Ų99.888%0.87552%0.523SS*.THydrogen-bonded Turntrans-70.2-37.9-179-72.7180179.2-118.80.3112.1V24V24-R26 VanDerWaalsContact C-N 3.29Å; V24-R26 PolarHBondContact O-N 2.74Å
27E65.6Low68.6Low110 Ų110103.1 Ų103.151%0.51454%0.536SS..THydrogen-bonded Turntrans-96.3-2178.1-62.471.8-15800111.6V24 M29V24-E27 VanDerWaalsContact CB-OE2 3.31Å; V24-E27 WeakPolarHBondContact CB-OE2 3.35Å; V24-E27 WeakPolarHBondContact CG1-OE2 3.18Å; V24-E27 PolarHBondContact O-N 3.39Å; E27-M29 HydrophobicContact CB-CG 3.83Å; E27-M29 HydrophobicContact CB-SD 4.37Å; E27-M29 PolarHBondContact O-N 3.26Å
28N73.2Confident67.1Low122 Ų122111.4 Ų111.465%0.65256%0.564SS**THydrogen-bonded Turntrans49.538.3-179.8-149.775.7000113.3F23 V24 Q25F23-N28 VanDerWaalsContact CE2-C 3.43Å; V24-N28 WeakPolarHBondContact O-CA 3.3Å; V24-N28 PolarHBondContact O-N 2.85Å; Q25-N28 PolarHBondContact O-N 3.49Å
29M67.4Low65.8Low50 Ų50109.9 Ų109.925%0.24657%0.568CS.*EExtended strand (participates in β ladder)trans-147.9160.9-175.366.3178.5-101.200113.9V24 E27 V31 Y51V24-M29 PolarHBondContact N-O 2.85Å; V24-M29 PolarHBondContact O-N 3.14Å; E27-M29 HydrophobicContact CB-CG 3.83Å; E27-M29 HydrophobicContact CB-SD 4.37Å; E27-M29 PolarHBondContact O-N 3.26Å; M29-V31 HydrophobicContact CE-CG1 3.89Å; M29-V31 HydrophobicContact CG-CG1 4.33Å; M29-Y51 HydrophobicContact CE-CD2 4.24Å; M29-Y51 HydrophobicContact SD-CD2 4.2Å
30C77Confident64.5Low41 Ų41108.6 Ų108.628%0.27756%0.558SS.*EExtended strand (participates in β ladder)trans-83.2127.3172.3-62.60000110.5F2 C17 A21 V22F2-C30 VanDerWaalsContact CE1-SG 3.54Å; C17-C30 VanDerWaalsContact CA-SG 3.53Å; C17-C30 HydrophobicContact CB-CB 3.74Å; C17-C30 WeakPolarHBondContact CB-SG 3.26Å; C17-C30 WeakPolarHBondContact SG-CB 3.24Å; C17-C30 CovalentContact SG-SG 2.04Å; C17-C30 PolarHBondContact SG-SG 3.28Å; A21-C30 HydrophobicContact CB-CB 4.26Å; V22-C30 CarbonylContact O-C 3.6Å; V22-C30 WeakPolarHBondContact O-CA 3.49Å
31V78.5Confident63.3Low52 Ų52114.2 Ų114.232%0.31557%0.57SS.*EExtended strand (participates in β ladder)trans-115.4143.1174.5-54.90000110.1A21 V22 V24 M29 I33A21-V31 CarbonylContact C-O 3.54Å; A21-V31 WeakPolarHBondContact CA-O 3.22Å; A21-V31 WeakPolarHBondContact CB-O 2.9Å; V22-V31 PolarHBondContact N-O 3.41Å; V22-V31 PolarHBondContact O-N 2.89Å; V24-V31 HydrophobicContact CG2-CB 4.2Å; V24-V31 HydrophobicContact CG2-CG1 3.8Å; V24-V31 HydrophobicContact CG2-CG2 3.35Å; M29-V31 HydrophobicContact CE-CG1 3.89Å; M29-V31 HydrophobicContact CG-CG1 4.33Å; V31-I33 PolarHBondContact O-N 3.14Å
32A73.5Confident61.7Low73 Ų73118 Ų11860%0.60359%0.59SS**EExtended strand (participates in β ladder)trans-68.4128.6177.800000111.2D20 Q34D20-A32 CarbonylContact O-C 3.52Å; D20-A32 WeakPolarHBondContact O-CA 3.26Å; A32-Q34 VanDerWaalsContact C-N 3.29Å; A32-Q34 PolarHBondContact O-N 3.38Å; A32-Q34 VanDerWaalsContact O-N 3.1Å
33I63.4Low59.6Low95 Ų95125.6 Ų125.649%0.48761%0.611SS.*  trans-83.871.4172.639.9165.7000109.7D20 V22 V31D20-I33 HydrophobicContact CB-CG1 4.35Å; D20-I33 WeakPolarHBondContact O-CG1 3.09Å; D20-I33 PolarHBondContact O-N 3.07Å; V22-I33 HydrophobicContact CB-CG2 3.91Å; V22-I33 HydrophobicContact CG2-CB 4.42Å; V22-I33 HydrophobicContact CG2-CD1 4.07Å; V22-I33 HydrophobicContact CG2-CG1 4.24Å; V22-I33 HydrophobicContact CG2-CG2 3.35Å; V31-I33 PolarHBondContact O-N 3.14Å
34Q57.2Low58Low150 Ų150128.6 Ų128.670%0.70163%0.634SS**  trans-79.3123.1162.7-66.6-122-22.600108.5A32 T36A32-Q34 VanDerWaalsContact C-N 3.29Å; A32-Q34 PolarHBondContact O-N 3.38Å; A32-Q34 VanDerWaalsContact O-N 3.1Å; Q34-T36 PolarHBondContact O-N 1.94Å
35T50.8Low56.3Low148 Ų148133.3 Ų133.391%0.90866%0.664SS**SBendtrans-64.115.6-175.241.60000115.4
36T46.1Very low55Low103 Ų103130.2 Ų130.263%0.63266%0.656SS**  trans-134.448-176.859.60000112.8Q34 R38Q34-T36 PolarHBondContact O-N 1.94Å; T36-R38 PolarHBondContact O-N 2.79Å
37Y52.6Low53.6Low228 Ų228123.9 Ų123.989%0.89464%0.643SS**  trans-71.857.3160.3-122.1-90.6000110.6
38R43.1Very low52.6Low199 Ų199121.2 Ų121.275%0.75163%0.634SS**  trans-80.9122.8157.6-129177.3-171.4-95.30.5104.6T36 T40T36-R38 PolarHBondContact O-N 2.79Å; R38-T40 PolarHBondContact O-N 2.85Å; R38-T40 PolarHBondContact O-OG1 2.77Å
39P50.5Low51.6Low129 Ų129116.1 Ų116.184%0.83861%0.607SS**  trans-74.168.2173.231.9-33.3000108.5R41P39-R41 PolarHBondContact O-N 3.24Å
40T38.1Very low51.1Low90 Ų90120.1 Ų120.155%0.55264%0.637SS**  trans-78.2115.1162.222.10000106.8R38 T42R38-T40 PolarHBondContact O-N 2.85Å; R38-T40 PolarHBondContact O-OG1 2.77Å; T40-T42 PolarHBondContact O-N 2.77Å; T40-T42 PolarHBondContact O-OG1 3.09Å
41R44.7Very low50.3Low243 Ų243124.4 Ų124.492%0.91765%0.648SS**  trans-68.764.2173.9-173.8178.1149-142.3-4.4110.1P39P39-R41 PolarHBondContact O-N 3.24Å
42T38.3Very low50Low105 Ų105123.9 Ų123.964%0.64464%0.641SS**  trans-117.2106.416543.20000104.7T40 P44T40-T42 PolarHBondContact O-N 2.77Å; T40-T42 PolarHBondContact O-OG1 3.09Å; T42-P44 WeakPolarHBondContact O-CD 3.41Å; T42-P44 VanDerWaalsContact O-N 3.15Å
43W35.6Very low50.2Low228 Ų228122.1 Ų122.186%0.86463%0.63SS**  trans-49119.8175.4-72.888.5000109T45W43-T45 PolarHBondContact O-N 3.11Å; W43-T45 VanDerWaalsContact O-N 3.12Å
44P45Very low51Low99 Ų99122.3 Ų122.364%0.64365%0.646SS**  trans-64.2117.8170.225.2-29000106.8T42 T46T42-P44 WeakPolarHBondContact O-CD 3.41Å; T42-P44 VanDerWaalsContact O-N 3.15Å; P44-T46 PolarHBondContact O-N 3.44Å
45T40.4Very low52.3Low144 Ų144116.1 Ų116.188%0.88362%0.619SS**SBendtrans-70.919.2173.2-25.90000112.3W43W43-T45 PolarHBondContact O-N 3.11Å; W43-T45 VanDerWaalsContact O-N 3.12Å
46T43.5Very low53.9Low94 Ų94117 Ų11758%0.57761%0.61SS**  trans-10590.2168.6-3.60000106.6P44 T48P44-T46 PolarHBondContact O-N 3.44Å; T46-T48 PolarHBondContact O-N 2.76Å; T46-T48 PolarHBondContact O-OG1 2.8Å
47T41.4Very low56Low98 Ų98117.8 Ų117.860%0.60161%0.607SS**  trans-68.360.9169.2-47.30000109.4
48T43.7Very low57.8Low54 Ų54109 Ų10933%0.33158%0.579SS.*  trans-96.4122.6167.5-190000103.2T46 G53T46-T48 PolarHBondContact O-N 2.76Å; T46-T48 PolarHBondContact O-OG1 2.8Å; T48-G53 WeakPolarHBondContact CG2-O 3.46Å
49T52.9Low59.9Low15 Ų15103.9 Ų103.99%0.09258%0.579CS.*  trans-54.8128.3157.848.90000106.2Y51 Y52 Y75 W82T49-Y51 PolarHBondContact O-N 3.02Å; T49-Y52 PolarHBondContact O-N 3.11Å; T49-Y52 WeakPolarHBondContact OG1-CB 3.46Å; T49-Y52 VanDerWaalsContact OG1-CD2 3.3Å; T49-Y52 WeakPolarHBondContact OG1-CD2 3.5Å; T49-Y75 HydrophobicContact CG2-CD1 3.51Å; T49-Y75 HydrophobicContact CG2-CD2 3.91Å; T49-Y75 HydrophobicContact CG2-CE1 3.18Å; T49-Y75 HydrophobicContact CG2-CE2 3.6Å; T49-Y75 HydrophobicContact CG2-CG 3.86Å; T49-W82 HydrophobicContact CG2-CB 4.29Å
50P57.8Low61.7Low134 Ų13499 Ų9987%0.8755%0.553SS**THydrogen-bonded Turntrans-62.3-3.4-173.722.3-32.2000113.3
51Y59.2Low63.9Low131 Ų13199.5 Ų99.551%0.51455%0.548SS..THydrogen-bonded Turntrans-103.9-31-176.6-176.1-105.9000114.5M29 T49M29-Y51 HydrophobicContact CE-CD2 4.24Å; M29-Y51 HydrophobicContact SD-CD2 4.2Å; T49-Y51 PolarHBondContact O-N 3.02Å
52Y72Confident65.9Low42 Ų4293.5 Ų93.517%0.16553%0.534CS..THydrogen-bonded Turntrans-108-2.6-170.6-62.2-63000115.3T49 K65 P66 Y75 W82T49-Y52 PolarHBondContact O-N 3.11Å; T49-Y52 WeakPolarHBondContact OG1-CB 3.46Å; T49-Y52 VanDerWaalsContact OG1-CD2 3.3Å; T49-Y52 WeakPolarHBondContact OG1-CD2 3.5Å; Y52-K65 HydrophobicContact CD1-CB 4.02Å; Y52-K65 HydrophobicContact CD1-CD 3.61Å; Y52-K65 HydrophobicContact CD1-CG 3.6Å; Y52-K65 HydrophobicContact CD2-CB 3.76Å; Y52-K65 HydrophobicContact CD2-CG 4.06Å; Y52-K65 HydrophobicContact CE1-CB 3.75Å; Y52-K65 HydrophobicContact CE1-CD 3.47Å; Y52-K65 VanDerWaalsContact CE1-CD 3.47Å; Y52-K65 HydrophobicContact CE1-CG 3.71Å; Y52-K65 HydrophobicContact CE2-CB 3.54Å; Y52-K65 HydrophobicContact CE2-CG 4.22Å; Y52-K65 HydrophobicContact CG-CB 4.02Å; Y52-K65 HydrophobicContact CG-CD 4.32Å; Y52-K65 HydrophobicContact CG-CG 3.79Å; Y52-P66 WeakPolarHBondContact CE2-O 3.2Å; Y52-P66 VanDerWaalsContact OH-CD 3.29Å; Y52-P66 WeakPolarHBondContact OH-CD 3Å; Y52-P66 WeakPolarHBondContact OH-CG 3.36Å; Y52-P66 PolarHBondContact OH-O 3.24Å; Y52-Y75 HydrophobicContact CD2-CD2 4.42Å; Y52-Y75 HydrophobicContact CE2-CD2 4.13Å; Y52-W82 PolarHBondContact O-NE1 2.94Å
53G78Confident68.2Low36 Ų3688.5 Ų88.537%0.37150%0.504SS..  trans58-155.7179.600000113.3T48 W82T48-G53 WeakPolarHBondContact CG2-O 3.46Å; G53-W82 PolarHBondContact O-NE1 2.93Å
54A80.4Confident70.8Confident99 Ų9980 Ų8082%0.81847%0.472SS*.SBendtrans-69.2152.717400000111.6
55C83.4Confident72.8Confident20 Ų2077.3 Ų77.314%0.13545%0.45CS..  trans-126.5161.5-175.674.20000113.1C77 G80 L81 W82C55-C77 HydrophobicContact CB-CB 3.66Å; C55-C77 WeakPolarHBondContact CB-SG 3.29Å; C55-C77 WeakPolarHBondContact SG-CA 3.43Å; C55-C77 WeakPolarHBondContact SG-CB 3.33Å; C55-C77 CovalentContact SG-SG 2.03Å; C55-C77 PolarHBondContact SG-SG 3.24Å; C55-G80 PolarHBondContact SG-O 2.96Å; C55-L81 PolarHBondContact SG-N 3.38Å; C55-L81 VanDerWaalsContact SG-N 3.39Å; C55-W82 HydrophobicContact CB-CD2 3.73Å; C55-W82 HydrophobicContact CB-CE3 4.11Å; C55-W82 HydrophobicContact CB-CG 4.37Å; C55-W82 HydrophobicContact CB-CH2 3.65Å; C55-W82 HydrophobicContact CB-CZ2 3.22Å; C55-W82 HydrophobicContact CB-CZ3 4.09Å
56K84.5Confident75Confident167 Ų16772.2 Ų72.273%0.72642%0.42SS*.  trans-122132.2171.9-174.9177.7179.6-177.50109.2S58 C77K56-S58 PolarHBondContact O-N 2.86Å; K56-C77 PolarHBondContact N-SG 3.29Å; K56-C77 VanDerWaalsContact N-SG 3.41Å
57E90.4Very high76.9Confident118 Ų11868.4 Ų68.455%0.55140%0.396SS*.  trans-61.5123.2176.2-64.4179.4110.100109.7C77 A78 S79E57-C77 HydrophobicContact CG-CB 4.43Å; E57-A78 WeakPolarHBondContact OE1-CA 3.48Å; E57-S79 PolarHBondContact OE1-N 3.18Å
58S90.1Very high78.7Confident44 Ų4468 Ų6831%0.30839%0.393SS..  trans-157.3158.8174.276.90000109.8K56 G60 G63 Y64K56-S58 PolarHBondContact O-N 2.86Å; S58-G60 PolarHBondContact O-N 3.42Å; S58-G60 PolarHBondContact OG-N 2.93Å; S58-G63 WeakPolarHBondContact O-CA 3.23Å; S58-G63 WeakPolarHBondContact OG-CA 3.22Å; S58-G63 PolarHBondContact OG-N 2.65Å; S58-Y64 WeakPolarHBondContact O-CE2 3.32Å
59A87.7Confident80.3Confident91 Ų9175.3 Ų75.375%0.75242%0.416SS*.SBendtrans-77.7-3.1171.800000113
60G88.1Confident81.6Confident28 Ų2877.8 Ų77.829%0.28943%0.428SS..SBendtrans-106.8-167.9-172.900000113.6S58 D62 G63 Y64 L98S58-G60 PolarHBondContact O-N 3.42Å; S58-G60 PolarHBondContact OG-N 2.93Å; G60-D62 PolarHBondContact O-N 3.12Å; G60-G63 PolarHBondContact O-N 3.39Å; G60-Y64 PolarHBondContact O-N 2.83Å; G60-L98 VanDerWaalsContact C-CD1 3.42Å
61H85Confident82.9Confident99 Ų9973.4 Ų73.446%0.45840%0.401SS..THydrogen-bonded Turntrans-59.7-20179.8-70.8-81.6000113.7G63 K65 Q95H61-G63 VanDerWaalsContact C-N 3.34Å; H61-K65 PolarHBondContact O-NZ 3.3Å; H61-Q95 PolarHBondContact CE1-O 3.47Å; H61-Q95 PolarHBondContact ND1-NE2 2.78Å
62D85.7Confident84.4Confident117 Ų11770.8 Ų70.863%0.62639%0.392SS*.THydrogen-bonded Turntrans-73.8-27.1175.9-64.7-33.5000112.7G60 W82G60-D62 PolarHBondContact O-N 3.12Å; D62-W82 VanDerWaalsContact O-CH2 3.29Å; D62-W82 WeakPolarHBondContact O-CH2 3.44Å
63G87.4Confident85.1Confident1 Ų169.6 Ų69.61%0.0139%0.389CS..THydrogen-bonded Turntrans-100.1-8.4-176.700000114.2S58 G60 H61 Q76 C77S58-G63 WeakPolarHBondContact O-CA 3.23Å; S58-G63 WeakPolarHBondContact OG-CA 3.22Å; S58-G63 PolarHBondContact OG-N 2.65Å; G60-G63 PolarHBondContact O-N 3.39Å; H61-G63 VanDerWaalsContact C-N 3.34Å; G63-Q76 CarbonylContact O-C 3.55Å; G63-Q76 WeakPolarHBondContact O-CA 3.41Å; G63-C77 PolarHBondContact O-N 3.44Å
64Y90Very high85.6Confident49 Ų4968.8 Ų68.819%0.19238%0.375CS..EExtended strand (participates in β ladder)trans-135.5140.5177.9-60.2-91.3000112.7S58 G60 F74 Y75 Q76 W93 Q95S58-Y64 WeakPolarHBondContact O-CE2 3.32Å; G60-Y64 PolarHBondContact O-N 2.83Å; Y64-F74 HydrophobicContact CD1-CD2 4.08Å; Y64-F74 AromaticContact CD1-CE2 3.97Å; Y64-F74 HydrophobicContact CD1-CE2 3.97Å; Y64-F74 HydrophobicContact CE1-CE2 4.15Å; Y64-Y75 CarbonylContact C-O 3.58Å; Y64-Y75 VanDerWaalsContact CA-O 3.27Å; Y64-Y75 WeakPolarHBondContact CA-O 3.38Å; Y64-Q76 HydrophobicContact CD1-CB 3.98Å; Y64-Q76 HydrophobicContact CD1-CG 4.04Å; Y64-Q76 HydrophobicContact CE1-CB 3.87Å; Y64-Q76 HydrophobicContact CE1-CG 3.54Å; Y64-Q76 PolarHBondContact OH-NE2 2.87Å; Y64-W93 AromaticContact CD1-CH2 3.56Å; Y64-W93 HydrophobicContact CD1-CH2 3.56Å; Y64-W93 HydrophobicContact CD1-CZ2 4.21Å; Y64-W93 HydrophobicContact CD1-CZ3 4.36Å; Y64-W93 HydrophobicContact CE1-CH2 4.34Å; Y64-W93 AromaticContact CG-CH2 3.82Å; Y64-W93 HydrophobicContact CG-CH2 3.82Å; Y64-W93 HydrophobicContact CG-CZ2 4.13Å; Y64-Q95 PolarHBondContact O-NE2 3.49Å
65K87.1Confident86.1Confident42 Ų4265.7 Ų65.718%0.18334%0.342CS..EExtended strand (participates in β ladder)trans-140.5146.3-179.4-68.7-63-168.3-70.20111.6Y52 H61 F74 Y75 W82Y52-K65 HydrophobicContact CD1-CB 4.02Å; Y52-K65 HydrophobicContact CD1-CD 3.61Å; Y52-K65 HydrophobicContact CD1-CG 3.6Å; Y52-K65 HydrophobicContact CD2-CB 3.76Å; Y52-K65 HydrophobicContact CD2-CG 4.06Å; Y52-K65 HydrophobicContact CE1-CB 3.75Å; Y52-K65 HydrophobicContact CE1-CD 3.47Å; Y52-K65 VanDerWaalsContact CE1-CD 3.47Å; Y52-K65 HydrophobicContact CE1-CG 3.71Å; Y52-K65 HydrophobicContact CE2-CB 3.54Å; Y52-K65 HydrophobicContact CE2-CG 4.22Å; Y52-K65 HydrophobicContact CG-CB 4.02Å; Y52-K65 HydrophobicContact CG-CD 4.32Å; Y52-K65 HydrophobicContact CG-CG 3.79Å; H61-K65 PolarHBondContact O-NZ 3.3Å; K65-F74 CarbonylContact O-C 3.55Å; K65-F74 WeakPolarHBondContact O-CA 3.49Å; K65-Y75 PolarHBondContact N-O 2.86Å; K65-Y75 PolarHBondContact O-N 3.45Å; K65-W82 HydrophobicContact CB-CH2 4.31Å; K65-W82 HydrophobicContact CB-CZ3 4.25Å; K65-W82 HydrophobicContact CD-CH2 4.47Å; K65-W82 HydrophobicContact CG-CE3 4.48Å; K65-W82 HydrophobicContact CG-CH2 3.38Å; K65-W82 HydrophobicContact CG-CZ2 3.72Å; K65-W82 HydrophobicContact CG-CZ3 3.79Å
66P86.6Confident86.4Confident38 Ų3867 Ų6725%0.24735%0.346CS..EExtended strand (participates in β ladder)trans-76.6149.9178.331.9-31.8000111.1Y52 Q95Y52-P66 WeakPolarHBondContact CE2-O 3.2Å; Y52-P66 VanDerWaalsContact OH-CD 3.29Å; Y52-P66 WeakPolarHBondContact OH-CD 3Å; Y52-P66 WeakPolarHBondContact OH-CG 3.36Å; Y52-P66 PolarHBondContact OH-O 3.24Å; P66-Q95 VanDerWaalsContact CD-OE1 3.3Å; P66-Q95 HydrophobicContact CG-CB 4.49Å; P66-Q95 HydrophobicContact CG-CG 4.27Å
67D83.8Confident86.6Confident14 Ų1459.3 Ų59.38%0.07531%0.313CS..  trans-81.7119.8163.4-180-25.2000108.6Y69 N70 N73 Y75 Q84D67-Y69 VanDerWaalsContact C-N 3.27Å; D67-Y69 PolarHBondContact O-N 2.94Å; D67-Y69 WeakPolarHBondContact OD1-CA 3.04Å; D67-Y69 WeakPolarHBondContact OD1-CB 3.45Å; D67-Y69 PolarHBondContact OD1-N 2.99Å; D67-N70 WeakPolarHBondContact CB-O 3.48Å; D67-N70 CarbonylContact O-C 3.47Å; D67-N70 PolarHBondContact OD1-N 2.97Å; D67-N73 HydrophobicContact CB-CB 3.62Å; D67-N73 WeakPolarHBondContact CB-O 2.85Å; D67-N73 PolarHBondContact N-O 2.8Å; D67-N73 WeakPolarHBondContact OD2-CB 3.31Å; D67-N73 PolarHBondContact OD2-ND2 2.88Å; D67-Y75 HydrophobicContact CB-CD2 4.46Å; D67-Y75 HydrophobicContact CB-CE2 3.87Å; D67-Q84 PolarHBondContact OD2-NE2 3.41Å
68V79Confident86.3Confident89 Ų8955.1 Ų55.154%0.53930%0.299SS..SBendtrans-74.4-18.3-175.9-60.90000113.1
69Y77.3Confident86Confident208 Ų20858 Ų5882%0.81632%0.319SS*.SBendtrans-98.8-28.4-180-58.4-71.3000112D67D67-Y69 VanDerWaalsContact C-N 3.27Å; D67-Y69 PolarHBondContact O-N 2.94Å; D67-Y69 WeakPolarHBondContact OD1-CA 3.04Å; D67-Y69 WeakPolarHBondContact OD1-CB 3.45Å; D67-Y69 PolarHBondContact OD1-N 2.99Å
70N80.6Confident85.6Confident66 Ų6655.3 Ų55.335%0.35330%0.3SS..  trans-136.5101.2-179.5-169.7-22.2000111.2D67 K72 N73D67-N70 WeakPolarHBondContact CB-O 3.48Å; D67-N70 CarbonylContact O-C 3.47Å; D67-N70 PolarHBondContact OD1-N 2.97Å; N70-K72 PolarHBondContact O-N 2.04Å; N70-K72 VanDerWaalsContact OD1-CB 3.23Å; N70-K72 WeakPolarHBondContact OD1-CB 3.39Å; N70-K72 PolarHBondContact OD1-N 3.44Å; N70-N73 HydrophobicContact CB-CB 4.24Å; N70-N73 WeakPolarHBondContact CB-ND2 3.41Å; N70-N73 PolarHBondContact ND2-ND2 2.81Å; N70-N73 WeakPolarHBondContact O-CA 3.31Å; N70-N73 WeakPolarHBondContact O-CB 3.04Å; N70-N73 PolarHBondContact O-N 3.26Å
71C85.3Confident85.3Confident42 Ų4258.3 Ų58.328%0.28431%0.309SS..THydrogen-bonded Turntrans-53.2-20.1174.7640000116.2W93 C107C71-W93 PolarHBondContact O-N 3.25Å; C71-C107 HydrophobicContact CB-CB 3.37Å; C71-C107 WeakPolarHBondContact CB-SG 3.31Å; C71-C107 WeakPolarHBondContact SG-CB 3.16Å; C71-C107 CovalentContact SG-SG 1.94Å; C71-C107 PolarHBondContact SG-SG 2.86Å
72K89.1Confident85.1Confident77 Ų7754.1 Ų54.134%0.33529%0.289SS..THydrogen-bonded Turntrans-78.7-18.3176-167.9176.7178.6-171.90110.6N70 S86 C87N70-K72 PolarHBondContact O-N 2.04Å; N70-K72 VanDerWaalsContact OD1-CB 3.23Å; N70-K72 WeakPolarHBondContact OD1-CB 3.39Å; N70-K72 PolarHBondContact OD1-N 3.44Å; K72-S86 WeakPolarHBondContact O-CA 3.29Å; K72-C87 WeakPolarHBondContact CE-O 3.09Å; K72-C87 HydrophobicContact CG-CB 4.3Å; K72-C87 WeakPolarHBondContact O-CB 3.27Å; K72-C87 PolarHBondContact O-N 2.75Å
73N87.4Confident85.1Confident17 Ų1751 Ų519%0.09128%0.275CS..EExtended strand (participates in β ladder)trans-104154.5-176.4-61.5-21.8000111.4D67 N70 Q84 R85 S86D67-N73 HydrophobicContact CB-CB 3.62Å; D67-N73 WeakPolarHBondContact CB-O 2.85Å; D67-N73 PolarHBondContact N-O 2.8Å; D67-N73 WeakPolarHBondContact OD2-CB 3.31Å; D67-N73 PolarHBondContact OD2-ND2 2.88Å; N70-N73 HydrophobicContact CB-CB 4.24Å; N70-N73 WeakPolarHBondContact CB-ND2 3.41Å; N70-N73 PolarHBondContact ND2-ND2 2.81Å; N70-N73 WeakPolarHBondContact O-CA 3.31Å; N70-N73 WeakPolarHBondContact O-CB 3.04Å; N70-N73 PolarHBondContact O-N 3.26Å; N73-Q84 HydrophobicContact CB-CG 4.33Å; N73-Q84 PolarHBondContact ND2-NE2 3.33Å; N73-R85 CarbonylContact C-O 3.57Å; N73-R85 VanDerWaalsContact CA-O 3.22Å; N73-R85 WeakPolarHBondContact CA-O 3.32Å; N73-S86 WeakPolarHBondContact OD1-CB 3.4Å; N73-S86 PolarHBondContact OD1-OG 2.88Å
74F89.4Confident85.1Confident18 Ų1855.4 Ų55.48%0.07930%0.295CS..EExtended strand (participates in β ladder)trans-148165.6173.167.8-82.7000109.6Y64 K65 Q76 Q84 R85 W93Y64-F74 HydrophobicContact CD1-CD2 4.08Å; Y64-F74 AromaticContact CD1-CE2 3.97Å; Y64-F74 HydrophobicContact CD1-CE2 3.97Å; Y64-F74 HydrophobicContact CE1-CE2 4.15Å; K65-F74 CarbonylContact O-C 3.55Å; K65-F74 WeakPolarHBondContact O-CA 3.49Å; F74-Q76 HydrophobicContact CE2-CB 4.25Å; F74-Q84 CarbonylContact O-C 3.55Å; F74-Q84 WeakPolarHBondContact O-CA 3.29Å; F74-R85 HydrophobicContact CD1-CB 4.11Å; F74-R85 WeakPolarHBondContact CD1-O 3.48Å; F74-R85 HydrophobicContact CD2-CB 4.38Å; F74-R85 HydrophobicContact CE1-CB 3.57Å; F74-R85 HydrophobicContact CE2-CB 3.88Å; F74-R85 HydrophobicContact CE2-CG 4.48Å; F74-R85 HydrophobicContact CG-CB 4.49Å; F74-R85 HydrophobicContact CZ-CB 3.45Å; F74-R85 VanDerWaalsContact CZ-CB 3.45Å; F74-R85 HydrophobicContact CZ-CG 4.3Å; F74-R85 PolarHBondContact N-O 3.01Å; F74-R85 PolarHBondContact O-N 2.96Å; F74-R85 VanDerWaalsContact O-O 3.14Å; F74-W93 HydrophobicContact CB-CB 3.94Å; F74-W93 HydrophobicContact CB-CD2 3.31Å; F74-W93 HydrophobicContact CB-CE3 3.65Å; F74-W93 HydrophobicContact CB-CG 3.43Å; F74-W93 VanDerWaalsContact CB-CG 3.43Å; F74-W93 HydrophobicContact CB-CZ2 4.42Å; F74-W93 HydrophobicContact CB-CZ3 4.3Å; F74-W93 HydrophobicContact CD1-CB 4.43Å; F74-W93 HydrophobicContact CD1-CD2 4.01Å; F74-W93 AromaticContact CD1-CE3 3.45Å; F74-W93 HydrophobicContact CD1-CE3 3.45Å; F74-W93 VanDerWaalsContact CD1-CE3 3.45Å; F74-W93 HydrophobicContact CD1-CG 4.43Å; F74-W93 HydrophobicContact CD1-CZ3 4.01Å; F74-W93 HydrophobicContact CD2-CD2 4.13Å; F74-W93 AromaticContact CD2-CE3 3.67Å; F74-W93 HydrophobicContact CD2-CE3 3.67Å; F74-W93 AromaticContact CD2-CH2 3.84Å; F74-W93 HydrophobicContact CD2-CH2 3.84Å; F74-W93 HydrophobicContact CD2-CZ2 4.3Å; F74-W93 AromaticContact CD2-CZ3 3.5Å; F74-W93 HydrophobicContact CD2-CZ3 3.5Å; F74-W93 AromaticContact CE1-CE3 3.91Å; F74-W93 HydrophobicContact CE1-CE3 3.91Å; F74-W93 HydrophobicContact CE1-CZ3 4.14Å; F74-W93 HydrophobicContact CE2-CE3 4.11Å; F74-W93 HydrophobicContact CE2-CH2 4.16Å; F74-W93 AromaticContact CE2-CZ3 3.65Å; F74-W93 HydrophobicContact CE2-CZ3 3.65Å; F74-W93 AromaticContact CG-CD2 3.58Å; F74-W93 HydrophobicContact CG-CD2 3.58Å; F74-W93 AromaticContact CG-CE3 3.31Å; F74-W93 HydrophobicContact CG-CE3 3.31Å; F74-W93 HydrophobicContact CG-CG 4.13Å; F74-W93 HydrophobicContact CG-CH2 4.29Å; F74-W93 AromaticContact CG-CZ3 3.69Å; F74-W93 HydrophobicContact CG-CZ3 3.69Å; F74-W93 HydrophobicContact CZ-CE3 4.21Å; F74-W93 AromaticContact CZ-CZ3 3.96Å; F74-W93 HydrophobicContact CZ-CZ3 3.96Å
75Y90.6Very high85Confident34 Ų3459.1 Ų59.113%0.13331%0.309CS..EExtended strand (participates in β ladder)trans-111.1129.3174.8-64-80.9000109.1T49 Y52 Y64 K65 D67 W82 T83 Q84T49-Y75 HydrophobicContact CG2-CD1 3.51Å; T49-Y75 HydrophobicContact CG2-CD2 3.91Å; T49-Y75 HydrophobicContact CG2-CE1 3.18Å; T49-Y75 HydrophobicContact CG2-CE2 3.6Å; T49-Y75 HydrophobicContact CG2-CG 3.86Å; Y52-Y75 HydrophobicContact CD2-CD2 4.42Å; Y52-Y75 HydrophobicContact CE2-CD2 4.13Å; Y64-Y75 CarbonylContact C-O 3.58Å; Y64-Y75 VanDerWaalsContact CA-O 3.27Å; Y64-Y75 WeakPolarHBondContact CA-O 3.38Å; K65-Y75 PolarHBondContact N-O 2.86Å; K65-Y75 PolarHBondContact O-N 3.45Å; D67-Y75 HydrophobicContact CB-CD2 4.46Å; D67-Y75 HydrophobicContact CB-CE2 3.87Å; Y75-W82 HydrophobicContact CD1-CB 4.12Å; Y75-W82 HydrophobicContact CG-CB 4.44Å; Y75-T83 WeakPolarHBondContact CA-O 3.34Å; Y75-Q84 HydrophobicContact CD1-CB 3.84Å; Y75-Q84 HydrophobicContact CD1-CG 4.24Å; Y75-Q84 HydrophobicContact CE1-CB 3.51Å; Y75-Q84 HydrophobicContact CE1-CG 3.72Å; Y75-Q84 PolarHBondContact OH-OE1 2.97Å; Y75-Q84 VanDerWaalsContact OH-OE1 3.06Å
76Q90.4Very high85.1Confident49 Ų4960.9 Ų60.923%0.22933%0.326CS..EExtended strand (participates in β ladder)trans-109.3132.9169.5179-178.614.600108.4G63 Y64 F74 A78 T83G63-Q76 CarbonylContact O-C 3.55Å; G63-Q76 WeakPolarHBondContact O-CA 3.41Å; Y64-Q76 HydrophobicContact CD1-CB 3.98Å; Y64-Q76 HydrophobicContact CD1-CG 4.04Å; Y64-Q76 HydrophobicContact CE1-CB 3.87Å; Y64-Q76 HydrophobicContact CE1-CG 3.54Å; Y64-Q76 PolarHBondContact OH-NE2 2.87Å; F74-Q76 HydrophobicContact CE2-CB 4.25Å; Q76-A78 PolarHBondContact O-N 2.88Å; Q76-T83 PolarHBondContact N-O 3.36Å; Q76-T83 WeakPolarHBondContact O-CB 3.27Å; Q76-T83 PolarHBondContact O-N 2.83Å
77C87Confident85.3Confident5 Ų559.3 Ų59.33%0.03432%0.316CS..EExtended strand (participates in β ladder)trans-71127.3171.3-168.20000109.5C55 K56 E57 G63 L81 W82C55-C77 HydrophobicContact CB-CB 3.66Å; C55-C77 WeakPolarHBondContact CB-SG 3.29Å; C55-C77 WeakPolarHBondContact SG-CA 3.43Å; C55-C77 WeakPolarHBondContact SG-CB 3.33Å; C55-C77 CovalentContact SG-SG 2.03Å; C55-C77 PolarHBondContact SG-SG 3.24Å; K56-C77 PolarHBondContact N-SG 3.29Å; K56-C77 VanDerWaalsContact N-SG 3.41Å; E57-C77 HydrophobicContact CG-CB 4.43Å; G63-C77 PolarHBondContact O-N 3.44Å; C77-L81 CarbonylContact C-O 3.53Å; C77-L81 WeakPolarHBondContact CA-O 3.36Å; C77-W82 HydrophobicContact CB-CE3 4.16Å; C77-W82 HydrophobicContact CB-CH2 4.4Å; C77-W82 HydrophobicContact CB-CZ3 3.89Å
78A84.6Confident85.4Confident29 Ų2960.9 Ų60.924%0.2434%0.336CS..EExtended strand (participates in β ladder)trans-139.1126.4173.200000108.4E57 Q76 G80 L81E57-A78 WeakPolarHBondContact OE1-CA 3.48Å; Q76-A78 PolarHBondContact O-N 2.88Å; A78-G80 PolarHBondContact O-N 3.48Å; A78-G80 VanDerWaalsContact O-N 3.14Å; A78-L81 PolarHBondContact N-O 2.68Å; A78-L81 PolarHBondContact O-N 3.05Å
79S84.6Confident85.7Confident105 Ų10565.3 Ų65.373%0.73435%0.35SS*.THydrogen-bonded Turntrans52.435.1-178.1-52.60000114E57 L81E57-S79 PolarHBondContact OE1-N 3.18Å; S79-L81 VanDerWaalsContact C-N 3.3Å; S79-L81 PolarHBondContact O-N 2.66Å
80G79.5Confident86Confident34 Ų3458 Ų5835%0.35134%0.338SS..THydrogen-bonded Turntrans778.2-177.600000115.5C55 A78C55-G80 PolarHBondContact SG-O 2.96Å; A78-G80 PolarHBondContact O-N 3.48Å; A78-G80 VanDerWaalsContact O-N 3.14Å
81L81.3Confident86.4Confident92 Ų9256.1 Ų56.148%0.48233%0.329SS..EExtended strand (participates in β ladder)trans-120.1142-179.8-62.6175000112.2C55 C77 A78 S79 T83C55-L81 PolarHBondContact SG-N 3.38Å; C55-L81 VanDerWaalsContact SG-N 3.39Å; C77-L81 CarbonylContact C-O 3.53Å; C77-L81 WeakPolarHBondContact CA-O 3.36Å; A78-L81 PolarHBondContact N-O 2.68Å; A78-L81 PolarHBondContact O-N 3.05Å; S79-L81 VanDerWaalsContact C-N 3.3Å; S79-L81 PolarHBondContact O-N 2.66Å; L81-T83 PolarHBondContact O-N 3.29Å
82W81Confident86.7Confident10 Ų1055 Ų554%0.03832%0.32CS..EExtended strand (participates in β ladder)trans-74.1109.7174-69.9116.4000110.7T49 Y52 G53 C55 D62 K65 Y75 C77T49-W82 HydrophobicContact CG2-CB 4.29Å; Y52-W82 PolarHBondContact O-NE1 2.94Å; G53-W82 PolarHBondContact O-NE1 2.93Å; C55-W82 HydrophobicContact CB-CD2 3.73Å; C55-W82 HydrophobicContact CB-CE3 4.11Å; C55-W82 HydrophobicContact CB-CG 4.37Å; C55-W82 HydrophobicContact CB-CH2 3.65Å; C55-W82 HydrophobicContact CB-CZ2 3.22Å; C55-W82 HydrophobicContact CB-CZ3 4.09Å; D62-W82 VanDerWaalsContact O-CH2 3.29Å; D62-W82 WeakPolarHBondContact O-CH2 3.44Å; K65-W82 HydrophobicContact CB-CH2 4.31Å; K65-W82 HydrophobicContact CB-CZ3 4.25Å; K65-W82 HydrophobicContact CD-CH2 4.47Å; K65-W82 HydrophobicContact CG-CE3 4.48Å; K65-W82 HydrophobicContact CG-CH2 3.38Å; K65-W82 HydrophobicContact CG-CZ2 3.72Å; K65-W82 HydrophobicContact CG-CZ3 3.79Å; Y75-W82 HydrophobicContact CD1-CB 4.12Å; Y75-W82 HydrophobicContact CG-CB 4.44Å; C77-W82 HydrophobicContact CB-CE3 4.16Å; C77-W82 HydrophobicContact CB-CH2 4.4Å; C77-W82 HydrophobicContact CB-CZ3 3.89Å
83T84.5Confident86.9Confident53 Ų5352.3 Ų52.333%0.32531%0.308SS..EExtended strand (participates in β ladder)trans-98118.4175-59.90000109.6Y75 Q76 L81Y75-T83 WeakPolarHBondContact CA-O 3.34Å; Q76-T83 PolarHBondContact N-O 3.36Å; Q76-T83 WeakPolarHBondContact O-CB 3.27Å; Q76-T83 PolarHBondContact O-N 2.83Å; L81-T83 PolarHBondContact O-N 3.29Å
84Q88.1Confident87Confident93 Ų9353.2 Ų53.244%0.43531%0.313SS..EExtended strand (participates in β ladder)trans-70.1134.6175.1-164164-16.800110.8D67 N73 F74 Y75D67-Q84 PolarHBondContact OD2-NE2 3.41Å; N73-Q84 HydrophobicContact CB-CG 4.33Å; N73-Q84 PolarHBondContact ND2-NE2 3.33Å; F74-Q84 CarbonylContact O-C 3.55Å; F74-Q84 WeakPolarHBondContact O-CA 3.29Å; Y75-Q84 HydrophobicContact CD1-CB 3.84Å; Y75-Q84 HydrophobicContact CD1-CG 4.24Å; Y75-Q84 HydrophobicContact CE1-CB 3.51Å; Y75-Q84 HydrophobicContact CE1-CG 3.72Å; Y75-Q84 PolarHBondContact OH-OE1 2.97Å; Y75-Q84 VanDerWaalsContact OH-OE1 3.06Å
85R87.1Confident87Confident127 Ų12754.4 Ų54.448%0.47932%0.319SS..EExtended strand (participates in β ladder)trans-132.1154.5173.3-67.4-165.2178.3-91.4-3.4109.3N73 F74N73-R85 CarbonylContact C-O 3.57Å; N73-R85 VanDerWaalsContact CA-O 3.22Å; N73-R85 WeakPolarHBondContact CA-O 3.32Å; F74-R85 HydrophobicContact CD1-CB 4.11Å; F74-R85 WeakPolarHBondContact CD1-O 3.48Å; F74-R85 HydrophobicContact CD2-CB 4.38Å; F74-R85 HydrophobicContact CE1-CB 3.57Å; F74-R85 HydrophobicContact CE2-CB 3.88Å; F74-R85 HydrophobicContact CE2-CG 4.48Å; F74-R85 HydrophobicContact CG-CB 4.49Å; F74-R85 HydrophobicContact CZ-CB 3.45Å; F74-R85 VanDerWaalsContact CZ-CB 3.45Å; F74-R85 HydrophobicContact CZ-CG 4.3Å; F74-R85 PolarHBondContact N-O 3.01Å; F74-R85 PolarHBondContact O-N 2.96Å; F74-R85 VanDerWaalsContact O-O 3.14Å
86S89.8Confident86.8Confident78 Ų7860.9 Ų60.955%0.54535%0.349SS..EExtended strand (participates in β ladder)trans-114.6140176.6-590000109.5K72 N73K72-S86 WeakPolarHBondContact O-CA 3.29Å; N73-S86 WeakPolarHBondContact OD1-CB 3.4Å; N73-S86 PolarHBondContact OD1-OG 2.88Å
87C90.6Very high86.6Confident6 Ų664.3 Ų64.34%0.04136%0.364CS..PPolyproline II helixtrans-67.1155.4170.1-72.10000111.5K72 T91 W93 C100K72-C87 WeakPolarHBondContact CE-O 3.09Å; K72-C87 HydrophobicContact CG-CB 4.3Å; K72-C87 WeakPolarHBondContact O-CB 3.27Å; K72-C87 PolarHBondContact O-N 2.75Å; C87-T91 WeakPolarHBondContact CB-O 3.29Å; C87-T91 WeakPolarHBondContact CB-OG1 3.06Å; C87-W93 PolarHBondContact SG-N 3.3Å; C87-W93 VanDerWaalsContact SG-N 3.44Å; C87-C100 WeakPolarHBondContact CA-SG 3.38Å; C87-C100 HydrophobicContact CB-CB 3.69Å; C87-C100 WeakPolarHBondContact CB-SG 3.07Å; C87-C100 WeakPolarHBondContact SG-CB 3.38Å; C87-C100 CovalentContact SG-SG 2.04Å; C87-C100 PolarHBondContact SG-SG 2.78Å
88G87.2Confident86.8Confident47 Ų4765.7 Ų65.749%0.48537%0.371SS..PPolyproline II helixtrans-61.2168.617600000112.5G90 T91G88-G90 PolarHBondContact O-N 2.75Å; G88-T91 PolarHBondContact N-OG1 3.02Å; G88-T91 VanDerWaalsContact N-OG1 3.09Å; G88-T91 PolarHBondContact O-N 2.85Å; G88-T91 VanDerWaalsContact O-N 3.11Å; G88-T91 PolarHBondContact O-OG1 3.45Å
89E84.6Confident87.2Confident181 Ų18167.8 Ų67.885%0.84638%0.38SS*.THydrogen-bonded Turntrans-57.5137.9177.5-63.5-165.7137.400111.9T91E89-T91 PolarHBondContact O-N 2.99Å
90G84.1Confident87.5Confident55 Ų5564.9 Ų64.957%0.56736%0.36SS*.THydrogen-bonded Turntrans73.70.5-176.900000115.7G88 N103G88-G90 PolarHBondContact O-N 2.75Å; G90-N103 PolarHBondContact O-N 3.07Å
91T88.7Confident88.1Confident26 Ų2665 Ų6516%0.1635%0.352CS..EExtended strand (participates in β ladder)trans-118.9154179.864.70000112.3C87 G88 E89 D101C87-T91 WeakPolarHBondContact CB-O 3.29Å; C87-T91 WeakPolarHBondContact CB-OG1 3.06Å; G88-T91 PolarHBondContact N-OG1 3.02Å; G88-T91 VanDerWaalsContact N-OG1 3.09Å; G88-T91 PolarHBondContact O-N 2.85Å; G88-T91 VanDerWaalsContact O-N 3.11Å; G88-T91 PolarHBondContact O-OG1 3.45Å; E89-T91 PolarHBondContact O-N 2.99Å; T91-D101 CarbonylContact C-O 3.45Å; T91-D101 WeakPolarHBondContact CA-O 3.34Å; T91-D101 WeakPolarHBondContact CB-O 3.45Å
92I91.9Very high88.4Confident18 Ų1866.6 Ų66.69%0.09236%0.357CS..EExtended strand (participates in β ladder)trans-133.1158.3-179.554.5165.5000109.4D94 C100 D101 N103 Q106 C107I92-D94 PolarHBondContact O-N 2.66Å; I92-C100 CarbonylContact O-C 3.56Å; I92-C100 VanDerWaalsContact O-CA 3.3Å; I92-C100 WeakPolarHBondContact O-CA 3.46Å; I92-D101 PolarHBondContact N-O 3.23Å; I92-D101 PolarHBondContact O-N 2.86Å; I92-N103 HydrophobicContact CD1-CB 4.29Å; I92-N103 HydrophobicContact CG1-CB 4.12Å; I92-N103 HydrophobicContact CG2-CB 3.83Å; I92-Q106 HydrophobicContact CD1-CB 3.62Å; I92-Q106 HydrophobicContact CD1-CG 4.35Å; I92-C107 HydrophobicContact CD1-CB 4.07Å; I92-C107 HydrophobicContact CG2-CB 3.76Å
93W91.9Very high88.6Confident22 Ų2269 Ų698%0.08337%0.37CS..EExtended strand (participates in β ladder)trans-72.1123.7177.6178.9-106.1000110.9Y64 C71 F74 C87 L98Y64-W93 AromaticContact CD1-CH2 3.56Å; Y64-W93 HydrophobicContact CD1-CH2 3.56Å; Y64-W93 HydrophobicContact CD1-CZ2 4.21Å; Y64-W93 HydrophobicContact CD1-CZ3 4.36Å; Y64-W93 HydrophobicContact CE1-CH2 4.34Å; Y64-W93 AromaticContact CG-CH2 3.82Å; Y64-W93 HydrophobicContact CG-CH2 3.82Å; Y64-W93 HydrophobicContact CG-CZ2 4.13Å; C71-W93 PolarHBondContact O-N 3.25Å; F74-W93 HydrophobicContact CB-CB 3.94Å; F74-W93 HydrophobicContact CB-CD2 3.31Å; F74-W93 HydrophobicContact CB-CE3 3.65Å; F74-W93 HydrophobicContact CB-CG 3.43Å; F74-W93 VanDerWaalsContact CB-CG 3.43Å; F74-W93 HydrophobicContact CB-CZ2 4.42Å; F74-W93 HydrophobicContact CB-CZ3 4.3Å; F74-W93 HydrophobicContact CD1-CB 4.43Å; F74-W93 HydrophobicContact CD1-CD2 4.01Å; F74-W93 AromaticContact CD1-CE3 3.45Å; F74-W93 HydrophobicContact CD1-CE3 3.45Å; F74-W93 VanDerWaalsContact CD1-CE3 3.45Å; F74-W93 HydrophobicContact CD1-CG 4.43Å; F74-W93 HydrophobicContact CD1-CZ3 4.01Å; F74-W93 HydrophobicContact CD2-CD2 4.13Å; F74-W93 AromaticContact CD2-CE3 3.67Å; F74-W93 HydrophobicContact CD2-CE3 3.67Å; F74-W93 AromaticContact CD2-CH2 3.84Å; F74-W93 HydrophobicContact CD2-CH2 3.84Å; F74-W93 HydrophobicContact CD2-CZ2 4.3Å; F74-W93 AromaticContact CD2-CZ3 3.5Å; F74-W93 HydrophobicContact CD2-CZ3 3.5Å; F74-W93 AromaticContact CE1-CE3 3.91Å; F74-W93 HydrophobicContact CE1-CE3 3.91Å; F74-W93 HydrophobicContact CE1-CZ3 4.14Å; F74-W93 HydrophobicContact CE2-CE3 4.11Å; F74-W93 HydrophobicContact CE2-CH2 4.16Å; F74-W93 AromaticContact CE2-CZ3 3.65Å; F74-W93 HydrophobicContact CE2-CZ3 3.65Å; F74-W93 AromaticContact CG-CD2 3.58Å; F74-W93 HydrophobicContact CG-CD2 3.58Å; F74-W93 AromaticContact CG-CE3 3.31Å; F74-W93 HydrophobicContact CG-CE3 3.31Å; F74-W93 HydrophobicContact CG-CG 4.13Å; F74-W93 HydrophobicContact CG-CH2 4.29Å; F74-W93 AromaticContact CG-CZ3 3.69Å; F74-W93 HydrophobicContact CG-CZ3 3.69Å; F74-W93 HydrophobicContact CZ-CE3 4.21Å; F74-W93 AromaticContact CZ-CZ3 3.96Å; F74-W93 HydrophobicContact CZ-CZ3 3.96Å; C87-W93 PolarHBondContact SG-N 3.3Å; C87-W93 VanDerWaalsContact SG-N 3.44Å; W93-L98 HydrophobicContact CH2-CB 4.23Å; W93-L98 WeakPolarHBondContact CH2-O 3.5Å; W93-L98 HydrophobicContact CZ2-CB 4.33Å; W93-L98 HydrophobicContact CZ2-CD2 4.15Å
94D90.1Very high88.5Confident35 Ų3576 Ų7619%0.18739%0.391CS..EExtended strand (participates in β ladder)trans-101.7105.8170.9-175.2-28.8000108.9I92 H96 K97 L98 T99 D101I92-D94 PolarHBondContact O-N 2.66Å; D94-H96 PolarHBondContact O-N 3.23Å; D94-H96 WeakPolarHBondContact OD1-CA 3.43Å; D94-H96 WeakPolarHBondContact OD1-CB 3.48Å; D94-H96 IonicContact OD1-CD2 3.93Å; D94-H96 PolarHBondContact OD1-N 2.8Å; D94-K97 HydrophobicContact CB-CB 4.18Å; D94-K97 HydrophobicContact CB-CD 4.44Å; D94-K97 HydrophobicContact CB-CG 4.44Å; D94-K97 PolarHBondContact O-N 2.89Å; D94-K97 PolarHBondContact OD1-N 2.87Å; D94-K97 VanDerWaalsContact OD1-N 3.14Å; D94-K97 VanDerWaalsContact OD2-CD 3.26Å; D94-K97 WeakPolarHBondContact OD2-CD 3.3Å; D94-K97 VanDerWaalsContact OD2-CE 3.22Å; D94-K97 WeakPolarHBondContact OD2-CE 3.42Å; D94-K97 WeakPolarHBondContact OD2-CG 3.39Å; D94-K97 IonicContact OD2-NZ 3.69Å; D94-L98 WeakPolarHBondContact O-CA 3.41Å; D94-L98 PolarHBondContact O-N 2.8Å; D94-T99 PolarHBondContact N-O 2.82Å; D94-T99 PolarHBondContact O-N 2.04Å; D94-D101 HydrophobicContact CB-CB 4.1Å
95Q89.2Confident87.9Confident44 Ų4473.9 Ų73.921%0.20639%0.394CS..THydrogen-bonded Turntrans-65.6-23.6-178.8-178.558.319.300113.1H61 Y64 P66 L98H61-Q95 PolarHBondContact CE1-O 3.47Å; H61-Q95 PolarHBondContact ND1-NE2 2.78Å; Y64-Q95 PolarHBondContact O-NE2 3.49Å; P66-Q95 VanDerWaalsContact CD-OE1 3.3Å; P66-Q95 HydrophobicContact CG-CB 4.49Å; P66-Q95 HydrophobicContact CG-CG 4.27Å; Q95-L98 VanDerWaalsContact O-CD2 3.29Å; Q95-L98 WeakPolarHBondContact O-CD2 3.47Å
96H87.2Confident87.3Confident169 Ų16975.6 Ų75.678%0.78241%0.408SS*.THydrogen-bonded Turntrans-78.6-33.3177.8-63.1-79.2000111.8D94D94-H96 PolarHBondContact O-N 3.23Å; D94-H96 WeakPolarHBondContact OD1-CA 3.43Å; D94-H96 WeakPolarHBondContact OD1-CB 3.48Å; D94-H96 IonicContact OD1-CD2 3.93Å; D94-H96 PolarHBondContact OD1-N 2.8Å
97K86.7Confident86.8Confident121 Ų12172.5 Ų72.553%0.52639%0.386SS..THydrogen-bonded Turntrans-93.5-10.5178.9-60.2179.1-168.8174.70113.5D94 T99 D101D94-K97 HydrophobicContact CB-CB 4.18Å; D94-K97 HydrophobicContact CB-CD 4.44Å; D94-K97 HydrophobicContact CB-CG 4.44Å; D94-K97 PolarHBondContact O-N 2.89Å; D94-K97 PolarHBondContact OD1-N 2.87Å; D94-K97 VanDerWaalsContact OD1-N 3.14Å; D94-K97 VanDerWaalsContact OD2-CD 3.26Å; D94-K97 WeakPolarHBondContact OD2-CD 3.3Å; D94-K97 VanDerWaalsContact OD2-CE 3.22Å; D94-K97 WeakPolarHBondContact OD2-CE 3.42Å; D94-K97 WeakPolarHBondContact OD2-CG 3.39Å; D94-K97 IonicContact OD2-NZ 3.69Å; K97-T99 HydrophobicContact CB-CG2 3.76Å; K97-T99 PolarHBondContact O-N 3.44Å; K97-D101 IonicContact NZ-OD2 2.63Å; K97-D101 PolarHBondContact NZ-OD2 3.24Å
98L90Very high85.7Confident34 Ų3482.9 Ų82.918%0.17842%0.424CS..THydrogen-bonded Turntrans53.536.9-175.1-55.1176.5000112.3G60 W93 D94 Q95G60-L98 VanDerWaalsContact C-CD1 3.42Å; W93-L98 HydrophobicContact CH2-CB 4.23Å; W93-L98 WeakPolarHBondContact CH2-O 3.5Å; W93-L98 HydrophobicContact CZ2-CB 4.33Å; W93-L98 HydrophobicContact CZ2-CD2 4.15Å; D94-L98 WeakPolarHBondContact O-CA 3.41Å; D94-L98 PolarHBondContact O-N 2.8Å; Q95-L98 VanDerWaalsContact O-CD2 3.29Å; Q95-L98 WeakPolarHBondContact O-CD2 3.47Å
99T92.1Very high84.3Confident73 Ų7384.6 Ų84.645%0.44843%0.427SS..EExtended strand (participates in β ladder)trans-151.4169-178.6-166.10000110.9D94 K97D94-T99 PolarHBondContact N-O 2.82Å; D94-T99 PolarHBondContact O-N 2.04Å; K97-T99 HydrophobicContact CB-CG2 3.76Å; K97-T99 PolarHBondContact O-N 3.44Å
100C91.8Very high82.5Confident44 Ų4482.6 Ų82.630%0.29743%0.427SS..EExtended strand (participates in β ladder)trans-78.3125.9171.2-61.40000110.1C87 I92C87-C100 WeakPolarHBondContact CA-SG 3.38Å; C87-C100 HydrophobicContact CB-CB 3.69Å; C87-C100 WeakPolarHBondContact CB-SG 3.07Å; C87-C100 WeakPolarHBondContact SG-CB 3.38Å; C87-C100 CovalentContact SG-SG 2.04Å; C87-C100 PolarHBondContact SG-SG 2.78Å; I92-C100 CarbonylContact O-C 3.56Å; I92-C100 VanDerWaalsContact O-CA 3.3Å; I92-C100 WeakPolarHBondContact O-CA 3.46Å
101D91.9Very high80.7Confident36 Ų3684.4 Ų84.419%0.19343%0.432CS..EExtended strand (participates in β ladder)trans-121.6162175.1-164.39.7000110.7T91 I92 D94 K97 N103T91-D101 CarbonylContact C-O 3.45Å; T91-D101 WeakPolarHBondContact CA-O 3.34Å; T91-D101 WeakPolarHBondContact CB-O 3.45Å; I92-D101 PolarHBondContact N-O 3.23Å; I92-D101 PolarHBondContact O-N 2.86Å; D94-D101 HydrophobicContact CB-CB 4.1Å; K97-D101 IonicContact NZ-OD2 2.63Å; K97-D101 PolarHBondContact NZ-OD2 3.24Å; D101-N103 PolarHBondContact O-N 3.38Å
102H88.2Confident78.4Confident126 Ų12687.9 Ų87.958%0.58345%0.454SS*.EExtended strand (participates in β ladder)trans-59.1133.5179.2-83.2-77.9000111.8R104H102-R104 PolarHBondContact O-N 3.06Å
103N85.1Confident76Confident60 Ų6094 Ų9432%0.32149%0.493SS..  trans-70.797175-172.77.9000110.8G90 I92 D101 G105 Q106 C107G90-N103 PolarHBondContact O-N 3.07Å; I92-N103 HydrophobicContact CD1-CB 4.29Å; I92-N103 HydrophobicContact CG1-CB 4.12Å; I92-N103 HydrophobicContact CG2-CB 3.83Å; D101-N103 PolarHBondContact O-N 3.38Å; N103-G105 PolarHBondContact O-N 3.48Å; N103-G105 PolarHBondContact OD1-N 2.83Å; N103-Q106 PolarHBondContact OD1-N 3.45Å; N103-C107 PolarHBondContact ND2-O 2.73Å; N103-C107 PolarHBondContact OD1-N 3.1Å; N103-C107 VanDerWaalsContact OD1-N 3.15Å; N103-C107 PolarHBondContact OD1-O 2.03Å
104R81.4Confident73.8Confident201 Ų20198 Ų9876%0.75852%0.52SS*.SBendtrans-86.227.3175-59-177.1-174.1-160.9-0113H102 Q106H102-R104 PolarHBondContact O-N 3.06Å; R104-Q106 VanDerWaalsContact C-N 3.34Å
105G75.8Confident71.7Confident49 Ų49104.1 Ų104.151%0.50555%0.547SS..SBendtrans86.54.7-173.700000114.4N103 C107N103-G105 PolarHBondContact O-N 3.48Å; N103-G105 PolarHBondContact OD1-N 2.83Å; G105-C107 VanDerWaalsContact C-N 3.26Å; G105-C107 PolarHBondContact O-N 3.41Å
106Q75.6Confident69.5Low162 Ų162107 Ų10776%0.75757%0.57SS**SBendtrans-63.7-36.8175.3-57.2-77.3-12.200110.8I92 N103 R104I92-Q106 HydrophobicContact CD1-CB 3.62Å; I92-Q106 HydrophobicContact CD1-CG 4.35Å; N103-Q106 PolarHBondContact OD1-N 3.45Å; R104-Q106 VanDerWaalsContact C-N 3.34Å
107C77.8Confident67.5Low14 Ų14104.9 Ų104.910%0.09557%0.568CS.*  trans-104.8115.7168.8-173.40000111.1C71 I92 N103 G105 P109C71-C107 HydrophobicContact CB-CB 3.37Å; C71-C107 WeakPolarHBondContact CB-SG 3.31Å; C71-C107 WeakPolarHBondContact SG-CB 3.16Å; C71-C107 CovalentContact SG-SG 1.94Å; C71-C107 PolarHBondContact SG-SG 2.86Å; I92-C107 HydrophobicContact CD1-CB 4.07Å; I92-C107 HydrophobicContact CG2-CB 3.76Å; N103-C107 PolarHBondContact ND2-O 2.73Å; N103-C107 PolarHBondContact OD1-N 3.1Å; N103-C107 VanDerWaalsContact OD1-N 3.15Å; N103-C107 PolarHBondContact OD1-O 2.03Å; G105-C107 VanDerWaalsContact C-N 3.26Å; G105-C107 PolarHBondContact O-N 3.41Å; C107-P109 WeakPolarHBondContact O-CD 3.02Å
108R69.2Low65.6Low223 Ų223109.1 Ų109.184%0.84258%0.583SS**  trans-95.796.7162.1-69.2178.5158.5-155.6-6.8107.4T110R108-T110 PolarHBondContact O-N 3.39Å; R108-T110 VanDerWaalsContact O-N 3.14Å
109P56.9Low63.6Low84 Ų84115 Ų11555%0.54561%0.609SS.*  trans-56.8124.2153.726.9-29.8000104.7C107 S111C107-P109 WeakPolarHBondContact O-CD 3.02Å; P109-S111 PolarHBondContact O-N 3.44Å
110T46.9Very low61.3Low138 Ų138116.5 Ų116.585%0.84762%0.62SS**  trans-54.899.1154.45.80000103.5R108 P112R108-T110 PolarHBondContact O-N 3.39Å; R108-T110 VanDerWaalsContact O-N 3.14Å; T110-P112 WeakPolarHBondContact O-CD 3.11Å
111S46.4Very low59.2Low94 Ų94120.4 Ų120.466%0.65764%0.643SS**  trans-54.6115.7171.4-83.30000104.9P109 T113P109-S111 PolarHBondContact O-N 3.44Å; S111-T113 PolarHBondContact O-N 2.91Å
112P40.7Very low56.9Low98 Ų98129.1 Ų129.164%0.63667%0.673SS**  trans-55.7128.1148.926.2-29.9000104.4T110 V114T110-P112 WeakPolarHBondContact O-CD 3.11Å; P112-V114 HydrophobicContact CB-CB 4.46Å; P112-V114 PolarHBondContact O-N 3.44Å
113T41.6Very low54.9Low147 Ų147133.7 Ų133.790%0.90269%0.685SS**SBendtrans-63.921.9168.6-34.50000111.7S111S111-T113 PolarHBondContact O-N 2.91Å
114V45.2Very low52.9Low107 Ų107136.9 Ų136.965%0.64871%0.709SS**  trans-106.193.4168.8-1740000104.5P112P112-V114 HydrophobicContact CB-CB 4.46Å; P112-V114 PolarHBondContact O-N 3.44Å
115Q46.6Very low51.3Low163 Ų163132.7 Ų132.776%0.76271%0.706SS**  trans-44.7136.1155.8-71.7177.8-7200107.2T117Q115-T117 VanDerWaalsContact C-N 3.27Å; Q115-T117 PolarHBondContact O-N 2.82Å
116P42.8Very low50.1Low105 Ų105135 Ų13568%0.68272%0.721SS**  trans-56.1103.5160.920.9-27.4000106.6Y118P116-Y118 HydrophobicContact CB-CD2 4.01Å; P116-Y118 PolarHBondContact O-N 3.05Å
117T45.2Very low48.5Very low123 Ų123137.5 Ų137.576%0.75573%0.725SS**  trans-70.751.5162.651.60000108.1Q115 Q119Q115-T117 VanDerWaalsContact C-N 3.27Å; Q115-T117 PolarHBondContact O-N 2.82Å; T117-Q119 PolarHBondContact O-N 2.79Å
118Y45.6Very low47.2Very low211 Ų211141.2 Ų141.283%0.82775%0.749SS**  trans-73.282.3146.2-79.7-83.6000104.6P116 P120P116-Y118 HydrophobicContact CB-CD2 4.01Å; P116-Y118 PolarHBondContact O-N 3.05Å; Y118-P120 VanDerWaalsContact O-CD 3.24Å; Y118-P120 WeakPolarHBondContact O-CD 2.99Å
119Q48.4Very low46.3Very low156 Ų156136.5 Ų136.573%0.72975%0.747SS**  trans-52.1121.2146.1-74.9-172.6-6200105.1T117 T121T117-Q119 PolarHBondContact O-N 2.79Å; Q119-T121 VanDerWaalsContact C-N 3.32Å; Q119-T121 PolarHBondContact O-N 2.74Å
120P44.4Very low45.5Very low105 Ų105139.5 Ų139.568%0.68276%0.758SS**  trans-59.3106.7161.623.6-28.9000105.9Y118 W122Y118-P120 VanDerWaalsContact O-CD 3.24Å; Y118-P120 WeakPolarHBondContact O-CD 2.99Å; P120-W122 PolarHBondContact O-N 3.41Å
121T47Very low45.4Very low126 Ų126141.6 Ų141.677%0.77376%0.759SS**  trans-72.819171.6470000111.9Q119 R123Q119-T121 VanDerWaalsContact C-N 3.32Å; Q119-T121 PolarHBondContact O-N 2.74Å; T121-R123 PolarHBondContact O-N 3.47Å
122W43.8Very low45.3Very low220 Ų220144.1 Ų144.183%0.83377%0.769SS**  trans-73.588.9161.1-61.5111.3000107.8P120 P124P120-W122 PolarHBondContact O-N 3.41Å; W122-P124 VanDerWaalsContact O-CD 3.26Å; W122-P124 WeakPolarHBondContact O-CD 3.37Å
123R45.8Very low45.3Very low222 Ų222149.1 Ų149.184%0.83878%0.781SS**  trans-46.6121.1148-71.5176175.8-104.6-0.3105.9T121 T125T121-R123 PolarHBondContact O-N 3.47Å; R123-T125 VanDerWaalsContact C-N 3.25Å; R123-T125 PolarHBondContact O-N 3.48Å
124P44.8Very low45.1Very low127 Ų127154.7 Ų154.783%0.82579%0.793SS**  trans-64.199.8162.7-12.327.5000105.1W122 A126W122-P124 VanDerWaalsContact O-CD 3.26Å; W122-P124 WeakPolarHBondContact O-CD 3.37Å; P124-A126 PolarHBondContact O-N 2.77Å; P124-A126 VanDerWaalsContact O-N 3.11Å
125T47.3Very low45.1Very low113 Ų113157.1 Ų157.169%0.69380%0.8SS**  trans-56119.7159.4-6.60000104.9R123 Y127R123-T125 VanDerWaalsContact C-N 3.25Å; R123-T125 PolarHBondContact O-N 3.48Å; T125-Y127 WeakPolarHBondContact O-CD2 3.43Å; T125-Y127 PolarHBondContact O-N 3.33Å
126A51.3Low45Very low98 Ų98156.8 Ų156.881%0.8180%0.802SS**  trans-45.7109.4179.400000109.9P124P124-A126 PolarHBondContact O-N 2.77Å; P124-A126 VanDerWaalsContact O-N 3.11Å
127Y41.3Very low45.1Very low213 Ų213159.7 Ų159.784%0.83581%0.809SS**  trans-88.7131157.1-76.5-82000107.2T125T125-Y127 WeakPolarHBondContact O-CD2 3.43Å; T125-Y127 PolarHBondContact O-N 3.33Å
128P49.8Very low45.1Very low92 Ų92161.8 Ų161.860%0.59781%0.812SS**  trans-64.4153.1-174.126-33.6000111.7N130P128-N130 PolarHBondContact O-N 2.93Å
129P49.8Very low45.1Very low124 Ų124158.8 Ų158.881%0.80581%0.811SS**  trans-73.3112.1178.529.8-31.1000109.3
130N41.6Very low44.9Very low147 Ų147158.9 Ų158.979%0.78682%0.817SS**  trans-11795.3169.3-78.5-24.6000110.5P128P128-N130 PolarHBondContact O-N 2.93Å
131E43.6Very low44.9Very low183 Ų183162.8 Ų162.886%0.85583%0.826SS**  trans41.4116.2135.6-58.1-161.1126.400119.8K133E131-K133 PolarHBondContact O-N 3.12Å
132V45.6Very low44.7Very low146 Ų146165.6 Ų165.689%0.88583%0.831SS**  trans-58.6110162.7175.70000109.2K134V132-K134 PolarHBondContact O-N 3.14Å
133K39.3Very low44.8Very low204 Ų204161.1 Ų161.189%0.88783%0.83SS**  trans-80.4109.1170.3-151.3163.7-172.3-71.70108.9E131E131-K133 PolarHBondContact O-N 3.12Å
134K37.9Very low44.7Very low264 Ų264155.5 Ų155.5100%1.14883%0.83SS**  trans-79.50161.2-150.9-175-172.2-164.20109.8V132V132-K134 PolarHBondContact O-N 3.14Å

Retrieved 134 of 134 residues in 82.3 ms (Link to these results)