A0A096MEU6_POEFO Loading...

Delta-like protein

Putative Notch ligand involved in the mediation of Notch signaling.

AlphaFold DB , UniProt , Accession A0A096MEU6, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 642 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
1M44.7Very low66.9Low251 Ų251167.9 Ų167.9100%1.23686%0.857SS**  0134.50-74.2167.9161.500107.7
2Q54Low68.9Low196 Ų196163.8 Ų163.892%0.91686%0.855SS**  trans-124.3128.8-176-72.9170.1-40.300109.9
3T49.1Very low70.6Confident147 Ų147166.8 Ų166.890%0.90285%0.85SS**  trans-143.9121.8160.237.70000106.8
4A53Low72Confident109 Ų109169.4 Ų169.490%0.90184%0.844SS**  trans-99.7139.8-17700000110.6
5S68.1Low73.1Confident114 Ų114169.2 Ų169.280%0.79784%0.837SS**  trans-142.8117.1174.755.80000111.9
6R70.6Confident74.3Confident240 Ų240165.3 Ų165.391%0.90682%0.819SS**  trans-169.1139.2151.6-112.1166.4179.3-178.9-1.7110
7T71Confident75.4Confident150 Ų150158.7 Ų158.792%0.9279%0.792SS**  trans59.4120.4-17158.70000115.2
8E76.3Confident76.5Confident142 Ų142157.1 Ų157.166%0.66479%0.787SS**  trans-122.4112.1173.7-177.2-171.7162.900107.3R10E8-R10 HydrophobicContact CG-CG 4.43Å; E8-R10 PolarHBondContact O-N 3.15Å; E8-R10 IonicContact OE1-CZ 3.8Å; E8-R10 IonicContact OE1-NE 3.88Å; E8-R10 PolarHBondContact OE1-NE 3.38Å; E8-R10 IonicContact OE1-NH2 3.5Å; E8-R10 PolarHBondContact OE1-NH2 3.36Å; E8-R10 IonicContact OE2-NH2 2.72Å
9L80.4Confident77.4Confident149 Ų149157.3 Ų157.378%0.7879%0.785SS**  trans-89.8103.5179.8-175.969.8000109.7F11L9-F11 HydrophobicContact CD2-CD1 3.95Å; L9-F11 HydrophobicContact CD2-CE1 4.23Å; L9-F11 HydrophobicContact CG-CD1 3.94Å
10R83.4Confident78.2Confident204 Ų204151.5 Ų151.577%0.7776%0.755SS**  trans-91.4112.4170.7-66.6-170179.3-168.60.9110.1E8E8-R10 HydrophobicContact CG-CG 4.43Å; E8-R10 PolarHBondContact O-N 3.15Å; E8-R10 IonicContact OE1-CZ 3.8Å; E8-R10 IonicContact OE1-NE 3.88Å; E8-R10 PolarHBondContact OE1-NE 3.38Å; E8-R10 IonicContact OE1-NH2 3.5Å; E8-R10 PolarHBondContact OE1-NH2 3.36Å; E8-R10 IonicContact OE2-NH2 2.72Å
11F85.6Confident79Confident145 Ų145149.2 Ų149.264%0.63674%0.739SS**  trans-135.2154.5173.967.3-75.4000109.4L9 Y13L9-F11 HydrophobicContact CD2-CD1 3.95Å; L9-F11 HydrophobicContact CD2-CE1 4.23Å; L9-F11 HydrophobicContact CG-CD1 3.94Å; F11-Y13 AromaticContact CD2-CD1 3.98Å; F11-Y13 HydrophobicContact CD2-CD1 3.98Å; F11-Y13 AromaticContact CE2-CD1 3.64Å; F11-Y13 HydrophobicContact CE2-CD1 3.64Å; F11-Y13 AromaticContact CE2-CE1 3.88Å; F11-Y13 HydrophobicContact CE2-CE1 3.88Å
12S90.2Very high81.4Confident119 Ų119140.2 Ų140.283%0.83269%0.692SS**  trans-125.5143.7169.254.30000109.1
13Y90.8Very high83.1Confident202 Ų202132.2 Ų132.279%0.79266%0.661SS**  trans-139.4158.5172.666.6-82.1000108.2F11F11-Y13 AromaticContact CD2-CD1 3.98Å; F11-Y13 HydrophobicContact CD2-CD1 3.98Å; F11-Y13 AromaticContact CE2-CD1 3.64Å; F11-Y13 HydrophobicContact CE2-CD1 3.64Å; F11-Y13 AromaticContact CE2-CE1 3.88Å; F11-Y13 HydrophobicContact CE2-CE1 3.88Å
14R90.5Very high85Confident203 Ų203132.3 Ų132.377%0.76666%0.656SS**  trans-142.2144.5171.361.3-180179.9175.21.8108.5L16R14-L16 HydrophobicContact CG-CG 4.32Å
15F89.4Confident86.8Confident167 Ų167129.6 Ų129.673%0.73264%0.639SS**  trans-86.5144.7159.9-162-120.6000107.9C26F15-C26 HydrophobicContact CE1-CB 4.01Å; F15-C26 VanDerWaalsContact CE1-SG 3.51Å
16L91.2Very high88Confident106 Ų106125.2 Ų125.256%0.55561%0.608SS**  trans-132143.1170.7-67.4175.8000105.9R14R14-L16 HydrophobicContact CG-CG 4.32Å
17C93.7Very high89.1Confident54 Ų54118.5 Ų118.537%0.36560%0.598SS.*PPolyproline II helixtrans-70.6145.4168.9-53.10000109.7Y21 C26C17-Y21 WeakPolarHBondContact CB-O 3.47Å; C17-C26 WeakPolarHBondContact CA-SG 3.37Å; C17-C26 HydrophobicContact CB-CB 3.64Å; C17-C26 WeakPolarHBondContact CB-SG 3.32Å; C17-C26 PolarHBondContact N-SG 3.18Å; C17-C26 VanDerWaalsContact SG-CA 3.57Å; C17-C26 WeakPolarHBondContact SG-CB 3.46Å; C17-C26 CovalentContact SG-SG 2.04Å; C17-C26 PolarHBondContact SG-SG 3.47Å
18D94.1Very high90.2Very high130 Ų130114.2 Ų114.270%0.69557%0.571SS**PPolyproline II helixtrans-65.8165.1166.3-73.8-49.5000110.7H20 Y21D18-H20 PolarHBondContact O-N 3.31Å; D18-Y21 HydrophobicContact CB-CD2 3.91Å; D18-Y21 PolarHBondContact O-N 3.46Å
19E93.6Very high91.1Very high160 Ų160113.1 Ų113.175%0.74857%0.565SS**THydrogen-bonded Turntrans-55.7135178.1-169.6174.3-159.900110.9Y21E19-Y21 VanDerWaalsContact C-N 3.27Å; E19-Y21 WeakPolarHBondContact O-CD2 3.46Å; E19-Y21 PolarHBondContact O-N 3.33Å
20H94.9Very high91.9Very high42 Ų42106.2 Ų106.219%0.19453%0.529CS..THydrogen-bonded Turntrans67.79.1-174.5-52.8-47.3000116.6D18 Y22 F29 C30 R31D18-H20 PolarHBondContact O-N 3.31Å; H20-Y22 WeakPolarHBondContact O-CD2 3.46Å; H20-Y22 WeakPolarHBondContact O-CE2 3.28Å; H20-F29 HydrophobicContact CB-CD2 4Å; H20-F29 HydrophobicContact CB-CE2 3.55Å; H20-F29 HydrophobicContact CB-CZ 4.13Å; H20-F29 CarbonylContact O-C 3.58Å; H20-F29 WeakPolarHBondContact O-CA 3.2Å; H20-C30 VanDerWaalsContact CB-O 3.24Å; H20-C30 WeakPolarHBondContact CB-O 3.5Å; H20-C30 PolarHBondContact O-N 3.35Å; H20-R31 HydrophobicContact CB-CB 4.22Å; H20-R31 WeakPolarHBondContact NE2-CD 3.38Å
21Y94.9Very high92.4Very high104 Ų104103.5 Ų103.541%0.40852%0.519SS..EExtended strand (participates in β ladder)trans-104.3138.6171.7-73.3-89.6000112.8C17 D18 E19 C26 V28 F29C17-Y21 WeakPolarHBondContact CB-O 3.47Å; D18-Y21 HydrophobicContact CB-CD2 3.91Å; D18-Y21 PolarHBondContact O-N 3.46Å; E19-Y21 VanDerWaalsContact C-N 3.27Å; E19-Y21 WeakPolarHBondContact O-CD2 3.46Å; E19-Y21 PolarHBondContact O-N 3.33Å; Y21-C26 VanDerWaalsContact CD1-O 3.3Å; Y21-C26 WeakPolarHBondContact CD1-O 3.4Å; Y21-V28 CarbonylContact C-O 3.55Å; Y21-V28 WeakPolarHBondContact CA-O 3.41Å; Y21-F29 HydrophobicContact CD1-CB 4.2Å; Y21-F29 HydrophobicContact CD1-CD2 4.33Å; Y21-F29 HydrophobicContact CD2-CD2 4.02Å; Y21-F29 HydrophobicContact CE1-CB 3.89Å; Y21-F29 AromaticContact CE1-CD2 3.98Å; Y21-F29 HydrophobicContact CE1-CD2 3.98Å; Y21-F29 HydrophobicContact CE1-CG 4.39Å; Y21-F29 AromaticContact CE2-CD2 3.63Å; Y21-F29 HydrophobicContact CE2-CD2 3.63Å; Y21-F29 HydrophobicContact CE2-CE2 4.11Å; Y21-F29 HydrophobicContact CG-CD2 4.36Å; Y21-F29 AromaticContact CZ-CD2 3.62Å
22Y94Very high92.9Very high62 Ų6299.7 Ų99.724%0.24351%0.508CS..EExtended strand (participates in β ladder)trans-140.7173.1-169.7-61.1-102.3000112.7H20 C26 S27 V28 C30 C42 R45 G46H20-Y22 WeakPolarHBondContact O-CD2 3.46Å; H20-Y22 WeakPolarHBondContact O-CE2 3.28Å; Y22-C26 CarbonylContact O-C 3.36Å; Y22-C26 VanDerWaalsContact O-CA 3.28Å; Y22-C26 WeakPolarHBondContact O-CA 3.38Å; Y22-S27 PolarHBondContact O-N 3.48Å; Y22-S27 VanDerWaalsContact O-N 3.11Å; Y22-V28 PolarHBondContact N-O 3.26Å; Y22-V28 PolarHBondContact O-N 3.36Å; Y22-V28 VanDerWaalsContact O-N 3.09Å; Y22-C30 HydrophobicContact CD2-CB 4.29Å; Y22-C30 HydrophobicContact CE2-CB 4.11Å; Y22-C30 WeakPolarHBondContact CE2-O 3.44Å; Y22-C42 HydrophobicContact CE2-CB 4.33Å; Y22-R45 VanDerWaalsContact CB-C 3.48Å; Y22-R45 WeakPolarHBondContact CB-O 3.49Å; Y22-G46 VanDerWaalsContact CG-CA 3.43Å
23G90.5Very high93.1Very high27 Ų2799.1 Ų99.128%0.27849%0.488SS..THydrogen-bonded Turntrans85.1168.6178.200000113.2G25 C26G23-G25 PolarHBondContact O-N 3.15Å; G23-C26 PolarHBondContact O-N 3.46Å
24D88.8Confident93.3Very high149 Ų14995 Ų9580%0.79748%0.48SS*.THydrogen-bonded Turntrans-63.9-9.3-168.1-53.7-69.2000114.7R45D24-R45 IonicContact OD2-NH2 2.71Å; D24-R45 PolarHBondContact OD2-NH2 3.36Å
25G91Very high93.4Very high53 Ų5388 Ų8855%0.54646%0.457SS..THydrogen-bonded Turntrans-131.920.3172.600000114.4G23 S27G23-G25 PolarHBondContact O-N 3.15Å; G25-S27 PolarHBondContact O-N 3.08Å
26C92.9Very high93.6Very high22 Ų2284.5 Ų84.515%0.14946%0.46CS..THydrogen-bonded Turntrans53.534.1-178.7-52.20000114.4F15 C17 Y21 Y22 G23F15-C26 HydrophobicContact CE1-CB 4.01Å; F15-C26 VanDerWaalsContact CE1-SG 3.51Å; C17-C26 WeakPolarHBondContact CA-SG 3.37Å; C17-C26 HydrophobicContact CB-CB 3.64Å; C17-C26 WeakPolarHBondContact CB-SG 3.32Å; C17-C26 PolarHBondContact N-SG 3.18Å; C17-C26 VanDerWaalsContact SG-CA 3.57Å; C17-C26 WeakPolarHBondContact SG-CB 3.46Å; C17-C26 CovalentContact SG-SG 2.04Å; C17-C26 PolarHBondContact SG-SG 3.47Å; Y21-C26 VanDerWaalsContact CD1-O 3.3Å; Y21-C26 WeakPolarHBondContact CD1-O 3.4Å; Y22-C26 CarbonylContact O-C 3.36Å; Y22-C26 VanDerWaalsContact O-CA 3.28Å; Y22-C26 WeakPolarHBondContact O-CA 3.38Å; G23-C26 PolarHBondContact O-N 3.46Å
27S93.7Very high93.6Very high98 Ų9886.9 Ų86.969%0.68547%0.466SS*.  trans-98.6-13.6-172.454.90000114.5Y22 G25Y22-S27 PolarHBondContact O-N 3.48Å; Y22-S27 VanDerWaalsContact O-N 3.11Å; G25-S27 PolarHBondContact O-N 3.08Å
28V95.2Very high93.6Very high60 Ų6084.3 Ų84.336%0.36445%0.449SS..EExtended strand (participates in β ladder)trans-95.3115179.7-177.60000108.9Y21 Y22 G46Y21-V28 CarbonylContact C-O 3.55Å; Y21-V28 WeakPolarHBondContact CA-O 3.41Å; Y22-V28 PolarHBondContact N-O 3.26Å; Y22-V28 PolarHBondContact O-N 3.36Å; Y22-V28 VanDerWaalsContact O-N 3.09Å; V28-G46 WeakPolarHBondContact CG1-O 3.47Å
29F94.8Very high93.7Very high120 Ų12079.6 Ų79.653%0.52642%0.422SS..EExtended strand (participates in β ladder)trans-92.6123.6174.3179.9-97.3000110.9H20 Y21 R31H20-F29 HydrophobicContact CB-CD2 4Å; H20-F29 HydrophobicContact CB-CE2 3.55Å; H20-F29 HydrophobicContact CB-CZ 4.13Å; H20-F29 CarbonylContact O-C 3.58Å; H20-F29 WeakPolarHBondContact O-CA 3.2Å; Y21-F29 HydrophobicContact CD1-CB 4.2Å; Y21-F29 HydrophobicContact CD1-CD2 4.33Å; Y21-F29 HydrophobicContact CD2-CD2 4.02Å; Y21-F29 HydrophobicContact CE1-CB 3.89Å; Y21-F29 AromaticContact CE1-CD2 3.98Å; Y21-F29 HydrophobicContact CE1-CD2 3.98Å; Y21-F29 HydrophobicContact CE1-CG 4.39Å; Y21-F29 AromaticContact CE2-CD2 3.63Å; Y21-F29 HydrophobicContact CE2-CD2 3.63Å; Y21-F29 HydrophobicContact CE2-CE2 4.11Å; Y21-F29 HydrophobicContact CG-CD2 4.36Å; Y21-F29 AromaticContact CZ-CD2 3.62Å; F29-R31 HydrophobicContact CE1-CB 4.34Å; F29-R31 HydrophobicContact CZ-CB 4.16Å
30C95.7Very high93.8Very high4 Ų472.6 Ų72.63%0.02739%0.389CS..  trans-143123.3172.5-173.70000110.8H20 Y22 C42 G46H20-C30 VanDerWaalsContact CB-O 3.24Å; H20-C30 WeakPolarHBondContact CB-O 3.5Å; H20-C30 PolarHBondContact O-N 3.35Å; Y22-C30 HydrophobicContact CD2-CB 4.29Å; Y22-C30 HydrophobicContact CE2-CB 4.11Å; Y22-C30 WeakPolarHBondContact CE2-O 3.44Å; C30-C42 HydrophobicContact CB-CB 3.78Å; C30-C42 WeakPolarHBondContact CB-SG 3.45Å; C30-C42 PolarHBondContact O-SG 3.27Å; C30-C42 VanDerWaalsContact SG-CA 3.59Å; C30-C42 WeakPolarHBondContact SG-CB 3.46Å; C30-C42 CovalentContact SG-SG 2.04Å; C30-C42 PolarHBondContact SG-SG 3.04Å; C30-G46 VanDerWaalsContact CB-O 3.32Å; C30-G46 WeakPolarHBondContact CB-O 3.44Å
31R95.3Very high93.9Very high147 Ų14773.8 Ų73.856%0.55540%0.399SS*.  trans-119.4126.1171.2174.5171.5176.2161.40.7108.7H20 F29 F40H20-R31 HydrophobicContact CB-CB 4.22Å; H20-R31 WeakPolarHBondContact NE2-CD 3.38Å; F29-R31 HydrophobicContact CE1-CB 4.34Å; F29-R31 HydrophobicContact CZ-CB 4.16Å; R31-F40 WeakPolarHBondContact O-CE2 3.45Å
32P95.1Very high93.9Very high64 Ų6470 Ų7042%0.41639%0.388SS..  trans-56.5145.6177.4-26.235.5000112.6F40 C42P32-F40 VanDerWaalsContact CA-O 3.32Å; P32-F40 WeakPolarHBondContact CA-O 3.18Å; P32-C42 HydrophobicContact CG-CB 4.48Å
33R95.1Very high93.9Very high107 Ų10767.5 Ų67.540%0.40438%0.381SS..EExtended strand (participates in β ladder)trans-139.5153.1178.7-69.7-172.4174.4-89.53111.5D35 G38 F40R33-D35 IonicContact CZ-OD2 2.89Å; R33-D35 IonicContact NH1-OD1 3.73Å; R33-D35 IonicContact NH1-OD2 3.16Å; R33-D35 PolarHBondContact NH1-OD2 2.95Å; R33-G38 CarbonylContact C-O 3.39Å; R33-G38 VanDerWaalsContact C-O 3.27Å; R33-G38 WeakPolarHBondContact CB-O 3.41Å; R33-F40 HydrophobicContact CB-CD1 4.35Å; R33-F40 HydrophobicContact CB-CE1 4.03Å; R33-F40 HydrophobicContact CB-CZ 4.24Å; R33-F40 HydrophobicContact CG-CE1 4.22Å; R33-F40 HydrophobicContact CG-CZ 4.06Å; R33-F40 PolarHBondContact N-O 3.33Å; R33-F40 PolarHBondContact O-N 3.03Å; R33-F40 VanDerWaalsContact O-O 3.1Å
34D94.5Very high93.9Very high116 Ų11675.2 Ų75.262%0.6241%0.41SS*.EExtended strand (participates in β ladder)trans-146.559.2168.1-157.743.7000107.6G38 H39 N51D34-G38 PolarHBondContact N-O 2.79Å; D34-H39 IonicContact OD1-CE1 2.89Å; D34-H39 IonicContact OD1-CG 3.87Å; D34-H39 IonicContact OD1-ND1 2.66Å; D34-H39 PolarHBondContact OD1-ND1 3.22Å; D34-N51 PolarHBondContact OD1-ND2 2.91Å
35D94Very high94Very high55 Ų5575.6 Ų75.629%0.29440%0.4SS..EExtended strand (participates in β ladder)trans-142175.4-172.767.856000111.2R33 F37 G38 H39R33-D35 IonicContact CZ-OD2 2.89Å; R33-D35 IonicContact NH1-OD1 3.73Å; R33-D35 IonicContact NH1-OD2 3.16Å; R33-D35 PolarHBondContact NH1-OD2 2.95Å; D35-F37 PolarHBondContact O-N 3.48Å; D35-F37 WeakPolarHBondContact OD1-CA 3.47Å; D35-F37 VanDerWaalsContact OD1-CB 3.28Å; D35-F37 WeakPolarHBondContact OD1-CB 3.41Å; D35-F37 WeakPolarHBondContact OD1-CD2 3.4Å; D35-F37 PolarHBondContact OD1-N 3.44Å; D35-G38 PolarHBondContact N-O 3.34Å; D35-G38 VanDerWaalsContact N-O 3.1Å; D35-G38 CarbonylContact O-C 3.5Å; D35-G38 PolarHBondContact O-N 2.94Å; D35-G38 VanDerWaalsContact O-O 3.14Å; D35-H39 PolarHBondContact O-NE2 2.92Å
36A91.9Very high94.1Very high95 Ų9573.3 Ų73.379%0.78538%0.376SS*.THydrogen-bonded Turntrans-61.9-8.7-176.500000115.1
37F91.8Very high94.1Very high156 Ų15676.3 Ų76.368%0.68439%0.388SS*.THydrogen-bonded Turntrans-99.10.3172.5-52.6-80.7000113.3D35 T60D35-F37 PolarHBondContact O-N 3.48Å; D35-F37 WeakPolarHBondContact OD1-CA 3.47Å; D35-F37 VanDerWaalsContact OD1-CB 3.28Å; D35-F37 WeakPolarHBondContact OD1-CB 3.41Å; D35-F37 WeakPolarHBondContact OD1-CD2 3.4Å; D35-F37 PolarHBondContact OD1-N 3.44Å; F37-T60 WeakPolarHBondContact O-CG2 3.47Å
38G93.3Very high94.2Very high0 Ų074.8 Ų74.80%037%0.372CS..EExtended strand (participates in β ladder)trans154.9149.1169.300000114.7R33 D34 D35 Y58R33-G38 CarbonylContact C-O 3.39Å; R33-G38 VanDerWaalsContact C-O 3.27Å; R33-G38 WeakPolarHBondContact CB-O 3.41Å; D34-G38 PolarHBondContact N-O 2.79Å; D35-G38 PolarHBondContact N-O 3.34Å; D35-G38 VanDerWaalsContact N-O 3.1Å; D35-G38 CarbonylContact O-C 3.5Å; D35-G38 PolarHBondContact O-N 2.94Å; D35-G38 VanDerWaalsContact O-O 3.14Å; G38-Y58 WeakPolarHBondContact CA-O 3.02Å
39H95.9Very high94.2Very high31 Ų3175.8 Ų75.814%0.14437%0.374CS..EExtended strand (participates in β ladder)trans-116.286.9176.2-63.8-84.2000109.6D34 D35 N51 W54 C59D34-H39 IonicContact OD1-CE1 2.89Å; D34-H39 IonicContact OD1-CG 3.87Å; D34-H39 IonicContact OD1-ND1 2.66Å; D34-H39 PolarHBondContact OD1-ND1 3.22Å; D35-H39 PolarHBondContact O-NE2 2.92Å; H39-N51 VanDerWaalsContact C-CG 3.42Å; H39-N51 VanDerWaalsContact C-ND2 3.33Å; H39-N51 HydrophobicContact CB-CB 4.14Å; H39-N51 WeakPolarHBondContact O-CB 3.24Å; H39-N51 PolarHBondContact O-N 3.44Å; H39-W54 HydrophobicContact CB-CB 4.24Å; H39-W54 HydrophobicContact CB-CD2 3.81Å; H39-W54 HydrophobicContact CB-CG 3.6Å; H39-W54 AromaticContact CD2-CD2 3.54Å; H39-W54 AromaticContact CD2-CE2 3.4Å; H39-W54 VanDerWaalsContact CD2-CE2 3.4Å; H39-W54 AromaticContact CD2-CE3 3.64Å; H39-W54 AromaticContact CD2-CH2 3.56Å; H39-W54 AromaticContact CD2-CZ2 3.44Å; H39-W54 VanDerWaalsContact CD2-CZ2 3.44Å; H39-W54 WeakPolarHBondContact CD2-CZ2 3.04Å; H39-W54 AromaticContact CD2-CZ3 3.65Å; H39-W54 AromaticContact CE1-CZ2 4Å; H39-W54 AromaticContact CG-CD2 3.79Å; H39-W54 AromaticContact CG-CE2 3.54Å; H39-W54 AromaticContact CG-CZ2 3.92Å; H39-W54 AromaticContact CG-NE1 3.68Å; H39-W54 AromaticContact NE2-CE2 3.95Å; H39-W54 AromaticContact NE2-CH2 3.57Å; H39-W54 AromaticContact NE2-CZ2 3.5Å; H39-C59 PolarHBondContact N-O 3.23Å; H39-C59 WeakPolarHBondContact O-CB 3.34Å
40F96.7Very high94.3Very high13 Ų1372.2 Ų72.26%0.05736%0.364CS..EExtended strand (participates in β ladder)trans-154.7157.8-172.963.8-94.8000115.8R31 P32 R33 I48 I49 N51 Y58 C59R31-F40 WeakPolarHBondContact O-CE2 3.45Å; P32-F40 VanDerWaalsContact CA-O 3.32Å; P32-F40 WeakPolarHBondContact CA-O 3.18Å; R33-F40 HydrophobicContact CB-CD1 4.35Å; R33-F40 HydrophobicContact CB-CE1 4.03Å; R33-F40 HydrophobicContact CB-CZ 4.24Å; R33-F40 HydrophobicContact CG-CE1 4.22Å; R33-F40 HydrophobicContact CG-CZ 4.06Å; R33-F40 PolarHBondContact N-O 3.33Å; R33-F40 PolarHBondContact O-N 3.03Å; R33-F40 VanDerWaalsContact O-O 3.1Å; F40-I48 HydrophobicContact CB-CG2 3.79Å; F40-I48 HydrophobicContact CD1-CG2 4.23Å; F40-I48 HydrophobicContact CD2-CB 4.48Å; F40-I48 HydrophobicContact CD2-CG1 4.18Å; F40-I48 HydrophobicContact CD2-CG2 3.9Å; F40-I48 HydrophobicContact CE2-CD1 4.37Å; F40-I48 HydrophobicContact CE2-CG1 4.13Å; F40-I48 HydrophobicContact CG-CG2 3.74Å; F40-I48 HydrophobicContact CZ-CD1 4.44Å; F40-I49 WeakPolarHBondContact CA-O 3.28Å; F40-I49 WeakPolarHBondContact CB-O 3.46Å; F40-N51 WeakPolarHBondContact CA-OD1 3.2Å; F40-N51 PolarHBondContact N-ND2 3.11Å; F40-Y58 WeakPolarHBondContact CD1-O 3.38Å; F40-C59 HydrophobicContact CB-CB 3.95Å; F40-C59 HydrophobicContact CD1-CB 4.23Å
41T96.7Very high94.3Very high66 Ų6674.1 Ų74.141%0.40537%0.373SS..EExtended strand (participates in β ladder)trans-110.1168.7168.557.80000110.8I49T41-I49 PolarHBondContact N-O 3.42Å; T41-I49 PolarHBondContact O-N 3.47Å; T41-I49 PolarHBondContact OG1-O 2.93Å
42C95.5Very high94.2Very high24 Ų2473.2 Ų73.216%0.16239%0.39CS..EExtended strand (participates in β ladder)trans-110.4126-179.5-59.70000110.1Y22 C30 P32 E47Y22-C42 HydrophobicContact CE2-CB 4.33Å; C30-C42 HydrophobicContact CB-CB 3.78Å; C30-C42 WeakPolarHBondContact CB-SG 3.45Å; C30-C42 PolarHBondContact O-SG 3.27Å; C30-C42 VanDerWaalsContact SG-CA 3.59Å; C30-C42 WeakPolarHBondContact SG-CB 3.46Å; C30-C42 CovalentContact SG-SG 2.04Å; C30-C42 PolarHBondContact SG-SG 3.04Å; P32-C42 HydrophobicContact CG-CB 4.48Å; C42-E47 WeakPolarHBondContact CA-O 3.39Å
43G93.1Very high94.2Very high10 Ų1071 Ų7110%0.10338%0.379CS..  trans-78.3-175.5176.600000113.9R45 G46 E47G43-R45 PolarHBondContact O-N 3.45Å; G43-G46 PolarHBondContact O-N 3.41Å; G43-G46 VanDerWaalsContact O-N 3.12Å; G43-E47 WeakPolarHBondContact CA-OE1 3.34Å; G43-E47 PolarHBondContact N-O 3Å
44E90.2Very high94.2Very high189 Ų18968.2 Ų68.288%0.88337%0.369SS*.THydrogen-bonded Turntrans-66.7-23.2-168.7-64.1-171163.900113.6E47E44-E47 PolarHBondContact N-OE1 2.98Å
45R92.6Very high94.2Very high158 Ų15867.3 Ų67.360%0.59636%0.359SS*.THydrogen-bonded Turntrans-109.710.7178.8-43.2-171.375.1174.52.1112.4Y22 D24 G43 E47Y22-R45 VanDerWaalsContact CB-C 3.48Å; Y22-R45 WeakPolarHBondContact CB-O 3.49Å; D24-R45 IonicContact OD2-NH2 2.71Å; D24-R45 PolarHBondContact OD2-NH2 3.36Å; G43-R45 PolarHBondContact O-N 3.45Å; R45-E47 VanDerWaalsContact C-OE2 3.24Å; R45-E47 WeakPolarHBondContact CA-OE2 3.03Å; R45-E47 VanDerWaalsContact CB-OE2 3.26Å; R45-E47 WeakPolarHBondContact CB-OE2 3.22Å; R45-E47 PolarHBondContact N-OE2 3.06Å
46G91.9Very high94.1Very high4 Ų466.2 Ų66.24%0.04136%0.361CS..SBendtrans84.712.3-177.700000114.4Y22 V28 C30 G43Y22-G46 VanDerWaalsContact CG-CA 3.43Å; V28-G46 WeakPolarHBondContact CG1-O 3.47Å; C30-G46 VanDerWaalsContact CB-O 3.32Å; C30-G46 WeakPolarHBondContact CB-O 3.44Å; G43-G46 PolarHBondContact O-N 3.41Å; G43-G46 VanDerWaalsContact O-N 3.12Å
47E93.6Very high94.2Very high85 Ų8568.8 Ų68.840%0.39736%0.357SS..  trans-64.2140.8172.765.9-80.6-167.700111.9C42 G43 E44 R45 I49C42-E47 WeakPolarHBondContact CA-O 3.39Å; G43-E47 WeakPolarHBondContact CA-OE1 3.34Å; G43-E47 PolarHBondContact N-O 3Å; E44-E47 PolarHBondContact N-OE1 2.98Å; R45-E47 VanDerWaalsContact C-OE2 3.24Å; R45-E47 WeakPolarHBondContact CA-OE2 3.03Å; R45-E47 VanDerWaalsContact CB-OE2 3.26Å; R45-E47 WeakPolarHBondContact CB-OE2 3.22Å; R45-E47 PolarHBondContact N-OE2 3.06Å; E47-I49 HydrophobicContact CG-CD1 4.35Å; E47-I49 HydrophobicContact CG-CG1 4.15Å; E47-I49 PolarHBondContact O-N 3.29Å
48I95Very high94.3Very high67 Ų6767.4 Ų67.434%0.34435%0.348SS..EExtended strand (participates in β ladder)trans-78.1120.3175.9-70.3175.7000108.6F40 Y58 C59F40-I48 HydrophobicContact CB-CG2 3.79Å; F40-I48 HydrophobicContact CD1-CG2 4.23Å; F40-I48 HydrophobicContact CD2-CB 4.48Å; F40-I48 HydrophobicContact CD2-CG1 4.18Å; F40-I48 HydrophobicContact CD2-CG2 3.9Å; F40-I48 HydrophobicContact CE2-CD1 4.37Å; F40-I48 HydrophobicContact CE2-CG1 4.13Å; F40-I48 HydrophobicContact CG-CG2 3.74Å; F40-I48 HydrophobicContact CZ-CD1 4.44Å; I48-Y58 HydrophobicContact CD1-CD1 4.22Å; I48-C59 WeakPolarHBondContact CG2-SG 3.3Å
49I96Very high94.4Very high80 Ų8067.4 Ų67.441%0.4135%0.348SS..EExtended strand (participates in β ladder)trans-114.4109.2177.8-57.6176.8000108.1F40 T41 E47F40-I49 WeakPolarHBondContact CA-O 3.28Å; F40-I49 WeakPolarHBondContact CB-O 3.46Å; T41-I49 PolarHBondContact N-O 3.42Å; T41-I49 PolarHBondContact O-N 3.47Å; T41-I49 PolarHBondContact OG1-O 2.93Å; E47-I49 HydrophobicContact CG-CD1 4.35Å; E47-I49 HydrophobicContact CG-CG1 4.15Å; E47-I49 PolarHBondContact O-N 3.29Å
50C96.6Very high94.4Very high46 Ų4669 Ų6931%0.31136%0.36SS..EExtended strand (participates in β ladder)trans-61.9141.9-177.9-58.80000112.9W54 C59C50-W54 HydrophobicContact CB-CB 4.36Å; C50-W54 VanDerWaalsContact CB-O 3.24Å; C50-W54 WeakPolarHBondContact CB-O 3.04Å; C50-C59 WeakPolarHBondContact CA-SG 3.23Å; C50-C59 HydrophobicContact CB-CB 3.61Å; C50-C59 WeakPolarHBondContact CB-SG 3.31Å; C50-C59 WeakPolarHBondContact SG-CB 3.49Å; C50-C59 CovalentContact SG-SG 2.03Å; C50-C59 PolarHBondContact SG-SG 2.93Å
51N95.1Very high94.3Very high43 Ų4372.8 Ų72.823%0.2338%0.378CS..PPolyproline II helixtrans-63.5152.1169-65.1-10.6000109.3D34 H39 F40 G53 W54D34-N51 PolarHBondContact OD1-ND2 2.91Å; H39-N51 VanDerWaalsContact C-CG 3.42Å; H39-N51 VanDerWaalsContact C-ND2 3.33Å; H39-N51 HydrophobicContact CB-CB 4.14Å; H39-N51 WeakPolarHBondContact O-CB 3.24Å; H39-N51 PolarHBondContact O-N 3.44Å; F40-N51 WeakPolarHBondContact CA-OD1 3.2Å; F40-N51 PolarHBondContact N-ND2 3.11Å; N51-G53 PolarHBondContact O-N 2.81Å; N51-W54 PolarHBondContact O-N 3.26Å
52S94.1Very high94.2Very high128 Ų12870.7 Ų70.790%0.89537%0.365SS*.THydrogen-bonded Turntrans-55.7126.9-177.9-169.40000111.2
53G93.9Very high94.1Very high19 Ų1973.2 Ų73.220%0.19638%0.376CS..THydrogen-bonded Turntrans917.1-176.300000115.8N51 I63 P78N51-G53 PolarHBondContact O-N 2.81Å; G53-I63 WeakPolarHBondContact O-CB 3.45Å; G53-I63 PolarHBondContact O-N 3.19Å; G53-P78 WeakPolarHBondContact O-CB 3.03Å; G53-P78 WeakPolarHBondContact O-CG 3.38Å
54W95.2Very high94.3Very high48 Ų4874.5 Ų74.518%0.18238%0.383CS..EExtended strand (participates in β ladder)trans-123.9150.2178-62.291.8000113.1H39 C50 N51 C59 E61 P62 P78H39-W54 HydrophobicContact CB-CB 4.24Å; H39-W54 HydrophobicContact CB-CD2 3.81Å; H39-W54 HydrophobicContact CB-CG 3.6Å; H39-W54 AromaticContact CD2-CD2 3.54Å; H39-W54 AromaticContact CD2-CE2 3.4Å; H39-W54 VanDerWaalsContact CD2-CE2 3.4Å; H39-W54 AromaticContact CD2-CE3 3.64Å; H39-W54 AromaticContact CD2-CH2 3.56Å; H39-W54 AromaticContact CD2-CZ2 3.44Å; H39-W54 VanDerWaalsContact CD2-CZ2 3.44Å; H39-W54 WeakPolarHBondContact CD2-CZ2 3.04Å; H39-W54 AromaticContact CD2-CZ3 3.65Å; H39-W54 AromaticContact CE1-CZ2 4Å; H39-W54 AromaticContact CG-CD2 3.79Å; H39-W54 AromaticContact CG-CE2 3.54Å; H39-W54 AromaticContact CG-CZ2 3.92Å; H39-W54 AromaticContact CG-NE1 3.68Å; H39-W54 AromaticContact NE2-CE2 3.95Å; H39-W54 AromaticContact NE2-CH2 3.57Å; H39-W54 AromaticContact NE2-CZ2 3.5Å; C50-W54 HydrophobicContact CB-CB 4.36Å; C50-W54 VanDerWaalsContact CB-O 3.24Å; C50-W54 WeakPolarHBondContact CB-O 3.04Å; N51-W54 PolarHBondContact O-N 3.26Å; W54-C59 HydrophobicContact CB-CB 4.26Å; W54-E61 CarbonylContact C-O 3.56Å; W54-E61 WeakPolarHBondContact CA-O 3.32Å; W54-P62 HydrophobicContact CE3-CB 4.32Å; W54-P62 HydrophobicContact CH2-CB 4.44Å; W54-P62 HydrophobicContact CZ3-CB 4.06Å; W54-P62 HydrophobicContact CZ3-CG 4.46Å; W54-P78 HydrophobicContact CD2-CG 4.14Å; W54-P78 HydrophobicContact CH2-CG 4.37Å; W54-P78 HydrophobicContact CZ2-CG 3.67Å
55K94.4Very high94.6Very high96 Ų9667.3 Ų67.342%0.41735%0.351SS..EExtended strand (participates in β ladder)trans-143.8178.3-17866.3174173.2115.10112.2C59 T60 E61 P62 I63K55-C59 CarbonylContact O-C 3.58Å; K55-C59 VanDerWaalsContact O-CA 3.24Å; K55-C59 WeakPolarHBondContact O-CA 3.46Å; K55-T60 PolarHBondContact O-N 3.37Å; K55-E61 HydrophobicContact CD-CB 4.49Å; K55-E61 WeakPolarHBondContact CE-OE2 3.12Å; K55-E61 HydrophobicContact CG-CB 3.69Å; K55-E61 WeakPolarHBondContact CG-O 3.07Å; K55-E61 PolarHBondContact N-O 3.44Å; K55-E61 IonicContact NZ-OE2 2.74Å; K55-E61 PolarHBondContact NZ-OE2 2.89Å; K55-E61 PolarHBondContact O-N 2.9Å; K55-E61 VanDerWaalsContact O-N 3.13Å; K55-P62 VanDerWaalsContact CE-O 3.31Å; K55-P62 WeakPolarHBondContact CE-O 3.49Å; K55-I63 HydrophobicContact CB-CD1 4.29Å; K55-I63 HydrophobicContact CB-CG1 3.94Å; K55-I63 HydrophobicContact CD-CG1 4.15Å; K55-I63 HydrophobicContact CG-CG1 3.96Å
56G93.4Very high94.7Very high33 Ų3365 Ų6534%0.3436%0.356SS..SBendtrans87.9167.8-177.600000112.8Y58 C59G56-Y58 PolarHBondContact O-N 3.09Å; G56-Y58 VanDerWaalsContact O-N 3.1Å; G56-C59 PolarHBondContact O-N 2.79Å
57Q93.4Very high94.8Very high149 Ų14967.9 Ų67.970%0.69639%0.386SS*.THydrogen-bonded Turntrans-57.5-29.5-170.5-179.3176.4-19.800114.5
58Y93.9Very high94.9Very high126 Ų12664.8 Ų64.849%0.49437%0.373SS..THydrogen-bonded Turntrans-117.713.9178.2-60.5-74.8000112.6G38 F40 I48 G56 T60G38-Y58 WeakPolarHBondContact CA-O 3.02Å; F40-Y58 WeakPolarHBondContact CD1-O 3.38Å; I48-Y58 HydrophobicContact CD1-CD1 4.22Å; G56-Y58 PolarHBondContact O-N 3.09Å; G56-Y58 VanDerWaalsContact O-N 3.1Å; Y58-T60 VanDerWaalsContact C-N 3.27Å; Y58-T60 PolarHBondContact O-N 3.48Å
59C95.6Very high95Very high0 Ų064.1 Ų64.10%037%0.371CS..SBendtrans55.441.8180-48.50000113.1H39 F40 I48 C50 W54 K55 G56H39-C59 PolarHBondContact N-O 3.23Å; H39-C59 WeakPolarHBondContact O-CB 3.34Å; F40-C59 HydrophobicContact CB-CB 3.95Å; F40-C59 HydrophobicContact CD1-CB 4.23Å; I48-C59 WeakPolarHBondContact CG2-SG 3.3Å; C50-C59 WeakPolarHBondContact CA-SG 3.23Å; C50-C59 HydrophobicContact CB-CB 3.61Å; C50-C59 WeakPolarHBondContact CB-SG 3.31Å; C50-C59 WeakPolarHBondContact SG-CB 3.49Å; C50-C59 CovalentContact SG-SG 2.03Å; C50-C59 PolarHBondContact SG-SG 2.93Å; W54-C59 HydrophobicContact CB-CB 4.26Å; K55-C59 CarbonylContact O-C 3.58Å; K55-C59 VanDerWaalsContact O-CA 3.24Å; K55-C59 WeakPolarHBondContact O-CA 3.46Å; G56-C59 PolarHBondContact O-N 2.79Å
60T95.1Very high94.8Very high66 Ų6669.3 Ų69.341%0.40539%0.393SS..  trans-102.2-15.6-17847.80000113.4F37 K55 Y58F37-T60 WeakPolarHBondContact O-CG2 3.47Å; K55-T60 PolarHBondContact O-N 3.37Å; Y58-T60 VanDerWaalsContact C-N 3.27Å; Y58-T60 PolarHBondContact O-N 3.48Å
61E94Very high94.7Very high91 Ų9174.2 Ų74.243%0.42541%0.411SS..EExtended strand (participates in β ladder)trans-92.1128.3176.1-72.7171.3-140.400109.6W54 K55W54-E61 CarbonylContact C-O 3.56Å; W54-E61 WeakPolarHBondContact CA-O 3.32Å; K55-E61 HydrophobicContact CD-CB 4.49Å; K55-E61 WeakPolarHBondContact CE-OE2 3.12Å; K55-E61 HydrophobicContact CG-CB 3.69Å; K55-E61 WeakPolarHBondContact CG-O 3.07Å; K55-E61 PolarHBondContact N-O 3.44Å; K55-E61 IonicContact NZ-OE2 2.74Å; K55-E61 PolarHBondContact NZ-OE2 2.89Å; K55-E61 PolarHBondContact O-N 2.9Å; K55-E61 VanDerWaalsContact O-N 3.13Å
62P95.1Very high94.8Very high22 Ų2274.4 Ų74.414%0.14341%0.411CS..EExtended strand (participates in β ladder)trans-68.9150.7171.228.2-33.1000111.2W54 K55 C75 P78W54-P62 HydrophobicContact CE3-CB 4.32Å; W54-P62 HydrophobicContact CH2-CB 4.44Å; W54-P62 HydrophobicContact CZ3-CB 4.06Å; W54-P62 HydrophobicContact CZ3-CG 4.46Å; K55-P62 VanDerWaalsContact CE-O 3.31Å; K55-P62 WeakPolarHBondContact CE-O 3.49Å; P62-C75 VanDerWaalsContact CG-O 3.32Å; P62-C75 WeakPolarHBondContact CG-O 3.44Å; P62-P78 HydrophobicContact CB-CG 4.09Å
63I94.9Very high94.8Very high77 Ų7768.6 Ų68.640%0.39537%0.371SS..  trans-90.9114167.4-59.6174.8000107.1G53 K55 P78 G79G53-I63 WeakPolarHBondContact O-CB 3.45Å; G53-I63 PolarHBondContact O-N 3.19Å; K55-I63 HydrophobicContact CB-CD1 4.29Å; K55-I63 HydrophobicContact CB-CG1 3.94Å; K55-I63 HydrophobicContact CD-CG1 4.15Å; K55-I63 HydrophobicContact CG-CG1 3.96Å; I63-P78 WeakPolarHBondContact O-CA 3.45Å; I63-G79 PolarHBondContact O-N 3.01Å
64C95.8Very high94.9Very high37 Ų3771.1 Ų71.125%0.2538%0.377CS..PPolyproline II helixtrans-67.6171.5-179.8-500000112.1C68 C75 E80C64-C68 HydrophobicContact CB-CB 4.2Å; C64-C75 WeakPolarHBondContact CA-SG 3.24Å; C64-C75 HydrophobicContact CB-CB 3.71Å; C64-C75 WeakPolarHBondContact CB-SG 3.22Å; C64-C75 PolarHBondContact N-SG 3.26Å; C64-C75 WeakPolarHBondContact SG-CB 3.46Å; C64-C75 PolarHBondContact SG-N 3.04Å; C64-C75 CovalentContact SG-SG 2.04Å; C64-C75 PolarHBondContact SG-SG 3Å; C64-E80 CarbonylContact C-O 3.56Å; C64-E80 WeakPolarHBondContact CA-O 3.26Å; C64-E80 WeakPolarHBondContact CB-O 3.39Å
65L95.9Very high94.9Very high38 Ų3869.6 Ų69.620%0.19937%0.373CS..PPolyproline II helixtrans-50.9130.1175.9-17370.1000110.7G67 C68 E80 C81 R90 Y91L65-G67 PolarHBondContact O-N 3.37Å; L65-C68 HydrophobicContact CB-CB 4.46Å; L65-C68 WeakPolarHBondContact O-CB 3.5Å; L65-C68 PolarHBondContact O-N 2.94Å; L65-E80 PolarHBondContact N-O 3.07Å; L65-C81 HydrophobicContact CB-CB 3.91Å; L65-C81 HydrophobicContact CD2-CB 4.44Å; L65-R90 HydrophobicContact CD2-CG 4.05Å; L65-Y91 HydrophobicContact CD2-CD1 4.01Å; L65-Y91 HydrophobicContact CD2-CE1 3.76Å; L65-Y91 HydrophobicContact CG-CE1 4.37Å
66P95.2Very high94.8Very high110 Ų11069.5 Ų69.571%0.71438%0.377SS*.THydrogen-bonded Turntrans-56.5124.4176.8-27.135.9000111.6
67G94.3Very high94.7Very high64 Ų6474.6 Ų74.666%0.6639%0.39SS*.THydrogen-bonded Turntrans98-11.4-17500000115.2L65 D69 Y91L65-G67 PolarHBondContact O-N 3.37Å; G67-D69 PolarHBondContact O-N 3.22Å; G67-Y91 WeakPolarHBondContact O-CB 3.01Å
68C96.5Very high94.7Very high20 Ų2070 Ų7014%0.13537%0.373CS..  trans-55.9131.9172.4-168.60000110.9C64 L65 C81C64-C68 HydrophobicContact CB-CB 4.2Å; L65-C68 HydrophobicContact CB-CB 4.46Å; L65-C68 WeakPolarHBondContact O-CB 3.5Å; L65-C68 PolarHBondContact O-N 2.94Å; C68-C81 HydrophobicContact CB-CB 3.79Å; C68-C81 WeakPolarHBondContact CB-SG 3.34Å; C68-C81 WeakPolarHBondContact SG-CB 3.46Å; C68-C81 CovalentContact SG-SG 2.04Å; C68-C81 PolarHBondContact SG-SG 2.91Å
69D95.9Very high94.6Very high53 Ų5366 Ų6628%0.28337%0.371SS..  trans-63.9137.3-174.5-174.3-80.4000112.4G67 E71 H72 G73 Y91G67-D69 PolarHBondContact O-N 3.22Å; D69-E71 PolarHBondContact OD1-N 3.4Å; D69-H72 HydrophobicContact CB-CB 4.28Å; D69-H72 WeakPolarHBondContact OD1-CB 3.38Å; D69-H72 IonicContact OD1-CE1 3.7Å; D69-H72 IonicContact OD1-CG 2.76Å; D69-H72 PolarHBondContact OD1-N 3.37Å; D69-H72 IonicContact OD1-ND1 3.81Å; D69-H72 PolarHBondContact OD1-ND1 2.92Å; D69-H72 IonicContact OD2-ND1 3.74Å; D69-G73 WeakPolarHBondContact O-CA 3.35Å; D69-G73 PolarHBondContact O-N 2.95Å; D69-Y91 WeakPolarHBondContact CB-O 3.41Å; D69-Y91 PolarHBondContact N-O 3.39Å
70E93.2Very high94.6Very high190 Ų19069.1 Ų69.189%0.88839%0.386SS*.THydrogen-bonded Turntrans-76.4-26.2-172.6-61.1-166.715600113.9
71E94.4Very high94.7Very high148 Ų14867.3 Ų67.369%0.69238%0.375SS*.THydrogen-bonded Turntrans-95.7-39.7178.3-65.7-166.5154.500111.5D69 R84D69-E71 PolarHBondContact OD1-N 3.4Å; E71-R84 WeakPolarHBondContact O-CD 3Å; E71-R84 PolarHBondContact O-NE 2.03Å
72H95.4Very high94.8Very high47 Ų4766.3 Ų66.322%0.21837%0.369CS..THydrogen-bonded Turntrans-102.8-16.6-169-51.498.5000113.7D69 R84 F87 C92D69-H72 HydrophobicContact CB-CB 4.28Å; D69-H72 WeakPolarHBondContact OD1-CB 3.38Å; D69-H72 IonicContact OD1-CE1 3.7Å; D69-H72 IonicContact OD1-CG 2.76Å; D69-H72 PolarHBondContact OD1-N 3.37Å; D69-H72 IonicContact OD1-ND1 3.81Å; D69-H72 PolarHBondContact OD1-ND1 2.92Å; D69-H72 IonicContact OD2-ND1 3.74Å; H72-R84 WeakPolarHBondContact O-CG 3.26Å; H72-R84 PolarHBondContact O-N 3.42Å; H72-F87 HydrophobicContact CB-CB 4.25Å; H72-F87 HydrophobicContact CB-CD1 3.92Å; H72-F87 HydrophobicContact CB-CD2 4.13Å; H72-F87 HydrophobicContact CB-CE1 4.3Å; H72-F87 HydrophobicContact CB-CG 3.82Å; H72-F87 AromaticContact CD2-CD1 3.95Å; H72-F87 AromaticContact CD2-CD2 3.64Å; H72-F87 AromaticContact CD2-CE1 3.51Å; H72-F87 AromaticContact CD2-CE2 3.18Å; H72-F87 WeakPolarHBondContact CD2-CE2 3.23Å; H72-F87 AromaticContact CD2-CZ 3.09Å; H72-F87 WeakPolarHBondContact CD2-CZ 3.02Å; H72-F87 AromaticContact CG-CD1 3.8Å; H72-F87 AromaticContact CG-CE1 3.66Å; H72-F87 AromaticContact CG-CE2 3.99Å; H72-F87 AromaticContact CG-CZ 3.76Å; H72-F87 AromaticContact NE2-CE1 3.84Å; H72-F87 AromaticContact NE2-CE2 3.82Å; H72-F87 AromaticContact NE2-CZ 3.34Å; H72-F87 VanDerWaalsContact NE2-CZ 3.34Å; H72-F87 WeakPolarHBondContact NE2-CZ 3.39Å; H72-C92 HydrophobicContact CB-CB 4.43Å; H72-C92 WeakPolarHBondContact CB-O 3.34Å
73G95.6Very high94.9Very high6 Ų667.2 Ų67.26%0.06238%0.376CS..EExtended strand (participates in β ladder)trans-93.3161172.800000113.8D69 K82 R84D69-G73 WeakPolarHBondContact O-CA 3.35Å; D69-G73 PolarHBondContact O-N 2.95Å; G73-K82 CarbonylContact C-O 3.34Å; G73-K82 WeakPolarHBondContact CA-O 3.31Å; G73-R84 PolarHBondContact O-NH2 2.84Å
74F95.4Very high94.9Very high72 Ų7269.3 Ų69.332%0.31638%0.379SS..EExtended strand (participates in β ladder)trans-156.8173.8162.370.7-78.2000110.2K82 R84F74-K82 HydrophobicContact CD1-CB 3.92Å; F74-K82 WeakPolarHBondContact CD1-O 3.49Å; F74-K82 HydrophobicContact CD2-CB 4.28Å; F74-K82 HydrophobicContact CE1-CB 3.57Å; F74-K82 HydrophobicContact CE2-CB 3.96Å; F74-K82 HydrophobicContact CE2-CD 3.8Å; F74-K82 HydrophobicContact CE2-CG 4.46Å; F74-K82 HydrophobicContact CG-CB 4.26Å; F74-K82 HydrophobicContact CZ-CB 3.6Å; F74-K82 HydrophobicContact CZ-CD 3.9Å; F74-K82 HydrophobicContact CZ-CG 4.4Å; F74-K82 PolarHBondContact N-O 3.37Å; F74-K82 PolarHBondContact O-N 2.76Å; F74-R84 HydrophobicContact CD1-CG 4.35Å
75C94.8Very high94.9Very high16 Ų1673.8 Ų73.811%0.10841%0.405CS..  trans-151.1142.2174.458.40000111.6P62 C64 E80P62-C75 VanDerWaalsContact CG-O 3.32Å; P62-C75 WeakPolarHBondContact CG-O 3.44Å; C64-C75 WeakPolarHBondContact CA-SG 3.24Å; C64-C75 HydrophobicContact CB-CB 3.71Å; C64-C75 WeakPolarHBondContact CB-SG 3.22Å; C64-C75 PolarHBondContact N-SG 3.26Å; C64-C75 WeakPolarHBondContact SG-CB 3.46Å; C64-C75 PolarHBondContact SG-N 3.04Å; C64-C75 CovalentContact SG-SG 2.04Å; C64-C75 PolarHBondContact SG-SG 3Å; C75-E80 HydrophobicContact CB-CB 4.13Å; C75-E80 WeakPolarHBondContact CB-O 3.48Å
76D91.9Very high94.9Very high94 Ų9472 Ų7250%0.50340%0.396SS..SBendtrans-96.6-13173.2-55.8-38.7000111.5K82D76-K82 WeakPolarHBondContact OD2-CE 3.49Å; D76-K82 IonicContact OD2-NZ 2.79Å; D76-K82 PolarHBondContact OD2-NZ 3.07Å
77K92Very high94.9Very high140 Ų14068.4 Ų68.461%0.60937%0.369SS*.SBendtrans-138.8148.9-178-66176.8-177.5172.60110.9G79 E80K77-G79 PolarHBondContact O-N 3.46Å; K77-E80 HydrophobicContact CB-CB 4.48Å; K77-E80 WeakPolarHBondContact O-CB 3.02Å; K77-E80 PolarHBondContact O-N 3.26Å
78P94.3Very high95Very high52 Ų5267.4 Ų67.434%0.33835%0.352SS..THydrogen-bonded Turntrans-56.4135.8176-25.935.2000112.9G53 W54 P62 I63 E80G53-P78 WeakPolarHBondContact O-CB 3.03Å; G53-P78 WeakPolarHBondContact O-CG 3.38Å; W54-P78 HydrophobicContact CD2-CG 4.14Å; W54-P78 HydrophobicContact CH2-CG 4.37Å; W54-P78 HydrophobicContact CZ2-CG 3.67Å; P62-P78 HydrophobicContact CB-CG 4.09Å; I63-P78 WeakPolarHBondContact O-CA 3.45Å; P78-E80 PolarHBondContact O-N 3Å
79G92.1Very high94.9Very high44 Ų4468.5 Ų68.545%0.45437%0.366SS..THydrogen-bonded Turntrans75.21.3179.400000115.9I63 K77I63-G79 PolarHBondContact O-N 3.01Å; K77-G79 PolarHBondContact O-N 3.46Å
80E94.8Very high94.9Very high65 Ų6574 Ų7430%0.30438%0.383SS..  trans-83.8159.1170.5-163.8173.6-153.200110.9C64 L65 C75 K77 P78 K82C64-E80 CarbonylContact C-O 3.56Å; C64-E80 WeakPolarHBondContact CA-O 3.26Å; C64-E80 WeakPolarHBondContact CB-O 3.39Å; L65-E80 PolarHBondContact N-O 3.07Å; C75-E80 HydrophobicContact CB-CB 4.13Å; C75-E80 WeakPolarHBondContact CB-O 3.48Å; K77-E80 HydrophobicContact CB-CB 4.48Å; K77-E80 WeakPolarHBondContact O-CB 3.02Å; K77-E80 PolarHBondContact O-N 3.26Å; P78-E80 PolarHBondContact O-N 3Å; E80-K82 HydrophobicContact CG-CG 4.17Å; E80-K82 WeakPolarHBondContact OE1-CE 3.39Å; E80-K82 IonicContact OE1-NZ 2.55Å; E80-K82 WeakPolarHBondContact OE2-CE 3.4Å; E80-K82 IonicContact OE2-NZ 3.58Å
81C96.4Very high95.1Very high28 Ų2869 Ų6919%0.18936%0.357CS..  trans-142.4119.8166-174.10000107.7L65 C68 C92L65-C81 HydrophobicContact CB-CB 3.91Å; L65-C81 HydrophobicContact CD2-CB 4.44Å; C68-C81 HydrophobicContact CB-CB 3.79Å; C68-C81 WeakPolarHBondContact CB-SG 3.34Å; C68-C81 WeakPolarHBondContact SG-CB 3.46Å; C68-C81 CovalentContact SG-SG 2.04Å; C68-C81 PolarHBondContact SG-SG 2.91Å; C81-C92 PolarHBondContact SG-SG 3.08Å
82K96.1Very high95.2Very high69 Ų6962 Ų6230%0.332%0.324SS..EExtended strand (participates in β ladder)trans-116.3137.4178-63-171.4-177.6-175.50108.9G73 F74 D76 E80G73-K82 CarbonylContact C-O 3.34Å; G73-K82 WeakPolarHBondContact CA-O 3.31Å; F74-K82 HydrophobicContact CD1-CB 3.92Å; F74-K82 WeakPolarHBondContact CD1-O 3.49Å; F74-K82 HydrophobicContact CD2-CB 4.28Å; F74-K82 HydrophobicContact CE1-CB 3.57Å; F74-K82 HydrophobicContact CE2-CB 3.96Å; F74-K82 HydrophobicContact CE2-CD 3.8Å; F74-K82 HydrophobicContact CE2-CG 4.46Å; F74-K82 HydrophobicContact CG-CB 4.26Å; F74-K82 HydrophobicContact CZ-CB 3.6Å; F74-K82 HydrophobicContact CZ-CD 3.9Å; F74-K82 HydrophobicContact CZ-CG 4.4Å; F74-K82 PolarHBondContact N-O 3.37Å; F74-K82 PolarHBondContact O-N 2.76Å; D76-K82 WeakPolarHBondContact OD2-CE 3.49Å; D76-K82 IonicContact OD2-NZ 2.79Å; D76-K82 PolarHBondContact OD2-NZ 3.07Å; E80-K82 HydrophobicContact CG-CG 4.17Å; E80-K82 WeakPolarHBondContact OE1-CE 3.39Å; E80-K82 IonicContact OE1-NZ 2.55Å; E80-K82 WeakPolarHBondContact OE2-CE 3.4Å; E80-K82 IonicContact OE2-NZ 3.58Å
83C97.1Very high95.2Very high41 Ų4164.1 Ų64.128%0.27734%0.337SS..EExtended strand (participates in β ladder)trans-95.3143.7-174.8-50.20000111.9F87 C92C83-F87 HydrophobicContact CB-CB 4.19Å; C83-F87 VanDerWaalsContact CB-O 3.24Å; C83-F87 WeakPolarHBondContact CB-O 3.4Å; C83-C92 WeakPolarHBondContact CA-SG 3.38Å; C83-C92 HydrophobicContact CB-CB 3.64Å; C83-C92 WeakPolarHBondContact CB-SG 3.38Å; C83-C92 PolarHBondContact N-SG 2.94Å; C83-C92 WeakPolarHBondContact SG-CA 2.99Å; C83-C92 WeakPolarHBondContact SG-CB 3.03Å; C83-C92 CovalentContact SG-SG 2.04Å; C83-C92 PolarHBondContact SG-SG 3.02Å
84R95.8Very high95.2Very high121 Ų12168.2 Ų68.246%0.45736%0.357SS..PPolyproline II helixtrans-71.2161.4169.1-64.9-176.2-155.8-70.9-8.7110.6E71 H72 G73 F74 G86 F87E71-R84 WeakPolarHBondContact O-CD 3Å; E71-R84 PolarHBondContact O-NE 2.03Å; H72-R84 WeakPolarHBondContact O-CG 3.26Å; H72-R84 PolarHBondContact O-N 3.42Å; G73-R84 PolarHBondContact O-NH2 2.84Å; F74-R84 HydrophobicContact CD1-CG 4.35Å; R84-G86 PolarHBondContact O-N 3.01Å; R84-F87 PolarHBondContact O-N 3.15Å
85V95.6Very high95.3Very high131 Ų13166.1 Ų66.179%0.79435%0.351SS*.THydrogen-bonded Turntrans-54.5125.4-179.6179.40000110.5W110V85-W110 HydrophobicContact CG1-CZ2 4.07Å
86G95Very high95.3Very high2 Ų268.1 Ų68.12%0.02136%0.361CS..THydrogen-bonded Turntrans96.2-4.1-176.500000115.1R84 I96 P109R84-G86 PolarHBondContact O-N 3.01Å; G86-I96 WeakPolarHBondContact O-CB 3.49Å; G86-I96 WeakPolarHBondContact O-CG1 3.06Å; G86-I96 PolarHBondContact O-N 3.4Å; G86-P109 WeakPolarHBondContact O-CB 3.48Å
87F97.1Very high95.6Very high34 Ų3468.7 Ų68.715%0.14936%0.356CS..EExtended strand (participates in β ladder)trans-123.2154.6179.1-66.7-94.8000112.3H72 C83 R84 C92 D94 I96 P109H72-F87 HydrophobicContact CB-CB 4.25Å; H72-F87 HydrophobicContact CB-CD1 3.92Å; H72-F87 HydrophobicContact CB-CD2 4.13Å; H72-F87 HydrophobicContact CB-CE1 4.3Å; H72-F87 HydrophobicContact CB-CG 3.82Å; H72-F87 AromaticContact CD2-CD1 3.95Å; H72-F87 AromaticContact CD2-CD2 3.64Å; H72-F87 AromaticContact CD2-CE1 3.51Å; H72-F87 AromaticContact CD2-CE2 3.18Å; H72-F87 WeakPolarHBondContact CD2-CE2 3.23Å; H72-F87 AromaticContact CD2-CZ 3.09Å; H72-F87 WeakPolarHBondContact CD2-CZ 3.02Å; H72-F87 AromaticContact CG-CD1 3.8Å; H72-F87 AromaticContact CG-CE1 3.66Å; H72-F87 AromaticContact CG-CE2 3.99Å; H72-F87 AromaticContact CG-CZ 3.76Å; H72-F87 AromaticContact NE2-CE1 3.84Å; H72-F87 AromaticContact NE2-CE2 3.82Å; H72-F87 AromaticContact NE2-CZ 3.34Å; H72-F87 VanDerWaalsContact NE2-CZ 3.34Å; H72-F87 WeakPolarHBondContact NE2-CZ 3.39Å; C83-F87 HydrophobicContact CB-CB 4.19Å; C83-F87 VanDerWaalsContact CB-O 3.24Å; C83-F87 WeakPolarHBondContact CB-O 3.4Å; R84-F87 PolarHBondContact O-N 3.15Å; F87-C92 WeakPolarHBondContact CD1-O 3.24Å; F87-D94 CarbonylContact C-O 3.57Å; F87-I96 WeakPolarHBondContact O-CD1 3.46Å; F87-P109 HydrophobicContact CE2-CB 4.36Å; F87-P109 HydrophobicContact CE2-CG 3.77Å; F87-P109 HydrophobicContact CZ-CG 4Å
88S95.8Very high95.7Very high43 Ų4366.7 Ų66.730%0.30135%0.345SS..EExtended strand (participates in β ladder)trans-154.7-166.3-169.165.20000110.9C92 D94S88-C92 CarbonylContact O-C 3.25Å; S88-C92 WeakPolarHBondContact O-CA 3.19Å; S88-C92 PolarHBondContact O-N 3.18Å; S88-D94 WeakPolarHBondContact CA-O 3.03Å; S88-D94 PolarHBondContact N-O 3.07Å; S88-D94 PolarHBondContact O-N 3.22Å; S88-D94 PolarHBondContact OG-O 3.09Å
89G94.8Very high95.8Very high42 Ų4268.2 Ų68.243%0.43336%0.355SS..SBendtrans82.3-172-174.800000112.5D94G89-D94 VanDerWaalsContact CA-OD2 3.24Å; G89-D94 WeakPolarHBondContact CA-OD2 3.42Å
90R95.1Very high95.8Very high170 Ų17068.9 Ų68.964%0.64236%0.362SS*.SBendtrans-82.4-27.1-178.3-176.8173.1-178173.41.2112.8L65L65-R90 HydrophobicContact CD2-CG 4.05Å
91Y96.6Very high95.8Very high84 Ų8466.2 Ų66.233%0.32935%0.35SS..SBendtrans-117.55.1-174.7-51-69.6000112.7L65 G67 D69 D93L65-Y91 HydrophobicContact CD2-CD1 4.01Å; L65-Y91 HydrophobicContact CD2-CE1 3.76Å; L65-Y91 HydrophobicContact CG-CE1 4.37Å; G67-Y91 WeakPolarHBondContact O-CB 3.01Å; D69-Y91 WeakPolarHBondContact CB-O 3.41Å; D69-Y91 PolarHBondContact N-O 3.39Å; Y91-D93 WeakPolarHBondContact CB-OD1 3.49Å; Y91-D93 PolarHBondContact N-OD1 3.49Å; Y91-D93 PolarHBondContact O-N 3.01Å
92C97Very high95.7Very high0 Ų069.8 Ų69.80%037%0.367CS..SBendtrans68.421.1-178.5-50.90000114.7H72 C81 C83 F87 S88H72-C92 HydrophobicContact CB-CB 4.43Å; H72-C92 WeakPolarHBondContact CB-O 3.34Å; C81-C92 PolarHBondContact SG-SG 3.08Å; C83-C92 WeakPolarHBondContact CA-SG 3.38Å; C83-C92 HydrophobicContact CB-CB 3.64Å; C83-C92 WeakPolarHBondContact CB-SG 3.38Å; C83-C92 PolarHBondContact N-SG 2.94Å; C83-C92 WeakPolarHBondContact SG-CA 2.99Å; C83-C92 WeakPolarHBondContact SG-CB 3.03Å; C83-C92 CovalentContact SG-SG 2.04Å; C83-C92 PolarHBondContact SG-SG 3.02Å; F87-C92 WeakPolarHBondContact CD1-O 3.24Å; S88-C92 CarbonylContact O-C 3.25Å; S88-C92 WeakPolarHBondContact O-CA 3.19Å; S88-C92 PolarHBondContact O-N 3.18Å
93D95.9Very high95.6Very high92 Ų9269.5 Ų69.549%0.49237%0.366SS..  trans-88-25.4175.849.9-24.9000113.5Y91 C95Y91-D93 WeakPolarHBondContact CB-OD1 3.49Å; Y91-D93 PolarHBondContact N-OD1 3.49Å; Y91-D93 PolarHBondContact O-N 3.01Å; D93-C95 PolarHBondContact O-N 3.48Å
94D95.9Very high95.5Very high92 Ų9267.6 Ų67.649%0.49235%0.354SS..EExtended strand (participates in β ladder)trans-80.3113.7178.1-70.5-51.5000111.8F87 S88 G89F87-D94 CarbonylContact C-O 3.57Å; S88-D94 WeakPolarHBondContact CA-O 3.03Å; S88-D94 PolarHBondContact N-O 3.07Å; S88-D94 PolarHBondContact O-N 3.22Å; S88-D94 PolarHBondContact OG-O 3.09Å; G89-D94 VanDerWaalsContact CA-OD2 3.24Å; G89-D94 WeakPolarHBondContact CA-OD2 3.42Å
95C96.6Very high95.5Very high28 Ų2865.1 Ų65.119%0.18935%0.353CS..EExtended strand (participates in β ladder)trans-64.4141.3172.555.40000112.5D93 C106D93-C95 PolarHBondContact O-N 3.48Å; C95-C106 HydrophobicContact CB-CB 4.08Å; C95-C106 WeakPolarHBondContact CB-SG 3.42Å; C95-C106 PolarHBondContact O-SG 2.96Å; C95-C106 WeakPolarHBondContact SG-CB 3.48Å; C95-C106 PolarHBondContact SG-O 2.99Å; C95-C106 VanDerWaalsContact SG-O 3.41Å; C95-C106 CovalentContact SG-SG 2.04Å; C95-C106 PolarHBondContact SG-SG 3.1Å
96I96.3Very high95.5Very high59 Ų5959.5 Ų59.530%0.30332%0.319SS..PPolyproline II helixtrans-82.3119.7170.9-62.2176.9000108.6G86 F87 W110G86-I96 WeakPolarHBondContact O-CB 3.49Å; G86-I96 WeakPolarHBondContact O-CG1 3.06Å; G86-I96 PolarHBondContact O-N 3.4Å; F87-I96 WeakPolarHBondContact O-CD1 3.46Å; I96-W110 HydrophobicContact CB-CZ3 4.4Å; I96-W110 HydrophobicContact CG2-CE3 4.19Å; I96-W110 HydrophobicContact CG2-CH2 4.06Å; I96-W110 HydrophobicContact CG2-CZ3 3.58Å; I96-W110 PolarHBondContact O-N 2.05Å
97R96.3Very high95.5Very high106 Ų10667.1 Ų67.140%0.435%0.354SS..PPolyproline II helixtrans-65159.3174.7-59.1-176.5-65.41519.9111.4C101 L102 G104 C106 Q111R97-C101 HydrophobicContact CB-CB 3.92Å; R97-C101 PolarHBondContact NH1-O 2.03Å; R97-C101 PolarHBondContact NH2-O 2.89Å; R97-L102 PolarHBondContact NH1-O 3.46Å; R97-G104 WeakPolarHBondContact CD-O 3.25Å; R97-G104 PolarHBondContact NH1-O 3.49Å; R97-C106 HydrophobicContact CG-CB 4.09Å; R97-Q111 WeakPolarHBondContact CA-O 3.39Å
98Y95.6Very high95.3Very high98 Ų9871.4 Ų71.438%0.38437%0.374SS..PPolyproline II helixtrans-53.7140.3174.3-161.9-101.6000111.4G100 C101 W110 Q111 F122Y98-G100 PolarHBondContact O-N 3.04Å; Y98-C101 WeakPolarHBondContact O-CB 3.06Å; Y98-C101 PolarHBondContact O-N 3Å; Y98-W110 HydrophobicContact CD2-CB 4.2Å; Y98-W110 VanDerWaalsContact CD2-O 3.32Å; Y98-W110 WeakPolarHBondContact CD2-O 3.44Å; Y98-Q111 PolarHBondContact N-O 3.04Å; Y98-F122 HydrophobicContact CD1-CD1 4.12Å; Y98-F122 AromaticContact CD1-CE1 3.77Å; Y98-F122 HydrophobicContact CD1-CE1 3.77Å; Y98-F122 HydrophobicContact CE1-CD1 4.41Å; Y98-F122 AromaticContact CE1-CE1 3.62Å; Y98-F122 HydrophobicContact CE1-CE1 3.62Å; Y98-F122 HydrophobicContact CE1-CZ 4.21Å
99P94.9Very high95.3Very high83 Ų8371.2 Ų71.254%0.53937%0.372SS..THydrogen-bonded Turntrans-56.3131.3178.1-25.936000111.6C101 W110 F122P99-C101 VanDerWaalsContact C-N 3.32Å; P99-W110 HydrophobicContact CG-CE3 4.49Å; P99-W110 HydrophobicContact CG-CZ3 4.27Å; P99-F122 WeakPolarHBondContact O-CD1 3.4Å; P99-F122 VanDerWaalsContact O-CE1 3.32Å; P99-F122 WeakPolarHBondContact O-CE1 3.07Å
100G92.8Very high95.2Very high59 Ų5975 Ų7561%0.60837%0.373SS*.THydrogen-bonded Turntrans82-1.5-174.200000115.6Y98 L102Y98-G100 PolarHBondContact O-N 3.04Å; G100-L102 PolarHBondContact O-N 2.86Å; G100-L102 VanDerWaalsContact O-N 3.11Å
101C96Very high95.2Very high8 Ų869.2 Ų69.25%0.05435%0.354CS..  trans-61.2111.1175.7-173.60000111.8R97 Y98 P99 C112R97-C101 HydrophobicContact CB-CB 3.92Å; R97-C101 PolarHBondContact NH1-O 2.03Å; R97-C101 PolarHBondContact NH2-O 2.89Å; Y98-C101 WeakPolarHBondContact O-CB 3.06Å; Y98-C101 PolarHBondContact O-N 3Å; P99-C101 VanDerWaalsContact C-N 3.32Å; C101-C112 WeakPolarHBondContact CA-SG 3.44Å; C101-C112 HydrophobicContact CB-CB 3.75Å; C101-C112 WeakPolarHBondContact CB-SG 3.44Å; C101-C112 VanDerWaalsContact SG-CA 3.53Å; C101-C112 WeakPolarHBondContact SG-CB 3.46Å; C101-C112 CovalentContact SG-SG 2.03Å; C101-C112 PolarHBondContact SG-SG 3.13Å
102L94.2Very high95.2Very high103 Ų10366.4 Ų66.454%0.53935%0.346SS..  trans-90.3-84.5-173.6-152.970.5000110.3R97 G100 G104 F122 N124R97-L102 PolarHBondContact NH1-O 3.46Å; G100-L102 PolarHBondContact O-N 2.86Å; G100-L102 VanDerWaalsContact O-N 3.11Å; L102-G104 VanDerWaalsContact C-N 3.34Å; L102-G104 PolarHBondContact O-N 2.94Å; L102-F122 PolarHBondContact N-O 2.79Å; L102-N124 HydrophobicContact CD2-CB 4.46Å
103H93.5Very high95.1Very high63 Ų6369.7 Ų69.729%0.29236%0.364SS..SBendtrans-94.252.5-178-59.4-80.7000112.6Q115 W118 C123H103-Q115 WeakPolarHBondContact O-CB 3.05Å; H103-Q115 WeakPolarHBondContact O-CG 3.43Å; H103-Q115 PolarHBondContact O-N 2.77Å; H103-W118 HydrophobicContact CB-CB 4.06Å; H103-W118 HydrophobicContact CB-CD2 3.58Å; H103-W118 HydrophobicContact CB-CE3 4.17Å; H103-W118 HydrophobicContact CB-CG 3.48Å; H103-W118 VanDerWaalsContact CB-CG 3.48Å; H103-W118 AromaticContact CD2-CD2 3.63Å; H103-W118 AromaticContact CD2-CE2 3.61Å; H103-W118 AromaticContact CD2-CE3 3.58Å; H103-W118 AromaticContact CD2-CH2 3.53Å; H103-W118 AromaticContact CD2-CZ2 3.57Å; H103-W118 AromaticContact CD2-CZ3 3.53Å; H103-W118 AromaticContact CE1-CZ2 3.97Å; H103-W118 AromaticContact CG-CD2 3.63Å; H103-W118 AromaticContact CG-CE2 3.52Å; H103-W118 AromaticContact CG-CZ2 3.87Å; H103-W118 AromaticContact CG-NE1 3.84Å; H103-W118 AromaticContact ND1-CE2 3.97Å; H103-W118 AromaticContact NE2-CH2 3.63Å; H103-W118 AromaticContact NE2-CZ2 3.68Å; H103-C123 VanDerWaalsContact C-CB 3.5Å; H103-C123 HydrophobicContact CB-CB 4.46Å; H103-C123 WeakPolarHBondContact CB-O 3.37Å; H103-C123 PolarHBondContact N-O 3.44Å; H103-C123 WeakPolarHBondContact O-CB 3.29Å
104G94.6Very high95.1Very high2 Ų267.8 Ų67.82%0.02136%0.357CS..EExtended strand (participates in β ladder)trans-139.6163.7179.800000114.1R97 L102 N113R97-G104 WeakPolarHBondContact CD-O 3.25Å; R97-G104 PolarHBondContact NH1-O 3.49Å; L102-G104 VanDerWaalsContact C-N 3.34Å; L102-G104 PolarHBondContact O-N 2.94Å; G104-N113 CarbonylContact C-O 3.39Å; G104-N113 WeakPolarHBondContact CA-O 3Å
105T95.6Very high94.9Very high69 Ų6968 Ų6842%0.42336%0.355SS..EExtended strand (participates in β ladder)trans-116.3178.5176.2640000110.8N113T105-N113 PolarHBondContact N-O 3.38Å; T105-N113 PolarHBondContact O-N 3.12Å
106C96.5Very high94.6Very high13 Ų1376.1 Ų76.19%0.08839%0.39CS..  trans-132161.7171.555.20000110.3C95 R97 Q108 Q111C95-C106 HydrophobicContact CB-CB 4.08Å; C95-C106 WeakPolarHBondContact CB-SG 3.42Å; C95-C106 PolarHBondContact O-SG 2.96Å; C95-C106 WeakPolarHBondContact SG-CB 3.48Å; C95-C106 PolarHBondContact SG-O 2.99Å; C95-C106 VanDerWaalsContact SG-O 3.41Å; C95-C106 CovalentContact SG-SG 2.04Å; C95-C106 PolarHBondContact SG-SG 3.1Å; R97-C106 HydrophobicContact CG-CB 4.09Å; C106-Q108 WeakPolarHBondContact CB-O 3.46Å; C106-Q111 HydrophobicContact CB-CB 3.93Å
107Q93.8Very high94Very high161 Ų16174 Ų7475%0.75238%0.382SS*.SBendtrans-125.3-21.8164.6-64.3-70.3-9100111.4
108Q93.3Very high93.7Very high124 Ų12472 Ų7258%0.57938%0.375SS*.SBendtrans-128.6157.8167.7-64.6173.3-23.200108.5C106 Q111C106-Q108 WeakPolarHBondContact CB-O 3.46Å; Q108-Q111 HydrophobicContact CB-CG 4.29Å; Q108-Q111 VanDerWaalsContact N-OE1 3.1Å; Q108-Q111 WeakPolarHBondContact O-CB 3.26Å; Q108-Q111 WeakPolarHBondContact O-CG 3.23Å; Q108-Q111 PolarHBondContact O-N 2.88Å
109P95.6Very high93.3Very high40 Ų4067.8 Ų67.826%0.2636%0.361SS..THydrogen-bonded Turntrans-49.3144.4173.820.7-35.9000112.7G86 F87 Q111G86-P109 WeakPolarHBondContact O-CB 3.48Å; F87-P109 HydrophobicContact CE2-CB 4.36Å; F87-P109 HydrophobicContact CE2-CG 3.77Å; F87-P109 HydrophobicContact CZ-CG 4Å; P109-Q111 PolarHBondContact O-N 2.91Å
110W93.9Very high93Very high120 Ų12065.3 Ų65.346%0.45535%0.35SS..THydrogen-bonded Turntrans64.616177-41.7120.3000115.5V85 I96 Y98 P99V85-W110 HydrophobicContact CG1-CZ2 4.07Å; I96-W110 HydrophobicContact CB-CZ3 4.4Å; I96-W110 HydrophobicContact CG2-CE3 4.19Å; I96-W110 HydrophobicContact CG2-CH2 4.06Å; I96-W110 HydrophobicContact CG2-CZ3 3.58Å; I96-W110 PolarHBondContact O-N 2.05Å; Y98-W110 HydrophobicContact CD2-CB 4.2Å; Y98-W110 VanDerWaalsContact CD2-O 3.32Å; Y98-W110 WeakPolarHBondContact CD2-O 3.44Å; P99-W110 HydrophobicContact CG-CE3 4.49Å; P99-W110 HydrophobicContact CG-CZ3 4.27Å
111Q94.9Very high92.8Very high50 Ų5068.2 Ų68.223%0.23435%0.352CS..  trans-83.4155.1167.7-67.4-178.7-12.100112.2R97 Y98 C106 Q108 P109 N113R97-Q111 WeakPolarHBondContact CA-O 3.39Å; Y98-Q111 PolarHBondContact N-O 3.04Å; C106-Q111 HydrophobicContact CB-CB 3.93Å; Q108-Q111 HydrophobicContact CB-CG 4.29Å; Q108-Q111 VanDerWaalsContact N-OE1 3.1Å; Q108-Q111 WeakPolarHBondContact O-CB 3.26Å; Q108-Q111 WeakPolarHBondContact O-CG 3.23Å; Q108-Q111 PolarHBondContact O-N 2.88Å; P109-Q111 PolarHBondContact O-N 2.91Å; Q111-N113 PolarHBondContact OE1-ND2 3.24Å
112C96.6Very high92.7Very high25 Ų2571.6 Ų71.617%0.16937%0.366CS..  trans-140.583.2167.8-168.60000108.9C101 C123C101-C112 WeakPolarHBondContact CA-SG 3.44Å; C101-C112 HydrophobicContact CB-CB 3.75Å; C101-C112 WeakPolarHBondContact CB-SG 3.44Å; C101-C112 VanDerWaalsContact SG-CA 3.53Å; C101-C112 WeakPolarHBondContact SG-CB 3.46Å; C101-C112 CovalentContact SG-SG 2.03Å; C101-C112 PolarHBondContact SG-SG 3.13Å; C112-C123 PolarHBondContact SG-SG 2.86Å
113N94.9Very high92.7Very high69 Ų6966.7 Ų66.737%0.36934%0.34SS..EExtended strand (participates in β ladder)trans-85.7109.5-179.3-57.2-38.3000108.3G104 T105 Q111G104-N113 CarbonylContact C-O 3.39Å; G104-N113 WeakPolarHBondContact CA-O 3Å; T105-N113 PolarHBondContact N-O 3.38Å; T105-N113 PolarHBondContact O-N 3.12Å; Q111-N113 PolarHBondContact OE1-ND2 3.24Å
114C94.7Very high92.5Very high52 Ų5267.8 Ų67.835%0.35135%0.348SS..EExtended strand (participates in β ladder)trans-66.9143.9-171.4-55.10000113.5W118 C123C114-W118 HydrophobicContact CB-CB 4.26Å; C114-W118 VanDerWaalsContact CB-O 3.25Å; C114-W118 WeakPolarHBondContact CB-O 3.45Å; C114-C123 WeakPolarHBondContact CA-SG 3.39Å; C114-C123 HydrophobicContact CB-CB 3.76Å; C114-C123 WeakPolarHBondContact CB-SG 3.32Å; C114-C123 PolarHBondContact N-SG 2.89Å; C114-C123 VanDerWaalsContact N-SG 3.36Å; C114-C123 WeakPolarHBondContact SG-CA 3.42Å; C114-C123 WeakPolarHBondContact SG-CB 3.27Å; C114-C123 CovalentContact SG-SG 2.04Å; C114-C123 PolarHBondContact SG-SG 2.84Å
115Q92.9Very high92.2Very high97 Ų9770.7 Ų70.745%0.45336%0.361SS..PPolyproline II helixtrans-70.2159170.2-66.8173.8-8.200110.3H103 G117 W118H103-Q115 WeakPolarHBondContact O-CB 3.05Å; H103-Q115 WeakPolarHBondContact O-CG 3.43Å; H103-Q115 PolarHBondContact O-N 2.77Å; Q115-G117 PolarHBondContact O-N 2.84Å; Q115-W118 PolarHBondContact O-N 2.82Å
116E88.8Confident91.8Very high198 Ų19868 Ų6893%0.92534%0.344SS*.THydrogen-bonded Turntrans-57132.5179.5-170.6172.3-176.300111.1
117G85Confident91.2Very high13 Ų1370.1 Ų70.113%0.13435%0.354CS..THydrogen-bonded Turntrans86.3-7.4-172.900000115.7Q115 L127 N128Q115-G117 PolarHBondContact O-N 2.84Å; G117-L127 VanDerWaalsContact O-CB 3.32Å; G117-L127 WeakPolarHBondContact O-CB 3.43Å; G117-L127 PolarHBondContact O-N 2.83Å; G117-N128 WeakPolarHBondContact CA-ND2 3.46Å
118W89.9Confident90.8Very high66 Ų6665.7 Ų65.725%0.2534%0.335CS..EExtended strand (participates in β ladder)trans-112.3150.7179.2-67.189.1000113.2H103 C114 Q115 Q125 D126H103-W118 HydrophobicContact CB-CB 4.06Å; H103-W118 HydrophobicContact CB-CD2 3.58Å; H103-W118 HydrophobicContact CB-CE3 4.17Å; H103-W118 HydrophobicContact CB-CG 3.48Å; H103-W118 VanDerWaalsContact CB-CG 3.48Å; H103-W118 AromaticContact CD2-CD2 3.63Å; H103-W118 AromaticContact CD2-CE2 3.61Å; H103-W118 AromaticContact CD2-CE3 3.58Å; H103-W118 AromaticContact CD2-CH2 3.53Å; H103-W118 AromaticContact CD2-CZ2 3.57Å; H103-W118 AromaticContact CD2-CZ3 3.53Å; H103-W118 AromaticContact CE1-CZ2 3.97Å; H103-W118 AromaticContact CG-CD2 3.63Å; H103-W118 AromaticContact CG-CE2 3.52Å; H103-W118 AromaticContact CG-CZ2 3.87Å; H103-W118 AromaticContact CG-NE1 3.84Å; H103-W118 AromaticContact ND1-CE2 3.97Å; H103-W118 AromaticContact NE2-CH2 3.63Å; H103-W118 AromaticContact NE2-CZ2 3.68Å; C114-W118 HydrophobicContact CB-CB 4.26Å; C114-W118 VanDerWaalsContact CB-O 3.25Å; C114-W118 WeakPolarHBondContact CB-O 3.45Å; Q115-W118 PolarHBondContact O-N 2.82Å; W118-Q125 CarbonylContact C-O 3.56Å; W118-Q125 WeakPolarHBondContact CA-O 3.36Å; W118-D126 HydrophobicContact CE3-CB 4.38Å; W118-D126 HydrophobicContact CH2-CB 4.11Å; W118-D126 HydrophobicContact CZ3-CB 4Å
119G87.6Confident90.3Very high9 Ų963 Ų639%0.09332%0.321CS..EExtended strand (participates in β ladder)trans-149.7-172.6-179.200000114.5C123 N124 Q125G119-C123 CarbonylContact O-C 3.27Å; G119-C123 WeakPolarHBondContact O-CA 3Å; G119-N124 PolarHBondContact O-N 3.44Å; G119-N124 VanDerWaalsContact O-N 3.15Å; G119-Q125 PolarHBondContact N-O 2.86Å; G119-Q125 WeakPolarHBondContact O-CB 3.43Å; G119-Q125 PolarHBondContact O-N 3.02Å; G119-Q125 VanDerWaalsContact O-N 3.08Å
120G88.4Confident89.9Confident30 Ų3061.8 Ų61.831%0.30931%0.312SS..THydrogen-bonded Turntrans77.9164.1-171.800000112.9F122 C123G120-F122 PolarHBondContact O-N 2.59Å; G120-F122 VanDerWaalsContact O-N 3.09Å; G120-C123 PolarHBondContact O-N 3.39Å
121L88.7Confident89.4Confident121 Ų12160.6 Ų60.663%0.63432%0.319SS*.THydrogen-bonded Turntrans-56.9-28.3-176.3-179.961.7000113.8
122F93.8Very high88.7Confident79 Ų7964.1 Ų64.135%0.34634%0.335SS..THydrogen-bonded Turntrans-106.85.2-177.4-57.9-81.3000113.2Y98 P99 L102 G120 N124Y98-F122 HydrophobicContact CD1-CD1 4.12Å; Y98-F122 AromaticContact CD1-CE1 3.77Å; Y98-F122 HydrophobicContact CD1-CE1 3.77Å; Y98-F122 HydrophobicContact CE1-CD1 4.41Å; Y98-F122 AromaticContact CE1-CE1 3.62Å; Y98-F122 HydrophobicContact CE1-CE1 3.62Å; Y98-F122 HydrophobicContact CE1-CZ 4.21Å; P99-F122 WeakPolarHBondContact O-CD1 3.4Å; P99-F122 VanDerWaalsContact O-CE1 3.32Å; P99-F122 WeakPolarHBondContact O-CE1 3.07Å; L102-F122 PolarHBondContact N-O 2.79Å; G120-F122 PolarHBondContact O-N 2.59Å; G120-F122 VanDerWaalsContact O-N 3.09Å; F122-N124 VanDerWaalsContact C-N 3.27Å; F122-N124 HydrophobicContact CB-CB 4.36Å; F122-N124 PolarHBondContact O-N 3.06Å
123C93.8Very high88.1Confident0 Ų068.3 Ų68.30%035%0.352CS..THydrogen-bonded Turntrans51.747.1-173.9-51.30000112.5H103 C112 C114 G119 G120H103-C123 VanDerWaalsContact C-CB 3.5Å; H103-C123 HydrophobicContact CB-CB 4.46Å; H103-C123 WeakPolarHBondContact CB-O 3.37Å; H103-C123 PolarHBondContact N-O 3.44Å; H103-C123 WeakPolarHBondContact O-CB 3.29Å; C112-C123 PolarHBondContact SG-SG 2.86Å; C114-C123 WeakPolarHBondContact CA-SG 3.39Å; C114-C123 HydrophobicContact CB-CB 3.76Å; C114-C123 WeakPolarHBondContact CB-SG 3.32Å; C114-C123 PolarHBondContact N-SG 2.89Å; C114-C123 VanDerWaalsContact N-SG 3.36Å; C114-C123 WeakPolarHBondContact SG-CA 3.42Å; C114-C123 WeakPolarHBondContact SG-CB 3.27Å; C114-C123 CovalentContact SG-SG 2.04Å; C114-C123 PolarHBondContact SG-SG 2.84Å; G119-C123 CarbonylContact O-C 3.27Å; G119-C123 WeakPolarHBondContact O-CA 3Å; G120-C123 PolarHBondContact O-N 3.39Å
124N89.4Confident87.9Confident85 Ų8572.4 Ų72.446%0.45537%0.366SS..  trans-116.2-2.7-175.969.5-50.1000113L102 G119 F122L102-N124 HydrophobicContact CD2-CB 4.46Å; G119-N124 PolarHBondContact O-N 3.44Å; G119-N124 VanDerWaalsContact O-N 3.15Å; F122-N124 VanDerWaalsContact C-N 3.27Å; F122-N124 HydrophobicContact CB-CB 4.36Å; F122-N124 PolarHBondContact O-N 3.06Å
125Q88.6Confident87.7Confident63 Ų6371 Ų7129%0.29436%0.357SS..EExtended strand (participates in β ladder)trans-97.9117.6176.4-68.8176.6-14.200109.7W118 G119 L127 Q147W118-Q125 CarbonylContact C-O 3.56Å; W118-Q125 WeakPolarHBondContact CA-O 3.36Å; G119-Q125 PolarHBondContact N-O 2.86Å; G119-Q125 WeakPolarHBondContact O-CB 3.43Å; G119-Q125 PolarHBondContact O-N 3.02Å; G119-Q125 VanDerWaalsContact O-N 3.08Å; Q125-L127 PolarHBondContact O-N 2.79Å; Q125-Q147 WeakPolarHBondContact CG-O 3.02Å; Q125-Q147 PolarHBondContact NE2-O 3.27Å
126D86.7Confident87.7Confident12 Ų1267.3 Ų67.36%0.06434%0.341CS..EExtended strand (participates in β ladder)trans-79.1110.4172.7-176.2-4.1000109.9W118 N128 Y129 H132 G148W118-D126 HydrophobicContact CE3-CB 4.38Å; W118-D126 HydrophobicContact CH2-CB 4.11Å; W118-D126 HydrophobicContact CZ3-CB 4Å; D126-N128 PolarHBondContact O-N 3.03Å; D126-N128 VanDerWaalsContact OD1-CA 3.3Å; D126-N128 WeakPolarHBondContact OD1-CA 3.34Å; D126-N128 WeakPolarHBondContact OD1-CB 3.32Å; D126-N128 PolarHBondContact OD1-N 3.05Å; D126-Y129 HydrophobicContact CB-CD2 4.35Å; D126-Y129 PolarHBondContact OD1-N 2.9Å; D126-H132 IonicContact OD1-ND1 2.72Å; D126-H132 IonicContact OD2-CE1 3.63Å; D126-H132 IonicContact OD2-CG 2.81Å; D126-H132 IonicContact OD2-ND1 3.67Å; D126-H132 PolarHBondContact OD2-ND1 2.04Å; D126-G148 WeakPolarHBondContact O-CA 3.43Å
127L84.3Confident87.8Confident59 Ų5962 Ų6231%0.30932%0.319SS..THydrogen-bonded Turntrans-74-13.6179-55177.8000112.6G117 Q125 N144 G146G117-L127 VanDerWaalsContact O-CB 3.32Å; G117-L127 WeakPolarHBondContact O-CB 3.43Å; G117-L127 PolarHBondContact O-N 2.83Å; Q125-L127 PolarHBondContact O-N 2.79Å; L127-N144 WeakPolarHBondContact O-CB 3.32Å; L127-N144 VanDerWaalsContact O-CG 3.24Å; L127-N144 PolarHBondContact O-ND2 3.29Å; L127-G146 VanDerWaalsContact CD2-O 3.31Å; L127-G146 WeakPolarHBondContact CD2-O 3.03Å
128N85.1Confident88Confident67 Ų6765.3 Ų65.336%0.35833%0.334SS..THydrogen-bonded Turntrans-108.118.1-179.8-71.7-36.3000112.7G117 D126 C130 T131 H132 N144G117-N128 WeakPolarHBondContact CA-ND2 3.46Å; D126-N128 PolarHBondContact O-N 3.03Å; D126-N128 VanDerWaalsContact OD1-CA 3.3Å; D126-N128 WeakPolarHBondContact OD1-CA 3.34Å; D126-N128 WeakPolarHBondContact OD1-CB 3.32Å; D126-N128 PolarHBondContact OD1-N 3.05Å; N128-C130 VanDerWaalsContact C-N 3.29Å; N128-C130 PolarHBondContact O-N 2.96Å; N128-T131 PolarHBondContact O-N 3.19Å; N128-T131 PolarHBondContact O-OG1 3.05Å; N128-H132 PolarHBondContact O-N 3.39Å; N128-N144 WeakPolarHBondContact CA-ND2 3Å
129Y83.8Confident87.8Confident69 Ų6965.9 Ų65.927%0.27136%0.359SS..Hα-helixtrans-44.5-46.4-174.7-159.9-80.8000114.7D126 T131 H132 H133 P135 N144 Y150D126-Y129 HydrophobicContact CB-CD2 4.35Å; D126-Y129 PolarHBondContact OD1-N 2.9Å; Y129-T131 PolarHBondContact O-N 3.1Å; Y129-H132 PolarHBondContact O-N 3.23Å; Y129-H133 HydrophobicContact CD1-CB 4Å; Y129-H133 AromaticContact CD2-CD2 3.86Å; Y129-H133 HydrophobicContact CE1-CB 3.71Å; Y129-H133 AromaticContact CE1-CG 3.98Å; Y129-H133 AromaticContact CE2-CD2 3.78Å; Y129-H133 AromaticContact CZ-CD2 3.86Å; Y129-H133 AromaticContact CZ-CG 4Å; Y129-H133 WeakPolarHBondContact O-CB 3.5Å; Y129-H133 PolarHBondContact O-N 2.99Å; Y129-P135 HydrophobicContact CD1-CG 4.27Å; Y129-P135 HydrophobicContact CE1-CG 4.11Å; Y129-N144 PolarHBondContact N-OD1 2.7Å; Y129-Y150 AromaticContact CD1-CD1 3.35Å; Y129-Y150 HydrophobicContact CD1-CD1 3.35Å; Y129-Y150 AromaticContact CD1-CE1 3.98Å; Y129-Y150 HydrophobicContact CD1-CE1 3.98Å; Y129-Y150 HydrophobicContact CD1-CG 4.08Å; Y129-Y150 AromaticContact CE1-CD1 3.35Å; Y129-Y150 HydrophobicContact CE1-CD1 3.35Å; Y129-Y150 AromaticContact CE1-CE1 3.46Å; Y129-Y150 HydrophobicContact CE1-CE1 3.46Å; Y129-Y150 VanDerWaalsContact CE1-CE1 3.46Å; Y129-Y150 HydrophobicContact CE1-CG 4.35Å; Y129-Y150 HydrophobicContact CG-CD1 4.18Å
130C85.6Confident87.9Confident13 Ų1366.1 Ų66.19%0.08836%0.361CS..Hα-helixtrans-61.6-35.3178.6-76.70000114.6N128 K134 C142 T143 N144N128-C130 VanDerWaalsContact C-N 3.29Å; N128-C130 PolarHBondContact O-N 2.96Å; C130-K134 WeakPolarHBondContact O-CA 3.25Å; C130-K134 VanDerWaalsContact O-CG 3.26Å; C130-K134 WeakPolarHBondContact O-CG 3.21Å; C130-K134 PolarHBondContact O-N 3.36Å; C130-C142 VanDerWaalsContact CA-SG 3.52Å; C130-C142 HydrophobicContact CB-CB 3.69Å; C130-C142 WeakPolarHBondContact CB-SG 3.27Å; C130-C142 WeakPolarHBondContact SG-CB 3.5Å; C130-C142 CovalentContact SG-SG 2.03Å; C130-C142 PolarHBondContact SG-SG 3.28Å; C130-T143 PolarHBondContact SG-N 2.88Å; C130-N144 WeakPolarHBondContact CB-OD1 3.21Å; C130-N144 PolarHBondContact N-OD1 3.12Å; C130-N144 PolarHBondContact SG-OD1 3.34Å
131T83.5Confident88.1Confident95 Ų9569 Ų6958%0.58337%0.372SS*.Hα-helixtrans-81.8-31.9-17946.40000112.2N128 Y129N128-T131 PolarHBondContact O-N 3.19Å; N128-T131 PolarHBondContact O-OG1 3.05Å; Y129-T131 PolarHBondContact O-N 3.1Å
132H81.6Confident88.3Confident125 Ų12564.9 Ų64.958%0.57935%0.353SS*.Hα-helixtrans-75-53.9172.6-68.1151.8000113D126 N128 Y129D126-H132 IonicContact OD1-ND1 2.72Å; D126-H132 IonicContact OD2-CE1 3.63Å; D126-H132 IonicContact OD2-CG 2.81Å; D126-H132 IonicContact OD2-ND1 3.67Å; D126-H132 PolarHBondContact OD2-ND1 2.04Å; N128-H132 PolarHBondContact O-N 3.39Å; Y129-H132 PolarHBondContact O-N 3.23Å
133H83.9Confident88.2Confident113 Ų11364.5 Ų64.552%0.52336%0.358SS..Hα-helixtrans-98.2-24.9-167.2-67.9-78.9000115.1Y129Y129-H133 HydrophobicContact CD1-CB 4Å; Y129-H133 AromaticContact CD2-CD2 3.86Å; Y129-H133 HydrophobicContact CE1-CB 3.71Å; Y129-H133 AromaticContact CE1-CG 3.98Å; Y129-H133 AromaticContact CE2-CD2 3.78Å; Y129-H133 AromaticContact CZ-CD2 3.86Å; Y129-H133 AromaticContact CZ-CG 4Å; Y129-H133 WeakPolarHBondContact O-CB 3.5Å; Y129-H133 PolarHBondContact O-N 2.99Å
134K89.4Confident87.8Confident154 Ų15467.2 Ų67.267%0.6737%0.372SS*.  trans43.655.2-178.4-59177.2-175.81770113.9C130 C136C130-K134 WeakPolarHBondContact O-CA 3.25Å; C130-K134 VanDerWaalsContact O-CG 3.26Å; C130-K134 WeakPolarHBondContact O-CG 3.21Å; C130-K134 PolarHBondContact O-N 3.36Å; K134-C136 VanDerWaalsContact C-N 3.33Å; K134-C136 PolarHBondContact O-N 2.03Å
135P90.6Very high87.4Confident23 Ų2366.2 Ų66.215%0.14937%0.369CS..  trans-68.5-24.7-169.528.3-37.5000115Y129 Y150 N162Y129-P135 HydrophobicContact CD1-CG 4.27Å; Y129-P135 HydrophobicContact CE1-CG 4.11Å; P135-Y150 HydrophobicContact CB-CD2 4.23Å; P135-Y150 HydrophobicContact CB-CE1 4.25Å; P135-Y150 HydrophobicContact CB-CE2 3.76Å; P135-Y150 HydrophobicContact CG-CD1 3.93Å; P135-Y150 HydrophobicContact CG-CD2 3.44Å; P135-Y150 VanDerWaalsContact CG-CD2 3.44Å; P135-Y150 HydrophobicContact CG-CE1 3.98Å; P135-Y150 HydrophobicContact CG-CE2 3.49Å; P135-Y150 VanDerWaalsContact CG-CE2 3.49Å; P135-Y150 HydrophobicContact CG-CG 3.67Å; P135-N162 PolarHBondContact O-OD1 2.99Å
136C93.3Very high86.6Confident20 Ų2065.4 Ų65.414%0.13538%0.378CS..  trans-75.4132.7-175-47.60000112.5K134 A140 C142 C152K134-C136 VanDerWaalsContact C-N 3.33Å; K134-C136 PolarHBondContact O-N 2.03Å; C136-A140 HydrophobicContact CB-CB 3.95Å; C136-C142 HydrophobicContact CB-CB 4.3Å; C136-C142 WeakPolarHBondContact SG-CA 3.41Å; C136-C142 WeakPolarHBondContact SG-CB 3.46Å; C136-C152 WeakPolarHBondContact CA-SG 3.33Å; C136-C152 HydrophobicContact CB-CB 3.75Å; C136-C152 WeakPolarHBondContact CB-SG 3.43Å; C136-C152 WeakPolarHBondContact SG-CA 3.03Å; C136-C152 WeakPolarHBondContact SG-CB 3.36Å; C136-C152 CovalentContact SG-SG 2.02Å; C136-C152 PolarHBondContact SG-SG 3.4Å
137L90.2Very high86Confident87 Ų8771.6 Ų71.646%0.45541%0.406SS..  trans-100.2177.5-176.4-56.1-176.8000112.1G139 A140 N162 E164L137-G139 PolarHBondContact O-N 2.94Å; L137-A140 WeakPolarHBondContact O-CB 3.22Å; L137-A140 PolarHBondContact O-N 2.03Å; L137-N162 HydrophobicContact CG-CB 4.45Å; L137-N162 PolarHBondContact N-O 2.92Å; L137-E164 HydrophobicContact CD1-CB 3.94Å
138N89Confident85.4Confident82 Ų8269.8 Ų69.844%0.43940%0.402SS..THydrogen-bonded Turntrans54.427.3168.9-57.5-38.3000115.5Y158 C163N138-Y158 HydrophobicContact CB-CD1 3.85Å; N138-Y158 HydrophobicContact CB-CD2 4.49Å; N138-Y158 HydrophobicContact CB-CE1 3.8Å; N138-Y158 HydrophobicContact CB-CE2 4.47Å; N138-Y158 HydrophobicContact CB-CG 4.19Å; N138-Y158 VanDerWaalsContact CG-CE1 3.49Å; N138-Y158 VanDerWaalsContact ND2-CD1 3.32Å; N138-Y158 WeakPolarHBondContact ND2-CD1 3.36Å; N138-Y158 VanDerWaalsContact ND2-CE1 3.27Å; N138-Y158 WeakPolarHBondContact ND2-CE1 3.37Å; N138-C163 PolarHBondContact ND2-O 2.8Å
139G85.7Confident85.1Confident77 Ų7769.2 Ų69.279%0.79440%0.403SS*.THydrogen-bonded Turntrans82.46.3-179.200000115.1L137L137-G139 PolarHBondContact O-N 2.94Å
140A91.7Very high85.3Confident15 Ų1569.1 Ų69.112%0.12440%0.403CS..PPolyproline II helixtrans-63.4146.6177.600000113.2C136 L137 S153 C163C136-A140 HydrophobicContact CB-CB 3.95Å; L137-A140 WeakPolarHBondContact O-CB 3.22Å; L137-A140 PolarHBondContact O-N 2.03Å; A140-S153 WeakPolarHBondContact CA-O 3.42Å; A140-S153 WeakPolarHBondContact CB-O 3.17Å; A140-C163 HydrophobicContact CB-CB 3.75Å; A140-C163 WeakPolarHBondContact CB-SG 3.46Å
141T92.6Very high85.5Confident90 Ų9072.1 Ų72.155%0.55242%0.421SS*.EExtended strand (participates in β ladder)trans-88.5118.3-178.4-60.80000111T143 S153T141-T143 HydrophobicContact CG2-CG2 4.49Å; T141-S153 PolarHBondContact N-O 2.04Å; T141-S153 PolarHBondContact O-N 2.92Å
142C92.3Very high86Confident34 Ų3468.4 Ų68.423%0.2340%0.398CS..EExtended strand (participates in β ladder)trans-81.2133.5175-162.30000111.4C130 C136C130-C142 VanDerWaalsContact CA-SG 3.52Å; C130-C142 HydrophobicContact CB-CB 3.69Å; C130-C142 WeakPolarHBondContact CB-SG 3.27Å; C130-C142 WeakPolarHBondContact SG-CB 3.5Å; C130-C142 CovalentContact SG-SG 2.03Å; C130-C142 PolarHBondContact SG-SG 3.28Å; C136-C142 HydrophobicContact CB-CB 4.3Å; C136-C142 WeakPolarHBondContact SG-CA 3.41Å; C136-C142 WeakPolarHBondContact SG-CB 3.46Å
143T90.4Very high86.5Confident72 Ų7266.2 Ų66.244%0.44240%0.397SS..EExtended strand (participates in β ladder)trans-130.8136.8170.8570000111.4C130 T141 Y150 T151C130-T143 PolarHBondContact SG-N 2.88Å; T141-T143 HydrophobicContact CG2-CG2 4.49Å; T143-Y150 CarbonylContact O-C 3.57Å; T143-Y150 VanDerWaalsContact O-CA 3.29Å; T143-Y150 WeakPolarHBondContact O-CA 3.41Å; T143-T151 PolarHBondContact N-O 3.45Å; T143-T151 PolarHBondContact O-N 3.1Å; T143-T151 WeakPolarHBondContact OG1-CG2 3.46Å; T143-T151 PolarHBondContact OG1-O 2.9Å
144N86.3Confident86.8Confident57 Ų5762.9 Ų62.931%0.30539%0.386SS..EExtended strand (participates in β ladder)trans-78.7134.9176.3-63.1-34.8000109.8L127 N128 Y129 C130 G146L127-N144 WeakPolarHBondContact O-CB 3.32Å; L127-N144 VanDerWaalsContact O-CG 3.24Å; L127-N144 PolarHBondContact O-ND2 3.29Å; N128-N144 WeakPolarHBondContact CA-ND2 3Å; Y129-N144 PolarHBondContact N-OD1 2.7Å; C130-N144 WeakPolarHBondContact CB-OD1 3.21Å; C130-N144 PolarHBondContact N-OD1 3.12Å; C130-N144 PolarHBondContact SG-OD1 3.34Å; N144-G146 VanDerWaalsContact C-N 3.32Å
145T81.2Confident86.7Confident64 Ų6457.5 Ų57.539%0.39337%0.367SS..  trans-82.3-10.4178.867.40000113.4Q147 S149 T151T145-Q147 VanDerWaalsContact C-N 3.32Å; T145-Q147 PolarHBondContact OG1-N 2.9Å; T145-S149 PolarHBondContact N-O 2.83Å; T145-S149 PolarHBondContact OG1-O 2.81Å; T145-S149 PolarHBondContact OG1-OG 3.22Å; T145-T151 HydrophobicContact CG2-CG2 4.48Å
146G71.8Confident86.2Confident46 Ų4660.9 Ų60.947%0.47439%0.389SS..SBendtrans80.63.6-174.600000115.1L127 N144L127-G146 VanDerWaalsContact CD2-O 3.31Å; L127-G146 WeakPolarHBondContact CD2-O 3.03Å; N144-G146 VanDerWaalsContact C-N 3.32Å
147Q74.6Confident85.4Confident141 Ų14160.5 Ų60.566%0.65939%0.388SS*.SBendtrans-117.225.6178.5-58.1-174.213.900113Q125 T145 S149Q125-Q147 WeakPolarHBondContact CG-O 3.02Å; Q125-Q147 PolarHBondContact NE2-O 3.27Å; T145-Q147 VanDerWaalsContact C-N 3.32Å; T145-Q147 PolarHBondContact OG1-N 2.9Å; Q147-S149 VanDerWaalsContact C-N 3.26Å; Q147-S149 PolarHBondContact O-N 2.85Å
148G70.1Confident85.2Confident21 Ų2159.8 Ų59.822%0.21638%0.38CS..SBendtrans76.410.8-174.300000114.7D126D126-G148 WeakPolarHBondContact O-CA 3.43Å
149S79Confident85.1Confident55 Ų5559.2 Ų59.239%0.38538%0.38SS..  trans-121.8166.3174.965.80000111.4T145 Q147T145-S149 PolarHBondContact N-O 2.83Å; T145-S149 PolarHBondContact OG1-O 2.81Å; T145-S149 PolarHBondContact OG1-OG 3.22Å; Q147-S149 VanDerWaalsContact C-N 3.26Å; Q147-S149 PolarHBondContact O-N 2.85Å
150Y88.2Confident85.1Confident67 Ų6756.9 Ų56.926%0.26336%0.355SS..EExtended strand (participates in β ladder)trans-121166.7179.161.6-83.8000110Y129 P135 T143 N162Y129-Y150 AromaticContact CD1-CD1 3.35Å; Y129-Y150 HydrophobicContact CD1-CD1 3.35Å; Y129-Y150 AromaticContact CD1-CE1 3.98Å; Y129-Y150 HydrophobicContact CD1-CE1 3.98Å; Y129-Y150 HydrophobicContact CD1-CG 4.08Å; Y129-Y150 AromaticContact CE1-CD1 3.35Å; Y129-Y150 HydrophobicContact CE1-CD1 3.35Å; Y129-Y150 AromaticContact CE1-CE1 3.46Å; Y129-Y150 HydrophobicContact CE1-CE1 3.46Å; Y129-Y150 VanDerWaalsContact CE1-CE1 3.46Å; Y129-Y150 HydrophobicContact CE1-CG 4.35Å; Y129-Y150 HydrophobicContact CG-CD1 4.18Å; P135-Y150 HydrophobicContact CB-CD2 4.23Å; P135-Y150 HydrophobicContact CB-CE1 4.25Å; P135-Y150 HydrophobicContact CB-CE2 3.76Å; P135-Y150 HydrophobicContact CG-CD1 3.93Å; P135-Y150 HydrophobicContact CG-CD2 3.44Å; P135-Y150 VanDerWaalsContact CG-CD2 3.44Å; P135-Y150 HydrophobicContact CG-CE1 3.98Å; P135-Y150 HydrophobicContact CG-CE2 3.49Å; P135-Y150 VanDerWaalsContact CG-CE2 3.49Å; P135-Y150 HydrophobicContact CG-CG 3.67Å; T143-Y150 CarbonylContact O-C 3.57Å; T143-Y150 VanDerWaalsContact O-CA 3.29Å; T143-Y150 WeakPolarHBondContact O-CA 3.41Å; Y150-N162 WeakPolarHBondContact CE2-OD1 3.44Å; Y150-N162 PolarHBondContact OH-OD1 3.12Å; Y150-N162 VanDerWaalsContact OH-OD1 3.08Å
151T90.8Very high84.9Confident77 Ų7759.6 Ų59.647%0.47238%0.378SS..EExtended strand (participates in β ladder)trans-139.3142.8163-175.90000110.1T143 T145T143-T151 PolarHBondContact N-O 3.45Å; T143-T151 PolarHBondContact O-N 3.1Å; T143-T151 WeakPolarHBondContact OG1-CG2 3.46Å; T143-T151 PolarHBondContact OG1-O 2.9Å; T145-T151 HydrophobicContact CG2-CG2 4.48Å
152C93.2Very high84.8Confident16 Ų1657.2 Ų57.211%0.10836%0.362CS..EExtended strand (participates in β ladder)trans-104.4119.3-176.7-62.70000110.3C136 C154 A161C136-C152 WeakPolarHBondContact CA-SG 3.33Å; C136-C152 HydrophobicContact CB-CB 3.75Å; C136-C152 WeakPolarHBondContact CB-SG 3.43Å; C136-C152 WeakPolarHBondContact SG-CA 3.03Å; C136-C152 WeakPolarHBondContact SG-CB 3.36Å; C136-C152 CovalentContact SG-SG 2.02Å; C136-C152 PolarHBondContact SG-SG 3.4Å; C152-C154 PolarHBondContact O-N 3.27Å; C152-A161 PolarHBondContact SG-O 3.22Å
153S92.4Very high84.8Confident80 Ų8055.6 Ų55.656%0.55935%0.351SS*.EExtended strand (participates in β ladder)trans-83.299.5169.3-174.60000108.9A140 T141A140-S153 WeakPolarHBondContact CA-O 3.42Å; A140-S153 WeakPolarHBondContact CB-O 3.17Å; T141-S153 PolarHBondContact N-O 2.04Å; T141-S153 PolarHBondContact O-N 2.92Å
154C90.6Very high84.7Confident43 Ų4356.2 Ų56.229%0.29135%0.348SS..PPolyproline II helixtrans-68.4145.7-179-52.80000112.6C152 Y158 C163C152-C154 PolarHBondContact O-N 3.27Å; C154-Y158 WeakPolarHBondContact CB-O 3.42Å; C154-C163 WeakPolarHBondContact CA-SG 3.48Å; C154-C163 HydrophobicContact CB-CB 3.7Å; C154-C163 WeakPolarHBondContact CB-SG 3.29Å; C154-C163 PolarHBondContact N-SG 2.92Å; C154-C163 VanDerWaalsContact SG-CA 3.53Å; C154-C163 WeakPolarHBondContact SG-CB 3.32Å; C154-C163 CovalentContact SG-SG 2.03Å; C154-C163 PolarHBondContact SG-SG 3.2Å
155P86.6Confident84.6Confident41 Ų4157.5 Ų57.527%0.26636%0.355SS..PPolyproline II helixtrans-69.5164.8164.232-34.6000110.8Y158P155-Y158 HydrophobicContact CG-CD2 3.84Å; P155-Y158 HydrophobicContact CG-CG 4.31Å; P155-Y158 PolarHBondContact O-N 3.39Å
156P81.1Confident84.5Confident94 Ų9459.7 Ų59.761%0.6136%0.36SS*.THydrogen-bonded Turntrans-52148.9168.4-24.434.9000111.9Y158P156-Y158 WeakPolarHBondContact O-CD2 3.3Å; P156-Y158 PolarHBondContact O-N 2.03Å
157G76.7Confident84.8Confident11 Ų1159.7 Ų59.711%0.11335%0.351CS..THydrogen-bonded Turntrans74.73.7-175.600000115.2Q166 V167G157-Q166 CarbonylContact O-C 3.47Å; G157-Q166 WeakPolarHBondContact O-CA 3.43Å; G157-V167 PolarHBondContact O-N 3.34Å
158Y85.7Confident84.8Confident72 Ų7256.5 Ų56.528%0.28234%0.339SS..EExtended strand (participates in β ladder)trans-133.1145178.7-68.7-90.2000113.8N138 C154 P155 P156 I165 Q166N138-Y158 HydrophobicContact CB-CD1 3.85Å; N138-Y158 HydrophobicContact CB-CD2 4.49Å; N138-Y158 HydrophobicContact CB-CE1 3.8Å; N138-Y158 HydrophobicContact CB-CE2 4.47Å; N138-Y158 HydrophobicContact CB-CG 4.19Å; N138-Y158 VanDerWaalsContact CG-CE1 3.49Å; N138-Y158 VanDerWaalsContact ND2-CD1 3.32Å; N138-Y158 WeakPolarHBondContact ND2-CD1 3.36Å; N138-Y158 VanDerWaalsContact ND2-CE1 3.27Å; N138-Y158 WeakPolarHBondContact ND2-CE1 3.37Å; C154-Y158 WeakPolarHBondContact CB-O 3.42Å; P155-Y158 HydrophobicContact CG-CD2 3.84Å; P155-Y158 HydrophobicContact CG-CG 4.31Å; P155-Y158 PolarHBondContact O-N 3.39Å; P156-Y158 WeakPolarHBondContact O-CD2 3.3Å; P156-Y158 PolarHBondContact O-N 2.03Å; Y158-I165 CarbonylContact C-O 3.52Å; Y158-I165 WeakPolarHBondContact CA-O 3.44Å; Y158-Q166 HydrophobicContact CD1-CB 4.39Å; Y158-Q166 HydrophobicContact CE1-CB 4.06Å; Y158-Q166 HydrophobicContact CE1-CG 4.27Å
159T85.6Confident85.1Confident71 Ų7158.3 Ų58.344%0.43634%0.342SS..EExtended strand (participates in β ladder)trans-148.7-176.9-179.3-167.40000110.9C163 E164 I165 V167T159-C163 CarbonylContact O-C 3.49Å; T159-C163 VanDerWaalsContact O-C 3.24Å; T159-C163 VanDerWaalsContact O-CA 3.25Å; T159-C163 WeakPolarHBondContact O-CA 3.39Å; T159-E164 PolarHBondContact O-N 2.89Å; T159-I165 HydrophobicContact CG2-CB 3.81Å; T159-I165 HydrophobicContact CG2-CG2 3.95Å; T159-I165 PolarHBondContact N-O 2.69Å; T159-I165 WeakPolarHBondContact O-CB 3.48Å; T159-I165 PolarHBondContact O-N 3.38Å; T159-V167 HydrophobicContact CG2-CG2 3.76Å
160G87.4Confident85.2Confident27 Ų2756.4 Ų56.428%0.27833%0.328SS..SBendtrans94.5172.2-17000000112.8N162 C163 E164G160-N162 VanDerWaalsContact C-N 3.31Å; G160-N162 PolarHBondContact O-N 3.38Å; G160-C163 PolarHBondContact O-N 2.83Å; G160-E164 VanDerWaalsContact C-OE2 3.31Å; G160-E164 WeakPolarHBondContact CA-OE1 3.44Å
161A86.9Confident84.8Confident72 Ų7257.2 Ų57.260%0.59534%0.343SS*.THydrogen-bonded Turntrans-71.3-27.7-171.500000113.3C152 E164C152-A161 PolarHBondContact SG-O 3.22Å; A161-E164 PolarHBondContact N-OE1 2.89Å; A161-E164 PolarHBondContact N-OE2 3.33Å; A161-E164 VanDerWaalsContact N-OE2 3.12Å
162N91.1Very high84.1Confident41 Ų4162.3 Ų62.322%0.21936%0.362CS..THydrogen-bonded Turntrans-113.610.8177.1-63-54.7000112P135 L137 Y150 G160 E164P135-N162 PolarHBondContact O-OD1 2.99Å; L137-N162 HydrophobicContact CG-CB 4.45Å; L137-N162 PolarHBondContact N-O 2.92Å; Y150-N162 WeakPolarHBondContact CE2-OD1 3.44Å; Y150-N162 PolarHBondContact OH-OD1 3.12Å; Y150-N162 VanDerWaalsContact OH-OD1 3.08Å; G160-N162 VanDerWaalsContact C-N 3.31Å; G160-N162 PolarHBondContact O-N 3.38Å; N162-E164 VanDerWaalsContact C-OE2 3.31Å; N162-E164 VanDerWaalsContact CA-OE2 3.27Å; N162-E164 WeakPolarHBondContact CA-OE2 3.37Å; N162-E164 WeakPolarHBondContact CB-OE2 3.39Å; N162-E164 PolarHBondContact N-OE2 3.23Å; N162-E164 PolarHBondContact O-N 2.78Å
163C91.6Very high83.5Confident0 Ų066.4 Ų66.40%038%0.383CS..SBendtrans62.130.9-171.4-45.50000113.2N138 A140 C154 T159 G160N138-C163 PolarHBondContact ND2-O 2.8Å; A140-C163 HydrophobicContact CB-CB 3.75Å; A140-C163 WeakPolarHBondContact CB-SG 3.46Å; C154-C163 WeakPolarHBondContact CA-SG 3.48Å; C154-C163 HydrophobicContact CB-CB 3.7Å; C154-C163 WeakPolarHBondContact CB-SG 3.29Å; C154-C163 PolarHBondContact N-SG 2.92Å; C154-C163 VanDerWaalsContact SG-CA 3.53Å; C154-C163 WeakPolarHBondContact SG-CB 3.32Å; C154-C163 CovalentContact SG-SG 2.03Å; C154-C163 PolarHBondContact SG-SG 3.2Å; T159-C163 CarbonylContact O-C 3.49Å; T159-C163 VanDerWaalsContact O-C 3.24Å; T159-C163 VanDerWaalsContact O-CA 3.25Å; T159-C163 WeakPolarHBondContact O-CA 3.39Å; G160-C163 PolarHBondContact O-N 2.83Å
164E88.8Confident83.2Confident84 Ų8464.1 Ų64.139%0.39337%0.366SS..  trans-79.2-18.8-175.772.7-75.4-177.300114.5L137 T159 G160 A161 N162L137-E164 HydrophobicContact CD1-CB 3.94Å; T159-E164 PolarHBondContact O-N 2.89Å; G160-E164 VanDerWaalsContact C-OE2 3.31Å; G160-E164 WeakPolarHBondContact CA-OE1 3.44Å; A161-E164 PolarHBondContact N-OE1 2.89Å; A161-E164 PolarHBondContact N-OE2 3.33Å; A161-E164 VanDerWaalsContact N-OE2 3.12Å; N162-E164 VanDerWaalsContact C-OE2 3.31Å; N162-E164 VanDerWaalsContact CA-OE2 3.27Å; N162-E164 WeakPolarHBondContact CA-OE2 3.37Å; N162-E164 WeakPolarHBondContact CB-OE2 3.39Å; N162-E164 PolarHBondContact N-OE2 3.23Å; N162-E164 PolarHBondContact O-N 2.78Å
165I83.9Confident83.1Confident85 Ų8562.8 Ų62.844%0.43636%0.357SS..EExtended strand (participates in β ladder)trans-99.5118.2-176.8-49.8177.7000108.2Y158 T159 V167Y158-I165 CarbonylContact C-O 3.52Å; Y158-I165 WeakPolarHBondContact CA-O 3.44Å; T159-I165 HydrophobicContact CG2-CB 3.81Å; T159-I165 HydrophobicContact CG2-CG2 3.95Å; T159-I165 PolarHBondContact N-O 2.69Å; T159-I165 WeakPolarHBondContact O-CB 3.48Å; T159-I165 PolarHBondContact O-N 3.38Å; I165-V167 PolarHBondContact O-N 2.92Å
166Q78.7Confident83.1Confident109 Ų10969 Ų6951%0.50938%0.375SS..EExtended strand (participates in β ladder)trans-69.7129.1165.8-169.21726.800108.6G157 Y158G157-Q166 CarbonylContact O-C 3.47Å; G157-Q166 WeakPolarHBondContact O-CA 3.43Å; Y158-Q166 HydrophobicContact CD1-CB 4.39Å; Y158-Q166 HydrophobicContact CE1-CB 4.06Å; Y158-Q166 HydrophobicContact CE1-CG 4.27Å
167V77.7Confident83.2Confident46 Ų4668.6 Ų68.628%0.27937%0.368SS..PPolyproline II helixtrans-69.9143.1171.5-173.60000107.8G157 T159 I165 E169G157-V167 PolarHBondContact O-N 3.34Å; T159-V167 HydrophobicContact CG2-CG2 3.76Å; I165-V167 PolarHBondContact O-N 2.92Å; V167-E169 WeakPolarHBondContact CB-OE2 3.38Å; V167-E169 HydrophobicContact CG1-CG 4.28Å; V167-E169 VanDerWaalsContact CG1-OE2 3.29Å; V167-E169 WeakPolarHBondContact CG1-OE2 3.27Å
168N74.4Confident83.5Confident75 Ų7571.1 Ų71.140%0.40139%0.394SS..  trans-116.189.8168.4-179.8-96.2000106.6C170 S171 D183N168-C170 PolarHBondContact O-N 2.03Å; N168-C170 VanDerWaalsContact O-N 3.09Å; N168-S171 VanDerWaalsContact O-CB 3.23Å; N168-S171 WeakPolarHBondContact O-CB 3.38Å; N168-S171 PolarHBondContact O-N 3.09Å; N168-S171 PolarHBondContact O-OG 3.06Å; N168-S171 WeakPolarHBondContact OD1-CA 3.47Å; N168-S171 PolarHBondContact OD1-N 2.8Å; N168-D183 WeakPolarHBondContact CA-OD1 3.32Å; N168-D183 WeakPolarHBondContact CA-OD2 3.48Å; N168-D183 PolarHBondContact ND2-OD1 2.86Å; N168-D183 VanDerWaalsContact ND2-OD1 3.12Å; N168-D183 PolarHBondContact ND2-OD2 3.25Å
169E76.5Confident83.6Confident59 Ų5968.1 Ų68.128%0.27639%0.385SS..THydrogen-bonded Turntrans-57.9-20.2-179.6-8377.9170.700112.4V167 P174 D183 Y188V167-E169 WeakPolarHBondContact CB-OE2 3.38Å; V167-E169 HydrophobicContact CG1-CG 4.28Å; V167-E169 VanDerWaalsContact CG1-OE2 3.29Å; V167-E169 WeakPolarHBondContact CG1-OE2 3.27Å; E169-P174 WeakPolarHBondContact O-CD 3.36Å; E169-D183 PolarHBondContact N-OD1 3.27Å; E169-Y188 HydrophobicContact CB-CD1 3.88Å; E169-Y188 HydrophobicContact CB-CG 4.31Å; E169-Y188 HydrophobicContact CG-CD1 4.37Å
170C81.9Confident83.8Confident14 Ų1468.5 Ų68.510%0.09539%0.39CS..THydrogen-bonded Turntrans-77.9-8.8171.7-74.40000116.3N168 E172 N173 C181 I182 D183N168-C170 PolarHBondContact O-N 2.03Å; N168-C170 VanDerWaalsContact O-N 3.09Å; C170-E172 PolarHBondContact O-N 2.98Å; C170-N173 WeakPolarHBondContact O-CA 3Å; C170-N173 PolarHBondContact O-N 2.92Å; C170-N173 PolarHBondContact O-ND2 3.09Å; C170-C181 WeakPolarHBondContact CA-SG 3.47Å; C170-C181 HydrophobicContact CB-CB 3.67Å; C170-C181 WeakPolarHBondContact CB-SG 3.06Å; C170-C181 WeakPolarHBondContact SG-CB 3.48Å; C170-C181 CovalentContact SG-SG 2.03Å; C170-C181 PolarHBondContact SG-SG 2.9Å; C170-I182 PolarHBondContact SG-N 3.47Å; C170-I182 PolarHBondContact SG-O 3.25Å; C170-D183 PolarHBondContact N-OD1 3.23Å; C170-D183 VanDerWaalsContact N-OD1 3.13Å; C170-D183 PolarHBondContact SG-N 2.03Å; C170-D183 VanDerWaalsContact SG-N 3.38Å
171S79.3Confident83.9Confident85 Ų8568.5 Ų68.559%0.59439%0.386SS*.THydrogen-bonded Turntrans-61.8-37.5-173.955.80000113.9N168 N173N168-S171 VanDerWaalsContact O-CB 3.23Å; N168-S171 WeakPolarHBondContact O-CB 3.38Å; N168-S171 PolarHBondContact O-N 3.09Å; N168-S171 PolarHBondContact O-OG 3.06Å; N168-S171 WeakPolarHBondContact OD1-CA 3.47Å; N168-S171 PolarHBondContact OD1-N 2.8Å; S171-N173 VanDerWaalsContact C-N 3.3Å
172E77.3Confident83.8Confident184 Ų18469.3 Ų69.386%0.8638%0.379SS*.THydrogen-bonded Turntrans-84.1-0.2173.6-62.3-162.4157.300113.7C170C170-E172 PolarHBondContact O-N 2.98Å
173N79.4Confident83.3Confident102 Ų10270.1 Ų70.155%0.54538%0.383SS..  trans48.972.4-172.7-80.8-89.7000113.7C170 S171 C175C170-N173 WeakPolarHBondContact O-CA 3Å; C170-N173 PolarHBondContact O-N 2.92Å; C170-N173 PolarHBondContact O-ND2 3.09Å; S171-N173 VanDerWaalsContact C-N 3.3Å; N173-C175 PolarHBondContact O-N 3.17Å; N173-C175 VanDerWaalsContact O-N 3.09Å
174P85.5Confident82.5Confident31 Ų3174.6 Ų74.620%0.20141%0.407CS..  trans-64.4-12.3177.227.5-36.4000114.2E169 Y188 N200E169-P174 WeakPolarHBondContact O-CD 3.36Å; P174-Y188 HydrophobicContact CB-CD2 4.16Å; P174-Y188 HydrophobicContact CB-CE1 4.19Å; P174-Y188 HydrophobicContact CB-CE2 3.63Å; P174-Y188 HydrophobicContact CG-CD1 4.03Å; P174-Y188 HydrophobicContact CG-CD2 3.43Å; P174-Y188 VanDerWaalsContact CG-CD2 3.43Å; P174-Y188 HydrophobicContact CG-CE1 4.03Å; P174-Y188 HydrophobicContact CG-CE2 3.45Å; P174-Y188 VanDerWaalsContact CG-CE2 3.45Å; P174-Y188 HydrophobicContact CG-CG 3.73Å; P174-N200 PolarHBondContact O-ND2 3.13Å
175C89.1Confident81.4Confident15 Ų1577.2 Ų77.210%0.10142%0.424CS..  trans-80.5130.4179.6-520000112.2N173 G179 C181 C190N173-C175 PolarHBondContact O-N 3.17Å; N173-C175 VanDerWaalsContact O-N 3.09Å; C175-G179 VanDerWaalsContact CB-O 3.26Å; C175-G179 WeakPolarHBondContact CB-O 3.36Å; C175-C181 HydrophobicContact CB-CB 4.5Å; C175-C181 VanDerWaalsContact SG-CA 3.51Å; C175-C181 WeakPolarHBondContact SG-CB 3.44Å; C175-C181 VanDerWaalsContact SG-SG 3.67Å; C175-C190 WeakPolarHBondContact CA-SG 3.44Å; C175-C190 HydrophobicContact CB-CB 3.79Å; C175-C190 WeakPolarHBondContact CB-SG 3.38Å; C175-C190 WeakPolarHBondContact SG-CA 3.03Å; C175-C190 WeakPolarHBondContact SG-CB 3.4Å; C175-C190 CovalentContact SG-SG 2.03Å; C175-C190 PolarHBondContact SG-SG 2.03Å
176R85.9Confident80.5Confident172 Ų17279.8 Ų79.865%0.64944%0.439SS*.  trans-101.3174.8-178.9-61.7-170.7175.9-112.5-7.3111.6G178 G179 N200 C201R176-G178 PolarHBondContact O-N 3.39Å; R176-G179 PolarHBondContact O-N 3.38Å; R176-N200 WeakPolarHBondContact CB-O 3.01Å; R176-N200 PolarHBondContact N-O 3.48Å; R176-C201 WeakPolarHBondContact O-CB 3.45Å
177N83.2Confident80.3Confident85 Ų8575.3 Ų75.346%0.45542%0.421SS..THydrogen-bonded Turntrans5425.7173.6-59.5-37.4000115.3F196 C201N177-F196 HydrophobicContact CB-CD1 3.5Å; N177-F196 VanDerWaalsContact CB-CD1 3.5Å; N177-F196 HydrophobicContact CB-CD2 4.44Å; N177-F196 HydrophobicContact CB-CE1 3.55Å; N177-F196 HydrophobicContact CB-CE2 4.5Å; N177-F196 HydrophobicContact CB-CG 3.97Å; N177-F196 HydrophobicContact CB-CZ 4.08Å; N177-F196 VanDerWaalsContact CG-CE1 3.49Å; N177-F196 WeakPolarHBondContact ND2-CD1 3.32Å; N177-C201 PolarHBondContact ND2-O 2.83Å
178G82.7Confident80.6Confident64 Ų6477.5 Ų77.566%0.6643%0.425SS*.THydrogen-bonded Turntrans83.712.1-178.800000115.2R176R176-G178 PolarHBondContact O-N 3.39Å
179G88.4Confident81.1Confident9 Ų980.1 Ų80.19%0.09343%0.433CS..PPolyproline II helixtrans-64135.7171.800000112.4C175 R176 T191C175-G179 VanDerWaalsContact CB-O 3.26Å; C175-G179 WeakPolarHBondContact CB-O 3.36Å; R176-G179 PolarHBondContact O-N 3.38Å; G179-T191 CarbonylContact C-O 3.6Å; G179-T191 VanDerWaalsContact CA-O 3.23Å; G179-T191 WeakPolarHBondContact CA-O 3.44Å
180S89.4Confident81.7Confident80 Ų8078.1 Ų78.156%0.55943%0.426SS*.EExtended strand (participates in β ladder)trans-81.7126.2176.9-63.50000110.3T191S180-T191 PolarHBondContact N-O 3.17Å; S180-T191 PolarHBondContact O-N 2.84Å
181C89.5Confident82.1Confident26 Ų2681 Ų8118%0.17644%0.443CS..EExtended strand (participates in β ladder)trans-80.5137.5176.1-160.90000111.2C170 C175C170-C181 WeakPolarHBondContact CA-SG 3.47Å; C170-C181 HydrophobicContact CB-CB 3.67Å; C170-C181 WeakPolarHBondContact CB-SG 3.06Å; C170-C181 WeakPolarHBondContact SG-CB 3.48Å; C170-C181 CovalentContact SG-SG 2.03Å; C170-C181 PolarHBondContact SG-SG 2.9Å; C175-C181 HydrophobicContact CB-CB 4.5Å; C175-C181 VanDerWaalsContact SG-CA 3.51Å; C175-C181 WeakPolarHBondContact SG-CB 3.44Å; C175-C181 VanDerWaalsContact SG-SG 3.67Å
182I85.6Confident82.3Confident90 Ų9079 Ų7946%0.46243%0.428SS..EExtended strand (participates in β ladder)trans-123.5124.9171.5-57.3177.1000107.6C170 Y188 K189 T191C170-I182 PolarHBondContact SG-N 3.47Å; C170-I182 PolarHBondContact SG-O 3.25Å; I182-Y188 WeakPolarHBondContact O-CA 3.38Å; I182-K189 PolarHBondContact N-O 2.81Å; I182-K189 PolarHBondContact O-N 2.78Å; I182-T191 WeakPolarHBondContact CD1-OG1 3.03Å
183D79.4Confident82.5Confident58 Ų5872.1 Ų72.131%0.3140%0.399SS..EExtended strand (participates in β ladder)trans-68.4138.5172.1-12240.9000109.2N168 E169 C170N168-D183 WeakPolarHBondContact CA-OD1 3.32Å; N168-D183 WeakPolarHBondContact CA-OD2 3.48Å; N168-D183 PolarHBondContact ND2-OD1 2.86Å; N168-D183 VanDerWaalsContact ND2-OD1 3.12Å; N168-D183 PolarHBondContact ND2-OD2 3.25Å; E169-D183 PolarHBondContact N-OD1 3.27Å; C170-D183 PolarHBondContact N-OD1 3.23Å; C170-D183 VanDerWaalsContact N-OD1 3.13Å; C170-D183 PolarHBondContact SG-N 2.03Å; C170-D183 VanDerWaalsContact SG-N 3.38Å
184D76.3Confident82.3Confident94 Ų9473 Ų7350%0.50341%0.411SS..EExtended strand (participates in β ladder)trans-137.2149.7-177.5-155.8-15.6000109N186 G187D184-N186 PolarHBondContact O-N 3.3Å; D184-G187 PolarHBondContact N-O 2.95Å; D184-G187 PolarHBondContact O-N 3.25Å
185D65.4Low81.4Confident139 Ų13971.8 Ų71.874%0.74340%0.404SS*.THydrogen-bonded Turntrans-62.3-5.7-169.9-75.9-36000114.3
186N64.3Low80.9Confident139 Ų13973.5 Ų73.574%0.74341%0.409SS*.THydrogen-bonded Turntrans-135.324178.5-153.6107.6000112.4D184D184-N186 PolarHBondContact O-N 3.3Å
187G74.4Confident80.3Confident14 Ų1468.2 Ų68.214%0.14439%0.39CS..EExtended strand (participates in β ladder)trans145.2-134.2174.100000114D184D184-G187 PolarHBondContact N-O 2.95Å; D184-G187 PolarHBondContact O-N 3.25Å
188Y84Confident80.2Confident93 Ų9365.7 Ų65.737%0.36538%0.384SS..EExtended strand (participates in β ladder)trans-134.3158.9176.267-85.7000112E169 P174 I182 N200E169-Y188 HydrophobicContact CB-CD1 3.88Å; E169-Y188 HydrophobicContact CB-CG 4.31Å; E169-Y188 HydrophobicContact CG-CD1 4.37Å; P174-Y188 HydrophobicContact CB-CD2 4.16Å; P174-Y188 HydrophobicContact CB-CE1 4.19Å; P174-Y188 HydrophobicContact CB-CE2 3.63Å; P174-Y188 HydrophobicContact CG-CD1 4.03Å; P174-Y188 HydrophobicContact CG-CD2 3.43Å; P174-Y188 VanDerWaalsContact CG-CD2 3.43Å; P174-Y188 HydrophobicContact CG-CE1 4.03Å; P174-Y188 HydrophobicContact CG-CE2 3.45Å; P174-Y188 VanDerWaalsContact CG-CE2 3.45Å; P174-Y188 HydrophobicContact CG-CG 3.73Å; I182-Y188 WeakPolarHBondContact O-CA 3.38Å; Y188-N200 PolarHBondContact OH-ND2 2.95Å
189K85.7Confident80.1Confident129 Ų12969.3 Ų69.356%0.56139%0.388SS*.EExtended strand (participates in β ladder)trans-136.4121.2178.7-172.4175.8-175.3174.40111.3I182I182-K189 PolarHBondContact N-O 2.81Å; I182-K189 PolarHBondContact O-N 2.78Å
190C89.8Confident80.1Confident18 Ų1870.7 Ų70.712%0.12239%0.394CS..EExtended strand (participates in β ladder)trans-86.4131.1176.1-61.10000111.9C175 N199 C201C175-C190 WeakPolarHBondContact CA-SG 3.44Å; C175-C190 HydrophobicContact CB-CB 3.79Å; C175-C190 WeakPolarHBondContact CB-SG 3.38Å; C175-C190 WeakPolarHBondContact SG-CA 3.03Å; C175-C190 WeakPolarHBondContact SG-CB 3.4Å; C175-C190 CovalentContact SG-SG 2.03Å; C175-C190 PolarHBondContact SG-SG 2.03Å; C190-N199 WeakPolarHBondContact CB-O 3.42Å; C190-N199 PolarHBondContact SG-O 2.04Å; C190-N199 VanDerWaalsContact SG-O 3.39Å; C190-C201 VanDerWaalsContact CB-SG 3.59Å
191T88.8Confident80Confident74 Ų7466.9 Ų66.945%0.45437%0.367SS..EExtended strand (participates in β ladder)trans-99104.5170.1-57.60000108.6G179 S180 I182G179-T191 CarbonylContact C-O 3.6Å; G179-T191 VanDerWaalsContact CA-O 3.23Å; G179-T191 WeakPolarHBondContact CA-O 3.44Å; S180-T191 PolarHBondContact N-O 3.17Å; S180-T191 PolarHBondContact O-N 2.84Å; I182-T191 WeakPolarHBondContact CD1-OG1 3.03Å
192C85.2Confident79.7Confident42 Ų4269.9 Ų69.928%0.28438%0.378SS..PPolyproline II helixtrans-81.8146.2-170.6-53.40000113.6F196 C201C192-F196 HydrophobicContact CB-CB 4.33Å; C192-F196 WeakPolarHBondContact CB-O 3.25Å; C192-C201 WeakPolarHBondContact CA-SG 3.32Å; C192-C201 HydrophobicContact CB-CB 3.71Å; C192-C201 WeakPolarHBondContact CB-SG 3.34Å; C192-C201 WeakPolarHBondContact SG-CA 3.35Å; C192-C201 WeakPolarHBondContact SG-CB 3.36Å; C192-C201 CovalentContact SG-SG 2.03Å; C192-C201 PolarHBondContact SG-SG 3.38Å
193P81.4Confident79.1Confident40 Ų4070.3 Ų70.326%0.2638%0.381SS..PPolyproline II helixtrans-69.1159.7170.7-16.733.2000111.5G195 F196P193-G195 PolarHBondContact O-N 3Å; P193-F196 HydrophobicContact CB-CD2 4.35Å; P193-F196 PolarHBondContact O-N 3.05Å
194P74.9Confident78.6Confident122 Ų12270.3 Ų70.379%0.79239%0.385SS*.THydrogen-bonded Turntrans-51.6133.8175.1-26.735.4000112.6
195G66.4Low77.8Confident4 Ų466.7 Ų66.74%0.04137%0.369CS..THydrogen-bonded Turntrans87.6-7.6-17600000115.5P193 Y197 A205P193-G195 PolarHBondContact O-N 3Å; G195-Y197 WeakPolarHBondContact O-CE2 3.34Å; G195-A205 PolarHBondContact O-N 2.84Å
196F77.7Confident77.4Confident51 Ų5164.7 Ų64.722%0.22436%0.358CS..EExtended strand (participates in β ladder)trans-115.7141.4177.4-64-86.9000112.9N177 C192 P193 C201 L203 S204N177-F196 HydrophobicContact CB-CD1 3.5Å; N177-F196 VanDerWaalsContact CB-CD1 3.5Å; N177-F196 HydrophobicContact CB-CD2 4.44Å; N177-F196 HydrophobicContact CB-CE1 3.55Å; N177-F196 HydrophobicContact CB-CE2 4.5Å; N177-F196 HydrophobicContact CB-CG 3.97Å; N177-F196 HydrophobicContact CB-CZ 4.08Å; N177-F196 VanDerWaalsContact CG-CE1 3.49Å; N177-F196 WeakPolarHBondContact ND2-CD1 3.32Å; C192-F196 HydrophobicContact CB-CB 4.33Å; C192-F196 WeakPolarHBondContact CB-O 3.25Å; P193-F196 HydrophobicContact CB-CD2 4.35Å; P193-F196 PolarHBondContact O-N 3.05Å; F196-C201 HydrophobicContact CB-CB 4.39Å; F196-L203 CarbonylContact C-O 3.58Å; F196-L203 VanDerWaalsContact CA-O 3.26Å; F196-L203 WeakPolarHBondContact CA-O 3.2Å; F196-S204 WeakPolarHBondContact CE1-OG 3.06Å
197Y74.8Confident77.4Confident62 Ų6260.7 Ų60.724%0.24334%0.339CS..EExtended strand (participates in β ladder)trans-147.2175.4-170.4-50.2-81000111G195 C201 E202 L203 A205 Y227 F238G195-Y197 WeakPolarHBondContact O-CE2 3.34Å; Y197-C201 CarbonylContact O-C 3.51Å; Y197-C201 VanDerWaalsContact O-C 3.25Å; Y197-C201 WeakPolarHBondContact O-CA 3.03Å; Y197-E202 PolarHBondContact O-N 3.48Å; Y197-L203 PolarHBondContact N-O 3.16Å; Y197-L203 WeakPolarHBondContact O-CB 3.47Å; Y197-L203 PolarHBondContact O-N 2.91Å; Y197-A205 HydrophobicContact CD2-CB 4.04Å; Y197-A205 HydrophobicContact CE2-CB 4.05Å; Y197-Y227 AromaticContact CE2-CE1 3.9Å; Y197-Y227 HydrophobicContact CE2-CE1 3.9Å; Y197-F238 HydrophobicContact CD1-CD1 4.35Å; Y197-F238 HydrophobicContact CD1-CE1 4.07Å; Y197-F238 AromaticContact CE1-CD1 3.99Å; Y197-F238 HydrophobicContact CE1-CD1 3.99Å; Y197-F238 AromaticContact CE1-CE1 3.33Å; Y197-F238 HydrophobicContact CE1-CE1 3.33Å; Y197-F238 AromaticContact CE1-CZ 3.71Å; Y197-F238 HydrophobicContact CE1-CZ 3.71Å; Y197-F238 HydrophobicContact CE2-CE1 4.33Å; Y197-F238 AromaticContact CZ-CE1 3.51Å; Y197-F238 AromaticContact CZ-CZ 3.79Å; Y197-F238 WeakPolarHBondContact OH-CZ 3.42Å
198G79.3Confident77.2Confident32 Ų3261.2 Ų61.233%0.3334%0.34SS..SBendtrans94167.9-17300000112.6N200 C201 E202G198-N200 PolarHBondContact O-N 2.97Å; G198-C201 PolarHBondContact O-N 3.38Å; G198-E202 WeakPolarHBondContact CA-OE1 3.45Å
199N82.2Confident76.4Confident139 Ų13961.2 Ų61.274%0.74336%0.359SS*.THydrogen-bonded Turntrans-66.1-26.8-172.4-73.3-2.5000112.8C190 E202C190-N199 WeakPolarHBondContact CB-O 3.42Å; C190-N199 PolarHBondContact SG-O 2.04Å; C190-N199 VanDerWaalsContact SG-O 3.39Å; N199-E202 PolarHBondContact N-OE2 3.07Å
200N88.1Confident75.6Confident39 Ų3961 Ų6121%0.20936%0.364CS..THydrogen-bonded Turntrans-116.415.6-178.8-65.876.6000111.2P174 R176 Y188 G198 E202P174-N200 PolarHBondContact O-ND2 3.13Å; R176-N200 WeakPolarHBondContact CB-O 3.01Å; R176-N200 PolarHBondContact N-O 3.48Å; Y188-N200 PolarHBondContact OH-ND2 2.95Å; G198-N200 PolarHBondContact O-N 2.97Å; N200-E202 VanDerWaalsContact C-OE2 3.26Å; N200-E202 VanDerWaalsContact CA-OE2 3.27Å; N200-E202 WeakPolarHBondContact CA-OE2 3.27Å; N200-E202 WeakPolarHBondContact CB-OE2 3.25Å; N200-E202 PolarHBondContact N-OE2 3.37Å; N200-E202 PolarHBondContact O-N 3Å
201C86.9Confident74.8Confident0 Ų062.5 Ų62.50%038%0.383CS..SBendtrans57.726.7-173.6-470000113.7R176 N177 C190 C192 F196 Y197 G198R176-C201 WeakPolarHBondContact O-CB 3.45Å; N177-C201 PolarHBondContact ND2-O 2.83Å; C190-C201 VanDerWaalsContact CB-SG 3.59Å; C192-C201 WeakPolarHBondContact CA-SG 3.32Å; C192-C201 HydrophobicContact CB-CB 3.71Å; C192-C201 WeakPolarHBondContact CB-SG 3.34Å; C192-C201 WeakPolarHBondContact SG-CA 3.35Å; C192-C201 WeakPolarHBondContact SG-CB 3.36Å; C192-C201 CovalentContact SG-SG 2.03Å; C192-C201 PolarHBondContact SG-SG 3.38Å; F196-C201 HydrophobicContact CB-CB 4.39Å; Y197-C201 CarbonylContact O-C 3.51Å; Y197-C201 VanDerWaalsContact O-C 3.25Å; Y197-C201 WeakPolarHBondContact O-CA 3.03Å; G198-C201 PolarHBondContact O-N 3.38Å
202E82.9Confident74.2Confident88 Ų8859.9 Ų59.941%0.41137%0.367SS..  trans-75.6-25-17372.3-72.8174.900113.9Y197 G198 N199 N200Y197-E202 PolarHBondContact O-N 3.48Å; G198-E202 WeakPolarHBondContact CA-OE1 3.45Å; N199-E202 PolarHBondContact N-OE2 3.07Å; N200-E202 VanDerWaalsContact C-OE2 3.26Å; N200-E202 VanDerWaalsContact CA-OE2 3.27Å; N200-E202 WeakPolarHBondContact CA-OE2 3.27Å; N200-E202 WeakPolarHBondContact CB-OE2 3.25Å; N200-E202 PolarHBondContact N-OE2 3.37Å; N200-E202 PolarHBondContact O-N 3Å
203L73.5Confident74.1Confident100 Ų10058.8 Ų58.852%0.52436%0.359SS..EExtended strand (participates in β ladder)trans-87.9134.7179.3-51.6177.1000109.9F196 Y197F196-L203 CarbonylContact C-O 3.58Å; F196-L203 VanDerWaalsContact CA-O 3.26Å; F196-L203 WeakPolarHBondContact CA-O 3.2Å; Y197-L203 PolarHBondContact N-O 3.16Å; Y197-L203 WeakPolarHBondContact O-CB 3.47Å; Y197-L203 PolarHBondContact O-N 2.91Å
204S68.1Low74.2Confident57 Ų5762.8 Ų62.840%0.39937%0.373SS..EExtended strand (participates in β ladder)trans-120.7118.6174.9-174.90000108.2F196 N206F196-S204 WeakPolarHBondContact CE1-OG 3.06Å; S204-N206 PolarHBondContact OG-ND2 3.37Å; S204-N206 PolarHBondContact OG-OD1 3.26Å
205A59.1Low74.6Confident19 Ų1960.2 Ų60.216%0.15735%0.352CS..  trans-124.288.3-173.700000108.9G195 Y197 Y227G195-A205 PolarHBondContact O-N 2.84Å; Y197-A205 HydrophobicContact CD2-CB 4.04Å; Y197-A205 HydrophobicContact CE2-CB 4.05Å; A205-Y227 HydrophobicContact CB-CD1 4.19Å; A205-Y227 HydrophobicContact CB-CE1 3.49Å; A205-Y227 VanDerWaalsContact CB-CE1 3.49Å; A205-Y227 WeakPolarHBondContact O-CD1 3.01Å
206N58.8Low75.3Confident97 Ų9765 Ų6552%0.51939%0.385SS..  trans-93.9-14.3-162.2-62.7-51000114.2S204S204-N206 PolarHBondContact OG-ND2 3.37Å; S204-N206 PolarHBondContact OG-OD1 3.26Å
207T64.5Low75.7Confident55 Ų5563 Ų6334%0.33738%0.379SS..  trans-149.7163.1-17973.20000112.3A209 D210 D221T207-A209 PolarHBondContact O-N 3.35Å; T207-A209 VanDerWaalsContact OG1-CB 3.31Å; T207-A209 WeakPolarHBondContact OG1-CB 3.41Å; T207-A209 PolarHBondContact OG1-N 2.65Å; T207-A209 VanDerWaalsContact OG1-N 3.1Å; T207-D210 PolarHBondContact OG1-OD2 3.29Å; T207-D221 WeakPolarHBondContact CA-OD1 3.02Å
208C69.3Low76.2Confident25 Ų2568 Ų6817%0.16940%0.398CS..G310 helixtrans-71.4-7.6165.9-73.90000114.9D210 G211 C219 V220 D221C208-D210 VanDerWaalsContact C-N 3.26Å; C208-D210 PolarHBondContact O-N 2.89Å; C208-G211 PolarHBondContact O-N 3.47Å; C208-C219 WeakPolarHBondContact CA-SG 3.19Å; C208-C219 HydrophobicContact CB-CB 3.64Å; C208-C219 WeakPolarHBondContact CB-SG 3.38Å; C208-C219 WeakPolarHBondContact SG-CB 3.21Å; C208-C219 CovalentContact SG-SG 2.03Å; C208-C219 PolarHBondContact SG-SG 2.91Å; C208-V220 PolarHBondContact SG-N 3.18Å; C208-D221 WeakPolarHBondContact CB-OD1 3.08Å; C208-D221 PolarHBondContact N-OD1 3.28Å; C208-D221 PolarHBondContact SG-N 3.11Å; C208-D221 VanDerWaalsContact SG-N 3.44Å
209A66.4Low76.4Confident92 Ų9268 Ų6876%0.7639%0.393SS*.G310 helixtrans-67.7-27.2-179.200000112.8T207 G211T207-A209 PolarHBondContact O-N 3.35Å; T207-A209 VanDerWaalsContact OG1-CB 3.31Å; T207-A209 WeakPolarHBondContact OG1-CB 3.41Å; T207-A209 PolarHBondContact OG1-N 2.65Å; T207-A209 VanDerWaalsContact OG1-N 3.1Å; A209-G211 PolarHBondContact O-N 2.98Å
210D69.3Low76.4Confident125 Ų12564.7 Ų64.767%0.66838%0.377SS*.G310 helixtrans-77.5-1.9178.1-54.8-66.4000113.1T207 C208T207-D210 PolarHBondContact OG1-OD2 3.29Å; C208-D210 VanDerWaalsContact C-N 3.26Å; C208-D210 PolarHBondContact O-N 2.89Å
211G72.5Confident75.7Confident50 Ų5067.2 Ų67.252%0.51539%0.391SS..  trans6243.7-179.300000115.6C208 A209 C213C208-G211 PolarHBondContact O-N 3.47Å; A209-G211 PolarHBondContact O-N 2.98Å; G211-C213 PolarHBondContact O-N 3.13Å
212P76.9Confident74.7Confident19 Ų1970.6 Ų70.612%0.12341%0.409CS..  trans-71.1-3.5-168.931.8-38.9000115.5Y227 T239P212-Y227 HydrophobicContact CB-CD2 4.16Å; P212-Y227 HydrophobicContact CB-CE1 4.27Å; P212-Y227 HydrophobicContact CB-CE2 3.58Å; P212-Y227 HydrophobicContact CG-CD1 4.25Å; P212-Y227 HydrophobicContact CG-CD2 3.49Å; P212-Y227 VanDerWaalsContact CG-CD2 3.49Å; P212-Y227 HydrophobicContact CG-CE1 4.26Å; P212-Y227 HydrophobicContact CG-CE2 3.46Å; P212-Y227 VanDerWaalsContact CG-CE2 3.46Å; P212-Y227 HydrophobicContact CG-CG 3.9Å; P212-T239 WeakPolarHBondContact O-CB 3.33Å; P212-T239 VanDerWaalsContact O-CG2 3.25Å; P212-T239 WeakPolarHBondContact O-CG2 3.36Å
213C84.1Confident73.4Confident18 Ų1872.5 Ų72.512%0.12243%0.429CS..  trans-98.9113.7-180-53.10000111.2G211 G217 C219 C229G211-C213 PolarHBondContact O-N 3.13Å; C213-G217 VanDerWaalsContact CB-O 3.22Å; C213-G217 WeakPolarHBondContact CB-O 3.04Å; C213-C219 HydrophobicContact CB-CB 4.47Å; C213-C219 WeakPolarHBondContact SG-CA 3.37Å; C213-C219 WeakPolarHBondContact SG-CB 3.4Å; C213-C229 WeakPolarHBondContact CA-SG 3.42Å; C213-C229 HydrophobicContact CB-CB 3.85Å; C213-C229 WeakPolarHBondContact CB-SG 3.47Å; C213-C229 WeakPolarHBondContact SG-CA 3.5Å; C213-C229 WeakPolarHBondContact SG-CB 3.01Å; C213-C229 CovalentContact SG-SG 2.03Å; C213-C229 PolarHBondContact SG-SG 2.92Å
214F82.3Confident72.7Confident125 Ų12576.6 Ų76.655%0.54845%0.445SS..  trans-75.8172.6176.1-63.6-79.5000112S216 G217 T239 E241F214-S216 PolarHBondContact O-N 2.69Å; F214-S216 VanDerWaalsContact O-N 3.11Å; F214-G217 PolarHBondContact O-N 3.46Å; F214-T239 PolarHBondContact N-O 3.5Å; F214-E241 HydrophobicContact CD2-CB 4.4Å
215N83.5Confident72.1Confident67 Ų6775.8 Ų75.836%0.35845%0.446SS..THydrogen-bonded Turntrans52.836.9174.1-59.1-51.1000114G217 Y235 C240N215-G217 PolarHBondContact O-N 2.97Å; N215-Y235 HydrophobicContact CB-CD1 3.58Å; N215-Y235 HydrophobicContact CB-CD2 4.09Å; N215-Y235 HydrophobicContact CB-CE1 3.61Å; N215-Y235 HydrophobicContact CB-CE2 4.11Å; N215-Y235 HydrophobicContact CB-CG 3.84Å; N215-Y235 WeakPolarHBondContact ND2-CD1 3.47Å; N215-Y235 WeakPolarHBondContact ND2-CE1 3.35Å; N215-C240 PolarHBondContact ND2-O 3.03Å
216S82Confident72.5Confident104 Ų10475.5 Ų75.573%0.72745%0.445SS*.THydrogen-bonded Turntrans61.817.2-177.1-53.20000115.3F214 L232F214-S216 PolarHBondContact O-N 2.69Å; F214-S216 VanDerWaalsContact O-N 3.11Å; S216-L232 WeakPolarHBondContact O-CD1 3.47Å
217G84.8Confident73.2Confident10 Ų1071.7 Ų71.710%0.10342%0.423CS..  trans-55.5137.8176.100000112.2C213 F214 N215 C219C213-G217 VanDerWaalsContact CB-O 3.22Å; C213-G217 WeakPolarHBondContact CB-O 3.04Å; F214-G217 PolarHBondContact O-N 3.46Å; N215-G217 PolarHBondContact O-N 2.97Å; G217-C219 PolarHBondContact O-N 3.49Å
218R85.3Confident73.8Confident166 Ų16675 Ų7563%0.62643%0.433SS*.EExtended strand (participates in β ladder)trans-80.3109.9-178.6179.8-175.4-175.6-1803.5110Q230R218-Q230 HydrophobicContact CB-CB 4.26Å; R218-Q230 PolarHBondContact N-O 2.81Å; R218-Q230 PolarHBondContact O-N 3.43Å
219C83.8Confident74.5Confident34 Ų3474 Ų7423%0.2343%0.427CS..EExtended strand (participates in β ladder)trans-69.9141.5171.6-1600000111.7C208 C213 G217C208-C219 WeakPolarHBondContact CA-SG 3.19Å; C208-C219 HydrophobicContact CB-CB 3.64Å; C208-C219 WeakPolarHBondContact CB-SG 3.38Å; C208-C219 WeakPolarHBondContact SG-CB 3.21Å; C208-C219 CovalentContact SG-SG 2.03Å; C208-C219 PolarHBondContact SG-SG 2.91Å; C213-C219 HydrophobicContact CB-CB 4.47Å; C213-C219 WeakPolarHBondContact SG-CA 3.37Å; C213-C219 WeakPolarHBondContact SG-CB 3.4Å; G217-C219 PolarHBondContact O-N 3.49Å
220V81.5Confident75.4Confident69 Ų6974.7 Ų74.742%0.41841%0.414SS..EExtended strand (participates in β ladder)trans-135.1122.3172.6-175.50000108.3C208 Y227 F228C208-V220 PolarHBondContact SG-N 3.18Å; V220-Y227 CarbonylContact O-C 3.55Å; V220-Y227 WeakPolarHBondContact O-CA 3.21Å; V220-F228 PolarHBondContact N-O 3.31Å; V220-F228 PolarHBondContact O-N 3.29Å
221D73.9Confident76.2Confident91 Ų9170.6 Ų70.649%0.48740%0.395SS..EExtended strand (participates in β ladder)trans-67.3135.4175.1-59.5-77000110.4T207 C208T207-D221 WeakPolarHBondContact CA-OD1 3.02Å; C208-D221 WeakPolarHBondContact CB-OD1 3.08Å; C208-D221 PolarHBondContact N-OD1 3.28Å; C208-D221 PolarHBondContact SG-N 3.11Å; C208-D221 VanDerWaalsContact SG-N 3.44Å
222N65.9Low76.6Confident71 Ų7172.2 Ų72.238%0.3839%0.391SS..  trans-91.5125.2-177.9-179.654.1000110.4E224 G225 G226N222-E224 PolarHBondContact O-N 2.81Å; N222-E224 VanDerWaalsContact O-N 3.13Å; N222-G225 WeakPolarHBondContact CB-O 3.26Å; N222-G225 PolarHBondContact ND2-O 3.49Å; N222-G225 WeakPolarHBondContact O-CA 3.38Å; N222-G225 PolarHBondContact O-N 2.91Å; N222-G226 PolarHBondContact N-O 2.81Å
223P56.8Low76.5Confident128 Ų12878.6 Ų78.683%0.83142%0.421SS*.THydrogen-bonded Turntrans-67.2-15.2-173.425.9-35.7000114.9
224E57.5Low76Confident186 Ų18678.1 Ų78.187%0.86942%0.42SS*.THydrogen-bonded Turntrans-91.2-0.7172.7-59.8-176.9162.100112.9N222N222-E224 PolarHBondContact O-N 2.81Å; N222-E224 VanDerWaalsContact O-N 3.13Å
225G56.9Low75.9Confident41 Ų4176.1 Ų76.142%0.42341%0.409SS..SBendtrans114.3146-177.500000113N222N222-G225 WeakPolarHBondContact CB-O 3.26Å; N222-G225 PolarHBondContact ND2-O 3.49Å; N222-G225 WeakPolarHBondContact O-CA 3.38Å; N222-G225 PolarHBondContact O-N 2.91Å
226G65.9Low75.6Confident12 Ų1274.8 Ų74.812%0.12441%0.407CS..SBendtrans82.1-160.6-176.900000113.7N222N222-G226 PolarHBondContact N-O 2.81Å
227Y74.2Confident75.2Confident17 Ų1771.6 Ų71.67%0.06739%0.391CS..EExtended strand (participates in β ladder)trans-139.8165-176.970.2-75.3000111.1Y197 A205 P212 V220 F238 T239Y197-Y227 AromaticContact CE2-CE1 3.9Å; Y197-Y227 HydrophobicContact CE2-CE1 3.9Å; A205-Y227 HydrophobicContact CB-CD1 4.19Å; A205-Y227 HydrophobicContact CB-CE1 3.49Å; A205-Y227 VanDerWaalsContact CB-CE1 3.49Å; A205-Y227 WeakPolarHBondContact O-CD1 3.01Å; P212-Y227 HydrophobicContact CB-CD2 4.16Å; P212-Y227 HydrophobicContact CB-CE1 4.27Å; P212-Y227 HydrophobicContact CB-CE2 3.58Å; P212-Y227 HydrophobicContact CG-CD1 4.25Å; P212-Y227 HydrophobicContact CG-CD2 3.49Å; P212-Y227 VanDerWaalsContact CG-CD2 3.49Å; P212-Y227 HydrophobicContact CG-CE1 4.26Å; P212-Y227 HydrophobicContact CG-CE2 3.46Å; P212-Y227 VanDerWaalsContact CG-CE2 3.46Å; P212-Y227 HydrophobicContact CG-CG 3.9Å; V220-Y227 CarbonylContact O-C 3.55Å; V220-Y227 WeakPolarHBondContact O-CA 3.21Å; Y227-F238 HydrophobicContact CE1-CE1 4.17Å; Y227-F238 HydrophobicContact CE2-CE1 4.1Å; Y227-F238 AromaticContact CZ-CE1 3.65Å; Y227-F238 WeakPolarHBondContact OH-CE1 3.29Å; Y227-T239 HydrophobicContact CE2-CG2 4.37Å; Y227-T239 VanDerWaalsContact OH-CG2 3.32Å; Y227-T239 WeakPolarHBondContact OH-CG2 3.19Å
228F77.1Confident74.6Confident125 Ų12575.5 Ų75.555%0.54841%0.405SS..EExtended strand (participates in β ladder)trans-133.9137.1171.6176.8-97.8000110.5V220 Q230V220-F228 PolarHBondContact N-O 3.31Å; V220-F228 PolarHBondContact O-N 3.29Å; F228-Q230 HydrophobicContact CE1-CB 4.42Å
229C84.5Confident74.4Confident5 Ų568.9 Ų68.93%0.03438%0.383CS..EExtended strand (participates in β ladder)trans-98.2113.8176.5-650000111.9C213 C231 F238 C240C213-C229 WeakPolarHBondContact CA-SG 3.42Å; C213-C229 HydrophobicContact CB-CB 3.85Å; C213-C229 WeakPolarHBondContact CB-SG 3.47Å; C213-C229 WeakPolarHBondContact SG-CA 3.5Å; C213-C229 WeakPolarHBondContact SG-CB 3.01Å; C213-C229 CovalentContact SG-SG 2.03Å; C213-C229 PolarHBondContact SG-SG 2.92Å; C229-C231 PolarHBondContact O-N 3.39Å; C229-F238 WeakPolarHBondContact CB-O 3.32Å; C229-C240 VanDerWaalsContact CB-SG 3.56Å
230Q84.9Confident74.4Confident106 Ų10667.2 Ų67.250%0.49537%0.372SS..EExtended strand (participates in β ladder)trans-8297.4166.7179.9173.75000109.4R218 F228R218-Q230 HydrophobicContact CB-CB 4.26Å; R218-Q230 PolarHBondContact N-O 2.81Å; R218-Q230 PolarHBondContact O-N 3.43Å; F228-Q230 HydrophobicContact CE1-CB 4.42Å
231C85.3Confident74.4Confident38 Ų3867.6 Ų67.626%0.25737%0.369SS..PPolyproline II helixtrans-67.5151.5-176.9-53.70000113.7C229 Y235 C240C229-C231 PolarHBondContact O-N 3.39Å; C231-Y235 WeakPolarHBondContact CB-O 3.21Å; C231-C240 WeakPolarHBondContact CA-SG 3.5Å; C231-C240 HydrophobicContact CB-CB 3.77Å; C231-C240 WeakPolarHBondContact CB-SG 3.45Å; C231-C240 WeakPolarHBondContact SG-CA 3.41Å; C231-C240 WeakPolarHBondContact SG-CB 3.39Å; C231-C240 CovalentContact SG-SG 2.04Å; C231-C240 PolarHBondContact SG-SG 3.02Å
232L81.7Confident74.7Confident84 Ų8469.5 Ų69.544%0.4437%0.373SS..PPolyproline II helixtrans-71.8154168.1-88.962.8000110.2S216 G234 Y235S216-L232 WeakPolarHBondContact O-CD1 3.47Å; L232-G234 PolarHBondContact O-N 3.45Å; L232-Y235 PolarHBondContact O-N 2.82Å
233M75.5Confident75.3Confident153 Ų15371.8 Ų71.875%0.75438%0.38SS*.THydrogen-bonded Turntrans-56.3131.6175.4-58.4-165.279.300110.3N263M233-N263 WeakPolarHBondContact CB-OD1 3.37Å
234G71.8Confident76.4Confident9 Ų968.4 Ų68.49%0.09335%0.354CS..THydrogen-bonded Turntrans89.33-170.100000115.9L232 I244 N263L232-G234 PolarHBondContact O-N 3.45Å; G234-I244 PolarHBondContact O-N 2.83Å; G234-N263 PolarHBondContact N-OD1 2.83Å
235Y81.9Confident77.4Confident83 Ų8363.2 Ų63.233%0.32533%0.332SS..EExtended strand (participates in β ladder)trans-130.3147.2173.4-66.5-86.9000113N215 C231 L232 K242 K243N215-Y235 HydrophobicContact CB-CD1 3.58Å; N215-Y235 HydrophobicContact CB-CD2 4.09Å; N215-Y235 HydrophobicContact CB-CE1 3.61Å; N215-Y235 HydrophobicContact CB-CE2 4.11Å; N215-Y235 HydrophobicContact CB-CG 3.84Å; N215-Y235 WeakPolarHBondContact ND2-CD1 3.47Å; N215-Y235 WeakPolarHBondContact ND2-CE1 3.35Å; C231-Y235 WeakPolarHBondContact CB-O 3.21Å; L232-Y235 PolarHBondContact O-N 2.82Å; Y235-K242 CarbonylContact C-O 3.54Å; Y235-K242 WeakPolarHBondContact CA-O 3.45Å; Y235-K243 HydrophobicContact CD1-CB 4.4Å; Y235-K243 HydrophobicContact CE1-CB 4.16Å; Y235-K243 HydrophobicContact CE1-CG 4.38Å
236A75.9Confident78.5Confident39 Ų3962.9 Ų62.932%0.32232%0.32SS..EExtended strand (participates in β ladder)trans-146.9179-178.500000111.1C240 E241 K242 I244A236-C240 CarbonylContact O-C 3.5Å; A236-C240 WeakPolarHBondContact O-CA 3.3Å; A236-E241 PolarHBondContact O-N 2.69Å; A236-K242 PolarHBondContact N-O 3.4Å; A236-K242 WeakPolarHBondContact O-CB 3.42Å; A236-K242 PolarHBondContact O-N 2.87Å; A236-K242 VanDerWaalsContact O-O 3.14Å; A236-I244 HydrophobicContact CB-CD1 4.13Å; A236-I244 HydrophobicContact CB-CG1 3.71Å
237G73.9Confident79.4Confident37 Ų3763.1 Ų63.138%0.38132%0.319SS..SBendtrans99.2171.2-170.800000112.1C240 E241G237-C240 PolarHBondContact O-N 3.41Å; G237-E241 WeakPolarHBondContact CA-OE1 3.47Å; G237-E241 VanDerWaalsContact CA-OE2 3.27Å; G237-E241 WeakPolarHBondContact CA-OE2 3.32Å
238F72.6Confident79.8Confident91 Ų9166.5 Ų66.540%0.39935%0.345SS..THydrogen-bonded Turntrans-72.2-31.5-173.6-174.1-102.3000112.5Y197 Y227 C229 E241Y197-F238 HydrophobicContact CD1-CD1 4.35Å; Y197-F238 HydrophobicContact CD1-CE1 4.07Å; Y197-F238 AromaticContact CE1-CD1 3.99Å; Y197-F238 HydrophobicContact CE1-CD1 3.99Å; Y197-F238 AromaticContact CE1-CE1 3.33Å; Y197-F238 HydrophobicContact CE1-CE1 3.33Å; Y197-F238 AromaticContact CE1-CZ 3.71Å; Y197-F238 HydrophobicContact CE1-CZ 3.71Å; Y197-F238 HydrophobicContact CE2-CE1 4.33Å; Y197-F238 AromaticContact CZ-CE1 3.51Å; Y197-F238 AromaticContact CZ-CZ 3.79Å; Y197-F238 WeakPolarHBondContact OH-CZ 3.42Å; Y227-F238 HydrophobicContact CE1-CE1 4.17Å; Y227-F238 HydrophobicContact CE2-CE1 4.1Å; Y227-F238 AromaticContact CZ-CE1 3.65Å; Y227-F238 WeakPolarHBondContact OH-CE1 3.29Å; C229-F238 WeakPolarHBondContact CB-O 3.32Å; F238-E241 PolarHBondContact N-OE2 3.44Å
239T80.5Confident80Confident27 Ų2764.9 Ų64.917%0.16635%0.349CS..THydrogen-bonded Turntrans-111.319176.552.90000112P212 F214 Y227 E241P212-T239 WeakPolarHBondContact O-CB 3.33Å; P212-T239 VanDerWaalsContact O-CG2 3.25Å; P212-T239 WeakPolarHBondContact O-CG2 3.36Å; F214-T239 PolarHBondContact N-O 3.5Å; Y227-T239 HydrophobicContact CE2-CG2 4.37Å; Y227-T239 VanDerWaalsContact OH-CG2 3.32Å; Y227-T239 WeakPolarHBondContact OH-CG2 3.19Å; T239-E241 PolarHBondContact N-OE2 3.49Å; T239-E241 PolarHBondContact O-N 2.89Å; T239-E241 PolarHBondContact OG1-OE2 2.79Å
240C84.3Confident79.8Confident0 Ų070.9 Ų70.90%038%0.381CS..SBendtrans58.527.4-173.2-48.30000113.5N215 C229 C231 A236 G237 K242N215-C240 PolarHBondContact ND2-O 3.03Å; C229-C240 VanDerWaalsContact CB-SG 3.56Å; C231-C240 WeakPolarHBondContact CA-SG 3.5Å; C231-C240 HydrophobicContact CB-CB 3.77Å; C231-C240 WeakPolarHBondContact CB-SG 3.45Å; C231-C240 WeakPolarHBondContact SG-CA 3.41Å; C231-C240 WeakPolarHBondContact SG-CB 3.39Å; C231-C240 CovalentContact SG-SG 2.04Å; C231-C240 PolarHBondContact SG-SG 3.02Å; A236-C240 CarbonylContact O-C 3.5Å; A236-C240 WeakPolarHBondContact O-CA 3.3Å; G237-C240 PolarHBondContact O-N 3.41Å; C240-K242 VanDerWaalsContact C-N 3.32Å; C240-K242 PolarHBondContact O-N 2.04Å
241E82.1Confident79.9Confident77 Ų7766.8 Ų66.836%0.3636%0.364SS..  trans-74.2-19.5-171.473.7-66.5167.300113.9F214 A236 G237 F238 T239F214-E241 HydrophobicContact CD2-CB 4.4Å; A236-E241 PolarHBondContact O-N 2.69Å; G237-E241 WeakPolarHBondContact CA-OE1 3.47Å; G237-E241 VanDerWaalsContact CA-OE2 3.27Å; G237-E241 WeakPolarHBondContact CA-OE2 3.32Å; F238-E241 PolarHBondContact N-OE2 3.44Å; T239-E241 PolarHBondContact N-OE2 3.49Å; T239-E241 PolarHBondContact O-N 2.89Å; T239-E241 PolarHBondContact OG1-OE2 2.79Å
242K79.8Confident80.1Confident130 Ų13066 Ų6657%0.56536%0.358SS*.EExtended strand (participates in β ladder)trans-104.6129.1-177.1-53.9-178.8-176.2174.40110.1Y235 A236 C240Y235-K242 CarbonylContact C-O 3.54Å; Y235-K242 WeakPolarHBondContact CA-O 3.45Å; A236-K242 PolarHBondContact N-O 3.4Å; A236-K242 WeakPolarHBondContact O-CB 3.42Å; A236-K242 PolarHBondContact O-N 2.87Å; A236-K242 VanDerWaalsContact O-O 3.14Å; C240-K242 VanDerWaalsContact C-N 3.32Å; C240-K242 PolarHBondContact O-N 2.04Å
243K79.1Confident80.2Confident120 Ų12066.1 Ų66.152%0.52236%0.359SS..EExtended strand (participates in β ladder)trans-65.1137.9160.9-168.3-159.5171.3-153.80108.1Y235 D245 D260Y235-K243 HydrophobicContact CD1-CB 4.4Å; Y235-K243 HydrophobicContact CE1-CB 4.16Å; Y235-K243 HydrophobicContact CE1-CG 4.38Å; K243-D245 PolarHBondContact O-N 3.42Å; K243-D260 IonicContact NZ-OD2 2.76Å; K243-D260 PolarHBondContact NZ-OD2 3.42Å
244I78.7Confident80.4Confident56 Ų5661.7 Ų61.729%0.28734%0.343SS..  trans-73.1119.7167.9-60.8172.8000107.7G234 A236G234-I244 PolarHBondContact O-N 2.83Å; A236-I244 HydrophobicContact CB-CD1 4.13Å; A236-I244 HydrophobicContact CB-CG1 3.71Å
245D78.7Confident80.5Confident77 Ų7765 Ų6541%0.41238%0.378SS..  trans-96.1113.5164.2173.8-13.5000107.3K243 C247 S248K243-D245 PolarHBondContact O-N 3.42Å; D245-C247 VanDerWaalsContact C-N 3.29Å; D245-C247 WeakPolarHBondContact OD1-CA 2.97Å; D245-C247 WeakPolarHBondContact OD1-CB 3.05Å; D245-C247 PolarHBondContact OD1-N 3.37Å; D245-S248 WeakPolarHBondContact O-CB 3.02Å; D245-S248 PolarHBondContact O-N 2.82Å; D245-S248 PolarHBondContact O-OG 3.35Å; D245-S248 PolarHBondContact OD1-N 3.12Å
246H80.9Confident80.7Confident35 Ų3561.8 Ų61.816%0.16237%0.368CS..SBendtrans-80.6-12.4-176-53.179.4000112.7S249 D260 S264 Y265H246-S249 PolarHBondContact O-OG 2.89Å; H246-D260 IonicContact CE1-OD1 3.43Å; H246-D260 IonicContact CG-OD1 2.7Å; H246-D260 PolarHBondContact N-OD1 2.85Å; H246-D260 IonicContact ND1-OD1 3.4Å; H246-D260 PolarHBondContact ND1-OD1 3.12Å; H246-S264 PolarHBondContact ND1-O 3.49Å; H246-Y265 HydrophobicContact CB-CD1 3.95Å; H246-Y265 HydrophobicContact CB-CG 4.43Å
247C83.6Confident81.2Confident16 Ų1666.7 Ų66.711%0.10838%0.384CS..SBendtrans-89.3-15.9174.1-70.50000113.1D245 S249 N250 C258 D260D245-C247 VanDerWaalsContact C-N 3.29Å; D245-C247 WeakPolarHBondContact OD1-CA 2.97Å; D245-C247 WeakPolarHBondContact OD1-CB 3.05Å; D245-C247 PolarHBondContact OD1-N 3.37Å; C247-S249 PolarHBondContact O-N 3.31Å; C247-N250 WeakPolarHBondContact O-CA 3.31Å; C247-N250 PolarHBondContact O-N 2.03Å; C247-C258 WeakPolarHBondContact CA-SG 3.49Å; C247-C258 HydrophobicContact CB-CB 3.74Å; C247-C258 WeakPolarHBondContact CB-SG 3.46Å; C247-C258 WeakPolarHBondContact SG-CB 3.09Å; C247-C258 PolarHBondContact SG-O 3.39Å; C247-C258 CovalentContact SG-SG 2.04Å; C247-C258 PolarHBondContact SG-SG 2.85Å; C247-D260 PolarHBondContact SG-N 2.03Å; C247-D260 VanDerWaalsContact SG-N 3.42Å
248S82.7Confident82Confident88 Ų8866.6 Ų66.662%0.61538%0.377SS*.THydrogen-bonded Turntrans-55.7-22.2177.866.60000115.1D245D245-S248 WeakPolarHBondContact O-CB 3.02Å; D245-S248 PolarHBondContact O-N 2.82Å; D245-S248 PolarHBondContact O-OG 3.35Å; D245-S248 PolarHBondContact OD1-N 3.12Å
249S80.9Confident82.6Confident91 Ų9164.6 Ų64.664%0.63637%0.373SS*.THydrogen-bonded Turntrans-90.40.4174.655.60000114.5H246 C247H246-S249 PolarHBondContact O-OG 2.89Å; C247-S249 PolarHBondContact O-N 3.31Å
250N82.3Confident82.8Confident132 Ų13265.4 Ų65.471%0.70638%0.376SS*.  trans48.761.3-173.7-60.2-74.1000113.6C247 C252C247-N250 WeakPolarHBondContact O-CA 3.31Å; C247-N250 PolarHBondContact O-N 2.03Å; N250-C252 VanDerWaalsContact C-N 3.28Å; N250-C252 PolarHBondContact O-N 2.96Å
251P86.4Confident82.4Confident19 Ų1968.7 Ų68.712%0.12339%0.393CS..  trans-71.9-19.1-176.331.1-36.8000114.2Y265P251-Y265 HydrophobicContact CB-CD2 4.15Å; P251-Y265 HydrophobicContact CB-CE1 4.14Å; P251-Y265 HydrophobicContact CB-CE2 3.61Å; P251-Y265 HydrophobicContact CG-CD1 4.12Å; P251-Y265 HydrophobicContact CG-CD2 3.57Å; P251-Y265 HydrophobicContact CG-CE1 4.13Å; P251-Y265 HydrophobicContact CG-CE2 3.59Å; P251-Y265 HydrophobicContact CG-CG 3.85Å
252C88.8Confident81.9Confident21 Ų2171.8 Ų71.814%0.14242%0.417CS..  trans-83.1130.8-176.8-550000112N250 A256 C258 C267N250-C252 VanDerWaalsContact C-N 3.28Å; N250-C252 PolarHBondContact O-N 2.96Å; C252-A256 HydrophobicContact CB-CB 4.16Å; C252-C258 HydrophobicContact CB-CB 4.33Å; C252-C258 WeakPolarHBondContact SG-CB 3.36Å; C252-C258 PolarHBondContact SG-SG 3.35Å; C252-C267 WeakPolarHBondContact CA-SG 3.47Å; C252-C267 HydrophobicContact CB-CB 3.73Å; C252-C267 WeakPolarHBondContact CB-SG 3.2Å; C252-C267 WeakPolarHBondContact SG-CA 3.02Å; C252-C267 WeakPolarHBondContact SG-CB 3.15Å; C252-C267 CovalentContact SG-SG 2.03Å; C252-C267 PolarHBondContact SG-SG 3.32Å
253L84Confident81.4Confident88 Ų8869 Ų6946%0.46141%0.408SS..  trans-99.2178.8-178.6-56.2-179.2000111.3G255 A256 N277 E279L253-G255 PolarHBondContact O-N 2.92Å; L253-A256 WeakPolarHBondContact O-CB 3.46Å; L253-A256 PolarHBondContact O-N 2.74Å; L253-N277 WeakPolarHBondContact CB-O 3.1Å; L253-N277 PolarHBondContact N-O 3.05Å; L253-E279 HydrophobicContact CD1-CB 3.97Å
254S79.4Confident81.3Confident59 Ų5965.7 Ų65.741%0.41340%0.4SS..THydrogen-bonded Turntrans60.514.7169.8-47.70000115.6F273 C278S254-F273 WeakPolarHBondContact OG-CD1 3.13Å; S254-F273 WeakPolarHBondContact OG-CE1 3.43Å; S254-C278 PolarHBondContact OG-O 3.14Å
255G75.3Confident81.6Confident80 Ų8067 Ų6783%0.82540%0.402SS*.THydrogen-bonded Turntrans81.915.6-176.600000114.9L253L253-G255 PolarHBondContact O-N 2.92Å
256A84.3Confident81.9Confident15 Ų1567.4 Ų67.412%0.12440%0.404CS..PPolyproline II helixtrans-68.4145.1175.700000112.9C252 L253 C267 E268 C278C252-A256 HydrophobicContact CB-CB 4.16Å; L253-A256 WeakPolarHBondContact O-CB 3.46Å; L253-A256 PolarHBondContact O-N 2.74Å; A256-C267 HydrophobicContact CB-CB 4.43Å; A256-E268 WeakPolarHBondContact CB-O 2.92Å; A256-C278 HydrophobicContact CB-CB 3.87Å; A256-C278 WeakPolarHBondContact CB-SG 3.08Å
257E87.6Confident82.3Confident142 Ų14266.1 Ų66.166%0.66440%0.399SS*.EExtended strand (participates in β ladder)trans-76.9137.2176.6-170.6166.8160.100110.5C267 E268E257-C267 CarbonylContact O-C 3.53Å; E257-C267 WeakPolarHBondContact O-CA 3.4Å; E257-E268 PolarHBondContact N-O 3.05Å; E257-E268 PolarHBondContact O-N 3.35Å
258C90Very high82.6Confident35 Ų3571 Ų7124%0.23642%0.42CS..EExtended strand (participates in β ladder)trans-103.4121.7-179.7-167.90000110.9C247 C252C247-C258 WeakPolarHBondContact CA-SG 3.49Å; C247-C258 HydrophobicContact CB-CB 3.74Å; C247-C258 WeakPolarHBondContact CB-SG 3.46Å; C247-C258 WeakPolarHBondContact SG-CB 3.09Å; C247-C258 PolarHBondContact SG-O 3.39Å; C247-C258 CovalentContact SG-SG 2.04Å; C247-C258 PolarHBondContact SG-SG 2.85Å; C252-C258 HydrophobicContact CB-CB 4.33Å; C252-C258 WeakPolarHBondContact SG-CB 3.36Å; C252-C258 PolarHBondContact SG-SG 3.35Å
259V86.3Confident82.6Confident49 Ų4969 Ų6930%0.29741%0.405SS..EExtended strand (participates in β ladder)trans-107.5114.9177-176.10000109.4L261 Y265 L266 E268V259-L261 HydrophobicContact CG1-CD2 4.1Å; V259-L261 PolarHBondContact O-N 3.37Å; V259-Y265 CarbonylContact O-C 3.55Å; V259-Y265 WeakPolarHBondContact O-CA 3.32Å; V259-L266 HydrophobicContact CB-CB 4.47Å; V259-L266 PolarHBondContact N-O 2.82Å; V259-L266 PolarHBondContact O-N 2.73Å; V259-E268 HydrophobicContact CG2-CG 4.34Å
260D83.4Confident82.6Confident43 Ų4367.1 Ų67.123%0.2339%0.391CS..EExtended strand (participates in β ladder)trans-71.8125.1173.1177.367.1000110.2K243 H246 C247K243-D260 IonicContact NZ-OD2 2.76Å; K243-D260 PolarHBondContact NZ-OD2 3.42Å; H246-D260 IonicContact CE1-OD1 3.43Å; H246-D260 IonicContact CG-OD1 2.7Å; H246-D260 PolarHBondContact N-OD1 2.85Å; H246-D260 IonicContact ND1-OD1 3.4Å; H246-D260 PolarHBondContact ND1-OD1 3.12Å; C247-D260 PolarHBondContact SG-N 2.03Å; C247-D260 VanDerWaalsContact SG-N 3.42Å
261L77.3Confident82.3Confident69 Ų6970.3 Ų70.336%0.36140%0.402SS..EExtended strand (participates in β ladder)trans-114.4171.9-179.2-64.1177.9000110.2V259 N263 S264 L266V259-L261 HydrophobicContact CG1-CD2 4.1Å; V259-L261 PolarHBondContact O-N 3.37Å; L261-N263 PolarHBondContact O-N 3.24Å; L261-S264 CarbonylContact C-O 3.58Å; L261-S264 WeakPolarHBondContact CA-O 3.07Å; L261-S264 WeakPolarHBondContact CB-O 3.25Å; L261-S264 PolarHBondContact N-O 3.46Å; L261-S264 PolarHBondContact O-N 2.03Å; L261-S264 VanDerWaalsContact O-O 3.09Å; L261-L266 HydrophobicContact CD1-CB 3.77Å; L261-L266 HydrophobicContact CG-CB 4.45Å
262V71.4Confident81.5Confident142 Ų14271.4 Ų71.486%0.86142%0.416SS*.THydrogen-bonded Turntrans-69.199.7177.4-176.80000109.3
263N68.3Low81Confident71 Ų7173.7 Ų73.738%0.3842%0.424SS..THydrogen-bonded Turntrans67.728.8-179.5-165.671.9000114.7M233 G234 L261M233-N263 WeakPolarHBondContact CB-OD1 3.37Å; G234-N263 PolarHBondContact N-OD1 2.83Å; L261-N263 PolarHBondContact O-N 3.24Å
264S77.6Confident80.6Confident52 Ų5271.9 Ų71.936%0.36442%0.419SS..EExtended strand (participates in β ladder)trans-161.6-179.616869.80000110.8H246 L261H246-S264 PolarHBondContact ND1-O 3.49Å; L261-S264 CarbonylContact C-O 3.58Å; L261-S264 WeakPolarHBondContact CA-O 3.07Å; L261-S264 WeakPolarHBondContact CB-O 3.25Å; L261-S264 PolarHBondContact N-O 3.46Å; L261-S264 PolarHBondContact O-N 2.03Å; L261-S264 VanDerWaalsContact O-O 3.09Å
265Y85.8Confident80.6Confident83 Ų8370.6 Ų70.633%0.32542%0.415SS..EExtended strand (participates in β ladder)trans-120167.9162.957.4-81.8000110H246 P251 V259 N277H246-Y265 HydrophobicContact CB-CD1 3.95Å; H246-Y265 HydrophobicContact CB-CG 4.43Å; P251-Y265 HydrophobicContact CB-CD2 4.15Å; P251-Y265 HydrophobicContact CB-CE1 4.14Å; P251-Y265 HydrophobicContact CB-CE2 3.61Å; P251-Y265 HydrophobicContact CG-CD1 4.12Å; P251-Y265 HydrophobicContact CG-CD2 3.57Å; P251-Y265 HydrophobicContact CG-CE1 4.13Å; P251-Y265 HydrophobicContact CG-CE2 3.59Å; P251-Y265 HydrophobicContact CG-CG 3.85Å; V259-Y265 CarbonylContact O-C 3.55Å; V259-Y265 WeakPolarHBondContact O-CA 3.32Å; Y265-N277 PolarHBondContact OH-OD1 3.08Å; Y265-N277 VanDerWaalsContact OH-OD1 3.07Å
266L84.8Confident81Confident85 Ų8571.3 Ų71.345%0.44541%0.405SS..EExtended strand (participates in β ladder)trans-131136165.6171.964.9000108.5V259 L261V259-L266 HydrophobicContact CB-CB 4.47Å; V259-L266 PolarHBondContact N-O 2.82Å; V259-L266 PolarHBondContact O-N 2.73Å; L261-L266 HydrophobicContact CD1-CB 3.77Å; L261-L266 HydrophobicContact CG-CB 4.45Å
267C88.6Confident81.1Confident9 Ų972.7 Ų72.76%0.06141%0.411CS..EExtended strand (participates in β ladder)trans-101120170.5-58.90000109.8C252 A256 E257 C269 P276 C278C252-C267 WeakPolarHBondContact CA-SG 3.47Å; C252-C267 HydrophobicContact CB-CB 3.73Å; C252-C267 WeakPolarHBondContact CB-SG 3.2Å; C252-C267 WeakPolarHBondContact SG-CA 3.02Å; C252-C267 WeakPolarHBondContact SG-CB 3.15Å; C252-C267 CovalentContact SG-SG 2.03Å; C252-C267 PolarHBondContact SG-SG 3.32Å; A256-C267 HydrophobicContact CB-CB 4.43Å; E257-C267 CarbonylContact O-C 3.53Å; E257-C267 WeakPolarHBondContact O-CA 3.4Å; C267-C269 PolarHBondContact O-N 3.47Å; C267-P276 PolarHBondContact SG-O 2.93Å; C267-P276 VanDerWaalsContact SG-O 3.39Å; C267-C278 WeakPolarHBondContact CB-SG 3.38Å
268E89.3Confident80.9Confident118 Ų11866 Ų6655%0.55138%0.379SS*.EExtended strand (participates in β ladder)trans-85.897.4174.7-62.1-155.7163.400109.5A256 E257 V259A256-E268 WeakPolarHBondContact CB-O 2.92Å; E257-E268 PolarHBondContact N-O 3.05Å; E257-E268 PolarHBondContact O-N 3.35Å; V259-E268 HydrophobicContact CG2-CG 4.34Å
269C83.6Confident80.5Confident46 Ų4668.7 Ų68.731%0.31139%0.388SS..PPolyproline II helixtrans-72.4134.1-171.6-54.20000113C267 F273 C278C267-C269 PolarHBondContact O-N 3.47Å; C269-F273 HydrophobicContact CB-CB 4.25Å; C269-F273 WeakPolarHBondContact CB-O 3.02Å; C269-C278 WeakPolarHBondContact CA-SG 3.08Å; C269-C278 HydrophobicContact CB-CB 3.77Å; C269-C278 WeakPolarHBondContact CB-SG 3.04Å; C269-C278 WeakPolarHBondContact SG-CA 3.47Å; C269-C278 WeakPolarHBondContact SG-CB 3.46Å; C269-C278 CovalentContact SG-SG 2.03Å; C269-C278 PolarHBondContact SG-SG 3.04Å
270P80.3Confident80Confident52 Ų5269.8 Ų69.834%0.33840%0.395SS..PPolyproline II helixtrans-66.9160.6171.428.4-33.9000111.6G272 F273P270-G272 PolarHBondContact O-N 2.98Å; P270-F273 HydrophobicContact CG-CD2 4Å; P270-F273 PolarHBondContact O-N 2.55Å
271E76.8Confident79.1Confident198 Ų19871.3 Ų71.393%0.92541%0.409SS*.THydrogen-bonded Turntrans-53131.2-177.3-69.1-163.3151.800112.2
272G68.9Low78.2Confident42 Ų4271 Ų7143%0.43341%0.413SS..THydrogen-bonded Turntrans84.98.3-176.700000115.1P270 S282P270-G272 PolarHBondContact O-N 2.98Å; G272-S282 PolarHBondContact O-N 2.02Å
273F77.3Confident77.5Confident69 Ų6966.6 Ų66.630%0.30340%0.396SS..EExtended strand (participates in β ladder)trans-122148.7170-67.9-94.5000112S254 C269 P270 C278 V280S254-F273 WeakPolarHBondContact OG-CD1 3.13Å; S254-F273 WeakPolarHBondContact OG-CE1 3.43Å; C269-F273 HydrophobicContact CB-CB 4.25Å; C269-F273 WeakPolarHBondContact CB-O 3.02Å; P270-F273 HydrophobicContact CG-CD2 4Å; P270-F273 PolarHBondContact O-N 2.55Å; F273-C278 HydrophobicContact CB-CB 4.34Å; F273-V280 CarbonylContact C-O 3.5Å; F273-V280 WeakPolarHBondContact CA-O 3.5Å
274S76.4Confident76.9Confident50 Ų5069.8 Ų69.835%0.3541%0.412SS..EExtended strand (participates in β ladder)trans-150.5-179.3177.264.10000111.5C278 E279 V280 S282S274-C278 CarbonylContact O-C 3.57Å; S274-C278 WeakPolarHBondContact O-CA 3.24Å; S274-E279 PolarHBondContact O-N 3.04Å; S274-V280 PolarHBondContact N-O 3.47Å; S274-V280 WeakPolarHBondContact O-CA 3.15Å; S274-V280 VanDerWaalsContact O-CB 3.3Å; S274-V280 WeakPolarHBondContact O-CB 3.48Å; S274-V280 PolarHBondContact O-N 2.86Å; S274-S282 PolarHBondContact OG-OG 2.92Å; S274-S282 VanDerWaalsContact OG-OG 3.05Å
275G80.5Confident75.7Confident32 Ų3270 Ų7033%0.3341%0.413SS..SBendtrans95.1159.6-170.700000112.5N277 C278 E279G275-N277 PolarHBondContact O-N 2.89Å; G275-N277 VanDerWaalsContact O-N 3.16Å; G275-C278 PolarHBondContact O-N 3.46Å; G275-C278 VanDerWaalsContact O-N 3.12Å; G275-E279 VanDerWaalsContact C-OE2 3.3Å; G275-E279 WeakPolarHBondContact CA-OE2 3.38Å
276P82.7Confident74.4Confident95 Ų9571.2 Ų71.262%0.61743%0.429SS*.THydrogen-bonded Turntrans-57.5-27.4-177.124.1-36.3000114.1C267 E279C267-P276 PolarHBondContact SG-O 2.93Å; C267-P276 VanDerWaalsContact SG-O 3.39Å; P276-E279 WeakPolarHBondContact CD-OE1 3.49Å
277N86.6Confident73.3Confident45 Ų4571.1 Ų71.124%0.24143%0.428CS..THydrogen-bonded Turntrans-114.712.6-178.9-638.8000111.7L253 Y265 G275 E279L253-N277 WeakPolarHBondContact CB-O 3.1Å; L253-N277 PolarHBondContact N-O 3.05Å; Y265-N277 PolarHBondContact OH-OD1 3.08Å; Y265-N277 VanDerWaalsContact OH-OD1 3.07Å; G275-N277 PolarHBondContact O-N 2.89Å; G275-N277 VanDerWaalsContact O-N 3.16Å; N277-E279 WeakPolarHBondContact CA-OE2 3.36Å; N277-E279 PolarHBondContact N-OE2 2.85Å; N277-E279 PolarHBondContact O-N 2.87Å
278C83.7Confident72.3Confident0 Ų071.8 Ų71.80%043%0.433CS..SBendtrans58.133-172.9-48.70000113.7S254 A256 C267 C269 F273 S274 G275S254-C278 PolarHBondContact OG-O 3.14Å; A256-C278 HydrophobicContact CB-CB 3.87Å; A256-C278 WeakPolarHBondContact CB-SG 3.08Å; C267-C278 WeakPolarHBondContact CB-SG 3.38Å; C269-C278 WeakPolarHBondContact CA-SG 3.08Å; C269-C278 HydrophobicContact CB-CB 3.77Å; C269-C278 WeakPolarHBondContact CB-SG 3.04Å; C269-C278 WeakPolarHBondContact SG-CA 3.47Å; C269-C278 WeakPolarHBondContact SG-CB 3.46Å; C269-C278 CovalentContact SG-SG 2.03Å; C269-C278 PolarHBondContact SG-SG 3.04Å; F273-C278 HydrophobicContact CB-CB 4.34Å; S274-C278 CarbonylContact O-C 3.57Å; S274-C278 WeakPolarHBondContact O-CA 3.24Å; G275-C278 PolarHBondContact O-N 3.46Å; G275-C278 VanDerWaalsContact O-N 3.12Å
279E81.3Confident71.3Confident93 Ų9372.6 Ų72.644%0.43544%0.437SS..  trans-81.1-21.2-177.174.3-83.9-156.200113.9L253 S274 G275 P276 N277 S281L253-E279 HydrophobicContact CD1-CB 3.97Å; S274-E279 PolarHBondContact O-N 3.04Å; G275-E279 VanDerWaalsContact C-OE2 3.3Å; G275-E279 WeakPolarHBondContact CA-OE2 3.38Å; P276-E279 WeakPolarHBondContact CD-OE1 3.49Å; N277-E279 WeakPolarHBondContact CA-OE2 3.36Å; N277-E279 PolarHBondContact N-OE2 2.85Å; N277-E279 PolarHBondContact O-N 2.87Å; E279-S281 PolarHBondContact O-N 3.32Å
280V75.1Confident70.5Confident71 Ų7174.5 Ų74.543%0.4345%0.451SS..EExtended strand (participates in β ladder)trans-94.191-175.4-1710000110.2F273 S274 S282F273-V280 CarbonylContact C-O 3.5Å; F273-V280 WeakPolarHBondContact CA-O 3.5Å; S274-V280 PolarHBondContact N-O 3.47Å; S274-V280 WeakPolarHBondContact O-CA 3.15Å; S274-V280 VanDerWaalsContact O-CB 3.3Å; S274-V280 WeakPolarHBondContact O-CB 3.48Å; S274-V280 PolarHBondContact O-N 2.86Å; V280-S282 PolarHBondContact O-N 3.31Å; V280-S282 VanDerWaalsContact O-N 3.14Å; V280-S282 PolarHBondContact O-OG 3.49Å; V280-S282 VanDerWaalsContact O-OG 3.05Å
281S65.6Low70.1Confident75 Ų7580.5 Ų80.552%0.52447%0.472SS..EExtended strand (participates in β ladder)trans-61.8118.4166.9-163.80000109.4E279E279-S281 PolarHBondContact O-N 3.32Å
282S58.3Low70.3Confident63 Ų6371.9 Ų71.944%0.44143%0.433SS..  trans-99.19.1-172.3-530000112.1G272 S274 V280G272-S282 PolarHBondContact O-N 2.02Å; S274-S282 PolarHBondContact OG-OG 2.92Å; S274-S282 VanDerWaalsContact OG-OG 3.05Å; V280-S282 PolarHBondContact O-N 3.31Å; V280-S282 VanDerWaalsContact O-N 3.14Å; V280-S282 PolarHBondContact O-OG 3.49Å; V280-S282 VanDerWaalsContact O-OG 3.05Å
283G56.6Low70.9Confident50 Ų5070.9 Ų70.952%0.51542%0.419SS..SBendtrans-73.4123.3164.200000110.5
284I54.5Low71.1Confident138 Ų13872.8 Ų72.871%0.70843%0.429SS*.SBendtrans74.276.5179.8-41.6167.4000114.9
285S53.7Low71Confident55 Ų5574 Ų7439%0.38543%0.431SS..  -176.6108.2123.9-177.70000111.5D301S285-D301 WeakPolarHBondContact CB-OD2 3.34Å; S285-D301 PolarHBondContact OG-OD2 3.41Å
286V57.7Low70.6Confident109 Ų10975.7 Ų75.766%0.66145%0.449SS*.SBendtrans-138.6-19.3169.8-174.40000111.5
287L62.3Low70.5Confident83 Ų8371.8 Ų71.844%0.43543%0.425SS..SBendtrans-73.6-53-169.3-64.3173.2000112.2Q289 S290 G305 Y306L287-Q289 PolarHBondContact O-N 2.73Å; L287-S290 PolarHBondContact O-N 2.92Å; L287-S290 PolarHBondContact O-OG 2.86Å; L287-G305 WeakPolarHBondContact CD1-O 3.09Å; L287-Y306 HydrophobicContact CB-CD1 4.24Å
288C67.4Low70.2Confident24 Ų2474.2 Ų74.216%0.16244%0.442CS..G310 helixtrans-66.6-19.8175.4-77.80000114.5S290 F291 C299 Q300 D301C288-S290 PolarHBondContact O-N 3.04Å; C288-F291 PolarHBondContact O-N 3.17Å; C288-F291 VanDerWaalsContact O-N 3.1Å; C288-C299 WeakPolarHBondContact CA-SG 3.4Å; C288-C299 HydrophobicContact CB-CB 3.81Å; C288-C299 WeakPolarHBondContact CB-SG 3.43Å; C288-C299 VanDerWaalsContact SG-C 3.52Å; C288-C299 WeakPolarHBondContact SG-CB 3.41Å; C288-C299 CovalentContact SG-SG 2.04Å; C288-C299 PolarHBondContact SG-SG 3.48Å; C288-Q300 VanDerWaalsContact SG-C 3.51Å; C288-Q300 PolarHBondContact SG-N 3.21Å; C288-Q300 VanDerWaalsContact SG-N 3.4Å; C288-D301 WeakPolarHBondContact CB-OD1 3.24Å; C288-D301 PolarHBondContact N-OD1 2.83Å; C288-D301 PolarHBondContact SG-N 3.4Å; C288-D301 VanDerWaalsContact SG-N 3.45Å; C288-D301 PolarHBondContact SG-OD1 2.03Å
289Q67.8Low70.1Confident135 Ų13576.1 Ų76.163%0.63146%0.455SS*.G310 helixtrans-63.7-20.3172.7-66.8-171600113.2L287 F291L287-Q289 PolarHBondContact O-N 2.73Å; Q289-F291 VanDerWaalsContact O-CD2 3.25Å; Q289-F291 WeakPolarHBondContact O-CD2 3.18Å; Q289-F291 WeakPolarHBondContact O-CE2 3.41Å; Q289-F291 PolarHBondContact O-N 2.92Å
290S67.6Low70.1Confident86 Ų8677.3 Ų77.360%0.60146%0.461SS*.G310 helixtrans-781.5174.670.30000114.4L287 C288L287-S290 PolarHBondContact O-N 2.92Å; L287-S290 PolarHBondContact O-OG 2.86Å; C288-S290 PolarHBondContact O-N 3.04Å
291F72.6Confident69.9Low178 Ų17876.1 Ų76.178%0.78145%0.452SS*.  trans47.652.8-175-59-84.4000114C288 Q289 C293C288-F291 PolarHBondContact O-N 3.17Å; C288-F291 VanDerWaalsContact O-N 3.1Å; Q289-F291 VanDerWaalsContact O-CD2 3.25Å; Q289-F291 WeakPolarHBondContact O-CD2 3.18Å; Q289-F291 WeakPolarHBondContact O-CE2 3.41Å; Q289-F291 PolarHBondContact O-N 2.92Å; F291-C293 PolarHBondContact O-N 3.32Å
292P78.9Confident70Confident17 Ų1775.5 Ų75.511%0.1145%0.445CS..  trans-72.3-13.4-171.231.2-36.8000114.3Y306 N318P292-Y306 HydrophobicContact CB-CD2 4.25Å; P292-Y306 HydrophobicContact CB-CE1 4.27Å; P292-Y306 HydrophobicContact CB-CE2 3.66Å; P292-Y306 HydrophobicContact CG-CD1 4.41Å; P292-Y306 HydrophobicContact CG-CD2 3.73Å; P292-Y306 HydrophobicContact CG-CE1 4.35Å; P292-Y306 HydrophobicContact CG-CE2 3.68Å; P292-Y306 HydrophobicContact CG-CG 4.12Å; P292-N318 WeakPolarHBondContact O-CB 3.47Å; P292-N318 PolarHBondContact O-ND2 2.86Å
293C83.5Confident70.2Confident20 Ų2078.8 Ų78.814%0.13546%0.462CS..  trans-92.5123.6-177.1-52.10000111.3F291 G297 C299 C308F291-C293 PolarHBondContact O-N 3.32Å; C293-G297 VanDerWaalsContact CB-O 3.22Å; C293-G297 WeakPolarHBondContact CB-O 3.4Å; C293-C299 HydrophobicContact CB-CB 4.48Å; C293-C299 VanDerWaalsContact SG-CA 3.51Å; C293-C299 WeakPolarHBondContact SG-CB 3.18Å; C293-C299 VanDerWaalsContact SG-SG 3.67Å; C293-C308 WeakPolarHBondContact CA-SG 3.06Å; C293-C308 HydrophobicContact CB-CB 3.73Å; C293-C308 WeakPolarHBondContact CB-SG 3.35Å; C293-C308 VanDerWaalsContact SG-CA 3.52Å; C293-C308 WeakPolarHBondContact SG-CB 3.44Å; C293-C308 CovalentContact SG-SG 2.03Å; C293-C308 PolarHBondContact SG-SG 3.35Å
294Q79.5Confident70.2Confident109 Ų10984.2 Ų84.251%0.50948%0.479SS..  trans-96.6172-175.9-60.2-177.1-3.900112.1G296 G297 N318 C319Q294-G296 PolarHBondContact O-N 2.76Å; Q294-G297 PolarHBondContact O-N 2.82Å; Q294-N318 WeakPolarHBondContact CB-O 3.43Å; Q294-N318 PolarHBondContact N-O 3.28Å; Q294-C319 WeakPolarHBondContact O-CB 3.32Å
295N75.3Confident70.9Confident76 Ų7678.4 Ų78.441%0.40645%0.454SS..THydrogen-bonded Turntrans54.126.8174.7-58.1-63.8000115.3P311 Y314 C319N295-P311 WeakPolarHBondContact O-CG 3.17Å; N295-Y314 HydrophobicContact CB-CD1 3.73Å; N295-Y314 HydrophobicContact CB-CD2 4.17Å; N295-Y314 HydrophobicContact CB-CE1 3.63Å; N295-Y314 HydrophobicContact CB-CE2 4.08Å; N295-Y314 HydrophobicContact CB-CG 3.99Å; N295-Y314 WeakPolarHBondContact ND2-CD1 3.4Å; N295-Y314 WeakPolarHBondContact ND2-CE1 3.37Å; N295-C319 PolarHBondContact ND2-O 3.25Å
296G71.4Confident72.1Confident68 Ų6878.4 Ų78.470%0.70145%0.445SS*.THydrogen-bonded Turntrans82.118.2-179.100000115Q294Q294-G296 PolarHBondContact O-N 2.76Å
297G81Confident73.1Confident12 Ų1276.4 Ų76.412%0.12443%0.433CS..PPolyproline II helixtrans-68.8137.1170.300000113C293 Q294 N309C293-G297 VanDerWaalsContact CB-O 3.22Å; C293-G297 WeakPolarHBondContact CB-O 3.4Å; Q294-G297 PolarHBondContact O-N 2.82Å; G297-N309 CarbonylContact C-O 3.55Å; G297-N309 VanDerWaalsContact CA-O 3.24Å; G297-N309 WeakPolarHBondContact CA-O 3.06Å
298T81.1Confident74.1Confident97 Ų9773.1 Ų73.160%0.59542%0.417SS*.EExtended strand (participates in β ladder)trans-80.6126.5178.6-53.40000110.1N309T298-N309 PolarHBondContact N-O 3.11Å; T298-N309 PolarHBondContact O-N 2.95Å
299C81.8Confident74.9Confident40 Ų4076 Ų7627%0.2743%0.431SS..EExtended strand (participates in β ladder)trans-83.9140.5175.8-162.20000111.2C288 C293C288-C299 WeakPolarHBondContact CA-SG 3.4Å; C288-C299 HydrophobicContact CB-CB 3.81Å; C288-C299 WeakPolarHBondContact CB-SG 3.43Å; C288-C299 VanDerWaalsContact SG-C 3.52Å; C288-C299 WeakPolarHBondContact SG-CB 3.41Å; C288-C299 CovalentContact SG-SG 2.04Å; C288-C299 PolarHBondContact SG-SG 3.48Å; C293-C299 HydrophobicContact CB-CB 4.48Å; C293-C299 VanDerWaalsContact SG-CA 3.51Å; C293-C299 WeakPolarHBondContact SG-CB 3.18Å; C293-C299 VanDerWaalsContact SG-SG 3.67Å
300Q80.2Confident75.6Confident118 Ų11871.9 Ų71.955%0.55142%0.417SS*.EExtended strand (participates in β ladder)trans-135.6121.3171.3-173.2171.73.500109.3C288 Y306 T307C288-Q300 VanDerWaalsContact SG-C 3.51Å; C288-Q300 PolarHBondContact SG-N 3.21Å; C288-Q300 VanDerWaalsContact SG-N 3.4Å; Q300-Y306 WeakPolarHBondContact O-CA 3.4Å; Q300-T307 PolarHBondContact N-O 3.05Å; Q300-T307 PolarHBondContact O-N 3.46Å
301D71.4Confident76Confident46 Ų4669.7 Ų69.725%0.24640%0.401CS..EExtended strand (participates in β ladder)trans-66.4145.2172.6-74-31.8000109.7S285 C288S285-D301 WeakPolarHBondContact CB-OD2 3.34Å; S285-D301 PolarHBondContact OG-OD2 3.41Å; C288-D301 WeakPolarHBondContact CB-OD1 3.24Å; C288-D301 PolarHBondContact N-OD1 2.83Å; C288-D301 PolarHBondContact SG-N 3.4Å; C288-D301 VanDerWaalsContact SG-N 3.45Å; C288-D301 PolarHBondContact SG-OD1 2.03Å
302T67.1Low75.9Confident62 Ų6267.8 Ų67.838%0.3841%0.406SS..EExtended strand (participates in β ladder)trans-136.4161.8176.159.60000110D304 G305T302-D304 PolarHBondContact O-N 3.26Å; T302-D304 VanDerWaalsContact O-N 3.13Å; T302-G305 PolarHBondContact N-O 3.22Å; T302-G305 PolarHBondContact O-N 2.89Å; T302-G305 PolarHBondContact OG1-N 2.9Å; T302-G305 PolarHBondContact OG1-O 3.44Å
303V62.3Low75.2Confident131 Ų13168.3 Ų68.379%0.79441%0.414SS*.THydrogen-bonded Turntrans-56-35.1-174-1740000112.4
304D56.5Low74.9Confident165 Ų16571.6 Ų71.688%0.88242%0.424SS*.THydrogen-bonded Turntrans-104.114.1178.2-57.9-68000114T302T302-D304 PolarHBondContact O-N 3.26Å; T302-D304 VanDerWaalsContact O-N 3.13Å
305G70.8Confident74.6Confident16 Ų1669.9 Ų69.917%0.16542%0.422CS..EExtended strand (participates in β ladder)trans152.8-127174.900000116.3L287 T302L287-G305 WeakPolarHBondContact CD1-O 3.09Å; T302-G305 PolarHBondContact N-O 3.22Å; T302-G305 PolarHBondContact O-N 2.89Å; T302-G305 PolarHBondContact OG1-N 2.9Å; T302-G305 PolarHBondContact OG1-O 3.44Å
306Y77.6Confident74.6Confident54 Ų5468 Ų6821%0.21242%0.421CS..EExtended strand (participates in β ladder)trans-142.8152.1176.271.1-93000111.1L287 P292 Q300 N318L287-Y306 HydrophobicContact CB-CD1 4.24Å; P292-Y306 HydrophobicContact CB-CD2 4.25Å; P292-Y306 HydrophobicContact CB-CE1 4.27Å; P292-Y306 HydrophobicContact CB-CE2 3.66Å; P292-Y306 HydrophobicContact CG-CD1 4.41Å; P292-Y306 HydrophobicContact CG-CD2 3.73Å; P292-Y306 HydrophobicContact CG-CE1 4.35Å; P292-Y306 HydrophobicContact CG-CE2 3.68Å; P292-Y306 HydrophobicContact CG-CG 4.12Å; Q300-Y306 WeakPolarHBondContact O-CA 3.4Å; Y306-N318 PolarHBondContact OH-ND2 3.19Å
307T79.8Confident74.8Confident67 Ų6771.9 Ų71.941%0.41142%0.418SS..EExtended strand (participates in β ladder)trans-127.1138174.4-63.40000109.9Q300Q300-T307 PolarHBondContact N-O 3.05Å; Q300-T307 PolarHBondContact O-N 3.46Å
308C83.6Confident74.8Confident14 Ų1473.3 Ų73.310%0.09542%0.423CS..EExtended strand (participates in β ladder)trans-104.9122.7174.5-61.50000111.1C293 K317 C319C293-C308 WeakPolarHBondContact CA-SG 3.06Å; C293-C308 HydrophobicContact CB-CB 3.73Å; C293-C308 WeakPolarHBondContact CB-SG 3.35Å; C293-C308 VanDerWaalsContact SG-CA 3.52Å; C293-C308 WeakPolarHBondContact SG-CB 3.44Å; C293-C308 CovalentContact SG-SG 2.03Å; C293-C308 PolarHBondContact SG-SG 3.35Å; C308-K317 VanDerWaalsContact CB-O 3.29Å; C308-K317 WeakPolarHBondContact CB-O 3.22Å; C308-K317 PolarHBondContact SG-O 3Å; C308-K317 VanDerWaalsContact SG-O 3.39Å; C308-C319 VanDerWaalsContact CB-SG 3.58Å
309N83.8Confident74.8Confident85 Ų8568.7 Ų68.746%0.45539%0.394SS..EExtended strand (participates in β ladder)trans-88108.5172.6-69.1-40.6000109.3G297 T298G297-N309 CarbonylContact C-O 3.55Å; G297-N309 VanDerWaalsContact CA-O 3.24Å; G297-N309 WeakPolarHBondContact CA-O 3.06Å; T298-N309 PolarHBondContact N-O 3.11Å; T298-N309 PolarHBondContact O-N 2.95Å
310C81.2Confident74.7Confident49 Ų4969.7 Ų69.733%0.33140%0.402SS..PPolyproline II helixtrans-85.9139.8-170.1-54.30000113.8C319C310-C319 WeakPolarHBondContact CA-SG 3.38Å; C310-C319 HydrophobicContact CB-CB 3.71Å; C310-C319 WeakPolarHBondContact CB-SG 3.35Å; C310-C319 WeakPolarHBondContact SG-CA 3.36Å; C310-C319 WeakPolarHBondContact SG-CB 3.05Å; C310-C319 CovalentContact SG-SG 2.04Å; C310-C319 PolarHBondContact SG-SG 3.32Å
311P76.6Confident74.3Confident40 Ų4066.9 Ų66.926%0.2640%0.395SS..PPolyproline II helixtrans-73.1158.7176.529.9-33.9000112N295 G313 Y314N295-P311 WeakPolarHBondContact O-CG 3.17Å; P311-G313 PolarHBondContact O-N 2.86Å; P311-Y314 HydrophobicContact CG-CD2 4.28Å; P311-Y314 PolarHBondContact O-N 3.36Å; P311-Y314 VanDerWaalsContact O-N 3.12Å
312P69.4Low74.2Confident138 Ų13869.3 Ų69.390%0.89641%0.413SS*.THydrogen-bonded Turntrans-53.7124.6-176.9-2835.8000113.4
313G64.9Low74.2Confident27 Ų2769.7 Ų69.728%0.27841%0.412SS..THydrogen-bonded Turntrans100.3-2.9-178.300000115.3P311 P322 I323P311-G313 PolarHBondContact O-N 2.86Å; G313-P322 CarbonylContact O-C 3.57Å; G313-P322 WeakPolarHBondContact O-CA 3.22Å; G313-I323 PolarHBondContact O-N 2.81Å
314Y77.3Confident74.2Confident89 Ų8966 Ų6635%0.34939%0.392SS..EExtended strand (participates in β ladder)trans-121.5155.1173.5-68.9-90.9000112.4N295 P311 S321N295-Y314 HydrophobicContact CB-CD1 3.73Å; N295-Y314 HydrophobicContact CB-CD2 4.17Å; N295-Y314 HydrophobicContact CB-CE1 3.63Å; N295-Y314 HydrophobicContact CB-CE2 4.08Å; N295-Y314 HydrophobicContact CB-CG 3.99Å; N295-Y314 WeakPolarHBondContact ND2-CD1 3.4Å; N295-Y314 WeakPolarHBondContact ND2-CE1 3.37Å; P311-Y314 HydrophobicContact CG-CD2 4.28Å; P311-Y314 PolarHBondContact O-N 3.36Å; P311-Y314 VanDerWaalsContact O-N 3.12Å; Y314-S321 CarbonylContact C-O 3.24Å; Y314-S321 WeakPolarHBondContact CA-O 3.35Å
315T73.3Confident74.7Confident74 Ų7464.8 Ų64.845%0.45438%0.375SS..EExtended strand (participates in β ladder)trans-154176.3-176.9-169.60000112.2C319 S320 S321 I323T315-C319 CarbonylContact O-C 3.6Å; T315-S320 PolarHBondContact O-N 2.91Å; T315-S321 PolarHBondContact N-O 3.08Å; T315-S321 PolarHBondContact O-N 3.15Å; T315-S321 VanDerWaalsContact O-N 3.12Å; T315-I323 HydrophobicContact CG2-CG1 3.91Å
316G74.5Confident74.6Confident37 Ų3765.1 Ų65.138%0.38138%0.375SS..SBendtrans89.5160.3-17300000113N318 C319G316-N318 PolarHBondContact O-N 3.27Å; G316-C319 PolarHBondContact O-N 3.05Å
317K76.8Confident74.2Confident148 Ų14868.3 Ų68.364%0.64339%0.394SS*.THydrogen-bonded Turntrans-52.6-30-172.2-175.9174.9178176.50114.3C308C308-K317 VanDerWaalsContact CB-O 3.29Å; C308-K317 WeakPolarHBondContact CB-O 3.22Å; C308-K317 PolarHBondContact SG-O 3Å; C308-K317 VanDerWaalsContact SG-O 3.39Å
318N80.4Confident73.5Confident43 Ų4372.7 Ų72.723%0.2341%0.41CS..THydrogen-bonded Turntrans-115.315.9-177.9-64.266.5000112.5P292 Q294 Y306 G316 S320P292-N318 WeakPolarHBondContact O-CB 3.47Å; P292-N318 PolarHBondContact O-ND2 2.86Å; Q294-N318 WeakPolarHBondContact CB-O 3.43Å; Q294-N318 PolarHBondContact N-O 3.28Å; Y306-N318 PolarHBondContact OH-ND2 3.19Å; G316-N318 PolarHBondContact O-N 3.27Å; N318-S320 PolarHBondContact O-N 3.38Å
319C82.6Confident72.6Confident0 Ų078.1 Ų78.10%044%0.438CS..SBendtrans57.627.9-179.3-48.50000115.1Q294 N295 C308 C310 T315 G316Q294-C319 WeakPolarHBondContact O-CB 3.32Å; N295-C319 PolarHBondContact ND2-O 3.25Å; C308-C319 VanDerWaalsContact CB-SG 3.58Å; C310-C319 WeakPolarHBondContact CA-SG 3.38Å; C310-C319 HydrophobicContact CB-CB 3.71Å; C310-C319 WeakPolarHBondContact CB-SG 3.35Å; C310-C319 WeakPolarHBondContact SG-CA 3.36Å; C310-C319 WeakPolarHBondContact SG-CB 3.05Å; C310-C319 CovalentContact SG-SG 2.04Å; C310-C319 PolarHBondContact SG-SG 3.32Å; T315-C319 CarbonylContact O-C 3.6Å; G316-C319 PolarHBondContact O-N 3.05Å
320S79.4Confident72.1Confident60 Ų6075.1 Ų75.142%0.4242%0.423SS..  trans-85.2-18.7-171.851.70000115T315 N318T315-S320 PolarHBondContact O-N 2.91Å; N318-S320 PolarHBondContact O-N 3.38Å
321S71.7Confident72.1Confident59 Ų5973.7 Ų73.741%0.41341%0.413SS..EExtended strand (participates in β ladder)trans-108.3132.5-172.6-65.60000112.5Y314 T315Y314-S321 CarbonylContact C-O 3.24Å; Y314-S321 WeakPolarHBondContact CA-O 3.35Å; T315-S321 PolarHBondContact N-O 3.08Å; T315-S321 PolarHBondContact O-N 3.15Å; T315-S321 VanDerWaalsContact O-N 3.12Å
322P68.3Low72.1Confident97 Ų9776.6 Ų76.663%0.6342%0.423SS*.EExtended strand (participates in β ladder)trans-78.9151176.732.1-34.9000112.8G313G313-P322 CarbonylContact O-C 3.57Å; G313-P322 WeakPolarHBondContact O-CA 3.22Å
323I67Low72.4Confident71 Ų7173.8 Ų73.836%0.36440%0.401SS..PPolyproline II helixtrans-89.6128176.7-60.1173.5000110.2G313 T315G313-I323 PolarHBondContact O-N 2.81Å; T315-I323 HydrophobicContact CG2-CG1 3.91Å
324S63.6Low72.8Confident52 Ų5275.9 Ų75.936%0.36442%0.423SS..PPolyproline II helixtrans-67.8134.4175.8173.30000111.8E339S324-E339 WeakPolarHBondContact CB-OE2 3.42Å; S324-E339 PolarHBondContact OG-OE2 2.86Å
325R66.4Low72.9Confident141 Ų14172.3 Ų72.353%0.53241%0.411SS..THydrogen-bonded Turntrans-91.7-7-165.6-56.9178.5-176.6-174.8-5.5114.2E339 G342 Y344R325-E339 WeakPolarHBondContact CB-OE1 3.12Å; R325-E339 WeakPolarHBondContact CG-OE1 3.41Å; R325-E339 PolarHBondContact N-OE1 2.04Å; R325-G342 PolarHBondContact NH1-O 2.78Å; R325-Y344 HydrophobicContact CB-CD1 4.39Å
326C68Low73.3Confident23 Ų2372.6 Ų72.616%0.15541%0.413CS..THydrogen-bonded Turntrans-85-10.9171.1-76.90000113.8H328 N329 C337C326-H328 PolarHBondContact O-N 3.39Å; C326-H328 VanDerWaalsContact O-N 3.1Å; C326-N329 PolarHBondContact O-N 2.84Å; C326-C337 VanDerWaalsContact CA-SG 3.52Å; C326-C337 HydrophobicContact CB-CB 3.89Å; C326-C337 WeakPolarHBondContact CB-SG 3.42Å; C326-C337 WeakPolarHBondContact SG-CB 3.39Å; C326-C337 CovalentContact SG-SG 2.05Å; C326-C337 PolarHBondContact SG-SG 3.36Å
327I70.3Confident73.5Confident120 Ų12072.2 Ų72.262%0.61540%0.404SS*.THydrogen-bonded Turntrans-59.8-26-174.6-110.1170.7000114
328H65.5Low73.7Confident159 Ų15970 Ų7074%0.73640%0.396SS*.THydrogen-bonded Turntrans-93.212.3178.1-64.1-69.5000114.1C326C326-H328 PolarHBondContact O-N 3.39Å; C326-H328 VanDerWaalsContact O-N 3.1Å
329N64.3Low73.3Confident129 Ų12972 Ų7269%0.6940%0.404SS*.  trans46.858.4179.7-66.4-45.4000114.4C326 C331C326-N329 PolarHBondContact O-N 2.84Å; N329-C331 PolarHBondContact O-N 2.9Å
330P72.9Confident72.5Confident21 Ų2181.7 Ų81.714%0.13644%0.44CS..  trans-724.8-172.531.9-38.2000115.1Y344 N356P330-Y344 HydrophobicContact CB-CD2 4.19Å; P330-Y344 HydrophobicContact CB-CE1 4.31Å; P330-Y344 HydrophobicContact CB-CE2 3.78Å; P330-Y344 HydrophobicContact CG-CD1 4.21Å; P330-Y344 HydrophobicContact CG-CD2 3.7Å; P330-Y344 HydrophobicContact CG-CE1 4.33Å; P330-Y344 HydrophobicContact CG-CE2 3.83Å; P330-Y344 HydrophobicContact CG-CG 3.9Å; P330-N356 WeakPolarHBondContact O-CB 3.24Å; P330-N356 PolarHBondContact O-ND2 3.25Å
331C80.2Confident71.5Confident20 Ų2082.8 Ų82.814%0.13546%0.462CS..  trans-108.2130.7-173.9-56.80000111.1N329 A335 C337 C346N329-C331 PolarHBondContact O-N 2.9Å; C331-A335 HydrophobicContact CB-CB 4.12Å; C331-A335 VanDerWaalsContact CB-O 3.3Å; C331-A335 WeakPolarHBondContact CB-O 3.4Å; C331-C337 VanDerWaalsContact SG-CA 3.58Å; C331-C337 VanDerWaalsContact SG-CB 3.57Å; C331-C346 WeakPolarHBondContact CA-SG 3.28Å; C331-C346 HydrophobicContact CB-CB 3.7Å; C331-C346 WeakPolarHBondContact CB-SG 3.44Å; C331-C346 WeakPolarHBondContact SG-CA 3.37Å; C331-C346 WeakPolarHBondContact SG-CB 3.45Å; C331-C346 CovalentContact SG-SG 2.03Å; C331-C346 PolarHBondContact SG-SG 3.46Å
332H77.8Confident71Confident100 Ų10082.3 Ų82.346%0.46347%0.466SS..  trans-103.6175.2-175.4-58.5-69.5000112.6G334 A335 N356 Q358H332-G334 VanDerWaalsContact C-N 3.26Å; H332-G334 PolarHBondContact O-N 3.3Å; H332-G334 VanDerWaalsContact O-N 3.15Å; H332-A335 VanDerWaalsContact O-CB 3.24Å; H332-A335 WeakPolarHBondContact O-CB 3.2Å; H332-A335 PolarHBondContact O-N 3.06Å; H332-A335 VanDerWaalsContact O-N 3.07Å; H332-N356 PolarHBondContact N-O 2.95Å; H332-Q358 HydrophobicContact CB-CB 4.46Å
333N75.3Confident70.8Confident79 Ų7984.8 Ų84.842%0.42246%0.463SS..THydrogen-bonded Turntrans54.235.8172.2-57.5-35.1000114.9A335 Y352 C357 Q358N333-A335 VanDerWaalsContact C-N 3.33Å; N333-A335 PolarHBondContact O-N 3.09Å; N333-Y352 HydrophobicContact CB-CD1 3.94Å; N333-Y352 HydrophobicContact CB-CE1 4.03Å; N333-Y352 HydrophobicContact CB-CG 4.39Å; N333-Y352 WeakPolarHBondContact ND2-CD1 3.09Å; N333-C357 PolarHBondContact ND2-O 2.66Å; N333-Q358 PolarHBondContact ND2-O 3.1Å
334G72.3Confident71Confident72 Ų7285.2 Ų85.274%0.74246%0.46SS*.THydrogen-bonded Turntrans78.410178.600000115.3H332H332-G334 VanDerWaalsContact C-N 3.26Å; H332-G334 PolarHBondContact O-N 3.3Å; H332-G334 VanDerWaalsContact O-N 3.15Å
335A80.9Confident71.7Confident13 Ų1385.6 Ų85.611%0.10746%0.46CS..PPolyproline II helixtrans-75.2139.3178.700000113.4C331 H332 N333 C346 A347 C357C331-A335 HydrophobicContact CB-CB 4.12Å; C331-A335 VanDerWaalsContact CB-O 3.3Å; C331-A335 WeakPolarHBondContact CB-O 3.4Å; H332-A335 VanDerWaalsContact O-CB 3.24Å; H332-A335 WeakPolarHBondContact O-CB 3.2Å; H332-A335 PolarHBondContact O-N 3.06Å; H332-A335 VanDerWaalsContact O-N 3.07Å; N333-A335 VanDerWaalsContact C-N 3.33Å; N333-A335 PolarHBondContact O-N 3.09Å; A335-C346 HydrophobicContact CB-CB 4.41Å; A335-A347 VanDerWaalsContact CA-O 3.31Å; A335-A347 WeakPolarHBondContact CA-O 3.43Å; A335-A347 VanDerWaalsContact CB-O 3.23Å; A335-A347 WeakPolarHBondContact CB-O 3.47Å; A335-C357 HydrophobicContact CB-CB 3.65Å; A335-C357 WeakPolarHBondContact CB-SG 3.4Å
336T81.3Confident72.4Confident81 Ų8179.4 Ų79.450%0.49744%0.439SS..EExtended strand (participates in β ladder)trans-82.5134.2179.6-50.40000111.7C346 A347T336-C346 WeakPolarHBondContact O-CA 3.31Å; T336-A347 PolarHBondContact N-O 2.03Å; T336-A347 PolarHBondContact O-N 2.79Å
337C79.6Confident73.1Confident28 Ų2880.6 Ų80.619%0.18945%0.45CS..EExtended strand (participates in β ladder)trans-83.8129.3173.2-165.60000111.4C326 C331C326-C337 VanDerWaalsContact CA-SG 3.52Å; C326-C337 HydrophobicContact CB-CB 3.89Å; C326-C337 WeakPolarHBondContact CB-SG 3.42Å; C326-C337 WeakPolarHBondContact SG-CB 3.39Å; C326-C337 CovalentContact SG-SG 2.05Å; C326-C337 PolarHBondContact SG-SG 3.36Å; C331-C337 VanDerWaalsContact SG-CA 3.58Å; C331-C337 VanDerWaalsContact SG-CB 3.57Å
338H78.9Confident73.6Confident102 Ų10277.3 Ų77.347%0.47244%0.437SS..EExtended strand (participates in β ladder)trans-126.9130.1170.9-61.5-67.5000110.7Y344 V345H338-Y344 CarbonylContact O-C 3.46Å; H338-Y344 WeakPolarHBondContact O-CA 3.48Å; H338-V345 PolarHBondContact N-O 3.07Å; H338-V345 PolarHBondContact O-N 2.91Å
339E72Confident74.3Confident86 Ų8673 Ų7340%0.40242%0.422SS..EExtended strand (participates in β ladder)trans-89.7117.7174.2-170.8151.1-126.700109.5S324 R325S324-E339 WeakPolarHBondContact CB-OE2 3.42Å; S324-E339 PolarHBondContact OG-OE2 2.86Å; R325-E339 WeakPolarHBondContact CB-OE1 3.12Å; R325-E339 WeakPolarHBondContact CG-OE1 3.41Å; R325-E339 PolarHBondContact N-OE1 2.04Å
340R67.1Low75Confident202 Ų20272.6 Ų72.676%0.76243%0.426SS*.EExtended strand (participates in β ladder)trans-143.3112.1-172.2-166.4174.5-172.9172.22.5110.4R343R340-R343 PolarHBondContact N-O 2.97Å; R340-R343 WeakPolarHBondContact O-CG 3.17Å
341G58.9Low75Confident84 Ų8473.7 Ų73.787%0.86644%0.442SS*.THydrogen-bonded Turntrans63.743.2177.100000114.1R343G341-R343 VanDerWaalsContact C-N 3.31Å; G341-R343 PolarHBondContact O-N 2.92Å
342G60.6Low74.8Confident49 Ų4976.7 Ų76.751%0.50545%0.451SS..THydrogen-bonded Turntrans76.410.4177.200000115.5R325R325-G342 PolarHBondContact NH1-O 2.78Å
343R64.1Low74.6Confident149 Ų14972.3 Ų72.356%0.56243%0.432SS*.EExtended strand (participates in β ladder)trans-131.815417257.1175.8-69.7-176.10.6110.8R340 G341 V345R340-R343 PolarHBondContact N-O 2.97Å; R340-R343 WeakPolarHBondContact O-CG 3.17Å; G341-R343 VanDerWaalsContact C-N 3.31Å; G341-R343 PolarHBondContact O-N 2.92Å; R343-V345 HydrophobicContact CG-CG2 4.37Å
344Y70.8Confident74.5Confident80 Ų8070.3 Ų70.331%0.31443%0.43SS..EExtended strand (participates in β ladder)trans-78.9152.4161.671.7-93.9000110.3R325 P330 H338 N356R325-Y344 HydrophobicContact CB-CD1 4.39Å; P330-Y344 HydrophobicContact CB-CD2 4.19Å; P330-Y344 HydrophobicContact CB-CE1 4.31Å; P330-Y344 HydrophobicContact CB-CE2 3.78Å; P330-Y344 HydrophobicContact CG-CD1 4.21Å; P330-Y344 HydrophobicContact CG-CD2 3.7Å; P330-Y344 HydrophobicContact CG-CE1 4.33Å; P330-Y344 HydrophobicContact CG-CE2 3.83Å; P330-Y344 HydrophobicContact CG-CG 3.9Å; H338-Y344 CarbonylContact O-C 3.46Å; H338-Y344 WeakPolarHBondContact O-CA 3.48Å; Y344-N356 PolarHBondContact OH-ND2 3.36Å
345V78.3Confident74.6Confident59 Ų5973.3 Ų73.336%0.35843%0.429SS..EExtended strand (participates in β ladder)trans-139.8127.8171.8-177.90000107.3H338 R343H338-V345 PolarHBondContact N-O 3.07Å; H338-V345 PolarHBondContact O-N 2.91Å; R343-V345 HydrophobicContact CG-CG2 4.37Å
346C80.5Confident74.4Confident12 Ų1274 Ų748%0.08143%0.431CS..EExtended strand (participates in β ladder)trans-92.3129176.7-59.70000110.4C331 A335 T336 C348 C357C331-C346 WeakPolarHBondContact CA-SG 3.28Å; C331-C346 HydrophobicContact CB-CB 3.7Å; C331-C346 WeakPolarHBondContact CB-SG 3.44Å; C331-C346 WeakPolarHBondContact SG-CA 3.37Å; C331-C346 WeakPolarHBondContact SG-CB 3.45Å; C331-C346 CovalentContact SG-SG 2.03Å; C331-C346 PolarHBondContact SG-SG 3.46Å; A335-C346 HydrophobicContact CB-CB 4.41Å; T336-C346 WeakPolarHBondContact O-CA 3.31Å; C346-C348 PolarHBondContact O-N 3.44Å; C346-C357 WeakPolarHBondContact CB-SG 3.32Å
347A82.7Confident74.4Confident48 Ų4870.1 Ų70.140%0.39741%0.407SS..EExtended strand (participates in β ladder)trans-88.899.3174.800000109.9A335 T336A335-A347 VanDerWaalsContact CA-O 3.31Å; A335-A347 WeakPolarHBondContact CA-O 3.43Å; A335-A347 VanDerWaalsContact CB-O 3.23Å; A335-A347 WeakPolarHBondContact CB-O 3.47Å; T336-A347 PolarHBondContact N-O 2.03Å; T336-A347 PolarHBondContact O-N 2.79Å
348C80.6Confident74.3Confident51 Ų5172.2 Ų72.235%0.34541%0.414SS..PPolyproline II helixtrans-74.6144.7-172.4-510000113.8C346 C357C346-C348 PolarHBondContact O-N 3.44Å; C348-C357 WeakPolarHBondContact CA-SG 3.34Å; C348-C357 HydrophobicContact CB-CB 3.68Å; C348-C357 WeakPolarHBondContact CB-SG 3.01Å; C348-C357 PolarHBondContact N-SG 3.29Å; C348-C357 VanDerWaalsContact N-SG 3.42Å; C348-C357 VanDerWaalsContact SG-CA 3.5Å; C348-C357 WeakPolarHBondContact SG-CB 3.13Å; C348-C357 CovalentContact SG-SG 2.03Å; C348-C357 PolarHBondContact SG-SG 2.77Å
349V80.9Confident74.1Confident67 Ų6773.3 Ų73.341%0.40642%0.418SS..PPolyproline II helixtrans-71141.5168.7-175.10000109.3Y352V349-Y352 HydrophobicContact CB-CD2 4.47Å; V349-Y352 WeakPolarHBondContact O-CB 3.2Å; V349-Y352 PolarHBondContact O-N 3.25Å; V349-Y352 VanDerWaalsContact O-N 3.09Å
350P78.8Confident74.3Confident122 Ų12274.8 Ų74.879%0.79243%0.428SS*.THydrogen-bonded Turntrans-51.8140.7-179.8-29.836.6000113.9Y352P350-Y352 VanDerWaalsContact C-N 3.31Å
351G72.6Confident74.7Confident44 Ų4470.7 Ų70.745%0.45442%0.42SS..THydrogen-bonded Turntrans90-19.9-171.900000114.3L360 L361G351-L360 WeakPolarHBondContact O-CA 3.5Å; G351-L361 PolarHBondContact O-N 2.8Å
352Y77Confident75Confident83 Ų8372.1 Ų72.133%0.32542%0.415SS..EExtended strand (participates in β ladder)trans-102.6150.9178.3-66-96.3000113N333 V349 P350 F359 L360N333-Y352 HydrophobicContact CB-CD1 3.94Å; N333-Y352 HydrophobicContact CB-CE1 4.03Å; N333-Y352 HydrophobicContact CB-CG 4.39Å; N333-Y352 WeakPolarHBondContact ND2-CD1 3.09Å; V349-Y352 HydrophobicContact CB-CD2 4.47Å; V349-Y352 WeakPolarHBondContact O-CB 3.2Å; V349-Y352 PolarHBondContact O-N 3.25Å; V349-Y352 VanDerWaalsContact O-N 3.09Å; P350-Y352 VanDerWaalsContact C-N 3.31Å; Y352-F359 CarbonylContact C-O 3.48Å; Y352-F359 WeakPolarHBondContact CA-O 3.2Å; Y352-L360 HydrophobicContact CD1-CD2 4.1Å; Y352-L360 HydrophobicContact CD1-CG 4.06Å; Y352-L360 HydrophobicContact CD2-CD2 4.18Å; Y352-L360 HydrophobicContact CE1-CD1 4.38Å; Y352-L360 HydrophobicContact CE1-CD2 3.74Å; Y352-L360 HydrophobicContact CE1-CG 3.66Å; Y352-L360 HydrophobicContact CE2-CD2 3.81Å; Y352-L360 HydrophobicContact CG-CD2 4.31Å
353G74.1Confident75.1Confident8 Ų878.9 Ų78.98%0.08243%0.433CS..EExtended strand (participates in β ladder)trans-154.6-173.4-179.300000113.5C357 Q358 F359G353-C357 CarbonylContact O-C 3.3Å; G353-C357 VanDerWaalsContact O-C 3.3Å; G353-C357 WeakPolarHBondContact O-CA 3.36Å; G353-Q358 PolarHBondContact O-N 2.99Å; G353-F359 PolarHBondContact N-O 3.2Å; G353-F359 PolarHBondContact O-N 2.04Å; G353-F359 VanDerWaalsContact O-N 3.11Å
354G72.8Confident74.6Confident36 Ų3678 Ų7837%0.37144%0.444SS..SBendtrans89.5160.1-165.300000112.1N356 C357G354-N356 PolarHBondContact O-N 2.83Å; G354-C357 PolarHBondContact O-N 3.38Å
355N73.9Confident73.4Confident136 Ų13680.2 Ų80.273%0.72747%0.468SS*.THydrogen-bonded Turntrans-58.1-26.1-172.9-68.8-20.1000114.1
356N77Confident71.6Confident26 Ų2687.3 Ų87.314%0.13949%0.494CS..THydrogen-bonded Turntrans-118.417.2-177.1-58.951.3000110.9P330 H332 Y344 G354 Q358P330-N356 WeakPolarHBondContact O-CB 3.24Å; P330-N356 PolarHBondContact O-ND2 3.25Å; H332-N356 PolarHBondContact N-O 2.95Å; Y344-N356 PolarHBondContact OH-ND2 3.36Å; G354-N356 PolarHBondContact O-N 2.83Å; N356-Q358 PolarHBondContact O-N 2.81Å
357C81.1Confident69.6Low1 Ų190.2 Ų90.21%0.00753%0.527CS..SBendtrans58.826.1-178.1-48.90000114.7N333 A335 C346 C348 G353 G354N333-C357 PolarHBondContact ND2-O 2.66Å; A335-C357 HydrophobicContact CB-CB 3.65Å; A335-C357 WeakPolarHBondContact CB-SG 3.4Å; C346-C357 WeakPolarHBondContact CB-SG 3.32Å; C348-C357 WeakPolarHBondContact CA-SG 3.34Å; C348-C357 HydrophobicContact CB-CB 3.68Å; C348-C357 WeakPolarHBondContact CB-SG 3.01Å; C348-C357 PolarHBondContact N-SG 3.29Å; C348-C357 VanDerWaalsContact N-SG 3.42Å; C348-C357 VanDerWaalsContact SG-CA 3.5Å; C348-C357 WeakPolarHBondContact SG-CB 3.13Å; C348-C357 CovalentContact SG-SG 2.03Å; C348-C357 PolarHBondContact SG-SG 2.77Å; G353-C357 CarbonylContact O-C 3.3Å; G353-C357 VanDerWaalsContact O-C 3.3Å; G353-C357 WeakPolarHBondContact O-CA 3.36Å; G354-C357 PolarHBondContact O-N 3.38Å
358Q77.3Confident67.4Low71 Ų7193.8 Ų93.833%0.33255%0.549SS..  trans-82.7-12-165.466.5-97.36800115.4H332 N333 G353 N356H332-Q358 HydrophobicContact CB-CB 4.46Å; N333-Q358 PolarHBondContact ND2-O 3.1Å; G353-Q358 PolarHBondContact O-N 2.99Å; N356-Q358 PolarHBondContact O-N 2.81Å
359F75.9Confident65.4Low126 Ų126100.3 Ų100.355%0.55357%0.574SS**EExtended strand (participates in β ladder)trans-122.6155.6-175.9-35-72.1000112.3Y352 G353Y352-F359 CarbonylContact C-O 3.48Å; Y352-F359 WeakPolarHBondContact CA-O 3.2Å; G353-F359 PolarHBondContact N-O 3.2Å; G353-F359 PolarHBondContact O-N 2.04Å; G353-F359 VanDerWaalsContact O-N 3.11Å
360L75.4Confident64.3Low117 Ų117102.5 Ų102.561%0.61359%0.59SS**EExtended strand (participates in β ladder)trans-82.5142.3163.6-76.5155000110.2G351 Y352G351-L360 WeakPolarHBondContact O-CA 3.5Å; Y352-L360 HydrophobicContact CD1-CD2 4.1Å; Y352-L360 HydrophobicContact CD1-CG 4.06Å; Y352-L360 HydrophobicContact CD2-CD2 4.18Å; Y352-L360 HydrophobicContact CE1-CD1 4.38Å; Y352-L360 HydrophobicContact CE1-CD2 3.74Å; Y352-L360 HydrophobicContact CE1-CG 3.66Å; Y352-L360 HydrophobicContact CE2-CD2 3.81Å; Y352-L360 HydrophobicContact CG-CD2 4.31Å
361L75.2Confident62.1Low115 Ų115102.4 Ų102.460%0.60259%0.587SS**PPolyproline II helixtrans-95.4124.3179.2-68.6174.6000111.6G351G351-L361 PolarHBondContact O-N 2.8Å
362P66.5Low60.5Low115 Ų115106 Ų10675%0.74760%0.599SS**PPolyproline II helixtrans-71148.2175.6-19.432.9000113.9
363E62.4Low58.5Low191 Ų191109.8 Ų109.889%0.89363%0.625SS**PPolyproline II helixtrans-79142.7173.2-60.5-172.8169.600112
364V52.5Low56.6Low131 Ų131112.4 Ų112.479%0.79465%0.652SS**  trans-126.2110.3-173.8-1780000112.7K366V364-K366 PolarHBondContact O-N 2.77Å; V364-K366 VanDerWaalsContact O-N 3.15Å
365P46.4Very low55.8Low126 Ų126116.3 Ų116.382%0.81867%0.671SS**  trans-78.391.3172.3-17.433.3000113.9
366K39.6Very low54Low207 Ų207117 Ų11790%0.967%0.674SS**  trans33.2110.2144.7-57.1175.3-176.7175.50119.1V364V364-K366 PolarHBondContact O-N 2.77Å; V364-K366 VanDerWaalsContact O-N 3.15Å
367G38.1Very low51.9Low74 Ų74127.7 Ų127.776%0.76371%0.713SS**  trans-171.787.4166.300000116.6
368S37Very low49.6Very low123 Ų123139 Ų13986%0.8676%0.756SS**  trans29.5111156.254.70000122.2
369Q38.1Very low47.2Very low188 Ų188146.3 Ų146.388%0.87978%0.782SS**  trans-71.3-175.3143.2-80.5-176.9-24.100111.5
370P58.1Low45Very low113 Ų113145 Ų14573%0.73479%0.789SS**  cis-113.1-146.90.817.39.7000112.2
371V33.8Very low42.8Very low120 Ų120144 Ų14473%0.72779%0.791SS**  cis-153.3121.918.5-172.90000106.7
372V39.4Very low40.7Very low118 Ų118143.1 Ų143.172%0.71579%0.794SS**  59.3101.182-177.60000116
373D33.5Very low39.3Very low164 Ų164145.8 Ų145.888%0.87780%0.797SS**  174.4173.2108.8-121.8-44.1000112.9
374G34Very low37.9Very low63 Ų63142.9 Ų142.965%0.64980%0.797SS**  trans-97.2-152.6177.500000114.9
375P56.4Low37Very low117 Ų117139.5 Ų139.576%0.7679%0.79SS**  cis-137.7-166.6-5.943.4-25000115.1
376D35.7Very low36.3Very low150 Ų150141 Ų14180%0.80279%0.791SS**  trans58.1128.6156.7-77.1-18.4000123.6
377R32.7Very low35.9Very low252 Ų252136.4 Ų136.495%0.95178%0.78SS**  trans-171.6155.3133.2-106.8164.5-166.2-153.92.2114.1
378R33.2Very low35.8Very low238 Ų238140.5 Ų140.590%0.89878%0.779SS**  trans-101.7147.2161.8-53.5178.1-173.2-177.41.4109.4
379Y28.3Very low35.6Very low224 Ų224142 Ų14288%0.87878%0.776SS**  trans-164.8173.9134.2-132.2-101.2000112.6
380S28.6Very low35.4Very low100 Ų100137.7 Ų137.770%0.69977%0.773SS**  trans-105.8-165.6-173.9-51.90000113
381S29.4Very low34.7Very low94 Ų94141.7 Ų141.766%0.65778%0.782SS**  trans69.5114.3163.833.60000116.1
382S31.6Very low34.7Very low97 Ų97144.2 Ų144.268%0.67879%0.791SS**  82.816592.483.90000111.6
383E37Very low34.7Very low172 Ų172145.8 Ų145.880%0.80480%0.795SS**  cis-161.61678.8-143.6153.7118.700109.7
384S32.3Very low35.3Very low129 Ų129145.6 Ų145.690%0.90279%0.794SS**  trans156.5133.3150.1-750000111
385G33.4Very low35.7Very low61 Ų61147.4 Ų147.463%0.62980%0.797SS**  cis163.2147.6-1100000113.2
386N33.2Very low35.1Very low158 Ų158145 Ų14585%0.84579%0.794SS**  trans71.3151.6162.3-52-8.1000116.7
387T30.2Very low35.6Very low109 Ų109147.1 Ų147.167%0.66980%0.796SS**  cis-154.8142.13.4-8.50000112.7
388E35.6Very low36.6Very low161 Ų161139.8 Ų139.875%0.75278%0.781SS**  trans54.2131.9138.9-81.8168.4-140.800126.2
389I33.4Very low37.6Very low154 Ų154138.5 Ų138.579%0.7978%0.777SS**  trans69.9109.5143.8-55.8159.1000120.1
390A32.8Very low39.1Very low98 Ų98133.1 Ų133.181%0.8177%0.767SS**  -173.9158.6123.500000111.3
391E43.3Very low40.3Very low197 Ų197132 Ų13292%0.92176%0.764SS**  trans-98.1140.7165.8-59.4172.613900108.8
392D35.3Very low41.7Very low172 Ų172132 Ų13292%0.9276%0.76SS**  trans-160164.1158.4-141.2-26.9000111.9
393D39.1Very low42.9Very low152 Ų152131.3 Ų131.381%0.81375%0.754SS**  trans-99.7173.2-157.4-112.1-41.6000116.7
394D45.9Very low44.2Very low160 Ų160126 Ų12686%0.85674%0.739SS**  trans-64.7134.3-179.3-173.722000113.8
395S43.3Very low45.9Very low100 Ų100121.7 Ų121.770%0.69972%0.715SS**  trans-116.964.7-165.149.50000114.8
396G43.4Very low47.9Very low68 Ų68122.8 Ų122.870%0.70171%0.71SS**PPolyproline II helixtrans-77118.3171.300000114.1
397F45.9Very low49.9Very low193 Ų193122.3 Ų122.385%0.84670%0.701SS**PPolyproline II helixtrans-73.8128.9177.7-88.6-101.2000113.3
398P53.7Low52.3Low99 Ų99122.5 Ų122.564%0.64370%0.697SS**PPolyproline II helixtrans-89.4117.8-173.333-34.4000114.4T400P398-T400 VanDerWaalsContact C-N 3.26Å; P398-T400 PolarHBondContact O-N 2.04Å
399W54.8Low54.5Low210 Ų210118.9 Ų118.980%0.79569%0.686SS**THydrogen-bonded Turntrans-76.6-4173.6-87.980.8000115.1A401W399-A401 PolarHBondContact O-N 3.48Å
400T58.3Low56.7Low111 Ų111115.9 Ų115.968%0.68167%0.671SS**Hα-helixtrans-70-26.8-170.249.60000114.5P398P398-T400 VanDerWaalsContact C-N 3.26Å; P398-T400 PolarHBondContact O-N 2.04Å
401A55.5Low59.3Low76 Ų76114.8 Ų114.863%0.62865%0.654SS**Hα-helixtrans-71.3-35.4-176.800000113.6W399W399-A401 PolarHBondContact O-N 3.48Å
402V57.8Low61.3Low95 Ų95109.7 Ų109.758%0.57663%0.632SS**Hα-helixtrans-73.3-44.7-174.4-177.20000111.2A404 G405 V406V402-A404 VanDerWaalsContact C-N 3.3Å; V402-A404 PolarHBondContact O-N 3.31Å; V402-G405 PolarHBondContact O-N 3.43Å; V402-V406 PolarHBondContact O-N 3.41Å
403C56Low63.6Low82 Ų82106.4 Ų106.455%0.55461%0.614SS**Hα-helixtrans-62.8-35.7-179.1-60.60000112.7G405 V406 F407C403-G405 PolarHBondContact O-N 3.44Å; C403-V406 PolarHBondContact O-N 2.89Å; C403-F407 WeakPolarHBondContact O-CB 3.05Å; C403-F407 PolarHBondContact O-N 3.33Å; C403-F407 VanDerWaalsContact O-N 3.08Å
404A65.6Low65.8Low60 Ų60104.2 Ų104.250%0.49660%0.601SS.*Hα-helixtrans-62.6-40.7177.900000112.5V402 L408V402-A404 VanDerWaalsContact C-N 3.3Å; V402-A404 PolarHBondContact O-N 3.31Å; A404-L408 PolarHBondContact O-N 2.88Å; A404-L408 VanDerWaalsContact O-N 3.15Å
405G67.3Low67.5Low39 Ų3999.4 Ų99.440%0.40258%0.58SS.*Hα-helixtrans-64.9-45.9177.500000112.9V402 C403 F407 L408 V409V402-G405 PolarHBondContact O-N 3.43Å; C403-G405 PolarHBondContact O-N 3.44Å; G405-F407 VanDerWaalsContact C-N 3.34Å; G405-F407 PolarHBondContact O-N 3.46Å; G405-L408 PolarHBondContact O-N 3.45Å; G405-V409 PolarHBondContact O-N 3.33Å
406V74.9Confident69.3Low85 Ų8597.8 Ų97.852%0.51557%0.568SS.*Hα-helixtrans-62.3-42178178.70000111.3V402 C403 L408 V409 L410V402-V406 PolarHBondContact O-N 3.41Å; C403-V406 PolarHBondContact O-N 2.89Å; V406-L408 VanDerWaalsContact C-N 3.35Å; V406-L408 PolarHBondContact O-N 3.24Å; V406-V409 PolarHBondContact O-N 2.04Å; V406-L410 HydrophobicContact CG1-CD1 4.15Å; V406-L410 WeakPolarHBondContact O-CG 3.24Å; V406-L410 PolarHBondContact O-N 2.86Å
407F76.8Confident71.2Confident148 Ų14897.6 Ų97.665%0.64956%0.556SS**Hα-helixtrans-64.3-39.1179-152.5-86.4000112.2C403 G405 L410 V411C403-F407 WeakPolarHBondContact O-CB 3.05Å; C403-F407 PolarHBondContact O-N 3.33Å; C403-F407 VanDerWaalsContact O-N 3.08Å; G405-F407 VanDerWaalsContact C-N 3.34Å; G405-F407 PolarHBondContact O-N 3.46Å; F407-L410 PolarHBondContact O-N 2.88Å; F407-V411 HydrophobicContact CD1-CG2 3.94Å; F407-V411 HydrophobicContact CE1-CG2 3.92Å; F407-V411 WeakPolarHBondContact O-CG2 3.05Å; F407-V411 PolarHBondContact O-N 2.82Å
408L79.4Confident73.2Confident112 Ų11292.8 Ų92.859%0.58654%0.542SS*.Hα-helixtrans-63.2-42.6176.5-123.6171.9000112.1A404 G405 V406 V411 I412A404-L408 PolarHBondContact O-N 2.88Å; A404-L408 VanDerWaalsContact O-N 3.15Å; G405-L408 PolarHBondContact O-N 3.45Å; V406-L408 VanDerWaalsContact C-N 3.35Å; V406-L408 PolarHBondContact O-N 3.24Å; L408-V411 PolarHBondContact O-N 3.45Å; L408-I412 HydrophobicContact CD2-CD1 4.11Å; L408-I412 HydrophobicContact CD2-CG1 4.48Å; L408-I412 VanDerWaalsContact O-CG1 3.32Å; L408-I412 WeakPolarHBondContact O-CG1 3.38Å; L408-I412 PolarHBondContact O-N 2.04Å
409V81.9Confident74.6Confident85 Ų8593.1 Ų93.152%0.51554%0.538SS..Hα-helixtrans-63.4-43.3176.21740000111.3G405 V406 I412 L413G405-V409 PolarHBondContact O-N 3.33Å; V406-V409 PolarHBondContact O-N 2.04Å; V409-I412 PolarHBondContact O-N 2.96Å; V409-L413 HydrophobicContact CG1-CD1 4.04Å; V409-L413 HydrophobicContact CG1-CG 4.47Å; V409-L413 WeakPolarHBondContact O-CG 3.24Å; V409-L413 PolarHBondContact O-N 3Å
410L80.1Confident76Confident91 Ų9187.3 Ų87.348%0.47653%0.526SS..Hα-helixtrans-63-42.4177-72170.8000112.3V406 F407 I412 L413 I414V406-L410 HydrophobicContact CG1-CD1 4.15Å; V406-L410 WeakPolarHBondContact O-CG 3.24Å; V406-L410 PolarHBondContact O-N 2.86Å; F407-L410 PolarHBondContact O-N 2.88Å; L410-I412 VanDerWaalsContact C-N 3.33Å; L410-I412 PolarHBondContact O-N 3.46Å; L410-L413 PolarHBondContact O-N 3.49Å; L410-I414 WeakPolarHBondContact O-CB 3.49Å; L410-I414 VanDerWaalsContact O-CG1 3.28Å; L410-I414 WeakPolarHBondContact O-CG1 3.4Å; L410-I414 PolarHBondContact O-N 2.88Å
411V86.3Confident77.3Confident75 Ų7586.4 Ų86.446%0.45552%0.519SS..Hα-helixtrans-62-40.2175.3170.60000111.5F407 L408 I414 S415F407-V411 HydrophobicContact CD1-CG2 3.94Å; F407-V411 HydrophobicContact CE1-CG2 3.92Å; F407-V411 WeakPolarHBondContact O-CG2 3.05Å; F407-V411 PolarHBondContact O-N 2.82Å; L408-V411 PolarHBondContact O-N 3.45Å; V411-I414 PolarHBondContact O-N 3.19Å; V411-S415 WeakPolarHBondContact O-CB 3.4Å; V411-S415 PolarHBondContact O-N 2.72Å; V411-S415 PolarHBondContact O-OG 2.73Å
412I86.3Confident78.6Confident90 Ų9089 Ų8946%0.46251%0.514SS..Hα-helixtrans-62.3-48.2175.1-69.4165.2000110.7L408 V409 L410 I414 S415 C416L408-I412 HydrophobicContact CD2-CD1 4.11Å; L408-I412 HydrophobicContact CD2-CG1 4.48Å; L408-I412 VanDerWaalsContact O-CG1 3.32Å; L408-I412 WeakPolarHBondContact O-CG1 3.38Å; L408-I412 PolarHBondContact O-N 2.04Å; V409-I412 PolarHBondContact O-N 2.96Å; L410-I412 VanDerWaalsContact C-N 3.33Å; L410-I412 PolarHBondContact O-N 3.46Å; I412-I414 PolarHBondContact O-N 2.96Å; I412-S415 PolarHBondContact O-N 3.02Å; I412-S415 PolarHBondContact O-OG 2.78Å; I412-C416 PolarHBondContact O-N 3.4Å; I412-C416 PolarHBondContact O-SG 3.1Å
413L82.6Confident79.6Confident104 Ų10488 Ų8855%0.54551%0.508SS..Hα-helixtrans-62.5-38.7178.8-68.9171.6000113.2V409 L410 S417V409-L413 HydrophobicContact CG1-CD1 4.04Å; V409-L413 HydrophobicContact CG1-CG 4.47Å; V409-L413 WeakPolarHBondContact O-CG 3.24Å; V409-L413 PolarHBondContact O-N 3Å; L410-L413 PolarHBondContact O-N 3.49Å; L413-S417 PolarHBondContact O-N 3.4Å; L413-S417 PolarHBondContact O-OG 2.97Å
414I86.2Confident80.7Confident105 Ų10592.6 Ų92.654%0.53851%0.514SS..Hα-helixtrans-67-43.5174.7-67.8165.2000110.4L410 V411 I412 C416 S417 V418L410-I414 WeakPolarHBondContact O-CB 3.49Å; L410-I414 VanDerWaalsContact O-CG1 3.28Å; L410-I414 WeakPolarHBondContact O-CG1 3.4Å; L410-I414 PolarHBondContact O-N 2.88Å; V411-I414 PolarHBondContact O-N 3.19Å; I412-I414 PolarHBondContact O-N 2.96Å; I414-C416 PolarHBondContact O-N 2.7Å; I414-S417 WeakPolarHBondContact CA-OG 3.32Å; I414-S417 PolarHBondContact O-N 2.83Å; I414-S417 PolarHBondContact O-OG 2.95Å; I414-V418 WeakPolarHBondContact O-CG2 3.44Å; I414-V418 PolarHBondContact O-N 3.38Å
415S80.8Confident81Confident59 Ų5993.3 Ų93.341%0.41351%0.512SS..Hα-helixtrans-64.5-38177.973.30000113V411 I412 L419V411-S415 WeakPolarHBondContact O-CB 3.4Å; V411-S415 PolarHBondContact O-N 2.72Å; V411-S415 PolarHBondContact O-OG 2.73Å; I412-S415 PolarHBondContact O-N 3.02Å; I412-S415 PolarHBondContact O-OG 2.78Å; S415-L419 WeakPolarHBondContact O-CB 3.36Å; S415-L419 PolarHBondContact O-N 2.76Å
416C81.4Confident81.2Confident67 Ų6797 Ų9745%0.45352%0.517SS..Hα-helixtrans-65.7-42.8174.6-760000112.5I412 I414 L419 V420I412-C416 PolarHBondContact O-N 3.4Å; I412-C416 PolarHBondContact O-SG 3.1Å; I414-C416 PolarHBondContact O-N 2.7Å; C416-L419 WeakPolarHBondContact O-CB 3.5Å; C416-L419 PolarHBondContact O-N 2.85Å; C416-V420 WeakPolarHBondContact O-CG2 3.37Å; C416-V420 PolarHBondContact O-N 3.13Å
417S84.4Confident80.5Confident64 Ų6497.8 Ų97.845%0.44852%0.518SS..Hα-helixtrans-69.1-38.2178.947.90000112.4L413 I414 L419 V420 V421L413-S417 PolarHBondContact O-N 3.4Å; L413-S417 PolarHBondContact O-OG 2.97Å; I414-S417 WeakPolarHBondContact CA-OG 3.32Å; I414-S417 PolarHBondContact O-N 2.83Å; I414-S417 PolarHBondContact O-OG 2.95Å; S417-L419 VanDerWaalsContact C-N 3.33Å; S417-L419 PolarHBondContact O-N 2.81Å; S417-V420 PolarHBondContact O-N 2.91Å; S417-V421 WeakPolarHBondContact O-CG2 3.02Å; S417-V421 PolarHBondContact O-N 3.44Å
418V86.4Confident79.6Confident92 Ų9297.2 Ų97.256%0.55852%0.517SS*.Hα-helixtrans-60.8-40.1169.6171.90000111.7I414 V421 Y422I414-V418 WeakPolarHBondContact O-CG2 3.44Å; I414-V418 PolarHBondContact O-N 3.38Å; V418-V421 PolarHBondContact O-N 2.86Å; V418-Y422 WeakPolarHBondContact O-CB 3.42Å; V418-Y422 PolarHBondContact O-N 3.22Å
419L84.8Confident78.5Confident105 Ų10595.5 Ų95.555%0.5551%0.511SS..Hα-helixtrans-62-42.2174.4-101.8165.8000112.7S415 C416 S417 Y422 V423S415-L419 WeakPolarHBondContact O-CB 3.36Å; S415-L419 PolarHBondContact O-N 2.76Å; C416-L419 WeakPolarHBondContact O-CB 3.5Å; C416-L419 PolarHBondContact O-N 2.85Å; S417-L419 VanDerWaalsContact C-N 3.33Å; S417-L419 PolarHBondContact O-N 2.81Å; L419-Y422 PolarHBondContact O-N 3.01Å; L419-V423 WeakPolarHBondContact O-CG2 3.05Å; L419-V423 PolarHBondContact O-N 3.32Å
420V84.1Confident77Confident89 Ų89101.5 Ų101.554%0.53952%0.524SS..Hα-helixtrans-63.3-43.5176.2171.50000111.2C416 S417 V423 R424C416-V420 WeakPolarHBondContact O-CG2 3.37Å; C416-V420 PolarHBondContact O-N 3.13Å; S417-V420 PolarHBondContact O-N 2.91Å; V420-V423 PolarHBondContact O-N 3.3Å; V420-R424 VanDerWaalsContact O-CG 3.28Å; V420-R424 WeakPolarHBondContact O-CG 3.3Å; V420-R424 PolarHBondContact O-N 2.81Å
421V84.9Confident75.4Confident91 Ų91104.7 Ų104.755%0.55254%0.537SS*.Hα-helixtrans-63.6-44.9175.6174.60000111S417 V418 V423 R424 V425S417-V421 WeakPolarHBondContact O-CG2 3.02Å; S417-V421 PolarHBondContact O-N 3.44Å; V418-V421 PolarHBondContact O-N 2.86Å; V421-V423 VanDerWaalsContact C-N 3.34Å; V421-V423 PolarHBondContact O-N 2.85Å; V421-R424 PolarHBondContact O-N 3.05Å; V421-V425 HydrophobicContact CG1-CG2 4.39Å; V421-V425 WeakPolarHBondContact O-CG2 3.41Å; V421-V425 PolarHBondContact O-N 2.78Å
422Y82.8Confident73.4Confident131 Ų131105 Ų10551%0.51454%0.542SS..Hα-helixtrans-59.1-42.8176.1179-103.6000112.1V418 L419 K426V418-Y422 WeakPolarHBondContact O-CB 3.42Å; V418-Y422 PolarHBondContact O-N 3.22Å; L419-Y422 PolarHBondContact O-N 3.01Å; Y422-K426 HydrophobicContact CE1-CD 3.84Å; Y422-K426 WeakPolarHBondContact O-CB 3.45Å; Y422-K426 PolarHBondContact O-N 2.86Å; Y422-K426 PolarHBondContact OH-NZ 3.38Å
423V78.5Confident71.3Confident75 Ų75108.9 Ų108.946%0.45556%0.558SS.*Hα-helixtrans-65.9-41.1176.2169.80000111.8L419 V420 V421 K426 L427L419-V423 WeakPolarHBondContact O-CG2 3.05Å; L419-V423 PolarHBondContact O-N 3.32Å; V420-V423 PolarHBondContact O-N 3.3Å; V421-V423 VanDerWaalsContact C-N 3.34Å; V421-V423 PolarHBondContact O-N 2.85Å; V423-K426 PolarHBondContact O-N 2.93Å; V423-L427 HydrophobicContact CG1-CD1 3.99Å; V423-L427 WeakPolarHBondContact O-CB 3.26Å; V423-L427 WeakPolarHBondContact O-CG 3.12Å; V423-L427 PolarHBondContact O-N 3.1Å
424R78.7Confident69.5Low177 Ų177112.7 Ų112.767%0.66857%0.573SS**Hα-helixtrans-60-50.3175-72.2-82.3-176.1156.70.7111.8V420 V421 K426 L427 Q428V420-R424 VanDerWaalsContact O-CG 3.28Å; V420-R424 WeakPolarHBondContact O-CG 3.3Å; V420-R424 PolarHBondContact O-N 2.81Å; V421-R424 PolarHBondContact O-N 3.05Å; R424-K426 VanDerWaalsContact C-N 3.33Å; R424-K426 PolarHBondContact O-N 2.03Å; R424-L427 PolarHBondContact O-N 3.38Å; R424-Q428 PolarHBondContact O-N 3.37Å
425V73.4Confident67.2Low75 Ų75112.1 Ų112.146%0.45558%0.578SS.*Hα-helixtrans-63.8-38.1178.1173.70000111.4V421 L427 Q428 T429V421-V425 HydrophobicContact CG1-CG2 4.39Å; V421-V425 WeakPolarHBondContact O-CG2 3.41Å; V421-V425 PolarHBondContact O-N 2.78Å; V425-L427 VanDerWaalsContact C-N 3.33Å; V425-L427 PolarHBondContact O-N 2.72Å; V425-Q428 PolarHBondContact O-N 2.89Å; V425-T429 PolarHBondContact O-N 3.31Å; V425-T429 PolarHBondContact O-OG1 2.04Å
426K69.9Low64.9Low116 Ų116117 Ų11750%0.50460%0.599SS.*Hα-helixtrans-73.5-21.8178.1-159170-168.1172.70113.7Y422 V423 R424 T429 R430Y422-K426 HydrophobicContact CE1-CD 3.84Å; Y422-K426 WeakPolarHBondContact O-CB 3.45Å; Y422-K426 PolarHBondContact O-N 2.86Å; Y422-K426 PolarHBondContact OH-NZ 3.38Å; V423-K426 PolarHBondContact O-N 2.93Å; R424-K426 VanDerWaalsContact C-N 3.33Å; R424-K426 PolarHBondContact O-N 2.03Å; K426-T429 WeakPolarHBondContact CA-OG1 3.26Å; K426-T429 PolarHBondContact O-OG1 2.87Å; K426-R430 PolarHBondContact O-N 3.12Å
427L60.4Low62.6Low103 Ų103119.3 Ų119.354%0.53962%0.616SS.*Hα-helixtrans-76.6-45.6168.4-80.4163.3000111.4V423 R424 V425 R430 H431V423-L427 HydrophobicContact CG1-CD1 3.99Å; V423-L427 WeakPolarHBondContact O-CB 3.26Å; V423-L427 WeakPolarHBondContact O-CG 3.12Å; V423-L427 PolarHBondContact O-N 3.1Å; R424-L427 PolarHBondContact O-N 3.38Å; V425-L427 VanDerWaalsContact C-N 3.33Å; V425-L427 PolarHBondContact O-N 2.72Å; L427-R430 WeakPolarHBondContact O-CB 3.18Å; L427-R430 PolarHBondContact O-N 3.2Å; L427-R430 VanDerWaalsContact O-N 3.09Å; L427-H431 PolarHBondContact O-N 3.5Å
428Q57.3Low60.1Low135 Ų135123.1 Ų123.163%0.63164%0.637SS**Hα-helixtrans-61-46.6177.5-73174.5-51.400112R424 V425 R430 H431 S432R424-Q428 PolarHBondContact O-N 3.37Å; V425-Q428 PolarHBondContact O-N 2.89Å; Q428-R430 PolarHBondContact O-N 2.86Å; Q428-H431 PolarHBondContact O-N 3.2Å; Q428-H431 VanDerWaalsContact O-N 3.08Å; Q428-S432 PolarHBondContact O-N 3.03Å
429T57.3Low57.5Low76 Ų76127.3 Ų127.347%0.46665%0.65SS.*Hα-helixtrans-65.4-19.1175.1470000113.8V425 K426V425-T429 PolarHBondContact O-N 3.31Å; V425-T429 PolarHBondContact O-OG1 2.04Å; K426-T429 WeakPolarHBondContact CA-OG1 3.26Å; K426-T429 PolarHBondContact O-OG1 2.87Å
430R49.4Very low54.9Low211 Ų211126.2 Ų126.280%0.79665%0.651SS**Hα-helixtrans-80.1-28.5171.6-133179.9-174.3-169.9-0.1113.3K426 L427 Q428K426-R430 PolarHBondContact O-N 3.12Å; L427-R430 WeakPolarHBondContact O-CB 3.18Å; L427-R430 PolarHBondContact O-N 3.2Å; L427-R430 VanDerWaalsContact O-N 3.09Å; Q428-R430 PolarHBondContact O-N 2.86Å
431H48.1Very low52.3Low158 Ų158129.3 Ų129.373%0.73166%0.664SS**Hα-helixtrans-75.7-33.7169.8-97.7-79.3000112.3L427 Q428 H433 H434L427-H431 PolarHBondContact O-N 3.5Å; Q428-H431 PolarHBondContact O-N 3.2Å; Q428-H431 VanDerWaalsContact O-N 3.08Å; H431-H433 PolarHBondContact O-N 2.81Å; H431-H434 PolarHBondContact O-N 3.48Å
432S43.3Very low49.8Very low81 Ų81130.7 Ų130.757%0.56668%0.678SS**THydrogen-bonded Turntrans-66.7-0.8-179.3-164.60000115.5Q428Q428-S432 PolarHBondContact O-N 3.03Å
433H43.4Very low47.4Very low173 Ų173133.1 Ų133.180%0.80169%0.694SS**THydrogen-bonded Turntrans-109.517.3-179.8-93.8-60.6000114H431H431-H433 PolarHBondContact O-N 2.81Å
434H43.5Very low45.2Very low183 Ų183139 Ų13985%0.84772%0.717SS**SBendtrans-136.938.1175.8-148.758.7000114.3H431H431-H434 PolarHBondContact O-N 3.48Å
435S38.7Very low43Very low93 Ų93135.1 Ų135.165%0.6571%0.713SS**SBendtrans-152.352.1176.762.70000112.4
436D33.2Very low41Very low162 Ų162139.2 Ų139.287%0.86673%0.729SS**  trans-150.282.5178-112.7-34.4000112.2
437S32.9Very low39.2Very low115 Ų115141.6 Ų141.680%0.80475%0.747SS**  trans-167.998.7156.562.50000112.5
438V31.5Very low38Very low145 Ų145143.6 Ų143.688%0.87976%0.759SS**  trans162.9141130.5158.40000109.7
439H32.2Very low36.8Very low180 Ų180145.7 Ų145.783%0.83377%0.773SS**  trans-38.1170.4177.2-74.8-12.3000118.9
440S29.1Very low35.6Very low81 Ų81147.8 Ų147.857%0.56679%0.786SS**  cis168.3166.6-20.5-171.20000105.7
441D30.4Very low34.8Very low154 Ų154143.8 Ų143.882%0.82479%0.785SS**  trans70.3141169-46.3-10.7000114.1
442S32.8Very low34.1Very low121 Ų121142.4 Ų142.485%0.84678%0.783SS**  cis-134.2147.10.555.60000111.4
443Q32.3Very low33.5Very low181 Ų181145.3 Ų145.385%0.84679%0.792SS**  trans-109.6121.5178.9179.6-175.224.100109.6
444E31.9Very low32.8Very low199 Ų199141.5 Ų141.593%0.9378%0.784SS**  trans-148.5160.6160.8-130.4170.2-13800111.2
445T32.6Very low32.2Very low95 Ų95139.5 Ų139.558%0.58378%0.779SS**  trans-123.6146.7-14656.20000115.7
446M31.2Very low31.7Very low161 Ų161145.2 Ų145.279%0.79379%0.786SS**  trans49.4129.9146.6-67.9-176.3-7400119.5
447N32.6Very low31.6Very low167 Ų167141.2 Ų141.289%0.89377%0.771SS**  -162.1146.9108.2-99.7-45.3000113.1
448N34Very low31.6Very low145 Ų145142.1 Ų142.178%0.77577%0.767SS**  trans-81.5148.5164.1-82-61.7000109.8
449L32.8Very low31.5Very low178 Ų178145.3 Ų145.393%0.93277%0.769SS**  trans-155.592.8148.1-145.674.6000113.9
450T32.3Very low31.3Very low120 Ų120145.2 Ų145.274%0.73677%0.769SS**  trans-81.9144.7153.521.50000109.7
451T31.4Very low31.3Very low127 Ų127149.2 Ų149.278%0.77978%0.783SS**  trans177.9102.8142.4-750000112.4
452N33.5Very low31.1Very low129 Ų129145.7 Ų145.769%0.6978%0.783SS**  41.4144.2127.3-52.5-12.8000124.7
453N32.3Very low30.8Very low143 Ų143143.8 Ų143.877%0.76578%0.782SS**  trans78149.3140-68.5-2.6000120.1
454C27.1Very low30.6Very low93 Ų93143.9 Ų143.963%0.62879%0.785SS**  cis-163.6151.1-5.5-117.80000115
455L31.1Very low30.3Very low140 Ų140143.2 Ų143.273%0.73378%0.784SS**  trans55.2128.1138.1-72.7165.3000125.2
456R29.5Very low30.1Very low213 Ų213144.9 Ų144.980%0.80479%0.794SS**  trans67.3158.8137.8-88.4-173.8153.8120.8-1.1120.5
457S30.3Very low30Very low78 Ų78142.7 Ų142.755%0.54579%0.79SS.*  cis-153.5145.64.3-118.50000114.1
458D33.2Very low29.8Very low135 Ų135140 Ų14072%0.72278%0.784SS**  trans35.6130136.8-36.7-40.2000123.6
459K28.7Very low29.7Very low211 Ų211140.4 Ų140.492%0.91779%0.785SS**  -162.1151.8117-146.3164.3-174.1173.20114.3
460E29.2Very low29.6Very low178 Ų178140.8 Ų140.883%0.83278%0.779SS**  trans-98.3161.4-177.2-49.4170.8104.600113.8
461L28.1Very low29.4Very low166 Ų166141.8 Ų141.887%0.86978%0.78SS**  170.9122.3100.1-175.663.9000114.5
462G26.8Very low29.4Very low79 Ų79141.6 Ų141.681%0.81478%0.779SS**  trans71.7119.8138.500000121.8
463G25.3Very low29.1Very low82 Ų82143 Ų14385%0.84579%0.787SS**  trans177.5130.2162.800000113.3
464M27.8Very low29Very low182 Ų182145.8 Ų145.890%0.89779%0.792SS**  trans-89.3142.4177.5-63.9176.3174.100111.7
465M27.5Very low29Very low186 Ų186149 Ų14992%0.91680%0.795SS**  179.3175.5113.6-95.4-176.2-164.700112.7
466T27Very low28.9Very low130 Ų130146.3 Ų146.380%0.79879%0.792SS**  trans-84.5174.8-179.256.60000111.1
467T29.9Very low28.8Very low114 Ų114142 Ų14270%0.69979%0.785SS**  cis-141.4169.516.347.30000111.1
468S29Very low28.7Very low110 Ų110148.9 Ų148.977%0.76980%0.801SS**  trans-98.3131.7162-178.50000109.8
469I31.1Very low28.5Very low155 Ų155151 Ų15180%0.79581%0.806SS**  trans-106.2113173.5-63.1175.4000108.4
470K31.4Very low28.6Very low186 Ų186146.2 Ų146.281%0.80980%0.799SS**  trans-92.2138.8164.1-76.5-174.2174-177.20109.3
471N26.5Very low28.7Very low141 Ų141144.9 Ų144.975%0.75480%0.798SS**  trans-89.1122.9177.8-173.52.6000110.3
472T32Very low29Very low123 Ų123144.5 Ų144.576%0.75580%0.796SS**  trans-145101.717453.70000111
473N27.8Very low29.3Very low159 Ų159145.8 Ų145.885%0.8580%0.799SS**  trans-74.5124.5166.7-79.5-34.5000109.9
474K29Very low29.4Very low200 Ų200145.6 Ų145.687%0.8780%0.797SS**  trans-140.6135.9164.7-168.4168.6-179.21770111.6
475K27.8Very low29.7Very low162 Ų162142.7 Ų142.770%0.70480%0.795SS**  trans-48.6141.7176.7-171.6-172.5-173.8-139.30112.6D477K475-D477 WeakPolarHBondContact CE-OD2 3.05Å; K475-D477 IonicContact NZ-OD1 3.75Å; K475-D477 PolarHBondContact NZ-OD1 2.81Å; K475-D477 IonicContact NZ-OD2 3.67Å; K475-D477 PolarHBondContact NZ-OD2 2.94Å
476A29.7Very low29.9Very low82 Ų82141.4 Ų141.468%0.67879%0.79SS**  trans-119.7124.317000000110.4
477D27.3Very low30Very low122 Ų122139.1 Ų139.165%0.65279%0.792SS**  trans-116.9138.8163.9-62.1-70.6000106.4K475K475-D477 WeakPolarHBondContact CE-OD2 3.05Å; K475-D477 IonicContact NZ-OD1 3.75Å; K475-D477 PolarHBondContact NZ-OD1 2.81Å; K475-D477 IonicContact NZ-OD2 3.67Å; K475-D477 PolarHBondContact NZ-OD2 2.94Å
478Y27.9Very low30Very low223 Ų223137.6 Ų137.688%0.87580%0.799SS**  trans-115129-175.3-111.2-84.3000112
479H29.6Very low30.2Very low180 Ų180140.9 Ų140.983%0.83381%0.807SS**  trans-89159.3168-101-105.7000111.5
480S29Very low30.2Very low110 Ų110139.4 Ų139.477%0.76981%0.81SS**  trans-129.8129.3-179.760.50000111.6
481D32.2Very low30.1Very low150 Ų150133.8 Ų133.880%0.80281%0.806SS**  trans-117.7125.2-176.8-84.1-52.5000114.8
482L33.5Very low30.5Very low158 Ų158134.8 Ų134.883%0.82781%0.809SS**  trans60.492133.8-127.969.3000122.8
483A33.8Very low30.4Very low106 Ų106133.8 Ų133.888%0.87681%0.807SS**  62.1139.5119.900000124.2
484G28.1Very low30.6Very low79 Ų79131.6 Ų131.681%0.81480%0.804SS**  trans-171.3150.7163.300000110
485S33.1Very low30.8Very low120 Ų120129.8 Ų129.884%0.83980%0.804SS**  trans-153.8174.4-165.9-166.20000115.9
486I32.3Very low31Very low160 Ų160129.5 Ų129.582%0.82181%0.809SS**  trans88.495.9166.5-48.1176.6000118.8
487G29.6Very low31Very low82 Ų82129.4 Ų129.485%0.84582%0.817SS**  62.8127.4110.500000123.7
488G30.4Very low31.6Very low82 Ų82129.8 Ų129.885%0.84583%0.829SS**  trans-166.6159.3166.900000113.3
489L31.3Very low31.9Very low178 Ų178126.3 Ų126.393%0.93282%0.821SS**  trans-117.7170.6-164.3-90.5145.2000116.1
490S32.1Very low32.3Very low124 Ų124124.7 Ų124.787%0.86781%0.811SS**  trans82.9144.5179.974.10000115.8
491G30.2Very low32.5Very low69 Ų69127.3 Ų127.371%0.71182%0.817SS**  cis116.4127.614.200000109.4
492I33.5Very low32.5Very low161 Ų161123.8 Ų123.883%0.82682%0.816SS**  cis-153.3158.314-26.1174.7000110
493S31Very low32.1Very low102 Ų102126.3 Ų126.371%0.71382%0.821SS**  trans73.7120.2153.8-600000122.4
494S30.8Very low32.1Very low113 Ų113130.1 Ų130.179%0.7982%0.817SS**  trans69.6101.2142.1-56.40000121.4
495L33.6Very low32.2Very low163 Ų163132.4 Ų132.485%0.85382%0.818SS**  -165.8163127.8-107.5165.6000112.3
496N32.8Very low32.1Very low155 Ų155137.7 Ų137.783%0.82982%0.82SS**  trans-34.3137.5-170.9-61.2-16.2000118.4
497G29.7Very low31.9Very low81 Ų81141.1 Ų141.184%0.83582%0.824SS**  trans-107.6127.8161.500000112.4
498S38.8Very low32Very low130 Ų130142.4 Ų142.491%0.90982%0.817SS**  trans-156.2137.2161.1-162.20000108
499E35.5Very low31.9Very low149 Ų149143.8 Ų143.870%0.69681%0.814SS**  trans-118152.7-164.9-85.6-158.311500114.5
500K36.7Very low31.8Very low147 Ų147141.4 Ų141.464%0.63981%0.807SS**  trans7491.7148.2-72.4155.6-175.1152.30119.5
501N33.9Very low31.6Very low164 Ų164143.2 Ų143.288%0.87780%0.801SS**  61.7137.3110.6-57.9-1.1000121.7
502G31.2Very low31.5Very low77 Ų77150.4 Ų150.479%0.79481%0.809SS**  trans125.792.714700000115.3
503F26.3Very low31.3Very low211 Ų211149.1 Ų149.193%0.92580%0.804SS**  trans-123.3152.9175.5-124.1-97.2000112.9
504K32.2Very low31.2Very low185 Ų185151.8 Ų151.880%0.80481%0.809SS**  trans-74.4150.5-170.2-57.2174.1177.91800114
505P31.3Very low31.1Very low128 Ų128152 Ų15283%0.83181%0.805SS**  trans-86.2154142.934.2-29.3000111.7
506R30.6Very low30.9Very low230 Ų230152.2 Ų152.287%0.86880%0.802SS**  trans-120.3146165.4-84.4176163.7164.5-7107.8
507Y28.1Very low30.7Very low232 Ų232152.4 Ų152.491%0.9180%0.797SS**  trans-170.3174132.9-97.3-50.5000109.5
508P32.4Very low30.6Very low109 Ų109156.9 Ų156.971%0.70880%0.801SS**  trans-97.5160.8-134.438.8-36.2000115.5
509S28.8Very low29.9Very low111 Ų111161.4 Ų161.478%0.77680%0.798SS**  trans-74140.816448.60000111.7
510V29Very low29.7Very low128 Ų128162.7 Ų162.778%0.77680%0.804SS**  trans-104.1125164.3177.60000107.7
511E27Very low29.3Very low162 Ų162163 Ų16376%0.75781%0.813SS**  trans-79144175.4-63.7178.8132.100111
512Y28.3Very low29Very low220 Ų220163 Ų16386%0.86381%0.813SS**  trans-120.798.9162.142-91.3000109.1
513N29.4Very low28.8Very low135 Ų135167.9 Ų167.972%0.72282%0.82SS**  trans-85.5112.7167-78.4-65.3000108.4
514L29.5Very low28.9Very low157 Ų157163.1 Ų163.182%0.82281%0.813SS**  trans-129.8100.8165.2-146.979.7000109.5
515V27.8Very low29Very low117 Ų117159.9 Ų159.971%0.70981%0.811SS**  trans-91.9124.3171.2175.10000107.8E517V515-E517 HydrophobicContact CG1-CG 4.35Å
516H30.4Very low28.5Very low169 Ų169160.1 Ų160.178%0.78281%0.814SS**  trans-130.5113.8155.7-96-63.7000109.7L518H516-L518 PolarHBondContact O-N 3.09Å
517E28.7Very low28.4Very low158 Ų158155.7 Ų155.774%0.73881%0.813SS**  trans-69.7121.8171.5-57.9178.2133.700109.1V515 R519V515-E517 HydrophobicContact CG1-CG 4.35Å; E517-R519 PolarHBondContact O-N 3.2Å
518L26.4Very low28.5Very low175 Ų175153.5 Ų153.592%0.91681%0.811SS**  trans-83.8106.8166.3-74170.8000108.7H516H516-L518 PolarHBondContact O-N 3.09Å
519R25.3Very low28.4Very low225 Ų225157.3 Ų157.385%0.84982%0.819SS**  trans-77.8128.2163.2-83.2-169.6168.2115.57.4109.6E517E517-R519 PolarHBondContact O-N 3.2Å
520Q29.8Very low28.3Very low177 Ų177159.3 Ų159.383%0.82782%0.821SS**  trans-72.4139.2154.1-63.1171.8-87.600108.2
521D28.4Very low28.1Very low154 Ų154157.8 Ų157.882%0.82482%0.815SS**  trans172.9102.9134.3-87.7-21.2000108.7
522D29Very low28Very low162 Ų162158.8 Ų158.887%0.86682%0.817SS**  trans166.195.7141.6-96.7-24.3000111.1
523L26.4Very low28.1Very low180 Ų180156.7 Ų156.794%0.94282%0.815SS**  trans-176.7130.9141.7-102.3161.1000108.7
524S27.1Very low28.5Very low111 Ų111155.6 Ų155.678%0.77682%0.815SS**  trans-125.1160.8-178.864.20000110.8
525P35.7Very low28.4Very low118 Ų118155 Ų15577%0.76681%0.808SS**  trans-98.4163.5-137.936.6-38.5000115.8
526C21.4Very low28.4Very low133 Ų133155.5 Ų155.590%0.89981%0.814SS**  trans-124.1154.1158.5-75.80000109.8
527T28.2Very low28.2Very low136 Ų136155.8 Ų155.883%0.83481%0.813SS**  trans-103.5161.7-158.950.50000114.8
528E29.2Very low27.9Very low186 Ų186154.3 Ų154.387%0.86982%0.818SS**  trans-62134157.7-59.3179.3123.600110.2
529E30.1Very low27.8Very low189 Ų189155.3 Ų155.388%0.88382%0.818SS**  -171.8170.2107.3-109.7-166.4170.700112.9
530D27.9Very low28.5Very low154 Ų154149.8 Ų149.882%0.82481%0.812SS**  trans74.8149.9171.9-128-25.5000119.3
531C23.5Very low28.3Very low95 Ų95149.1 Ų149.164%0.64281%0.813SS**  trans-156143.5-148.1172.40000114.5
532K25.9Very low28.2Very low183 Ų183149 Ų14980%0.79681%0.812SS**  trans-175111146.3-95.9135.7-157150.50114.5
533Q30.6Very low28.3Very low176 Ų176148.6 Ų148.682%0.82281%0.805SS**  37.9156127.6-66.7-171.7-20.100123
534P36.8Very low29.2Very low112 Ų112145.4 Ų145.473%0.72780%0.795SS**  cis-140.6172.8-34.739.5-22.5000115.1
535E28Very low29.2Very low145 Ų145144.7 Ų144.768%0.67879%0.79SS**  trans-74.9158.5166-59.9-173.7142.800113.1K537E535-K537 WeakPolarHBondContact OE2-CE 3.28Å; E535-K537 IonicContact OE2-NZ 3.88Å; E535-K537 PolarHBondContact OE2-NZ 3.11Å
536P28.1Very low29.1Very low127 Ų127150.4 Ų150.483%0.82580%0.796SS**  trans-104.9127150.834.4-25.1000112.2
537K25.3Very low29.4Very low175 Ų175147.2 Ų147.276%0.76179%0.786SS**  trans-114.8151.4164.4-80175.7177.61440110.3E535E535-K537 WeakPolarHBondContact OE2-CE 3.28Å; E535-K537 IonicContact OE2-NZ 3.88Å; E535-K537 PolarHBondContact OE2-NZ 3.11Å
538C22.3Very low29.6Very low127 Ų127149.8 Ų149.886%0.85879%0.789SS**  trans-104137.6179.5-55.60000111
539E25.3Very low29.6Very low196 Ų196144.3 Ų144.392%0.91678%0.782SS**  trans-148.6165.6163.3-89.5-151.2128.600111.2
540P40Very low29.5Very low109 Ų109143.6 Ų143.671%0.70878%0.777SS**  trans-118.9175.8-149.743-34.2000116.9
541L25.2Very low29.6Very low163 Ų163146 Ų14685%0.85377%0.774SS**  trans-155.2152.4166.8-72.3179.4000108.4
542D27.4Very low29.8Very low151 Ų151149.6 Ų149.681%0.80778%0.779SS**  cis-162.6164.2-28.6-147.8-21.4000108.4
543E29.8Very low29.9Very low154 Ų154151.3 Ų151.372%0.7278%0.78SS**  trans-97.3166.5178.5-147-154.6-105.400112.2S545E543-S545 PolarHBondContact OE2-N 2.04Å
544P45.5Very low29.8Very low114 Ų114149.3 Ų149.374%0.7477%0.774SS**  -156.1158.890.339.8-21000117.5
545S27.1Very low29.3Very low95 Ų95150.6 Ų150.666%0.66478%0.775SS**  168.6112.698.669.40000117.6E543E543-S545 PolarHBondContact OE2-N 2.04Å
546R33Very low29.4Very low238 Ų238148.1 Ų148.190%0.89877%0.774SS**  trans32.8141.3141.7-74.6178.9163.1150.1-3.5122.4
547G27.5Very low29.4Very low67 Ų67148.7 Ų148.769%0.69177%0.77SS**  cis158.5175.4-5.100000115.9
548E33.3Very low29.6Very low190 Ų190144.6 Ų144.689%0.88877%0.769SS**  trans65.9136.9166.1-56.2-175.6-176.700119.2
549G28.3Very low30Very low70 Ų70143.6 Ų143.672%0.72276%0.763SS**  cis174.8177.9-7.900000116.3
550F27.9Very low30.3Very low175 Ų175140.8 Ų140.877%0.76875%0.75SS**  trans68.7106.9156.3-81-100.6000124.9
551R30.7Very low29.9Very low203 Ų203143.7 Ų143.777%0.76675%0.752SS**  trans68.4112.5130.2-71-172.4-176.8170.6-0.4124.6
552K28.6Very low30.1Very low171 Ų171145.3 Ų145.374%0.74375%0.752SS**  53.5123.7120.1-69.2-173.6175-177.30122.9
553R26.4Very low30.2Very low219 Ų219142.5 Ų142.583%0.82675%0.749SS**  trans64.9152.2133.1-69-173.6-176.9-171-0.2117.7
554L28.5Very low29.9Very low134 Ų134141.3 Ų141.370%0.70276%0.758SS**  cis-158.3178.18.3-123.1163000110.4
555N26.8Very low29.2Very low139 Ų139140.4 Ų140.474%0.74376%0.76SS**  trans-22.1158.8160.9-66.818.5000118.8
556S29.8Very low29.2Very low93 Ų93144.7 Ų144.765%0.6577%0.77SS**  cis-162.5-148.2-5.742.70000108.3
557D28.4Very low29Very low139 Ų139138 Ų13874%0.74376%0.76SS**  cis-168170.77.5-138.9-55.9000112.6
558A29.2Very low29.6Very low89 Ų89141 Ų14174%0.73677%0.767SS**  trans53.2160.3154.800000122.4
559S31Very low29.3Very low106 Ų106135.2 Ų135.274%0.74176%0.758SS**  cis-174.8177-31.4-167.80000109.8
560E31.4Very low29Very low138 Ų138137.9 Ų137.965%0.64576%0.764SS**  trans76117.4162.5-52.3-133.7111.300118
561K32.6Very low28.9Very low169 Ų169134.3 Ų134.374%0.73576%0.761SS**  75.6146.378.2-69.5174.4-163.31620114.1
562K29.3Very low28.6Very low197 Ų197133.8 Ų133.886%0.85777%0.767SS**  cis-154.1172.6-1.5-133.3-176.6177.5-171.90112.2
563A28.2Very low28.5Very low92 Ų92130.1 Ų130.176%0.7677%0.769SS**  trans-71.9167.7-175.500000117.7
564S24.9Very low28.5Very low129 Ų129128.5 Ų128.590%0.90277%0.768SS**  trans-135.7163.7150.4-74.80000109.3
565A30.3Very low28.4Very low95 Ų95128.9 Ų128.979%0.78577%0.771SS**  trans-142.4-161.4-171.800000112.5
566E26.4Very low28.4Very low185 Ų185131.3 Ų131.386%0.86478%0.778SS**  trans80.1142.9175.7-55.9-166.7118.200116.5
567S28.4Very low28.9Very low98 Ų98132 Ų13269%0.68578%0.78SS**  cis-155.2-147.4-14.1-91.60000110
568P42Very low28.9Very low131 Ų131130.6 Ų130.685%0.85178%0.781SS**  -129.2178.5-99.642-25.5000116.3
569G25.1Very low28.8Very low68 Ų68130.6 Ų130.670%0.70178%0.776SS**  trans137.2102.4145.800000121
570C22.1Very low28.5Very low125 Ų125132.4 Ų132.485%0.84578%0.777SS**  trans44.1124.2135.7-56.60000125.4
571S26.3Very low28.3Very low100 Ų100134 Ų13470%0.69979%0.789SS**  68.6121.5128.363.40000124.1
572E25.8Very low28Very low192 Ų192132.7 Ų132.790%0.89779%0.79SS**  trans47.3113.4136.1-57.8-173.3118.700121.1
573A26.4Very low27.7Very low95 Ų95127.9 Ų127.979%0.78578%0.78SS**  167.8138.197.800000113.4
574K25.7Very low27.6Very low184 Ų184131.4 Ų131.480%0.878%0.781SS**  trans36.3156.2143.4-81.1-164.1174.9-167.90124.9
575D26Very low27.7Very low143 Ų143131.7 Ų131.777%0.76578%0.777SS**  trans81.2128.9154.4-54.8-27.7000120.7
576Q28Very low27.5Very low189 Ų189131.4 Ų131.488%0.88378%0.775SS**  trans-85.6-179162.7-62.3171.4-66.600108.1
577P39.7Very low27.5Very low109 Ų109134.4 Ų134.471%0.70878%0.778SS**  cis-140.7-177.89.944.5-26.1000116.8
578S27.3Very low27.4Very low109 Ų109136.7 Ų136.776%0.76278%0.783SS**  trans55.3179.9153.681.50000117.3
579S27.1Very low27.6Very low88 Ų88134.5 Ų134.562%0.61577%0.769SS**  cis-153.5155.2-8.79.30000108.8
580D26Very low27.8Very low144 Ų144139 Ų13977%0.7777%0.771SS**  trans40.9129.5150.2-50.8-36000122.1
581L26.3Very low27.9Very low172 Ų172142.5 Ų142.590%0.90177%0.768SS**  -152.7143.9103.7-147.864.3000113.7
582N26Very low28Very low142 Ų142144.9 Ų144.976%0.75977%0.768SS**  trans-77.7165.1173.7-102.8-61.2000112.7
583C23.9Very low28.1Very low96 Ų96140.3 Ų140.365%0.64976%0.757SS**  177.5120.2115.9-97.50000115.9
584H26Very low28Very low166 Ų166142.4 Ų142.477%0.76976%0.761SS**  trans66.5152.7146.3-56.3-47.6000119.5
585T27.1Very low27.8Very low135 Ų135139.5 Ų139.583%0.82876%0.762SS**  cis-147.2152.910-20.50000113.8
586A25.7Very low27.7Very low89 Ų89140.2 Ų140.274%0.73677%0.766SS**  trans-49.1150.1179.200000119.5
587R26.6Very low27.6Very low247 Ų247138.3 Ų138.393%0.93276%0.761SS**  -172.2146.1105.3-102.1175.5177.8166.60.1114.3
588D25.6Very low26.8Very low146 Ų146142.8 Ų142.878%0.78177%0.77SS**  trans-120.7178.4172.1-151.539.4000106.6
589P47.2Very low26.6Very low86 Ų86145.7 Ų145.756%0.55877%0.769SS**  cis-146.418013.646.7-27.5000119.6
590Q28.5Very low26.8Very low161 Ų161149.2 Ų149.275%0.75278%0.776SS**  trans74.2152.6154.9-77.1163.234.300118.3
591Y25.3Very low27.7Very low199 Ų199148.3 Ų148.378%0.7878%0.777SS**  cis-140.3-175.421.4-162.8-106.5000114.9
592Q27.1Very low27.9Very low150 Ų150144.4 Ų144.470%0.70177%0.77SS**  trans-63.6161.9-161.2-131.879.5-900119.8
593S27.9Very low28Very low96 Ų96145.2 Ų145.267%0.67177%0.774SS**  trans-69155.4165.31710000114.8
594T24.6Very low28.1Very low140 Ų140150.1 Ų150.186%0.85979%0.787SS**  trans-143.1141.514729.70000111.7
595C22.8Very low28.3Very low122 Ų122146.4 Ų146.482%0.82479%0.786SS**  trans-107.5154.1159.3-60.60000108.6
596D23.2Very low28.2Very low158 Ų158146.7 Ų146.785%0.84579%0.787SS**  trans-152.9153.5162.1-146.7-12000112.7
597L25.9Very low28.1Very low150 Ų150152.6 Ų152.679%0.78579%0.792SS**  trans-121.9143.7-174.3-93.2159.4000110.5
598K23.2Very low29.3Very low203 Ų203145.3 Ų145.388%0.88378%0.776SS**  trans-137.9153.9165.5-81.7-170.7175.3170.40112.8
599F23.1Very low29.5Very low169 Ų169144.3 Ų144.374%0.74178%0.776SS**  trans-144.5117.2-152.5-145.9-92.8000111.9
600Q30.1Very low29.5Very low163 Ų163145.8 Ų145.876%0.76279%0.785SS**  trans57.7-178.5153.3-65.3-172.1-9.900117.7
601P45.7Very low29.4Very low124 Ų124144 Ų14481%0.80579%0.791SS**  cis-112.5-159.7-9.539.2-21.1000111.8
602A29.9Very low29.5Very low90 Ų90141.1 Ų141.174%0.74479%0.789SS**  cis-154.3-16812.400000114.5
603N28.9Very low29.6Very low160 Ų160138 Ų13886%0.85678%0.783SS**  trans-84.6162.7-173.8-49.5-29.4000116.2
604E26.8Very low29.5Very low198 Ų198143.7 Ų143.793%0.92579%0.79SS**  -152.7160.6120.9-141.5170.6-140.600111
605A28.6Very low29.8Very low88 Ų88147.7 Ų147.773%0.72779%0.791SS**  trans-157.4147-17200000114.9
606V24.7Very low30.9Very low141 Ų141147.3 Ų147.386%0.85579%0.787SS**  trans-146.1148177.1-175.70000111.9
607Y24.1Very low31Very low213 Ų213146 Ų14684%0.83579%0.789SS**  trans-153.4169.5179.4-89.2-91.7000108.5
608P51.6Low31.3Very low94 Ų94143.8 Ų143.861%0.6179%0.786SS**  -144.6-162.7-52.442-22.3000115
609T30Very low32Very low125 Ų125139.3 Ų139.377%0.76778%0.78SS**  trans72.5164.6152.950.70000121.5
610P47.1Very low32.4Very low117 Ų117138.5 Ų138.576%0.7678%0.783SS**  cis-141.9160-35.436.6-19.4000117
611S27.7Very low32.6Very low124 Ų124136 Ų13687%0.86778%0.779SS**  trans176.4162.5148.554.10000110.7
612D26.5Very low31.9Very low138 Ų138139.7 Ų139.774%0.73878%0.783SS**  cis-149.1170.9-41.3-178.529.1000107.3R614D612-R614 IonicContact OD2-NH2 3.64Å
613S29.5Very low32Very low84 Ų84145.8 Ų145.859%0.58779%0.788SS**  trans-109.7146.2-16463.90000116
614R25.9Very low32.2Very low217 Ų217146.4 Ų146.482%0.81979%0.786SS**  trans-177.3135.8138.6-106.6155.7-74.1-168.7-3115.2D612D612-R614 IonicContact OD2-NH2 3.64Å
615Y31Very low32.5Very low224 Ų224141.6 Ų141.688%0.87877%0.774SS**  trans-94.2-173.4156.1-83.6-78.1000108.5
616P45.6Very low32.9Very low114 Ų114142.9 Ų142.974%0.7477%0.773SS**  cis-138-178.55.344.5-28000116
617C24.8Very low33.4Very low131 Ų131146 Ų14689%0.88577%0.77SS**  -165.8155.4118.6-123.10000112
618S33Very low34.2Very low103 Ų103142 Ų14272%0.7277%0.768SS**  trans-111.7161.6175.1-174.70000110.9
619S37.4Very low33.5Very low108 Ų108144.6 Ų144.676%0.75578%0.775SS**  trans-144.6105.5162.259.90000110.8T621S619-T621 PolarHBondContact O-N 2.92Å
620D32.5Very low34Very low152 Ų152142.8 Ų142.881%0.81377%0.767SS**  trans-68.3124.5172.4-59.2-83.7000111.5
621T32.4Very low34.1Very low111 Ų111144.8 Ų144.868%0.68177%0.772SS**  trans-99103.916443.20000110.1S619 Y623S619-T621 PolarHBondContact O-N 2.92Å; T621-Y623 PolarHBondContact O-N 3.46Å
622K32.4Very low35.1Very low201 Ų201147 Ų14787%0.87477%0.768SS**  trans-9095.2-174.5-166.2178.5-171.5177.60110.4Q624K622-Q624 PolarHBondContact O-N 2.89Å
623Y32.5Very low35.8Very low219 Ų219149.1 Ų149.186%0.85977%0.771SS**  trans-58.2128.2177.3-67.5-84000111.7T621T621-Y623 PolarHBondContact O-N 3.46Å
624Q31.3Very low36.6Very low172 Ų172153.5 Ų153.580%0.80479%0.788SS**  trans-125.198.4175.1-178.5170.6-9.500109.1K622K622-Q624 PolarHBondContact O-N 2.89Å
625S34.6Very low37.1Very low97 Ų97151.1 Ų151.168%0.67879%0.786SS**  trans-71130.7172.944.30000110.6
626V35.7Very low37.3Very low115 Ų115147 Ų14770%0.69779%0.788SS**  trans-112.6115.4174.7-179.80000108.2V628V626-V628 HydrophobicContact CG1-CG2 4.28Å
627Y36.1Very low37Very low206 Ų206148.8 Ų148.881%0.80879%0.79SS**  trans-84.8123.6172.6-68.8-90.2000109.5
628V39.8Very low37.6Very low130 Ų130149.8 Ų149.879%0.78879%0.785SS**  trans-113.2116.5170.1-177.20000107.7V626V626-V628 HydrophobicContact CG1-CG2 4.28Å
629I38.3Very low37.7Very low149 Ų149149.3 Ų149.376%0.76479%0.788SS**  trans-93.7133.7172.7-61.5173.8000107.5
630S39.8Very low37.6Very low86 Ų86149.8 Ų149.860%0.60179%0.786SS**  trans-113.9123175.2177.70000108.9Q632S630-Q632 PolarHBondContact O-N 2.74Å
631D49.8Very low37.9Very low160 Ų160152 Ų15286%0.85679%0.791SS**SBendtrans-72.815.5-175-64.1-24000114.1
632Q48.8Very low38.4Very low169 Ų169156.6 Ų156.679%0.7982%0.819SS**SBendtrans-139106173.8-65.2-167.95.700112S630S630-Q632 PolarHBondContact O-N 2.74Å
633K40.6Very low38.7Very low183 Ų183154.4 Ų154.480%0.79682%0.817SS**SBendtrans82.2134.8176.6-54.6179.4-179.8178.90116.5E635K633-E635 PolarHBondContact O-N 2.71Å; K633-E635 VanDerWaalsContact O-N 3.07Å
634D45.6Very low39Very low177 Ų177151 Ų15195%0.94781%0.814SS**  trans-81.370.9-174.3-54.2-78.2000113.6
635E37.4Very low39.5Very low166 Ų166149.8 Ų149.878%0.77682%0.815SS**  trans-127.4120.9170.7-71.4-177.9-172.500111.4K633K633-E635 PolarHBondContact O-N 2.71Å; K633-E635 VanDerWaalsContact O-N 3.07Å
636C35.1Very low39.7Very low137 Ų137152.9 Ų152.993%0.92682%0.823SS**  trans-94.7109.8174.7-74.60000110.5
637I38.6Very low40Very low152 Ų152155.3 Ų155.378%0.77983%0.831SS**  trans-94.4119.6173.2-58.1176.5000109
638I37.4Very low40.3Very low153 Ų153151.9 Ų151.979%0.78583%0.832SS**  trans-93.8110.8167.4-59.6176.3000107.4T640I638-T640 HydrophobicContact CG2-CG2 4.38Å
639A35Very low40.3Very low93 Ų93153.5 Ų153.577%0.76984%0.835SS**  trans-90.8116.3170.900000109.9
640T36.8Very low40.4Very low117 Ų117153.8 Ų153.872%0.71884%0.841SS**  trans-109.2110163.650.90000108.4I638I638-T640 HydrophobicContact CG2-CG2 4.38Å
641E38.5Very low40.5Very low198 Ų198159.5 Ų159.593%0.92586%0.861SS**  trans-70.8154.1165.6-158.5163.1-141.100109.3
642V42.5Very low39.7Very low209 Ų209159.5 Ų159.5100%1.26786%0.861SS**  trans-114.30-172.1-177.30000110.6

Retrieved 642 of 642 residues in 626.7 ms (Link to these results)

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