A0A077ZH16_TRITR Loading...

EB domain containing protein

AlphaFold DB , UniProt , Accession A0A077ZH16, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 934 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
1V33.5Very low38.4Very low190 Ų190142.4 Ų142.4100%1.15271%0.711SS**  074.80-177.60000108.5
2F26.1Very low40.7Very low198 Ų198137.4 Ų137.487%0.86870%0.7SS**  trans-155.783.7174.5-90.3-68.9000108.5
3I28.3Very low43.3Very low154 Ų154130 Ų13079%0.7967%0.668SS**  trans-118.7150.2164.6-58.9172.1000104.2
4L29.1Very low45.7Very low165 Ų165130 Ų13086%0.86467%0.669SS**  trans88.153.7-178.9-49.6166000118.2
5V32Very low47.8Very low100 Ų100121.9 Ų121.961%0.60663%0.629SS**SBendtrans-135.621.8164.8-1460000115.9
6Y30.9Very low49.4Very low201 Ų201116.1 Ų116.179%0.78860%0.599SS**SBendtrans-128.5-6.9175.6-88.8-77.3000116.9
7G35.8Very low51Low43 Ų43111.6 Ų111.644%0.44358%0.579SS.*SBendtrans-88.7-2.2177.900000116.1
8R41.8Very low52.4Low225 Ų225115.2 Ų115.285%0.84958%0.584SS**SBendtrans-111.5-3.7-159.5-122.3-174.6-172.7-171.81.7117.2
9H49.3Very low53.5Low163 Ų163111.6 Ų111.676%0.75557%0.565SS**SBendtrans-109.6-4.5-174.5-82.5-71.8000115.2
10A56.8Low54.7Low31 Ų31114.2 Ų114.226%0.25657%0.568SS.*SBendtrans-86.7-47.7171.500000111.4S12 S13 F32 W44A10-S12 PolarHBondContact O-N 3.4Å; A10-S13 WeakPolarHBondContact O-CB 3.11Å; A10-S13 PolarHBondContact O-N 3.46Å; A10-S13 PolarHBondContact O-OG 3.15Å; A10-F32 HydrophobicContact CB-CD1 3.88Å; A10-F32 HydrophobicContact CB-CD2 4.22Å; A10-F32 HydrophobicContact CB-CE1 3.56Å; A10-F32 HydrophobicContact CB-CE2 3.9Å; A10-F32 HydrophobicContact CB-CG 4.21Å; A10-F32 HydrophobicContact CB-CZ 3.58Å; A10-W44 WeakPolarHBondContact O-CB 3.32Å
11E58.9Low56.1Low96 Ų96109.4 Ų109.445%0.44955%0.546SS..THydrogen-bonded Turntrans-59.5132.9178.6-168.6160.9-130.700111.5S13 F32 W44 I46E11-S13 PolarHBondContact O-N 3.4Å; E11-F32 HydrophobicContact CB-CE1 4.28Å; E11-W44 WeakPolarHBondContact CA-O 3.35Å; E11-I46 HydrophobicContact CB-CD1 4.33Å; E11-I46 HydrophobicContact CB-CG1 4.31Å; E11-I46 HydrophobicContact CG-CD1 4.44Å; E11-I46 HydrophobicContact CG-CG1 4.24Å; E11-I46 VanDerWaalsContact OE1-CB 3.24Å; E11-I46 WeakPolarHBondContact OE1-CB 3.37Å; E11-I46 VanDerWaalsContact OE1-CG1 3.24Å; E11-I46 WeakPolarHBondContact OE1-CG1 3.3Å; E11-I46 PolarHBondContact OE1-N 2.04Å; E11-I46 WeakPolarHBondContact OE2-CD1 3.19Å
12S66Low58.4Low83 Ų83103.4 Ų103.458%0.5851%0.505SS*.THydrogen-bonded Turntrans60.217.9-172.1-67.70000116.7A10 E43 W44A10-S12 PolarHBondContact O-N 3.4Å; S12-E43 VanDerWaalsContact CA-OE1 3.29Å; S12-E43 WeakPolarHBondContact CA-OE1 3.29Å; S12-E43 WeakPolarHBondContact CB-OE1 3.26Å; S12-E43 PolarHBondContact OG-OE1 3.3Å; S12-W44 PolarHBondContact N-O 2.84Å
13S73.7Confident60.9Low41 Ų4196.1 Ų96.129%0.28748%0.481SS..  trans-88.5152.3162.269.40000111.4A10 E11 E43 W44A10-S13 WeakPolarHBondContact O-CB 3.11Å; A10-S13 PolarHBondContact O-N 3.46Å; A10-S13 PolarHBondContact O-OG 3.15Å; E11-S13 PolarHBondContact O-N 3.4Å; S13-E43 WeakPolarHBondContact O-CA 3.02Å; S13-W44 PolarHBondContact O-N 2.89Å; S13-W44 VanDerWaalsContact OG-CD1 3.29Å
14L77.5Confident63.4Low130 Ų13089.2 Ų89.268%0.68145%0.446SS*.EExtended strand (participates in β ladder)trans-70.4154178.9-59.9-179.2000112V41 G42L14-V41 HydrophobicContact CD1-CG1 4.31Å; L14-V41 HydrophobicContact CD2-CG1 3.95Å; L14-G42 CarbonylContact C-O 3.51Å; L14-G42 WeakPolarHBondContact CA-O 3.25Å
15C78Confident65.5Low9 Ų985.1 Ų85.16%0.06143%0.429CS..EExtended strand (participates in β ladder)trans-149.3155.7179.251.50000112.2C34 G42 E43 W44C15-C34 HydrophobicContact CB-CB 3.89Å; C15-C34 WeakPolarHBondContact CB-SG 3.24Å; C15-C34 WeakPolarHBondContact SG-CA 3.34Å; C15-C34 WeakPolarHBondContact SG-CB 3.48Å; C15-C34 CovalentContact SG-SG 2.03Å; C15-C34 PolarHBondContact SG-SG 2.66Å; C15-G42 PolarHBondContact N-O 2.68Å; C15-G42 PolarHBondContact O-N 2.03Å; C15-E43 PolarHBondContact SG-N 2.99Å; C15-E43 VanDerWaalsContact SG-N 3.41Å; C15-W44 HydrophobicContact CB-CD2 4.06Å; C15-W44 HydrophobicContact CB-CG 4.17Å; C15-W44 HydrophobicContact CB-CZ2 3.88Å
16D73.4Confident67.5Low29 Ų2988.7 Ų88.716%0.15545%0.445CS..  trans-74.1128.6164.9-172.9-43.2000108.2R18 E19 C34D16-R18 PolarHBondContact O-N 2.95Å; D16-R18 VanDerWaalsContact OD1-CB 3.22Å; D16-R18 WeakPolarHBondContact OD1-CB 3.29Å; D16-R18 VanDerWaalsContact OD1-CG 3.32Å; D16-R18 WeakPolarHBondContact OD1-CG 3.29Å; D16-R18 IonicContact OD1-CZ 3.86Å; D16-R18 PolarHBondContact OD1-N 2.04Å; D16-R18 IonicContact OD1-NE 2.96Å; D16-R18 PolarHBondContact OD1-NE 2.81Å; D16-R18 IonicContact OD1-NH2 3.88Å; D16-R18 IonicContact OD2-CZ 3.3Å; D16-R18 VanDerWaalsContact OD2-CZ 3.3Å; D16-R18 IonicContact OD2-NE 3.1Å; D16-R18 PolarHBondContact OD2-NE 2.97Å; D16-R18 VanDerWaalsContact OD2-NE 3.1Å; D16-R18 IonicContact OD2-NH2 2.68Å; D16-R18 PolarHBondContact OD2-NH2 3.23Å; D16-E19 HydrophobicContact CB-CG 4.28Å; D16-E19 PolarHBondContact N-OE1 3.29Å; D16-E19 WeakPolarHBondContact O-CB 3.4Å; D16-E19 PolarHBondContact O-N 2.88Å; D16-C34 VanDerWaalsContact C-SG 3.59Å; D16-C34 PolarHBondContact O-SG 3.32Å; D16-C34 VanDerWaalsContact O-SG 3.34Å
17P76.6Confident69.9Low40 Ų4081 Ų8126%0.2642%0.418SS..THydrogen-bonded Turntrans-55.4-13.4176-2836.7000115.7N36 H40P17-N36 VanDerWaalsContact CB-OD1 3.27Å; P17-N36 WeakPolarHBondContact CB-OD1 3.14Å; P17-N36 WeakPolarHBondContact CG-OD1 3.37Å; P17-H40 VanDerWaalsContact CD-C 3.46Å; P17-H40 VanDerWaalsContact CD-O 3.28Å; P17-H40 WeakPolarHBondContact CD-O 2.98Å
18R75.6Confident72Confident175 Ų17585.5 Ų85.566%0.6643%0.427SS*.THydrogen-bonded Turntrans-85.4-8.7173.8-60.2172.3-73.6-170.23.2113.6D16 Y20D16-R18 PolarHBondContact O-N 2.95Å; D16-R18 VanDerWaalsContact OD1-CB 3.22Å; D16-R18 WeakPolarHBondContact OD1-CB 3.29Å; D16-R18 VanDerWaalsContact OD1-CG 3.32Å; D16-R18 WeakPolarHBondContact OD1-CG 3.29Å; D16-R18 IonicContact OD1-CZ 3.86Å; D16-R18 PolarHBondContact OD1-N 2.04Å; D16-R18 IonicContact OD1-NE 2.96Å; D16-R18 PolarHBondContact OD1-NE 2.81Å; D16-R18 IonicContact OD1-NH2 3.88Å; D16-R18 IonicContact OD2-CZ 3.3Å; D16-R18 VanDerWaalsContact OD2-CZ 3.3Å; D16-R18 IonicContact OD2-NE 3.1Å; D16-R18 PolarHBondContact OD2-NE 2.97Å; D16-R18 VanDerWaalsContact OD2-NE 3.1Å; D16-R18 IonicContact OD2-NH2 2.68Å; D16-R18 PolarHBondContact OD2-NH2 3.23Å; R18-Y20 PolarHBondContact O-N 3.02Å
19E73Confident74.1Confident48 Ų4877 Ų7722%0.22440%0.403CS..SBendtrans-70.7128.3177.9-77.8-169.6-95.800112.7D16 K22 W44D16-E19 HydrophobicContact CB-CG 4.28Å; D16-E19 PolarHBondContact N-OE1 3.29Å; D16-E19 WeakPolarHBondContact O-CB 3.4Å; D16-E19 PolarHBondContact O-N 2.88Å; E19-K22 IonicContact OE2-NZ 2.96Å; E19-K22 PolarHBondContact OE2-NZ 2.75Å; E19-W44 HydrophobicContact CB-CH2 3.83Å; E19-W44 HydrophobicContact CB-CZ2 3.91Å; E19-W44 HydrophobicContact CG-CZ2 4.47Å
20Y78.7Confident76Confident163 Ų16372.7 Ų72.764%0.63938%0.379SS*.PPolyproline II helixtrans-58.8144.3172.7-67.5-63.5000112.5R18 K22 W44 Q60R18-Y20 PolarHBondContact O-N 3.02Å; Y20-K22 WeakPolarHBondContact O-CG 3Å; Y20-W44 WeakPolarHBondContact O-CH2 3.04Å; Y20-Q60 HydrophobicContact CD1-CG 3.81Å; Y20-Q60 HydrophobicContact CE1-CG 4.47Å
21A82.7Confident77.5Confident13 Ų1372.5 Ų72.511%0.10737%0.373CS..PPolyproline II helixtrans-66.4141.6175.700000111.7F31 F32 F55 Q60A21-F31 HydrophobicContact CB-CD2 4Å; A21-F32 CarbonylContact C-O 3.5Å; A21-F32 WeakPolarHBondContact CA-O 3.02Å; A21-F32 VanDerWaalsContact CB-O 3.25Å; A21-F32 WeakPolarHBondContact CB-O 3.47Å; A21-F55 HydrophobicContact CB-CE1 4.38Å; A21-F55 HydrophobicContact CB-CE2 4.39Å; A21-F55 HydrophobicContact CB-CZ 3.68Å; A21-F55 WeakPolarHBondContact O-CE1 3.47Å; A21-Q60 PolarHBondContact O-NE2 3.4Å
22K81.5Confident78.9Confident64 Ų6468.5 Ų68.528%0.27835%0.354SS..EExtended strand (participates in β ladder)trans-120.1137.7-168.2-57.7171.5-171.7169.60109.5E19 Y20 F31 F32 W44E19-K22 IonicContact OE2-NZ 2.96Å; E19-K22 PolarHBondContact OE2-NZ 2.75Å; Y20-K22 WeakPolarHBondContact O-CG 3Å; K22-F31 CarbonylContact O-C 3.58Å; K22-F31 WeakPolarHBondContact O-CA 3.49Å; K22-F31 WeakPolarHBondContact O-CB 3.09Å; K22-F32 PolarHBondContact N-O 3.04Å; K22-F32 PolarHBondContact O-N 2.81Å; K22-W44 HydrophobicContact CD-CH2 3.98Å; K22-W44 HydrophobicContact CD-CZ2 4.16Å; K22-W44 HydrophobicContact CG-CH2 4.3Å; K22-W44 VanDerWaalsContact NZ-CZ2 3.27Å
23A79Confident79.9Confident45 Ų4568.2 Ų68.237%0.37234%0.344SS..EExtended strand (participates in β ladder)trans-62146.3175.400000110.9F55A23-F55 HydrophobicContact CB-CD1 4.17Å
24V82.4Confident80.4Confident9 Ų967.1 Ų67.16%0.05534%0.336CS..EExtended strand (participates in β ladder)trans-79.9127.2172.9174.70000109.1D27 R30 F32V24-D27 HydrophobicContact CG1-CB 4.44Å; V24-D27 CarbonylContact O-C 3.53Å; V24-D27 PolarHBondContact O-N 2.86Å; V24-D27 VanDerWaalsContact O-N 3.14Å; V24-R30 HydrophobicContact CB-CB 3.78Å; V24-R30 HydrophobicContact CG1-CB 4.42Å; V24-R30 HydrophobicContact CG2-CB 3.62Å; V24-R30 PolarHBondContact N-O 3.26Å; V24-F32 HydrophobicContact CB-CE2 4.2Å; V24-F32 HydrophobicContact CG1-CE2 4.37Å; V24-F32 HydrophobicContact CG1-CZ 4.34Å; V24-F32 HydrophobicContact CG2-CD1 4.44Å; V24-F32 HydrophobicContact CG2-CD2 3.83Å; V24-F32 HydrophobicContact CG2-CE1 4.26Å; V24-F32 HydrophobicContact CG2-CE2 3.65Å; V24-F32 HydrophobicContact CG2-CG 4.23Å; V24-F32 HydrophobicContact CG2-CZ 3.86Å
25P72.1Confident80.8Confident79 Ų7963.3 Ų63.351%0.51332%0.318SS..THydrogen-bonded Turntrans-53.9144.6171.7-26.535.6000111.9D27P25-D27 PolarHBondContact O-N 3.41Å
26D73.8Confident81Confident176 Ų17668 Ų6894%0.94134%0.343SS*.THydrogen-bonded Turntrans59.9-3.6-171.9-59.3-34.6000117
27D81.7Confident81.1Confident39 Ų3971 Ų7121%0.20936%0.362CS..EExtended strand (participates in β ladder)trans-144.288.8-179.2-165.5-20.2000113.7V24 P25 S29 R30V24-D27 HydrophobicContact CG1-CB 4.44Å; V24-D27 CarbonylContact O-C 3.53Å; V24-D27 PolarHBondContact O-N 2.86Å; V24-D27 VanDerWaalsContact O-N 3.14Å; P25-D27 PolarHBondContact O-N 3.41Å; D27-S29 PolarHBondContact O-N 2.04Å; D27-S29 VanDerWaalsContact O-N 3.07Å; D27-S29 WeakPolarHBondContact OD1-CA 3.03Å; D27-S29 VanDerWaalsContact OD1-CB 3.28Å; D27-S29 WeakPolarHBondContact OD1-CB 3.49Å; D27-S29 PolarHBondContact OD1-N 3.22Å; D27-S29 PolarHBondContact OD1-OG 2.87Å; D27-R30 HydrophobicContact CB-CB 4.44Å; D27-R30 VanDerWaalsContact CB-NH2 3.31Å; D27-R30 PolarHBondContact O-N 2.94Å; D27-R30 IonicContact OD2-CZ 3.18Å; D27-R30 IonicContact OD2-NE 2.69Å; D27-R30 PolarHBondContact OD2-NE 3.19Å; D27-R30 IonicContact OD2-NH2 2.79Å; D27-R30 PolarHBondContact OD2-NH2 3.01Å
28Q80Confident81Confident138 Ų13873.8 Ų73.865%0.64538%0.377SS*.EExtended strand (participates in β ladder)trans-61.8-13.5175.5-63.1-175.3-3.500114.2R30 V54 F55Q28-R30 VanDerWaalsContact C-N 3.25Å; Q28-V54 HydrophobicContact CB-CB 4.01Å; Q28-V54 HydrophobicContact CB-CG1 3.74Å; Q28-V54 CarbonylContact O-C 3.48Å; Q28-V54 VanDerWaalsContact O-CA 3.23Å; Q28-V54 WeakPolarHBondContact O-CA 3.23Å; Q28-F55 PolarHBondContact O-N 2.03Å
29S85.1Confident80.4Confident47 Ų4769 Ų6933%0.32938%0.375SS..EExtended strand (participates in β ladder)trans-81.6-4.1172.681.40000112.8D27 K48 C49D27-S29 PolarHBondContact O-N 2.04Å; D27-S29 VanDerWaalsContact O-N 3.07Å; D27-S29 WeakPolarHBondContact OD1-CA 3.03Å; D27-S29 VanDerWaalsContact OD1-CB 3.28Å; D27-S29 WeakPolarHBondContact OD1-CB 3.49Å; D27-S29 PolarHBondContact OD1-N 3.22Å; D27-S29 PolarHBondContact OD1-OG 2.87Å; S29-K48 CarbonylContact O-C 3.48Å; S29-K48 WeakPolarHBondContact O-CA 3.45Å; S29-C49 PolarHBondContact O-N 2.78Å
30R89.4Confident80Confident71 Ų7173.4 Ų73.427%0.26840%0.396SS..EExtended strand (participates in β ladder)trans-122.5152.1178.8-73.6-170.2-84.11407.5112.8V24 D27 Q28 I46 R47 K48V24-R30 HydrophobicContact CB-CB 3.78Å; V24-R30 HydrophobicContact CG1-CB 4.42Å; V24-R30 HydrophobicContact CG2-CB 3.62Å; V24-R30 PolarHBondContact N-O 3.26Å; D27-R30 HydrophobicContact CB-CB 4.44Å; D27-R30 VanDerWaalsContact CB-NH2 3.31Å; D27-R30 PolarHBondContact O-N 2.94Å; D27-R30 IonicContact OD2-CZ 3.18Å; D27-R30 IonicContact OD2-NE 2.69Å; D27-R30 PolarHBondContact OD2-NE 3.19Å; D27-R30 IonicContact OD2-NH2 2.79Å; D27-R30 PolarHBondContact OD2-NH2 3.01Å; Q28-R30 VanDerWaalsContact C-N 3.25Å; R30-I46 HydrophobicContact CB-CG2 4.26Å; R30-I46 HydrophobicContact CG-CG2 4.17Å; R30-R47 VanDerWaalsContact CA-O 3.29Å; R30-R47 WeakPolarHBondContact CA-O 3.48Å; R30-K48 HydrophobicContact CG-CD 4.39Å; R30-K48 HydrophobicContact CG-CG 4.05Å
31F89.5Confident79.6Confident27 Ų2768.4 Ų68.412%0.11838%0.382CS..EExtended strand (participates in β ladder)trans-144.8145.2174.560.8-83.5000111.1A21 K22 Q33 R47 F55 C62A21-F31 HydrophobicContact CB-CD2 4Å; K22-F31 CarbonylContact O-C 3.58Å; K22-F31 WeakPolarHBondContact O-CA 3.49Å; K22-F31 WeakPolarHBondContact O-CB 3.09Å; F31-Q33 HydrophobicContact CD2-CB 4.29Å; F31-Q33 HydrophobicContact CE2-CB 4.21Å; F31-R47 HydrophobicContact CD1-CB 3.99Å; F31-R47 HydrophobicContact CD2-CB 3.85Å; F31-R47 HydrophobicContact CD2-CG 4.21Å; F31-R47 HydrophobicContact CE1-CB 3.59Å; F31-R47 HydrophobicContact CE2-CB 3.47Å; F31-R47 VanDerWaalsContact CE2-CB 3.47Å; F31-R47 HydrophobicContact CE2-CG 3.69Å; F31-R47 HydrophobicContact CG-CB 4.12Å; F31-R47 HydrophobicContact CZ-CB 3.34Å; F31-R47 HydrophobicContact CZ-CG 3.93Å; F31-R47 PolarHBondContact N-O 3.23Å; F31-R47 PolarHBondContact O-N 3.21Å; F31-F55 HydrophobicContact CB-CB 4.14Å; F31-F55 HydrophobicContact CB-CD1 3.71Å; F31-F55 HydrophobicContact CB-CD2 3.78Å; F31-F55 HydrophobicContact CB-CE1 4.01Å; F31-F55 HydrophobicContact CB-CE2 4.08Å; F31-F55 HydrophobicContact CB-CG 3.59Å; F31-F55 HydrophobicContact CB-CZ 4.2Å; F31-F55 HydrophobicContact CD1-CB 4.25Å; F31-F55 AromaticContact CD1-CD2 3.54Å; F31-F55 HydrophobicContact CD1-CD2 3.54Å; F31-F55 HydrophobicContact CD1-CE2 4.11Å; F31-F55 HydrophobicContact CD1-CG 4Å; F31-F55 HydrophobicContact CD2-CD2 4.09Å; F31-F55 AromaticContact CD2-CE2 3.82Å; F31-F55 HydrophobicContact CD2-CE2 3.82Å; F31-F55 HydrophobicContact CD2-CZ 4.24Å; F31-F55 HydrophobicContact CE1-CD2 4.06Å; F31-F55 HydrophobicContact CE1-CE2 4.48Å; F31-F55 HydrophobicContact CE2-CE2 4.18Å; F31-F55 HydrophobicContact CG-CD1 4.4Å; F31-F55 AromaticContact CG-CD2 3.55Å; F31-F55 HydrophobicContact CG-CD2 3.55Å; F31-F55 AromaticContact CG-CE2 3.76Å; F31-F55 HydrophobicContact CG-CE2 3.76Å; F31-F55 AromaticContact CG-CG 3.91Å; F31-F55 HydrophobicContact CG-CG 3.91Å; F31-F55 HydrophobicContact CG-CZ 4.28Å; F31-F55 HydrophobicContact CZ-CE2 4.49Å; F31-C62 VanDerWaalsContact CE1-SG 3.59Å
32F87.7Confident79.5Confident13 Ų1367.8 Ų67.86%0.05738%0.377CS..EExtended strand (participates in β ladder)trans-79.3131.7167-60.3-74.6000109A10 E11 A21 K22 V24 W44 I46A10-F32 HydrophobicContact CB-CD1 3.88Å; A10-F32 HydrophobicContact CB-CD2 4.22Å; A10-F32 HydrophobicContact CB-CE1 3.56Å; A10-F32 HydrophobicContact CB-CE2 3.9Å; A10-F32 HydrophobicContact CB-CG 4.21Å; A10-F32 HydrophobicContact CB-CZ 3.58Å; E11-F32 HydrophobicContact CB-CE1 4.28Å; A21-F32 CarbonylContact C-O 3.5Å; A21-F32 WeakPolarHBondContact CA-O 3.02Å; A21-F32 VanDerWaalsContact CB-O 3.25Å; A21-F32 WeakPolarHBondContact CB-O 3.47Å; K22-F32 PolarHBondContact N-O 3.04Å; K22-F32 PolarHBondContact O-N 2.81Å; V24-F32 HydrophobicContact CB-CE2 4.2Å; V24-F32 HydrophobicContact CG1-CE2 4.37Å; V24-F32 HydrophobicContact CG1-CZ 4.34Å; V24-F32 HydrophobicContact CG2-CD1 4.44Å; V24-F32 HydrophobicContact CG2-CD2 3.83Å; V24-F32 HydrophobicContact CG2-CE1 4.26Å; V24-F32 HydrophobicContact CG2-CE2 3.65Å; V24-F32 HydrophobicContact CG2-CG 4.23Å; V24-F32 HydrophobicContact CG2-CZ 3.86Å; F32-W44 HydrophobicContact CB-CD2 4.33Å; F32-W44 HydrophobicContact CB-CE3 3.61Å; F32-W44 HydrophobicContact CB-CZ3 4.11Å; F32-I46 HydrophobicContact CD1-CD1 4.39Å; F32-I46 HydrophobicContact CD1-CG1 3.61Å; F32-I46 HydrophobicContact CE1-CD1 3.72Å; F32-I46 HydrophobicContact CE1-CG1 3.45Å; F32-I46 VanDerWaalsContact CE1-CG1 3.45Å; F32-I46 HydrophobicContact CZ-CD1 4.38Å; F32-I46 HydrophobicContact CZ-CG1 4.43Å
33Q87.7Confident79.6Confident76 Ų7668.1 Ų68.136%0.35538%0.379SS..EExtended strand (participates in β ladder)trans-124.9131.8173.9-175.4-175.629.900108.9F31 W44 A45 R47F31-Q33 HydrophobicContact CD2-CB 4.29Å; F31-Q33 HydrophobicContact CE2-CB 4.21Å; Q33-W44 VanDerWaalsContact C-CE3 3.49Å; Q33-A45 PolarHBondContact N-O 3.39Å; Q33-A45 PolarHBondContact O-N 2.83Å; Q33-R47 HydrophobicContact CB-CG 3.8Å
34C84Confident79.8Confident18 Ų1866.7 Ų66.712%0.12236%0.364CS..EExtended strand (participates in β ladder)trans-70.3129.6171.8-168.90000109.9C15 D16 W44C15-C34 HydrophobicContact CB-CB 3.89Å; C15-C34 WeakPolarHBondContact CB-SG 3.24Å; C15-C34 WeakPolarHBondContact SG-CA 3.34Å; C15-C34 WeakPolarHBondContact SG-CB 3.48Å; C15-C34 CovalentContact SG-SG 2.03Å; C15-C34 PolarHBondContact SG-SG 2.66Å; D16-C34 VanDerWaalsContact C-SG 3.59Å; D16-C34 PolarHBondContact O-SG 3.32Å; D16-C34 VanDerWaalsContact O-SG 3.34Å; C34-W44 HydrophobicContact CB-CE3 4.29Å; C34-W44 HydrophobicContact CB-CH2 4.3Å; C34-W44 HydrophobicContact CB-CZ3 4.12Å
35V85.3Confident80Confident51 Ų5167.6 Ų67.631%0.30937%0.372SS..EExtended strand (participates in β ladder)trans-121.4119.4-179.6-178.50000108.6V37 G42 E43 A45V35-V37 PolarHBondContact O-N 2.95Å; V35-G42 CarbonylContact O-C 3.41Å; V35-G42 WeakPolarHBondContact O-CA 3.24Å; V35-E43 PolarHBondContact N-O 3.12Å; V35-E43 PolarHBondContact O-N 3.41Å; V35-A45 HydrophobicContact CG2-CB 3.75Å
36N81.4Confident80.8Confident108 Ų10865.3 Ų65.358%0.57836%0.356SS*.EExtended strand (participates in β ladder)trans-51.7125.7177.6-74.1-79.6000111.7P17P17-N36 VanDerWaalsContact CB-OD1 3.27Å; P17-N36 WeakPolarHBondContact CB-OD1 3.14Å; P17-N36 WeakPolarHBondContact CG-OD1 3.37Å
37V76.6Confident81.5Confident92 Ų9261.7 Ų61.756%0.55833%0.329SS*.EExtended strand (participates in β ladder)trans-107.9-41.5170.1-175.50000109.7V35 V41 E43V35-V37 PolarHBondContact O-N 2.95Å; V37-V41 PolarHBondContact N-O 3.11Å; V37-E43 HydrophobicContact CG2-CB 3.55Å
38V73.8Confident82Confident97 Ų9767.5 Ų67.559%0.58835%0.352SS*.EExtended strand (participates in β ladder)trans-133.3163.8173.7-1710000108.1H40 V41V38-H40 PolarHBondContact O-N 2.84Å; V38-V41 HydrophobicContact CB-CB 4.43Å; V38-V41 PolarHBondContact N-O 2.84Å; V38-V41 CarbonylContact O-C 3.54Å; V38-V41 PolarHBondContact O-N 3.02Å
39A63.4Low82.5Confident74 Ų7461.5 Ų61.561%0.61233%0.325SS*.THydrogen-bonded Turntrans-54.2128.1172.100000110.6V41A39-V41 PolarHBondContact O-N 2.8Å
40H63.8Low82.7Confident142 Ų14262 Ų6266%0.65733%0.328SS*.THydrogen-bonded Turntrans64.24.6-176.3-44.5-78.7000116.5P17 V38P17-H40 VanDerWaalsContact CD-C 3.46Å; P17-H40 VanDerWaalsContact CD-O 3.28Å; P17-H40 WeakPolarHBondContact CD-O 2.98Å; V38-H40 PolarHBondContact O-N 2.84Å
41V70.6Confident82.4Confident58 Ų5865 Ų6535%0.35236%0.356SS..EExtended strand (participates in β ladder)trans-132.6112.8176.6-176.10000110.3L14 V37 V38 A39L14-V41 HydrophobicContact CD1-CG1 4.31Å; L14-V41 HydrophobicContact CD2-CG1 3.95Å; V37-V41 PolarHBondContact N-O 3.11Å; V38-V41 HydrophobicContact CB-CB 4.43Å; V38-V41 PolarHBondContact N-O 2.84Å; V38-V41 CarbonylContact O-C 3.54Å; V38-V41 PolarHBondContact O-N 3.02Å; A39-V41 PolarHBondContact O-N 2.8Å
42G80.9Confident82.1Confident0 Ų066.4 Ų66.40%038%0.379CS..EExtended strand (participates in β ladder)trans-104.2176.717100000113.1L14 C15 V35L14-G42 CarbonylContact C-O 3.51Å; L14-G42 WeakPolarHBondContact CA-O 3.25Å; C15-G42 PolarHBondContact N-O 2.68Å; C15-G42 PolarHBondContact O-N 2.03Å; V35-G42 CarbonylContact O-C 3.41Å; V35-G42 WeakPolarHBondContact O-CA 3.24Å
43E82.9Confident82.3Confident71 Ų7168 Ų6833%0.33239%0.385SS..EExtended strand (participates in β ladder)trans-126.1137.3173.2-177.2-175.7160.600108.9S12 S13 C15 V35 V37 A45S12-E43 VanDerWaalsContact CA-OE1 3.29Å; S12-E43 WeakPolarHBondContact CA-OE1 3.29Å; S12-E43 WeakPolarHBondContact CB-OE1 3.26Å; S12-E43 PolarHBondContact OG-OE1 3.3Å; S13-E43 WeakPolarHBondContact O-CA 3.02Å; C15-E43 PolarHBondContact SG-N 2.99Å; C15-E43 VanDerWaalsContact SG-N 3.41Å; V35-E43 PolarHBondContact N-O 3.12Å; V35-E43 PolarHBondContact O-N 3.41Å; V37-E43 HydrophobicContact CG2-CB 3.55Å; E43-A45 PolarHBondContact O-N 2.83Å
44W84.3Confident82.3Confident15 Ų1565.3 Ų65.36%0.05737%0.374CS..EExtended strand (participates in β ladder)trans-72.3111.8178-78.9112.5000111.1A10 E11 S12 S13 C15 E19 Y20 K22 F32 Q33 C34A10-W44 WeakPolarHBondContact O-CB 3.32Å; E11-W44 WeakPolarHBondContact CA-O 3.35Å; S12-W44 PolarHBondContact N-O 2.84Å; S13-W44 PolarHBondContact O-N 2.89Å; S13-W44 VanDerWaalsContact OG-CD1 3.29Å; C15-W44 HydrophobicContact CB-CD2 4.06Å; C15-W44 HydrophobicContact CB-CG 4.17Å; C15-W44 HydrophobicContact CB-CZ2 3.88Å; E19-W44 HydrophobicContact CB-CH2 3.83Å; E19-W44 HydrophobicContact CB-CZ2 3.91Å; E19-W44 HydrophobicContact CG-CZ2 4.47Å; Y20-W44 WeakPolarHBondContact O-CH2 3.04Å; K22-W44 HydrophobicContact CD-CH2 3.98Å; K22-W44 HydrophobicContact CD-CZ2 4.16Å; K22-W44 HydrophobicContact CG-CH2 4.3Å; K22-W44 VanDerWaalsContact NZ-CZ2 3.27Å; F32-W44 HydrophobicContact CB-CD2 4.33Å; F32-W44 HydrophobicContact CB-CE3 3.61Å; F32-W44 HydrophobicContact CB-CZ3 4.11Å; Q33-W44 VanDerWaalsContact C-CE3 3.49Å; C34-W44 HydrophobicContact CB-CE3 4.29Å; C34-W44 HydrophobicContact CB-CH2 4.3Å; C34-W44 HydrophobicContact CB-CZ3 4.12Å
45A85.5Confident82.5Confident27 Ų2765.3 Ų65.322%0.22337%0.372CS..EExtended strand (participates in β ladder)trans-106.8138.3174.200000111.3Q33 V35 E43Q33-A45 PolarHBondContact N-O 3.39Å; Q33-A45 PolarHBondContact O-N 2.83Å; V35-A45 HydrophobicContact CG2-CB 3.75Å; E43-A45 PolarHBondContact O-N 2.83Å
46I88.6Confident82.4Confident32 Ų3264 Ų6416%0.16436%0.363CS..EExtended strand (participates in β ladder)trans-73.1133.1170.8-66.7-179.8000110.5E11 R30 F32E11-I46 HydrophobicContact CB-CD1 4.33Å; E11-I46 HydrophobicContact CB-CG1 4.31Å; E11-I46 HydrophobicContact CG-CD1 4.44Å; E11-I46 HydrophobicContact CG-CG1 4.24Å; E11-I46 VanDerWaalsContact OE1-CB 3.24Å; E11-I46 WeakPolarHBondContact OE1-CB 3.37Å; E11-I46 VanDerWaalsContact OE1-CG1 3.24Å; E11-I46 WeakPolarHBondContact OE1-CG1 3.3Å; E11-I46 PolarHBondContact OE1-N 2.04Å; E11-I46 WeakPolarHBondContact OE2-CD1 3.19Å; R30-I46 HydrophobicContact CB-CG2 4.26Å; R30-I46 HydrophobicContact CG-CG2 4.17Å; F32-I46 HydrophobicContact CD1-CD1 4.39Å; F32-I46 HydrophobicContact CD1-CG1 3.61Å; F32-I46 HydrophobicContact CE1-CD1 3.72Å; F32-I46 HydrophobicContact CE1-CG1 3.45Å; F32-I46 VanDerWaalsContact CE1-CG1 3.45Å; F32-I46 HydrophobicContact CZ-CD1 4.38Å; F32-I46 HydrophobicContact CZ-CG1 4.43Å
47R90.1Very high82.1Confident99 Ų9961 Ų6137%0.37435%0.353SS..EExtended strand (participates in β ladder)trans-114.1157.6168.8-57.9-55.4-167.2-154.30.9110R30 F31 Q33R30-R47 VanDerWaalsContact CA-O 3.29Å; R30-R47 WeakPolarHBondContact CA-O 3.48Å; F31-R47 HydrophobicContact CD1-CB 3.99Å; F31-R47 HydrophobicContact CD2-CB 3.85Å; F31-R47 HydrophobicContact CD2-CG 4.21Å; F31-R47 HydrophobicContact CE1-CB 3.59Å; F31-R47 HydrophobicContact CE2-CB 3.47Å; F31-R47 VanDerWaalsContact CE2-CB 3.47Å; F31-R47 HydrophobicContact CE2-CG 3.69Å; F31-R47 HydrophobicContact CG-CB 4.12Å; F31-R47 HydrophobicContact CZ-CB 3.34Å; F31-R47 HydrophobicContact CZ-CG 3.93Å; F31-R47 PolarHBondContact N-O 3.23Å; F31-R47 PolarHBondContact O-N 3.21Å; Q33-R47 HydrophobicContact CB-CG 3.8Å
48K91.4Very high81.7Confident161 Ų16163 Ų6370%0.737%0.366SS*.EExtended strand (participates in β ladder)trans-115.4140.2171.8-51-151.6178-170.50110S29 R30S29-K48 CarbonylContact O-C 3.48Å; S29-K48 WeakPolarHBondContact O-CA 3.45Å; R30-K48 HydrophobicContact CG-CD 4.39Å; R30-K48 HydrophobicContact CG-CG 4.05Å
49C90.1Very high81.9Confident12 Ų1263.2 Ų63.28%0.08136%0.359CS..PPolyproline II helixtrans-70.4159.8165.3-72.70000111.3S29 F53 C62S29-C49 PolarHBondContact O-N 2.78Å; C49-F53 HydrophobicContact CB-CB 3.99Å; C49-F53 WeakPolarHBondContact CB-O 2.96Å; C49-C62 WeakPolarHBondContact CA-SG 3.3Å; C49-C62 HydrophobicContact CB-CB 3.69Å; C49-C62 WeakPolarHBondContact CB-SG 3.33Å; C49-C62 WeakPolarHBondContact SG-CB 3.19Å; C49-C62 CovalentContact SG-SG 2.04Å; C49-C62 PolarHBondContact SG-SG 2.85Å
50P88.8Confident82.9Confident58 Ų5863.2 Ų63.238%0.37735%0.346SS..PPolyproline II helixtrans-56.6153.6170.4-24.234.2000112.2G52 F53P50-G52 PolarHBondContact O-N 2.87Å; P50-F53 HydrophobicContact CB-CB 4.44Å; P50-F53 HydrophobicContact CB-CD2 3.94Å; P50-F53 HydrophobicContact CB-CG 4.22Å; P50-F53 HydrophobicContact CG-CG 4.44Å; P50-F53 WeakPolarHBondContact O-CB 3.34Å; P50-F53 PolarHBondContact O-N 3.08Å
51P84.8Confident84Confident134 Ų13462.5 Ų62.587%0.8734%0.338SS*.THydrogen-bonded Turntrans-53.3129.3175.1-26.635.5000111.9
52G83.3Confident84.8Confident57 Ų5761.5 Ų61.559%0.58833%0.333SS*.THydrogen-bonded Turntrans82.36.2-175.100000115.3P50 S64 A65P50-G52 PolarHBondContact O-N 2.87Å; G52-S64 WeakPolarHBondContact O-CA 3.29Å; G52-A65 WeakPolarHBondContact O-CB 3.23Å; G52-A65 PolarHBondContact O-N 3.1Å
53F90.4Very high85Confident45 Ų4563 Ų6320%0.19734%0.339CS..EExtended strand (participates in β ladder)trans-115146.9176.6-69.6-121.2000111.6C49 P50 C62 K63 S64C49-F53 HydrophobicContact CB-CB 3.99Å; C49-F53 WeakPolarHBondContact CB-O 2.96Å; P50-F53 HydrophobicContact CB-CB 4.44Å; P50-F53 HydrophobicContact CB-CD2 3.94Å; P50-F53 HydrophobicContact CB-CG 4.22Å; P50-F53 HydrophobicContact CG-CG 4.44Å; P50-F53 WeakPolarHBondContact O-CB 3.34Å; P50-F53 PolarHBondContact O-N 3.08Å; F53-C62 HydrophobicContact CB-CB 4.16Å; F53-C62 HydrophobicContact CD1-CB 4.42Å; F53-K63 CarbonylContact C-O 3.49Å; F53-K63 WeakPolarHBondContact CA-O 2.97Å; F53-K63 WeakPolarHBondContact CB-O 3.36Å; F53-S64 VanDerWaalsContact CD1-N 3.27Å
54V89.1Confident85.1Confident21 Ų2161.5 Ų61.513%0.12734%0.337CS..EExtended strand (participates in β ladder)trans-120154.9175.1-68.60000110.6Q28 E56 C62 K63 A65 V68Q28-V54 HydrophobicContact CB-CB 4.01Å; Q28-V54 HydrophobicContact CB-CG1 3.74Å; Q28-V54 CarbonylContact O-C 3.48Å; Q28-V54 VanDerWaalsContact O-CA 3.23Å; Q28-V54 WeakPolarHBondContact O-CA 3.23Å; V54-E56 PolarHBondContact O-N 2.03Å; V54-C62 CarbonylContact O-C 3.5Å; V54-C62 WeakPolarHBondContact O-CA 3.4Å; V54-K63 PolarHBondContact N-O 3.36Å; V54-K63 PolarHBondContact O-N 2.98Å; V54-A65 HydrophobicContact CG1-CB 4.18Å; V54-V68 HydrophobicContact CG2-CB 4.31Å; V54-V68 HydrophobicContact CG2-CG2 3.79Å
55F87.4Confident84.9Confident18 Ų1862.5 Ų62.58%0.07935%0.348CS..EExtended strand (participates in β ladder)trans-82.8112.2-178.4-172.3-106.7000112.4A21 A23 Q28 F31 A57A21-F55 HydrophobicContact CB-CE1 4.38Å; A21-F55 HydrophobicContact CB-CE2 4.39Å; A21-F55 HydrophobicContact CB-CZ 3.68Å; A21-F55 WeakPolarHBondContact O-CE1 3.47Å; A23-F55 HydrophobicContact CB-CD1 4.17Å; Q28-F55 PolarHBondContact O-N 2.03Å; F31-F55 HydrophobicContact CB-CB 4.14Å; F31-F55 HydrophobicContact CB-CD1 3.71Å; F31-F55 HydrophobicContact CB-CD2 3.78Å; F31-F55 HydrophobicContact CB-CE1 4.01Å; F31-F55 HydrophobicContact CB-CE2 4.08Å; F31-F55 HydrophobicContact CB-CG 3.59Å; F31-F55 HydrophobicContact CB-CZ 4.2Å; F31-F55 HydrophobicContact CD1-CB 4.25Å; F31-F55 AromaticContact CD1-CD2 3.54Å; F31-F55 HydrophobicContact CD1-CD2 3.54Å; F31-F55 HydrophobicContact CD1-CE2 4.11Å; F31-F55 HydrophobicContact CD1-CG 4Å; F31-F55 HydrophobicContact CD2-CD2 4.09Å; F31-F55 AromaticContact CD2-CE2 3.82Å; F31-F55 HydrophobicContact CD2-CE2 3.82Å; F31-F55 HydrophobicContact CD2-CZ 4.24Å; F31-F55 HydrophobicContact CE1-CD2 4.06Å; F31-F55 HydrophobicContact CE1-CE2 4.48Å; F31-F55 HydrophobicContact CE2-CE2 4.18Å; F31-F55 HydrophobicContact CG-CD1 4.4Å; F31-F55 AromaticContact CG-CD2 3.55Å; F31-F55 HydrophobicContact CG-CD2 3.55Å; F31-F55 AromaticContact CG-CE2 3.76Å; F31-F55 HydrophobicContact CG-CE2 3.76Å; F31-F55 AromaticContact CG-CG 3.91Å; F31-F55 HydrophobicContact CG-CG 3.91Å; F31-F55 HydrophobicContact CG-CZ 4.28Å; F31-F55 HydrophobicContact CZ-CE2 4.49Å; F55-A57 HydrophobicContact CD1-CB 4.09Å; F55-A57 HydrophobicContact CE1-CB 3.86Å; F55-A57 PolarHBondContact O-N 2.83Å
56E83.4Confident84.7Confident22 Ų2266.8 Ų66.810%0.10336%0.363CS..EExtended strand (participates in β ladder)trans-85.584.9175.8-174.8-179.5-137.400108.7V54 T58 K59 Q60 R61 K63V54-E56 PolarHBondContact O-N 2.03Å; E56-T58 VanDerWaalsContact C-N 3.29Å; E56-T58 PolarHBondContact O-N 3.42Å; E56-K59 HydrophobicContact CG-CB 4Å; E56-K59 HydrophobicContact CG-CD 4.47Å; E56-K59 HydrophobicContact CG-CG 3.91Å; E56-K59 CarbonylContact O-C 3.55Å; E56-K59 WeakPolarHBondContact O-CA 3.32Å; E56-K59 PolarHBondContact O-N 3.37Å; E56-K59 WeakPolarHBondContact OE1-CE 3.43Å; E56-K59 WeakPolarHBondContact OE2-CB 3.44Å; E56-K59 WeakPolarHBondContact OE2-CD 3.37Å; E56-Q60 PolarHBondContact O-N 3.09Å; E56-R61 PolarHBondContact N-O 3Å; E56-R61 IonicContact OE2-CZ 2.68Å; E56-R61 IonicContact OE2-NE 3.04Å; E56-R61 PolarHBondContact OE2-NE 3.46Å; E56-R61 IonicContact OE2-NH2 3.22Å; E56-R61 PolarHBondContact OE2-NH2 2.94Å; E56-K63 HydrophobicContact CB-CB 4.29Å; E56-K63 HydrophobicContact CB-CD 4.5Å; E56-K63 VanDerWaalsContact CD-CD 3.44Å; E56-K63 HydrophobicContact CG-CD 4.45Å; E56-K63 WeakPolarHBondContact OE1-CD 3.06Å; E56-K63 IonicContact OE1-NZ 2.69Å; E56-K63 PolarHBondContact OE1-NZ 2.8Å; E56-K63 VanDerWaalsContact OE2-CD 3.26Å; E56-K63 WeakPolarHBondContact OE2-CD 3.01Å; E56-K63 IonicContact OE2-NZ 3.82Å
57A74.3Confident84.2Confident46 Ų4666.9 Ų66.938%0.3837%0.369SS..G310 helixtrans-56.8-36.9-171.100000114.1F55 K59 Q60F55-A57 HydrophobicContact CD1-CB 4.09Å; F55-A57 HydrophobicContact CE1-CB 3.86Å; F55-A57 PolarHBondContact O-N 2.83Å; A57-K59 PolarHBondContact O-N 3.06Å; A57-Q60 PolarHBondContact O-N 3.32Å; A57-Q60 PolarHBondContact O-NE2 3.17Å
58T68.6Low83.3Confident133 Ų13363.5 Ų63.582%0.81636%0.36SS*.G310 helixtrans-64.2-18174.646.50000114E56E56-T58 VanDerWaalsContact C-N 3.29Å; E56-T58 PolarHBondContact O-N 3.42Å
59K77.6Confident82.6Confident102 Ų10264.8 Ų64.844%0.44336%0.36SS..G310 helixtrans-120.513176.9-48.6-159-164.9-151.10112.9E56 A57 R61E56-K59 HydrophobicContact CG-CB 4Å; E56-K59 HydrophobicContact CG-CD 4.47Å; E56-K59 HydrophobicContact CG-CG 3.91Å; E56-K59 CarbonylContact O-C 3.55Å; E56-K59 WeakPolarHBondContact O-CA 3.32Å; E56-K59 PolarHBondContact O-N 3.37Å; E56-K59 WeakPolarHBondContact OE1-CE 3.43Å; E56-K59 WeakPolarHBondContact OE2-CB 3.44Å; E56-K59 WeakPolarHBondContact OE2-CD 3.37Å; A57-K59 PolarHBondContact O-N 3.06Å; K59-R61 HydrophobicContact CB-CG 4.08Å; K59-R61 WeakPolarHBondContact O-CB 3.48Å; K59-R61 WeakPolarHBondContact O-CD 3.03Å; K59-R61 VanDerWaalsContact O-CG 3.29Å; K59-R61 WeakPolarHBondContact O-CG 3.36Å; K59-R61 PolarHBondContact O-N 2.87Å; K59-R61 VanDerWaalsContact O-N 3.1Å
60Q84.1Confident81.8Confident75 Ų7571.5 Ų71.535%0.3538%0.384SS..THydrogen-bonded Turntrans50.335.2173.5-70-67.4-67.700114.8Y20 A21 E56 A57Y20-Q60 HydrophobicContact CD1-CG 3.81Å; Y20-Q60 HydrophobicContact CE1-CG 4.47Å; A21-Q60 PolarHBondContact O-NE2 3.4Å; E56-Q60 PolarHBondContact O-N 3.09Å; A57-Q60 PolarHBondContact O-N 3.32Å; A57-Q60 PolarHBondContact O-NE2 3.17Å
61R86.8Confident80.8Confident127 Ų12770.7 Ų70.748%0.47938%0.375SS..EExtended strand (participates in β ladder)trans-151.5158.5-170.770.2-166.5-175.61634.5113.3E56 K59E56-R61 PolarHBondContact N-O 3Å; E56-R61 IonicContact OE2-CZ 2.68Å; E56-R61 IonicContact OE2-NE 3.04Å; E56-R61 PolarHBondContact OE2-NE 3.46Å; E56-R61 IonicContact OE2-NH2 3.22Å; E56-R61 PolarHBondContact OE2-NH2 2.94Å; K59-R61 HydrophobicContact CB-CG 4.08Å; K59-R61 WeakPolarHBondContact O-CB 3.48Å; K59-R61 WeakPolarHBondContact O-CD 3.03Å; K59-R61 VanDerWaalsContact O-CG 3.29Å; K59-R61 WeakPolarHBondContact O-CG 3.36Å; K59-R61 PolarHBondContact O-N 2.87Å; K59-R61 VanDerWaalsContact O-N 3.1Å
62C88.5Confident80Confident37 Ų3770 Ų7025%0.2536%0.36CS..EExtended strand (participates in β ladder)trans-78138.8167.3-61.80000110.9F31 C49 F53 V54F31-C62 VanDerWaalsContact CE1-SG 3.59Å; C49-C62 WeakPolarHBondContact CA-SG 3.3Å; C49-C62 HydrophobicContact CB-CB 3.69Å; C49-C62 WeakPolarHBondContact CB-SG 3.33Å; C49-C62 WeakPolarHBondContact SG-CB 3.19Å; C49-C62 CovalentContact SG-SG 2.04Å; C49-C62 PolarHBondContact SG-SG 2.85Å; F53-C62 HydrophobicContact CB-CB 4.16Å; F53-C62 HydrophobicContact CD1-CB 4.42Å; V54-C62 CarbonylContact O-C 3.5Å; V54-C62 WeakPolarHBondContact O-CA 3.4Å
63K85.8Confident79.4Confident31 Ų3169.9 Ų69.914%0.13535%0.35CS..EExtended strand (participates in β ladder)trans-137146.6179.8-178.1172.3176.1-170.20109.7F53 V54 E56 A65 A67 V68F53-K63 CarbonylContact C-O 3.49Å; F53-K63 WeakPolarHBondContact CA-O 2.97Å; F53-K63 WeakPolarHBondContact CB-O 3.36Å; V54-K63 PolarHBondContact N-O 3.36Å; V54-K63 PolarHBondContact O-N 2.98Å; E56-K63 HydrophobicContact CB-CB 4.29Å; E56-K63 HydrophobicContact CB-CD 4.5Å; E56-K63 VanDerWaalsContact CD-CD 3.44Å; E56-K63 HydrophobicContact CG-CD 4.45Å; E56-K63 WeakPolarHBondContact OE1-CD 3.06Å; E56-K63 IonicContact OE1-NZ 2.69Å; E56-K63 PolarHBondContact OE1-NZ 2.8Å; E56-K63 VanDerWaalsContact OE2-CD 3.26Å; E56-K63 WeakPolarHBondContact OE2-CD 3.01Å; E56-K63 IonicContact OE2-NZ 3.82Å; K63-A65 PolarHBondContact O-N 2.88Å; K63-A67 HydrophobicContact CG-CB 4.35Å; K63-V68 HydrophobicContact CB-CG2 4.27Å; K63-V68 HydrophobicContact CD-CG2 3.87Å; K63-V68 HydrophobicContact CG-CG2 3.97Å
64S84.8Confident78.2Confident40 Ų4072.3 Ų72.328%0.2837%0.365SS..EExtended strand (participates in β ladder)trans-61.6134.5-176.960.60000110.7G52 F53 E66 A67 V68G52-S64 WeakPolarHBondContact O-CA 3.29Å; F53-S64 VanDerWaalsContact CD1-N 3.27Å; S64-E66 PolarHBondContact O-N 2.85Å; S64-A67 PolarHBondContact O-N 3.09Å; S64-A67 WeakPolarHBondContact OG-CB 3.46Å; S64-A67 PolarHBondContact OG-N 2.03Å; S64-V68 PolarHBondContact O-N 2.03Å
65A80.1Confident77Confident36 Ų3672.8 Ų72.830%0.29837%0.369SS..Hα-helixtrans-58.6-31.2-178.900000111.3G52 V54 K63 R69G52-A65 WeakPolarHBondContact O-CB 3.23Å; G52-A65 PolarHBondContact O-N 3.1Å; V54-A65 HydrophobicContact CG1-CB 4.18Å; K63-A65 PolarHBondContact O-N 2.88Å; A65-R69 VanDerWaalsContact O-CB 3.31Å; A65-R69 WeakPolarHBondContact O-CB 3.41Å; A65-R69 PolarHBondContact O-N 2.81Å
66E80.5Confident76Confident116 Ų11680 Ų8054%0.54240%0.403SS..Hα-helixtrans-71.7-38.4173.7-167.8175.5170.700113S64 V68 R69 R70S64-E66 PolarHBondContact O-N 2.85Å; E66-V68 VanDerWaalsContact C-N 3.33Å; E66-V68 PolarHBondContact O-N 2.92Å; E66-R69 PolarHBondContact O-N 2.04Å; E66-R70 HydrophobicContact CG-CG 4.22Å; E66-R70 VanDerWaalsContact O-CB 3.3Å; E66-R70 WeakPolarHBondContact O-CB 3.36Å; E66-R70 VanDerWaalsContact O-CG 3.26Å; E66-R70 WeakPolarHBondContact O-CG 3Å; E66-R70 PolarHBondContact O-N 2.93Å; E66-R70 IonicContact OE1-CZ 3.2Å; E66-R70 IonicContact OE1-NE 2.94Å; E66-R70 PolarHBondContact OE1-NE 3.48Å; E66-R70 IonicContact OE1-NH2 2.66Å; E66-R70 PolarHBondContact OE1-NH2 3.47Å
67A78.1Confident75.5Confident35 Ų3586.2 Ų86.229%0.28944%0.436SS..Hα-helixtrans-65.5-37.9173.300000111.5K63 S64 Q71K63-A67 HydrophobicContact CG-CB 4.35Å; S64-A67 PolarHBondContact O-N 3.09Å; S64-A67 WeakPolarHBondContact OG-CB 3.46Å; S64-A67 PolarHBondContact OG-N 2.03Å; A67-Q71 WeakPolarHBondContact O-CB 3.05Å; A67-Q71 PolarHBondContact O-N 3.27Å
68V71.6Confident75.1Confident28 Ų2887.5 Ų87.517%0.1744%0.436CS..Hα-helixtrans-64-46.6172.8176.10000110.9V54 K63 S64 E66 Q71 Q72V54-V68 HydrophobicContact CG2-CB 4.31Å; V54-V68 HydrophobicContact CG2-CG2 3.79Å; K63-V68 HydrophobicContact CB-CG2 4.27Å; K63-V68 HydrophobicContact CD-CG2 3.87Å; K63-V68 HydrophobicContact CG-CG2 3.97Å; S64-V68 PolarHBondContact O-N 2.03Å; E66-V68 VanDerWaalsContact C-N 3.33Å; E66-V68 PolarHBondContact O-N 2.92Å; V68-Q71 PolarHBondContact O-N 2.85Å; V68-Q72 HydrophobicContact CG1-CG 4.5Å; V68-Q72 WeakPolarHBondContact O-CB 3.47Å; V68-Q72 VanDerWaalsContact O-CG 3.32Å; V68-Q72 WeakPolarHBondContact O-CG 3.42Å; V68-Q72 PolarHBondContact O-N 3.08Å
69R75.9Confident74.7Confident187 Ų18785.2 Ų85.271%0.70642%0.424SS*.Hα-helixtrans-65.2-43.2179.2-168.9-178.6-68.3179.2-2.6112.6A65 E66 Q72 S73A65-R69 VanDerWaalsContact O-CB 3.31Å; A65-R69 WeakPolarHBondContact O-CB 3.41Å; A65-R69 PolarHBondContact O-N 2.81Å; E66-R69 PolarHBondContact O-N 2.04Å; R69-Q72 PolarHBondContact O-N 3.47Å; R69-S73 PolarHBondContact O-N 3.41Å; R69-S73 PolarHBondContact O-OG 2.81Å
70R74.2Confident74.2Confident154 Ų15485.9 Ų85.958%0.58143%0.432SS*.Hα-helixtrans-62.3-44.1174.7-73.4178.5-175.2-154.56.6111.3E66 S73 L74E66-R70 HydrophobicContact CG-CG 4.22Å; E66-R70 VanDerWaalsContact O-CB 3.3Å; E66-R70 WeakPolarHBondContact O-CB 3.36Å; E66-R70 VanDerWaalsContact O-CG 3.26Å; E66-R70 WeakPolarHBondContact O-CG 3Å; E66-R70 PolarHBondContact O-N 2.93Å; E66-R70 IonicContact OE1-CZ 3.2Å; E66-R70 IonicContact OE1-NE 2.94Å; E66-R70 PolarHBondContact OE1-NE 3.48Å; E66-R70 IonicContact OE1-NH2 2.66Å; E66-R70 PolarHBondContact OE1-NH2 3.47Å; R70-S73 WeakPolarHBondContact CA-OG 3.18Å; R70-S73 PolarHBondContact O-N 3.2Å; R70-S73 PolarHBondContact O-OG 3.28Å; R70-L74 PolarHBondContact O-N 3.15Å
71Q67.6Low73.2Confident40 Ų4083.2 Ų83.219%0.18742%0.423CS..Hα-helixtrans-62.6-44.4175.3-176.4-167.91.900111.3A67 V68 S73 L74 C75 G83A67-Q71 WeakPolarHBondContact O-CB 3.05Å; A67-Q71 PolarHBondContact O-N 3.27Å; V68-Q71 PolarHBondContact O-N 2.85Å; Q71-S73 VanDerWaalsContact C-N 3.34Å; Q71-S73 PolarHBondContact O-N 2.78Å; Q71-L74 WeakPolarHBondContact O-CB 3.16Å; Q71-L74 PolarHBondContact O-N 3.12Å; Q71-L74 VanDerWaalsContact O-N 3.11Å; Q71-C75 PolarHBondContact O-N 2.88Å; Q71-C75 PolarHBondContact O-SG 3.13Å; Q71-G83 PolarHBondContact NE2-O 2.94Å
72Q67.3Low71.8Confident119 Ų11986 Ų8656%0.55645%0.445SS*.Hα-helixtrans-57-45.2174.5-76.9170.4-26.600111.9V68 R69 C75 Q76V68-Q72 HydrophobicContact CG1-CG 4.5Å; V68-Q72 WeakPolarHBondContact O-CB 3.47Å; V68-Q72 VanDerWaalsContact O-CG 3.32Å; V68-Q72 WeakPolarHBondContact O-CG 3.42Å; V68-Q72 PolarHBondContact O-N 3.08Å; R69-Q72 PolarHBondContact O-N 3.47Å; Q72-C75 PolarHBondContact O-N 2.98Å; Q72-Q76 WeakPolarHBondContact O-CG 3.23Å; Q72-Q76 PolarHBondContact O-N 2.82Å
73S72Confident70.1Confident56 Ų5686.1 Ų86.139%0.39245%0.453SS..Hα-helixtrans-66.1-34.7174.450.40000113.5R69 R70 Q71 Q76 L77R69-S73 PolarHBondContact O-N 3.41Å; R69-S73 PolarHBondContact O-OG 2.81Å; R70-S73 WeakPolarHBondContact CA-OG 3.18Å; R70-S73 PolarHBondContact O-N 3.2Å; R70-S73 PolarHBondContact O-OG 3.28Å; Q71-S73 VanDerWaalsContact C-N 3.34Å; Q71-S73 PolarHBondContact O-N 2.78Å; S73-Q76 PolarHBondContact O-N 3.26Å; S73-L77 WeakPolarHBondContact O-CG 2.95Å; S73-L77 PolarHBondContact O-N 2.93Å
74L65.4Low68.7Low96 Ų9685.2 Ų85.250%0.50345%0.45SS..Hα-helixtrans-64.7-43.7173.5-98.4137.4000111.4R70 Q71 Q76 L77 D78 A81R70-L74 PolarHBondContact O-N 3.15Å; Q71-L74 WeakPolarHBondContact O-CB 3.16Å; Q71-L74 PolarHBondContact O-N 3.12Å; Q71-L74 VanDerWaalsContact O-N 3.11Å; L74-Q76 VanDerWaalsContact C-N 3.28Å; L74-Q76 PolarHBondContact O-N 3Å; L74-L77 PolarHBondContact O-N 2.76Å; L74-D78 PolarHBondContact O-N 2.03Å; L74-A81 HydrophobicContact CD2-CB 4.45Å
75C62.4Low67.1Low30 Ų3087.4 Ų87.420%0.20346%0.464CS..Hα-helixtrans-74.6-16179.8-49.70000114Q71 Q72 C84Q71-C75 PolarHBondContact O-N 2.88Å; Q71-C75 PolarHBondContact O-SG 3.13Å; Q72-C75 PolarHBondContact O-N 2.98Å; C75-C84 WeakPolarHBondContact CA-SG 3.44Å; C75-C84 HydrophobicContact CB-CB 3.92Å; C75-C84 WeakPolarHBondContact CB-SG 3.41Å; C75-C84 WeakPolarHBondContact SG-CA 3.42Å; C75-C84 WeakPolarHBondContact SG-CB 3.29Å; C75-C84 CovalentContact SG-SG 2.03Å; C75-C84 PolarHBondContact SG-SG 2.9Å
76Q67.5Low65.4Low170 Ų17090.9 Ų90.979%0.79447%0.474SS*.Hα-helixtrans-79.4-19.8166.4-75.9-177.4-44.900113Q72 S73 L74Q72-Q76 WeakPolarHBondContact O-CG 3.23Å; Q72-Q76 PolarHBondContact O-N 2.82Å; S73-Q76 PolarHBondContact O-N 3.26Å; L74-Q76 VanDerWaalsContact C-N 3.28Å; L74-Q76 PolarHBondContact O-N 3Å
77L72Confident63.6Low153 Ų15390.3 Ų90.380%0.80148%0.478SS*.Hα-helixtrans-95.9-41.1178-69.6167.3000112.2S73 L74S73-L77 WeakPolarHBondContact O-CG 2.95Å; S73-L77 PolarHBondContact O-N 2.93Å; L74-L77 PolarHBondContact O-N 2.76Å
78D67.3Low61.9Low72 Ų7291.5 Ų91.539%0.38548%0.484SS..  trans-142.9104.8175.6176.816.1000110.6L74 N80 A81L74-D78 PolarHBondContact O-N 2.03Å; D78-N80 PolarHBondContact O-N 3.47Å; D78-N80 WeakPolarHBondContact OD1-CA 3.32Å; D78-N80 WeakPolarHBondContact OD1-CB 2.97Å; D78-N80 PolarHBondContact OD1-N 2.84Å; D78-A81 HydrophobicContact CB-CB 4.14Å; D78-A81 WeakPolarHBondContact O-CB 3.49Å; D78-A81 PolarHBondContact O-N 3.1Å; D78-A81 PolarHBondContact OD2-N 2.9Å
79P60.1Low60.9Low85 Ų8595.5 Ų95.555%0.55251%0.509SS*.THydrogen-bonded Turntrans-61-18.3174.4-24.835.5000114.7Q86P79-Q86 PolarHBondContact O-NE2 2.04Å; P79-Q86 VanDerWaalsContact O-NE2 3.16Å
80N65.3Low59.8Low116 Ų11686.8 Ų86.862%0.6248%0.476SS*.THydrogen-bonded Turntrans-95.1-2-179-60.9-42.6000113.7D78 Q86D78-N80 PolarHBondContact O-N 3.47Å; D78-N80 WeakPolarHBondContact OD1-CA 3.32Å; D78-N80 WeakPolarHBondContact OD1-CB 2.97Å; D78-N80 PolarHBondContact OD1-N 2.84Å; N80-Q86 PolarHBondContact OD1-NE2 3.1Å
81A63.6Low58.8Low19 Ų1983.2 Ų83.216%0.15747%0.473CS..SBendtrans-61.3139.2179.800000112.1L74 D78 G83 C84L74-A81 HydrophobicContact CD2-CB 4.45Å; D78-A81 HydrophobicContact CB-CB 4.14Å; D78-A81 WeakPolarHBondContact O-CB 3.49Å; D78-A81 PolarHBondContact O-N 3.1Å; D78-A81 PolarHBondContact OD2-N 2.9Å; A81-G83 PolarHBondContact O-N 3.47Å; A81-G83 VanDerWaalsContact O-N 3.13Å; A81-C84 VanDerWaalsContact O-CB 3.28Å; A81-C84 WeakPolarHBondContact O-CB 3.06Å; A81-C84 PolarHBondContact O-N 3.31Å
82I58.6Low58.1Low185 Ų18585 Ų8595%0.94949%0.486SS*.THydrogen-bonded Turntrans-57.4120.8-176.9-63174.4000110.4
83G52.4Low57.1Low40 Ų4087 Ų8741%0.41250%0.5SS..THydrogen-bonded Turntrans95.2-9.3-179.500000114.5Q71 A81Q71-G83 PolarHBondContact NE2-O 2.94Å; A81-G83 PolarHBondContact O-N 3.47Å; A81-G83 VanDerWaalsContact O-N 3.13Å
84C56.2Low55.9Low12 Ų1289.6 Ų89.68%0.08151%0.508CS..SBendtrans-59.6145.9157.7-70.80000109.8C75 A81 Q86C75-C84 WeakPolarHBondContact CA-SG 3.44Å; C75-C84 HydrophobicContact CB-CB 3.92Å; C75-C84 WeakPolarHBondContact CB-SG 3.41Å; C75-C84 WeakPolarHBondContact SG-CA 3.42Å; C75-C84 WeakPolarHBondContact SG-CB 3.29Å; C75-C84 CovalentContact SG-SG 2.03Å; C75-C84 PolarHBondContact SG-SG 2.9Å; A81-C84 VanDerWaalsContact O-CB 3.28Å; A81-C84 WeakPolarHBondContact O-CB 3.06Å; A81-C84 PolarHBondContact O-N 3.31Å; C84-Q86 VanDerWaalsContact C-N 3.33Å; C84-Q86 PolarHBondContact O-N 2.8Å
85P50.2Low55.4Low86 Ų8691.7 Ų91.756%0.55853%0.525SS*.  trans-63.1104.4166.628.2-30.8000106.3V87P85-V87 VanDerWaalsContact C-N 3.32Å; P85-V87 PolarHBondContact O-N 3.28Å
86Q45.2Very low55.6Low109 Ų10995.8 Ų95.851%0.50954%0.544SS..  trans-57.2106.8163.7-78.5-79.6-85.300105.6P79 N80 C84 S88 Q131P79-Q86 PolarHBondContact O-NE2 2.04Å; P79-Q86 VanDerWaalsContact O-NE2 3.16Å; N80-Q86 PolarHBondContact OD1-NE2 3.1Å; C84-Q86 VanDerWaalsContact C-N 3.33Å; C84-Q86 PolarHBondContact O-N 2.8Å; Q86-S88 PolarHBondContact O-N 3Å; Q86-Q131 PolarHBondContact O-NE2 2.81Å
87V42.9Very low55.6Low105 Ų10589.4 Ų89.464%0.63652%0.517SS*.  trans-72.983.2170.9-1730000104.8P85 V89P85-V87 VanDerWaalsContact C-N 3.32Å; P85-V87 PolarHBondContact O-N 3.28Å; V87-V89 HydrophobicContact CG1-CG2 3.79Å; V87-V89 PolarHBondContact O-N 3.26Å
88S42.5Very low55.9Low59 Ų5985.6 Ų85.641%0.41350%0.501SS..  trans-63.482.1160.237.80000105.9Q86 C90Q86-S88 PolarHBondContact O-N 3Å; S88-C90 VanDerWaalsContact C-N 3.3Å; S88-C90 PolarHBondContact O-N 3.27Å
89V50.1Low56.5Low113 Ų11384.7 Ų84.769%0.68550%0.503SS*.  trans-54.898.9179179.20000106.4V87 P91V87-V89 HydrophobicContact CG1-CG2 3.79Å; V87-V89 PolarHBondContact O-N 3.26Å; V89-P91 WeakPolarHBondContact O-CD 2.99Å
90C52.7Low57.4Low4 Ų483.2 Ų83.23%0.02750%0.504CS..  trans-52.9128.6176.2-56.20000106.2S88 T92 H104 Q131 C132S88-C90 VanDerWaalsContact C-N 3.3Å; S88-C90 PolarHBondContact O-N 3.27Å; C90-T92 HydrophobicContact CB-CG2 4.18Å; C90-T92 PolarHBondContact O-N 3.42Å; C90-T92 PolarHBondContact O-OG1 2.76Å; C90-H104 HydrophobicContact CB-CB 4.38Å; C90-H104 VanDerWaalsContact SG-CD2 3.56Å; C90-Q131 VanDerWaalsContact SG-C 3.53Å; C90-Q131 PolarHBondContact SG-O 3.32Å; C90-Q131 VanDerWaalsContact SG-O 3.41Å; C90-C132 WeakPolarHBondContact CA-SG 2.97Å; C90-C132 HydrophobicContact CB-CB 3.94Å; C90-C132 WeakPolarHBondContact CB-SG 3.27Å; C90-C132 WeakPolarHBondContact SG-CA 3.35Å; C90-C132 WeakPolarHBondContact SG-CB 3.03Å; C90-C132 CovalentContact SG-SG 2.04Å; C90-C132 PolarHBondContact SG-SG 3.21Å
91P54Low58Low78 Ų7878.2 Ų78.251%0.50648%0.479SS..  trans-70.363.7-175.2-23.935.6000113.3V89 L93V89-P91 WeakPolarHBondContact O-CD 2.99Å; P91-L93 PolarHBondContact O-N 3.11Å
92T52.5Low58.5Low77 Ų7780.9 Ų80.947%0.47249%0.491SS..  trans-78.547175.458.30000110.3C90 M94 H104C90-T92 HydrophobicContact CB-CG2 4.18Å; C90-T92 PolarHBondContact O-N 3.42Å; C90-T92 PolarHBondContact O-OG1 2.76Å; T92-M94 PolarHBondContact O-N 2.94Å; T92-H104 HydrophobicContact CG2-CB 4.17Å
93L46Very low59Low163 Ų16372.2 Ų72.285%0.85345%0.446SS*.  trans-75.3-5.5171-86.2161.9000112.2P91P91-L93 PolarHBondContact O-N 3.11Å
94M47.1Very low59.7Low110 Ų11073 Ų7354%0.54244%0.439SS..  trans-97.5110.3167.9-59-145.7-57.700110.1T92 N96 V98T92-M94 PolarHBondContact O-N 2.94Å; M94-N96 PolarHBondContact O-N 2.99Å; M94-V98 HydrophobicContact CE-CB 4Å; M94-V98 HydrophobicContact CE-CG2 4.09Å
95T55.6Low60.3Low140 Ų14077.3 Ų77.386%0.85945%0.454SS*.SBendtrans-70.8-12.7172.541.10000113.5
96N65.3Low60.6Low116 Ų11676.8 Ų76.862%0.6245%0.452SS*.SBendtrans-110.5134173-73.9-38.1000110.6M94M94-N96 PolarHBondContact O-N 2.99Å
97P67.8Low61.3Low35 Ų3575.9 Ų75.923%0.22745%0.454CS..  trans-74.2134.3174.131.7-33.6000110.6A111 L121 W135P97-A111 HydrophobicContact CB-CB 4.02Å; P97-A111 HydrophobicContact CG-CB 3.39Å; P97-L121 VanDerWaalsContact C-CD1 3.47Å; P97-L121 HydrophobicContact CB-CD1 3.84Å; P97-L121 HydrophobicContact CG-CD1 4.32Å; P97-L121 WeakPolarHBondContact O-CD1 3.44Å; P97-W135 HydrophobicContact CB-CD2 3.87Å; P97-W135 VanDerWaalsContact CB-CE2 3.43Å; P97-W135 HydrophobicContact CB-CE3 4.36Å; P97-W135 HydrophobicContact CB-CG 4.37Å; P97-W135 HydrophobicContact CB-CH2 4.09Å; P97-W135 HydrophobicContact CB-CZ2 3.59Å; P97-W135 HydrophobicContact CB-CZ3 4.45Å
98V79.4Confident62.1Low74 Ų7472.2 Ų72.245%0.44844%0.435SS..  trans-142.4138.2179.8-176.30000107.6M94 G100 G101 W135M94-V98 HydrophobicContact CE-CB 4Å; M94-V98 HydrophobicContact CE-CG2 4.09Å; V98-G100 PolarHBondContact O-N 3.46Å; V98-G101 WeakPolarHBondContact O-CA 3.35Å; V98-G101 PolarHBondContact O-N 2.82Å; V98-W135 VanDerWaalsContact O-CB 3.28Å; V98-W135 WeakPolarHBondContact O-CB 3.39Å
99A79.6Confident62.9Low52 Ų5271.1 Ų71.143%0.4343%0.433SS..THydrogen-bonded Turntrans-54.5136.5176.700000111.5G101 L121 W135A99-G101 PolarHBondContact O-N 2.91Å; A99-L121 HydrophobicContact CB-CD2 3.9Å; A99-W135 CarbonylContact C-O 3.5Å; A99-W135 WeakPolarHBondContact CA-O 3.33Å
100G78.4Confident63.9Low55 Ų5568.1 Ų68.157%0.56741%0.413SS*.THydrogen-bonded Turntrans79.3-10.6-17200000115V98 W135V98-G100 PolarHBondContact O-N 3.46Å; G100-W135 PolarHBondContact N-O 3.32Å
101G78Confident64.7Low10 Ų1068.5 Ų68.510%0.10342%0.416CS..  trans-77.5151.5176.800000113.3V98 A99 I134 W135V98-G101 WeakPolarHBondContact O-CA 3.35Å; V98-G101 PolarHBondContact O-N 2.82Å; A99-G101 PolarHBondContact O-N 2.91Å; G101-I134 WeakPolarHBondContact O-CA 3Å; G101-W135 VanDerWaalsContact O-CD1 3.26Å; G101-W135 PolarHBondContact O-N 2.04Å
102N75.1Confident65.6Low76 Ų7668.4 Ų68.441%0.40642%0.416SS..EExtended strand (participates in β ladder)trans-65.1142.6176.3-68.5-17.7000112.1
103C68.3Low66.8Low2 Ų265.6 Ų65.61%0.01440%0.398CS..EExtended strand (participates in β ladder)trans-137.2155.417453.90000111.1A108 C123 G133 I134 W135C103-A108 HydrophobicContact CB-CB 4.03Å; C103-C123 HydrophobicContact CB-CB 3.84Å; C103-C123 WeakPolarHBondContact CB-SG 3.46Å; C103-C123 WeakPolarHBondContact SG-CA 3.33Å; C103-C123 WeakPolarHBondContact SG-CB 3.2Å; C103-C123 CovalentContact SG-SG 2.02Å; C103-C123 PolarHBondContact SG-SG 3.28Å; C103-G133 PolarHBondContact N-O 3.02Å; C103-G133 PolarHBondContact O-N 3.28Å; C103-G133 PolarHBondContact SG-O 2.81Å; C103-G133 VanDerWaalsContact SG-O 3.41Å; C103-I134 PolarHBondContact SG-N 3.35Å; C103-I134 VanDerWaalsContact SG-N 3.36Å; C103-W135 HydrophobicContact CB-CD2 3.98Å; C103-W135 HydrophobicContact CB-CG 4.18Å; C103-W135 HydrophobicContact CB-CZ2 4.01Å
104H68.1Low68Low58 Ų5863 Ų6327%0.26939%0.392SS..EExtended strand (participates in β ladder)trans-96.3108.8173.9-176.6-88.2000108.1C90 T92 S106 T107 A108 Q131C90-H104 HydrophobicContact CB-CB 4.38Å; C90-H104 VanDerWaalsContact SG-CD2 3.56Å; T92-H104 HydrophobicContact CG2-CB 4.17Å; H104-S106 VanDerWaalsContact C-N 3.34Å; H104-S106 PolarHBondContact CE1-OG 3.01Å; H104-S106 PolarHBondContact ND1-OG 2.77Å; H104-S106 PolarHBondContact O-N 2.03Å; H104-T107 PolarHBondContact ND1-OG1 2.13Å; H104-T107 PolarHBondContact O-N 2.91Å; H104-T107 VanDerWaalsContact O-N 3.08Å; H104-T107 PolarHBondContact O-OG1 3.37Å; H104-A108 VanDerWaalsContact O-CB 3.29Å; H104-A108 WeakPolarHBondContact O-CB 3.48Å; H104-A108 PolarHBondContact O-N 3.3Å; H104-Q131 CarbonylContact C-O 3.56Å; H104-Q131 WeakPolarHBondContact CA-O 3.24Å
105W67Low69.4Low101 Ų10162 Ų6238%0.38341%0.409SS..THydrogen-bonded Turntrans-59.2-39.6-160.1158-97.6000113.5T107 C123 P125 Q131W105-T107 VanDerWaalsContact C-N 3.3Å; W105-T107 PolarHBondContact O-N 3.05Å; W105-C123 WeakPolarHBondContact CZ3-O 3.5Å; W105-P125 HydrophobicContact CB-CB 4.49Å; W105-P125 HydrophobicContact CD2-CB 3.85Å; W105-P125 HydrophobicContact CD2-CG 4.1Å; W105-P125 HydrophobicContact CE3-CB 4.03Å; W105-P125 HydrophobicContact CE3-CG 4.02Å; W105-P125 HydrophobicContact CG-CB 4.07Å; W105-P125 HydrophobicContact CH2-CG 4.18Å; W105-P125 HydrophobicContact CZ2-CG 4.25Å; W105-P125 VanDerWaalsContact CZ3-CD 3.47Å; W105-P125 HydrophobicContact CZ3-CG 4.08Å; W105-Q131 PolarHBondContact N-O 2.95Å
106S57Low70.4Confident76 Ų7658.8 Ų58.853%0.53139%0.385SS..THydrogen-bonded Turntrans-77.1-9.4-178.557.50000115.1H104H104-S106 VanDerWaalsContact C-N 3.34Å; H104-S106 PolarHBondContact CE1-OG 3.01Å; H104-S106 PolarHBondContact ND1-OG 2.77Å; H104-S106 PolarHBondContact O-N 2.03Å
107T59.2Low70.7Confident90 Ų9057.2 Ų57.255%0.55238%0.383SS*.THydrogen-bonded Turntrans-122.3-15.7-177.355.40000113.8H104 W105 G109H104-T107 PolarHBondContact ND1-OG1 2.13Å; H104-T107 PolarHBondContact O-N 2.91Å; H104-T107 VanDerWaalsContact O-N 3.08Å; H104-T107 PolarHBondContact O-OG1 3.37Å; W105-T107 VanDerWaalsContact C-N 3.3Å; W105-T107 PolarHBondContact O-N 3.05Å; T107-G109 PolarHBondContact O-N 3.47Å; T107-G109 VanDerWaalsContact O-N 3.12Å
108A59.8Low71Confident27 Ų2759.5 Ų59.522%0.22339%0.394CS..  trans-74.795.5-178.900000112.5C103 H104 C123 W135C103-A108 HydrophobicContact CB-CB 4.03Å; H104-A108 VanDerWaalsContact O-CB 3.29Å; H104-A108 WeakPolarHBondContact O-CB 3.48Å; H104-A108 PolarHBondContact O-N 3.3Å; A108-C123 HydrophobicContact CB-CB 3.53Å; A108-W135 HydrophobicContact CB-CH2 3.65Å; A108-W135 HydrophobicContact CB-CZ2 3.93Å; A108-W135 HydrophobicContact CB-CZ3 4.27Å
109G60.5Low70.7Confident37 Ų3756.1 Ų56.138%0.38137%0.373SS..  trans-71.8162.7169.200000112.9T107 W135T107-G109 PolarHBondContact O-N 3.47Å; T107-G109 VanDerWaalsContact O-N 3.12Å; G109-W135 VanDerWaalsContact O-CH2 3.28Å; G109-W135 WeakPolarHBondContact O-CH2 3.23Å; G109-W135 WeakPolarHBondContact O-CZ3 3.32Å
110L71.5Confident70.7Confident49 Ų4954.6 Ų54.626%0.25736%0.357SS..  trans-61.6136.4178.5-54.7-178.1000111.5F120 L121 Q122 F146 I151 I181L110-F120 HydrophobicContact CB-CD2 4.44Å; L110-F120 HydrophobicContact CD1-CD2 4.19Å; L110-F120 HydrophobicContact CD1-CE2 4.11Å; L110-F120 HydrophobicContact CD2-CD2 3.97Å; L110-F120 HydrophobicContact CD2-CE2 3.97Å; L110-F120 HydrophobicContact CG-CD2 4.43Å; L110-L121 WeakPolarHBondContact CA-O 3.24Å; L110-Q122 HydrophobicContact CD2-CB 3.85Å; L110-Q122 HydrophobicContact CD2-CG 3.84Å; L110-F146 HydrophobicContact CB-CE2 3.89Å; L110-F146 HydrophobicContact CB-CZ 3.78Å; L110-F146 HydrophobicContact CD1-CE2 4.16Å; L110-I151 HydrophobicContact CB-CD1 4.04Å; L110-I151 HydrophobicContact CD1-CD1 4.39Å; L110-I181 HydrophobicContact CD1-CD1 4.09Å; L110-I181 HydrophobicContact CD1-CG1 4.46Å; L110-I181 HydrophobicContact CD1-CG2 3.64Å
111A68.3Low70.7Confident12 Ų1252.1 Ų52.110%0.09933%0.33CS..EExtended strand (participates in β ladder)trans-124.2150.2-178.700000112.1P97 F120 L121P97-A111 HydrophobicContact CB-CB 4.02Å; P97-A111 HydrophobicContact CG-CB 3.39Å; A111-F120 CarbonylContact O-C 3.44Å; A111-F120 WeakPolarHBondContact O-CA 2.98Å; A111-F120 WeakPolarHBondContact O-CB 3.45Å; A111-L121 HydrophobicContact CB-CB 4.35Å; A111-L121 PolarHBondContact N-O 3.02Å; A111-L121 VanDerWaalsContact N-O 3.1Å; A111-L121 PolarHBondContact O-N 3.01Å
112P72.1Confident70.6Confident77 Ų7754.8 Ų54.850%0.534%0.34SS..EExtended strand (participates in β ladder)trans-71.1143.117630.2-34.1000110.5F146P112-F146 HydrophobicContact CB-CD1 4.01Å; P112-F146 HydrophobicContact CB-CE1 4.03Å
113V77.8Confident70.4Confident17 Ų1751.4 Ų51.410%0.10332%0.322CS..EExtended strand (participates in β ladder)trans-78.4127.1169-171.80000109G115 M116 L121 Q137V113-G115 PolarHBondContact O-N 3.07Å; V113-G115 VanDerWaalsContact O-N 3.13Å; V113-M116 HydrophobicContact CB-CB 4.25Å; V113-M116 HydrophobicContact CB-CE 4.39Å; V113-M116 HydrophobicContact CG1-CB 4.43Å; V113-M116 HydrophobicContact CG1-CE 3.55Å; V113-M116 PolarHBondContact O-N 3.43Å; V113-M116 VanDerWaalsContact O-N 3.16Å; V113-L121 HydrophobicContact CG2-CD2 3.85Å; V113-L121 HydrophobicContact CG2-CG 3.9Å; V113-Q137 HydrophobicContact CG2-CG 4.12Å
114P73Confident70.8Confident110 Ų11054.8 Ų54.871%0.71434%0.34SS*.THydrogen-bonded Turntrans-55.4120.2174.9-26.435.8000111.6
115G74.7Confident70.7Confident87 Ų8754.3 Ų54.390%0.89734%0.342SS*.THydrogen-bonded Turntrans85.2-8.1178.600000116.7V113V113-G115 PolarHBondContact O-N 3.07Å; V113-G115 VanDerWaalsContact O-N 3.13Å
116M77Confident70.8Confident74 Ų7453.3 Ų53.337%0.36535%0.347SS..EExtended strand (participates in β ladder)trans-124.594.8-179.9-69.9-174.4-7000111.6V113 N118 S119 Q137V113-M116 HydrophobicContact CB-CB 4.25Å; V113-M116 HydrophobicContact CB-CE 4.39Å; V113-M116 HydrophobicContact CG1-CB 4.43Å; V113-M116 HydrophobicContact CG1-CE 3.55Å; V113-M116 PolarHBondContact O-N 3.43Å; V113-M116 VanDerWaalsContact O-N 3.16Å; M116-N118 PolarHBondContact O-N 3.32Å; M116-S119 PolarHBondContact O-N 3.28Å; M116-S119 VanDerWaalsContact O-O 3.12Å; M116-Q137 VanDerWaalsContact CE-NE2 3.25Å; M116-Q137 VanDerWaalsContact CE-OE1 3.31Å
117S72.3Confident70.9Confident83 Ų8351.7 Ų51.758%0.5833%0.334SS*.EExtended strand (participates in β ladder)trans-68.8-20.2179.154.70000114S119 T145 F146S117-S119 VanDerWaalsContact C-N 3.29Å; S117-T145 CarbonylContact O-C 3.59Å; S117-T145 WeakPolarHBondContact O-CA 3.47Å; S117-T145 WeakPolarHBondContact O-CB 3.03Å; S117-F146 PolarHBondContact O-N 3.02Å
118N73.9Confident70.5Confident83 Ų8353.5 Ų53.544%0.44435%0.347SS..EExtended strand (participates in β ladder)trans-89.718.7173.467.4-30.2000112.7M116 C140M116-N118 PolarHBondContact O-N 3.32Å; N118-C140 PolarHBondContact O-N 3.08Å
119S73.5Confident70.2Confident3 Ų358.2 Ų58.22%0.02137%0.369CS..EExtended strand (participates in β ladder)trans-147.9153.6178.1-70.30000112.7M116 S117 Q137 M138M116-S119 PolarHBondContact O-N 3.28Å; M116-S119 VanDerWaalsContact O-O 3.12Å; S117-S119 VanDerWaalsContact C-N 3.29Å; S119-Q137 PolarHBondContact OG-NE2 2.73Å; S119-M138 CarbonylContact C-O 3.6Å; S119-M138 VanDerWaalsContact CA-O 3.24Å; S119-M138 WeakPolarHBondContact CA-O 3.44Å
120F79.3Confident70Confident20 Ų2059.8 Ų59.89%0.08837%0.368CS..EExtended strand (participates in β ladder)trans-134.7157.4174.761.3-86.4000111.4L110 A111 Q122 M138 F146 I181L110-F120 HydrophobicContact CB-CD2 4.44Å; L110-F120 HydrophobicContact CD1-CD2 4.19Å; L110-F120 HydrophobicContact CD1-CE2 4.11Å; L110-F120 HydrophobicContact CD2-CD2 3.97Å; L110-F120 HydrophobicContact CD2-CE2 3.97Å; L110-F120 HydrophobicContact CG-CD2 4.43Å; A111-F120 CarbonylContact O-C 3.44Å; A111-F120 WeakPolarHBondContact O-CA 2.98Å; A111-F120 WeakPolarHBondContact O-CB 3.45Å; F120-Q122 HydrophobicContact CD2-CB 4.38Å; F120-Q122 HydrophobicContact CE2-CB 4.22Å; F120-M138 HydrophobicContact CD1-CB 4.14Å; F120-M138 HydrophobicContact CD2-CB 3.9Å; F120-M138 HydrophobicContact CD2-CG 4.25Å; F120-M138 HydrophobicContact CE1-CB 3.76Å; F120-M138 HydrophobicContact CE2-CB 3.51Å; F120-M138 HydrophobicContact CE2-CG 3.76Å; F120-M138 HydrophobicContact CG-CB 4.2Å; F120-M138 HydrophobicContact CZ-CB 3.44Å; F120-M138 VanDerWaalsContact CZ-CB 3.44Å; F120-M138 HydrophobicContact CZ-CG 4.08Å; F120-M138 PolarHBondContact N-O 3.35Å; F120-M138 PolarHBondContact O-N 3.09Å; F120-F146 HydrophobicContact CB-CB 4.16Å; F120-F146 HydrophobicContact CB-CD1 3.89Å; F120-F146 HydrophobicContact CB-CD2 3.51Å; F120-F146 HydrophobicContact CB-CE1 4.1Å; F120-F146 HydrophobicContact CB-CE2 3.73Å; F120-F146 HydrophobicContact CB-CG 3.59Å; F120-F146 HydrophobicContact CB-CZ 4.03Å; F120-F146 HydrophobicContact CD1-CB 4.46Å; F120-F146 AromaticContact CD1-CD2 3.93Å; F120-F146 HydrophobicContact CD1-CD2 3.93Å; F120-F146 HydrophobicContact CD1-CG 4.41Å; F120-F146 AromaticContact CG-CD2 3.82Å; F120-F146 HydrophobicContact CG-CD2 3.82Å; F120-F146 HydrophobicContact CG-CE2 4.06Å; F120-F146 HydrophobicContact CG-CG 4.31Å; F120-I181 HydrophobicContact CE1-CG2 4.49Å
121L77.5Confident69.6Low2 Ų259.7 Ų59.71%0.0137%0.367CS..EExtended strand (participates in β ladder)trans-93.1130.5171.1-61.1177.8000109.4P97 A99 L110 A111 V113 W135 S136 Q137P97-L121 VanDerWaalsContact C-CD1 3.47Å; P97-L121 HydrophobicContact CB-CD1 3.84Å; P97-L121 HydrophobicContact CG-CD1 4.32Å; P97-L121 WeakPolarHBondContact O-CD1 3.44Å; A99-L121 HydrophobicContact CB-CD2 3.9Å; L110-L121 WeakPolarHBondContact CA-O 3.24Å; A111-L121 HydrophobicContact CB-CB 4.35Å; A111-L121 PolarHBondContact N-O 3.02Å; A111-L121 VanDerWaalsContact N-O 3.1Å; A111-L121 PolarHBondContact O-N 3.01Å; V113-L121 HydrophobicContact CG2-CD2 3.85Å; V113-L121 HydrophobicContact CG2-CG 3.9Å; L121-W135 HydrophobicContact CB-CD2 4.42Å; L121-W135 HydrophobicContact CB-CE3 3.75Å; L121-W135 HydrophobicContact CB-CZ3 4.28Å; L121-S136 WeakPolarHBondContact CA-O 3.38Å; L121-Q137 HydrophobicContact CD2-CB 4.32Å
122Q77.8Confident69.4Low67 Ų6760 Ų6031%0.31337%0.368SS..EExtended strand (participates in β ladder)trans-123.9133.9173.4-179.5172.4-5.100108.8L110 F120 S136 M138L110-Q122 HydrophobicContact CD2-CB 3.85Å; L110-Q122 HydrophobicContact CD2-CG 3.84Å; F120-Q122 HydrophobicContact CD2-CB 4.38Å; F120-Q122 HydrophobicContact CE2-CB 4.22Å; Q122-S136 PolarHBondContact N-O 3.04Å; Q122-S136 PolarHBondContact O-N 3.03Å; Q122-M138 HydrophobicContact CB-CG 3.78Å
123C70.7Confident69.4Low4 Ų456.3 Ų56.33%0.02734%0.344CS..EExtended strand (participates in β ladder)trans-70.5134.9171.3-170.20000109.6C103 W105 A108 W135C103-C123 HydrophobicContact CB-CB 3.84Å; C103-C123 WeakPolarHBondContact CB-SG 3.46Å; C103-C123 WeakPolarHBondContact SG-CA 3.33Å; C103-C123 WeakPolarHBondContact SG-CB 3.2Å; C103-C123 CovalentContact SG-SG 2.02Å; C103-C123 PolarHBondContact SG-SG 3.28Å; W105-C123 WeakPolarHBondContact CZ3-O 3.5Å; A108-C123 HydrophobicContact CB-CB 3.53Å; C123-W135 HydrophobicContact CB-CE3 4.32Å; C123-W135 HydrophobicContact CB-CZ3 4.35Å
124I75.3Confident69.3Low74 Ų7458.7 Ų58.738%0.37936%0.355SS..EExtended strand (participates in β ladder)trans-119132.2174.5-61.8-171.7000107.8G133 I134I124-G133 CarbonylContact O-C 3.6Å; I124-G133 WeakPolarHBondContact O-CA 3.4Å; I124-I134 PolarHBondContact N-O 2.93Å; I124-I134 PolarHBondContact O-N 3.11Å
125P67Low69.6Low47 Ų4754.8 Ų54.831%0.30533%0.326SS..EExtended strand (participates in β ladder)trans-75.7138.8-170.730.8-28.1000110.7W105W105-P125 HydrophobicContact CB-CB 4.49Å; W105-P125 HydrophobicContact CD2-CB 3.85Å; W105-P125 HydrophobicContact CD2-CG 4.1Å; W105-P125 HydrophobicContact CE3-CB 4.03Å; W105-P125 HydrophobicContact CE3-CG 4.02Å; W105-P125 HydrophobicContact CG-CB 4.07Å; W105-P125 HydrophobicContact CH2-CG 4.18Å; W105-P125 HydrophobicContact CZ2-CG 4.25Å; W105-P125 VanDerWaalsContact CZ3-CD 3.47Å; W105-P125 HydrophobicContact CZ3-CG 4.08Å
126T68.5Low69.8Low80 Ų8052.8 Ų52.849%0.49130%0.299SS..  trans-124.33.4-17755.50000113.1C132 G133 I134T126-C132 PolarHBondContact N-O 3.39Å; T126-C132 PolarHBondContact OG1-O 2.04Å; T126-G133 WeakPolarHBondContact OG1-CA 2.95Å; T126-I134 HydrophobicContact CG2-CB 4.17Å; T126-I134 HydrophobicContact CG2-CD1 3.94Å; T126-I134 HydrophobicContact CG2-CG1 3.83Å
127T59.3Low70.1Confident43 Ų4352.8 Ų52.826%0.26430%0.298SS..SBendtrans-125.7138.6-178.350.70000110.6D129 N130 Q131 C132T127-D129 PolarHBondContact O-N 3.5Å; T127-N130 PolarHBondContact O-N 3.01Å; T127-Q131 PolarHBondContact OG1-N 2.89Å; T127-C132 HydrophobicContact CG2-CB 3.95Å; T127-C132 PolarHBondContact N-O 3.1Å; T127-C132 PolarHBondContact OG1-N 2.92Å; T127-C132 PolarHBondContact OG1-O 2.03Å
128P50.6Low70.3Confident128 Ų12852.1 Ų52.183%0.83129%0.286SS*.THydrogen-bonded Turntrans-57.8-29.9-179.4-27.435.9000114.6N130P128-N130 PolarHBondContact O-N 2.8Å
129D54.5Low70.4Confident126 Ų12652.4 Ų52.467%0.67430%0.295SS*.THydrogen-bonded Turntrans-79.81.1176.7-63.4-63.9000114T127 Q131T127-D129 PolarHBondContact O-N 3.5Å; D129-Q131 HydrophobicContact CB-CG 4.23Å; D129-Q131 PolarHBondContact O-N 2.96Å; D129-Q131 VanDerWaalsContact O-N 3.13Å
130N56.8Low70Confident69 Ų6952.9 Ų52.937%0.36930%0.298SS..SBendtrans53.727.5-177.4-65.6-56000114.6T127 P128T127-N130 PolarHBondContact O-N 3.01Å; P128-N130 PolarHBondContact O-N 2.8Å
131Q61.7Low69.3Low48 Ų4856.1 Ų56.122%0.22432%0.321CS..SBendtrans-82.7-50.2175.5-64.7-169.862.900110.7Q86 C90 H104 W105 T127 D129Q86-Q131 PolarHBondContact O-NE2 2.81Å; C90-Q131 VanDerWaalsContact SG-C 3.53Å; C90-Q131 PolarHBondContact SG-O 3.32Å; C90-Q131 VanDerWaalsContact SG-O 3.41Å; H104-Q131 CarbonylContact C-O 3.56Å; H104-Q131 WeakPolarHBondContact CA-O 3.24Å; W105-Q131 PolarHBondContact N-O 2.95Å; T127-Q131 PolarHBondContact OG1-N 2.89Å; D129-Q131 HydrophobicContact CB-CG 4.23Å; D129-Q131 PolarHBondContact O-N 2.96Å; D129-Q131 VanDerWaalsContact O-N 3.13Å
132C64.2Low68.6Low18 Ų1865.6 Ų65.612%0.12237%0.365CS..EExtended strand (participates in β ladder)trans-110.6149.9-177.4-47.40000112.8C90 T126 T127C90-C132 WeakPolarHBondContact CA-SG 2.97Å; C90-C132 HydrophobicContact CB-CB 3.94Å; C90-C132 WeakPolarHBondContact CB-SG 3.27Å; C90-C132 WeakPolarHBondContact SG-CA 3.35Å; C90-C132 WeakPolarHBondContact SG-CB 3.03Å; C90-C132 CovalentContact SG-SG 2.04Å; C90-C132 PolarHBondContact SG-SG 3.21Å; T126-C132 PolarHBondContact N-O 3.39Å; T126-C132 PolarHBondContact OG1-O 2.04Å; T127-C132 HydrophobicContact CG2-CB 3.95Å; T127-C132 PolarHBondContact N-O 3.1Å; T127-C132 PolarHBondContact OG1-N 2.92Å; T127-C132 PolarHBondContact OG1-O 2.03Å
133G71.8Confident67.7Low0 Ų064.3 Ų64.30%037%0.37CS..EExtended strand (participates in β ladder)trans-144.6-175.2174.900000112.5C103 I124 T126C103-G133 PolarHBondContact N-O 3.02Å; C103-G133 PolarHBondContact O-N 3.28Å; C103-G133 PolarHBondContact SG-O 2.81Å; C103-G133 VanDerWaalsContact SG-O 3.41Å; I124-G133 CarbonylContact O-C 3.6Å; I124-G133 WeakPolarHBondContact O-CA 3.4Å; T126-G133 WeakPolarHBondContact OG1-CA 2.95Å
134I76.9Confident67.3Low66 Ų6665.2 Ų65.234%0.33838%0.375SS..EExtended strand (participates in β ladder)trans-122.6139.7173.7-68175.8000109.5G101 C103 I124 T126 S136G101-I134 WeakPolarHBondContact O-CA 3Å; C103-I134 PolarHBondContact SG-N 3.35Å; C103-I134 VanDerWaalsContact SG-N 3.36Å; I124-I134 PolarHBondContact N-O 2.93Å; I124-I134 PolarHBondContact O-N 3.11Å; T126-I134 HydrophobicContact CG2-CB 4.17Å; T126-I134 HydrophobicContact CG2-CD1 3.94Å; T126-I134 HydrophobicContact CG2-CG1 3.83Å; I134-S136 PolarHBondContact O-N 2.85Å
135W78.2Confident66.9Low29 Ų2963.3 Ų63.311%0.1137%0.367CS..EExtended strand (participates in β ladder)trans-67118.2171.1-69.9112.8000110.6P97 V98 A99 G100 G101 C103 A108 G109 L121 C123P97-W135 HydrophobicContact CB-CD2 3.87Å; P97-W135 VanDerWaalsContact CB-CE2 3.43Å; P97-W135 HydrophobicContact CB-CE3 4.36Å; P97-W135 HydrophobicContact CB-CG 4.37Å; P97-W135 HydrophobicContact CB-CH2 4.09Å; P97-W135 HydrophobicContact CB-CZ2 3.59Å; P97-W135 HydrophobicContact CB-CZ3 4.45Å; V98-W135 VanDerWaalsContact O-CB 3.28Å; V98-W135 WeakPolarHBondContact O-CB 3.39Å; A99-W135 CarbonylContact C-O 3.5Å; A99-W135 WeakPolarHBondContact CA-O 3.33Å; G100-W135 PolarHBondContact N-O 3.32Å; G101-W135 VanDerWaalsContact O-CD1 3.26Å; G101-W135 PolarHBondContact O-N 2.04Å; C103-W135 HydrophobicContact CB-CD2 3.98Å; C103-W135 HydrophobicContact CB-CG 4.18Å; C103-W135 HydrophobicContact CB-CZ2 4.01Å; A108-W135 HydrophobicContact CB-CH2 3.65Å; A108-W135 HydrophobicContact CB-CZ2 3.93Å; A108-W135 HydrophobicContact CB-CZ3 4.27Å; G109-W135 VanDerWaalsContact O-CH2 3.28Å; G109-W135 WeakPolarHBondContact O-CH2 3.23Å; G109-W135 WeakPolarHBondContact O-CZ3 3.32Å; L121-W135 HydrophobicContact CB-CD2 4.42Å; L121-W135 HydrophobicContact CB-CE3 3.75Å; L121-W135 HydrophobicContact CB-CZ3 4.28Å; C123-W135 HydrophobicContact CB-CE3 4.32Å; C123-W135 HydrophobicContact CB-CZ3 4.35Å
136S79.5Confident66.9Low45 Ų4561.9 Ų61.932%0.31536%0.356SS..EExtended strand (participates in β ladder)trans-104.7150.7169.4-168.10000110.8L121 Q122 I134L121-S136 WeakPolarHBondContact CA-O 3.38Å; Q122-S136 PolarHBondContact N-O 3.04Å; Q122-S136 PolarHBondContact O-N 3.03Å; I134-S136 PolarHBondContact O-N 2.85Å
137Q83Confident66.8Low74 Ų7462 Ų6235%0.34635%0.351SS..EExtended strand (participates in β ladder)trans-86.4129.4171.5176173.1-17.300110.2V113 M116 S119 L121V113-Q137 HydrophobicContact CG2-CG 4.12Å; M116-Q137 VanDerWaalsContact CE-NE2 3.25Å; M116-Q137 VanDerWaalsContact CE-OE1 3.31Å; S119-Q137 PolarHBondContact OG-NE2 2.73Å; L121-Q137 HydrophobicContact CD2-CB 4.32Å
138M76.2Confident66.9Low68 Ų6861.9 Ų61.934%0.33536%0.355SS..EExtended strand (participates in β ladder)trans-115.8129.5176.1-56.2-61.4-73.500109S119 F120 Q122S119-M138 CarbonylContact C-O 3.6Å; S119-M138 VanDerWaalsContact CA-O 3.24Å; S119-M138 WeakPolarHBondContact CA-O 3.44Å; F120-M138 HydrophobicContact CD1-CB 4.14Å; F120-M138 HydrophobicContact CD2-CB 3.9Å; F120-M138 HydrophobicContact CD2-CG 4.25Å; F120-M138 HydrophobicContact CE1-CB 3.76Å; F120-M138 HydrophobicContact CE2-CB 3.51Å; F120-M138 HydrophobicContact CE2-CG 3.76Å; F120-M138 HydrophobicContact CG-CB 4.2Å; F120-M138 HydrophobicContact CZ-CB 3.44Å; F120-M138 VanDerWaalsContact CZ-CB 3.44Å; F120-M138 HydrophobicContact CZ-CG 4.08Å; F120-M138 PolarHBondContact N-O 3.35Å; F120-M138 PolarHBondContact O-N 3.09Å; Q122-M138 HydrophobicContact CB-CG 3.78Å
139S76.6Confident67Low90 Ų9058.7 Ų58.763%0.62934%0.335SS*.EExtended strand (participates in β ladder)trans-82.4139.4176.3-58.80000111.4
140C64.5Low66.7Low13 Ų1355.9 Ų55.99%0.08832%0.32CS..PPolyproline II helixtrans-74.2151.4164.4-74.60000110.9N118 F146 C182N118-C140 PolarHBondContact O-N 3.08Å; C140-F146 PolarHBondContact SG-N 3.45Å; C140-C182 WeakPolarHBondContact CA-SG 3.42Å; C140-C182 HydrophobicContact CB-CB 3.62Å; C140-C182 WeakPolarHBondContact CB-SG 3.46Å; C140-C182 WeakPolarHBondContact SG-CB 3.45Å; C140-C182 CovalentContact SG-SG 2.04Å; C140-C182 PolarHBondContact SG-SG 2.79Å
141P64.8Low66.3Low88 Ų8856 Ų5657%0.57132%0.319SS*.PPolyproline II helixtrans-54.6151168.1-25.634.6000112.8T144P141-T144 WeakPolarHBondContact CD-OG1 2.97Å; P141-T144 PolarHBondContact O-N 3.4Å; P141-T144 PolarHBondContact O-OG1 2.76Å
142E62.1Low65Low201 Ų20161.7 Ų61.794%0.93934%0.344SS*.THydrogen-bonded Turntrans-55.1141.5178.3-63.2-166.7149.200112.1T144E142-T144 PolarHBondContact O-N 3.22Å
143G59.4Low63.4Low39 Ų3964.7 Ų64.740%0.40236%0.361SS..THydrogen-bonded Turntrans76.9-3.1-174.200000115.4
144T63.1Low61.4Low24 Ų2472.4 Ų72.415%0.14740%0.395CS..EExtended strand (participates in β ladder)trans-116.1152.9179.271.60000113.6P141 E142 C182 V183 T184P141-T144 WeakPolarHBondContact CD-OG1 2.97Å; P141-T144 PolarHBondContact O-N 3.4Å; P141-T144 PolarHBondContact O-OG1 2.76Å; E142-T144 PolarHBondContact O-N 3.22Å; T144-C182 WeakPolarHBondContact OG1-CB 3.39Å; T144-V183 CarbonylContact C-O 3.51Å; T144-V183 WeakPolarHBondContact CA-O 3.36Å; T144-V183 VanDerWaalsContact CB-O 3.3Å; T144-V183 WeakPolarHBondContact CB-O 3.36Å; T144-T184 HydrophobicContact CG2-CG2 4.34Å
145T66.8Low59.1Low33 Ų3378.5 Ų78.520%0.20242%0.419CS..EExtended strand (participates in β ladder)trans-129.3143.9179.752.10000111.3S117 C182 V183 V185S117-T145 CarbonylContact O-C 3.59Å; S117-T145 WeakPolarHBondContact O-CA 3.47Å; S117-T145 WeakPolarHBondContact O-CB 3.03Å; T145-C182 WeakPolarHBondContact O-CA 3.45Å; T145-V183 PolarHBondContact N-O 3.35Å; T145-V183 PolarHBondContact O-N 2.03Å; T145-V185 HydrophobicContact CG2-CG2 3.99Å
146F67.4Low56.8Low18 Ų1880.6 Ų80.68%0.07944%0.438CS..EExtended strand (participates in β ladder)trans-72.6125.3176.3175.7-105.2000110.9L110 P112 S117 F120 C140 A148 I151 I181L110-F146 HydrophobicContact CB-CE2 3.89Å; L110-F146 HydrophobicContact CB-CZ 3.78Å; L110-F146 HydrophobicContact CD1-CE2 4.16Å; P112-F146 HydrophobicContact CB-CD1 4.01Å; P112-F146 HydrophobicContact CB-CE1 4.03Å; S117-F146 PolarHBondContact O-N 3.02Å; F120-F146 HydrophobicContact CB-CB 4.16Å; F120-F146 HydrophobicContact CB-CD1 3.89Å; F120-F146 HydrophobicContact CB-CD2 3.51Å; F120-F146 HydrophobicContact CB-CE1 4.1Å; F120-F146 HydrophobicContact CB-CE2 3.73Å; F120-F146 HydrophobicContact CB-CG 3.59Å; F120-F146 HydrophobicContact CB-CZ 4.03Å; F120-F146 HydrophobicContact CD1-CB 4.46Å; F120-F146 AromaticContact CD1-CD2 3.93Å; F120-F146 HydrophobicContact CD1-CD2 3.93Å; F120-F146 HydrophobicContact CD1-CG 4.41Å; F120-F146 AromaticContact CG-CD2 3.82Å; F120-F146 HydrophobicContact CG-CD2 3.82Å; F120-F146 HydrophobicContact CG-CE2 4.06Å; F120-F146 HydrophobicContact CG-CG 4.31Å; C140-F146 PolarHBondContact SG-N 3.45Å; F146-A148 HydrophobicContact CE1-CB 3.76Å; F146-A148 HydrophobicContact CZ-CB 4.17Å; F146-I151 HydrophobicContact CE2-CD1 3.9Å; F146-I151 HydrophobicContact CZ-CD1 3.81Å; F146-I181 HydrophobicContact CD2-CG2 3.79Å; F146-I181 HydrophobicContact CE2-CG2 3.79Å
147Q65.6Low54.3Low81 Ų8184.9 Ų84.938%0.37946%0.458SS..  trans-124.289.7-178.7-147.5-17115.600111.7S149 L150 V183Q147-S149 WeakPolarHBondContact CG-OG 3.28Å; Q147-S149 PolarHBondContact O-N 3.45Å; Q147-L150 HydrophobicContact CB-CD1 4.03Å; Q147-L150 HydrophobicContact CB-CG 4.26Å; Q147-L150 PolarHBondContact O-N 3.34Å; Q147-V183 HydrophobicContact CB-CG2 3.92Å
148A60.3Low51.8Low42 Ų4286.8 Ų86.835%0.34748%0.477SS..THydrogen-bonded Turntrans-54.7-22-176.600000115.2F146F146-A148 HydrophobicContact CE1-CB 3.76Å; F146-A148 HydrophobicContact CZ-CB 4.17Å
149S54.5Low49.7Very low60 Ų6091.7 Ų91.742%0.4250%0.499SS..THydrogen-bonded Turntrans-65.2-36.7174.748.40000112.9Q147 I151 K152 T153Q147-S149 WeakPolarHBondContact CG-OG 3.28Å; Q147-S149 PolarHBondContact O-N 3.45Å; S149-I151 PolarHBondContact O-N 3.3Å; S149-K152 PolarHBondContact O-N 3.07Å; S149-T153 WeakPolarHBondContact O-CG2 3.46Å; S149-T153 PolarHBondContact O-N 2.91Å; S149-T153 PolarHBondContact O-OG1 3.41Å
150L47.7Very low47.6Very low68 Ų6895.2 Ų95.236%0.35651%0.509SS..Hα-helixtrans-66.5-24.4-177.2-66176.1000113.3Q147 K152 T153 V183Q147-L150 HydrophobicContact CB-CD1 4.03Å; Q147-L150 HydrophobicContact CB-CG 4.26Å; Q147-L150 PolarHBondContact O-N 3.34Å; L150-K152 PolarHBondContact O-N 3.36Å; L150-T153 WeakPolarHBondContact CA-OG1 3.05Å; L150-V183 HydrophobicContact CD1-CB 4.25Å; L150-V183 HydrophobicContact CD1-CG1 3.3Å; L150-V183 HydrophobicContact CD1-CG2 3.93Å
151I48.2Very low45.9Very low70 Ų70102.1 Ų102.136%0.35955%0.545SS..Hα-helixtrans-64.3-18.9174.5-54.1178.1000111.2L110 F146 S149L110-I151 HydrophobicContact CB-CD1 4.04Å; L110-I151 HydrophobicContact CD1-CD1 4.39Å; F146-I151 HydrophobicContact CE2-CD1 3.9Å; F146-I151 HydrophobicContact CZ-CD1 3.81Å; S149-I151 PolarHBondContact O-N 3.3Å
152K34.5Very low44.2Very low169 Ų169102 Ų10274%0.73555%0.546SS*.Hα-helixtrans-111.3-23.2179.8-65-174.4177.6-1780114.9S149 L150 S156S149-K152 PolarHBondContact O-N 3.07Å; L150-K152 PolarHBondContact O-N 3.36Å; K152-S156 PolarHBondContact O-OG 2.96Å
153T31.3Very low42.5Very low80 Ų80102.5 Ų102.549%0.49154%0.541SS..Hα-helixtrans-92.7-7.8-164.4510000116.5S149 L150 F155S149-T153 WeakPolarHBondContact O-CG2 3.46Å; S149-T153 PolarHBondContact O-N 2.91Å; S149-T153 PolarHBondContact O-OG1 3.41Å; L150-T153 WeakPolarHBondContact CA-OG1 3.05Å; T153-F155 VanDerWaalsContact C-N 3.28Å; T153-F155 PolarHBondContact O-N 3.11Å
154K28.4Very low41Very low163 Ų163108.5 Ų108.571%0.70956%0.563SS**THydrogen-bonded Turntrans-81.6-2.2172.6-121.8-178.8-176.2-178.70114.5
155F29.8Very low39.4Very low194 Ų194113.9 Ų113.985%0.85160%0.596SS**THydrogen-bonded Turntrans-1198.7178.6-85.1-81.7000114.2T153T153-F155 VanDerWaalsContact C-N 3.28Å; T153-F155 PolarHBondContact O-N 3.11Å
156S29.1Very low37.6Very low72 Ų72119 Ų11950%0.50362%0.62SS.*  trans-129.293.2-17533.30000112.2K152K152-S156 PolarHBondContact O-OG 2.96Å
157N27.1Very low35.7Very low136 Ų136124.3 Ų124.373%0.72766%0.657SS**  trans-72.8133.4165.6-168.137.1000109E159N157-E159 VanDerWaalsContact C-N 3.34Å; N157-E159 PolarHBondContact O-N 3.38Å
158P30.3Very low34Very low114 Ų114128.9 Ų128.974%0.7468%0.678SS**THydrogen-bonded Turntrans-76.23.5-154.8-21.835.9000118.9
159E33.1Very low32.6Very low171 Ų171134.5 Ų134.580%0.79970%0.701SS**THydrogen-bonded Turntrans-83.6-17.6-161.2-68.4-165.2122.900117N157N157-E159 VanDerWaalsContact C-N 3.34Å; N157-E159 PolarHBondContact O-N 3.38Å
160I31.2Very low31.4Very low163 Ų163136 Ų13684%0.83671%0.705SS**  trans-124.896.7-175.6-53.4-177.3000111.3
161N28.4Very low30.5Very low158 Ų158137.2 Ų137.285%0.84572%0.719SS**  trans-110.299.2178.7-143.4-9.8000109.5
162S29.4Very low29.6Very low85 Ų85138.7 Ų138.759%0.59473%0.726SS**  trans167.5154.2150.448.70000112.5
163Y27Very low29.4Very low213 Ų213136.7 Ų136.784%0.83572%0.718SS**  trans56.590.7171.7-51.5-77.5000117.9
164L27.4Very low29.2Very low164 Ų164137.1 Ų137.186%0.85972%0.717SS**  168.8148.2116.6-88.7159.6000111.4
165T29.5Very low29.3Very low138 Ų138134.1 Ų134.185%0.84771%0.708SS**  trans-124.7103.2-177.150.70000111.3
166I29.4Very low29.3Very low140 Ų140132.8 Ų132.872%0.71870%0.704SS**  trans-140.7131.5173.8-51.9-179.7000108.9
167P27.6Very low29.2Very low129 Ų129134 Ų13484%0.83871%0.712SS**  trans-108.890.6-170.338-30.5000114.4
168E30.2Very low29.3Very low178 Ų178134.4 Ų134.483%0.83272%0.715SS**  trans-151.454.1-173.9-141.5167.3-134.600115
169L30Very low29.7Very low159 Ų159132.9 Ų132.983%0.83270%0.7SS**  trans-130.15.3-167.2-99.1169.3000118.8
170N30.2Very low30.3Very low92 Ų92131 Ų13149%0.49269%0.692SS.*  trans-95.616.1-170.5-74.1-2.6000116.2I172N170-I172 PolarHBondContact O-N 3.22Å
171S28.3Very low31.6Very low93 Ų93126 Ų12665%0.6567%0.665SS**  trans-91.613.1-168.957.90000117
172I29.1Very low33.1Very low101 Ų101119.3 Ų119.352%0.51863%0.631SS.*  trans-135.598.6170.2-54.889.4000110.6N170 I175N170-I172 PolarHBondContact O-N 3.22Å; I172-I175 HydrophobicContact CG2-CD1 4.26Å; I172-I175 HydrophobicContact CG2-CG1 4.2Å
173F29.9Very low34.2Very low128 Ų128116.2 Ų116.256%0.56161%0.609SS**  trans-14470.9164.9-92.1-74.4000111.9L179F173-L179 HydrophobicContact CE1-CD2 3.76Å; F173-L179 HydrophobicContact CZ-CD2 4.26Å
174N28.1Very low35.5Very low88 Ų88110.3 Ų110.347%0.47160%0.595SS.*  trans-14051.6152.1-164.521.8000109.9Q176N174-Q176 PolarHBondContact O-N 3.17Å
175I30.8Very low36.7Very low101 Ų101104.8 Ų104.852%0.51857%0.568SS.*  trans-85.498.2176.2-57.7176.8000107.4I172I172-I175 HydrophobicContact CG2-CD1 4.26Å; I172-I175 HydrophobicContact CG2-CG1 4.2Å
176Q29.5Very low37.4Very low165 Ų165105.4 Ų105.477%0.77157%0.566SS**  trans-67.1149.4158.6-75.4-174.1-74.300109.3N174N174-Q176 PolarHBondContact O-N 3.17Å
177S27.1Very low38.3Very low97 Ų97100.2 Ų100.268%0.67854%0.541SS*.SBendtrans68.6123.2-16962.60000116.6L179S177-L179 PolarHBondContact O-N 2.82Å
178D29.8Very low39.4Very low145 Ų145102 Ų10278%0.77554%0.538SS*.SBendtrans67.128.1154.5-57.7-1.9000121
179L38.5Very low40.6Very low83 Ų8398 Ų9844%0.43552%0.522SS..  trans-109.694.4156.4-126.277.9000112.2F173 S177 I181F173-L179 HydrophobicContact CE1-CD2 3.76Å; F173-L179 HydrophobicContact CZ-CD2 4.26Å; S177-L179 PolarHBondContact O-N 2.82Å; L179-I181 PolarHBondContact O-N 2.88Å
180Q44.5Very low42.3Very low132 Ų13292.9 Ų92.962%0.61750%0.498SS*.  trans-72.589.3172.2-75-174.8-9.500111.1C182 V183Q180-C182 VanDerWaalsContact C-N 3.32Å; Q180-V183 HydrophobicContact CB-CG1 4.02Å
181I58.5Low44.1Very low56 Ų5688.8 Ų88.829%0.28748%0.476SS..SBendtrans-64.9-38.4172.8-68.6165.3000111L110 F120 F146 L179L110-I181 HydrophobicContact CD1-CD1 4.09Å; L110-I181 HydrophobicContact CD1-CG1 4.46Å; L110-I181 HydrophobicContact CD1-CG2 3.64Å; F120-I181 HydrophobicContact CE1-CG2 4.49Å; F146-I181 HydrophobicContact CD2-CG2 3.79Å; F146-I181 HydrophobicContact CE2-CG2 3.79Å; L179-I181 PolarHBondContact O-N 2.88Å
182C59.5Low45.8Very low19 Ų1990.1 Ų90.113%0.12847%0.472CS..EExtended strand (participates in β ladder)trans-102.3122.7164.9-54.90000107.8C140 T144 T145 Q180C140-C182 WeakPolarHBondContact CA-SG 3.42Å; C140-C182 HydrophobicContact CB-CB 3.62Å; C140-C182 WeakPolarHBondContact CB-SG 3.46Å; C140-C182 WeakPolarHBondContact SG-CB 3.45Å; C140-C182 CovalentContact SG-SG 2.04Å; C140-C182 PolarHBondContact SG-SG 2.79Å; T144-C182 WeakPolarHBondContact OG1-CB 3.39Å; T145-C182 WeakPolarHBondContact O-CA 3.45Å; Q180-C182 VanDerWaalsContact C-N 3.32Å
183V54.1Low47.1Very low20 Ų2092.2 Ų92.212%0.12148%0.479CS..EExtended strand (participates in β ladder)trans-102.2152.1176.9-77.20000110.7T144 T145 Q147 L150 Q180T144-V183 CarbonylContact C-O 3.51Å; T144-V183 WeakPolarHBondContact CA-O 3.36Å; T144-V183 VanDerWaalsContact CB-O 3.3Å; T144-V183 WeakPolarHBondContact CB-O 3.36Å; T145-V183 PolarHBondContact N-O 3.35Å; T145-V183 PolarHBondContact O-N 2.03Å; Q147-V183 HydrophobicContact CB-CG2 3.92Å; L150-V183 HydrophobicContact CD1-CB 4.25Å; L150-V183 HydrophobicContact CD1-CG1 3.3Å; L150-V183 HydrophobicContact CD1-CG2 3.93Å; Q180-V183 HydrophobicContact CB-CG1 4.02Å
184T54.2Low48.1Very low89 Ų8990 Ų9055%0.54648%0.477SS..EExtended strand (participates in β ladder)trans-53.4142.7161.845.60000109.3T144 N186T144-T184 HydrophobicContact CG2-CG2 4.34Å; T184-N186 PolarHBondContact O-N 3.25Å; T184-N186 VanDerWaalsContact O-N 3.15Å
185V51.1Low49Very low47 Ų4791.7 Ų91.729%0.28550%0.495SS..PPolyproline II helixtrans-57.2125.8179.1-170.80000107.9T145 V187 P204T145-V185 HydrophobicContact CG2-CG2 3.99Å; V185-V187 HydrophobicContact CB-CG2 3.78Å; V185-V187 HydrophobicContact CG1-CG2 3.71Å; V185-V187 WeakPolarHBondContact O-CG2 3.36Å; V185-V187 PolarHBondContact O-N 2.84Å; V185-P204 HydrophobicContact CG1-CG 4.28Å
186N45.2Very low50Low152 Ų15290 Ų9081%0.81350%0.503SS*.  trans-78.167.5-179.3-166.35000109.9T184T184-N186 PolarHBondContact O-N 3.25Å; T184-N186 VanDerWaalsContact O-N 3.15Å
187V48.1Very low51.1Low30 Ų3085.1 Ų85.118%0.18248%0.482CS..  trans-74.4127.8-176.5-165.40000109V185 N189 P201 V221V185-V187 HydrophobicContact CB-CG2 3.78Å; V185-V187 HydrophobicContact CG1-CG2 3.71Å; V185-V187 WeakPolarHBondContact O-CG2 3.36Å; V185-V187 PolarHBondContact O-N 2.84Å; V187-N189 PolarHBondContact O-N 2.85Å; V187-P201 HydrophobicContact CB-CB 4.2Å; V187-P201 HydrophobicContact CG1-CB 4.49Å; V187-V221 HydrophobicContact CB-CG1 4.49Å; V187-V221 HydrophobicContact CG1-CB 4.12Å; V187-V221 HydrophobicContact CG1-CG1 3.66Å; V187-V221 HydrophobicContact CG1-CG2 3.33Å
188Q51.2Low52.3Low168 Ų16885.3 Ų85.379%0.78547%0.474SS*.  trans-55.7132.8169.8-68.5-176.4-60.500109.2T190Q188-T190 VanDerWaalsContact C-N 3.29Å; Q188-T190 PolarHBondContact O-N 2.88Å
189N55.1Low53.9Low93 Ų9379 Ų7950%0.49744%0.442SS..  trans-73.984.1-176.6-169.36.8000111.2V187 C191V187-N189 PolarHBondContact O-N 2.85Å; N189-C191 VanDerWaalsContact C-N 3.28Å; N189-C191 VanDerWaalsContact OD1-CB 3.25Å; N189-C191 WeakPolarHBondContact OD1-CB 3.36Å; N189-C191 PolarHBondContact OD1-N 3.27Å
190T65.6Low55.2Low52 Ų5280.2 Ų80.232%0.31944%0.442SS..  trans-84.2-1.8172.655.40000112.6Q188 H192 Y218 V221Q188-T190 VanDerWaalsContact C-N 3.29Å; Q188-T190 PolarHBondContact O-N 2.88Å; T190-H192 PolarHBondContact O-N 2.91Å; T190-H192 VanDerWaalsContact O-N 3.11Å; T190-Y218 VanDerWaalsContact O-CD1 3.26Å; T190-Y218 WeakPolarHBondContact O-CD1 3.45Å; T190-Y218 WeakPolarHBondContact O-CE1 3.06Å; T190-V221 VanDerWaalsContact OG1-CG2 3.24Å; T190-V221 WeakPolarHBondContact OG1-CG2 3.45Å
191C67.4Low56.2Low6 Ų675.8 Ų75.84%0.04142%0.424CS..  trans-67.5110-179.2-580000110.4N189 Q193 A199 C223N189-C191 VanDerWaalsContact C-N 3.28Å; N189-C191 VanDerWaalsContact OD1-CB 3.25Å; N189-C191 WeakPolarHBondContact OD1-CB 3.36Å; N189-C191 PolarHBondContact OD1-N 3.27Å; C191-Q193 PolarHBondContact O-N 2.04Å; C191-A199 HydrophobicContact CB-CB 3.76Å; C191-C223 WeakPolarHBondContact CA-SG 3.44Å; C191-C223 HydrophobicContact CB-CB 3.77Å; C191-C223 WeakPolarHBondContact CB-SG 3.34Å; C191-C223 WeakPolarHBondContact SG-CB 3Å; C191-C223 CovalentContact SG-SG 2.03Å; C191-C223 PolarHBondContact SG-SG 3.23Å
192H64.1Low56.5Low120 Ų12075.9 Ų75.956%0.55643%0.425SS*.  trans-65.4119.8-172.3-159.3-59.7000111.4T190 T194 Y218T190-H192 PolarHBondContact O-N 2.91Å; T190-H192 VanDerWaalsContact O-N 3.11Å; H192-T194 PolarHBondContact O-N 3.17Å; H192-Y218 HydrophobicContact CB-CE1 3.97Å
193Q57.2Low56.6Low145 Ų14575.9 Ų75.968%0.67843%0.425SS*.  trans-71.1126.6171.2-65.3-177.93.500109.4C191C191-Q193 PolarHBondContact O-N 2.04Å
194T51.2Low57.6Low83 Ų8378.2 Ų78.251%0.50944%0.44SS..BIsolated β-bridgetrans-131.7118.6169.846.80000109.5H192 G196 N197H192-T194 PolarHBondContact O-N 3.17Å; T194-G196 PolarHBondContact O-N 2.82Å; T194-N197 PolarHBondContact O-N 3.35Å
195S45.9Very low58.7Low123 Ų12375.3 Ų75.386%0.8642%0.423SS*.THydrogen-bonded Turntrans3178.3165.657.30000116.3
196G53Low59.7Low66 Ų6674.6 Ų74.668%0.6843%0.425SS*.THydrogen-bonded Turntrans93-17.3168.600000116.3T194T194-G196 PolarHBondContact O-N 2.82Å
197N51.7Low60.9Low62 Ų6272.6 Ų72.633%0.33242%0.421SS..BIsolated β-bridgetrans-94.2123.8180-77.2-43.6000112.1T194 A199 V225T194-N197 PolarHBondContact O-N 3.35Å; N197-A199 PolarHBondContact O-N 2.66Å; N197-V225 HydrophobicContact CB-CG1 3.78Å
198I53.6Low62.1Low101 Ų10178.5 Ų78.552%0.51845%0.451SS..EExtended strand (participates in β ladder)trans-85.8107.8173.5-57.4178.8000108.5V226 I228I198-V226 PolarHBondContact O-N 3.18Å; I198-I228 HydrophobicContact CD1-CD1 4.2Å; I198-I228 HydrophobicContact CG1-CD1 4.41Å
199A63.2Low63.3Low11 Ų1176.2 Ų76.29%0.09144%0.444CS..EExtended strand (participates in β ladder)trans-93.7139.6170.500000110.9C191 N197 A224 V225C191-A199 HydrophobicContact CB-CB 3.76Å; N197-A199 PolarHBondContact O-N 2.66Å; A199-A224 CarbonylContact C-O 3.55Å; A199-A224 VanDerWaalsContact CA-O 3.25Å; A199-A224 WeakPolarHBondContact CA-O 3.29Å; A199-V225 HydrophobicContact CB-CG2 4.37Å
200Y65.3Low64Low110 Ų11077.5 Ų77.543%0.43145%0.45SS..EExtended strand (participates in β ladder)trans-133.5146178.865.9-81.5000111.5I202 C223 A224 V226Y200-I202 HydrophobicContact CE2-CG1 4.22Å; Y200-C223 WeakPolarHBondContact O-CA 3.49Å; Y200-A224 HydrophobicContact CD1-CB 4.31Å; Y200-A224 WeakPolarHBondContact CD1-O 3.31Å; Y200-A224 HydrophobicContact CE1-CB 3.65Å; Y200-A224 HydrophobicContact CE2-CB 4.13Å; Y200-A224 PolarHBondContact N-O 2.94Å; Y200-A224 PolarHBondContact O-N 2.8Å; Y200-V226 HydrophobicContact CD1-CG2 3.78Å; Y200-V226 HydrophobicContact CE1-CG2 3.56Å
201P65.7Low63.7Low38 Ų3876.4 Ų76.425%0.24745%0.445CS..EExtended strand (participates in β ladder)trans-77.4139.217932.9-35.2000110.8V187 V221V187-P201 HydrophobicContact CB-CB 4.2Å; V187-P201 HydrophobicContact CG1-CB 4.49Å; P201-V221 HydrophobicContact CB-CG1 3.49Å; P201-V221 VanDerWaalsContact CB-CG1 3.49Å
202I64.4Low63.4Low59 Ų5979.7 Ų79.730%0.30347%0.466SS..EExtended strand (participates in β ladder)trans-101-56.5173.3-54.3-175.3000110.4Y200 A215 C222 A224Y200-I202 HydrophobicContact CE2-CG1 4.22Å; I202-A215 HydrophobicContact CD1-CB 3.67Å; I202-C222 PolarHBondContact N-O 2.89Å; I202-A224 HydrophobicContact CD1-CB 3.79Å; I202-A224 HydrophobicContact CG1-CB 4.15Å
203C62.4Low63.4Low19 Ų1978 Ų7813%0.12848%0.481CS..EExtended strand (participates in β ladder)trans-157.8167.8-172.363.20000110.1C222C203-C222 WeakPolarHBondContact O-CB 3.4Å; C203-C222 PolarHBondContact O-N 3.34Å; C203-C222 VanDerWaalsContact SG-SG 3.65Å
204P73.1Confident63.9Low68 Ų6877 Ų7744%0.44249%0.49SS..EExtended strand (participates in β ladder)trans-58.5152.9162.5-20.733.7000111.2V185 G220V185-P204 HydrophobicContact CG1-CG 4.28Å; P204-G220 CarbonylContact C-O 3.55Å; P204-G220 WeakPolarHBondContact CA-O 3.44Å
205C78.5Confident64.8Low29 Ų2973.6 Ų73.620%0.19647%0.47CS..  trans-67.8141173.2-52.40000111.4C217 G220 V221C205-C217 HydrophobicContact CB-CB 3.98Å; C205-C217 WeakPolarHBondContact CB-SG 3.46Å; C205-C217 WeakPolarHBondContact SG-CA 3.03Å; C205-C217 WeakPolarHBondContact SG-CB 3.46Å; C205-C217 CovalentContact SG-SG 2.03Å; C205-C217 PolarHBondContact SG-SG 2.89Å; C205-G220 PolarHBondContact N-O 3.25Å; C205-V221 VanDerWaalsContact SG-C 3.51Å; C205-V221 PolarHBondContact SG-N 2.96Å
206G71.1Confident66.3Low31 Ų3171.9 Ų71.932%0.3246%0.458SS..  trans-72.3176.917000000112.6N209 L210G206-N209 PolarHBondContact O-N 2.98Å; G206-N209 VanDerWaalsContact O-N 3.16Å; G206-L210 PolarHBondContact N-O 2.95Å
207P70.4Confident67.4Low111 Ų11170.5 Ų70.572%0.72144%0.438SS*.G310 helixtrans-48.6143.5168.6-25.634.9000111.4N209 L210P207-N209 VanDerWaalsContact C-N 3.25Å; P207-N209 PolarHBondContact O-N 3.49Å; P207-L210 PolarHBondContact O-N 2.85Å
208N73.1Confident68.7Low153 Ų15372.9 Ų72.982%0.81844%0.443SS*.G310 helixtrans58.729.3-176.3-52.4-29.3000114.8L210N208-L210 PolarHBondContact O-N 3.05Å
209N78Confident69.9Low120 Ų12073 Ų7364%0.64245%0.452SS*.G310 helixtrans60.124.7179.9-60.8-26.9000114.1G206 P207 C217G206-N209 PolarHBondContact O-N 2.98Å; G206-N209 VanDerWaalsContact O-N 3.16Å; P207-N209 VanDerWaalsContact C-N 3.25Å; P207-N209 PolarHBondContact O-N 3.49Å; N209-C217 HydrophobicContact CB-CB 3.84Å; N209-C217 VanDerWaalsContact O-CB 3.23Å; N209-C217 WeakPolarHBondContact O-CB 3.46Å
210L69.9Low70.5Confident120 Ų12074.5 Ų74.563%0.62847%0.469SS*.  trans-72.7143178.6-74166.4000111.7G206 P207 N208G206-L210 PolarHBondContact N-O 2.95Å; P207-L210 PolarHBondContact O-N 2.85Å; N208-L210 PolarHBondContact O-N 3.05Å
211C58.9Low70.9Confident29 Ų2969.7 Ų69.720%0.19645%0.451CS..  trans-136148.8-179.9-72.80000110.7A215 C217 C222C211-A215 HydrophobicContact CB-CB 4.19Å; C211-A215 VanDerWaalsContact CB-O 3.24Å; C211-A215 WeakPolarHBondContact CB-O 3.46Å; C211-C217 PolarHBondContact SG-N 2.86Å; C211-C222 WeakPolarHBondContact CA-SG 3.45Å; C211-C222 HydrophobicContact CB-CB 3.7Å; C211-C222 WeakPolarHBondContact CB-SG 3.46Å; C211-C222 WeakPolarHBondContact SG-CA 3.29Å; C211-C222 WeakPolarHBondContact SG-CB 2.99Å; C211-C222 CovalentContact SG-SG 2.03Å; C211-C222 PolarHBondContact SG-SG 2.9Å
212P60.8Low71.5Confident76 Ų7667.9 Ų67.949%0.49444%0.439SS..SBendtrans-73.5142178.129.9-34.2000111.8
213G65Low72Confident84 Ų8465.7 Ų65.787%0.86643%0.429SS*.THydrogen-bonded Turntrans66.6-135.2176.600000113.4
214S67.2Low72.3Confident123 Ų12365.2 Ų65.286%0.8643%0.427SS*.THydrogen-bonded Turntrans-95.612.6-179.452.90000114
215A69.4Low71.8Confident13 Ų1365.5 Ų65.511%0.10743%0.427CS..  trans-77.9146179.700000112.3I202 C211 C222 C223 A224I202-A215 HydrophobicContact CD1-CB 3.67Å; C211-A215 HydrophobicContact CB-CB 4.19Å; C211-A215 VanDerWaalsContact CB-O 3.24Å; C211-A215 WeakPolarHBondContact CB-O 3.46Å; A215-C222 HydrophobicContact CB-CB 4.29Å; A215-C223 WeakPolarHBondContact CA-O 3.04Å; A215-A224 HydrophobicContact CB-CB 4.37Å
216S76.8Confident70.6Confident86 Ų8667.4 Ų67.460%0.60144%0.438SS*.EExtended strand (participates in β ladder)trans-106.2136.4178.8-68.80000111Y218 C223S216-Y218 PolarHBondContact O-N 3.37Å; S216-C223 PolarHBondContact N-O 3.34Å; S216-C223 PolarHBondContact O-N 3.16Å
217C77.3Confident69.2Low37 Ų3770.8 Ų70.825%0.2545%0.448CS..EExtended strand (participates in β ladder)trans-70.9121.8172.9-178.20000111C205 N209 C211C205-C217 HydrophobicContact CB-CB 3.98Å; C205-C217 WeakPolarHBondContact CB-SG 3.46Å; C205-C217 WeakPolarHBondContact SG-CA 3.03Å; C205-C217 WeakPolarHBondContact SG-CB 3.46Å; C205-C217 CovalentContact SG-SG 2.03Å; C205-C217 PolarHBondContact SG-SG 2.89Å; N209-C217 HydrophobicContact CB-CB 3.84Å; N209-C217 VanDerWaalsContact O-CB 3.23Å; N209-C217 WeakPolarHBondContact O-CB 3.46Å; C211-C217 PolarHBondContact SG-N 2.86Å
218Y79.6Confident67.7Low113 Ų11370.3 Ų70.344%0.44344%0.438SS..EExtended strand (participates in β ladder)trans-136.2121.1176.3-169-94.5000110.1T190 H192 S216 G220 V221T190-Y218 VanDerWaalsContact O-CD1 3.26Å; T190-Y218 WeakPolarHBondContact O-CD1 3.45Å; T190-Y218 WeakPolarHBondContact O-CE1 3.06Å; H192-Y218 HydrophobicContact CB-CE1 3.97Å; S216-Y218 PolarHBondContact O-N 3.37Å; Y218-G220 VanDerWaalsContact C-N 3.27Å; Y218-G220 PolarHBondContact O-N 3.13Å; Y218-V221 PolarHBondContact N-O 3.24Å; Y218-V221 PolarHBondContact O-N 2.03Å; Y218-V221 VanDerWaalsContact O-O 3.12Å
219S78.4Confident65.8Low102 Ų10271.6 Ų71.671%0.71344%0.436SS*.THydrogen-bonded Turntrans49.843.3179.6-136.40000114.2V221S219-V221 VanDerWaalsContact C-N 3.31Å; S219-V221 PolarHBondContact O-N 2.93Å
220G74.9Confident63.9Low43 Ų4371 Ų7144%0.44344%0.439SS..THydrogen-bonded Turntrans79.25.6-178.800000115.4P204 C205 Y218P204-G220 CarbonylContact C-O 3.55Å; P204-G220 WeakPolarHBondContact CA-O 3.44Å; C205-G220 PolarHBondContact N-O 3.25Å; Y218-G220 VanDerWaalsContact C-N 3.27Å; Y218-G220 PolarHBondContact O-N 3.13Å
221V74.7Confident62.2Low9 Ų971.7 Ų71.76%0.05545%0.448CS..EExtended strand (participates in β ladder)trans-124.5132-176.7-177.30000111.4V187 T190 P201 C205 Y218 S219 C223V187-V221 HydrophobicContact CB-CG1 4.49Å; V187-V221 HydrophobicContact CG1-CB 4.12Å; V187-V221 HydrophobicContact CG1-CG1 3.66Å; V187-V221 HydrophobicContact CG1-CG2 3.33Å; T190-V221 VanDerWaalsContact OG1-CG2 3.24Å; T190-V221 WeakPolarHBondContact OG1-CG2 3.45Å; P201-V221 HydrophobicContact CB-CG1 3.49Å; P201-V221 VanDerWaalsContact CB-CG1 3.49Å; C205-V221 VanDerWaalsContact SG-C 3.51Å; C205-V221 PolarHBondContact SG-N 2.96Å; Y218-V221 PolarHBondContact N-O 3.24Å; Y218-V221 PolarHBondContact O-N 2.03Å; Y218-V221 VanDerWaalsContact O-O 3.12Å; S219-V221 VanDerWaalsContact C-N 3.31Å; S219-V221 PolarHBondContact O-N 2.93Å; V221-C223 PolarHBondContact O-N 3.24Å
222C77Confident61.2Low0 Ų076 Ų760%047%0.473CS..EExtended strand (participates in β ladder)trans-76.5113.1171.3-65.20000110.4I202 C203 C211 A215I202-C222 PolarHBondContact N-O 2.89Å; C203-C222 WeakPolarHBondContact O-CB 3.4Å; C203-C222 PolarHBondContact O-N 3.34Å; C203-C222 VanDerWaalsContact SG-SG 3.65Å; C211-C222 WeakPolarHBondContact CA-SG 3.45Å; C211-C222 HydrophobicContact CB-CB 3.7Å; C211-C222 WeakPolarHBondContact CB-SG 3.46Å; C211-C222 WeakPolarHBondContact SG-CA 3.29Å; C211-C222 WeakPolarHBondContact SG-CB 2.99Å; C211-C222 CovalentContact SG-SG 2.03Å; C211-C222 PolarHBondContact SG-SG 2.9Å; A215-C222 HydrophobicContact CB-CB 4.29Å
223C75.2Confident60.1Low13 Ų1380.4 Ų80.49%0.08849%0.487CS..EExtended strand (participates in β ladder)trans-105.4123-178.6-62.80000110.6C191 Y200 A215 S216 V221C191-C223 WeakPolarHBondContact CA-SG 3.44Å; C191-C223 HydrophobicContact CB-CB 3.77Å; C191-C223 WeakPolarHBondContact CB-SG 3.34Å; C191-C223 WeakPolarHBondContact SG-CB 3Å; C191-C223 CovalentContact SG-SG 2.03Å; C191-C223 PolarHBondContact SG-SG 3.23Å; Y200-C223 WeakPolarHBondContact O-CA 3.49Å; A215-C223 WeakPolarHBondContact CA-O 3.04Å; S216-C223 PolarHBondContact N-O 3.34Å; S216-C223 PolarHBondContact O-N 3.16Å; V221-C223 PolarHBondContact O-N 3.24Å
224A69.9Low58.7Low10 Ų1082.2 Ų82.28%0.08348%0.484CS..EExtended strand (participates in β ladder)trans-94.3148164.700000110.5A199 Y200 I202 A215A199-A224 CarbonylContact C-O 3.55Å; A199-A224 VanDerWaalsContact CA-O 3.25Å; A199-A224 WeakPolarHBondContact CA-O 3.29Å; Y200-A224 HydrophobicContact CD1-CB 4.31Å; Y200-A224 WeakPolarHBondContact CD1-O 3.31Å; Y200-A224 HydrophobicContact CE1-CB 3.65Å; Y200-A224 HydrophobicContact CE2-CB 4.13Å; Y200-A224 PolarHBondContact N-O 2.94Å; Y200-A224 PolarHBondContact O-N 2.8Å; I202-A224 HydrophobicContact CD1-CB 3.79Å; I202-A224 HydrophobicContact CG1-CB 4.15Å; A215-A224 HydrophobicContact CB-CB 4.37Å
225V61.8Low57.4Low73 Ų7382.3 Ų82.344%0.44248%0.479SS..EExtended strand (participates in β ladder)trans-104.2124.1174.5177.50000108.7N197 A199 I227N197-V225 HydrophobicContact CB-CG1 3.78Å; A199-V225 HydrophobicContact CB-CG2 4.37Å; V225-I227 HydrophobicContact CG1-CG1 4.39Å; V225-I227 PolarHBondContact O-N 3.48Å
226V52.4Low56Low70 Ų7088.2 Ų88.242%0.42451%0.508SS..EExtended strand (participates in β ladder)trans-73.6104.8164.2-175.70000107.3I198 Y200 I228I198-V226 PolarHBondContact O-N 3.18Å; Y200-V226 HydrophobicContact CD1-CG2 3.78Å; Y200-V226 HydrophobicContact CE1-CG2 3.56Å; V226-I228 HydrophobicContact CG1-CG1 4.24Å; V226-I228 PolarHBondContact O-N 2.97Å
227I43.3Very low54Low102 Ų10291.2 Ų91.252%0.52352%0.516SS..  trans-74.591.8179.4-55.2176.6000108.8V225 F229V225-I227 HydrophobicContact CG1-CG1 4.39Å; V225-I227 PolarHBondContact O-N 3.48Å; I227-F229 HydrophobicContact CG2-CD1 3.82Å; I227-F229 HydrophobicContact CG2-CD2 4.13Å; I227-F229 HydrophobicContact CG2-CE1 3.89Å; I227-F229 HydrophobicContact CG2-CE2 4.2Å; I227-F229 HydrophobicContact CG2-CG 3.95Å; I227-F229 HydrophobicContact CG2-CZ 4.09Å; I227-F229 WeakPolarHBondContact O-CD2 3.43Å; I227-F229 PolarHBondContact O-N 2.03Å
228I37.2Very low52.3Low100 Ų10094.7 Ų94.751%0.51354%0.538SS..  trans-8078.4168.7-50.7175000107.3I198 V226 P230I198-I228 HydrophobicContact CD1-CD1 4.2Å; I198-I228 HydrophobicContact CG1-CD1 4.41Å; V226-I228 HydrophobicContact CG1-CG1 4.24Å; V226-I228 PolarHBondContact O-N 2.97Å; I228-P230 WeakPolarHBondContact O-CD 3.37Å; I228-P230 VanDerWaalsContact O-N 3.12Å
229F33.6Very low50.2Low180 Ų18094.9 Ų94.979%0.78955%0.551SS**  trans-42.6110.1-169-71.5-87.7000114.9I227I227-F229 HydrophobicContact CG2-CD1 3.82Å; I227-F229 HydrophobicContact CG2-CD2 4.13Å; I227-F229 HydrophobicContact CG2-CE1 3.89Å; I227-F229 HydrophobicContact CG2-CE2 4.2Å; I227-F229 HydrophobicContact CG2-CG 3.95Å; I227-F229 HydrophobicContact CG2-CZ 4.09Å; I227-F229 WeakPolarHBondContact O-CD2 3.43Å; I227-F229 PolarHBondContact O-N 2.03Å
230P37.8Very low48.2Very low107 Ų10798.1 Ų98.170%0.69556%0.56SS**  trans-85145.2158.4-1.323.2000109.2I228I228-P230 WeakPolarHBondContact O-CD 3.37Å; I228-P230 VanDerWaalsContact O-N 3.12Å
231V35Very low46.9Very low136 Ų136101 Ų10182%0.82457%0.57SS**  trans-75.1167.1171.5-177.20000109.7
232V37.5Very low45.6Very low119 Ų119107 Ų10772%0.72161%0.609SS**  trans86.6129.3176.1-171.10000111.8
233Q38.3Very low44.5Very low168 Ų168117 Ų11779%0.78565%0.647SS**  cis-150.6144.119.2-149.1154.8-25.100112.6
234P35.8Very low44.3Very low123 Ų123121.7 Ų121.780%0.79968%0.678SS**  trans-100.2145.7168.336-31.1000113
235T40.1Very low44.3Very low124 Ų124124.9 Ų124.976%0.76169%0.693SS**  trans-114.799.3-167.3-36.20000114.3
236I38.8Very low44.9Very low138 Ų138122.8 Ų122.871%0.70868%0.681SS**  trans64.4103.3139-58.4176.4000119.8
237L35.6Very low46.3Very low149 Ų149125.2 Ų125.278%0.7869%0.69SS**  trans65.5166.8139-91.364.5000120.2
238P41.4Very low48Very low109 Ų109120.6 Ų120.671%0.70867%0.667SS**  cis-124.6144.19.136.8-19.1000119
239T35.5Very low49.7Very low118 Ų118119 Ų11972%0.72466%0.663SS**  trans45.1115.4142.361.60000121.8
240L36.3Very low51.6Low170 Ų170113.9 Ų113.989%0.8964%0.644SS**  trans-154.7174.3149.3-103.6151.4000108.1
241P46.8Very low53.4Low102 Ų102111.6 Ų111.666%0.66264%0.64SS**SBend-80.2173.7-12939.5-40.5000114.8R243P241-R243 PolarHBondContact O-N 3.41Å; P241-R243 VanDerWaalsContact O-N 3.15Å
242P47.1Very low55.6Low135 Ų135110.4 Ų110.488%0.87763%0.626SS**PPolyproline II helixtrans-65.2119.7-159.525.8-34.5000112.7
243R54.1Low57.6Low212 Ų212109 Ų10980%0.862%0.62SS**PPolyproline II helixtrans-80.1133.1-178-149.1171.7-162.4-115.84.8109.7P241P241-R243 PolarHBondContact O-N 3.41Å; P241-R243 VanDerWaalsContact O-N 3.15Å
244P71Confident59.7Low111 Ų111101.1 Ų101.172%0.72158%0.583SS**PPolyproline II helixtrans-60.8150174.725.6-34.1000111
245L70.9Confident62.1Low76 Ų7698.7 Ų98.740%0.39857%0.566SS.*PPolyproline II helixtrans-58.7140174.1-76.3155.7000110F257L245-F257 HydrophobicContact CD2-CD2 3.71Å; L245-F257 HydrophobicContact CD2-CE2 3.63Å; L245-F257 HydrophobicContact CD2-CG 4.29Å; L245-F257 HydrophobicContact CD2-CZ 4.16Å; L245-F257 HydrophobicContact CG-CE2 4.2Å
246P74.3Confident64.3Low30 Ų3094.8 Ų94.820%0.19554%0.543CS..PPolyproline II helixtrans-65.8149.1-179.629.1-35.3000110.6A254 F257P246-A254 HydrophobicContact CG-CB 3.97Å; P246-A254 VanDerWaalsContact O-CB 3.26Å; P246-A254 WeakPolarHBondContact O-CB 3.31Å; P246-A254 PolarHBondContact O-N 3.39Å; P246-F257 HydrophobicContact CG-CE1 4.46Å
247I81.2Confident66.5Low121 Ų12193.6 Ų93.662%0.62153%0.533SS*.BIsolated β-bridgetrans-85.2128.6176-60.8169.8000108.4
248C79.9Confident68.9Low4 Ų487 Ų873%0.02750%0.5CS..PPolyproline II helixtrans-68.5158.8177.1-66.10000112N250 G251 M252 C276C248-N250 WeakPolarHBondContact CB-OD1 3.07Å; C248-N250 PolarHBondContact O-N 3.33Å; C248-G251 PolarHBondContact O-N 2.78Å; C248-M252 VanDerWaalsContact CB-O 3.24Å; C248-M252 WeakPolarHBondContact CB-O 3.11Å; C248-M252 PolarHBondContact N-O 2.91Å; C248-C276 WeakPolarHBondContact CA-SG 3.35Å; C248-C276 HydrophobicContact CB-CB 3.7Å; C248-C276 WeakPolarHBondContact CB-SG 3.34Å; C248-C276 WeakPolarHBondContact SG-CA 2.99Å; C248-C276 WeakPolarHBondContact SG-CB 2.97Å; C248-C276 CovalentContact SG-SG 2.03Å; C248-C276 PolarHBondContact SG-SG 2.74Å
249P73.3Confident71Confident67 Ų6790 Ų9044%0.43550%0.504SS..THydrogen-bonded Turntrans-63.1-4.6-177.4-22.934.7000115.9L271 Y298P249-L271 HydrophobicContact CG-CB 4.48Å; P249-L271 HydrophobicContact CG-CD1 4.2Å; P249-Y298 HydrophobicContact CB-CE2 4.49Å; P249-Y298 VanDerWaalsContact CB-OH 3.28Å; P249-Y298 WeakPolarHBondContact CB-OH 3.47Å; P249-Y298 PolarHBondContact O-OH 2.88Å
250N72.9Confident73.3Confident73 Ų7389.5 Ų89.539%0.3950%0.496SS..THydrogen-bonded Turntrans-103.86.5173.767-11.1000113.9C248 M252C248-N250 WeakPolarHBondContact CB-OD1 3.07Å; C248-N250 PolarHBondContact O-N 3.33Å; N250-M252 VanDerWaalsContact C-N 3.35Å; N250-M252 PolarHBondContact O-N 3Å; N250-M252 WeakPolarHBondContact OD1-CB 3.49Å; N250-M252 PolarHBondContact OD1-N 3.39Å
251G76.6Confident75.5Confident59 Ų5984.5 Ų84.561%0.60848%0.476SS*.SBendtrans85-5.9-179.500000115.7C248C248-G251 PolarHBondContact O-N 2.78Å
252M80Confident77.3Confident110 Ų11084.8 Ų84.854%0.54248%0.48SS..PPolyproline II helixtrans-77.7146.5175.7-61.9-80.8-86.300110.5C248 N250C248-M252 VanDerWaalsContact CB-O 3.24Å; C248-M252 WeakPolarHBondContact CB-O 3.11Å; C248-M252 PolarHBondContact N-O 2.91Å; N250-M252 VanDerWaalsContact C-N 3.35Å; N250-M252 PolarHBondContact O-N 3Å; N250-M252 WeakPolarHBondContact OD1-CB 3.49Å; N250-M252 PolarHBondContact OD1-N 3.39Å
253P79.4Confident79.1Confident91 Ų9182.7 Ų82.759%0.59146%0.459SS*.BIsolated β-bridgetrans-66.1141.3167.528.9-34000110.7
254A82.3Confident80.6Confident2 Ų273.5 Ų73.52%0.01743%0.427CS..PPolyproline II helixtrans-65.5143.8172.700000111.5P246 C275P246-A254 HydrophobicContact CG-CB 3.97Å; P246-A254 VanDerWaalsContact O-CB 3.26Å; P246-A254 WeakPolarHBondContact O-CB 3.31Å; P246-A254 PolarHBondContact O-N 3.39Å; A254-C275 WeakPolarHBondContact CA-O 3.42Å
255V87Confident81.2Confident72 Ų7270.9 Ų70.944%0.43641%0.41SS..SBendtrans-75.6-26.1-175.7-63.60000113.5P265 Y268 C275V255-P265 HydrophobicContact CG2-CG 4.29Å; V255-Y268 HydrophobicContact CB-CE1 4.36Å; V255-Y268 HydrophobicContact CG1-CD1 4.3Å; V255-Y268 HydrophobicContact CG1-CE1 3.53Å; V255-Y268 HydrophobicContact CG2-CD1 3.77Å; V255-Y268 HydrophobicContact CG2-CE1 3.84Å; V255-Y268 HydrophobicContact CG2-CG 4.31Å; V255-C275 HydrophobicContact CG2-CB 3.81Å; V255-C275 PolarHBondContact N-O 3.24Å; V255-C275 VanDerWaalsContact N-O 3.12Å
256C85Confident81.8Confident42 Ų4273.6 Ų73.628%0.28443%0.432SS..SBendtrans-159.1167.5171.8570000109.8G274 C275C256-G274 CarbonylContact O-C 3.56Å; C256-G274 VanDerWaalsContact O-CA 3.3Å; C256-G274 WeakPolarHBondContact O-CA 3.29Å; C256-C275 PolarHBondContact O-N 2.9Å; C256-C275 PolarHBondContact SG-SG 2.91Å
257F86.1Confident82.1Confident113 Ų11374.4 Ų74.450%0.49645%0.446SS..BIsolated β-bridgetrans-74.9154.4169.2-68.1-84.3000111.4L245 P246 G273L245-F257 HydrophobicContact CD2-CD2 3.71Å; L245-F257 HydrophobicContact CD2-CE2 3.63Å; L245-F257 HydrophobicContact CD2-CG 4.29Å; L245-F257 HydrophobicContact CD2-CZ 4.16Å; L245-F257 HydrophobicContact CG-CE2 4.2Å; P246-F257 HydrophobicContact CG-CE1 4.46Å; F257-G273 CarbonylContact C-O 3.6Å; F257-G273 WeakPolarHBondContact CA-O 3.02Å
258C86Confident82.4Confident11 Ų1172.6 Ų72.67%0.07443%0.432CS..  trans-154.3159.5176.160.50000112.4Q263 C270 G273 G274 C275C258-Q263 HydrophobicContact CB-CB 4.31Å; C258-C270 HydrophobicContact CB-CB 3.91Å; C258-C270 WeakPolarHBondContact CB-SG 3.45Å; C258-C270 PolarHBondContact O-SG 3.14Å; C258-C270 WeakPolarHBondContact SG-CA 3.34Å; C258-C270 WeakPolarHBondContact SG-CB 3.4Å; C258-C270 CovalentContact SG-SG 2.03Å; C258-C270 PolarHBondContact SG-SG 3.02Å; C258-G273 PolarHBondContact N-O 2.76Å; C258-G273 CarbonylContact O-C 3.54Å; C258-G273 WeakPolarHBondContact O-CA 3.46Å; C258-G274 PolarHBondContact SG-O 3.04Å; C258-C275 VanDerWaalsContact CB-SG 3.59Å
259Q85.6Confident82.7Confident170 Ų17073.8 Ų73.879%0.79444%0.44SS*.SBendtrans-115.6-23.7166.4-59.4-179.6-68.400111.7
260L84.1Confident83.3Confident108 Ų10871.8 Ų71.857%0.56543%0.427SS*.SBendtrans-139.2143.6-177.2-69.1165.2000109.3S262 Q263L260-S262 PolarHBondContact O-N 3.29Å; L260-S262 VanDerWaalsContact O-N 3.12Å; L260-Q263 HydrophobicContact CB-CG 4.46Å; L260-Q263 WeakPolarHBondContact O-CB 3.21Å; L260-Q263 PolarHBondContact O-N 3.28Å
261S81.5Confident83.7Confident66 Ų6672.1 Ų72.146%0.46243%0.429SS..G310 helixtrans-63-18.8179.2-62.30000114.1Q263 C264 C270S261-Q263 PolarHBondContact O-N 3.46Å; S261-C264 WeakPolarHBondContact O-CB 3.5Å; S261-C264 PolarHBondContact O-N 3.44Å; S261-C270 PolarHBondContact OG-N 2.92Å
262S85.6Confident83.9Confident108 Ų10873.6 Ų73.676%0.75544%0.435SS*.G310 helixtrans-67.6-10.6171.351.40000114.3L260L260-S262 PolarHBondContact O-N 3.29Å; L260-S262 VanDerWaalsContact O-N 3.12Å
263Q85.1Confident83.9Confident90 Ų9069.9 Ų69.942%0.42143%0.425SS..G310 helixtrans-92.1-2.4175.3-60.5169.2-16.200112.4C258 L260 S261C258-Q263 HydrophobicContact CB-CB 4.31Å; L260-Q263 HydrophobicContact CB-CG 4.46Å; L260-Q263 WeakPolarHBondContact O-CB 3.21Å; L260-Q263 PolarHBondContact O-N 3.28Å; S261-Q263 PolarHBondContact O-N 3.46Å
264C84.6Confident84.2Confident20 Ų2065.6 Ų65.614%0.13540%0.397CS..SBendtrans-96.2150.4-177.3-63.20000113S261 C275S261-C264 WeakPolarHBondContact O-CB 3.5Å; S261-C264 PolarHBondContact O-N 3.44Å; C264-C275 WeakPolarHBondContact CA-SG 3.42Å; C264-C275 HydrophobicContact CB-CB 3.73Å; C264-C275 WeakPolarHBondContact CB-SG 3.47Å; C264-C275 VanDerWaalsContact SG-CA 3.53Å; C264-C275 WeakPolarHBondContact SG-CB 3.33Å; C264-C275 CovalentContact SG-SG 2.04Å; C264-C275 PolarHBondContact SG-SG 3.28Å
265P84.6Confident84.6Confident56 Ų5665.5 Ų65.536%0.36440%0.396SS..PPolyproline II helixtrans-59.4154169.2-2233.5000112.1V255 G267 Y268V255-P265 HydrophobicContact CG2-CG 4.29Å; P265-G267 PolarHBondContact O-N 2.82Å; P265-Y268 HydrophobicContact CB-CD2 4.04Å; P265-Y268 WeakPolarHBondContact O-CB 3.39Å; P265-Y268 PolarHBondContact O-N 3.35Å
266P82Confident84.5Confident132 Ų13262.1 Ų62.186%0.85738%0.376SS*.THydrogen-bonded Turntrans-51.9134.1174.1-27.235.5000112.4Y268P266-Y268 VanDerWaalsContact C-N 3.34Å
267G82.2Confident84.4Confident47 Ų4762 Ų6249%0.48538%0.375SS..THydrogen-bonded Turntrans85-0.3-174.200000115.1P265 Q278P265-G267 PolarHBondContact O-N 2.82Å; G267-Q278 WeakPolarHBondContact O-CB 3.31Å; G267-Q278 PolarHBondContact O-N 2.85Å
268Y87.6Confident83.4Confident84 Ų8463.3 Ų63.333%0.32938%0.382SS..EExtended strand (participates in β ladder)trans-113.6152.8173.1-65.6-106.4000111V255 P265 P266 C276 P277V255-Y268 HydrophobicContact CB-CE1 4.36Å; V255-Y268 HydrophobicContact CG1-CD1 4.3Å; V255-Y268 HydrophobicContact CG1-CE1 3.53Å; V255-Y268 HydrophobicContact CG2-CD1 3.77Å; V255-Y268 HydrophobicContact CG2-CE1 3.84Å; V255-Y268 HydrophobicContact CG2-CG 4.31Å; P265-Y268 HydrophobicContact CB-CD2 4.04Å; P265-Y268 WeakPolarHBondContact O-CB 3.39Å; P265-Y268 PolarHBondContact O-N 3.35Å; P266-Y268 VanDerWaalsContact C-N 3.34Å; Y268-C276 CarbonylContact C-O 3.51Å; Y268-C276 VanDerWaalsContact CA-O 3.27Å; Y268-C276 WeakPolarHBondContact CA-O 3.43Å; Y268-C276 VanDerWaalsContact CD1-C 3.46Å; Y268-P277 HydrophobicContact CD1-CB 4.28Å; Y268-P277 HydrophobicContact CE1-CB 4.05Å; Y268-P277 HydrophobicContact CE1-CG 4.47Å
269S85.4Confident82.1Confident28 Ų2867.8 Ų67.820%0.19641%0.409CS..EExtended strand (participates in β ladder)trans-131.3149.7177.6-66.40000110L271 C276S269-L271 PolarHBondContact O-N 2.96Å; S269-C276 PolarHBondContact N-O 3.38Å; S269-C276 PolarHBondContact O-N 3.04Å
270C85.3Confident80.4Confident26 Ų2665.9 Ų65.918%0.17641%0.409CS..EExtended strand (participates in β ladder)trans-78.7113.3-178.5-168.40000110.9C258 S261C258-C270 HydrophobicContact CB-CB 3.91Å; C258-C270 WeakPolarHBondContact CB-SG 3.45Å; C258-C270 PolarHBondContact O-SG 3.14Å; C258-C270 WeakPolarHBondContact SG-CA 3.34Å; C258-C270 WeakPolarHBondContact SG-CB 3.4Å; C258-C270 CovalentContact SG-SG 2.03Å; C258-C270 PolarHBondContact SG-SG 3.02Å; S261-C270 PolarHBondContact OG-N 2.92Å
271L82.7Confident78.7Confident79 Ų7966.6 Ų66.641%0.41442%0.42SS..EExtended strand (participates in β ladder)trans-133.3129.9-178.7-64.8175.6000109.5P249 S269 G273 G274 C276P249-L271 HydrophobicContact CG-CB 4.48Å; P249-L271 HydrophobicContact CG-CD1 4.2Å; S269-L271 PolarHBondContact O-N 2.96Å; L271-G273 PolarHBondContact O-N 2.74Å; L271-G274 PolarHBondContact N-O 3.48Å; L271-G274 PolarHBondContact O-N 2.69Å; L271-C276 HydrophobicContact CB-CB 4.15Å; L271-C276 HydrophobicContact CD1-CB 3.99Å; L271-C276 HydrophobicContact CG-CB 4.39Å
272A78.9Confident77.2Confident91 Ų9171.8 Ų71.875%0.75244%0.435SS*.THydrogen-bonded Turntrans5129.5-178.200000115
273G80.8Confident76.1Confident32 Ų3272.1 Ų72.133%0.3343%0.434SS..THydrogen-bonded Turntrans82.29.7-17800000115.2F257 C258 L271F257-G273 CarbonylContact C-O 3.6Å; F257-G273 WeakPolarHBondContact CA-O 3.02Å; C258-G273 PolarHBondContact N-O 2.76Å; C258-G273 CarbonylContact O-C 3.54Å; C258-G273 WeakPolarHBondContact O-CA 3.46Å; L271-G273 PolarHBondContact O-N 2.74Å
274G85.8Confident75.2Confident0 Ų072.4 Ų72.40%043%0.434CS..EExtended strand (participates in β ladder)trans-130150.617500000113.6C256 C258 L271 C276C256-G274 CarbonylContact O-C 3.56Å; C256-G274 VanDerWaalsContact O-CA 3.3Å; C256-G274 WeakPolarHBondContact O-CA 3.29Å; C258-G274 PolarHBondContact SG-O 3.04Å; L271-G274 PolarHBondContact N-O 3.48Å; L271-G274 PolarHBondContact O-N 2.69Å; G274-C276 PolarHBondContact O-N 2.83Å
275C90.3Very high74.7Confident0 Ų073.1 Ų73.10%044%0.439CS..EExtended strand (participates in β ladder)trans-77.4114.9174.5-68.60000110.5A254 V255 C256 C258 C264A254-C275 WeakPolarHBondContact CA-O 3.42Å; V255-C275 HydrophobicContact CG2-CB 3.81Å; V255-C275 PolarHBondContact N-O 3.24Å; V255-C275 VanDerWaalsContact N-O 3.12Å; C256-C275 PolarHBondContact O-N 2.9Å; C256-C275 PolarHBondContact SG-SG 2.91Å; C258-C275 VanDerWaalsContact CB-SG 3.59Å; C264-C275 WeakPolarHBondContact CA-SG 3.42Å; C264-C275 HydrophobicContact CB-CB 3.73Å; C264-C275 WeakPolarHBondContact CB-SG 3.47Å; C264-C275 VanDerWaalsContact SG-CA 3.53Å; C264-C275 WeakPolarHBondContact SG-CB 3.33Å; C264-C275 CovalentContact SG-SG 2.04Å; C264-C275 PolarHBondContact SG-SG 3.28Å
276C86.3Confident74.5Confident2 Ų275 Ų751%0.01445%0.45CS..EExtended strand (participates in β ladder)trans-121.6141.8-172-680000110.9C248 Y268 S269 L271 G274 Q278C248-C276 WeakPolarHBondContact CA-SG 3.35Å; C248-C276 HydrophobicContact CB-CB 3.7Å; C248-C276 WeakPolarHBondContact CB-SG 3.34Å; C248-C276 WeakPolarHBondContact SG-CA 2.99Å; C248-C276 WeakPolarHBondContact SG-CB 2.97Å; C248-C276 CovalentContact SG-SG 2.03Å; C248-C276 PolarHBondContact SG-SG 2.74Å; Y268-C276 CarbonylContact C-O 3.51Å; Y268-C276 VanDerWaalsContact CA-O 3.27Å; Y268-C276 WeakPolarHBondContact CA-O 3.43Å; Y268-C276 VanDerWaalsContact CD1-C 3.46Å; S269-C276 PolarHBondContact N-O 3.38Å; S269-C276 PolarHBondContact O-N 3.04Å; L271-C276 HydrophobicContact CB-CB 4.15Å; L271-C276 HydrophobicContact CD1-CB 3.99Å; L271-C276 HydrophobicContact CG-CB 4.39Å; G274-C276 PolarHBondContact O-N 2.83Å; C276-Q278 PolarHBondContact O-N 3.31Å
277P81.7Confident74.4Confident39 Ų3969 Ų6925%0.25341%0.411SS..EExtended strand (participates in β ladder)trans-64.2136.6-174.126.7-34.7000111.1Y268 V279Y268-P277 HydrophobicContact CD1-CB 4.28Å; Y268-P277 HydrophobicContact CE1-CB 4.05Å; Y268-P277 HydrophobicContact CE1-CG 4.47Å; P277-V279 VanDerWaalsContact C-N 3.28Å; P277-V279 PolarHBondContact O-N 2.84Å
278Q66.6Low74.3Confident140 Ų14071.6 Ų71.665%0.65442%0.419SS*.  trans-76.775.6-175.4-167.1179.76.300111G267 C276 T280G267-Q278 WeakPolarHBondContact O-CB 3.31Å; G267-Q278 PolarHBondContact O-N 2.85Å; C276-Q278 PolarHBondContact O-N 3.31Å; Q278-T280 PolarHBondContact O-N 3.21Å
279V57.4Low73.9Confident106 Ų10671.8 Ų71.864%0.64243%0.425SS*.  trans-58.9127.4173-90.20000110.7P277P277-V279 VanDerWaalsContact C-N 3.28Å; P277-V279 PolarHBondContact O-N 2.84Å
280T50.9Low73.6Confident129 Ų12973.2 Ų73.279%0.79144%0.444SS*.  trans-52.5135.8173.147.80000110.5Q278 K282Q278-T280 PolarHBondContact O-N 3.21Å; T280-K282 PolarHBondContact O-N 2.99Å
281P48.3Very low73.4Confident123 Ų12377 Ų7780%0.79946%0.46SS*.  trans-64.1111.9-167.924.8-34.2000111.6
282K50.1Low73.3Confident176 Ų17677.7 Ų77.777%0.76547%0.467SS*.PPolyproline II helixtrans-60134.1161.8-172.1178.5-177.7-178.70107.5T280 F284T280-K282 PolarHBondContact O-N 2.99Å; K282-F284 PolarHBondContact O-N 2.81Å
283P61.8Low73.3Confident114 Ų11473.5 Ų73.574%0.7443%0.432SS*.PPolyproline II helixtrans-56.8134.2-179.622.6-33.5000110.4
284F67.1Low73.4Confident96 Ų9675.2 Ų75.242%0.42144%0.437SS..PPolyproline II helixtrans-58.3140.7175.1-66.7-67.8000110K282 T292 A293 L296K282-F284 PolarHBondContact O-N 2.81Å; F284-T292 HydrophobicContact CB-CG2 3.68Å; F284-T292 HydrophobicContact CD2-CG2 4.4Å; F284-A293 HydrophobicContact CB-CB 4.38Å; F284-A293 WeakPolarHBondContact CB-O 3.32Å; F284-A293 WeakPolarHBondContact CG-O 3.34Å; F284-L296 HydrophobicContact CD1-CD2 4.04Å; F284-L296 HydrophobicContact CD1-CG 3.98Å; F284-L296 HydrophobicContact CE1-CG 4.1Å
285P73Confident73.2Confident35 Ų3576.7 Ų76.723%0.22745%0.447CS..PPolyproline II helixtrans-65.7150.5179.829-35.5000111.2A293 L296P285-A293 HydrophobicContact CG-CB 4.16Å; P285-A293 WeakPolarHBondContact O-CB 3.02Å; P285-A293 PolarHBondContact O-N 3.44Å; P285-L296 HydrophobicContact CG-CD2 4.47Å
286T80.6Confident72.8Confident97 Ų9780.7 Ų80.760%0.59547%0.468SS*.BIsolated β-bridgetrans-78.9129.5174.5-43.30000110
287C79.2Confident72.4Confident6 Ų681 Ų814%0.04147%0.47CS..PPolyproline II helixtrans-73.3159.6176.6-62.20000111.8N289 G290 Q291 C317C287-N289 VanDerWaalsContact CB-OD1 3.24Å; C287-N289 WeakPolarHBondContact CB-OD1 3.42Å; C287-N289 PolarHBondContact O-N 2.65Å; C287-G290 PolarHBondContact O-N 3.38Å; C287-Q291 VanDerWaalsContact CB-O 3.31Å; C287-Q291 WeakPolarHBondContact CB-O 3.41Å; C287-Q291 PolarHBondContact N-O 3.07Å; C287-C317 WeakPolarHBondContact CA-SG 3.46Å; C287-C317 HydrophobicContact CB-CB 3.67Å; C287-C317 WeakPolarHBondContact CB-SG 3.27Å; C287-C317 WeakPolarHBondContact SG-CA 3.37Å; C287-C317 WeakPolarHBondContact SG-CB 3.44Å; C287-C317 CovalentContact SG-SG 2.03Å; C287-C317 PolarHBondContact SG-SG 2.04Å
288P80.7Confident72Confident101 Ų10185.6 Ų85.666%0.65648%0.483SS*.THydrogen-bonded Turntrans-59.4-21.5-179.6-25.234.9000114.8G290 I312P288-G290 VanDerWaalsContact C-N 3.32Å; P288-I312 HydrophobicContact CG-CD1 4.26Å; P288-I312 HydrophobicContact CG-CG2 3.81Å
289N78.7Confident71.7Confident87 Ų8781 Ų8147%0.46547%0.474SS..THydrogen-bonded Turntrans-87.87.2175.570.4-9000113.8C287 Q291C287-N289 VanDerWaalsContact CB-OD1 3.24Å; C287-N289 WeakPolarHBondContact CB-OD1 3.42Å; C287-N289 PolarHBondContact O-N 2.65Å; N289-Q291 VanDerWaalsContact C-N 3.31Å; N289-Q291 PolarHBondContact ND2-OE1 2.04Å; N289-Q291 PolarHBondContact O-N 2.85Å; N289-Q291 WeakPolarHBondContact OD1-CB 3.3Å; N289-Q291 PolarHBondContact OD1-N 3.39Å; N289-Q291 VanDerWaalsContact OD1-N 3.07Å
290G79.7Confident71.5Confident58 Ų5883.1 Ų83.160%0.59849%0.486SS*.SBendtrans82.5-5.5-179.100000115.6C287 P288C287-G290 PolarHBondContact O-N 3.38Å; P288-G290 VanDerWaalsContact C-N 3.32Å
291Q81.7Confident71.7Confident106 Ų10680.5 Ų80.550%0.49549%0.485SS..PPolyproline II helixtrans-78.7155.5177.7-64178.7-32.600111.8C287 N289C287-Q291 VanDerWaalsContact CB-O 3.31Å; C287-Q291 WeakPolarHBondContact CB-O 3.41Å; C287-Q291 PolarHBondContact N-O 3.07Å; N289-Q291 VanDerWaalsContact C-N 3.31Å; N289-Q291 PolarHBondContact ND2-OE1 2.04Å; N289-Q291 PolarHBondContact O-N 2.85Å; N289-Q291 WeakPolarHBondContact OD1-CB 3.3Å; N289-Q291 PolarHBondContact OD1-N 3.39Å; N289-Q291 VanDerWaalsContact OD1-N 3.07Å
292T79.8Confident72Confident94 Ų9482 Ų8258%0.57748%0.481SS*.BIsolated β-bridgetrans-76.2133.5170.9-50.50000110F284F284-T292 HydrophobicContact CB-CG2 3.68Å; F284-T292 HydrophobicContact CD2-CG2 4.4Å
293A78.5Confident72.5Confident2 Ų276.3 Ų76.32%0.01746%0.463CS..PPolyproline II helixtrans-61.5140.6175.800000112F284 P285 C316F284-A293 HydrophobicContact CB-CB 4.38Å; F284-A293 WeakPolarHBondContact CB-O 3.32Å; F284-A293 WeakPolarHBondContact CG-O 3.34Å; P285-A293 HydrophobicContact CG-CB 4.16Å; P285-A293 WeakPolarHBondContact O-CB 3.02Å; P285-A293 PolarHBondContact O-N 3.44Å; A293-C316 WeakPolarHBondContact CA-O 3.36Å; A293-C316 WeakPolarHBondContact CB-O 3.04Å
294V84Confident72.9Confident69 Ų6978.1 Ų78.142%0.41847%0.467SS..SBendtrans-78.5-20.9-174.1-63.50000113.8P306 Y309 C316V294-P306 HydrophobicContact CG2-CG 4.1Å; V294-Y309 HydrophobicContact CB-CE1 4.12Å; V294-Y309 HydrophobicContact CG1-CD1 4.24Å; V294-Y309 HydrophobicContact CG1-CE1 3.43Å; V294-Y309 VanDerWaalsContact CG1-CE1 3.43Å; V294-Y309 HydrophobicContact CG2-CD1 3.5Å; V294-Y309 VanDerWaalsContact CG2-CD1 3.5Å; V294-Y309 HydrophobicContact CG2-CD2 4.47Å; V294-Y309 HydrophobicContact CG2-CE1 3.52Å; V294-Y309 HydrophobicContact CG2-CE2 4.49Å; V294-Y309 HydrophobicContact CG2-CG 4.03Å; V294-C316 HydrophobicContact CG2-CB 3.98Å; V294-C316 PolarHBondContact N-O 3.05Å; V294-C316 VanDerWaalsContact N-O 3.08Å
295S80Confident73.3Confident31 Ų3174.8 Ų74.822%0.21746%0.455CS..SBendtrans-158.1167.817556.20000109.9G315 C316S295-G315 CarbonylContact O-C 3.58Å; S295-G315 WeakPolarHBondContact O-CA 3.49Å; S295-C316 PolarHBondContact O-N 3.05Å; S295-C316 WeakPolarHBondContact OG-CB 2.98Å; S295-C316 PolarHBondContact OG-SG 2.76Å
296L81.7Confident73.3Confident84 Ų8476.1 Ų76.144%0.4446%0.464SS..BIsolated β-bridgetrans-85.7150.7171-65.2174.9000110.8F284 P285 G314F284-L296 HydrophobicContact CD1-CD2 4.04Å; F284-L296 HydrophobicContact CD1-CG 3.98Å; F284-L296 HydrophobicContact CE1-CG 4.1Å; P285-L296 HydrophobicContact CG-CD2 4.47Å; L296-G314 WeakPolarHBondContact CA-O 3.31Å; L296-G314 WeakPolarHBondContact CD2-O 3.14Å
297C79.4Confident72.8Confident9 Ų975.9 Ų75.96%0.06146%0.462CS..  trans-140.7156.7-179.966.10000112.2C311 G314 G315C297-C311 HydrophobicContact CB-CB 3.71Å; C297-C311 WeakPolarHBondContact CB-SG 3.26Å; C297-C311 WeakPolarHBondContact SG-CA 3.3Å; C297-C311 WeakPolarHBondContact SG-CB 3.32Å; C297-C311 CovalentContact SG-SG 2.03Å; C297-C311 PolarHBondContact SG-SG 3.05Å; C297-G314 PolarHBondContact N-O 2.94Å; C297-G314 WeakPolarHBondContact O-CA 3.24Å; C297-G315 PolarHBondContact SG-N 2.79Å; C297-G315 VanDerWaalsContact SG-N 3.41Å; C297-G315 PolarHBondContact SG-O 2.69Å
298Y73.4Confident72.5Confident135 Ų13577.7 Ų77.753%0.52947%0.471SS..  trans-122.183.6-171.8-67.5-94.2000111.2P249P249-Y298 HydrophobicContact CB-CE2 4.49Å; P249-Y298 VanDerWaalsContact CB-OH 3.28Å; P249-Y298 WeakPolarHBondContact CB-OH 3.47Å; P249-Y298 PolarHBondContact O-OH 2.88Å
299G59.5Low72.4Confident44 Ų4476.3 Ų76.345%0.45445%0.454SS..SBendtrans74.7169.3168.900000116.2G301G299-G301 PolarHBondContact O-N 3.2Å
300V53.2Low72.3Confident150 Ų15075.5 Ų75.591%0.90945%0.447SS*.THydrogen-bonded Turntrans-72120.2173.9-780000110
301G55.6Low72.3Confident73 Ų7374.1 Ų74.175%0.75343%0.428SS*.THydrogen-bonded Turntrans106.5-8178.700000116.2G299G299-G301 PolarHBondContact O-N 3.2Å
302Q54.8Low72.2Confident155 Ų15571.2 Ų71.272%0.72442%0.415SS*.  trans-133.734.7174.8-66.1-169.3-12.800112.7N304Q302-N304 PolarHBondContact O-N 3.2Å
303S59.4Low72Confident56 Ų5673.3 Ų73.339%0.39242%0.423SS..  trans-80.198-177.953.80000112.4C305S303-C305 PolarHBondContact O-N 2.92Å
304N70.7Confident72Confident153 Ų15374.6 Ų74.682%0.81844%0.436SS*.  trans-7143165.5-67.7-7.9000112.1Q302Q302-N304 PolarHBondContact O-N 3.2Å
305C75.1Confident72Confident25 Ų2571.3 Ų71.317%0.16942%0.416CS..PPolyproline II helixtrans-81.7146.2179.5-670000110.9S303 Y309 C316S303-C305 PolarHBondContact O-N 2.92Å; C305-Y309 WeakPolarHBondContact CB-O 3.35Å; C305-C316 WeakPolarHBondContact CA-SG 2.98Å; C305-C316 HydrophobicContact CB-CB 3.71Å; C305-C316 WeakPolarHBondContact CB-SG 3.28Å; C305-C316 VanDerWaalsContact SG-CA 3.51Å; C305-C316 WeakPolarHBondContact SG-CB 3.33Å; C305-C316 CovalentContact SG-SG 2.04Å; C305-C316 PolarHBondContact SG-SG 2.56Å
306P74.5Confident72.2Confident63 Ų6369.9 Ų69.941%0.40941%0.406SS..PPolyproline II helixtrans-60.5159.5171.5-2032.4000111.4V294 N308 Y309V294-P306 HydrophobicContact CG2-CG 4.1Å; P306-N308 PolarHBondContact O-N 2.79Å; P306-Y309 HydrophobicContact CB-CD2 3.85Å; P306-Y309 HydrophobicContact CB-CE2 4.27Å; P306-Y309 HydrophobicContact CG-CD2 4.3Å; P306-Y309 WeakPolarHBondContact O-CB 3.35Å; P306-Y309 PolarHBondContact O-N 3.44Å
307V70Confident72.3Confident92 Ų9266 Ų6656%0.55839%0.386SS*.THydrogen-bonded Turntrans-51.1133.2173.4-179.10000109.9Y309 Q332V307-Y309 WeakPolarHBondContact O-CD2 3.45Å; V307-Q332 HydrophobicContact CG1-CB 3.76Å
308N71.9Confident72.4Confident45 Ų4567.1 Ų67.124%0.24139%0.393CS..THydrogen-bonded Turntrans7512.9-175.2-51.5-22.1000116.7P306 V319 Q332 L333P306-N308 PolarHBondContact O-N 2.79Å; N308-V319 PolarHBondContact O-N 2.81Å; N308-Q332 WeakPolarHBondContact OD1-CA 3.47Å; N308-Q332 WeakPolarHBondContact OD1-CB 3.4Å; N308-L333 PolarHBondContact OD1-N 3.24Å
309Y78.9Confident72.6Confident72 Ų7262.2 Ų62.228%0.28238%0.377SS..EExtended strand (participates in β ladder)trans-118.9132.2171.9-62.7-104.9000111.4V294 C305 P306 V307 C317 P318V294-Y309 HydrophobicContact CB-CE1 4.12Å; V294-Y309 HydrophobicContact CG1-CD1 4.24Å; V294-Y309 HydrophobicContact CG1-CE1 3.43Å; V294-Y309 VanDerWaalsContact CG1-CE1 3.43Å; V294-Y309 HydrophobicContact CG2-CD1 3.5Å; V294-Y309 VanDerWaalsContact CG2-CD1 3.5Å; V294-Y309 HydrophobicContact CG2-CD2 4.47Å; V294-Y309 HydrophobicContact CG2-CE1 3.52Å; V294-Y309 HydrophobicContact CG2-CE2 4.49Å; V294-Y309 HydrophobicContact CG2-CG 4.03Å; C305-Y309 WeakPolarHBondContact CB-O 3.35Å; P306-Y309 HydrophobicContact CB-CD2 3.85Å; P306-Y309 HydrophobicContact CB-CE2 4.27Å; P306-Y309 HydrophobicContact CG-CD2 4.3Å; P306-Y309 WeakPolarHBondContact O-CB 3.35Å; P306-Y309 PolarHBondContact O-N 3.44Å; V307-Y309 WeakPolarHBondContact O-CD2 3.45Å; Y309-C317 CarbonylContact C-O 3.52Å; Y309-C317 VanDerWaalsContact CA-O 3.3Å; Y309-C317 WeakPolarHBondContact CA-O 3.18Å; Y309-P318 HydrophobicContact CD1-CB 3.89Å; Y309-P318 HydrophobicContact CD1-CG 4.28Å; Y309-P318 VanDerWaalsContact CD1-N 3.29Å; Y309-P318 HydrophobicContact CE1-CB 3.65Å; Y309-P318 HydrophobicContact CE1-CG 3.9Å
310E77.4Confident73.5Confident69 Ų6966 Ų6632%0.32239%0.394SS..EExtended strand (participates in β ladder)trans-103.6158.1170.1-71.6-165.2150.600111.5I312 C316 C317 V319 L333 R349E310-I312 PolarHBondContact O-N 3.13Å; E310-C316 WeakPolarHBondContact O-CA 3.04Å; E310-C317 PolarHBondContact N-O 3.07Å; E310-C317 PolarHBondContact O-N 2.79Å; E310-V319 HydrophobicContact CB-CG1 3.85Å; E310-V319 HydrophobicContact CG-CG1 4.01Å; E310-V319 HydrophobicContact CG-CG2 3.98Å; E310-L333 HydrophobicContact CG-CD1 4.24Å; E310-R349 IonicContact OE1-CZ 3.96Å; E310-R349 IonicContact OE1-NH1 2.7Å; E310-R349 PolarHBondContact OE1-NH1 2.75Å
311C79.8Confident74.8Confident29 Ų2960.7 Ų60.720%0.19636%0.36CS..EExtended strand (participates in β ladder)trans-81.3102.7178.5-176.30000111.5C297C297-C311 HydrophobicContact CB-CB 3.71Å; C297-C311 WeakPolarHBondContact CB-SG 3.26Å; C297-C311 WeakPolarHBondContact SG-CA 3.3Å; C297-C311 WeakPolarHBondContact SG-CB 3.32Å; C297-C311 CovalentContact SG-SG 2.03Å; C297-C311 PolarHBondContact SG-SG 3.05Å
312I78.6Confident76Confident45 Ų4558.8 Ų58.823%0.23133%0.334CS..EExtended strand (participates in β ladder)trans-119.5124.7-179.9-50.8-179.3000109P288 E310 G314 G315 C317 V319P288-I312 HydrophobicContact CG-CD1 4.26Å; P288-I312 HydrophobicContact CG-CG2 3.81Å; E310-I312 PolarHBondContact O-N 3.13Å; I312-G314 PolarHBondContact O-N 3.34Å; I312-G315 PolarHBondContact N-O 2.93Å; I312-G315 PolarHBondContact O-N 3.11Å; I312-G315 VanDerWaalsContact O-O 3.06Å; I312-C317 HydrophobicContact CB-CB 4.08Å; I312-C317 HydrophobicContact CD1-CB 3.89Å; I312-C317 HydrophobicContact CG1-CB 4.07Å; I312-V319 HydrophobicContact CD1-CG1 4.19Å
313N76.6Confident77.4Confident139 Ų13955.5 Ų55.574%0.74333%0.325SS*.THydrogen-bonded Turntrans51.530.4179.3-61.9-26.2000114.9
314G77.6Confident78.5Confident29 Ų2953.3 Ų53.330%0.29931%0.309SS..THydrogen-bonded Turntrans83.27.3-178.800000115.1L296 C297 I312L296-G314 WeakPolarHBondContact CA-O 3.31Å; L296-G314 WeakPolarHBondContact CD2-O 3.14Å; C297-G314 PolarHBondContact N-O 2.94Å; C297-G314 WeakPolarHBondContact O-CA 3.24Å; I312-G314 PolarHBondContact O-N 3.34Å
315G83Confident78.7Confident0 Ų049.5 Ų49.50%029%0.293CS..EExtended strand (participates in β ladder)trans-119.2147.1170.300000112.8S295 C297 I312 C317S295-G315 CarbonylContact O-C 3.58Å; S295-G315 WeakPolarHBondContact O-CA 3.49Å; C297-G315 PolarHBondContact SG-N 2.79Å; C297-G315 VanDerWaalsContact SG-N 3.41Å; C297-G315 PolarHBondContact SG-O 2.69Å; I312-G315 PolarHBondContact N-O 2.93Å; I312-G315 PolarHBondContact O-N 3.11Å; I312-G315 VanDerWaalsContact O-O 3.06Å; G315-C317 PolarHBondContact O-N 2.93Å
316C85.7Confident78.8Confident0 Ų052.5 Ų52.50%031%0.308CS..EExtended strand (participates in β ladder)trans-74.9110.2168.2-65.50000109.4A293 V294 S295 C305 E310A293-C316 WeakPolarHBondContact CA-O 3.36Å; A293-C316 WeakPolarHBondContact CB-O 3.04Å; V294-C316 HydrophobicContact CG2-CB 3.98Å; V294-C316 PolarHBondContact N-O 3.05Å; V294-C316 VanDerWaalsContact N-O 3.08Å; S295-C316 PolarHBondContact O-N 3.05Å; S295-C316 WeakPolarHBondContact OG-CB 2.98Å; S295-C316 PolarHBondContact OG-SG 2.76Å; C305-C316 WeakPolarHBondContact CA-SG 2.98Å; C305-C316 HydrophobicContact CB-CB 3.71Å; C305-C316 WeakPolarHBondContact CB-SG 3.28Å; C305-C316 VanDerWaalsContact SG-CA 3.51Å; C305-C316 WeakPolarHBondContact SG-CB 3.33Å; C305-C316 CovalentContact SG-SG 2.04Å; C305-C316 PolarHBondContact SG-SG 2.56Å; E310-C316 WeakPolarHBondContact O-CA 3.04Å
317C84.2Confident79Confident2 Ų252.2 Ų52.21%0.01432%0.316CS..EExtended strand (participates in β ladder)trans-115.5134-173.1-73.60000110.5C287 Y309 E310 I312 G315 V319C287-C317 WeakPolarHBondContact CA-SG 3.46Å; C287-C317 HydrophobicContact CB-CB 3.67Å; C287-C317 WeakPolarHBondContact CB-SG 3.27Å; C287-C317 WeakPolarHBondContact SG-CA 3.37Å; C287-C317 WeakPolarHBondContact SG-CB 3.44Å; C287-C317 CovalentContact SG-SG 2.03Å; C287-C317 PolarHBondContact SG-SG 2.04Å; Y309-C317 CarbonylContact C-O 3.52Å; Y309-C317 VanDerWaalsContact CA-O 3.3Å; Y309-C317 WeakPolarHBondContact CA-O 3.18Å; E310-C317 PolarHBondContact N-O 3.07Å; E310-C317 PolarHBondContact O-N 2.79Å; I312-C317 HydrophobicContact CB-CB 4.08Å; I312-C317 HydrophobicContact CD1-CB 3.89Å; I312-C317 HydrophobicContact CG1-CB 4.07Å; G315-C317 PolarHBondContact O-N 2.93Å; C317-V319 PolarHBondContact O-N 2.04Å
318P81.2Confident79.6Confident34 Ų3453 Ų5322%0.22132%0.316CS..EExtended strand (participates in β ladder)trans-69.8126.8-17927.4-30.3000109Y309Y309-P318 HydrophobicContact CD1-CB 3.89Å; Y309-P318 HydrophobicContact CD1-CG 4.28Å; Y309-P318 VanDerWaalsContact CD1-N 3.29Å; Y309-P318 HydrophobicContact CE1-CB 3.65Å; Y309-P318 HydrophobicContact CE1-CG 3.9Å
319V78.1Confident80Confident31 Ų3157.4 Ų57.419%0.18834%0.335CS..PPolyproline II helixtrans-101147.5176.1-67.40000110.1N308 E310 I312 C317 L321 L333N308-V319 PolarHBondContact O-N 2.81Å; E310-V319 HydrophobicContact CB-CG1 3.85Å; E310-V319 HydrophobicContact CG-CG1 4.01Å; E310-V319 HydrophobicContact CG-CG2 3.98Å; I312-V319 HydrophobicContact CD1-CG1 4.19Å; C317-V319 PolarHBondContact O-N 2.04Å; V319-L321 PolarHBondContact O-N 3.1Å; V319-L333 HydrophobicContact CG2-CD1 3.64Å; V319-L333 HydrophobicContact CG2-CD2 4.22Å; V319-L333 HydrophobicContact CG2-CG 4.41Å
320P77.6Confident80.3Confident123 Ų12354.1 Ų54.180%0.79932%0.322SS*.PPolyproline II helixtrans-58.1128.9171.5-22.433.8000110.5
321L80.4Confident80.6Confident39 Ų3955 Ų5520%0.20433%0.329CS..PPolyproline II helixtrans-64.5134.5174-76.3158.3000109.6V319 A330 L333V319-L321 PolarHBondContact O-N 3.1Å; L321-A330 WeakPolarHBondContact CD1-O 3.5Å; L321-L333 HydrophobicContact CD2-CD2 4.36Å; L321-L333 HydrophobicContact CD2-CG 4.32Å
322P81.6Confident80.9Confident33 Ų3355.9 Ų55.921%0.21433%0.33CS..PPolyproline II helixtrans-65.4153.5-179.828.8-35.8000110.7A330 N348P322-A330 HydrophobicContact CG-CB 4Å; P322-A330 WeakPolarHBondContact O-CB 3.34Å; P322-A330 PolarHBondContact O-N 3.46Å; P322-N348 WeakPolarHBondContact CG-O 3.36Å
323V83.2Confident81.1Confident87 Ų8755.6 Ų55.653%0.52733%0.329SS..BIsolated β-bridgetrans-89.4130.8178.6-176.20000109.5
324C82.5Confident81.4Confident9 Ų949.4 Ų49.46%0.06130%0.297CS..PPolyproline II helixtrans-76.8166179.9-62.40000112.1D326 G327 I328 A330 C352C324-D326 WeakPolarHBondContact CB-OD1 3.47Å; C324-D326 PolarHBondContact O-N 2.67Å; C324-D326 VanDerWaalsContact O-N 3.09Å; C324-G327 PolarHBondContact O-N 2.83Å; C324-I328 VanDerWaalsContact CB-O 3.29Å; C324-I328 WeakPolarHBondContact CB-O 3.26Å; C324-I328 PolarHBondContact N-O 2.88Å; C324-A330 VanDerWaalsContact SG-CA 3.56Å; C324-C352 WeakPolarHBondContact CA-SG 3.42Å; C324-C352 HydrophobicContact CB-CB 3.68Å; C324-C352 WeakPolarHBondContact CB-SG 3.39Å; C324-C352 WeakPolarHBondContact SG-CA 3.35Å; C324-C352 WeakPolarHBondContact SG-CB 3.48Å; C324-C352 CovalentContact SG-SG 2.03Å; C324-C352 PolarHBondContact SG-SG 2.83Å
325P75.8Confident81.7Confident73 Ų7353.4 Ų53.447%0.47432%0.32SS..THydrogen-bonded Turntrans-61.1-19-177.8-25.135.7000115.4F347 Y366P325-F347 HydrophobicContact CG-CD1 3.96Å; P325-F347 HydrophobicContact CG-CD2 4.41Å; P325-F347 HydrophobicContact CG-CE1 3.73Å; P325-F347 HydrophobicContact CG-CE2 4.22Å; P325-F347 HydrophobicContact CG-CG 4.29Å; P325-F347 HydrophobicContact CG-CZ 3.87Å; P325-Y366 HydrophobicContact CG-CE1 4.16Å
326D76Confident81.5Confident89 Ų8957 Ų5748%0.47634%0.339SS..THydrogen-bonded Turntrans-87.9-2.6175.660.10.5000113.7C324 I328C324-D326 WeakPolarHBondContact CB-OD1 3.47Å; C324-D326 PolarHBondContact O-N 2.67Å; C324-D326 VanDerWaalsContact O-N 3.09Å; D326-I328 WeakPolarHBondContact OD1-CB 3.17Å; D326-I328 PolarHBondContact OD1-N 3.01Å; D326-I328 WeakPolarHBondContact OD2-CD1 3.43Å
327G79.8Confident81Confident56 Ų5660.2 Ų60.258%0.57736%0.356SS*.SBendtrans85.80-176.300000114.8C324C324-G327 PolarHBondContact O-N 2.83Å
328I81.9Confident80.8Confident109 Ų10968 Ų6856%0.55940%0.397SS*.PPolyproline II helixtrans-84149.2177.5-54.3-177.4000109.3C324 D326C324-I328 VanDerWaalsContact CB-O 3.29Å; C324-I328 WeakPolarHBondContact CB-O 3.26Å; C324-I328 PolarHBondContact N-O 2.88Å; D326-I328 WeakPolarHBondContact OD1-CB 3.17Å; D326-I328 PolarHBondContact OD1-N 3.01Å; D326-I328 WeakPolarHBondContact OD2-CD1 3.43Å
329Q81.4Confident80.8Confident137 Ų13769.1 Ų69.164%0.6440%0.403SS*.BIsolated β-bridgetrans-70.2138.9171.5-73-180-18.800110.7
330A84.3Confident81Confident3 Ų368.5 Ų68.53%0.02540%0.4CS..PPolyproline II helixtrans-58.514517500000112L321 P322 C324 Q332 G350 C351L321-A330 WeakPolarHBondContact CD1-O 3.5Å; P322-A330 HydrophobicContact CG-CB 4Å; P322-A330 WeakPolarHBondContact O-CB 3.34Å; P322-A330 PolarHBondContact O-N 3.46Å; C324-A330 VanDerWaalsContact SG-CA 3.56Å; A330-Q332 PolarHBondContact O-N 2.83Å; A330-G350 VanDerWaalsContact CB-CA 3.4Å; A330-C351 WeakPolarHBondContact CA-O 3.38Å
331L84Confident81.3Confident88 Ų8865.3 Ų65.346%0.46138%0.379SS..SBendtrans-65.5-39.6-175179.563000112.7P341 Y344 C351L331-P341 HydrophobicContact CD2-CG 3.87Å; L331-Y344 HydrophobicContact CB-CD1 4.31Å; L331-Y344 HydrophobicContact CB-CE1 4.1Å; L331-Y344 HydrophobicContact CD2-CD1 4.34Å; L331-Y344 HydrophobicContact CD2-CD2 4.45Å; L331-Y344 HydrophobicContact CD2-CE1 4.09Å; L331-Y344 HydrophobicContact CD2-CE2 4.21Å; L331-C351 HydrophobicContact CB-CB 4.33Å; L331-C351 PolarHBondContact N-O 3.24Å
332Q84.9Confident81.3Confident48 Ų4868.6 Ų68.622%0.22441%0.412CS..SBendtrans-157.6169.1175.764.1-179.711.400110.4V307 N308 A330 T339 G350 C351V307-Q332 HydrophobicContact CG1-CB 3.76Å; N308-Q332 WeakPolarHBondContact OD1-CA 3.47Å; N308-Q332 WeakPolarHBondContact OD1-CB 3.4Å; A330-Q332 PolarHBondContact O-N 2.83Å; Q332-T339 PolarHBondContact NE2-O 2.81Å; Q332-G350 WeakPolarHBondContact O-CA 3.46Å; Q332-C351 HydrophobicContact CG-CB 4.06Å; Q332-C351 PolarHBondContact O-N 3.08Å
333L83.9Confident81.2Confident38 Ų3869 Ų6920%0.19942%0.422CS..BIsolated β-bridgetrans-68.1147.3167-64174.1000111.9N308 E310 V319 L321 R349N308-L333 PolarHBondContact OD1-N 3.24Å; E310-L333 HydrophobicContact CG-CD1 4.24Å; V319-L333 HydrophobicContact CG2-CD1 3.64Å; V319-L333 HydrophobicContact CG2-CD2 4.22Å; V319-L333 HydrophobicContact CG2-CG 4.41Å; L321-L333 HydrophobicContact CD2-CD2 4.36Å; L321-L333 HydrophobicContact CD2-CG 4.32Å; L333-R349 CarbonylContact C-O 3.58Å; L333-R349 VanDerWaalsContact CA-O 3.24Å; L333-R349 WeakPolarHBondContact CA-O 3.11Å
334C82.3Confident81.3Confident10 Ų1068.6 Ų68.67%0.06841%0.412CS..  trans-138.1154.317860.20000112.7T339 C346 R349 G350C334-T339 WeakPolarHBondContact CA-OG1 3.03Å; C334-T339 WeakPolarHBondContact CB-OG1 3.04Å; C334-C346 HydrophobicContact CB-CB 3.82Å; C334-C346 WeakPolarHBondContact CB-SG 2.97Å; C334-C346 WeakPolarHBondContact SG-CA 3.46Å; C334-C346 WeakPolarHBondContact SG-CB 3.43Å; C334-C346 CovalentContact SG-SG 2.03Å; C334-C346 PolarHBondContact SG-SG 3.01Å; C334-R349 PolarHBondContact N-O 3.26Å; C334-R349 PolarHBondContact SG-O 3.22Å; C334-G350 PolarHBondContact SG-N 3.26Å; C334-G350 VanDerWaalsContact SG-N 3.38Å; C334-G350 PolarHBondContact SG-O 2.98Å
335S83.5Confident81.3Confident112 Ų11268.2 Ų68.278%0.78341%0.409SS*.SBendtrans-105.2-29.1171.7-62.80000112.1T339S335-T339 PolarHBondContact N-OG1 3.02Å; S335-T339 VanDerWaalsContact N-OG1 3.15Å
336D79.7Confident81.6Confident75 Ų7566.1 Ų66.140%0.40140%0.396SS..SBendtrans-155.9172.3-178.75549000109.4L338 T339 C346D336-L338 PolarHBondContact O-N 2.88Å; D336-L338 WeakPolarHBondContact OD1-CA 3.43Å; D336-L338 WeakPolarHBondContact OD1-CB 3.06Å; D336-L338 PolarHBondContact OD1-N 3.24Å; D336-T339 PolarHBondContact N-OG1 3.13Å; D336-T339 PolarHBondContact O-N 3.04Å; D336-T339 PolarHBondContact O-OG1 3.38Å; D336-T339 WeakPolarHBondContact OD1-CG2 3.33Å; D336-T339 PolarHBondContact OD1-N 3.22Å; D336-T339 PolarHBondContact OD1-OG1 3.13Å; D336-C346 WeakPolarHBondContact O-CB 3.07Å
337D74.4Confident82Confident68 Ų6863.7 Ų63.736%0.36438%0.381SS..G310 helixtrans-64.3-26.7177.6-65.6-61000113.4T339 C340 G345 C346D337-T339 VanDerWaalsContact C-N 3.28Å; D337-T339 PolarHBondContact O-N 3.33Å; D337-C340 WeakPolarHBondContact O-CB 3.49Å; D337-C340 PolarHBondContact O-N 3.45Å; D337-C340 VanDerWaalsContact O-N 3.08Å; D337-G345 VanDerWaalsContact OD1-CA 3.25Å; D337-G345 WeakPolarHBondContact OD1-CA 3.43Å; D337-C346 PolarHBondContact OD1-N 3.06Å
338L79.7Confident82Confident165 Ų16565.6 Ų65.686%0.86438%0.379SS*.G310 helixtrans-70.8-24.7-179.9-70.3148.8000112.2D336 C340D336-L338 PolarHBondContact O-N 2.88Å; D336-L338 WeakPolarHBondContact OD1-CA 3.43Å; D336-L338 WeakPolarHBondContact OD1-CB 3.06Å; D336-L338 PolarHBondContact OD1-N 3.24Å; L338-C340 PolarHBondContact O-N 2.79Å
339T82.7Confident82Confident59 Ų5968 Ų6836%0.36238%0.381SS..G310 helixtrans-74.9-2.7170.2560000114.1Q332 C334 S335 D336 D337Q332-T339 PolarHBondContact NE2-O 2.81Å; C334-T339 WeakPolarHBondContact CA-OG1 3.03Å; C334-T339 WeakPolarHBondContact CB-OG1 3.04Å; S335-T339 PolarHBondContact N-OG1 3.02Å; S335-T339 VanDerWaalsContact N-OG1 3.15Å; D336-T339 PolarHBondContact N-OG1 3.13Å; D336-T339 PolarHBondContact O-N 3.04Å; D336-T339 PolarHBondContact O-OG1 3.38Å; D336-T339 WeakPolarHBondContact OD1-CG2 3.33Å; D336-T339 PolarHBondContact OD1-N 3.22Å; D336-T339 PolarHBondContact OD1-OG1 3.13Å; D337-T339 VanDerWaalsContact C-N 3.28Å; D337-T339 PolarHBondContact O-N 3.33Å
340C82.3Confident82.1Confident18 Ų1861.5 Ų61.512%0.12235%0.35CS..SBendtrans-101.2148.1179-66.80000113.9D337 L338 C351D337-C340 WeakPolarHBondContact O-CB 3.49Å; D337-C340 PolarHBondContact O-N 3.45Å; D337-C340 VanDerWaalsContact O-N 3.08Å; L338-C340 PolarHBondContact O-N 2.79Å; C340-C351 WeakPolarHBondContact CA-SG 3.04Å; C340-C351 HydrophobicContact CB-CB 3.88Å; C340-C351 WeakPolarHBondContact CB-SG 3.35Å; C340-C351 WeakPolarHBondContact SG-CA 3.04Å; C340-C351 WeakPolarHBondContact SG-CB 3.36Å; C340-C351 CovalentContact SG-SG 2.05Å; C340-C351 PolarHBondContact SG-SG 2.92Å
341P83.8Confident82.3Confident56 Ų5661.4 Ų61.436%0.36435%0.349SS..PPolyproline II helixtrans-64.1155.1173.1-22.935.9000112.5L331 G343 Y344L331-P341 HydrophobicContact CD2-CG 3.87Å; P341-G343 PolarHBondContact O-N 3.39Å; P341-Y344 HydrophobicContact CB-CD2 4.32Å; P341-Y344 WeakPolarHBondContact O-CB 3.37Å; P341-Y344 PolarHBondContact O-N 2.9Å
342A80.2Confident82.4Confident107 Ų10757.2 Ų57.288%0.88433%0.327SS*.THydrogen-bonded Turntrans-52.7128.717800000112.1
343G79.1Confident82.4Confident42 Ų4261 Ų6143%0.43334%0.343SS..THydrogen-bonded Turntrans90.80.1-173.200000115P341 L354P341-G343 PolarHBondContact O-N 3.39Å; G343-L354 PolarHBondContact O-N 3.03Å
344Y85.1Confident82.2Confident79 Ų7960.4 Ų60.431%0.3134%0.34SS..EExtended strand (participates in β ladder)trans-120.2149.5173.3-65.2-105.5000110.8L331 P341 C352 K353L331-Y344 HydrophobicContact CB-CD1 4.31Å; L331-Y344 HydrophobicContact CB-CE1 4.1Å; L331-Y344 HydrophobicContact CD2-CD1 4.34Å; L331-Y344 HydrophobicContact CD2-CD2 4.45Å; L331-Y344 HydrophobicContact CD2-CE1 4.09Å; L331-Y344 HydrophobicContact CD2-CE2 4.21Å; P341-Y344 HydrophobicContact CB-CD2 4.32Å; P341-Y344 WeakPolarHBondContact O-CB 3.37Å; P341-Y344 PolarHBondContact O-N 2.9Å; Y344-C352 CarbonylContact C-O 3.58Å; Y344-C352 WeakPolarHBondContact CA-O 3.42Å; Y344-C352 WeakPolarHBondContact CB-O 3.28Å; Y344-K353 HydrophobicContact CD1-CB 4.18Å; Y344-K353 HydrophobicContact CE1-CB 3.92Å
345G82.4Confident81.9Confident1 Ų162.1 Ų62.11%0.0135%0.348CS..EExtended strand (participates in β ladder)trans-131.3163.6172.500000111.2D337 F347 C351 C352D337-G345 VanDerWaalsContact OD1-CA 3.25Å; D337-G345 WeakPolarHBondContact OD1-CA 3.43Å; G345-F347 PolarHBondContact O-N 3.27Å; G345-C351 WeakPolarHBondContact O-CA 3.35Å; G345-C352 PolarHBondContact N-O 3.42Å; G345-C352 PolarHBondContact O-N 3.01Å
346C83.2Confident81.7Confident29 Ų2962.3 Ų62.320%0.19634%0.339CS..EExtended strand (participates in β ladder)trans-87.2107.8-173-169.10000111.4C334 D336 D337C334-C346 HydrophobicContact CB-CB 3.82Å; C334-C346 WeakPolarHBondContact CB-SG 2.97Å; C334-C346 WeakPolarHBondContact SG-CA 3.46Å; C334-C346 WeakPolarHBondContact SG-CB 3.43Å; C334-C346 CovalentContact SG-SG 2.03Å; C334-C346 PolarHBondContact SG-SG 3.01Å; D336-C346 WeakPolarHBondContact O-CB 3.07Å; D337-C346 PolarHBondContact OD1-N 3.06Å
347F83.1Confident81.4Confident37 Ų3759 Ų5916%0.16232%0.321CS..EExtended strand (participates in β ladder)trans-122.5120.9178.1-177.1-95.9000110.3P325 G345 R349 G350 C352 Y366 Q368P325-F347 HydrophobicContact CG-CD1 3.96Å; P325-F347 HydrophobicContact CG-CD2 4.41Å; P325-F347 HydrophobicContact CG-CE1 3.73Å; P325-F347 HydrophobicContact CG-CE2 4.22Å; P325-F347 HydrophobicContact CG-CG 4.29Å; P325-F347 HydrophobicContact CG-CZ 3.87Å; G345-F347 PolarHBondContact O-N 3.27Å; F347-R349 VanDerWaalsContact C-N 3.29Å; F347-R349 PolarHBondContact O-N 3.02Å; F347-G350 PolarHBondContact N-O 3.37Å; F347-G350 PolarHBondContact O-N 3.12Å; F347-C352 HydrophobicContact CB-CB 4.14Å; F347-Y366 HydrophobicContact CB-CD2 3.75Å; F347-Y366 HydrophobicContact CB-CE2 3.93Å; F347-Y366 HydrophobicContact CB-CG 4.08Å; F347-Y366 HydrophobicContact CD2-CD1 4.11Å; F347-Y366 HydrophobicContact CD2-CD2 4.49Å; F347-Y366 AromaticContact CD2-CG 3.96Å; F347-Y366 HydrophobicContact CD2-CG 3.96Å; F347-Y366 HydrophobicContact CG-CG 4.4Å; F347-Q368 HydrophobicContact CD2-CG 4.49Å; F347-Q368 HydrophobicContact CE2-CG 4.39Å
348N80.9Confident81.2Confident97 Ų9758.3 Ų58.352%0.51932%0.321SS..THydrogen-bonded Turntrans49.645.2-178.8-68.3-13.9000113.7P322 G350 Q368P322-N348 WeakPolarHBondContact CG-O 3.36Å; N348-G350 PolarHBondContact O-N 3.2Å; N348-Q368 PolarHBondContact OD1-NE2 3.26Å
349R82.3Confident80.6Confident160 Ų16052.6 Ų52.660%0.60429%0.293SS*.THydrogen-bonded Turntrans64.911.3-172.8-62.3-176163.4-153.3-6.5116.1E310 L333 C334 F347E310-R349 IonicContact OE1-CZ 3.96Å; E310-R349 IonicContact OE1-NH1 2.7Å; E310-R349 PolarHBondContact OE1-NH1 2.75Å; L333-R349 CarbonylContact C-O 3.58Å; L333-R349 VanDerWaalsContact CA-O 3.24Å; L333-R349 WeakPolarHBondContact CA-O 3.11Å; C334-R349 PolarHBondContact N-O 3.26Å; C334-R349 PolarHBondContact SG-O 3.22Å; F347-R349 VanDerWaalsContact C-N 3.29Å; F347-R349 PolarHBondContact O-N 3.02Å
350G83.4Confident80Confident0 Ų052.6 Ų52.60%030%0.304CS..EExtended strand (participates in β ladder)trans-113.7137.9174.100000113.7A330 Q332 C334 F347 N348 C352A330-G350 VanDerWaalsContact CB-CA 3.4Å; Q332-G350 WeakPolarHBondContact O-CA 3.46Å; C334-G350 PolarHBondContact SG-N 3.26Å; C334-G350 VanDerWaalsContact SG-N 3.38Å; C334-G350 PolarHBondContact SG-O 2.98Å; F347-G350 PolarHBondContact N-O 3.37Å; F347-G350 PolarHBondContact O-N 3.12Å; N348-G350 PolarHBondContact O-N 3.2Å; G350-C352 PolarHBondContact O-N 3.41Å; G350-C352 VanDerWaalsContact O-N 3.1Å
351C87.5Confident79.6Confident0 Ų056.3 Ų56.30%032%0.322CS..EExtended strand (participates in β ladder)trans-69.7103.1165.2-67.50000110.1A330 L331 Q332 C340 G345A330-C351 WeakPolarHBondContact CA-O 3.38Å; L331-C351 HydrophobicContact CB-CB 4.33Å; L331-C351 PolarHBondContact N-O 3.24Å; Q332-C351 HydrophobicContact CG-CB 4.06Å; Q332-C351 PolarHBondContact O-N 3.08Å; C340-C351 WeakPolarHBondContact CA-SG 3.04Å; C340-C351 HydrophobicContact CB-CB 3.88Å; C340-C351 WeakPolarHBondContact CB-SG 3.35Å; C340-C351 WeakPolarHBondContact SG-CA 3.04Å; C340-C351 WeakPolarHBondContact SG-CB 3.36Å; C340-C351 CovalentContact SG-SG 2.05Å; C340-C351 PolarHBondContact SG-SG 2.92Å; G345-C351 WeakPolarHBondContact O-CA 3.35Å
352C86.1Confident79Confident1 Ų156.5 Ų56.51%0.00733%0.328CS..EExtended strand (participates in β ladder)trans-108147.7-179.7-68.10000110.6C324 Y344 G345 F347 G350 L354 Y366C324-C352 WeakPolarHBondContact CA-SG 3.42Å; C324-C352 HydrophobicContact CB-CB 3.68Å; C324-C352 WeakPolarHBondContact CB-SG 3.39Å; C324-C352 WeakPolarHBondContact SG-CA 3.35Å; C324-C352 WeakPolarHBondContact SG-CB 3.48Å; C324-C352 CovalentContact SG-SG 2.03Å; C324-C352 PolarHBondContact SG-SG 2.83Å; Y344-C352 CarbonylContact C-O 3.58Å; Y344-C352 WeakPolarHBondContact CA-O 3.42Å; Y344-C352 WeakPolarHBondContact CB-O 3.28Å; G345-C352 PolarHBondContact N-O 3.42Å; G345-C352 PolarHBondContact O-N 3.01Å; F347-C352 HydrophobicContact CB-CB 4.14Å; G350-C352 PolarHBondContact O-N 3.41Å; G350-C352 VanDerWaalsContact O-N 3.1Å; C352-L354 PolarHBondContact O-N 2.93Å; C352-Y366 HydrophobicContact CB-CE2 3.79Å; C352-Y366 WeakPolarHBondContact CB-OH 3.49Å; C352-Y366 PolarHBondContact O-OH 2.95Å
353K85.3Confident78.7Confident128 Ų12851.5 Ų51.556%0.55729%0.286SS*.EExtended strand (participates in β ladder)trans-72.4122.5-173.8-177.7178.8175.2-177.30111Y344 Y366Y344-K353 HydrophobicContact CD1-CB 4.18Å; Y344-K353 HydrophobicContact CE1-CB 3.92Å; K353-Y366 PolarHBondContact N-OH 2.03Å; K353-Y366 PolarHBondContact O-OH 2.03Å
354L80.3Confident78.5Confident25 Ų2554.4 Ų54.413%0.13129%0.292CS..PPolyproline II helixtrans-57.3137.8-176.6-70.5163.9000111.3G343 C352 Y366G343-L354 PolarHBondContact O-N 3.03Å; C352-L354 PolarHBondContact O-N 2.93Å; L354-Y366 HydrophobicContact CD2-CD2 4.4Å; L354-Y366 HydrophobicContact CD2-CE2 4.24Å
355I76.1Confident78.1Confident46 Ų4652.8 Ų52.824%0.23629%0.288CS..PPolyproline II helixtrans-76.7135.4-174.2-59.7178.9000108.6C357 S363 Y366 N383 A385I355-C357 PolarHBondContact O-N 3.41Å; I355-S363 PolarHBondContact N-OG 2.97Å; I355-S363 VanDerWaalsContact O-CB 3.27Å; I355-S363 WeakPolarHBondContact O-CB 3.04Å; I355-S363 PolarHBondContact O-N 2.79Å; I355-S363 PolarHBondContact O-OG 2.9Å; I355-Y366 HydrophobicContact CD1-CE1 4.16Å; I355-Y366 HydrophobicContact CG1-CE1 4.14Å; I355-N383 WeakPolarHBondContact CD1-O 3.05Å; I355-A385 HydrophobicContact CB-CB 3.74Å; I355-A385 HydrophobicContact CD1-CB 3.96Å; I355-A385 HydrophobicContact CG1-CB 4.15Å; I355-A385 HydrophobicContact CG2-CB 4.44Å
356I78.1Confident77.9Confident116 Ų11653.5 Ų53.560%0.59529%0.29SS*.BIsolated β-bridgetrans-76.6120.9172.4-56.5177.8000107.9
357C74.5Confident77.5Confident4 Ų453 Ų533%0.02729%0.287CS..PPolyproline II helixtrans-68161.2179.2-57.50000111.2I355 T359 G360 I361 C387I355-C357 PolarHBondContact O-N 3.41Å; C357-T359 PolarHBondContact O-N 2.02Å; C357-G360 PolarHBondContact O-N 2.84Å; C357-I361 WeakPolarHBondContact CB-O 3.15Å; C357-I361 PolarHBondContact N-O 2.99Å; C357-I361 PolarHBondContact SG-O 3.42Å; C357-I361 VanDerWaalsContact SG-O 3.35Å; C357-C387 HydrophobicContact CB-CB 3.68Å; C357-C387 WeakPolarHBondContact CB-SG 3.02Å; C357-C387 WeakPolarHBondContact SG-CA 3.45Å; C357-C387 WeakPolarHBondContact SG-CB 3.22Å; C357-C387 CovalentContact SG-SG 2.03Å; C357-C387 PolarHBondContact SG-SG 3.36Å
358P69Low76.6Confident55 Ų5556.2 Ų56.236%0.35730%0.302SS..THydrogen-bonded Turntrans-55.7-20.6177.1-27.136.1000114.8G360 F382 F401P358-G360 VanDerWaalsContact C-N 3.31Å; P358-F382 HydrophobicContact CG-CD1 3.93Å; P358-F382 HydrophobicContact CG-CE1 3.5Å; P358-F382 HydrophobicContact CG-CE2 4.19Å; P358-F382 HydrophobicContact CG-CG 4.44Å; P358-F382 HydrophobicContact CG-CZ 3.66Å; P358-F401 HydrophobicContact CG-CD1 4.27Å
359T67.6Low75.4Confident45 Ų4554.9 Ų54.928%0.27631%0.311SS..THydrogen-bonded Turntrans-81-0.7175.752.10000114.4C357 I361 P390 F401C357-T359 PolarHBondContact O-N 2.02Å; T359-I361 PolarHBondContact O-N 3.44Å; T359-P390 HydrophobicContact CG2-CB 4Å; T359-P390 HydrophobicContact CG2-CG 4.39Å; T359-F401 HydrophobicContact CG2-CE1 4.36Å
360G69.5Low73.3Confident58 Ų5855 Ų5560%0.59833%0.329SS*.SBendtrans79-6.8-174.100000114.8C357 P358C357-G360 PolarHBondContact O-N 2.84Å; P358-G360 VanDerWaalsContact C-N 3.31Å
361I74.2Confident71.3Confident97 Ų9758.7 Ų58.750%0.49737%0.367SS..PPolyproline II helixtrans-81.4141.3177.4-54.8172.7000109.1C357 T359 P388C357-I361 WeakPolarHBondContact CB-O 3.15Å; C357-I361 PolarHBondContact N-O 2.99Å; C357-I361 PolarHBondContact SG-O 3.42Å; C357-I361 VanDerWaalsContact SG-O 3.35Å; T359-I361 PolarHBondContact O-N 3.44Å; I361-P388 HydrophobicContact CB-CG 4.5Å; I361-P388 HydrophobicContact CD1-CG 4.07Å; I361-P388 HydrophobicContact CG2-CG 4.39Å
362A70.2Confident69.1Low59 Ų5966.7 Ų66.749%0.48841%0.405SS..BIsolated β-bridgetrans-68.4139172.300000111.2
363S75.7Confident67.4Low2 Ų271.4 Ų71.41%0.01444%0.438CS..PPolyproline II helixtrans-61.5143.1174.365.80000111.6I355 A385 C386I355-S363 PolarHBondContact N-OG 2.97Å; I355-S363 VanDerWaalsContact O-CB 3.27Å; I355-S363 WeakPolarHBondContact O-CB 3.04Å; I355-S363 PolarHBondContact O-N 2.79Å; I355-S363 PolarHBondContact O-OG 2.9Å; S363-A385 VanDerWaalsContact CB-CB 3.45Å; S363-C386 WeakPolarHBondContact CA-O 3.32Å
364N74Confident66.4Low103 Ų10370.7 Ų70.755%0.55144%0.444SS*.SBendtrans-70.4-38.1-177.4-167.249.8000113L379 C386N364-L379 HydrophobicContact CB-CD1 3.75Å; N364-C386 PolarHBondContact N-O 3.31Å
365Q76.4Confident65.9Low46 Ų4670.8 Ų70.822%0.21545%0.447CS..SBendtrans-160.8167.2-176.361.1-175.480.900109.1C386Q365-C386 HydrophobicContact CG-CB 3.8Å; Q365-C386 PolarHBondContact O-N 3.04Å
366Y77.7Confident65.7Low15 Ų1571.3 Ų71.36%0.05945%0.453CS..BIsolated β-bridgetrans-76.3149168.1-67.4-82.8000111.6P325 F347 C352 K353 L354 I355 G384P325-Y366 HydrophobicContact CG-CE1 4.16Å; F347-Y366 HydrophobicContact CB-CD2 3.75Å; F347-Y366 HydrophobicContact CB-CE2 3.93Å; F347-Y366 HydrophobicContact CB-CG 4.08Å; F347-Y366 HydrophobicContact CD2-CD1 4.11Å; F347-Y366 HydrophobicContact CD2-CD2 4.49Å; F347-Y366 AromaticContact CD2-CG 3.96Å; F347-Y366 HydrophobicContact CD2-CG 3.96Å; F347-Y366 HydrophobicContact CG-CG 4.4Å; C352-Y366 HydrophobicContact CB-CE2 3.79Å; C352-Y366 WeakPolarHBondContact CB-OH 3.49Å; C352-Y366 PolarHBondContact O-OH 2.95Å; K353-Y366 PolarHBondContact N-OH 2.03Å; K353-Y366 PolarHBondContact O-OH 2.03Å; L354-Y366 HydrophobicContact CD2-CD2 4.4Å; L354-Y366 HydrophobicContact CD2-CE2 4.24Å; I355-Y366 HydrophobicContact CD1-CE1 4.16Å; I355-Y366 HydrophobicContact CG1-CE1 4.14Å; Y366-G384 CarbonylContact C-O 3.43Å; Y366-G384 WeakPolarHBondContact CA-O 3.5Å; Y366-G384 WeakPolarHBondContact CD1-O 3.44Å
367C75.9Confident65.2Low20 Ų2071.2 Ų71.214%0.13547%0.47CS..  trans-106.1125.7166.142.70000109.8C381 G384 A385C367-C381 HydrophobicContact CB-CB 3.8Å; C367-C381 WeakPolarHBondContact CB-SG 3.37Å; C367-C381 VanDerWaalsContact SG-CA 3.5Å; C367-C381 WeakPolarHBondContact SG-CB 3.49Å; C367-C381 CovalentContact SG-SG 2.03Å; C367-C381 PolarHBondContact SG-SG 3.46Å; C367-G384 PolarHBondContact N-O 3.36Å; C367-A385 VanDerWaalsContact SG-C 3.54Å; C367-A385 PolarHBondContact SG-N 2.78Å
368Q64.7Low65Low104 Ų10474 Ų7449%0.48650%0.499SS..  trans-105.1143.1177.4-62.1-158.9-36.700111.1F347 N348F347-Q368 HydrophobicContact CD2-CG 4.49Å; F347-Q368 HydrophobicContact CE2-CG 4.39Å; N348-Q368 PolarHBondContact OD1-NE2 3.26Å
369G54.1Low65.3Low68 Ų6873.3 Ų73.370%0.70149%0.492SS*.SBendtrans97.7144.1168.800000115.6G371G369-G371 PolarHBondContact O-N 3.02Å
370V39.8Very low65.7Low163 Ų16373.7 Ų73.799%0.98849%0.494SS*.SBendtrans-85.995.2175.6-172.70000108.9
371G40.3Very low66Low77 Ų7774.3 Ų74.379%0.79449%0.489SS*.SBendtrans101.41.9163.300000118.2G369G369-G371 PolarHBondContact O-N 3.02Å
372Q41.5Very low66Low168 Ų16871.6 Ų71.679%0.78547%0.473SS*.  trans-141.2113176.6-75.8-174.3-29.800113.5
373S51.2Low66.1Low101 Ų10174.8 Ų74.871%0.70648%0.482SS*.  trans57.4141.6154.950.80000120
374T63.6Low65.9Low112 Ų11276 Ų7669%0.68750%0.495SS*.  cis-149.3113.5-13.923.70000106.9
375C69.2Low65.9Low28 Ų2871.1 Ų71.119%0.18947%0.469CS..PPolyproline II helixtrans-72.6140.9153.5-65.80000108.2L379 C386C375-L379 HydrophobicContact CB-CB 3.88Å; C375-L379 WeakPolarHBondContact CB-O 3.23Å; C375-C386 WeakPolarHBondContact CA-SG 3.28Å; C375-C386 HydrophobicContact CB-CB 3.79Å; C375-C386 WeakPolarHBondContact CB-SG 2.99Å; C375-C386 WeakPolarHBondContact SG-CA 3.36Å; C375-C386 WeakPolarHBondContact SG-CB 3.42Å; C375-C386 CovalentContact SG-SG 2.05Å; C375-C386 PolarHBondContact SG-SG 3.4Å
376P72.6Confident66.2Low57 Ų5769 Ų6937%0.3746%0.459SS..PPolyproline II helixtrans-53154.1173.6-28.233.3000113G378 L379P376-G378 PolarHBondContact O-N 2.87Å; P376-L379 HydrophobicContact CB-CD1 4.15Å; P376-L379 HydrophobicContact CG-CD1 4.1Å; P376-L379 WeakPolarHBondContact O-CB 3.36Å; P376-L379 PolarHBondContact O-N 3.11Å
377A67.7Low66.3Low114 Ų11468.2 Ų68.294%0.94246%0.456SS*.THydrogen-bonded Turntrans-55125.1-178.800000111.6
378G69.3Low66.6Low62 Ų6269 Ų6964%0.63946%0.461SS*.THydrogen-bonded Turntrans98.3-11.6-17300000115.1P376P376-G378 PolarHBondContact O-N 2.87Å
379L76.9Confident67.2Low41 Ų4166 Ų6622%0.21545%0.448CS..EExtended strand (participates in β ladder)trans-107.6146174.8-59.1175.8000110.7N364 C375 P376 C386 C387 P388N364-L379 HydrophobicContact CB-CD1 3.75Å; C375-L379 HydrophobicContact CB-CB 3.88Å; C375-L379 WeakPolarHBondContact CB-O 3.23Å; P376-L379 HydrophobicContact CB-CD1 4.15Å; P376-L379 HydrophobicContact CG-CD1 4.1Å; P376-L379 WeakPolarHBondContact O-CB 3.36Å; P376-L379 PolarHBondContact O-N 3.11Å; L379-C386 HydrophobicContact CB-CB 4.31Å; L379-C386 HydrophobicContact CD1-CB 4.36Å; L379-C387 WeakPolarHBondContact CA-O 3.46Å; L379-P388 HydrophobicContact CD2-CB 3.85Å; L379-P388 HydrophobicContact CD2-CG 4.43Å
380T75.9Confident68.4Low52 Ų5263.4 Ų63.432%0.31942%0.419SS..EExtended strand (participates in β ladder)trans-126.9156174.2-1640000111.8C387 L389 F401T380-C387 PolarHBondContact N-O 3.08Å; T380-C387 PolarHBondContact O-N 2.7Å; T380-L389 HydrophobicContact CG2-CD1 4.15Å; T380-L389 HydrophobicContact CG2-CD2 3.83Å; T380-L389 HydrophobicContact CG2-CG 3.74Å; T380-F401 HydrophobicContact CG2-CD2 3.79Å; T380-F401 HydrophobicContact CG2-CE2 3.33Å; T380-F401 HydrophobicContact CG2-CZ 4.21Å
381C75Confident70.3Confident71 Ų7160.2 Ų60.248%0.4840%0.4SS..EExtended strand (participates in β ladder)trans-84118.1-175.8-175.30000111.1C367 A385C367-C381 HydrophobicContact CB-CB 3.8Å; C367-C381 WeakPolarHBondContact CB-SG 3.37Å; C367-C381 VanDerWaalsContact SG-CA 3.5Å; C367-C381 WeakPolarHBondContact SG-CB 3.49Å; C367-C381 CovalentContact SG-SG 2.03Å; C367-C381 PolarHBondContact SG-SG 3.46Å; C381-A385 WeakPolarHBondContact CA-O 3.41Å
382F75.1Confident72.2Confident40 Ų4056.9 Ų56.918%0.17536%0.364CS..EExtended strand (participates in β ladder)trans-131.7123.5177.6-177.3-93.1000109.6P358 G384 A385 C387 F401 L403P358-F382 HydrophobicContact CG-CD1 3.93Å; P358-F382 HydrophobicContact CG-CE1 3.5Å; P358-F382 HydrophobicContact CG-CE2 4.19Å; P358-F382 HydrophobicContact CG-CG 4.44Å; P358-F382 HydrophobicContact CG-CZ 3.66Å; F382-G384 PolarHBondContact O-N 2.92Å; F382-G384 VanDerWaalsContact O-N 3.09Å; F382-A385 PolarHBondContact N-O 3.12Å; F382-A385 PolarHBondContact O-N 3.44Å; F382-C387 HydrophobicContact CB-CB 4.5Å; F382-F401 HydrophobicContact CB-CD2 3.86Å; F382-F401 HydrophobicContact CB-CE2 3.81Å; F382-F401 HydrophobicContact CD2-CB 4.14Å; F382-F401 AromaticContact CD2-CD2 3.71Å; F382-F401 HydrophobicContact CD2-CD2 3.71Å; F382-F401 HydrophobicContact CD2-CE2 4.46Å; F382-F401 HydrophobicContact CD2-CG 4.15Å; F382-F401 HydrophobicContact CE2-CB 4.27Å; F382-F401 AromaticContact CG-CD2 3.98Å; F382-F401 HydrophobicContact CG-CD2 3.98Å; F382-F401 HydrophobicContact CG-CE2 4.29Å; F382-L403 HydrophobicContact CZ-CD1 4.43Å; F382-L403 HydrophobicContact CZ-CD2 4.37Å
383N71.7Confident73.8Confident127 Ų12752.2 Ų52.268%0.67935%0.349SS*.THydrogen-bonded Turntrans47.635.2-177.1-68-6.3000115.1I355I355-N383 WeakPolarHBondContact CD1-O 3.05Å
384G70.5Confident74.8Confident28 Ų2850.8 Ų50.829%0.28934%0.338SS..THydrogen-bonded Turntrans84.37.9-17900000115.1Y366 C367 F382Y366-G384 CarbonylContact C-O 3.43Å; Y366-G384 WeakPolarHBondContact CA-O 3.5Å; Y366-G384 WeakPolarHBondContact CD1-O 3.44Å; C367-G384 PolarHBondContact N-O 3.36Å; F382-G384 PolarHBondContact O-N 2.92Å; F382-G384 VanDerWaalsContact O-N 3.09Å
385A75.3Confident75.4Confident0 Ų048.2 Ų48.20%034%0.335CS..EExtended strand (participates in β ladder)trans-122.6143.717800000112.9I355 S363 C367 C381 F382 C387I355-A385 HydrophobicContact CB-CB 3.74Å; I355-A385 HydrophobicContact CD1-CB 3.96Å; I355-A385 HydrophobicContact CG1-CB 4.15Å; I355-A385 HydrophobicContact CG2-CB 4.44Å; S363-A385 VanDerWaalsContact CB-CB 3.45Å; C367-A385 VanDerWaalsContact SG-C 3.54Å; C367-A385 PolarHBondContact SG-N 2.78Å; C381-A385 WeakPolarHBondContact CA-O 3.41Å; F382-A385 PolarHBondContact N-O 3.12Å; F382-A385 PolarHBondContact O-N 3.44Å; A385-C387 PolarHBondContact O-N 2.85Å
386C81.7Confident75.9Confident0 Ų052.5 Ų52.50%035%0.352CS..EExtended strand (participates in β ladder)trans-83.6108.2174.9-69.80000111S363 N364 Q365 C375 L379S363-C386 WeakPolarHBondContact CA-O 3.32Å; N364-C386 PolarHBondContact N-O 3.31Å; Q365-C386 HydrophobicContact CG-CB 3.8Å; Q365-C386 PolarHBondContact O-N 3.04Å; C375-C386 WeakPolarHBondContact CA-SG 3.28Å; C375-C386 HydrophobicContact CB-CB 3.79Å; C375-C386 WeakPolarHBondContact CB-SG 2.99Å; C375-C386 WeakPolarHBondContact SG-CA 3.36Å; C375-C386 WeakPolarHBondContact SG-CB 3.42Å; C375-C386 CovalentContact SG-SG 2.05Å; C375-C386 PolarHBondContact SG-SG 3.4Å; L379-C386 HydrophobicContact CB-CB 4.31Å; L379-C386 HydrophobicContact CD1-CB 4.36Å
387C81.2Confident76.1Confident0 Ų054.2 Ų54.20%037%0.365CS..EExtended strand (participates in β ladder)trans-116142.4-173.6-74.40000112C357 L379 T380 F382 A385 F401C357-C387 HydrophobicContact CB-CB 3.68Å; C357-C387 WeakPolarHBondContact CB-SG 3.02Å; C357-C387 WeakPolarHBondContact SG-CA 3.45Å; C357-C387 WeakPolarHBondContact SG-CB 3.22Å; C357-C387 CovalentContact SG-SG 2.03Å; C357-C387 PolarHBondContact SG-SG 3.36Å; L379-C387 WeakPolarHBondContact CA-O 3.46Å; T380-C387 PolarHBondContact N-O 3.08Å; T380-C387 PolarHBondContact O-N 2.7Å; F382-C387 HydrophobicContact CB-CB 4.5Å; A385-C387 PolarHBondContact O-N 2.85Å; C387-F401 HydrophobicContact CB-CE2 3.76Å; C387-F401 HydrophobicContact CB-CZ 3.56Å
388P81.7Confident76.7Confident36 Ų3649 Ų4923%0.23432%0.322CS..EExtended strand (participates in β ladder)trans-70.3131.6173.629-33.3000110.6I361 L379 F401I361-P388 HydrophobicContact CB-CG 4.5Å; I361-P388 HydrophobicContact CD1-CG 4.07Å; I361-P388 HydrophobicContact CG2-CG 4.39Å; L379-P388 HydrophobicContact CD2-CB 3.85Å; L379-P388 HydrophobicContact CD2-CG 4.43Å; P388-F401 WeakPolarHBondContact O-CE1 3.42Å; P388-F401 VanDerWaalsContact O-CZ 3.27Å; P388-F401 WeakPolarHBondContact O-CZ 3.37Å
389L78.1Confident77.2Confident40 Ų4050.5 Ų50.521%0.20932%0.315CS..PPolyproline II helixtrans-65.4135.4168.4-76.4158.3000108.9T380 A398 F401T380-L389 HydrophobicContact CG2-CD1 4.15Å; T380-L389 HydrophobicContact CG2-CD2 3.83Å; T380-L389 HydrophobicContact CG2-CG 3.74Å; L389-A398 WeakPolarHBondContact CD1-O 3.46Å; L389-F401 HydrophobicContact CD2-CD2 4.48Å; L389-F401 HydrophobicContact CD2-CE2 4.49Å
390P77.5Confident77.4Confident15 Ų1552.7 Ų52.710%0.09732%0.324CS..PPolyproline II helixtrans-67.5147.5179.628.5-34.6000110.8T359 A398T359-P390 HydrophobicContact CG2-CB 4Å; T359-P390 HydrophobicContact CG2-CG 4.39Å; P390-A398 HydrophobicContact CG-CB 3.97Å; P390-A398 VanDerWaalsContact O-CB 3.29Å; P390-A398 WeakPolarHBondContact O-CB 3.29Å; P390-A398 PolarHBondContact O-N 2.91Å
391T80.8Confident77.5Confident95 Ų9551.3 Ų51.358%0.58331%0.314SS*.BIsolated β-bridgetrans-76.6129.4174.4-42.90000109.9
392C79.2Confident77.7Confident8 Ų848.3 Ų48.35%0.05429%0.293CS..PPolyproline II helixtrans-74.3161.7173.8-60.40000111.7S394 G395 Q396 A398 C422C392-S394 PolarHBondContact O-N 3.34Å; C392-G395 PolarHBondContact O-N 3.34Å; C392-Q396 VanDerWaalsContact CB-O 3.31Å; C392-Q396 WeakPolarHBondContact CB-O 3.48Å; C392-Q396 PolarHBondContact N-O 3.04Å; C392-A398 VanDerWaalsContact SG-CA 3.56Å; C392-C422 WeakPolarHBondContact CA-SG 3.47Å; C392-C422 HydrophobicContact CB-CB 3.69Å; C392-C422 WeakPolarHBondContact CB-SG 3.26Å; C392-C422 WeakPolarHBondContact SG-CA 3.45Å; C392-C422 WeakPolarHBondContact SG-CB 3.45Å; C392-C422 CovalentContact SG-SG 2.03Å; C392-C422 PolarHBondContact SG-SG 2.66Å
393P75.4Confident77.4Confident70 Ų7053 Ų5346%0.45532%0.319SS..THydrogen-bonded Turntrans-57-22.1175.5-26.836.7000114.4G395 Y417 F436P393-G395 PolarHBondContact O-N 2.03Å; P393-Y417 HydrophobicContact CG-CD1 3.94Å; P393-Y417 HydrophobicContact CG-CD2 4.48Å; P393-Y417 HydrophobicContact CG-CE1 3.58Å; P393-Y417 HydrophobicContact CG-CE2 4.16Å; P393-Y417 HydrophobicContact CG-CG 4.38Å; P393-F436 HydrophobicContact CB-CD1 4.26Å; P393-F436 HydrophobicContact CB-CE1 4.46Å; P393-F436 HydrophobicContact CG-CD1 3.95Å; P393-F436 HydrophobicContact CG-CD2 4.29Å; P393-F436 HydrophobicContact CG-CE1 4.19Å; P393-F436 HydrophobicContact CG-CG 4.01Å; P393-F436 HydrophobicContact CG-CZ 4.48Å
394S72.6Confident76.8Confident70 Ų7049.2 Ų49.249%0.4931%0.311SS..THydrogen-bonded Turntrans-76.2-1173.857.10000114.9C392 Q396C392-S394 PolarHBondContact O-N 3.34Å; S394-Q396 PolarHBondContact O-N 2.94Å
395G75.4Confident75.9Confident59 Ų5957.1 Ų57.161%0.60834%0.34SS*.SBendtrans76.3-2-172.900000114.8C392 P393C392-G395 PolarHBondContact O-N 3.34Å; P393-G395 PolarHBondContact O-N 2.03Å
396Q80.6Confident74.9Confident118 Ų11858.8 Ų58.855%0.55136%0.357SS*.SBendtrans-86.2153.3175.6-65.6-177.1-21.400111.6C392 S394C392-Q396 VanDerWaalsContact CB-O 3.31Å; C392-Q396 WeakPolarHBondContact CB-O 3.48Å; C392-Q396 PolarHBondContact N-O 3.04Å; S394-Q396 PolarHBondContact O-N 2.94Å
397S77.5Confident73.6Confident93 Ų9363.1 Ų63.165%0.6538%0.384SS*.BIsolated β-bridgetrans-64.7140170.2-43.40000111.2
398A79.5Confident72.4Confident4 Ų468.4 Ų68.43%0.03343%0.428CS..PPolyproline II helixtrans-60.1148.5170.500000112.1L389 P390 C392 Q400L389-A398 WeakPolarHBondContact CD1-O 3.46Å; P390-A398 HydrophobicContact CG-CB 3.97Å; P390-A398 VanDerWaalsContact O-CB 3.29Å; P390-A398 WeakPolarHBondContact O-CB 3.29Å; P390-A398 PolarHBondContact O-N 2.91Å; C392-A398 VanDerWaalsContact SG-CA 3.56Å; A398-Q400 PolarHBondContact O-N 2.89Å
399L80.8Confident71.6Confident93 Ų9368.7 Ų68.749%0.48744%0.437SS..SBendtrans-66.6-38.3-176.9178.864.7000112.8P411 Y414 C421L399-P411 HydrophobicContact CD2-CG 3.61Å; L399-Y414 HydrophobicContact CB-CD1 4.1Å; L399-Y414 HydrophobicContact CB-CE1 3.88Å; L399-Y414 HydrophobicContact CD2-CD1 4.07Å; L399-Y414 HydrophobicContact CD2-CD2 4.39Å; L399-Y414 HydrophobicContact CD2-CE1 3.82Å; L399-Y414 HydrophobicContact CD2-CE2 4.18Å; L399-Y414 HydrophobicContact CD2-CG 4.36Å; L399-Y414 HydrophobicContact CG-CE1 4.4Å; L399-C421 HydrophobicContact CB-CB 4.34Å; L399-C421 PolarHBondContact N-O 3.4Å
400Q79.9Confident71.5Confident87 Ų8767.7 Ų67.741%0.40743%0.433SS..SBendtrans-163.1167.317860-177.6-10.900109.4A398 G409 G420 C421A398-Q400 PolarHBondContact O-N 2.89Å; Q400-G409 PolarHBondContact NE2-O 3.18Å; Q400-G420 CarbonylContact O-C 3.51Å; Q400-G420 VanDerWaalsContact O-CA 3.31Å; Q400-G420 WeakPolarHBondContact O-CA 3.41Å; Q400-C421 HydrophobicContact CG-CB 4.05Å; Q400-C421 PolarHBondContact O-N 3.14Å
401F79.2Confident71.5Confident24 Ų2469.1 Ų69.111%0.10544%0.442CS..BIsolated β-bridgetrans-69.2153.5168.5-68-66.5000111.9P358 T359 T380 F382 C387 P388 L389 G419P358-F401 HydrophobicContact CG-CD1 4.27Å; T359-F401 HydrophobicContact CG2-CE1 4.36Å; T380-F401 HydrophobicContact CG2-CD2 3.79Å; T380-F401 HydrophobicContact CG2-CE2 3.33Å; T380-F401 HydrophobicContact CG2-CZ 4.21Å; F382-F401 HydrophobicContact CB-CD2 3.86Å; F382-F401 HydrophobicContact CB-CE2 3.81Å; F382-F401 HydrophobicContact CD2-CB 4.14Å; F382-F401 AromaticContact CD2-CD2 3.71Å; F382-F401 HydrophobicContact CD2-CD2 3.71Å; F382-F401 HydrophobicContact CD2-CE2 4.46Å; F382-F401 HydrophobicContact CD2-CG 4.15Å; F382-F401 HydrophobicContact CE2-CB 4.27Å; F382-F401 AromaticContact CG-CD2 3.98Å; F382-F401 HydrophobicContact CG-CD2 3.98Å; F382-F401 HydrophobicContact CG-CE2 4.29Å; C387-F401 HydrophobicContact CB-CE2 3.76Å; C387-F401 HydrophobicContact CB-CZ 3.56Å; P388-F401 WeakPolarHBondContact O-CE1 3.42Å; P388-F401 VanDerWaalsContact O-CZ 3.27Å; P388-F401 WeakPolarHBondContact O-CZ 3.37Å; L389-F401 HydrophobicContact CD2-CD2 4.48Å; L389-F401 HydrophobicContact CD2-CE2 4.49Å; F401-G419 CarbonylContact C-O 3.57Å; F401-G419 VanDerWaalsContact CA-O 3.29Å; F401-G419 WeakPolarHBondContact CA-O 3.45Å
402C79.2Confident71.1Confident8 Ų871 Ų715%0.05446%0.456CS..  trans-139.9150.2174.2530000110.9C416 G419 G420C402-C416 HydrophobicContact CB-CB 3.83Å; C402-C416 WeakPolarHBondContact CB-SG 3Å; C402-C416 WeakPolarHBondContact SG-CA 3.28Å; C402-C416 WeakPolarHBondContact SG-CB 3.06Å; C402-C416 CovalentContact SG-SG 2.03Å; C402-C416 PolarHBondContact SG-SG 2.82Å; C402-G419 PolarHBondContact N-O 3.04Å; C402-G420 VanDerWaalsContact SG-CA 3.53Å; C402-G420 PolarHBondContact SG-N 3.23Å; C402-G420 PolarHBondContact SG-O 3.19Å
403L67.9Low70.8Confident137 Ų13772.3 Ų72.372%0.71747%0.471SS*.  trans-124111.2-176.5-62.2174.8000109.5F382F382-L403 HydrophobicContact CZ-CD1 4.43Å; F382-L403 HydrophobicContact CZ-CD2 4.37Å
404G58Low71Confident49 Ų4972 Ų7251%0.50546%0.461SS..SBendtrans110.5154.6178.300000114.4G406G404-G406 PolarHBondContact O-N 3.28Å
405E52.8Low71.3Confident194 Ų19469.2 Ų69.291%0.90744%0.441SS*.SBendtrans-73116.5176.6-67.417617100110.4
406G53.2Low71.4Confident34 Ų3467.6 Ų67.635%0.35142%0.42SS..SBendtrans129.1-165.7172.900000114.9G404 C416G404-G406 PolarHBondContact O-N 3.28Å; G406-C416 VanDerWaalsContact O-CB 3.29Å; G406-C416 WeakPolarHBondContact O-CB 3.44Å
407T54.4Low71.2Confident91 Ų9165.7 Ų65.756%0.55841%0.408SS*.SBendtrans-88.1-5.6-176.948.60000114.1G409 C410 V415T407-G409 PolarHBondContact O-N 3.45Å; T407-C410 PolarHBondContact O-N 3.35Å; T407-V415 HydrophobicContact CG2-CG2 4.48Å
408A56Low71.1Confident112 Ų11266.6 Ų66.693%0.92641%0.406SS*.THydrogen-bonded Turntrans-64.8-9.1-168.800000116
409G66.6Low70.8Confident41 Ų4167.2 Ų67.242%0.42341%0.413SS..THydrogen-bonded Turntrans-118.23.4174.200000115.2Q400 T407Q400-G409 PolarHBondContact NE2-O 3.18Å; T407-G409 PolarHBondContact O-N 3.45Å
410C74.6Confident70.6Confident19 Ų1962.8 Ų62.813%0.12839%0.39CS..SBendtrans-120.6147.7-173-63.90000112.5T407 Y414 C421T407-C410 PolarHBondContact O-N 3.35Å; C410-Y414 WeakPolarHBondContact CB-O 3.47Å; C410-C421 WeakPolarHBondContact CA-SG 3.49Å; C410-C421 HydrophobicContact CB-CB 3.85Å; C410-C421 WeakPolarHBondContact CB-SG 3.35Å; C410-C421 WeakPolarHBondContact SG-CA 2.93Å; C410-C421 WeakPolarHBondContact SG-CB 3.28Å; C410-C421 CovalentContact SG-SG 2.04Å; C410-C421 PolarHBondContact SG-SG 2.78Å
411P78.1Confident70.8Confident46 Ų4658.7 Ų58.730%0.29937%0.371SS..  trans-67.6157.1175.628.2-33.4000111.3L399 G413 Y414L399-P411 HydrophobicContact CD2-CG 3.61Å; P411-G413 PolarHBondContact O-N 2.82Å; P411-Y414 HydrophobicContact CG-CD2 3.85Å; P411-Y414 HydrophobicContact CG-CE2 4.46Å; P411-Y414 HydrophobicContact CG-CG 4.2Å; P411-Y414 WeakPolarHBondContact O-CB 3.41Å; P411-Y414 PolarHBondContact O-N 2.63Å
412P71.6Confident71.1Confident134 Ų13457.6 Ų57.687%0.8737%0.366SS*.THydrogen-bonded Turntrans-51.7132.3178.7-27.835.7000112.8
413G73.2Confident71.3Confident35 Ų3561.9 Ų61.936%0.36139%0.385SS..THydrogen-bonded Turntrans93.1-5.6-173.600000115P411 L424P411-G413 PolarHBondContact O-N 2.82Å; G413-L424 PolarHBondContact O-N 3.18Å
414Y79.9Confident71.6Confident63 Ų6356.1 Ų56.125%0.24736%0.355CS..EExtended strand (participates in β ladder)trans-119.4145.7177.1-64.9-108.2000111.2L399 C410 P411 C421 C422 Q423L399-Y414 HydrophobicContact CB-CD1 4.1Å; L399-Y414 HydrophobicContact CB-CE1 3.88Å; L399-Y414 HydrophobicContact CD2-CD1 4.07Å; L399-Y414 HydrophobicContact CD2-CD2 4.39Å; L399-Y414 HydrophobicContact CD2-CE1 3.82Å; L399-Y414 HydrophobicContact CD2-CE2 4.18Å; L399-Y414 HydrophobicContact CD2-CG 4.36Å; L399-Y414 HydrophobicContact CG-CE1 4.4Å; C410-Y414 WeakPolarHBondContact CB-O 3.47Å; P411-Y414 HydrophobicContact CG-CD2 3.85Å; P411-Y414 HydrophobicContact CG-CE2 4.46Å; P411-Y414 HydrophobicContact CG-CG 4.2Å; P411-Y414 WeakPolarHBondContact O-CB 3.41Å; P411-Y414 PolarHBondContact O-N 2.63Å; Y414-C421 HydrophobicContact CD1-CB 4.49Å; Y414-C422 CarbonylContact C-O 3.57Å; Y414-C422 VanDerWaalsContact CA-O 3.29Å; Y414-C422 WeakPolarHBondContact CA-O 3.44Å; Y414-Q423 HydrophobicContact CD1-CB 4.04Å; Y414-Q423 HydrophobicContact CE1-CB 3.72Å; Y414-Q423 HydrophobicContact CE1-CG 4.47Å
415V78.8Confident72.3Confident13 Ų1355.3 Ų55.38%0.07934%0.341CS..EExtended strand (participates in β ladder)trans-121.5150.9174.3700000110.3T407 Y417 C421 C422 L424 F436T407-V415 HydrophobicContact CG2-CG2 4.48Å; V415-Y417 PolarHBondContact O-N 3.47Å; V415-C421 WeakPolarHBondContact O-CA 3.22Å; V415-C422 PolarHBondContact N-O 3.43Å; V415-C422 PolarHBondContact O-N 2.92Å; V415-L424 HydrophobicContact CB-CD1 4.06Å; V415-L424 HydrophobicContact CB-CD2 4.08Å; V415-L424 HydrophobicContact CB-CG 4.07Å; V415-L424 HydrophobicContact CG1-CD1 4.45Å; V415-L424 HydrophobicContact CG1-CD2 3.67Å; V415-L424 HydrophobicContact CG1-CG 3.9Å; V415-F436 HydrophobicContact CG1-CD2 3.69Å; V415-F436 HydrophobicContact CG1-CE2 3.4Å; V415-F436 VanDerWaalsContact CG1-CE2 3.4Å; V415-F436 HydrophobicContact CG1-CZ 4.39Å
416C78.4Confident73.2Confident25 Ų2550.9 Ų50.917%0.16933%0.327CS..EExtended strand (participates in β ladder)trans-73.1120172.8-165.40000110.5C402 G406C402-C416 HydrophobicContact CB-CB 3.83Å; C402-C416 WeakPolarHBondContact CB-SG 3Å; C402-C416 WeakPolarHBondContact SG-CA 3.28Å; C402-C416 WeakPolarHBondContact SG-CB 3.06Å; C402-C416 CovalentContact SG-SG 2.03Å; C402-C416 PolarHBondContact SG-SG 2.82Å; G406-C416 VanDerWaalsContact O-CB 3.29Å; G406-C416 WeakPolarHBondContact O-CB 3.44Å
417Y76.3Confident74.1Confident77 Ų7749.6 Ų49.630%0.30231%0.312SS..EExtended strand (participates in β ladder)trans-136.6125.8177.7-177.3-91.8000109.2P393 V415 G419 G420 F436P393-Y417 HydrophobicContact CG-CD1 3.94Å; P393-Y417 HydrophobicContact CG-CD2 4.48Å; P393-Y417 HydrophobicContact CG-CE1 3.58Å; P393-Y417 HydrophobicContact CG-CE2 4.16Å; P393-Y417 HydrophobicContact CG-CG 4.38Å; V415-Y417 PolarHBondContact O-N 3.47Å; Y417-G419 PolarHBondContact O-N 3.44Å; Y417-G419 VanDerWaalsContact O-N 3.07Å; Y417-G420 PolarHBondContact N-O 3.27Å; Y417-G420 PolarHBondContact O-N 2.98Å; Y417-G420 VanDerWaalsContact O-O 3.12Å; Y417-F436 AromaticContact CD2-CD2 3.84Å; Y417-F436 HydrophobicContact CD2-CD2 3.84Å; Y417-F436 HydrophobicContact CG-CD2 4.07Å; Y417-F436 HydrophobicContact CG-CE2 4.35Å
418N73.9Confident74.6Confident112 Ų11249.8 Ų49.860%0.59932%0.316SS*.THydrogen-bonded Turntrans44.939.5-175-67.6-14.5000114.3
419G73.3Confident74.9Confident18 Ų1848.6 Ų48.619%0.18631%0.314CS..THydrogen-bonded Turntrans79.78.1179.300000115.7F401 C402 Y417F401-G419 CarbonylContact C-O 3.57Å; F401-G419 VanDerWaalsContact CA-O 3.29Å; F401-G419 WeakPolarHBondContact CA-O 3.45Å; C402-G419 PolarHBondContact N-O 3.04Å; Y417-G419 PolarHBondContact O-N 3.44Å; Y417-G419 VanDerWaalsContact O-N 3.07Å
420G77.7Confident74.8Confident0 Ų049.3 Ų49.30%032%0.322CS..EExtended strand (participates in β ladder)trans-127.7148.7174.300000114.5Q400 C402 Y417 C422Q400-G420 CarbonylContact O-C 3.51Å; Q400-G420 VanDerWaalsContact O-CA 3.31Å; Q400-G420 WeakPolarHBondContact O-CA 3.41Å; C402-G420 VanDerWaalsContact SG-CA 3.53Å; C402-G420 PolarHBondContact SG-N 3.23Å; C402-G420 PolarHBondContact SG-O 3.19Å; Y417-G420 PolarHBondContact N-O 3.27Å; Y417-G420 PolarHBondContact O-N 2.98Å; Y417-G420 VanDerWaalsContact O-O 3.12Å; G420-C422 PolarHBondContact O-N 3.25Å
421C83.7Confident74.5Confident0 Ų053.2 Ų53.20%034%0.34CS..EExtended strand (participates in β ladder)trans-75.3107.2174.5-67.20000110.6L399 Q400 C410 Y414 V415L399-C421 HydrophobicContact CB-CB 4.34Å; L399-C421 PolarHBondContact N-O 3.4Å; Q400-C421 HydrophobicContact CG-CB 4.05Å; Q400-C421 PolarHBondContact O-N 3.14Å; C410-C421 WeakPolarHBondContact CA-SG 3.49Å; C410-C421 HydrophobicContact CB-CB 3.85Å; C410-C421 WeakPolarHBondContact CB-SG 3.35Å; C410-C421 WeakPolarHBondContact SG-CA 2.93Å; C410-C421 WeakPolarHBondContact SG-CB 3.28Å; C410-C421 CovalentContact SG-SG 2.04Å; C410-C421 PolarHBondContact SG-SG 2.78Å; Y414-C421 HydrophobicContact CD1-CB 4.49Å; V415-C421 WeakPolarHBondContact O-CA 3.22Å
422C84.4Confident74.1Confident1 Ų154.9 Ų54.91%0.00735%0.353CS..EExtended strand (participates in β ladder)trans-109.1137.7-178.1-72.20000111.3C392 Y414 V415 G420 L424 F436C392-C422 WeakPolarHBondContact CA-SG 3.47Å; C392-C422 HydrophobicContact CB-CB 3.69Å; C392-C422 WeakPolarHBondContact CB-SG 3.26Å; C392-C422 WeakPolarHBondContact SG-CA 3.45Å; C392-C422 WeakPolarHBondContact SG-CB 3.45Å; C392-C422 CovalentContact SG-SG 2.03Å; C392-C422 PolarHBondContact SG-SG 2.66Å; Y414-C422 CarbonylContact C-O 3.57Å; Y414-C422 VanDerWaalsContact CA-O 3.29Å; Y414-C422 WeakPolarHBondContact CA-O 3.44Å; V415-C422 PolarHBondContact N-O 3.43Å; V415-C422 PolarHBondContact O-N 2.92Å; G420-C422 PolarHBondContact O-N 3.25Å; C422-L424 PolarHBondContact O-N 2.79Å; C422-F436 HydrophobicContact CB-CE2 3.61Å; C422-F436 HydrophobicContact CB-CZ 3.66Å
423Q83.2Confident74.1Confident98 Ų9848.7 Ų48.746%0.45831%0.313SS..EExtended strand (participates in β ladder)trans-67.9127.3-178.6-174.1178.8-12.300110.4Y414 F436Y414-Q423 HydrophobicContact CD1-CB 4.04Å; Y414-Q423 HydrophobicContact CE1-CB 3.72Å; Y414-Q423 HydrophobicContact CE1-CG 4.47Å; Q423-F436 VanDerWaalsContact O-CZ 3.26Å; Q423-F436 WeakPolarHBondContact O-CZ 3.04Å
424L75.3Confident74.2Confident16 Ų1649.9 Ų49.98%0.08431%0.313CS..PPolyproline II helixtrans-70.7143.4177.6-76152.6000111.1G413 V415 C422 C433G413-L424 PolarHBondContact O-N 3.18Å; V415-L424 HydrophobicContact CB-CD1 4.06Å; V415-L424 HydrophobicContact CB-CD2 4.08Å; V415-L424 HydrophobicContact CB-CG 4.07Å; V415-L424 HydrophobicContact CG1-CD1 4.45Å; V415-L424 HydrophobicContact CG1-CD2 3.67Å; V415-L424 HydrophobicContact CG1-CG 3.9Å; C422-L424 PolarHBondContact O-N 2.79Å; L424-C433 HydrophobicContact CB-CB 4.37Å; L424-C433 WeakPolarHBondContact CD1-O 3.42Å; L424-C433 HydrophobicContact CD2-CB 3.96Å
425P71.8Confident73.8Confident33 Ų3348.5 Ų48.521%0.21431%0.313CS..PPolyproline II helixtrans-60.6153.5170.2-21.133.5000111.7C433 F436P425-C433 PolarHBondContact O-N 3.18Å; P425-C433 PolarHBondContact O-SG 3.09Å; P425-F436 HydrophobicContact CG-CD1 4.34Å; P425-F436 HydrophobicContact CG-CE1 4.24Å
426V73.6Confident73.7Confident100 Ų10049.4 Ų49.461%0.60632%0.316SS*.BIsolated β-bridgetrans-95124.5174.8-175.30000108.8
427C70.7Confident73.6Confident7 Ų748.9 Ų48.95%0.04731%0.312CS..PPolyproline II helixtrans-70.6156.8176.5-59.40000111.6G429 G430 L431 C433 C455C427-G429 PolarHBondContact O-N 3.29Å; C427-G430 PolarHBondContact O-N 2.82Å; C427-L431 HydrophobicContact CB-CB 4.09Å; C427-L431 VanDerWaalsContact CB-O 3.24Å; C427-L431 WeakPolarHBondContact CB-O 3.34Å; C427-L431 PolarHBondContact N-O 3Å; C427-C433 PolarHBondContact SG-SG 3.26Å; C427-C455 VanDerWaalsContact CA-SG 3.56Å; C427-C455 HydrophobicContact CB-CB 3.93Å; C427-C455 WeakPolarHBondContact CB-SG 3.34Å; C427-C455 WeakPolarHBondContact SG-CA 3.48Å; C427-C455 WeakPolarHBondContact SG-CB 3.09Å; C427-C455 CovalentContact SG-SG 2.03Å; C427-C455 PolarHBondContact SG-SG 2.94Å
428P64.8Low73.3Confident96 Ų9651.8 Ų51.862%0.62333%0.329SS*.THydrogen-bonded Turntrans-48.9131.6164.6-25.234.9000110.8M450P428-M450 HydrophobicContact CG-CE 4.44Å; P428-M450 HydrophobicContact CG-SD 4.44Å
429G62.9Low72.6Confident86 Ų8655 Ų5589%0.88734%0.344SS*.THydrogen-bonded Turntrans86.62.3-17400000115.9C427C427-G429 PolarHBondContact O-N 3.29Å
430G65.6Low71.9Confident57 Ų5758.1 Ų58.159%0.58838%0.376SS*.SBendtrans84.810172.400000115.4C427C427-G430 PolarHBondContact O-N 2.82Å
431L67.6Low70.9Confident100 Ų10061.4 Ų61.452%0.52440%0.397SS..PPolyproline II helixtrans-74.8147.1173.4-63.8167.8000110.4C427 P456C427-L431 HydrophobicContact CB-CB 4.09Å; C427-L431 VanDerWaalsContact CB-O 3.24Å; C427-L431 WeakPolarHBondContact CB-O 3.34Å; C427-L431 PolarHBondContact N-O 3Å; L431-P456 HydrophobicContact CD1-CG 3.96Å
432S68.5Low70.2Confident81 Ų8167.1 Ų67.157%0.56644%0.436SS*.BIsolated β-bridgetrans-81140.4174.1-52.50000111.2
433C72.3Confident69.7Low4 Ų468 Ų683%0.02744%0.443CS..PPolyproline II helixtrans-63156.9164.9-62.40000111L424 P425 C427 G453 C454L424-C433 HydrophobicContact CB-CB 4.37Å; L424-C433 WeakPolarHBondContact CD1-O 3.42Å; L424-C433 HydrophobicContact CD2-CB 3.96Å; P425-C433 PolarHBondContact O-N 3.18Å; P425-C433 PolarHBondContact O-SG 3.09Å; C427-C433 PolarHBondContact SG-SG 3.26Å; C433-G453 VanDerWaalsContact SG-CA 3.57Å; C433-C454 CarbonylContact C-O 3.57Å; C433-C454 VanDerWaalsContact CA-O 3.27Å; C433-C454 WeakPolarHBondContact CA-O 3.38Å
434V74.9Confident69.2Low60 Ų6066.4 Ų66.436%0.36444%0.441SS..SBendtrans-92.5-25.6172.9-67.40000113.9Y447 C454V434-Y447 HydrophobicContact CB-CD1 4.5Å; V434-Y447 HydrophobicContact CB-CE1 4.15Å; V434-Y447 HydrophobicContact CG1-CD1 4.16Å; V434-Y447 HydrophobicContact CG1-CE1 3.38Å; V434-Y447 HydrophobicContact CG2-CD1 3.54Å; V434-Y447 HydrophobicContact CG2-CD2 4.38Å; V434-Y447 HydrophobicContact CG2-CE1 3.63Å; V434-Y447 HydrophobicContact CG2-CE2 4.43Å; V434-Y447 HydrophobicContact CG2-CG 3.97Å; V434-C454 HydrophobicContact CG2-CB 3.86Å; V434-C454 PolarHBondContact N-O 2.96Å
435S72.3Confident68.9Low35 Ų3572.1 Ų72.125%0.24548%0.478CS..SBendtrans-154.6169.8177.164.80000109.8G453 C454S435-G453 CarbonylContact O-C 3.54Å; S435-G453 VanDerWaalsContact O-CA 3.3Å; S435-G453 WeakPolarHBondContact O-CA 3.3Å; S435-C454 PolarHBondContact O-N 2.63Å; S435-C454 PolarHBondContact OG-SG 2.68Å
436F75.8Confident69Low31 Ų3171.4 Ų71.414%0.13648%0.477CS..BIsolated β-bridgetrans-72.1164.5160.7-63.5-78000111P393 V415 Y417 C422 Q423 P425 G452P393-F436 HydrophobicContact CB-CD1 4.26Å; P393-F436 HydrophobicContact CB-CE1 4.46Å; P393-F436 HydrophobicContact CG-CD1 3.95Å; P393-F436 HydrophobicContact CG-CD2 4.29Å; P393-F436 HydrophobicContact CG-CE1 4.19Å; P393-F436 HydrophobicContact CG-CG 4.01Å; P393-F436 HydrophobicContact CG-CZ 4.48Å; V415-F436 HydrophobicContact CG1-CD2 3.69Å; V415-F436 HydrophobicContact CG1-CE2 3.4Å; V415-F436 VanDerWaalsContact CG1-CE2 3.4Å; V415-F436 HydrophobicContact CG1-CZ 4.39Å; Y417-F436 AromaticContact CD2-CD2 3.84Å; Y417-F436 HydrophobicContact CD2-CD2 3.84Å; Y417-F436 HydrophobicContact CG-CD2 4.07Å; Y417-F436 HydrophobicContact CG-CE2 4.35Å; C422-F436 HydrophobicContact CB-CE2 3.61Å; C422-F436 HydrophobicContact CB-CZ 3.66Å; Q423-F436 VanDerWaalsContact O-CZ 3.26Å; Q423-F436 WeakPolarHBondContact O-CZ 3.04Å; P425-F436 HydrophobicContact CG-CD1 4.34Å; P425-F436 HydrophobicContact CG-CE1 4.24Å; F436-G452 CarbonylContact C-O 3.37Å; F436-G452 WeakPolarHBondContact CA-O 3.25Å
437C76.1Confident69.3Low14 Ų1470.7 Ų70.710%0.09546%0.464CS..  trans-152.8145.8168.855.30000110.6C449 G452 G453C437-C449 HydrophobicContact CB-CB 3.86Å; C437-C449 WeakPolarHBondContact CB-SG 3.38Å; C437-C449 WeakPolarHBondContact SG-CA 3.04Å; C437-C449 WeakPolarHBondContact SG-CB 3.35Å; C437-C449 CovalentContact SG-SG 2.03Å; C437-C449 PolarHBondContact SG-SG 3.05Å; C437-G452 PolarHBondContact N-O 2.77Å; C437-G452 CarbonylContact O-C 3.47Å; C437-G452 WeakPolarHBondContact O-CA 2.99Å; C437-G452 VanDerWaalsContact SG-C 3.57Å; C437-G453 VanDerWaalsContact SG-CA 3.59Å; C437-G453 PolarHBondContact SG-N 3.1Å; C437-G453 VanDerWaalsContact SG-N 3.4Å; C437-G453 PolarHBondContact SG-O 2.85Å
438E71.8Confident69.7Low138 Ų13872.3 Ų72.365%0.64547%0.474SS*.  trans-98.3158.7166.3-64.8-172.6135.700110.7G440 T441E438-G440 PolarHBondContact O-N 3.03Å; E438-T441 HydrophobicContact CB-CG2 4.06Å; E438-T441 PolarHBondContact N-OG1 3.04Å; E438-T441 PolarHBondContact O-N 3.13Å; E438-T441 PolarHBondContact O-OG1 2.03Å
439I59Low70.3Confident180 Ų18070 Ų7092%0.92346%0.46SS*.THydrogen-bonded Turntrans-62.5110.3178.9-58.1175.2000109.1
440G57.1Low70.7Confident84 Ų8468.3 Ų68.387%0.86643%0.429SS*.THydrogen-bonded Turntrans107.1-10.9-175.800000114.7E438E438-G440 PolarHBondContact O-N 3.03Å
441T58Low71Confident69 Ų6970.9 Ų70.942%0.42344%0.438SS..PPolyproline II helixtrans-83.9134.5170.8620000111.2E438 C443E438-T441 HydrophobicContact CB-CG2 4.06Å; E438-T441 PolarHBondContact N-OG1 3.04Å; E438-T441 PolarHBondContact O-N 3.13Å; E438-T441 PolarHBondContact O-OG1 2.03Å; T441-C443 PolarHBondContact O-N 2.82Å
442S68.6Low71.2Confident119 Ų11967.6 Ų67.683%0.83243%0.429SS*.PPolyproline II helixtrans-79.4117.4-17957.10000111.6
443C73.7Confident71.5Confident21 Ų2163.8 Ų63.814%0.14240%0.402CS..PPolyproline II helixtrans-62.4159.4163.9-700000111.7T441 Y447 C454T441-C443 PolarHBondContact O-N 2.82Å; C443-Y447 WeakPolarHBondContact CB-O 3.42Å; C443-C454 VanDerWaalsContact CA-SG 3.51Å; C443-C454 HydrophobicContact CB-CB 3.8Å; C443-C454 WeakPolarHBondContact CB-SG 3.13Å; C443-C454 WeakPolarHBondContact SG-CA 3Å; C443-C454 WeakPolarHBondContact SG-CB 3.32Å; C443-C454 CovalentContact SG-SG 2.04Å; C443-C454 PolarHBondContact SG-SG 3.47Å
444P73Confident71.9Confident64 Ų6463.7 Ų63.742%0.41640%0.401SS..PPolyproline II helixtrans-58153.4173.8-23.134000112.4G446 Y447P444-G446 PolarHBondContact O-N 2.77Å; P444-Y447 HydrophobicContact CB-CD2 4.16Å; P444-Y447 WeakPolarHBondContact O-CB 3.29Å; P444-Y447 PolarHBondContact O-N 3.07Å
445P70Confident72.2Confident135 Ų13560.9 Ų60.988%0.87739%0.385SS*.THydrogen-bonded Turntrans-52.3130.1177.2-27.535.4000112.4
446G72.2Confident72.6Confident19 Ų1961.4 Ų61.420%0.19639%0.387CS..THydrogen-bonded Turntrans89.82.6-17300000115P444 L457P444-G446 PolarHBondContact O-N 2.77Å; G446-L457 PolarHBondContact O-N 2.99Å
447Y80.1Confident72.7Confident85 Ų8560.9 Ų60.933%0.33339%0.385SS..EExtended strand (participates in β ladder)trans-124.9150.3174.6-62.6-95.4000111.6V434 C443 P444 C455 P456V434-Y447 HydrophobicContact CB-CD1 4.5Å; V434-Y447 HydrophobicContact CB-CE1 4.15Å; V434-Y447 HydrophobicContact CG1-CD1 4.16Å; V434-Y447 HydrophobicContact CG1-CE1 3.38Å; V434-Y447 HydrophobicContact CG2-CD1 3.54Å; V434-Y447 HydrophobicContact CG2-CD2 4.38Å; V434-Y447 HydrophobicContact CG2-CE1 3.63Å; V434-Y447 HydrophobicContact CG2-CE2 4.43Å; V434-Y447 HydrophobicContact CG2-CG 3.97Å; C443-Y447 WeakPolarHBondContact CB-O 3.42Å; P444-Y447 HydrophobicContact CB-CD2 4.16Å; P444-Y447 WeakPolarHBondContact O-CB 3.29Å; P444-Y447 PolarHBondContact O-N 3.07Å; Y447-C455 CarbonylContact C-O 3.51Å; Y447-C455 VanDerWaalsContact CA-O 3.23Å; Y447-C455 WeakPolarHBondContact CA-O 3.48Å; Y447-P456 HydrophobicContact CD1-CB 4.14Å; Y447-P456 HydrophobicContact CE1-CB 3.87Å
448T78.6Confident72.7Confident41 Ų4161.8 Ų61.825%0.25239%0.391SS..EExtended strand (participates in β ladder)trans-127.4149.2176-174.60000111M450 C454 C455 L457 L469T448-M450 HydrophobicContact CG2-CE 4.09Å; T448-M450 HydrophobicContact CG2-CG 4.31Å; T448-M450 PolarHBondContact O-N 3.21Å; T448-C454 WeakPolarHBondContact O-CA 3.48Å; T448-C455 PolarHBondContact N-O 3.4Å; T448-C455 PolarHBondContact O-N 3.48Å; T448-L457 HydrophobicContact CG2-CD2 3.76Å; T448-L457 HydrophobicContact CG2-CG 3.94Å; T448-L469 HydrophobicContact CG2-CD1 4.17Å; T448-L469 HydrophobicContact CG2-CG 4.44Å
449C77.3Confident73.1Confident47 Ų4759.6 Ų59.632%0.31839%0.387SS..EExtended strand (participates in β ladder)trans-81.2114.3-178.8-171.50000110.5C437C437-C449 HydrophobicContact CB-CB 3.86Å; C437-C449 WeakPolarHBondContact CB-SG 3.38Å; C437-C449 WeakPolarHBondContact SG-CA 3.04Å; C437-C449 WeakPolarHBondContact SG-CB 3.35Å; C437-C449 CovalentContact SG-SG 2.03Å; C437-C449 PolarHBondContact SG-SG 3.05Å
450M72.4Confident74.2Confident50 Ų5051.5 Ų51.525%0.24635%0.347CS..EExtended strand (participates in β ladder)trans-132.5132.9174.1-70.7-167.4-72.600110.2P428 T448 G452 G453 C455 L469P428-M450 HydrophobicContact CG-CE 4.44Å; P428-M450 HydrophobicContact CG-SD 4.44Å; T448-M450 HydrophobicContact CG2-CE 4.09Å; T448-M450 HydrophobicContact CG2-CG 4.31Å; T448-M450 PolarHBondContact O-N 3.21Å; M450-G452 PolarHBondContact O-N 2.81Å; M450-G452 VanDerWaalsContact O-N 3.08Å; M450-G453 PolarHBondContact N-O 3.24Å; M450-G453 PolarHBondContact O-N 2.89Å; M450-C455 HydrophobicContact CE-CB 3.48Å; M450-C455 VanDerWaalsContact CE-CB 3.48Å; M450-L469 HydrophobicContact CE-CD1 4.06Å; M450-L469 HydrophobicContact SD-CD1 3.59Å; M450-L469 VanDerWaalsContact SD-CD1 3.59Å
451S71Confident75.2Confident111 Ų11152.1 Ų52.178%0.77634%0.338SS*.THydrogen-bonded Turntrans5134.1177.8-55.10000114.8
452G71.5Confident75.7Confident32 Ų3251.8 Ų51.833%0.3335%0.348SS..THydrogen-bonded Turntrans81.59.5-179.700000115.6F436 C437 M450F436-G452 CarbonylContact C-O 3.37Å; F436-G452 WeakPolarHBondContact CA-O 3.25Å; C437-G452 PolarHBondContact N-O 2.77Å; C437-G452 CarbonylContact O-C 3.47Å; C437-G452 WeakPolarHBondContact O-CA 2.99Å; C437-G452 VanDerWaalsContact SG-C 3.57Å; M450-G452 PolarHBondContact O-N 2.81Å; M450-G452 VanDerWaalsContact O-N 3.08Å
453G74.8Confident76Confident0 Ų048.6 Ų48.60%033%0.334CS..EExtended strand (participates in β ladder)trans-136.2151.6175.900000114.3C433 S435 C437 M450 C455C433-G453 VanDerWaalsContact SG-CA 3.57Å; S435-G453 CarbonylContact O-C 3.54Å; S435-G453 VanDerWaalsContact O-CA 3.3Å; S435-G453 WeakPolarHBondContact O-CA 3.3Å; C437-G453 VanDerWaalsContact SG-CA 3.59Å; C437-G453 PolarHBondContact SG-N 3.1Å; C437-G453 VanDerWaalsContact SG-N 3.4Å; C437-G453 PolarHBondContact SG-O 2.85Å; M450-G453 PolarHBondContact N-O 3.24Å; M450-G453 PolarHBondContact O-N 2.89Å; G453-C455 PolarHBondContact O-N 3.1Å
454C82.2Confident76.1Confident2 Ų253.4 Ų53.41%0.01436%0.355CS..EExtended strand (participates in β ladder)trans-79.5102178.1-69.50000110.6C433 V434 S435 C443 T448C433-C454 CarbonylContact C-O 3.57Å; C433-C454 VanDerWaalsContact CA-O 3.27Å; C433-C454 WeakPolarHBondContact CA-O 3.38Å; V434-C454 HydrophobicContact CG2-CB 3.86Å; V434-C454 PolarHBondContact N-O 2.96Å; S435-C454 PolarHBondContact O-N 2.63Å; S435-C454 PolarHBondContact OG-SG 2.68Å; C443-C454 VanDerWaalsContact CA-SG 3.51Å; C443-C454 HydrophobicContact CB-CB 3.8Å; C443-C454 WeakPolarHBondContact CB-SG 3.13Å; C443-C454 WeakPolarHBondContact SG-CA 3Å; C443-C454 WeakPolarHBondContact SG-CB 3.32Å; C443-C454 CovalentContact SG-SG 2.04Å; C443-C454 PolarHBondContact SG-SG 3.47Å; T448-C454 WeakPolarHBondContact O-CA 3.48Å
455C81.3Confident76.3Confident2 Ų253.4 Ų53.41%0.01435%0.354CS..EExtended strand (participates in β ladder)trans-92.2143.2178-72.10000111.5C427 Y447 T448 M450 G453C427-C455 VanDerWaalsContact CA-SG 3.56Å; C427-C455 HydrophobicContact CB-CB 3.93Å; C427-C455 WeakPolarHBondContact CB-SG 3.34Å; C427-C455 WeakPolarHBondContact SG-CA 3.48Å; C427-C455 WeakPolarHBondContact SG-CB 3.09Å; C427-C455 CovalentContact SG-SG 2.03Å; C427-C455 PolarHBondContact SG-SG 2.94Å; Y447-C455 CarbonylContact C-O 3.51Å; Y447-C455 VanDerWaalsContact CA-O 3.23Å; Y447-C455 WeakPolarHBondContact CA-O 3.48Å; T448-C455 PolarHBondContact N-O 3.4Å; T448-C455 PolarHBondContact O-N 3.48Å; M450-C455 HydrophobicContact CE-CB 3.48Å; M450-C455 VanDerWaalsContact CE-CB 3.48Å; G453-C455 PolarHBondContact O-N 3.1Å
456P79.6Confident76.8Confident46 Ų4647.1 Ų47.130%0.29931%0.314SS..EExtended strand (participates in β ladder)trans-64.3139.3177.327.7-34.6000111.1L431 Y447L431-P456 HydrophobicContact CD1-CG 3.96Å; Y447-P456 HydrophobicContact CD1-CB 4.14Å; Y447-P456 HydrophobicContact CE1-CB 3.87Å
457L78.2Confident77Confident19 Ų1949 Ų4910%0.09933%0.328CS..PPolyproline II helixtrans-76.1150.8171.8-78.9153.6000110.7G446 T448 A466 L469G446-L457 PolarHBondContact O-N 2.99Å; T448-L457 HydrophobicContact CG2-CD2 3.76Å; T448-L457 HydrophobicContact CG2-CG 3.94Å; L457-A466 WeakPolarHBondContact CD1-O 3.4Å; L457-L469 HydrophobicContact CD2-CD2 4.17Å; L457-L469 HydrophobicContact CD2-CG 4.05Å
458P77.2Confident76.9Confident33 Ų3346.8 Ų46.821%0.21432%0.324CS..PPolyproline II helixtrans-57.2143.7178.9-25.334.6000112.5A466 L469P458-A466 WeakPolarHBondContact O-CB 3.38Å; P458-A466 PolarHBondContact O-N 3.16Å; P458-L469 HydrophobicContact CG-CD2 3.8Å
459T79.6Confident77.1Confident92 Ų9248.3 Ų48.356%0.56433%0.331SS*.BIsolated β-bridgetrans-80126.1172.8-50000110.8
460C82.1Confident77.4Confident10 Ų1046.8 Ų46.87%0.06832%0.32CS..PPolyproline II helixtrans-68.8156.7169.6-55.10000110.8G462 G463 Q464 C488C460-G462 PolarHBondContact O-N 2.98Å; C460-G462 VanDerWaalsContact O-N 3.1Å; C460-G463 PolarHBondContact O-N 3.1Å; C460-Q464 WeakPolarHBondContact CB-O 3.45Å; C460-Q464 PolarHBondContact N-O 2.94Å; C460-C488 WeakPolarHBondContact CA-SG 3.38Å; C460-C488 HydrophobicContact CB-CB 3.72Å; C460-C488 WeakPolarHBondContact CB-SG 3.23Å; C460-C488 WeakPolarHBondContact SG-CA 3.31Å; C460-C488 WeakPolarHBondContact SG-CB 3.39Å; C460-C488 CovalentContact SG-SG 2.03Å; C460-C488 PolarHBondContact SG-SG 3.17Å
461S78.1Confident78Confident98 Ų9850.6 Ų50.669%0.68535%0.346SS*.THydrogen-bonded Turntrans-54.9-28.2174.850.10000114.2G463 E483S461-G463 PolarHBondContact O-N 2.85Å; S461-E483 WeakPolarHBondContact CB-OE1 3.35Å; S461-E483 PolarHBondContact N-OE1 2.85Å; S461-E483 PolarHBondContact OG-OE1 3.3Å
462G69.1Low78.6Confident62 Ų6250.4 Ų50.464%0.63934%0.336SS*.THydrogen-bonded Turntrans-74.46.4171.400000116C460 Q464C460-G462 PolarHBondContact O-N 2.98Å; C460-G462 VanDerWaalsContact O-N 3.1Å; G462-Q464 VanDerWaalsContact C-N 3.26Å; G462-Q464 PolarHBondContact O-N 2.86Å
463G73.1Confident78.9Confident52 Ų5252.4 Ų52.454%0.53635%0.345SS..SBendtrans75.34.5177.400000115.8C460 S461C460-G463 PolarHBondContact O-N 3.1Å; S461-G463 PolarHBondContact O-N 2.85Å
464Q77.5Confident79.2Confident122 Ų12256.9 Ų56.957%0.5738%0.376SS*.SBendtrans-89.3150.9172.5-58.3-55.3-59.900110.6C460 G462C460-Q464 WeakPolarHBondContact CB-O 3.45Å; C460-Q464 PolarHBondContact N-O 2.94Å; G462-Q464 VanDerWaalsContact C-N 3.26Å; G462-Q464 PolarHBondContact O-N 2.86Å
465P76.1Confident79.2Confident63 Ų6360.5 Ų60.541%0.40940%0.395SS..BIsolated β-bridgetrans-67.6144.716630.5-34.1000110.5
466A80.1Confident79.1Confident4 Ų461.2 Ų61.23%0.03340%0.4CS..PPolyproline II helixtrans-62.8154.2172.500000111.9L457 P458 C487L457-A466 WeakPolarHBondContact CD1-O 3.4Å; P458-A466 WeakPolarHBondContact O-CB 3.38Å; P458-A466 PolarHBondContact O-N 3.16Å; A466-C487 WeakPolarHBondContact CA-O 3.38Å; A466-C487 WeakPolarHBondContact CB-O 3.06Å
467A77.4Confident79Confident58 Ų5862.3 Ų62.348%0.47941%0.407SS..SBendtrans-77.2-30.6179.600000113.2F480 C487A467-F480 HydrophobicContact CB-CD1 4.01Å; A467-F480 HydrophobicContact CB-CE1 3.57Å; A467-F480 HydrophobicContact CB-CZ 4.07Å; A467-C487 PolarHBondContact N-O 2.98Å
468S77.7Confident78.8Confident38 Ų3867.4 Ų67.427%0.26645%0.445SS..SBendtrans-155.7174.9177.859.70000109.9G486 C487S468-G486 CarbonylContact O-C 3.57Å; S468-G486 VanDerWaalsContact O-CA 3.31Å; S468-G486 WeakPolarHBondContact O-CA 3.41Å; S468-C487 PolarHBondContact O-N 3.49Å; S468-C487 WeakPolarHBondContact OG-CB 3.31Å; S468-C487 PolarHBondContact OG-SG 2.97Å
469L82.5Confident78.4Confident73 Ų7367 Ų6738%0.38245%0.446SS..BIsolated β-bridgetrans-84.3159.2167.8-64.8171.2000110.7T448 M450 L457 P458 G485T448-L469 HydrophobicContact CG2-CD1 4.17Å; T448-L469 HydrophobicContact CG2-CG 4.44Å; M450-L469 HydrophobicContact CE-CD1 4.06Å; M450-L469 HydrophobicContact SD-CD1 3.59Å; M450-L469 VanDerWaalsContact SD-CD1 3.59Å; L457-L469 HydrophobicContact CD2-CD2 4.17Å; L457-L469 HydrophobicContact CD2-CG 4.05Å; P458-L469 HydrophobicContact CG-CD2 3.8Å; L469-G485 WeakPolarHBondContact CA-O 3.29Å
470C83.7Confident78.5Confident15 Ų1565.8 Ų65.810%0.10143%0.433CS..  trans-155159.9176.456.40000112.3D475 C482 G485 G486 C487C470-D475 HydrophobicContact CB-CB 4.01Å; C470-C482 HydrophobicContact CB-CB 3.81Å; C470-C482 WeakPolarHBondContact CB-SG 3.38Å; C470-C482 WeakPolarHBondContact SG-CA 3.37Å; C470-C482 WeakPolarHBondContact SG-CB 3.45Å; C470-C482 CovalentContact SG-SG 2.03Å; C470-C482 PolarHBondContact SG-SG 3.05Å; C470-G485 PolarHBondContact N-O 2.93Å; C470-G485 VanDerWaalsContact SG-C 3.5Å; C470-G486 PolarHBondContact SG-O 3.32Å; C470-C487 VanDerWaalsContact CB-SG 3.6Å
471V85Confident78.7Confident130 Ų13068.4 Ų68.479%0.78844%0.444SS*.SBendtrans-113.8-34.6167.2-176.70000110.1D475V471-D475 PolarHBondContact N-OD2 2.82Å
472L84.6Confident79Confident107 Ų10765.3 Ų65.356%0.5642%0.422SS*.SBendtrans-128154.9177.6-61.6173.3000110S474 D475L472-S474 VanDerWaalsContact CB-OG 3.24Å; L472-S474 WeakPolarHBondContact CB-OG 3.09Å; L472-S474 PolarHBondContact O-N 2.76Å; L472-S474 VanDerWaalsContact O-N 3.11Å; L472-D475 PolarHBondContact N-OD2 3.34Å; L472-D475 WeakPolarHBondContact O-CB 3.46Å; L472-D475 PolarHBondContact O-N 2.93Å
473S76.2Confident79.7Confident74 Ų7464 Ų6452%0.51740%0.399SS..G310 helixtrans-65.6-11.8175.4-60.50000113.9D475 C482S473-D475 VanDerWaalsContact C-N 3.26Å; S473-C482 PolarHBondContact OG-N 3.13Å
474S81.7Confident80Confident94 Ų9467.4 Ų67.466%0.65741%0.405SS*.G310 helixtrans-68.5-22.3168.747.40000113.9L472 C476L472-S474 VanDerWaalsContact CB-OG 3.24Å; L472-S474 WeakPolarHBondContact CB-OG 3.09Å; L472-S474 PolarHBondContact O-N 2.76Å; L472-S474 VanDerWaalsContact O-N 3.11Å; S474-C476 PolarHBondContact O-N 2.83Å
475D82.3Confident80.2Confident78 Ų7863.1 Ų63.142%0.41739%0.394SS..G310 helixtrans-83.1-7.8-174.6-44.2-16.3000111.1C470 V471 L472 S473C470-D475 HydrophobicContact CB-CB 4.01Å; V471-D475 PolarHBondContact N-OD2 2.82Å; L472-D475 PolarHBondContact N-OD2 3.34Å; L472-D475 WeakPolarHBondContact O-CB 3.46Å; L472-D475 PolarHBondContact O-N 2.93Å; S473-D475 VanDerWaalsContact C-N 3.26Å
476C80.2Confident80.5Confident18 Ų1860.1 Ų60.112%0.12237%0.374CS..SBendtrans-96.7142.3-176-63.80000112.4S474 F480 C487S474-C476 PolarHBondContact O-N 2.83Å; C476-F480 HydrophobicContact CB-CB 3.94Å; C476-C487 WeakPolarHBondContact CA-SG 3.39Å; C476-C487 HydrophobicContact CB-CB 3.79Å; C476-C487 WeakPolarHBondContact CB-SG 3.24Å; C476-C487 WeakPolarHBondContact SG-CA 3.46Å; C476-C487 WeakPolarHBondContact SG-CB 2.97Å; C476-C487 CovalentContact SG-SG 2.04Å; C476-C487 PolarHBondContact SG-SG 3.4Å
477P77.4Confident80.7Confident68 Ų6859.9 Ų59.944%0.44237%0.372SS..PPolyproline II helixtrans-66.3157.4174.328-33.5000111.6G479 F480P477-G479 PolarHBondContact O-N 3.23Å; P477-F480 HydrophobicContact CG-CD2 3.81Å; P477-F480 HydrophobicContact CG-CE2 4.32Å; P477-F480 HydrophobicContact CG-CG 4.31Å; P477-F480 WeakPolarHBondContact O-CB 3.33Å; P477-F480 PolarHBondContact O-N 3.2Å
478S73.5Confident81.1Confident127 Ų12757.2 Ų57.289%0.88835%0.35SS*.THydrogen-bonded Turntrans-51.6123.4-177.6-51.30000112.5
479G69Low81.1Confident23 Ų2358.6 Ų58.624%0.23736%0.358CS..THydrogen-bonded Turntrans99.9-2.3-175.300000115.1P477 I490P477-G479 PolarHBondContact O-N 3.23Å; G479-I490 WeakPolarHBondContact O-CG1 3.42Å; G479-I490 PolarHBondContact O-N 3.42Å
480F81.9Confident80.6Confident67 Ų6758.2 Ų58.229%0.29436%0.356SS..EExtended strand (participates in β ladder)trans-116.7150.4175.6-63.9-103.8000111.5A467 C476 P477 C487 C488 P489A467-F480 HydrophobicContact CB-CD1 4.01Å; A467-F480 HydrophobicContact CB-CE1 3.57Å; A467-F480 HydrophobicContact CB-CZ 4.07Å; C476-F480 HydrophobicContact CB-CB 3.94Å; P477-F480 HydrophobicContact CG-CD2 3.81Å; P477-F480 HydrophobicContact CG-CE2 4.32Å; P477-F480 HydrophobicContact CG-CG 4.31Å; P477-F480 WeakPolarHBondContact O-CB 3.33Å; P477-F480 PolarHBondContact O-N 3.2Å; F480-C487 HydrophobicContact CB-CB 4.11Å; F480-C487 HydrophobicContact CD1-CB 4.5Å; F480-C487 WeakPolarHBondContact CD1-O 3.04Å; F480-C488 CarbonylContact C-O 3.52Å; F480-C488 VanDerWaalsContact CA-O 3.24Å; F480-C488 WeakPolarHBondContact CA-O 3.29Å; F480-P489 HydrophobicContact CD1-CB 4.21Å; F480-P489 HydrophobicContact CE1-CB 4.01Å; F480-P489 HydrophobicContact CE1-CG 4.49Å
481Q85.4Confident79.9Confident66 Ų6661 Ų6131%0.30837%0.373SS..EExtended strand (participates in β ladder)trans-119.1154.3173.163.517923.800110.1E483 C487 C488 I490Q481-E483 PolarHBondContact NE2-OE2 2.04Å; Q481-E483 PolarHBondContact O-N 3.16Å; Q481-C487 WeakPolarHBondContact O-CA 3.27Å; Q481-C488 PolarHBondContact N-O 3.36Å; Q481-C488 PolarHBondContact O-N 3.3Å; Q481-I490 HydrophobicContact CB-CG1 3.94Å; Q481-I490 HydrophobicContact CG-CG1 4.15Å
482C84.8Confident79.2Confident32 Ų3257 Ų5722%0.21635%0.348CS..EExtended strand (participates in β ladder)trans-81.4118.6174.6-167.80000111C470 S473C470-C482 HydrophobicContact CB-CB 3.81Å; C470-C482 WeakPolarHBondContact CB-SG 3.38Å; C470-C482 WeakPolarHBondContact SG-CA 3.37Å; C470-C482 WeakPolarHBondContact SG-CB 3.45Å; C470-C482 CovalentContact SG-SG 2.03Å; C470-C482 PolarHBondContact SG-SG 3.05Å; S473-C482 PolarHBondContact OG-N 3.13Å
483E83.4Confident78.8Confident35 Ų3552 Ų5216%0.16432%0.322CS..EExtended strand (participates in β ladder)trans-140126.4-177.3-168-174.4134.600109.4S461 Q481 G485 G486 C488S461-E483 WeakPolarHBondContact CB-OE1 3.35Å; S461-E483 PolarHBondContact N-OE1 2.85Å; S461-E483 PolarHBondContact OG-OE1 3.3Å; Q481-E483 PolarHBondContact NE2-OE2 2.04Å; Q481-E483 PolarHBondContact O-N 3.16Å; E483-G485 PolarHBondContact O-N 2.82Å; E483-G486 PolarHBondContact N-O 2.91Å; E483-G486 PolarHBondContact O-N 2.04Å; E483-C488 HydrophobicContact CB-CB 4.02Å
484N80.4Confident78.8Confident124 Ų12454 Ų5466%0.66333%0.326SS*.THydrogen-bonded Turntrans52.326.9-175.1-54.5-43.6000114.7G486N484-G486 VanDerWaalsContact C-N 3.34Å
485G80.8Confident78.6Confident31 Ų3149.9 Ų49.932%0.3230%0.297SS..THydrogen-bonded Turntrans80.87.8-176.300000115.1L469 C470 E483L469-G485 WeakPolarHBondContact CA-O 3.29Å; C470-G485 PolarHBondContact N-O 2.93Å; C470-G485 VanDerWaalsContact SG-C 3.5Å; E483-G485 PolarHBondContact O-N 2.82Å
486G81.9Confident78.2Confident0 Ų048.7 Ų48.70%029%0.294CS..EExtended strand (participates in β ladder)trans-119.4145.5174.200000112.8S468 C470 E483 N484 C488S468-G486 CarbonylContact O-C 3.57Å; S468-G486 VanDerWaalsContact O-CA 3.31Å; S468-G486 WeakPolarHBondContact O-CA 3.41Å; C470-G486 PolarHBondContact SG-O 3.32Å; E483-G486 PolarHBondContact N-O 2.91Å; E483-G486 PolarHBondContact O-N 2.04Å; N484-G486 VanDerWaalsContact C-N 3.34Å; G486-C488 PolarHBondContact O-N 2.84Å
487C85.8Confident77.7Confident0 Ų050.6 Ų50.60%031%0.305CS..EExtended strand (participates in β ladder)trans-74.5105.7171.5-68.10000110.2A466 A467 S468 C470 C476 F480 Q481A466-C487 WeakPolarHBondContact CA-O 3.38Å; A466-C487 WeakPolarHBondContact CB-O 3.06Å; A467-C487 PolarHBondContact N-O 2.98Å; S468-C487 PolarHBondContact O-N 3.49Å; S468-C487 WeakPolarHBondContact OG-CB 3.31Å; S468-C487 PolarHBondContact OG-SG 2.97Å; C470-C487 VanDerWaalsContact CB-SG 3.6Å; C476-C487 WeakPolarHBondContact CA-SG 3.39Å; C476-C487 HydrophobicContact CB-CB 3.79Å; C476-C487 WeakPolarHBondContact CB-SG 3.24Å; C476-C487 WeakPolarHBondContact SG-CA 3.46Å; C476-C487 WeakPolarHBondContact SG-CB 2.97Å; C476-C487 CovalentContact SG-SG 2.04Å; C476-C487 PolarHBondContact SG-SG 3.4Å; F480-C487 HydrophobicContact CB-CB 4.11Å; F480-C487 HydrophobicContact CD1-CB 4.5Å; F480-C487 WeakPolarHBondContact CD1-O 3.04Å; Q481-C487 WeakPolarHBondContact O-CA 3.27Å
488C84.3Confident77.3Confident1 Ų150 Ų501%0.00731%0.31CS..EExtended strand (participates in β ladder)trans-105.8139.1-176-71.90000111C460 F480 Q481 E483 G486 I490C460-C488 WeakPolarHBondContact CA-SG 3.38Å; C460-C488 HydrophobicContact CB-CB 3.72Å; C460-C488 WeakPolarHBondContact CB-SG 3.23Å; C460-C488 WeakPolarHBondContact SG-CA 3.31Å; C460-C488 WeakPolarHBondContact SG-CB 3.39Å; C460-C488 CovalentContact SG-SG 2.03Å; C460-C488 PolarHBondContact SG-SG 3.17Å; F480-C488 CarbonylContact C-O 3.52Å; F480-C488 VanDerWaalsContact CA-O 3.24Å; F480-C488 WeakPolarHBondContact CA-O 3.29Å; Q481-C488 PolarHBondContact N-O 3.36Å; Q481-C488 PolarHBondContact O-N 3.3Å; E483-C488 HydrophobicContact CB-CB 4.02Å; G486-C488 PolarHBondContact O-N 2.84Å; C488-I490 PolarHBondContact O-N 2.88Å
489P77.9Confident77.4Confident67 Ų6749.7 Ų49.744%0.43530%0.295SS..EExtended strand (participates in β ladder)trans-63.3130.9-177.826.3-33.9000110.1F480 P491F480-P489 HydrophobicContact CD1-CB 4.21Å; F480-P489 HydrophobicContact CE1-CB 4.01Å; F480-P489 HydrophobicContact CE1-CG 4.49Å; P489-P491 WeakPolarHBondContact O-CD 3.38Å
490I73.8Confident77.8Confident66 Ų6654.9 Ų54.934%0.33831%0.313SS..  trans-63125.3-179.7-64.3168.8000108.4G479 Q481 C488 L492G479-I490 WeakPolarHBondContact O-CG1 3.42Å; G479-I490 PolarHBondContact O-N 3.42Å; Q481-I490 HydrophobicContact CB-CG1 3.94Å; Q481-I490 HydrophobicContact CG-CG1 4.15Å; C488-I490 PolarHBondContact O-N 2.88Å; I490-L492 PolarHBondContact O-N 3.47Å
491P67.4Low77.6Confident72 Ų7252 Ų5247%0.46830%0.301SS..  trans-61.2109.8-179.4-25.635.6000111.7P489 Q524P489-P491 WeakPolarHBondContact O-CD 3.38Å; P491-Q524 PolarHBondContact O-NE2 2.03Å
492L70.3Confident77.4Confident48 Ų4854 Ų5425%0.25132%0.318SS..PPolyproline II helixtrans-74.9140.1-179-65.5175.9000111.1I490 Q500 A501 G503 P504I490-L492 PolarHBondContact O-N 3.47Å; L492-Q500 HydrophobicContact CB-CG 4.48Å; L492-A501 HydrophobicContact CB-CB 4.34Å; L492-A501 VanDerWaalsContact CD1-O 3.31Å; L492-A501 WeakPolarHBondContact CD1-O 3.45Å; L492-G503 VanDerWaalsContact CD2-C 3.47Å; L492-P504 HydrophobicContact CD2-CB 4.34Å
493P76.1Confident77Confident2 Ų253.1 Ų53.11%0.01332%0.315CS..PPolyproline II helixtrans-67151.8179.727.9-34.6000111.9A501 Y518 N520 Q524P493-A501 HydrophobicContact CG-CB 4.1Å; P493-A501 WeakPolarHBondContact O-CB 3.35Å; P493-A501 PolarHBondContact O-N 2.98Å; P493-Y518 HydrophobicContact CB-CD1 4.47Å; P493-N520 HydrophobicContact CB-CB 4.09Å; P493-Q524 HydrophobicContact CB-CB 4.24Å; P493-Q524 HydrophobicContact CG-CB 4.47Å
494L77.8Confident76.8Confident116 Ų11654.5 Ų54.561%0.60733%0.327SS*.BIsolated β-bridgetrans-69.6132.2156.3-108.372.4000108.9Y518L494-Y518 WeakPolarHBondContact O-CE1 3.45Å
495C77.6Confident76.7Confident6 Ų649.1 Ų49.14%0.04130%0.299CS..PPolyproline II helixtrans-73.4159.5173.7-58.80000111.2T497 G498 Q499 C528C495-T497 PolarHBondContact O-N 2.86Å; C495-G498 PolarHBondContact O-N 3.11Å; C495-Q499 VanDerWaalsContact CB-O 3.28Å; C495-Q499 WeakPolarHBondContact CB-O 3.02Å; C495-Q499 PolarHBondContact N-O 2.02Å; C495-Q499 PolarHBondContact SG-O 2.86Å; C495-C528 WeakPolarHBondContact CA-SG 3.27Å; C495-C528 HydrophobicContact CB-CB 3.73Å; C495-C528 WeakPolarHBondContact CB-SG 3.43Å; C495-C528 WeakPolarHBondContact SG-CA 3.39Å; C495-C528 WeakPolarHBondContact SG-CB 3.04Å; C495-C528 CovalentContact SG-SG 2.03Å; C495-C528 PolarHBondContact SG-SG 3.36Å
496P72.4Confident76.6Confident54 Ų5452.7 Ų52.735%0.35132%0.319SS..THydrogen-bonded Turntrans-56.1-25.4174.2-26.336000114G498 Y518 L542P496-G498 PolarHBondContact O-N 2.91Å; P496-Y518 HydrophobicContact CG-CD2 4Å; P496-Y518 HydrophobicContact CG-CE1 4.25Å; P496-Y518 HydrophobicContact CG-CE2 3.62Å; P496-Y518 HydrophobicContact CG-CG 4.49Å; P496-L542 HydrophobicContact CG-CD2 4.21Å
497T69.1Low76.1Confident58 Ų5854.9 Ų54.936%0.35634%0.337SS..THydrogen-bonded Turntrans-77.4-0.2175.755.10000114.4C495 Q499 P531C495-T497 PolarHBondContact O-N 2.86Å; T497-Q499 PolarHBondContact O-N 2.59Å; T497-P531 HydrophobicContact CG2-CG 4.15Å
498G70.2Confident75.2Confident54 Ų5461 Ų6156%0.55738%0.376SS*.SBendtrans77.9-4.1-176.200000115.1C495 P496C495-G498 PolarHBondContact O-N 3.11Å; P496-G498 PolarHBondContact O-N 2.91Å
499Q76.2Confident74.5Confident121 Ų12164.6 Ų64.657%0.56541%0.414SS*.SBendtrans-80155172.4-62.5-167.90.400111.3C495 T497C495-Q499 VanDerWaalsContact CB-O 3.28Å; C495-Q499 WeakPolarHBondContact CB-O 3.02Å; C495-Q499 PolarHBondContact N-O 2.02Å; C495-Q499 PolarHBondContact SG-O 2.86Å; T497-Q499 PolarHBondContact O-N 2.59Å
500Q77.4Confident74.6Confident133 Ų13364 Ų6462%0.62141%0.412SS*.BIsolated β-bridgetrans-76.6138.1170.6-172.8173.6-3.700109.6L492L492-Q500 HydrophobicContact CB-CG 4.48Å
501A77.6Confident74.8Confident5 Ų562 Ų624%0.04140%0.403CS..PPolyproline II helixtrans-59.5145.4176.200000111.5L492 P493 C527L492-A501 HydrophobicContact CB-CB 4.34Å; L492-A501 VanDerWaalsContact CD1-O 3.31Å; L492-A501 WeakPolarHBondContact CD1-O 3.45Å; P493-A501 HydrophobicContact CG-CB 4.1Å; P493-A501 WeakPolarHBondContact O-CB 3.35Å; P493-A501 PolarHBondContact O-N 2.98Å; A501-C527 CarbonylContact C-O 3.5Å; A501-C527 WeakPolarHBondContact CA-O 3.4Å; A501-C527 WeakPolarHBondContact CB-O 3.05Å
502T81.5Confident75.3Confident108 Ų10863.6 Ų63.666%0.66341%0.411SS*.SBendtrans-81-16.3-171.7-46.70000113.3L515 C527T502-L515 HydrophobicContact CG2-CD2 4.47Å; T502-L515 WeakPolarHBondContact OG1-CD2 3.5Å; T502-C527 PolarHBondContact N-O 2.88Å
503G74.7Confident75.4Confident15 Ų1566.3 Ų66.316%0.15544%0.441CS..SBendtrans-178.3172.5176.800000110.9L492 G526 C527L492-G503 VanDerWaalsContact CD2-C 3.47Å; G503-G526 CarbonylContact O-C 3.6Å; G503-G526 VanDerWaalsContact O-CA 3.22Å; G503-G526 WeakPolarHBondContact O-CA 3.04Å; G503-C527 PolarHBondContact O-N 3.22Å
504P78.8Confident75Confident64 Ų6467.4 Ų67.442%0.41645%0.453SS..  trans-69.8161173.932.4-36.6000111L492L492-P504 HydrophobicContact CD2-CB 4.34Å
505C78.9Confident75Confident11 Ų1163.6 Ų63.67%0.07443%0.433CS..  trans-138.5163.2170.363.70000110.5S510 C517 Q525 G526C505-S510 WeakPolarHBondContact CB-OG 3.2Å; C505-C517 HydrophobicContact CB-CB 3.66Å; C505-C517 WeakPolarHBondContact CB-SG 3.47Å; C505-C517 WeakPolarHBondContact SG-CA 3.31Å; C505-C517 WeakPolarHBondContact SG-CB 3.49Å; C505-C517 CovalentContact SG-SG 2.03Å; C505-C517 PolarHBondContact SG-SG 3.13Å; C505-Q525 WeakPolarHBondContact O-CB 3.05Å; C505-Q525 PolarHBondContact O-OE1 3.32Å; C505-Q525 VanDerWaalsContact O-OE1 3.11Å; C505-G526 PolarHBondContact SG-N 3.03Å
506S79.1Confident75.2Confident106 Ų10665.1 Ų65.174%0.74144%0.439SS*.SBendtrans-124.3-20.7-177.1-47.40000113.2S510S506-S510 PolarHBondContact N-OG 2.86Å
507A71.3Confident75.7Confident45 Ų4564 Ų6437%0.37243%0.432SS..SBendtrans-161.3159.8-17700000110.8G509 S510 C517A507-G509 PolarHBondContact O-N 3.1Å; A507-S510 PolarHBondContact N-OG 3.03Å; A507-S510 WeakPolarHBondContact O-CB 3.37Å; A507-S510 PolarHBondContact O-N 2.84Å; A507-S510 PolarHBondContact O-OG 2.83Å; A507-S510 VanDerWaalsContact O-OG 3.07Å; A507-C517 WeakPolarHBondContact O-CB 3.49Å
508P67.9Low76.3Confident128 Ų12864.3 Ų64.383%0.83143%0.427SS*.THydrogen-bonded Turntrans-52.4128163.2-23.734.7000110.6
509G68.1Low76.8Confident77 Ų7766.5 Ų66.579%0.79443%0.425SS*.THydrogen-bonded Turntrans88.9-3.1-176.200000115.9A507 C511A507-G509 PolarHBondContact O-N 3.1Å; G509-C511 PolarHBondContact O-N 2.89Å
510S79.9Confident76.7Confident56 Ų5662.1 Ų62.139%0.39241%0.406SS..  trans-81.19.9173.980.10000114.2C505 S506 A507C505-S510 WeakPolarHBondContact CB-OG 3.2Å; S506-S510 PolarHBondContact N-OG 2.86Å; A507-S510 PolarHBondContact N-OG 3.03Å; A507-S510 WeakPolarHBondContact O-CB 3.37Å; A507-S510 PolarHBondContact O-N 2.84Å; A507-S510 PolarHBondContact O-OG 2.83Å; A507-S510 VanDerWaalsContact O-OG 3.07Å
511C78.9Confident76.5Confident23 Ų2361.2 Ų61.216%0.15542%0.421CS..SBendtrans-110.7153.7178.9-61.90000110.5G509 L515 C527G509-C511 PolarHBondContact O-N 2.89Å; C511-L515 HydrophobicContact CB-CB 3.95Å; C511-C527 VanDerWaalsContact CA-SG 3.52Å; C511-C527 HydrophobicContact CB-CB 3.86Å; C511-C527 WeakPolarHBondContact CB-SG 3.47Å; C511-C527 WeakPolarHBondContact SG-CA 3.46Å; C511-C527 WeakPolarHBondContact SG-CB 3.07Å; C511-C527 CovalentContact SG-SG 2.04Å; C511-C527 PolarHBondContact SG-SG 2.77Å
512T78.3Confident76.3Confident105 Ų10564.7 Ų64.764%0.64445%0.45SS*.  trans-67.1157.8174.144.70000112G514 L515T512-G514 PolarHBondContact O-N 3.19Å; T512-L515 PolarHBondContact O-N 2.95Å; T512-L515 WeakPolarHBondContact OG1-CD1 3.29Å
513A70.8Confident75.9Confident106 Ų10662 Ų6288%0.87644%0.444SS*.THydrogen-bonded Turntrans-55.1133.1-178.700000111.8
514G68.8Low75.9Confident25 Ų2564.6 Ų64.626%0.25845%0.452SS..THydrogen-bonded Turntrans93.6-6.1-171.400000114.5T512 I530T512-G514 PolarHBondContact O-N 3.19Å; G514-I530 WeakPolarHBondContact O-CG1 3.45Å; G514-I530 PolarHBondContact O-N 2.8Å
515L78.1Confident76Confident36 Ų3665.5 Ų65.519%0.18845%0.451CS..EExtended strand (participates in β ladder)trans-123.3152.6174.1-62.4100.4000112.5T502 C511 T512 C527 C528T502-L515 HydrophobicContact CG2-CD2 4.47Å; T502-L515 WeakPolarHBondContact OG1-CD2 3.5Å; C511-L515 HydrophobicContact CB-CB 3.95Å; T512-L515 PolarHBondContact O-N 2.95Å; T512-L515 WeakPolarHBondContact OG1-CD1 3.29Å; L515-C527 HydrophobicContact CB-CB 4.26Å; L515-C527 HydrophobicContact CD2-CB 4.02Å; L515-C528 CarbonylContact C-O 3.54Å; L515-C528 WeakPolarHBondContact CA-O 3.41Å; L515-C528 WeakPolarHBondContact CB-O 3.43Å
516F80.8Confident76.1Confident38 Ų3865 Ų6517%0.16745%0.447CS..EExtended strand (participates in β ladder)trans-124.4153.917675.4-81.5000110.7Y518 C527 C528 I530 L542F516-Y518 HydrophobicContact CE2-CD2 4.01Å; F516-Y518 HydrophobicContact CE2-CG 4.16Å; F516-Y518 HydrophobicContact CZ-CD2 4.43Å; F516-Y518 HydrophobicContact CZ-CG 4.45Å; F516-Y518 PolarHBondContact O-N 3.45Å; F516-C527 CarbonylContact O-C 3.58Å; F516-C527 WeakPolarHBondContact O-CA 3.18Å; F516-C528 HydrophobicContact CD1-CB 4.03Å; F516-C528 WeakPolarHBondContact CD1-O 3.34Å; F516-C528 HydrophobicContact CE1-CB 3.37Å; F516-C528 HydrophobicContact CE2-CB 4.26Å; F516-C528 HydrophobicContact CZ-CB 3.5Å; F516-C528 VanDerWaalsContact CZ-CB 3.5Å; F516-C528 PolarHBondContact N-O 3.21Å; F516-C528 PolarHBondContact O-N 2.93Å; F516-I530 HydrophobicContact CB-CG1 4.28Å; F516-I530 HydrophobicContact CD1-CG1 4.05Å; F516-L542 HydrophobicContact CD1-CD1 3.8Å; F516-L542 HydrophobicContact CD2-CD1 3.53Å; F516-L542 HydrophobicContact CE1-CD1 3.66Å; F516-L542 HydrophobicContact CE1-CD2 3.85Å; F516-L542 HydrophobicContact CE1-CG 4.26Å; F516-L542 HydrophobicContact CE2-CD1 3.37Å; F516-L542 HydrophobicContact CE2-CD2 3.97Å; F516-L542 HydrophobicContact CE2-CG 4.32Å; F516-L542 HydrophobicContact CG-CD1 3.75Å; F516-L542 HydrophobicContact CZ-CD1 3.45Å; F516-L542 VanDerWaalsContact CZ-CD1 3.45Å; F516-L542 HydrophobicContact CZ-CD2 3.38Å; F516-L542 HydrophobicContact CZ-CG 4.03Å
517C82.9Confident76.5Confident31 Ų3160.5 Ų60.521%0.20942%0.416CS..EExtended strand (participates in β ladder)trans-81111.2176.3-175.80000110.1C505 A507C505-C517 HydrophobicContact CB-CB 3.66Å; C505-C517 WeakPolarHBondContact CB-SG 3.47Å; C505-C517 WeakPolarHBondContact SG-CA 3.31Å; C505-C517 WeakPolarHBondContact SG-CB 3.49Å; C505-C517 CovalentContact SG-SG 2.03Å; C505-C517 PolarHBondContact SG-SG 3.13Å; A507-C517 WeakPolarHBondContact O-CB 3.49Å
518Y82.9Confident77Confident64 Ų6458.3 Ų58.325%0.25140%0.398SS..EExtended strand (participates in β ladder)trans-97137.8176.9-179.1-122.8000111P493 L494 P496 F516 N520 Q525 G526 C528P493-Y518 HydrophobicContact CB-CD1 4.47Å; L494-Y518 WeakPolarHBondContact O-CE1 3.45Å; P496-Y518 HydrophobicContact CG-CD2 4Å; P496-Y518 HydrophobicContact CG-CE1 4.25Å; P496-Y518 HydrophobicContact CG-CE2 3.62Å; P496-Y518 HydrophobicContact CG-CG 4.49Å; F516-Y518 HydrophobicContact CE2-CD2 4.01Å; F516-Y518 HydrophobicContact CE2-CG 4.16Å; F516-Y518 HydrophobicContact CZ-CD2 4.43Å; F516-Y518 HydrophobicContact CZ-CG 4.45Å; F516-Y518 PolarHBondContact O-N 3.45Å; Y518-N520 HydrophobicContact CD1-CB 4.48Å; Y518-N520 HydrophobicContact CE1-CB 3.74Å; Y518-Q525 CarbonylContact O-C 3.58Å; Y518-Q525 VanDerWaalsContact O-CA 3.28Å; Y518-Q525 WeakPolarHBondContact O-CA 3.42Å; Y518-G526 PolarHBondContact N-O 2.97Å; Y518-G526 PolarHBondContact O-N 2.04Å; Y518-C528 VanDerWaalsContact CB-SG 3.57Å
519L80.8Confident77.6Confident99 Ų9953.8 Ų53.852%0.51837%0.368SS..EExtended strand (participates in β ladder)trans-111.2120.6169.1-18073.2000108.4G523 Q524 Q525L519-G523 WeakPolarHBondContact CD1-O 3.32Å; L519-Q524 WeakPolarHBondContact CA-O 3.38Å; L519-Q525 HydrophobicContact CD1-CG 3.48Å; L519-Q525 VanDerWaalsContact CD1-CG 3.48Å
520N72.5Confident77.9Confident29 Ų2952.1 Ų52.116%0.15534%0.341CS..  trans-84168.5174.981.60.2000112.2P493 Y518 A522 G523 Q524P493-N520 HydrophobicContact CB-CB 4.09Å; Y518-N520 HydrophobicContact CD1-CB 4.48Å; Y518-N520 HydrophobicContact CE1-CB 3.74Å; N520-A522 PolarHBondContact O-N 3.46Å; N520-A522 WeakPolarHBondContact OD1-CA 3.46Å; N520-A522 WeakPolarHBondContact OD1-CB 3.34Å; N520-A522 PolarHBondContact OD1-N 3.15Å; N520-G523 PolarHBondContact O-N 3.19Å; N520-G523 PolarHBondContact OD1-N 3.3Å; N520-G523 VanDerWaalsContact OD1-N 3.16Å; N520-Q524 PolarHBondContact N-O 3.42Å; N520-Q524 PolarHBondContact ND2-OE1 2.79Å; N520-Q524 WeakPolarHBondContact OD1-CB 3.28Å; N520-Q524 PolarHBondContact OD1-N 2.74Å
521A73.6Confident77.5Confident115 Ų11549.8 Ų49.895%0.9533%0.325SS*.THydrogen-bonded Turntrans-64.5-9.3179.500000114.8
522A73.1Confident77.4Confident78 Ų7852.6 Ų52.665%0.64534%0.341SS*.THydrogen-bonded Turntrans-97.15.8173.700000113.1N520N520-A522 PolarHBondContact O-N 3.46Å; N520-A522 WeakPolarHBondContact OD1-CA 3.46Å; N520-A522 WeakPolarHBondContact OD1-CB 3.34Å; N520-A522 PolarHBondContact OD1-N 3.15Å
523G73.3Confident77.4Confident52 Ų5247.9 Ų47.954%0.53631%0.312SS..SBendtrans844.7178.400000115.2L519 N520L519-G523 WeakPolarHBondContact CD1-O 3.32Å; N520-G523 PolarHBondContact O-N 3.19Å; N520-G523 PolarHBondContact OD1-N 3.3Å; N520-G523 VanDerWaalsContact OD1-N 3.16Å
524Q75.3Confident77.6Confident69 Ų6947.9 Ų47.932%0.32230%0.303SS..  trans-82.3131.5-179.2-58.1168.5-79.800110.7P491 P493 L519 N520P491-Q524 PolarHBondContact O-NE2 2.03Å; P493-Q524 HydrophobicContact CB-CB 4.24Å; P493-Q524 HydrophobicContact CG-CB 4.47Å; L519-Q524 WeakPolarHBondContact CA-O 3.38Å; N520-Q524 PolarHBondContact N-O 3.42Å; N520-Q524 PolarHBondContact ND2-OE1 2.79Å; N520-Q524 WeakPolarHBondContact OD1-CB 3.28Å; N520-Q524 PolarHBondContact OD1-N 2.74Å
525Q80.3Confident77.8Confident82 Ų8250.8 Ų50.838%0.38331%0.312SS..EExtended strand (participates in β ladder)trans-103.6135.7179-68.3-173.412.100111.8C505 Y518 L519C505-Q525 WeakPolarHBondContact O-CB 3.05Å; C505-Q525 PolarHBondContact O-OE1 3.32Å; C505-Q525 VanDerWaalsContact O-OE1 3.11Å; Y518-Q525 CarbonylContact O-C 3.58Å; Y518-Q525 VanDerWaalsContact O-CA 3.28Å; Y518-Q525 WeakPolarHBondContact O-CA 3.42Å; L519-Q525 HydrophobicContact CD1-CG 3.48Å; L519-Q525 VanDerWaalsContact CD1-CG 3.48Å
526G82.1Confident77.4Confident0 Ų051.8 Ų51.80%033%0.332CS..EExtended strand (participates in β ladder)trans-159.3150.9174.700000114.7G503 C505 Y518 C528G503-G526 CarbonylContact O-C 3.6Å; G503-G526 VanDerWaalsContact O-CA 3.22Å; G503-G526 WeakPolarHBondContact O-CA 3.04Å; C505-G526 PolarHBondContact SG-N 3.03Å; Y518-G526 PolarHBondContact N-O 2.97Å; Y518-G526 PolarHBondContact O-N 2.04Å; G526-C528 PolarHBondContact O-N 3.43Å
527C86Confident77.1Confident12 Ų1255.1 Ų55.18%0.08135%0.348CS..EExtended strand (participates in β ladder)trans-72.3111.2174.4-67.50000110.9A501 T502 G503 C511 L515 F516A501-C527 CarbonylContact C-O 3.5Å; A501-C527 WeakPolarHBondContact CA-O 3.4Å; A501-C527 WeakPolarHBondContact CB-O 3.05Å; T502-C527 PolarHBondContact N-O 2.88Å; G503-C527 PolarHBondContact O-N 3.22Å; C511-C527 VanDerWaalsContact CA-SG 3.52Å; C511-C527 HydrophobicContact CB-CB 3.86Å; C511-C527 WeakPolarHBondContact CB-SG 3.47Å; C511-C527 WeakPolarHBondContact SG-CA 3.46Å; C511-C527 WeakPolarHBondContact SG-CB 3.07Å; C511-C527 CovalentContact SG-SG 2.04Å; C511-C527 PolarHBondContact SG-SG 2.77Å; L515-C527 HydrophobicContact CB-CB 4.26Å; L515-C527 HydrophobicContact CD2-CB 4.02Å; F516-C527 CarbonylContact O-C 3.58Å; F516-C527 WeakPolarHBondContact O-CA 3.18Å
528C83.2Confident76.7Confident0 Ų060 Ų600%037%0.366CS..EExtended strand (participates in β ladder)trans-105.3144178.3-76.20000111C495 L515 F516 Y518 G526C495-C528 WeakPolarHBondContact CA-SG 3.27Å; C495-C528 HydrophobicContact CB-CB 3.73Å; C495-C528 WeakPolarHBondContact CB-SG 3.43Å; C495-C528 WeakPolarHBondContact SG-CA 3.39Å; C495-C528 WeakPolarHBondContact SG-CB 3.04Å; C495-C528 CovalentContact SG-SG 2.03Å; C495-C528 PolarHBondContact SG-SG 3.36Å; L515-C528 CarbonylContact C-O 3.54Å; L515-C528 WeakPolarHBondContact CA-O 3.41Å; L515-C528 WeakPolarHBondContact CB-O 3.43Å; F516-C528 HydrophobicContact CD1-CB 4.03Å; F516-C528 WeakPolarHBondContact CD1-O 3.34Å; F516-C528 HydrophobicContact CE1-CB 3.37Å; F516-C528 HydrophobicContact CE2-CB 4.26Å; F516-C528 HydrophobicContact CZ-CB 3.5Å; F516-C528 VanDerWaalsContact CZ-CB 3.5Å; F516-C528 PolarHBondContact N-O 3.21Å; F516-C528 PolarHBondContact O-N 2.93Å; Y518-C528 VanDerWaalsContact CB-SG 3.57Å; G526-C528 PolarHBondContact O-N 3.43Å
529P80.5Confident76.3Confident32 Ų3257.4 Ų57.421%0.20836%0.357CS..EExtended strand (participates in β ladder)trans-65.5136.3176.527.2-33.6000110.8
530I74.6Confident75.9Confident42 Ų4257.2 Ų57.222%0.21536%0.356CS..PPolyproline II helixtrans-66.7129.9174.1-62.5170.2000108.1G514 F516 V532 F538 S539G514-I530 WeakPolarHBondContact O-CG1 3.45Å; G514-I530 PolarHBondContact O-N 2.8Å; F516-I530 HydrophobicContact CB-CG1 4.28Å; F516-I530 HydrophobicContact CD1-CG1 4.05Å; I530-V532 PolarHBondContact O-N 3.37Å; I530-F538 HydrophobicContact CB-CD1 4.35Å; I530-F538 HydrophobicContact CG2-CB 4.12Å; I530-F538 HydrophobicContact CG2-CD1 4.46Å; I530-S539 WeakPolarHBondContact CG2-O 3.19Å; I530-S539 WeakPolarHBondContact CG2-OG 3.07Å
531P71Confident76.1Confident8 Ų860 Ų605%0.05237%0.368CS..PPolyproline II helixtrans-53131.5177.2-27.534.6000112.3T497 S539T497-P531 HydrophobicContact CG2-CG 4.15Å; P531-S539 WeakPolarHBondContact O-CB 3.5Å; P531-S539 PolarHBondContact O-N 2.92Å; P531-S539 PolarHBondContact O-OG 2.03Å
532V77.2Confident76.2Confident82 Ų8256.6 Ų56.650%0.49733%0.334SS..BIsolated β-bridgetrans-93127.6174-177.60000108.7I530 F538I530-V532 PolarHBondContact O-N 3.37Å; V532-F538 HydrophobicContact CG2-CD1 4.08Å; V532-F538 HydrophobicContact CG2-CE1 4.16Å
533C77.5Confident76.4Confident6 Ų653.2 Ų53.24%0.04131%0.305CS..PPolyproline II helixtrans-73.5158.7-178.7-60.70000111.8N535 G536 Q537 C561C533-N535 VanDerWaalsContact CB-OD1 3.31Å; C533-N535 WeakPolarHBondContact CB-OD1 3.43Å; C533-N535 PolarHBondContact O-N 3.27Å; C533-G536 PolarHBondContact O-N 3.42Å; C533-Q537 VanDerWaalsContact CB-O 3.31Å; C533-Q537 WeakPolarHBondContact CB-O 3.39Å; C533-Q537 PolarHBondContact N-O 3.49Å; C533-C561 WeakPolarHBondContact CA-SG 3.02Å; C533-C561 HydrophobicContact CB-CB 3.68Å; C533-C561 WeakPolarHBondContact CB-SG 3.24Å; C533-C561 WeakPolarHBondContact SG-CA 3.04Å; C533-C561 WeakPolarHBondContact SG-CB 3.17Å; C533-C561 CovalentContact SG-SG 2.03Å; C533-C561 PolarHBondContact SG-SG 2.82Å
534P75.5Confident76.7Confident105 Ų10555 Ų5568%0.68230%0.302SS*.THydrogen-bonded Turntrans-58.8-17.1-178.6-2635.5000115.3I556P534-I556 HydrophobicContact CG-CD1 4.3Å; P534-I556 HydrophobicContact CG-CG2 3.97Å
535N71.9Confident76.7Confident86 Ų8658.1 Ų58.146%0.4633%0.332SS..THydrogen-bonded Turntrans-92.63.9175.771.5-12.1000114.2C533 Q537C533-N535 VanDerWaalsContact CB-OD1 3.31Å; C533-N535 WeakPolarHBondContact CB-OD1 3.43Å; C533-N535 PolarHBondContact O-N 3.27Å; N535-Q537 PolarHBondContact ND2-OE1 2.65Å; N535-Q537 WeakPolarHBondContact OD1-CB 3.17Å; N535-Q537 PolarHBondContact OD1-N 3.04Å; N535-Q537 VanDerWaalsContact OD1-N 3.11Å
536G70.8Confident76.5Confident58 Ų5858 Ų5860%0.59835%0.345SS*.SBendtrans85.7-0.5-179.800000115.9C533C533-G536 PolarHBondContact O-N 3.42Å
537Q74.8Confident76.1Confident108 Ų10862.2 Ų62.251%0.50537%0.367SS..PPolyproline II helixtrans-82.7152.1173.9-62-175.4-72.900111.6C533 N535C533-Q537 VanDerWaalsContact CB-O 3.31Å; C533-Q537 WeakPolarHBondContact CB-O 3.39Å; C533-Q537 PolarHBondContact N-O 3.49Å; N535-Q537 PolarHBondContact ND2-OE1 2.65Å; N535-Q537 WeakPolarHBondContact OD1-CB 3.17Å; N535-Q537 PolarHBondContact OD1-N 3.04Å; N535-Q537 VanDerWaalsContact OD1-N 3.11Å
538F74.4Confident76Confident134 Ų13466.4 Ų66.459%0.58839%0.394SS*.BIsolated β-bridgetrans-69142.5166.6-61.8-74000110.5I530 V532I530-F538 HydrophobicContact CB-CD1 4.35Å; I530-F538 HydrophobicContact CG2-CB 4.12Å; I530-F538 HydrophobicContact CG2-CD1 4.46Å; V532-F538 HydrophobicContact CG2-CD1 4.08Å; V532-F538 HydrophobicContact CG2-CE1 4.16Å
539S73.9Confident75.8Confident8 Ų867.9 Ų67.96%0.05640%0.404CS..PPolyproline II helixtrans-64.9143.2172.965.30000111.8I530 P531 Q541 C560I530-S539 WeakPolarHBondContact CG2-O 3.19Å; I530-S539 WeakPolarHBondContact CG2-OG 3.07Å; P531-S539 WeakPolarHBondContact O-CB 3.5Å; P531-S539 PolarHBondContact O-N 2.92Å; P531-S539 PolarHBondContact O-OG 2.03Å; S539-Q541 VanDerWaalsContact C-N 3.32Å; S539-Q541 PolarHBondContact O-N 2.98Å; S539-C560 CarbonylContact C-O 3.49Å; S539-C560 VanDerWaalsContact CA-O 3.3Å; S539-C560 WeakPolarHBondContact CA-O 3.35Å; S539-C560 WeakPolarHBondContact CB-O 3.49Å
540L72.7Confident75.7Confident96 Ų9669 Ų6950%0.50341%0.412SS..SBendtrans-59.2-41-178.3176.865.8000113.1P550 Y553 C560L540-P550 HydrophobicContact CD2-CG 3.61Å; L540-Y553 HydrophobicContact CB-CD1 4.08Å; L540-Y553 HydrophobicContact CB-CE1 3.81Å; L540-Y553 HydrophobicContact CD2-CD1 4.35Å; L540-Y553 HydrophobicContact CD2-CD2 4.19Å; L540-Y553 HydrophobicContact CD2-CE1 4.08Å; L540-Y553 HydrophobicContact CD2-CE2 3.9Å; L540-Y553 HydrophobicContact CD2-CG 4.43Å; L540-Y553 HydrophobicContact CG-CE1 4.5Å; L540-C560 HydrophobicContact CB-CB 4.31Å; L540-C560 PolarHBondContact N-O 2.04Å
541Q75.8Confident75.7Confident87 Ų8771 Ų7141%0.40744%0.443SS..SBendtrans-159.1171.7178.161.3177.533.400107.9S539 C560S539-Q541 VanDerWaalsContact C-N 3.32Å; S539-Q541 PolarHBondContact O-N 2.98Å; Q541-C560 HydrophobicContact CG-CB 4.03Å; Q541-C560 PolarHBondContact O-N 2.8Å
542L75.4Confident75.6Confident44 Ų4472.7 Ų72.723%0.2346%0.462CS..BIsolated β-bridgetrans-76.2159.1167.4-67.299.5000111.4P496 F516 S558P496-L542 HydrophobicContact CG-CD2 4.21Å; F516-L542 HydrophobicContact CD1-CD1 3.8Å; F516-L542 HydrophobicContact CD2-CD1 3.53Å; F516-L542 HydrophobicContact CE1-CD1 3.66Å; F516-L542 HydrophobicContact CE1-CD2 3.85Å; F516-L542 HydrophobicContact CE1-CG 4.26Å; F516-L542 HydrophobicContact CE2-CD1 3.37Å; F516-L542 HydrophobicContact CE2-CD2 3.97Å; F516-L542 HydrophobicContact CE2-CG 4.32Å; F516-L542 HydrophobicContact CG-CD1 3.75Å; F516-L542 HydrophobicContact CZ-CD1 3.45Å; F516-L542 VanDerWaalsContact CZ-CD1 3.45Å; F516-L542 HydrophobicContact CZ-CD2 3.38Å; F516-L542 HydrophobicContact CZ-CG 4.03Å; L542-S558 CarbonylContact C-O 3.56Å; L542-S558 VanDerWaalsContact CA-O 3.24Å; L542-S558 WeakPolarHBondContact CA-O 3.42Å; L542-S558 WeakPolarHBondContact CB-O 3.46Å
543C78.9Confident75.8Confident6 Ų672.9 Ų72.94%0.04146%0.455CS..  trans-136141.4176.7520000112.3N547 C549 C555 S558 G559C543-N547 WeakPolarHBondContact CA-O 3.31Å; C543-C549 VanDerWaalsContact CB-SG 3.52Å; C543-C555 HydrophobicContact CB-CB 3.79Å; C543-C555 WeakPolarHBondContact CB-SG 3.42Å; C543-C555 WeakPolarHBondContact SG-CA 3.01Å; C543-C555 WeakPolarHBondContact SG-CB 3.38Å; C543-C555 CovalentContact SG-SG 2.03Å; C543-C555 PolarHBondContact SG-SG 3.36Å; C543-S558 PolarHBondContact N-O 2.86Å; C543-G559 PolarHBondContact SG-N 3.48Å
544D78.9Confident76Confident89 Ų8977.7 Ų77.748%0.47648%0.476SS..  trans-150.7-171.2174.558.938.8000108.5A546 N547D544-A546 PolarHBondContact O-N 3.31Å; D544-A546 WeakPolarHBondContact OD1-CA 3.47Å; D544-A546 WeakPolarHBondContact OD1-CB 3.44Å; D544-A546 PolarHBondContact OD1-N 3.3Å; D544-N547 PolarHBondContact N-O 2.77Å; D544-N547 CarbonylContact O-C 3.57Å; D544-N547 PolarHBondContact O-N 3.35Å; D544-N547 WeakPolarHBondContact OD1-CB 3.41Å; D544-N547 PolarHBondContact OD1-N 2.66Å; D544-N547 PolarHBondContact OD1-ND2 3.2Å; D544-N547 PolarHBondContact OD2-ND2 2.87Å
545S75.6Confident76.4Confident136 Ų13676 Ų7695%0.95147%0.466SS*.SBendtrans-73.5-6.8179.644.80000115
546A75.1Confident76.8Confident80 Ų8073.9 Ų73.966%0.66146%0.455SS*.SBendtrans-101.9-27.4171.200000112.3D544 P548D544-A546 PolarHBondContact O-N 3.31Å; D544-A546 WeakPolarHBondContact OD1-CA 3.47Å; D544-A546 WeakPolarHBondContact OD1-CB 3.44Å; D544-A546 PolarHBondContact OD1-N 3.3Å; A546-P548 VanDerWaalsContact O-CD 3.27Å; A546-P548 WeakPolarHBondContact O-CD 2.97Å
547N75.2Confident77Confident87 Ų8776.9 Ų76.947%0.46546%0.457SS..SBendtrans-11975.8-175.5-58.6-80.5000110.6C543 D544C543-N547 WeakPolarHBondContact CA-O 3.31Å; D544-N547 PolarHBondContact N-O 2.77Å; D544-N547 CarbonylContact O-C 3.57Å; D544-N547 PolarHBondContact O-N 3.35Å; D544-N547 WeakPolarHBondContact OD1-CB 3.41Å; D544-N547 PolarHBondContact OD1-N 2.66Å; D544-N547 PolarHBondContact OD1-ND2 3.2Å; D544-N547 PolarHBondContact OD2-ND2 2.87Å
548P83.4Confident77.1Confident100 Ų10074 Ų7465%0.64945%0.448SS*.PPolyproline II helixtrans-68.3154.4177.429.6-35.6000111.9A546A546-P548 VanDerWaalsContact O-CD 3.27Å; A546-P548 WeakPolarHBondContact O-CD 2.97Å
549C79.7Confident77.3Confident31 Ų3167.6 Ų67.621%0.20942%0.42CS..PPolyproline II helixtrans-73.5147179.4-64.40000113.1C543 Y553 C560C543-C549 VanDerWaalsContact CB-SG 3.52Å; C549-Y553 WeakPolarHBondContact CB-O 3.18Å; C549-C560 WeakPolarHBondContact CA-SG 3.19Å; C549-C560 HydrophobicContact CB-CB 3.87Å; C549-C560 WeakPolarHBondContact CB-SG 3.28Å; C549-C560 WeakPolarHBondContact SG-CA 3.47Å; C549-C560 WeakPolarHBondContact SG-CB 3.42Å; C549-C560 CovalentContact SG-SG 2.04Å; C549-C560 PolarHBondContact SG-SG 2.9Å
550P78.5Confident77.8Confident55 Ų5567.2 Ų67.236%0.35742%0.418SS..PPolyproline II helixtrans-67.2153171.428.8-33.6000111.3L540 G552 Y553L540-P550 HydrophobicContact CD2-CG 3.61Å; P550-G552 PolarHBondContact O-N 3.48Å; P550-Y553 HydrophobicContact CG-CD2 3.97Å; P550-Y553 PolarHBondContact O-N 3Å
551G73.3Confident78.3Confident85 Ų8562.7 Ų62.788%0.87639%0.394SS*.THydrogen-bonded Turntrans-55.4128.3-176.800000113.1
552G69.8Low78.4Confident44 Ų4460.2 Ų60.245%0.45439%0.385SS..THydrogen-bonded Turntrans103-9.4-171.600000114.1P550 I563P550-G552 PolarHBondContact O-N 3.48Å; G552-I563 WeakPolarHBondContact O-CG1 3.48Å; G552-I563 PolarHBondContact O-N 3.01Å
553Y81.2Confident78.3Confident86 Ų8660.5 Ų60.534%0.33739%0.387SS..EExtended strand (participates in β ladder)trans-118.6143175.1-62.7-103000111.2L540 C549 P550 C560 C561 P562L540-Y553 HydrophobicContact CB-CD1 4.08Å; L540-Y553 HydrophobicContact CB-CE1 3.81Å; L540-Y553 HydrophobicContact CD2-CD1 4.35Å; L540-Y553 HydrophobicContact CD2-CD2 4.19Å; L540-Y553 HydrophobicContact CD2-CE1 4.08Å; L540-Y553 HydrophobicContact CD2-CE2 3.9Å; L540-Y553 HydrophobicContact CD2-CG 4.43Å; L540-Y553 HydrophobicContact CG-CE1 4.5Å; C549-Y553 WeakPolarHBondContact CB-O 3.18Å; P550-Y553 HydrophobicContact CG-CD2 3.97Å; P550-Y553 PolarHBondContact O-N 3Å; Y553-C560 HydrophobicContact CD1-CB 4.43Å; Y553-C561 CarbonylContact C-O 3.56Å; Y553-C561 WeakPolarHBondContact CA-O 3.47Å; Y553-P562 HydrophobicContact CD1-CB 4.2Å; Y553-P562 HydrophobicContact CE1-CB 4Å; Y553-P562 HydrophobicContact CE1-CG 4.47Å
554E82.3Confident77.8Confident107 Ų10765.1 Ų65.150%0.542%0.417SS..EExtended strand (participates in β ladder)trans-113.8150.8173.9174.5170.4-144.400110.1I556 C561 I563E554-I556 HydrophobicContact CB-CG1 4.44Å; E554-I556 HydrophobicContact CG-CG1 4.11Å; E554-I556 PolarHBondContact O-N 2.95Å; E554-C561 PolarHBondContact N-O 3.02Å; E554-C561 PolarHBondContact O-N 2.99Å; E554-I563 HydrophobicContact CB-CD1 4.15Å; E554-I563 HydrophobicContact CB-CG1 3.68Å
555C82.1Confident77.4Confident70 Ų7063.9 Ų63.947%0.47341%0.41SS..EExtended strand (participates in β ladder)trans-82.698.5180-171.40000111C543C543-C555 HydrophobicContact CB-CB 3.79Å; C543-C555 WeakPolarHBondContact CB-SG 3.42Å; C543-C555 WeakPolarHBondContact SG-CA 3.01Å; C543-C555 WeakPolarHBondContact SG-CB 3.38Å; C543-C555 CovalentContact SG-SG 2.03Å; C543-C555 PolarHBondContact SG-SG 3.36Å
556I81.2Confident77.5Confident41 Ų4158.9 Ų58.921%0.2137%0.374CS..EExtended strand (participates in β ladder)trans-116.3123.9-179-52.5-179.7000108.4P534 E554 S558 G559 C561P534-I556 HydrophobicContact CG-CD1 4.3Å; P534-I556 HydrophobicContact CG-CG2 3.97Å; E554-I556 HydrophobicContact CB-CG1 4.44Å; E554-I556 HydrophobicContact CG-CG1 4.11Å; E554-I556 PolarHBondContact O-N 2.95Å; I556-S558 PolarHBondContact O-N 2.86Å; I556-G559 PolarHBondContact N-O 2.92Å; I556-G559 PolarHBondContact O-N 2.79Å; I556-G559 VanDerWaalsContact O-O 3.07Å; I556-C561 HydrophobicContact CB-CB 4.14Å; I556-C561 HydrophobicContact CD1-CB 3.91Å; I556-C561 HydrophobicContact CG1-CB 4.11Å
557N75.4Confident77.6Confident120 Ų12059.4 Ų59.464%0.64237%0.369SS*.THydrogen-bonded Turntrans51.341.5-178.7-57.1-31.9000113.5G559N557-G559 PolarHBondContact O-N 3.15Å
558S76.4Confident77.9Confident47 Ų4755.6 Ų55.633%0.32935%0.349SS..THydrogen-bonded Turntrans62.415.9-175.5-55.80000115.7L542 C543 I556L542-S558 CarbonylContact C-O 3.56Å; L542-S558 VanDerWaalsContact CA-O 3.24Å; L542-S558 WeakPolarHBondContact CA-O 3.42Å; L542-S558 WeakPolarHBondContact CB-O 3.46Å; C543-S558 PolarHBondContact N-O 2.86Å; I556-S558 PolarHBondContact O-N 2.86Å
559G79.4Confident77.6Confident0 Ų055.5 Ų55.50%035%0.348CS..EExtended strand (participates in β ladder)trans-117.8142.4169.700000112.8C543 I556 N557 C561C543-G559 PolarHBondContact SG-N 3.48Å; I556-G559 PolarHBondContact N-O 2.92Å; I556-G559 PolarHBondContact O-N 2.79Å; I556-G559 VanDerWaalsContact O-O 3.07Å; N557-G559 PolarHBondContact O-N 3.15Å; G559-C561 PolarHBondContact O-N 2.81Å
560C84.2Confident77.4Confident0 Ų058.3 Ų58.30%036%0.362CS..EExtended strand (participates in β ladder)trans-72.2104.6170-68.20000110.6S539 L540 Q541 C549 Y553S539-C560 CarbonylContact C-O 3.49Å; S539-C560 VanDerWaalsContact CA-O 3.3Å; S539-C560 WeakPolarHBondContact CA-O 3.35Å; S539-C560 WeakPolarHBondContact CB-O 3.49Å; L540-C560 HydrophobicContact CB-CB 4.31Å; L540-C560 PolarHBondContact N-O 2.04Å; Q541-C560 HydrophobicContact CG-CB 4.03Å; Q541-C560 PolarHBondContact O-N 2.8Å; C549-C560 WeakPolarHBondContact CA-SG 3.19Å; C549-C560 HydrophobicContact CB-CB 3.87Å; C549-C560 WeakPolarHBondContact CB-SG 3.28Å; C549-C560 WeakPolarHBondContact SG-CA 3.47Å; C549-C560 WeakPolarHBondContact SG-CB 3.42Å; C549-C560 CovalentContact SG-SG 2.04Å; C549-C560 PolarHBondContact SG-SG 2.9Å; Y553-C560 HydrophobicContact CD1-CB 4.43Å
561C83.4Confident77.3Confident2 Ų258.6 Ų58.61%0.01437%0.374CS..EExtended strand (participates in β ladder)trans-106.1137.3-176.8-72.60000111.2C533 Y553 E554 I556 G559 I563C533-C561 WeakPolarHBondContact CA-SG 3.02Å; C533-C561 HydrophobicContact CB-CB 3.68Å; C533-C561 WeakPolarHBondContact CB-SG 3.24Å; C533-C561 WeakPolarHBondContact SG-CA 3.04Å; C533-C561 WeakPolarHBondContact SG-CB 3.17Å; C533-C561 CovalentContact SG-SG 2.03Å; C533-C561 PolarHBondContact SG-SG 2.82Å; Y553-C561 CarbonylContact C-O 3.56Å; Y553-C561 WeakPolarHBondContact CA-O 3.47Å; E554-C561 PolarHBondContact N-O 3.02Å; E554-C561 PolarHBondContact O-N 2.99Å; I556-C561 HydrophobicContact CB-CB 4.14Å; I556-C561 HydrophobicContact CD1-CB 3.91Å; I556-C561 HydrophobicContact CG1-CB 4.11Å; G559-C561 PolarHBondContact O-N 2.81Å; C561-I563 PolarHBondContact O-N 3.44Å
562P76.7Confident77.7Confident34 Ų3459.7 Ų59.722%0.22136%0.356CS..EExtended strand (participates in β ladder)trans-63.9128.4-179.826.5-32.8000109.4Y553Y553-P562 HydrophobicContact CD1-CB 4.2Å; Y553-P562 HydrophobicContact CE1-CB 4Å; Y553-P562 HydrophobicContact CE1-CG 4.47Å
563I74.1Confident78.1Confident51 Ų5164.3 Ų64.326%0.26237%0.366SS..  trans-70.2127.8-176.1-52.6166000108.4G552 E554 C561 L565 L577G552-I563 WeakPolarHBondContact O-CG1 3.48Å; G552-I563 PolarHBondContact O-N 3.01Å; E554-I563 HydrophobicContact CB-CD1 4.15Å; E554-I563 HydrophobicContact CB-CG1 3.68Å; C561-I563 PolarHBondContact O-N 3.44Å; I563-L565 PolarHBondContact O-N 2.99Å; I563-L565 VanDerWaalsContact O-N 3.07Å; I563-L577 HydrophobicContact CB-CD1 3.82Å; I563-L577 HydrophobicContact CD1-CD1 3.77Å; I563-L577 HydrophobicContact CG1-CD1 4.4Å; I563-L577 HydrophobicContact CG2-CD1 3.62Å
564P67.8Low78Confident102 Ų10260.3 Ų60.366%0.66235%0.351SS*.  trans-57.8115.7-179.5-26.535.6000111.9
565L71.5Confident78Confident64 Ų6459.1 Ų59.134%0.33535%0.347SS..PPolyproline II helixtrans-70.7127.4177.3-70161.9000109.4I563 A574 L577I563-L565 PolarHBondContact O-N 2.99Å; I563-L565 VanDerWaalsContact O-N 3.07Å; L565-A574 WeakPolarHBondContact CB-O 3.1Å; L565-A574 WeakPolarHBondContact CD1-O 3.39Å; L565-L577 HydrophobicContact CD2-CD2 4.46Å; L565-L577 HydrophobicContact CD2-CG 4.2Å
566P76.8Confident77.9Confident31 Ų3162 Ų6220%0.20135%0.348CS..PPolyproline II helixtrans-67.7148.7-175.528.1-35.5000111.3A574 L577 N592P566-A574 HydrophobicContact CG-CB 4.13Å; P566-A574 WeakPolarHBondContact O-CB 3.25Å; P566-A574 PolarHBondContact O-N 2.93Å; P566-L577 HydrophobicContact CG-CD2 4.49Å; P566-N592 WeakPolarHBondContact CG-O 3.18Å
567T78.3Confident77.9Confident91 Ų9163 Ų6356%0.55835%0.354SS*.BIsolated β-bridgetrans-74.8127.5173.2-46.80000109.9
568C79.7Confident78.2Confident6 Ų657.5 Ų57.54%0.04132%0.324CS..PPolyproline II helixtrans-70.9158.5177.4-640000112N570 G571 Q572 A574 C596C568-N570 VanDerWaalsContact CB-OD1 3.24Å; C568-N570 WeakPolarHBondContact CB-OD1 3.4Å; C568-N570 PolarHBondContact O-N 3.44Å; C568-G571 PolarHBondContact O-N 3.01Å; C568-Q572 VanDerWaalsContact CB-O 3.27Å; C568-Q572 WeakPolarHBondContact CB-O 3.26Å; C568-Q572 PolarHBondContact N-O 3.11Å; C568-A574 VanDerWaalsContact SG-CA 3.58Å; C568-A574 PolarHBondContact SG-N 3.48Å; C568-C596 WeakPolarHBondContact CA-SG 3.34Å; C568-C596 HydrophobicContact CB-CB 3.67Å; C568-C596 WeakPolarHBondContact CB-SG 3.42Å; C568-C596 WeakPolarHBondContact SG-CA 3.24Å; C568-C596 WeakPolarHBondContact SG-CB 3.46Å; C568-C596 CovalentContact SG-SG 2.03Å; C568-C596 PolarHBondContact SG-SG 2.9Å
569P77.9Confident78.5Confident98 Ų9862.7 Ų62.764%0.63635%0.348SS*.THydrogen-bonded Turntrans-58.6-18.6179.7-2635.6000115.2M591P569-M591 HydrophobicContact CG-SD 4.21Å
570N75.2Confident78.8Confident91 Ų9164.7 Ų64.749%0.48736%0.362SS..THydrogen-bonded Turntrans-91.85175.871.3-12.4000114.1C568 Q572C568-N570 VanDerWaalsContact CB-OD1 3.24Å; C568-N570 WeakPolarHBondContact CB-OD1 3.4Å; C568-N570 PolarHBondContact O-N 3.44Å; N570-Q572 PolarHBondContact ND2-OE1 3.06Å; N570-Q572 WeakPolarHBondContact OD1-CB 3.02Å; N570-Q572 PolarHBondContact OD1-N 3.44Å; N570-Q572 VanDerWaalsContact OD1-N 3.12Å
571G77.2Confident78.5Confident60 Ų6069.4 Ų69.462%0.61939%0.388SS*.SBendtrans85.1-4.5-179.700000115.9C568C568-G571 PolarHBondContact O-N 3.01Å
572Q80.4Confident78.5Confident108 Ų10877.9 Ų77.951%0.50543%0.427SS..PPolyproline II helixtrans-80.4159.6173.7-63.4179.4-46.500111.1C568 N570C568-Q572 VanDerWaalsContact CB-O 3.27Å; C568-Q572 WeakPolarHBondContact CB-O 3.26Å; C568-Q572 PolarHBondContact N-O 3.11Å; N570-Q572 PolarHBondContact ND2-OE1 3.06Å; N570-Q572 WeakPolarHBondContact OD1-CB 3.02Å; N570-Q572 PolarHBondContact OD1-N 3.44Å; N570-Q572 VanDerWaalsContact OD1-N 3.12Å
573Q78.2Confident78.7Confident141 Ų14179.7 Ų79.766%0.65943%0.433SS*.BIsolated β-bridgetrans-77.9143.1168.6-68.8-174.1-69.100110.6
574A80.5Confident79Confident2 Ų278.1 Ų78.12%0.01743%0.426CS..PPolyproline II helixtrans-63.9143.3170.300000111.3L565 P566 C568 C595L565-A574 WeakPolarHBondContact CB-O 3.1Å; L565-A574 WeakPolarHBondContact CD1-O 3.39Å; P566-A574 HydrophobicContact CG-CB 4.13Å; P566-A574 WeakPolarHBondContact O-CB 3.25Å; P566-A574 PolarHBondContact O-N 2.93Å; C568-A574 VanDerWaalsContact SG-CA 3.58Å; C568-A574 PolarHBondContact SG-N 3.48Å; A574-C595 WeakPolarHBondContact CA-O 3.39Å
575I81.8Confident79.6Confident83 Ų8376.2 Ų76.243%0.42641%0.413SS..SBendtrans-78.6-20.4-175.858161.4000114P585 Y588 C595I575-P585 HydrophobicContact CD1-CG 3.52Å; I575-Y588 HydrophobicContact CB-CE1 4.3Å; I575-Y588 HydrophobicContact CD1-CD1 3.58Å; I575-Y588 HydrophobicContact CD1-CD2 3.9Å; I575-Y588 HydrophobicContact CD1-CE1 3.59Å; I575-Y588 HydrophobicContact CD1-CE2 3.92Å; I575-Y588 HydrophobicContact CD1-CG 3.76Å; I575-Y588 HydrophobicContact CG1-CD1 3.67Å; I575-Y588 HydrophobicContact CG1-CE1 3.71Å; I575-Y588 HydrophobicContact CG1-CG 4.29Å; I575-Y588 HydrophobicContact CG2-CD1 4.42Å; I575-Y588 HydrophobicContact CG2-CE1 3.62Å; I575-C595 HydrophobicContact CD1-CB 4.48Å; I575-C595 HydrophobicContact CG1-CB 3.85Å; I575-C595 WeakPolarHBondContact CG1-O 3.33Å; I575-C595 PolarHBondContact N-O 3.05Å
576R79.8Confident79.8Confident129 Ų12977 Ų7749%0.48743%0.429SS..SBendtrans-162164.6173.566.7178.2-60.7-177.317.5109.7Q583 G594 C595R576-Q583 WeakPolarHBondContact CD-O 2.99Å; R576-Q583 PolarHBondContact NH1-O 2.9Å; R576-G594 CarbonylContact O-C 3.4Å; R576-G594 WeakPolarHBondContact O-CA 3.39Å; R576-C595 HydrophobicContact CG-CB 3.78Å; R576-C595 WeakPolarHBondContact CG-SG 3.2Å; R576-C595 PolarHBondContact O-N 2.88Å
577L81.2Confident79.6Confident64 Ų6483 Ų8334%0.33546%0.455SS..BIsolated β-bridgetrans-74.5153.6167.4-64.1170.3000112.2I563 L565 P566 G593I563-L577 HydrophobicContact CB-CD1 3.82Å; I563-L577 HydrophobicContact CD1-CD1 3.77Å; I563-L577 HydrophobicContact CG1-CD1 4.4Å; I563-L577 HydrophobicContact CG2-CD1 3.62Å; L565-L577 HydrophobicContact CD2-CD2 4.46Å; L565-L577 HydrophobicContact CD2-CG 4.2Å; P566-L577 HydrophobicContact CG-CD2 4.49Å; L577-G593 WeakPolarHBondContact CA-O 3.46Å
578C81.1Confident79.8Confident3 Ų382.3 Ų82.32%0.0244%0.442CS..  trans-154.5153.6177.158.80000112.1Q583 C590 G593 G594 C595C578-Q583 HydrophobicContact CB-CB 4.11Å; C578-C590 HydrophobicContact CB-CB 3.94Å; C578-C590 WeakPolarHBondContact CB-SG 3.18Å; C578-C590 PolarHBondContact O-SG 3.17Å; C578-C590 WeakPolarHBondContact SG-CA 3.42Å; C578-C590 WeakPolarHBondContact SG-CB 3.14Å; C578-C590 CovalentContact SG-SG 2.04Å; C578-C590 PolarHBondContact SG-SG 3.42Å; C578-G593 PolarHBondContact N-O 2.91Å; C578-G593 CarbonylContact O-C 3.48Å; C578-G593 WeakPolarHBondContact O-CA 3.46Å; C578-G594 PolarHBondContact SG-O 3.17Å; C578-C595 PolarHBondContact SG-N 3.13Å
579N83.9Confident80Confident156 Ų15683.4 Ų83.483%0.83445%0.45SS*.SBendtrans-112.6-22.3169.5-58-19.5000111.3
580S84.8Confident80.3Confident42 Ų4280.2 Ų80.229%0.29443%0.43SS..SBendtrans-136.6161.617379.80000111.9E582 Q583S580-E582 PolarHBondContact O-N 3.38Å; S580-E582 PolarHBondContact OG-N 3.21Å; S580-Q583 PolarHBondContact O-N 2.83Å
581N78.8Confident80.6Confident99 Ų9978.5 Ų78.553%0.52942%0.419SS..G310 helixtrans-60.9-26.8175.5-73.3-29.9000113.2Q583 C584 C590N581-Q583 PolarHBondContact O-N 2.82Å; N581-C584 WeakPolarHBondContact O-CB 3.47Å; N581-C584 PolarHBondContact O-N 3.17Å; N581-C584 VanDerWaalsContact O-N 3.1Å; N581-C590 WeakPolarHBondContact OD1-CB 3.25Å; N581-C590 PolarHBondContact OD1-N 2.61Å
582E83.1Confident80.7Confident181 Ų18181.6 Ų81.685%0.84642%0.422SS*.G310 helixtrans-68.9-18.9-178.5-57.4172.214800112.8S580 C584S580-E582 PolarHBondContact O-N 3.38Å; S580-E582 PolarHBondContact OG-N 3.21Å; E582-C584 VanDerWaalsContact C-N 3.29Å
583Q80.9Confident80.6Confident72 Ų7278 Ų7834%0.33641%0.414SS..G310 helixtrans-82.7-8.9175.4-62.5175.2-72.200112.5R576 C578 S580 N581R576-Q583 WeakPolarHBondContact CD-O 2.99Å; R576-Q583 PolarHBondContact NH1-O 2.9Å; C578-Q583 HydrophobicContact CB-CB 4.11Å; S580-Q583 PolarHBondContact O-N 2.83Å; N581-Q583 PolarHBondContact O-N 2.82Å
584C79.3Confident80.8Confident17 Ų1771.3 Ų71.312%0.11538%0.383CS..SBendtrans-93142.6177.3-59.10000111.5N581 E582 C595N581-C584 WeakPolarHBondContact O-CB 3.47Å; N581-C584 PolarHBondContact O-N 3.17Å; N581-C584 VanDerWaalsContact O-N 3.1Å; E582-C584 VanDerWaalsContact C-N 3.29Å; C584-C595 WeakPolarHBondContact CA-SG 3.02Å; C584-C595 HydrophobicContact CB-CB 3.81Å; C584-C595 WeakPolarHBondContact CB-SG 3.46Å; C584-C595 WeakPolarHBondContact SG-CA 3.38Å; C584-C595 WeakPolarHBondContact SG-CB 3.42Å; C584-C595 CovalentContact SG-SG 2.04Å; C584-C595 PolarHBondContact SG-SG 3.25Å
585P81.4Confident81.1Confident62 Ų6271.2 Ų71.240%0.40338%0.382SS..PPolyproline II helixtrans-64.7165.1168.829.9-34000110.5I575 Y588I575-P585 HydrophobicContact CD1-CG 3.52Å; P585-Y588 HydrophobicContact CG-CD2 3.84Å; P585-Y588 HydrophobicContact CG-CE2 4.5Å; P585-Y588 HydrophobicContact CG-CG 4.26Å; P585-Y588 PolarHBondContact O-N 3.04Å; P585-Y588 VanDerWaalsContact O-N 3.15Å
586A75.6Confident81.2Confident81 Ų8167.4 Ų67.467%0.66936%0.363SS*.THydrogen-bonded Turntrans-52.3147.9175.100000111.6Y588A586-Y588 WeakPolarHBondContact O-CD2 3.42Å; A586-Y588 PolarHBondContact O-N 2.91Å
587E72.8Confident81.2Confident158 Ų15863 Ų6374%0.73835%0.351SS*.THydrogen-bonded Turntrans73.7-9.5-173.7-52.9172.9-176.500115.4S598E587-S598 PolarHBondContact O-N 2.87Å; E587-S598 PolarHBondContact O-OG 2.03Å
588Y82.9Confident80.5Confident75 Ų7561 Ų6129%0.29434%0.342SS..EExtended strand (participates in β ladder)trans-104.6153173.3-65.4-103.4000111.4I575 P585 A586 C596 P597I575-Y588 HydrophobicContact CB-CE1 4.3Å; I575-Y588 HydrophobicContact CD1-CD1 3.58Å; I575-Y588 HydrophobicContact CD1-CD2 3.9Å; I575-Y588 HydrophobicContact CD1-CE1 3.59Å; I575-Y588 HydrophobicContact CD1-CE2 3.92Å; I575-Y588 HydrophobicContact CD1-CG 3.76Å; I575-Y588 HydrophobicContact CG1-CD1 3.67Å; I575-Y588 HydrophobicContact CG1-CE1 3.71Å; I575-Y588 HydrophobicContact CG1-CG 4.29Å; I575-Y588 HydrophobicContact CG2-CD1 4.42Å; I575-Y588 HydrophobicContact CG2-CE1 3.62Å; P585-Y588 HydrophobicContact CG-CD2 3.84Å; P585-Y588 HydrophobicContact CG-CE2 4.5Å; P585-Y588 HydrophobicContact CG-CG 4.26Å; P585-Y588 PolarHBondContact O-N 3.04Å; P585-Y588 VanDerWaalsContact O-N 3.15Å; A586-Y588 WeakPolarHBondContact O-CD2 3.42Å; A586-Y588 PolarHBondContact O-N 2.91Å; Y588-C596 CarbonylContact C-O 3.57Å; Y588-C596 VanDerWaalsContact CA-O 3.24Å; Y588-C596 WeakPolarHBondContact CA-O 3.47Å; Y588-C596 VanDerWaalsContact CD1-C 3.46Å; Y588-P597 HydrophobicContact CD1-CG 4.23Å; Y588-P597 HydrophobicContact CE1-CB 4.47Å; Y588-P597 HydrophobicContact CE1-CG 3.74Å
589S82.8Confident79.7Confident29 Ų2965 Ų6520%0.20337%0.368CS..EExtended strand (participates in β ladder)trans-135.8152174.2-62.70000110M591 C596 S598S589-M591 PolarHBondContact O-N 3.08Å; S589-C596 PolarHBondContact N-O 2.93Å; S589-C596 PolarHBondContact O-N 2.99Å; S589-S598 PolarHBondContact OG-OG 2.91Å
590C83.6Confident78.7Confident31 Ų3162.2 Ų62.221%0.20935%0.352CS..EExtended strand (participates in β ladder)trans-79111.6-178-164.40000110.5C578 N581C578-C590 HydrophobicContact CB-CB 3.94Å; C578-C590 WeakPolarHBondContact CB-SG 3.18Å; C578-C590 PolarHBondContact O-SG 3.17Å; C578-C590 WeakPolarHBondContact SG-CA 3.42Å; C578-C590 WeakPolarHBondContact SG-CB 3.14Å; C578-C590 CovalentContact SG-SG 2.04Å; C578-C590 PolarHBondContact SG-SG 3.42Å; N581-C590 WeakPolarHBondContact OD1-CB 3.25Å; N581-C590 PolarHBondContact OD1-N 2.61Å
591M82Confident77.9Confident55 Ų5561.5 Ų61.527%0.27135%0.347SS..EExtended strand (participates in β ladder)trans-133.8129.6-178.2-57.9-167.3173.800109.1P569 S589 G593 G594 C596 P599P569-M591 HydrophobicContact CG-SD 4.21Å; S589-M591 PolarHBondContact O-N 3.08Å; M591-G593 PolarHBondContact O-N 3.28Å; M591-G593 VanDerWaalsContact O-N 3.11Å; M591-G594 PolarHBondContact N-O 3Å; M591-G594 PolarHBondContact O-N 3.47Å; M591-C596 HydrophobicContact CB-CB 4.1Å; M591-C596 HydrophobicContact CG-CB 4.31Å; M591-C596 HydrophobicContact SD-CB 4.43Å; M591-P599 HydrophobicContact CE-CG 3.97Å
592N79Confident77.8Confident125 Ų12561.5 Ų61.567%0.66835%0.351SS*.THydrogen-bonded Turntrans5132.3-176.6-58.8-19.4000114.2P566 G594P566-N592 WeakPolarHBondContact CG-O 3.18Å; N592-G594 VanDerWaalsContact C-N 3.34Å
593G79.2Confident77.5Confident34 Ų3453.2 Ų53.235%0.35131%0.312SS..THydrogen-bonded Turntrans80.75.5-177.900000115.4L577 C578 M591L577-G593 WeakPolarHBondContact CA-O 3.46Å; C578-G593 PolarHBondContact N-O 2.91Å; C578-G593 CarbonylContact O-C 3.48Å; C578-G593 WeakPolarHBondContact O-CA 3.46Å; M591-G593 PolarHBondContact O-N 3.28Å; M591-G593 VanDerWaalsContact O-N 3.11Å
594G83Confident77.4Confident0 Ų054.6 Ų54.60%033%0.328CS..EExtended strand (participates in β ladder)trans-125.1147.4177.900000113.4R576 C578 M591 N592 C596R576-G594 CarbonylContact O-C 3.4Å; R576-G594 WeakPolarHBondContact O-CA 3.39Å; C578-G594 PolarHBondContact SG-O 3.17Å; M591-G594 PolarHBondContact N-O 3Å; M591-G594 PolarHBondContact O-N 3.47Å; N592-G594 VanDerWaalsContact C-N 3.34Å; G594-C596 PolarHBondContact O-N 3.28Å; G594-C596 VanDerWaalsContact O-N 3.1Å
595C85.5Confident77.3Confident0 Ų058.4 Ų58.40%035%0.347CS..EExtended strand (participates in β ladder)trans-72.5102.5170.3-67.50000109.3A574 I575 R576 C578 C584A574-C595 WeakPolarHBondContact CA-O 3.39Å; I575-C595 HydrophobicContact CD1-CB 4.48Å; I575-C595 HydrophobicContact CG1-CB 3.85Å; I575-C595 WeakPolarHBondContact CG1-O 3.33Å; I575-C595 PolarHBondContact N-O 3.05Å; R576-C595 HydrophobicContact CG-CB 3.78Å; R576-C595 WeakPolarHBondContact CG-SG 3.2Å; R576-C595 PolarHBondContact O-N 2.88Å; C578-C595 PolarHBondContact SG-N 3.13Å; C584-C595 WeakPolarHBondContact CA-SG 3.02Å; C584-C595 HydrophobicContact CB-CB 3.81Å; C584-C595 WeakPolarHBondContact CB-SG 3.46Å; C584-C595 WeakPolarHBondContact SG-CA 3.38Å; C584-C595 WeakPolarHBondContact SG-CB 3.42Å; C584-C595 CovalentContact SG-SG 2.04Å; C584-C595 PolarHBondContact SG-SG 3.25Å
596C83.9Confident77.1Confident2 Ų258 Ų581%0.01435%0.354CS..EExtended strand (participates in β ladder)trans-104148.4179-69.60000110.1C568 Y588 S589 M591 G594 S598C568-C596 WeakPolarHBondContact CA-SG 3.34Å; C568-C596 HydrophobicContact CB-CB 3.67Å; C568-C596 WeakPolarHBondContact CB-SG 3.42Å; C568-C596 WeakPolarHBondContact SG-CA 3.24Å; C568-C596 WeakPolarHBondContact SG-CB 3.46Å; C568-C596 CovalentContact SG-SG 2.03Å; C568-C596 PolarHBondContact SG-SG 2.9Å; Y588-C596 CarbonylContact C-O 3.57Å; Y588-C596 VanDerWaalsContact CA-O 3.24Å; Y588-C596 WeakPolarHBondContact CA-O 3.47Å; Y588-C596 VanDerWaalsContact CD1-C 3.46Å; S589-C596 PolarHBondContact N-O 2.93Å; S589-C596 PolarHBondContact O-N 2.99Å; M591-C596 HydrophobicContact CB-CB 4.1Å; M591-C596 HydrophobicContact CG-CB 4.31Å; M591-C596 HydrophobicContact SD-CB 4.43Å; G594-C596 PolarHBondContact O-N 3.28Å; G594-C596 VanDerWaalsContact O-N 3.1Å; C596-S598 PolarHBondContact O-N 2.79Å
597P79.7Confident77.3Confident37 Ų3759.4 Ų59.424%0.2435%0.347CS..EExtended strand (participates in β ladder)trans-53.8129.6170.7-24.134.5000109.6Y588Y588-P597 HydrophobicContact CD1-CG 4.23Å; Y588-P597 HydrophobicContact CE1-CB 4.47Å; Y588-P597 HydrophobicContact CE1-CG 3.74Å
598S68.1Low77.5Confident21 Ų2155.9 Ų55.915%0.14734%0.337CS..PPolyproline II helixtrans-57.9124.9177.1-60.10000108.7E587 S589 C596 I600E587-S598 PolarHBondContact O-N 2.87Å; E587-S598 PolarHBondContact O-OG 2.03Å; S589-S598 PolarHBondContact OG-OG 2.91Å; C596-S598 PolarHBondContact O-N 2.79Å; S598-I600 PolarHBondContact O-N 3.34Å
599P63Low77.1Confident88 Ų8852.6 Ų52.657%0.57133%0.325SS*.  trans-61.9113.6-177.524.4-33000108.9M591 P601M591-P599 HydrophobicContact CE-CG 3.97Å; P599-P601 VanDerWaalsContact O-CD 3.23Å; P599-P601 WeakPolarHBondContact O-CD 3.46Å
600I64.3Low76.9Confident98 Ų9855.8 Ų55.850%0.50334%0.34SS..PPolyproline II helixtrans-62117.2-178.2-63177.1000108S598 T602 P608 A609S598-I600 PolarHBondContact O-N 3.34Å; I600-T602 PolarHBondContact O-N 3.42Å; I600-P608 HydrophobicContact CG2-CB 3.84Å; I600-A609 HydrophobicContact CG2-CB 4.04Å; I600-A609 WeakPolarHBondContact CG2-O 3.49Å
601P68Low76.6Confident27 Ų2756.9 Ų56.918%0.17535%0.347CS..PPolyproline II helixtrans-64.2134.1-175.2-25.737000111.5P599 C603 A609 T612P599-P601 VanDerWaalsContact O-CD 3.23Å; P599-P601 WeakPolarHBondContact O-CD 3.46Å; P601-C603 PolarHBondContact O-N 2.86Å; P601-A609 WeakPolarHBondContact O-CB 3.24Å; P601-A609 PolarHBondContact O-N 3.01Å; P601-T612 HydrophobicContact CG-CG2 4.31Å
602T75.7Confident76.4Confident99 Ų9956.7 Ų56.761%0.60735%0.349SS*.BIsolated β-bridgetrans-73.6125.7174-44.50000109.8I600I600-T602 PolarHBondContact O-N 3.42Å
603C77.7Confident76.5Confident6 Ų651.6 Ų51.64%0.04132%0.323CS..PPolyproline II helixtrans-74.4160.6179-65.10000112.2P601 N605 G606 Q607 A609 C631P601-C603 PolarHBondContact O-N 2.86Å; C603-N605 WeakPolarHBondContact CB-OD1 3.49Å; C603-N605 PolarHBondContact O-N 3.45Å; C603-G606 PolarHBondContact O-N 3.33Å; C603-Q607 VanDerWaalsContact CB-O 3.29Å; C603-Q607 WeakPolarHBondContact CB-O 3.26Å; C603-Q607 PolarHBondContact N-O 2.93Å; C603-A609 VanDerWaalsContact SG-CA 3.58Å; C603-C631 WeakPolarHBondContact CA-SG 3.03Å; C603-C631 HydrophobicContact CB-CB 3.72Å; C603-C631 WeakPolarHBondContact CB-SG 3.3Å; C603-C631 WeakPolarHBondContact SG-CA 3.24Å; C603-C631 WeakPolarHBondContact SG-CB 3.32Å; C603-C631 CovalentContact SG-SG 2.03Å; C603-C631 PolarHBondContact SG-SG 2.85Å
604P78.5Confident76.4Confident102 Ų10252 Ų5266%0.66233%0.327SS*.THydrogen-bonded Turntrans-59.5-17.6-179.5-25.434.9000115.2I626P604-I626 HydrophobicContact CG-CD1 4.42Å; P604-I626 HydrophobicContact CG-CG2 3.8Å
605N76.9Confident75.8Confident96 Ų9657.6 Ų57.651%0.51337%0.374SS..THydrogen-bonded Turntrans-91.88.5174.766.3-9000113.7C603 Q607C603-N605 WeakPolarHBondContact CB-OD1 3.49Å; C603-N605 PolarHBondContact O-N 3.45Å; N605-Q607 VanDerWaalsContact C-N 3.26Å; N605-Q607 PolarHBondContact O-N 2.89Å; N605-Q607 WeakPolarHBondContact OD1-CB 3.37Å; N605-Q607 PolarHBondContact OD1-N 2.03Å; N605-Q607 VanDerWaalsContact OD1-N 3.17Å
606G76.6Confident75.4Confident53 Ų5361.3 Ų61.355%0.54641%0.412SS..SBendtrans77.8-3-178.900000115.6C603C603-G606 PolarHBondContact O-N 3.33Å
607Q79.8Confident75Confident112 Ų11266.8 Ų66.852%0.52344%0.436SS..PPolyproline II helixtrans-77.5151.1174.1-65.2-64.4-66.200111.1C603 N605C603-Q607 VanDerWaalsContact CB-O 3.29Å; C603-Q607 WeakPolarHBondContact CB-O 3.26Å; C603-Q607 PolarHBondContact N-O 2.93Å; N605-Q607 VanDerWaalsContact C-N 3.26Å; N605-Q607 PolarHBondContact O-N 2.89Å; N605-Q607 WeakPolarHBondContact OD1-CB 3.37Å; N605-Q607 PolarHBondContact OD1-N 2.03Å; N605-Q607 VanDerWaalsContact OD1-N 3.17Å
608P76.5Confident75.1Confident84 Ų8470.7 Ų70.755%0.54546%0.461SS..BIsolated β-bridgetrans-64.9142.616429.1-33.7000110.4I600I600-P608 HydrophobicContact CG2-CB 3.84Å
609A74.8Confident75.7Confident5 Ų571.1 Ų71.14%0.04146%0.463CS..PPolyproline II helixtrans-61.7155.1168.600000112I600 P601 C603 C630I600-A609 HydrophobicContact CG2-CB 4.04Å; I600-A609 WeakPolarHBondContact CG2-O 3.49Å; P601-A609 WeakPolarHBondContact O-CB 3.24Å; P601-A609 PolarHBondContact O-N 3.01Å; C603-A609 VanDerWaalsContact SG-CA 3.58Å; A609-C630 CarbonylContact C-O 3.48Å; A609-C630 WeakPolarHBondContact CA-O 3.39Å; A609-C630 WeakPolarHBondContact CB-O 3.31Å
610L80Confident76.5Confident97 Ų9769.7 Ų69.751%0.50845%0.454SS..SBendtrans-70.1-35.6177.4179.159.3000112.4P620 Y623 C630L610-P620 HydrophobicContact CD2-CG 3.59Å; L610-Y623 HydrophobicContact CB-CD1 3.9Å; L610-Y623 HydrophobicContact CB-CE1 3.73Å; L610-Y623 HydrophobicContact CD2-CD1 4.17Å; L610-Y623 HydrophobicContact CD2-CD2 3.94Å; L610-Y623 HydrophobicContact CD2-CE1 3.89Å; L610-Y623 HydrophobicContact CD2-CE2 3.65Å; L610-Y623 HydrophobicContact CD2-CG 4.21Å; L610-Y623 HydrophobicContact CG-CE1 4.42Å; L610-C630 HydrophobicContact CB-CB 4.44Å; L610-C630 PolarHBondContact N-O 3.22Å
611C75.7Confident77.2Confident53 Ų5371.1 Ų71.136%0.35846%0.462SS..SBendtrans-164.4175.4176.9560000110.1G629 C630C611-G629 WeakPolarHBondContact O-CA 3.34Å; C611-C630 PolarHBondContact O-N 3.11Å; C611-C630 PolarHBondContact SG-SG 2.8Å
612T78.5Confident77.5Confident51 Ų5171.9 Ų71.931%0.31348%0.475SS..BIsolated β-bridgetrans-86.4146.8173.749.40000112.3P601 G628P601-T612 HydrophobicContact CG-CG2 4.31Å; T612-G628 CarbonylContact C-O 3.48Å; T612-G628 VanDerWaalsContact CA-O 3.32Å; T612-G628 WeakPolarHBondContact CA-O 3.42Å
613C80.7Confident77.9Confident18 Ų1870.9 Ų70.912%0.12246%0.46CS..  trans-135.9158.2-17558.30000113.1K617 C619 C625 G628 G629 C630C613-K617 WeakPolarHBondContact CA-O 3.28Å; C613-K617 WeakPolarHBondContact CB-O 3.19Å; C613-C619 VanDerWaalsContact CB-SG 3.59Å; C613-C625 HydrophobicContact CB-CB 3.81Å; C613-C625 WeakPolarHBondContact CB-SG 3.35Å; C613-C625 WeakPolarHBondContact SG-CA 3.46Å; C613-C625 WeakPolarHBondContact SG-CB 3.48Å; C613-C625 CovalentContact SG-SG 2.03Å; C613-C625 PolarHBondContact SG-SG 2.92Å; C613-G628 PolarHBondContact N-O 2.82Å; C613-G628 PolarHBondContact SG-O 3.46Å; C613-G629 PolarHBondContact SG-N 2.87Å; C613-C630 VanDerWaalsContact CB-SG 3.58Å
614G78.4Confident78.1Confident43 Ų4374.4 Ų74.444%0.44348%0.479SS..BIsolated β-bridgetrans168.6-165.4-179.300000111.8G616 K617G614-G616 PolarHBondContact O-N 3.34Å; G614-G616 VanDerWaalsContact O-N 3.08Å; G614-K617 PolarHBondContact N-O 3.34Å; G614-K617 VanDerWaalsContact N-O 3.13Å; G614-K617 CarbonylContact O-C 3.59Å; G614-K617 PolarHBondContact O-N 2.67Å
615A70.4Confident78.3Confident118 Ų11873 Ų7398%0.97547%0.47SS*.THydrogen-bonded Turntrans-58.1115.5174.500000110.4
616G75.7Confident78.5Confident78 Ų7870.9 Ų70.980%0.80446%0.458SS*.THydrogen-bonded Turntrans89.9-5.6-175.800000116.1G614G614-G616 PolarHBondContact O-N 3.34Å; G614-G616 VanDerWaalsContact O-N 3.08Å
617K76.5Confident78.6Confident117 Ų11775.1 Ų75.151%0.50947%0.469SS..BIsolated β-bridgetrans-128.188.5171.8-72.5-163.4176.8-171.70111.1C613 G614C613-K617 WeakPolarHBondContact CA-O 3.28Å; C613-K617 WeakPolarHBondContact CB-O 3.19Å; G614-K617 PolarHBondContact N-O 3.34Å; G614-K617 VanDerWaalsContact N-O 3.13Å; G614-K617 CarbonylContact O-C 3.59Å; G614-K617 PolarHBondContact O-N 2.67Å
618P82Confident78.6Confident119 Ų11971.3 Ų71.377%0.77346%0.459SS*.PPolyproline II helixtrans-72.6154.8172.732.3-34.8000111
619C79.7Confident78.9Confident29 Ų2967.3 Ų67.320%0.19643%0.433CS..PPolyproline II helixtrans-77.9152.2174.2-66.50000112.2C613 Y623 C630C613-C619 VanDerWaalsContact CB-SG 3.59Å; C619-Y623 WeakPolarHBondContact CB-O 3.29Å; C619-C630 WeakPolarHBondContact CA-SG 3Å; C619-C630 HydrophobicContact CB-CB 3.81Å; C619-C630 WeakPolarHBondContact CB-SG 3.43Å; C619-C630 WeakPolarHBondContact SG-CA 3.27Å; C619-C630 WeakPolarHBondContact SG-CB 3.34Å; C619-C630 CovalentContact SG-SG 2.04Å; C619-C630 PolarHBondContact SG-SG 2.79Å
620P80.7Confident79.4Confident58 Ų5867 Ų6738%0.37743%0.431SS..PPolyproline II helixtrans-66.3158.8170.329.2-34.3000111.3L610 G622 Y623L610-P620 HydrophobicContact CD2-CG 3.59Å; P620-G622 PolarHBondContact O-N 3.05Å; P620-Y623 HydrophobicContact CG-CD2 4.02Å; P620-Y623 HydrophobicContact CG-CG 4.42Å; P620-Y623 PolarHBondContact O-N 2.86Å
621L78Confident79.6Confident129 Ų12962.5 Ų62.568%0.67541%0.408SS*.THydrogen-bonded Turntrans-51.5131.7-179.8-73.8164.8000111.8Y649L621-Y649 HydrophobicContact CD2-CD2 3.88Å; L621-Y649 HydrophobicContact CD2-CE2 3.58Å
622G74.6Confident79.7Confident42 Ų4262.4 Ų62.443%0.43341%0.407SS..THydrogen-bonded Turntrans92.2-6.4-175.700000115.2P620 A633P620-G622 PolarHBondContact O-N 3.05Å; G622-A633 WeakPolarHBondContact O-CB 3.22Å; G622-A633 PolarHBondContact O-N 3.21Å
623Y83.6Confident79.1Confident79 Ų7961.2 Ų61.231%0.3140%0.402SS..EExtended strand (participates in β ladder)trans-118.6134.8-180-64.6-102.3000111.6L610 C619 P620 C630 C631 P632L610-Y623 HydrophobicContact CB-CD1 3.9Å; L610-Y623 HydrophobicContact CB-CE1 3.73Å; L610-Y623 HydrophobicContact CD2-CD1 4.17Å; L610-Y623 HydrophobicContact CD2-CD2 3.94Å; L610-Y623 HydrophobicContact CD2-CE1 3.89Å; L610-Y623 HydrophobicContact CD2-CE2 3.65Å; L610-Y623 HydrophobicContact CD2-CG 4.21Å; L610-Y623 HydrophobicContact CG-CE1 4.42Å; C619-Y623 WeakPolarHBondContact CB-O 3.29Å; P620-Y623 HydrophobicContact CG-CD2 4.02Å; P620-Y623 HydrophobicContact CG-CG 4.42Å; P620-Y623 PolarHBondContact O-N 2.86Å; Y623-C630 WeakPolarHBondContact CD1-O 3.34Å; Y623-C631 CarbonylContact C-O 3.49Å; Y623-C631 VanDerWaalsContact CA-O 3.23Å; Y623-C631 WeakPolarHBondContact CA-O 3.06Å; Y623-P632 HydrophobicContact CD1-CG 4.29Å; Y623-P632 HydrophobicContact CE1-CB 4.38Å; Y623-P632 HydrophobicContact CE1-CG 3.86Å
624N82.3Confident78.2Confident80 Ų8064.9 Ų64.943%0.42843%0.425SS..EExtended strand (participates in β ladder)trans-103.9145.2174.7-84.1-27.3000110.6I626 C631 A633N624-I626 HydrophobicContact CB-CG1 4.36Å; N624-I626 PolarHBondContact O-N 3.19Å; N624-C631 PolarHBondContact N-O 3.24Å; N624-C631 PolarHBondContact O-N 2.04Å; N624-A633 HydrophobicContact CB-CB 4.37Å; N624-A633 WeakPolarHBondContact ND2-CB 3.04Å
625C82.9Confident77.3Confident71 Ų7166.8 Ų66.848%0.4843%0.43SS..EExtended strand (participates in β ladder)trans-77.2108.6175-170.10000110.3C613 G629C613-C625 HydrophobicContact CB-CB 3.81Å; C613-C625 WeakPolarHBondContact CB-SG 3.35Å; C613-C625 WeakPolarHBondContact SG-CA 3.46Å; C613-C625 WeakPolarHBondContact SG-CB 3.48Å; C613-C625 CovalentContact SG-SG 2.03Å; C613-C625 PolarHBondContact SG-SG 2.92Å; C625-G629 WeakPolarHBondContact CA-O 3.47Å
626I82.2Confident76.7Confident52 Ų5263.2 Ų63.227%0.26740%0.397SS..EExtended strand (participates in β ladder)trans-126.7124.7179.8-55178.9000107.9P604 N624 G628 G629 C631P604-I626 HydrophobicContact CG-CD1 4.42Å; P604-I626 HydrophobicContact CG-CG2 3.8Å; N624-I626 HydrophobicContact CB-CG1 4.36Å; N624-I626 PolarHBondContact O-N 3.19Å; I626-G628 PolarHBondContact O-N 3.2Å; I626-G628 VanDerWaalsContact O-N 3.09Å; I626-G629 PolarHBondContact N-O 3.47Å; I626-G629 PolarHBondContact O-N 2.83Å; I626-G629 VanDerWaalsContact O-O 3.13Å; I626-C631 HydrophobicContact CB-CB 4.25Å; I626-C631 HydrophobicContact CD1-CB 3.98Å; I626-C631 HydrophobicContact CG1-CB 4.25Å
627N78.7Confident76.2Confident142 Ų14264.3 Ų64.376%0.75939%0.388SS*.THydrogen-bonded Turntrans50.433.4-178.2-60.5-20.9000114.3G629N627-G629 VanDerWaalsContact C-N 3.33Å
628G79.2Confident75.9Confident32 Ų3259 Ų5933%0.3337%0.365SS..THydrogen-bonded Turntrans80.34.1-178.100000115.4T612 C613 I626T612-G628 CarbonylContact C-O 3.48Å; T612-G628 VanDerWaalsContact CA-O 3.32Å; T612-G628 WeakPolarHBondContact CA-O 3.42Å; C613-G628 PolarHBondContact N-O 2.82Å; C613-G628 PolarHBondContact SG-O 3.46Å; I626-G628 PolarHBondContact O-N 3.2Å; I626-G628 VanDerWaalsContact O-N 3.09Å
629G81.9Confident75.3Confident0 Ų057.7 Ų57.70%036%0.357CS..EExtended strand (participates in β ladder)trans-113.2142.7173.500000112.9C611 C613 C625 I626 N627 C631C611-G629 WeakPolarHBondContact O-CA 3.34Å; C613-G629 PolarHBondContact SG-N 2.87Å; C625-G629 WeakPolarHBondContact CA-O 3.47Å; I626-G629 PolarHBondContact N-O 3.47Å; I626-G629 PolarHBondContact O-N 2.83Å; I626-G629 VanDerWaalsContact O-O 3.13Å; N627-G629 VanDerWaalsContact C-N 3.33Å; G629-C631 PolarHBondContact O-N 2.03Å; G629-C631 VanDerWaalsContact O-N 3.1Å
630C84.9Confident74.7Confident0 Ų059.3 Ų59.30%038%0.378CS..EExtended strand (participates in β ladder)trans-74.394.8168.8-67.80000110.3A609 L610 C611 C613 C619 Y623A609-C630 CarbonylContact C-O 3.48Å; A609-C630 WeakPolarHBondContact CA-O 3.39Å; A609-C630 WeakPolarHBondContact CB-O 3.31Å; L610-C630 HydrophobicContact CB-CB 4.44Å; L610-C630 PolarHBondContact N-O 3.22Å; C611-C630 PolarHBondContact O-N 3.11Å; C611-C630 PolarHBondContact SG-SG 2.8Å; C613-C630 VanDerWaalsContact CB-SG 3.58Å; C619-C630 WeakPolarHBondContact CA-SG 3Å; C619-C630 HydrophobicContact CB-CB 3.81Å; C619-C630 WeakPolarHBondContact CB-SG 3.43Å; C619-C630 WeakPolarHBondContact SG-CA 3.27Å; C619-C630 WeakPolarHBondContact SG-CB 3.34Å; C619-C630 CovalentContact SG-SG 2.04Å; C619-C630 PolarHBondContact SG-SG 2.79Å; Y623-C630 WeakPolarHBondContact CD1-O 3.34Å
631C84.9Confident74.2Confident2 Ų259.3 Ų59.31%0.01439%0.389CS..EExtended strand (participates in β ladder)trans-93.8145.4-179.8-68.10000110.8C603 Y623 N624 I626 G629 A633C603-C631 WeakPolarHBondContact CA-SG 3.03Å; C603-C631 HydrophobicContact CB-CB 3.72Å; C603-C631 WeakPolarHBondContact CB-SG 3.3Å; C603-C631 WeakPolarHBondContact SG-CA 3.24Å; C603-C631 WeakPolarHBondContact SG-CB 3.32Å; C603-C631 CovalentContact SG-SG 2.03Å; C603-C631 PolarHBondContact SG-SG 2.85Å; Y623-C631 CarbonylContact C-O 3.49Å; Y623-C631 VanDerWaalsContact CA-O 3.23Å; Y623-C631 WeakPolarHBondContact CA-O 3.06Å; N624-C631 PolarHBondContact N-O 3.24Å; N624-C631 PolarHBondContact O-N 2.04Å; I626-C631 HydrophobicContact CB-CB 4.25Å; I626-C631 HydrophobicContact CD1-CB 3.98Å; I626-C631 HydrophobicContact CG1-CB 4.25Å; G629-C631 PolarHBondContact O-N 2.03Å; G629-C631 VanDerWaalsContact O-N 3.1Å; C631-A633 PolarHBondContact O-N 3.46Å; C631-A633 VanDerWaalsContact O-N 3.09Å
632P78.8Confident73.8Confident51 Ų5158.7 Ų58.733%0.33138%0.382SS..EExtended strand (participates in β ladder)trans-51.6122.2172.5-23.832.5000109.1Y623Y623-P632 HydrophobicContact CD1-CG 4.29Å; Y623-P632 HydrophobicContact CE1-CB 4.38Å; Y623-P632 HydrophobicContact CE1-CG 3.86Å
633A64.9Low73.5Confident26 Ų2661.5 Ų61.522%0.21539%0.391CS..PPolyproline II helixtrans-63.3132.7174.500000107.7G622 N624 C631G622-A633 WeakPolarHBondContact O-CB 3.22Å; G622-A633 PolarHBondContact O-N 3.21Å; N624-A633 HydrophobicContact CB-CB 4.37Å; N624-A633 WeakPolarHBondContact ND2-CB 3.04Å; C631-A633 PolarHBondContact O-N 3.46Å; C631-A633 VanDerWaalsContact O-N 3.09Å
634P62.8Low72.8Confident95 Ų9558.1 Ų58.162%0.61738%0.379SS*.PPolyproline II helixtrans-54.7130.1163.725.3-32.3000106.8P636P634-P636 VanDerWaalsContact O-N 3.08Å
635P58.1Low72.5Confident82 Ų8258.5 Ų58.553%0.53239%0.385SS..PPolyproline II helixtrans-57.9121.4-168.924.5-34.7000108V637 V643P635-V637 PolarHBondContact O-N 2.94Å; P635-V643 HydrophobicContact CB-CG1 3.76Å; P635-V643 HydrophobicContact CG-CG1 3.96Å
636P58.8Low71.9Confident43 Ų4357.1 Ų57.128%0.27938%0.376SS..PPolyproline II helixtrans-64.8129.2-155.120.1-30.3000110.3P634 A644 A664P634-P636 VanDerWaalsContact O-N 3.08Å; P636-A644 HydrophobicContact CG-CB 4.09Å; P636-A644 WeakPolarHBondContact O-CB 3.33Å; P636-A644 PolarHBondContact O-N 2.82Å; P636-A664 HydrophobicContact CB-CB 3.67Å; P636-A664 HydrophobicContact CG-CB 3.69Å
637V65.4Low71.4Confident102 Ų10256.5 Ų56.562%0.61838%0.378SS*.BIsolated β-bridgetrans-83.2124.2-172.9-167.30000108.6P635P635-V637 PolarHBondContact O-N 2.94Å
638C68.9Low71.2Confident6 Ų649.9 Ų49.94%0.04134%0.343CS..PPolyproline II helixtrans-64.3156.1175.6-63.40000111.1G640 G641 Q642 C666C638-G640 PolarHBondContact O-N 3.28Å; C638-G641 PolarHBondContact O-N 2.03Å; C638-Q642 HydrophobicContact CB-CB 4.38Å; C638-Q642 WeakPolarHBondContact CB-O 3.44Å; C638-Q642 PolarHBondContact N-O 2.86Å; C638-C666 WeakPolarHBondContact CA-SG 3.05Å; C638-C666 HydrophobicContact CB-CB 3.74Å; C638-C666 WeakPolarHBondContact CB-SG 3.35Å; C638-C666 WeakPolarHBondContact SG-CA 3.36Å; C638-C666 WeakPolarHBondContact SG-CB 2.97Å; C638-C666 CovalentContact SG-SG 2.03Å; C638-C666 PolarHBondContact SG-SG 2.85Å
639P70.1Confident70.9Confident91 Ų9155.2 Ų55.259%0.59135%0.354SS*.THydrogen-bonded Turntrans-54.3-24.8-178.5-28.736.2000115.2
640G66.2Low69.9Low62 Ų6259.4 Ų59.464%0.63940%0.397SS*.THydrogen-bonded Turntrans-90.118.4173.400000115.9C638 Q642C638-G640 PolarHBondContact O-N 3.28Å; G640-Q642 PolarHBondContact O-N 2.9Å
641G70.1Confident68.7Low59 Ų5962.2 Ų62.261%0.60843%0.427SS*.SBendtrans76.9-2.5178.500000115.9C638C638-G641 PolarHBondContact O-N 2.03Å
642Q70.3Confident67.4Low115 Ų11566.1 Ų66.154%0.53746%0.459SS..PPolyproline II helixtrans-77.6149.7178-67.2175-39.600111.6C638 G640C638-Q642 HydrophobicContact CB-CB 4.38Å; C638-Q642 WeakPolarHBondContact CB-O 3.44Å; C638-Q642 PolarHBondContact N-O 2.86Å; G640-Q642 PolarHBondContact O-N 2.9Å
643V69Low66.9Low101 Ų10169.8 Ų69.861%0.61247%0.472SS*.BIsolated β-bridgetrans-74.8126.2174.9-171.80000109.4P635P635-V643 HydrophobicContact CB-CG1 3.76Å; P635-V643 HydrophobicContact CG-CG1 3.96Å
644A67.8Low67.3Low8 Ų870.3 Ų70.37%0.06647%0.473CS..PPolyproline II helixtrans-69.3149.4175.200000112.2P636 A664 C665P636-A644 HydrophobicContact CG-CB 4.09Å; P636-A644 WeakPolarHBondContact O-CB 3.33Å; P636-A644 PolarHBondContact O-N 2.82Å; A644-A664 HydrophobicContact CB-CB 3.73Å; A644-C665 WeakPolarHBondContact CA-O 2.97Å; A644-C665 WeakPolarHBondContact CB-O 3.26Å
645V77.4Confident67.9Low89 Ų8968.6 Ų68.654%0.53946%0.462SS..SBendtrans-73.6-32.1-177.8173.10000112.3P655 F658 C665V645-P655 HydrophobicContact CG1-CG 4.1Å; V645-F658 HydrophobicContact CB-CD1 4.47Å; V645-F658 HydrophobicContact CB-CE1 4.37Å; V645-F658 HydrophobicContact CG2-CD1 3.9Å; V645-F658 HydrophobicContact CG2-CE1 3.36Å; V645-F658 HydrophobicContact CG2-CE2 4.17Å; V645-F658 HydrophobicContact CG2-CZ 3.53Å; V645-C665 PolarHBondContact N-O 2.83Å; V645-C665 VanDerWaalsContact N-O 3.12Å
646S70.7Confident68.8Low42 Ų4270.8 Ų70.829%0.29448%0.479SS..SBendtrans-159168.2177.864.90000110.9C665S646-C665 PolarHBondContact O-N 2.71Å; S646-C665 PolarHBondContact OG-SG 2.73Å
647A70.4Confident69.5Low39 Ų3971.6 Ų71.632%0.32250%0.495SS..BIsolated β-bridgetrans-73162.2159.800000110.7G663A647-G663 CarbonylContact C-O 3.52Å; A647-G663 VanDerWaalsContact CA-O 3.23Å; A647-G663 WeakPolarHBondContact CA-O 3.05Å
648C74.4Confident70.1Confident3 Ų370 Ų702%0.0248%0.48CS..  trans-149.4146.2174.256.80000112C660 G663 A664 C665C648-C660 HydrophobicContact CB-CB 3.88Å; C648-C660 WeakPolarHBondContact CB-SG 3.17Å; C648-C660 WeakPolarHBondContact SG-CA 3.3Å; C648-C660 WeakPolarHBondContact SG-CB 3.41Å; C648-C660 CovalentContact SG-SG 2.03Å; C648-C660 PolarHBondContact SG-SG 3.16Å; C648-G663 PolarHBondContact N-O 2.03Å; C648-G663 WeakPolarHBondContact O-CA 3.48Å; C648-A664 PolarHBondContact SG-N 3.26Å; C648-A664 VanDerWaalsContact SG-N 3.36Å; C648-C665 VanDerWaalsContact CB-SG 3.58Å
649Y73.4Confident70.4Confident144 Ų14473.2 Ų73.257%0.56550%0.496SS*.SBendtrans-127.9148.6174.9-68.1-97.3000109.2L621 G651L621-Y649 HydrophobicContact CD2-CD2 3.88Å; L621-Y649 HydrophobicContact CD2-CE2 3.58Å; Y649-G651 PolarHBondContact O-N 2.87Å
650G61.1Low70.7Confident87 Ų8770.6 Ų70.690%0.89748%0.479SS*.THydrogen-bonded Turntrans61.212.4174.600000116.4A652G650-A652 PolarHBondContact O-N 3.35Å
651G58.7Low71Confident60 Ų6069.8 Ų69.862%0.61946%0.46SS*.THydrogen-bonded Turntrans77.55.6176.100000116.8Y649Y649-G651 PolarHBondContact O-N 2.87Å
652A57.9Low71.1Confident84 Ų8474.9 Ų74.969%0.69447%0.473SS*.  trans-117.410.1-158.900000117.3G650G650-A652 PolarHBondContact O-N 3.35Å
653Q69.2Low71.3Confident128 Ų12871 Ų7160%0.59846%0.464SS*.  trans-135.518.5-166.7-69.6-178.6-52.200116.2
654C72.6Confident71.5Confident36 Ų3666.3 Ų66.324%0.24344%0.436CS..PPolyproline II helixtrans-88.4140.8176.3-63.30000112.5F658 C665C654-F658 HydrophobicContact CB-CB 4.04Å; C654-F658 WeakPolarHBondContact CB-O 3.44Å; C654-C665 WeakPolarHBondContact CA-SG 3.24Å; C654-C665 HydrophobicContact CB-CB 3.78Å; C654-C665 WeakPolarHBondContact CB-SG 3.48Å; C654-C665 WeakPolarHBondContact SG-CA 3.44Å; C654-C665 WeakPolarHBondContact SG-CB 3.33Å; C654-C665 CovalentContact SG-SG 2.04Å; C654-C665 PolarHBondContact SG-SG 2.84Å
655P76Confident72.1Confident60 Ų6065.9 Ų65.939%0.3943%0.433SS..PPolyproline II helixtrans-66156.5172.528-33.4000111.3V645 G657 F658V645-P655 HydrophobicContact CG1-CG 4.1Å; P655-G657 PolarHBondContact O-N 2.97Å; P655-F658 HydrophobicContact CG-CD2 3.97Å; P655-F658 HydrophobicContact CG-CG 4.47Å; P655-F658 WeakPolarHBondContact O-CB 3.25Å; P655-F658 PolarHBondContact O-N 3.26Å
656S77.2Confident72.1Confident128 Ų12861.7 Ų61.790%0.89541%0.407SS*.THydrogen-bonded Turntrans-50.9127.8-177.3-54.50000112.6
657G73.1Confident72.2Confident59 Ų5961.9 Ų61.961%0.60841%0.407SS*.THydrogen-bonded Turntrans98.3-7.4-174.900000114.8P655P655-G657 PolarHBondContact O-N 2.97Å
658F77.9Confident71.9Confident70 Ų7065.2 Ų65.231%0.30742%0.424SS..EExtended strand (participates in β ladder)trans-118.1134-180-61-98.3000111.6V645 C654 P655 C665 C666 P667V645-F658 HydrophobicContact CB-CD1 4.47Å; V645-F658 HydrophobicContact CB-CE1 4.37Å; V645-F658 HydrophobicContact CG2-CD1 3.9Å; V645-F658 HydrophobicContact CG2-CE1 3.36Å; V645-F658 HydrophobicContact CG2-CE2 4.17Å; V645-F658 HydrophobicContact CG2-CZ 3.53Å; C654-F658 HydrophobicContact CB-CB 4.04Å; C654-F658 WeakPolarHBondContact CB-O 3.44Å; P655-F658 HydrophobicContact CG-CD2 3.97Å; P655-F658 HydrophobicContact CG-CG 4.47Å; P655-F658 WeakPolarHBondContact O-CB 3.25Å; P655-F658 PolarHBondContact O-N 3.26Å; F658-C665 HydrophobicContact CB-CB 4.14Å; F658-C666 CarbonylContact C-O 3.49Å; F658-C666 VanDerWaalsContact CA-O 3.29Å; F658-C666 WeakPolarHBondContact CA-O 2.98Å; F658-P667 HydrophobicContact CE1-CB 4.46Å
659I75.5Confident71Confident73 Ų7367.9 Ų67.937%0.37444%0.441SS..EExtended strand (participates in β ladder)trans-98.7145.3171.9178.8170.1000109.8L661 C666 T668I659-L661 HydrophobicContact CD1-CD2 4.22Å; I659-L661 HydrophobicContact CG1-CD2 4.36Å; I659-L661 HydrophobicContact CG1-CG 4.22Å; I659-L661 HydrophobicContact CG2-CD1 3.73Å; I659-L661 HydrophobicContact CG2-CG 3.91Å; I659-L661 PolarHBondContact O-N 3.28Å; I659-C666 VanDerWaalsContact CG2-O 3.26Å; I659-C666 WeakPolarHBondContact CG2-O 3.35Å; I659-C666 PolarHBondContact N-O 2.98Å; I659-C666 PolarHBondContact O-N 3.41Å; I659-T668 HydrophobicContact CB-CG2 3.99Å; I659-T668 HydrophobicContact CG2-CG2 3.67Å
660C75.5Confident70.3Confident35 Ų3568.3 Ų68.324%0.23645%0.453CS..EExtended strand (participates in β ladder)trans-77.7112.2172.6-172.80000110.8C648 A664C648-C660 HydrophobicContact CB-CB 3.88Å; C648-C660 WeakPolarHBondContact CB-SG 3.17Å; C648-C660 WeakPolarHBondContact SG-CA 3.3Å; C648-C660 WeakPolarHBondContact SG-CB 3.41Å; C648-C660 CovalentContact SG-SG 2.03Å; C648-C660 PolarHBondContact SG-SG 3.16Å; C660-A664 WeakPolarHBondContact CA-O 3.46Å
661L73.3Confident70.1Confident46 Ų4667.5 Ų67.524%0.24143%0.43CS..EExtended strand (participates in β ladder)trans-129.8126179.4-68.6173.7000110.2I659 G663 A664 C666 P669I659-L661 HydrophobicContact CD1-CD2 4.22Å; I659-L661 HydrophobicContact CG1-CD2 4.36Å; I659-L661 HydrophobicContact CG1-CG 4.22Å; I659-L661 HydrophobicContact CG2-CD1 3.73Å; I659-L661 HydrophobicContact CG2-CG 3.91Å; I659-L661 PolarHBondContact O-N 3.28Å; L661-G663 PolarHBondContact O-N 3.18Å; L661-G663 VanDerWaalsContact O-N 3.08Å; L661-A664 PolarHBondContact N-O 3.49Å; L661-A664 WeakPolarHBondContact O-CA 3.41Å; L661-A664 VanDerWaalsContact O-CB 3.29Å; L661-A664 WeakPolarHBondContact O-CB 3.36Å; L661-A664 PolarHBondContact O-N 3.28Å; L661-C666 HydrophobicContact CD1-CB 4.24Å; L661-P669 HydrophobicContact CD1-CG 3.33Å
662N72.1Confident70.5Confident165 Ų16568.8 Ų68.888%0.88243%0.426SS*.THydrogen-bonded Turntrans49.934.1-179.6-61.1-14.1000114.1
663G73.5Confident71.2Confident33 Ų3365.3 Ų65.334%0.3440%0.396SS..THydrogen-bonded Turntrans81.911.6-177.200000115.2A647 C648 L661A647-G663 CarbonylContact C-O 3.52Å; A647-G663 VanDerWaalsContact CA-O 3.23Å; A647-G663 WeakPolarHBondContact CA-O 3.05Å; C648-G663 PolarHBondContact N-O 2.03Å; C648-G663 WeakPolarHBondContact O-CA 3.48Å; L661-G663 PolarHBondContact O-N 3.18Å; L661-G663 VanDerWaalsContact O-N 3.08Å
664A73.7Confident71.2Confident3 Ų363.4 Ų63.43%0.02540%0.395CS..EExtended strand (participates in β ladder)trans-125.5137.2-174.600000112.3P636 A644 C648 C660 L661 C666P636-A664 HydrophobicContact CB-CB 3.67Å; P636-A664 HydrophobicContact CG-CB 3.69Å; A644-A664 HydrophobicContact CB-CB 3.73Å; C648-A664 PolarHBondContact SG-N 3.26Å; C648-A664 VanDerWaalsContact SG-N 3.36Å; C660-A664 WeakPolarHBondContact CA-O 3.46Å; L661-A664 PolarHBondContact N-O 3.49Å; L661-A664 WeakPolarHBondContact O-CA 3.41Å; L661-A664 VanDerWaalsContact O-CB 3.29Å; L661-A664 WeakPolarHBondContact O-CB 3.36Å; L661-A664 PolarHBondContact O-N 3.28Å; A664-C666 PolarHBondContact O-N 3.27Å
665C81.5Confident71.1Confident0 Ų064.6 Ų64.60%040%0.399CS..EExtended strand (participates in β ladder)trans-82.2103.3173.9-69.70000111A644 V645 S646 C648 C654 F658A644-C665 WeakPolarHBondContact CA-O 2.97Å; A644-C665 WeakPolarHBondContact CB-O 3.26Å; V645-C665 PolarHBondContact N-O 2.83Å; V645-C665 VanDerWaalsContact N-O 3.12Å; S646-C665 PolarHBondContact O-N 2.71Å; S646-C665 PolarHBondContact OG-SG 2.73Å; C648-C665 VanDerWaalsContact CB-SG 3.58Å; C654-C665 WeakPolarHBondContact CA-SG 3.24Å; C654-C665 HydrophobicContact CB-CB 3.78Å; C654-C665 WeakPolarHBondContact CB-SG 3.48Å; C654-C665 WeakPolarHBondContact SG-CA 3.44Å; C654-C665 WeakPolarHBondContact SG-CB 3.33Å; C654-C665 CovalentContact SG-SG 2.04Å; C654-C665 PolarHBondContact SG-SG 2.84Å; F658-C665 HydrophobicContact CB-CB 4.14Å
666C76.7Confident70.8Confident0 Ų064.5 Ų64.50%041%0.409CS..EExtended strand (participates in β ladder)trans-120.1145.5-169.9-71.80000112C638 F658 I659 L661 A664C638-C666 WeakPolarHBondContact CA-SG 3.05Å; C638-C666 HydrophobicContact CB-CB 3.74Å; C638-C666 WeakPolarHBondContact CB-SG 3.35Å; C638-C666 WeakPolarHBondContact SG-CA 3.36Å; C638-C666 WeakPolarHBondContact SG-CB 2.97Å; C638-C666 CovalentContact SG-SG 2.03Å; C638-C666 PolarHBondContact SG-SG 2.85Å; F658-C666 CarbonylContact C-O 3.49Å; F658-C666 VanDerWaalsContact CA-O 3.29Å; F658-C666 WeakPolarHBondContact CA-O 2.98Å; I659-C666 VanDerWaalsContact CG2-O 3.26Å; I659-C666 WeakPolarHBondContact CG2-O 3.35Å; I659-C666 PolarHBondContact N-O 2.98Å; I659-C666 PolarHBondContact O-N 3.41Å; L661-C666 HydrophobicContact CD1-CB 4.24Å; A664-C666 PolarHBondContact O-N 3.27Å
667P72Confident70.6Confident46 Ų4663.6 Ų63.630%0.29939%0.389SS..EExtended strand (participates in β ladder)trans-62.7141.7170.328.5-33.1000109.5F658 P669F658-P667 HydrophobicContact CE1-CB 4.46Å; P667-P669 WeakPolarHBondContact O-CD 3.47Å
668T64.9Low70.7Confident110 Ų11068 Ų6868%0.67539%0.394SS*.  trans-59.5110-167.645.60000113.7I659I659-T668 HydrophobicContact CB-CG2 3.99Å; I659-T668 HydrophobicContact CG2-CG2 3.67Å
669P56.1Low70.4Confident58 Ų5866.1 Ų66.138%0.37739%0.388SS..PPolyproline II helixtrans-98.4166.9176.537.4-26.4000111.8L661 P667L661-P669 HydrophobicContact CD1-CG 3.33Å; P667-P669 WeakPolarHBondContact O-CD 3.47Å
670L58.1Low70.6Confident154 Ų15467.2 Ų67.281%0.80639%0.394SS*.PPolyproline II helixtrans-75.4145.9178.9-58.1108.8000111.9
671V57.8Low71Confident70 Ų7069.9 Ų69.942%0.42440%0.403SS..PPolyproline II helixtrans-76.6142.4-177.2-1780000111.5P679V671-P679 HydrophobicContact CB-CG 4.17Å; V671-P679 HydrophobicContact CG1-CG 4.07Å; V671-P679 WeakPolarHBondContact O-CD 2.99Å
672V66Low71.5Confident87 Ų8774.6 Ų74.653%0.52742%0.424SS..  trans-139.7144.3178.6-174.50000108.6G676 K677V672-G676 WeakPolarHBondContact CG1-O 3.09Å; V672-K677 VanDerWaalsContact CG1-O 3.29Å; V672-K677 WeakPolarHBondContact CG1-O 3.03Å
673C73.7Confident72Confident10 Ų1067.7 Ų67.77%0.06839%0.389CS..  trans-77.3163.9179.4-81.10000113.4D675 G676 K677 C700 C701C673-D675 WeakPolarHBondContact CB-OD1 3.39Å; C673-D675 PolarHBondContact O-N 3.19Å; C673-D675 VanDerWaalsContact O-N 3.11Å; C673-G676 PolarHBondContact O-N 3.06Å; C673-K677 WeakPolarHBondContact CB-O 3.11Å; C673-K677 PolarHBondContact N-O 2.68Å; C673-C700 PolarHBondContact SG-O 3.44Å; C673-C701 VanDerWaalsContact CA-SG 3.52Å; C673-C701 HydrophobicContact CB-CB 3.67Å; C673-C701 WeakPolarHBondContact CB-SG 3.32Å; C673-C701 WeakPolarHBondContact SG-CB 3.47Å; C673-C701 CovalentContact SG-SG 2.04Å; C673-C701 PolarHBondContact SG-SG 2.83Å
674P68Low72.6Confident88 Ų8869.5 Ų69.557%0.57139%0.39SS*.THydrogen-bonded Turntrans-64.1-13-179.4-22.635.4000115.6I696 C701P674-I696 HydrophobicContact CG-CD1 3.76Å; P674-I696 HydrophobicContact CG-CG2 4.42Å; P674-C701 HydrophobicContact CG-CB 4.5Å
675D71Confident73Confident62 Ų6275.4 Ų75.433%0.33243%0.429SS..THydrogen-bonded Turntrans-94.10.4174.463.9-10.2000113.1C673 K677C673-D675 WeakPolarHBondContact CB-OD1 3.39Å; C673-D675 PolarHBondContact O-N 3.19Å; C673-D675 VanDerWaalsContact O-N 3.11Å; D675-K677 VanDerWaalsContact C-N 3.35Å; D675-K677 WeakPolarHBondContact OD1-CB 3.5Å; D675-K677 PolarHBondContact OD1-N 2.96Å; D675-K677 VanDerWaalsContact OD2-CD 3.23Å; D675-K677 WeakPolarHBondContact OD2-CD 3.09Å; D675-K677 WeakPolarHBondContact OD2-CE 3.05Å; D675-K677 VanDerWaalsContact OD2-CG 3.29Å; D675-K677 WeakPolarHBondContact OD2-CG 3.44Å; D675-K677 IonicContact OD2-NZ 2.66Å; D675-K677 PolarHBondContact OD2-NZ 3.1Å
676G68.7Low73Confident58 Ų5886 Ų8660%0.59847%0.47SS*.SBendtrans83-1.6-176.500000115.3V672 C673V672-G676 WeakPolarHBondContact CG1-O 3.09Å; C673-G676 PolarHBondContact O-N 3.06Å
677K74Confident73.1Confident108 Ų10887.9 Ų87.947%0.4749%0.489SS..SBendtrans-78.2158175.5-58-174.1-161.8105.30110.6V672 C673 D675 E702V672-K677 VanDerWaalsContact CG1-O 3.29Å; V672-K677 WeakPolarHBondContact CG1-O 3.03Å; C673-K677 WeakPolarHBondContact CB-O 3.11Å; C673-K677 PolarHBondContact N-O 2.68Å; D675-K677 VanDerWaalsContact C-N 3.35Å; D675-K677 WeakPolarHBondContact OD1-CB 3.5Å; D675-K677 PolarHBondContact OD1-N 2.96Å; D675-K677 VanDerWaalsContact OD2-CD 3.23Å; D675-K677 WeakPolarHBondContact OD2-CD 3.09Å; D675-K677 WeakPolarHBondContact OD2-CE 3.05Å; D675-K677 VanDerWaalsContact OD2-CG 3.29Å; D675-K677 WeakPolarHBondContact OD2-CG 3.44Å; D675-K677 IonicContact OD2-NZ 2.66Å; D675-K677 PolarHBondContact OD2-NZ 3.1Å; K677-E702 IonicContact NZ-OE2 2.68Å; K677-E702 PolarHBondContact NZ-OE2 2.85Å
678Q74.9Confident73.6Confident153 Ų15386.8 Ų86.872%0.71549%0.486SS*.PPolyproline II helixtrans-68.9147.4166.3-83.2-167.7-19.600110.8L680Q678-L680 PolarHBondContact O-N 3.29Å
679P71Confident74.5Confident29 Ų2983.2 Ų83.219%0.18847%0.465CS..PPolyproline II helixtrans-60.8133176.925.2-35000111.8V671 Q681 H699V671-P679 HydrophobicContact CB-CG 4.17Å; V671-P679 HydrophobicContact CG1-CG 4.07Å; V671-P679 WeakPolarHBondContact O-CD 2.99Å; P679-Q681 VanDerWaalsContact C-N 3.34Å; P679-Q681 PolarHBondContact O-N 2.85Å; P679-H699 HydrophobicContact CB-CB 3.5Å; P679-H699 HydrophobicContact CG-CB 4.39Å
680L79.8Confident75.8Confident96 Ų9682.9 Ų82.950%0.50346%0.464SS..SBendtrans-59.9-43.7-177.7-179.167.8000112.7Q678 P690 F693 C700Q678-L680 PolarHBondContact O-N 3.29Å; L680-P690 HydrophobicContact CD2-CB 4.34Å; L680-P690 HydrophobicContact CD2-CG 3.85Å; L680-F693 HydrophobicContact CB-CE1 4.43Å; L680-F693 HydrophobicContact CD2-CD2 4.06Å; L680-F693 HydrophobicContact CD2-CE1 4.36Å; L680-F693 HydrophobicContact CD2-CE2 3.87Å; L680-F693 HydrophobicContact CD2-CG 4.41Å; L680-F693 HydrophobicContact CD2-CZ 4.02Å; L680-C700 HydrophobicContact CB-CB 4.4Å
681Q84.7Confident76.8Confident92 Ų9282.8 Ų82.843%0.4347%0.469SS..SBendtrans-162.5174179.356.8176.557.800109.5P679 H699 C700P679-Q681 VanDerWaalsContact C-N 3.34Å; P679-Q681 PolarHBondContact O-N 2.85Å; Q681-H699 WeakPolarHBondContact O-CA 3.06Å; Q681-H699 PolarHBondContact O-ND1 3.23Å; Q681-H699 VanDerWaalsContact O-ND1 3.15Å; Q681-C700 PolarHBondContact O-N 3.28Å
682Q83.1Confident77.7Confident144 Ų14482.5 Ų82.567%0.67348%0.48SS*.BIsolated β-bridgetrans-74146.5160.7-162.6173.5-8.800109.2G698Q682-G698 CarbonylContact C-O 3.6Å; Q682-G698 VanDerWaalsContact CA-O 3.32Å; Q682-G698 WeakPolarHBondContact CA-O 3.27Å; Q682-G698 VanDerWaalsContact CG-O 3.25Å; Q682-G698 WeakPolarHBondContact CG-O 3.28Å
683C83Confident78.5Confident21 Ų2182 Ų8214%0.14247%0.471CS..PPolyproline II helixtrans-67.7154.9176.3-49.70000111C695 G698 H699C683-C695 HydrophobicContact CB-CB 4.02Å; C683-C695 WeakPolarHBondContact CB-SG 3.33Å; C683-C695 VanDerWaalsContact SG-CA 3.54Å; C683-C695 WeakPolarHBondContact SG-CB 3.32Å; C683-C695 CovalentContact SG-SG 2.03Å; C683-C695 PolarHBondContact SG-SG 3.45Å; C683-G698 PolarHBondContact N-O 3.1Å; C683-G698 PolarHBondContact SG-O 2.95Å; C683-G698 VanDerWaalsContact SG-O 3.41Å; C683-H699 VanDerWaalsContact SG-C 3.59Å; C683-H699 VanDerWaalsContact SG-CA 3.59Å; C683-H699 PolarHBondContact SG-N 2.03Å
684D85.4Confident78.9Confident70 Ų7084.4 Ų84.437%0.37448%0.48SS..PPolyproline II helixtrans-71.6169.7172.173.437.9000112.1Y686 G687 G688D684-Y686 PolarHBondContact O-N 3.3Å; D684-Y686 VanDerWaalsContact OD1-CA 3.3Å; D684-Y686 WeakPolarHBondContact OD1-CA 3.42Å; D684-Y686 WeakPolarHBondContact OD1-CB 3.02Å; D684-Y686 PolarHBondContact OD1-N 2.92Å; D684-G687 PolarHBondContact O-N 2.83Å; D684-G687 PolarHBondContact OD1-N 2.94Å; D684-G688 PolarHBondContact N-O 3.01Å; D684-G688 PolarHBondContact OD1-N 2.62Å; D684-G688 VanDerWaalsContact OD2-CA 3.24Å; D684-G688 WeakPolarHBondContact OD2-CA 3.44Å
685P82.7Confident79.6Confident128 Ų12882.4 Ų82.483%0.83147%0.468SS*.THydrogen-bonded Turntrans-61.1-11.2-179.2-25.836.5000115.8
686Y81.9Confident79.9Confident222 Ų22282.4 Ų82.487%0.87147%0.467SS*.THydrogen-bonded Turntrans-102.65176.8-52.2-76.1000112.2D684 G688D684-Y686 PolarHBondContact O-N 3.3Å; D684-Y686 VanDerWaalsContact OD1-CA 3.3Å; D684-Y686 WeakPolarHBondContact OD1-CA 3.42Å; D684-Y686 WeakPolarHBondContact OD1-CB 3.02Å; D684-Y686 PolarHBondContact OD1-N 2.92Å; Y686-G688 VanDerWaalsContact C-N 3.31Å
687G77.7Confident80.2Confident39 Ų3985.1 Ų85.140%0.40248%0.477SS..  trans78.513.8-17600000113.8D684 C695D684-G687 PolarHBondContact O-N 2.83Å; D684-G687 PolarHBondContact OD1-N 2.94Å; G687-C695 WeakPolarHBondContact O-CB 3.42Å
688G83.4Confident80.5Confident23 Ų2381.4 Ų81.424%0.23747%0.47CS..  trans-72.7148.8-179.400000113.6D684 Y686D684-G688 PolarHBondContact N-O 3.01Å; D684-G688 PolarHBondContact OD1-N 2.62Å; D684-G688 VanDerWaalsContact OD2-CA 3.24Å; D684-G688 WeakPolarHBondContact OD2-CA 3.44Å; Y686-G688 VanDerWaalsContact C-N 3.31Å
689C83.2Confident80.8Confident35 Ų3576.3 Ų76.324%0.23645%0.446CS..  trans-141.9157.3176.5-76.80000109.4F693 C700C689-F693 HydrophobicContact CB-CB 4.08Å; C689-C700 VanDerWaalsContact CA-SG 3.59Å; C689-C700 HydrophobicContact CB-CB 3.76Å; C689-C700 WeakPolarHBondContact CB-SG 3.39Å; C689-C700 WeakPolarHBondContact SG-CA 3.42Å; C689-C700 WeakPolarHBondContact SG-CB 3Å; C689-C700 CovalentContact SG-SG 2.04Å; C689-C700 PolarHBondContact SG-SG 2.03Å
690P83.2Confident81.6Confident52 Ų5274.9 Ų74.934%0.33844%0.437SS..  trans-57.4150.8171.8-2637.1000112.7L680 G692 F693L680-P690 HydrophobicContact CD2-CB 4.34Å; L680-P690 HydrophobicContact CD2-CG 3.85Å; P690-G692 PolarHBondContact O-N 2.91Å; P690-F693 HydrophobicContact CB-CD2 4.38Å; P690-F693 WeakPolarHBondContact O-CB 3.23Å; P690-F693 PolarHBondContact O-N 2.74Å
691V80.7Confident81.7Confident152 Ų15270.4 Ų70.492%0.92141%0.413SS*.THydrogen-bonded Turntrans-54.3133.4-177.3179.60000111.2
692G75.2Confident81.5Confident63 Ų6370.9 Ų70.965%0.64942%0.415SS*.THydrogen-bonded Turntrans99-25.9-173.700000113.4P690P690-G692 PolarHBondContact O-N 2.91Å
693F83.3Confident80.7Confident78 Ų7874.1 Ų74.134%0.34242%0.422SS..  trans-101.4153.3178.4-58.6-97.9000112L680 C689 P690 C700 C701L680-F693 HydrophobicContact CB-CE1 4.43Å; L680-F693 HydrophobicContact CD2-CD2 4.06Å; L680-F693 HydrophobicContact CD2-CE1 4.36Å; L680-F693 HydrophobicContact CD2-CE2 3.87Å; L680-F693 HydrophobicContact CD2-CG 4.41Å; L680-F693 HydrophobicContact CD2-CZ 4.02Å; C689-F693 HydrophobicContact CB-CB 4.08Å; P690-F693 HydrophobicContact CB-CD2 4.38Å; P690-F693 WeakPolarHBondContact O-CB 3.23Å; P690-F693 PolarHBondContact O-N 2.74Å; F693-C700 HydrophobicContact CB-CB 3.87Å; F693-C700 HydrophobicContact CD1-CB 4.42Å; F693-C700 HydrophobicContact CG-CB 4.36Å; F693-C701 CarbonylContact C-O 3.43Å; F693-C701 VanDerWaalsContact CA-O 3.24Å; F693-C701 WeakPolarHBondContact CA-O 3.43Å
694F81.7Confident79.2Confident59 Ų5979.1 Ų79.126%0.25945%0.453SS..EExtended strand (participates in β ladder)trans-123.1151.3167.470.5-88.6000111.2I696 C700 C701 E702 R703F694-I696 HydrophobicContact CD2-CB 4.38Å; F694-I696 HydrophobicContact CE2-CB 3.91Å; F694-I696 HydrophobicContact CE2-CD1 3.84Å; F694-I696 HydrophobicContact CE2-CG1 3.95Å; F694-I696 HydrophobicContact CZ-CD1 4.2Å; F694-I696 PolarHBondContact O-N 2.89Å; F694-C700 WeakPolarHBondContact O-CA 3.06Å; F694-C701 WeakPolarHBondContact CD1-O 3.31Å; F694-C701 PolarHBondContact N-O 2.87Å; F694-C701 PolarHBondContact O-N 3.38Å; F694-E702 WeakPolarHBondContact CE1-O 3Å; F694-R703 HydrophobicContact CD1-CB 4.08Å; F694-R703 HydrophobicContact CD1-CG 4.05Å; F694-R703 HydrophobicContact CE1-CB 3.73Å; F694-R703 HydrophobicContact CE1-CG 3.74Å
695C83.1Confident77.3Confident46 Ų4685.1 Ų85.131%0.31148%0.479SS..EExtended strand (participates in β ladder)trans-72.5121.8177.3-169.10000111.1C683 G687 H699C683-C695 HydrophobicContact CB-CB 4.02Å; C683-C695 WeakPolarHBondContact CB-SG 3.33Å; C683-C695 VanDerWaalsContact SG-CA 3.54Å; C683-C695 WeakPolarHBondContact SG-CB 3.32Å; C683-C695 CovalentContact SG-SG 2.03Å; C683-C695 PolarHBondContact SG-SG 3.45Å; G687-C695 WeakPolarHBondContact O-CB 3.42Å; C695-H699 CarbonylContact C-O 3.53Å; C695-H699 WeakPolarHBondContact CA-O 3.04Å
696I77.8Confident75.2Confident63 Ų6385.4 Ų85.432%0.32348%0.478SS..EExtended strand (participates in β ladder)trans-128130.2169.8-142.5177.6000108.4P674 F694 G698 H699 C701P674-I696 HydrophobicContact CG-CD1 3.76Å; P674-I696 HydrophobicContact CG-CG2 4.42Å; F694-I696 HydrophobicContact CD2-CB 4.38Å; F694-I696 HydrophobicContact CE2-CB 3.91Å; F694-I696 HydrophobicContact CE2-CD1 3.84Å; F694-I696 HydrophobicContact CE2-CG1 3.95Å; F694-I696 HydrophobicContact CZ-CD1 4.2Å; F694-I696 PolarHBondContact O-N 2.89Å; I696-G698 PolarHBondContact O-N 3.05Å; I696-H699 PolarHBondContact N-O 3.06Å; I696-H699 PolarHBondContact O-N 2.91Å; I696-C701 HydrophobicContact CG2-CB 4.11Å; I696-C701 WeakPolarHBondContact CG2-SG 3.41Å
697S74.6Confident73.1Confident114 Ų11481.5 Ų81.580%0.79748%0.477SS*.THydrogen-bonded Turntrans50.830.6178.2-53.70000115.3
698G79.6Confident71.1Confident31 Ų3186.5 Ų86.532%0.3250%0.5SS..THydrogen-bonded Turntrans84.97.9-177.100000115.6Q682 C683 I696Q682-G698 CarbonylContact C-O 3.6Å; Q682-G698 VanDerWaalsContact CA-O 3.32Å; Q682-G698 WeakPolarHBondContact CA-O 3.27Å; Q682-G698 VanDerWaalsContact CG-O 3.25Å; Q682-G698 WeakPolarHBondContact CG-O 3.28Å; C683-G698 PolarHBondContact N-O 3.1Å; C683-G698 PolarHBondContact SG-O 2.95Å; C683-G698 VanDerWaalsContact SG-O 3.41Å; I696-G698 PolarHBondContact O-N 3.05Å
699H82.9Confident69.4Low45 Ų4591 Ų9121%0.20853%0.525CS..EExtended strand (participates in β ladder)trans-137.3163.6-179.8-66.7-81.7000113.6P679 Q681 C683 C695 I696P679-H699 HydrophobicContact CB-CB 3.5Å; P679-H699 HydrophobicContact CG-CB 4.39Å; Q681-H699 WeakPolarHBondContact O-CA 3.06Å; Q681-H699 PolarHBondContact O-ND1 3.23Å; Q681-H699 VanDerWaalsContact O-ND1 3.15Å; C683-H699 VanDerWaalsContact SG-C 3.59Å; C683-H699 VanDerWaalsContact SG-CA 3.59Å; C683-H699 PolarHBondContact SG-N 2.03Å; C695-H699 CarbonylContact C-O 3.53Å; C695-H699 WeakPolarHBondContact CA-O 3.04Å; I696-H699 PolarHBondContact N-O 3.06Å; I696-H699 PolarHBondContact O-N 2.91Å
700C87.2Confident67.7Low0 Ų095.6 Ų95.60%055%0.554CS.*EExtended strand (participates in β ladder)trans-99.9125.3-168.7-59.90000115.6C673 L680 Q681 C689 F693 F694C673-C700 PolarHBondContact SG-O 3.44Å; L680-C700 HydrophobicContact CB-CB 4.4Å; Q681-C700 PolarHBondContact O-N 3.28Å; C689-C700 VanDerWaalsContact CA-SG 3.59Å; C689-C700 HydrophobicContact CB-CB 3.76Å; C689-C700 WeakPolarHBondContact CB-SG 3.39Å; C689-C700 WeakPolarHBondContact SG-CA 3.42Å; C689-C700 WeakPolarHBondContact SG-CB 3Å; C689-C700 CovalentContact SG-SG 2.04Å; C689-C700 PolarHBondContact SG-SG 2.03Å; F693-C700 HydrophobicContact CB-CB 3.87Å; F693-C700 HydrophobicContact CD1-CB 4.42Å; F693-C700 HydrophobicContact CG-CB 4.36Å; F694-C700 WeakPolarHBondContact O-CA 3.06Å
701C82.4Confident65.6Low2 Ų297.7 Ų97.71%0.01458%0.576CS.*EExtended strand (participates in β ladder)trans-147.1-176-170.7-51.90000116.8C673 P674 F693 F694 I696C673-C701 VanDerWaalsContact CA-SG 3.52Å; C673-C701 HydrophobicContact CB-CB 3.67Å; C673-C701 WeakPolarHBondContact CB-SG 3.32Å; C673-C701 WeakPolarHBondContact SG-CB 3.47Å; C673-C701 CovalentContact SG-SG 2.04Å; C673-C701 PolarHBondContact SG-SG 2.83Å; P674-C701 HydrophobicContact CG-CB 4.5Å; F693-C701 CarbonylContact C-O 3.43Å; F693-C701 VanDerWaalsContact CA-O 3.24Å; F693-C701 WeakPolarHBondContact CA-O 3.43Å; F694-C701 WeakPolarHBondContact CD1-O 3.31Å; F694-C701 PolarHBondContact N-O 2.87Å; F694-C701 PolarHBondContact O-N 3.38Å; I696-C701 HydrophobicContact CG2-CB 4.11Å; I696-C701 WeakPolarHBondContact CG2-SG 3.41Å
702E80.2Confident64.1Low102 Ų10297.8 Ų97.848%0.47758%0.577SS.*  trans-123.6162.2-163.4-156.4169.3-169.200116.1K677 F694K677-E702 IonicContact NZ-OE2 2.68Å; K677-E702 PolarHBondContact NZ-OE2 2.85Å; F694-E702 WeakPolarHBondContact CE1-O 3Å
703R65.1Low63.4Low212 Ų212100.5 Ų100.580%0.858%0.581SS**  trans-138.1135-141.6-150.9-177.1-159.3-166.96.7122F694F694-R703 HydrophobicContact CD1-CB 4.08Å; F694-R703 HydrophobicContact CD1-CG 4.05Å; F694-R703 HydrophobicContact CE1-CB 3.73Å; F694-R703 HydrophobicContact CE1-CG 3.74Å
704P51.8Low62.7Low125 Ų12598.8 Ų98.881%0.81258%0.578SS**  trans-135.1-170.6178.531.3-8.5000121.8
705H45.1Very low62.1Low197 Ų19798.8 Ų98.891%0.91258%0.584SS**  trans-133.30-163.2-88.1-102.9000121.4
706V39.1Very low61.2Low133 Ų133104.2 Ų104.281%0.80661%0.608SS**  0171.10-139.50000124
707T38.1Very low60.6Low140 Ų140109 Ų10986%0.85963%0.633SS**  trans111.40147.836.10000129.8
708V35.5Very low60.5Low144 Ų144105.8 Ų105.887%0.87361%0.607SS**  000-179.80000121.3
709P46.7Very low59.9Low118 Ų118108 Ų10877%0.76661%0.611SS**  00044.4-26.4000125
710P48.5Very low59.2Low131 Ų131109.5 Ų109.585%0.85162%0.624SS**  0157.8043.4-22.6000127.4
711A39.1Very low58.1Low97 Ų97112.9 Ų112.980%0.80265%0.645SS**  trans65.10140.900000133.6
712T48.7Very low57Low153 Ų153115.2 Ų115.294%0.93966%0.66SS**  0-178.40220000119.7
713V61Low56Low120 Ų120116.2 Ų116.273%0.72767%0.668SS**  trans-133.6-119-166-153.80000121.6
714C67.6Low56.4Low43 Ų43106.8 Ų106.829%0.29164%0.635SS.*SBendtrans-49.7151.3-165.6-102.20000112.4C743C714-C743 WeakPolarHBondContact CB-SG 3.4Å; C714-C743 WeakPolarHBondContact SG-CB 3.35Å; C714-C743 CovalentContact SG-SG 2.13Å; C714-C743 PolarHBondContact SG-SG 2.85Å
715P69.9Low57Low59 Ų59102.8 Ų102.838%0.38361%0.612SS.*PPolyproline II helixtrans-65.9143.8178.627.7-35.1000113.3M718P715-M718 HydrophobicContact CG-SD 4.34Å; P715-M718 PolarHBondContact O-N 2.98Å
716I64.2Low57.6Low160 Ų160103.1 Ų103.182%0.82161%0.614SS**THydrogen-bonded Turntrans-58.7143.1-178.5-46.2176.1000110.2M718I716-M718 VanDerWaalsContact C-N 3.31Å; I716-M718 PolarHBondContact O-N 2.78Å
717L66.2Low58.1Low162 Ų162103.2 Ų103.285%0.84861%0.609SS**THydrogen-bonded Turntrans74.9-2.9-175.2-49.8176.5000116.6
718M70.8Confident58.8Low47 Ų47103.5 Ų103.523%0.23261%0.605CS.*EExtended strand (participates in β ladder)trans-111.6138172-53.2-166.886.900111.7P715 I716 I736 C743 A744 P745P715-M718 HydrophobicContact CG-SD 4.34Å; P715-M718 PolarHBondContact O-N 2.98Å; I716-M718 VanDerWaalsContact C-N 3.31Å; I716-M718 PolarHBondContact O-N 2.78Å; M718-I736 HydrophobicContact CE-CB 4.49Å; M718-I736 HydrophobicContact CE-CD1 4.2Å; M718-I736 HydrophobicContact CE-CG1 4.38Å; M718-C743 HydrophobicContact CB-CB 3.51Å; M718-C743 VanDerWaalsContact CE-O 3.29Å; M718-C743 WeakPolarHBondContact CE-O 3.24Å; M718-C743 HydrophobicContact SD-CB 4.47Å; M718-A744 WeakPolarHBondContact CA-O 3.29Å; M718-P745 HydrophobicContact CE-CG 4.41Å
719I66.8Low60.1Low79 Ų79104.1 Ų104.141%0.40560%0.596SS.*EExtended strand (participates in β ladder)trans-108.7133.8177.245170.9000110.8V721 C743 A744I719-V721 PolarHBondContact O-N 3.38Å; I719-C743 CarbonylContact O-C 3.54Å; I719-C743 VanDerWaalsContact O-CA 3.31Å; I719-C743 WeakPolarHBondContact O-CA 3.43Å; I719-A744 WeakPolarHBondContact CG1-O 3.07Å; I719-A744 PolarHBondContact N-O 2.97Å; I719-A744 PolarHBondContact O-N 3.43Å
720P69.5Low61Low76 Ų76101.2 Ų101.249%0.49458%0.582SS.*EExtended strand (participates in β ladder)trans-66.8121.3176.328.1-34000110.7Y741P720-Y741 HydrophobicContact CB-CD1 4.06Å; P720-Y741 HydrophobicContact CB-CG 4.17Å
721V64.8Low61.9Low71 Ų7196.6 Ų96.643%0.4355%0.553SS.*EExtended strand (participates in β ladder)trans-98.1-37.9-177.5-177.40000112I719 C742 A744I719-V721 PolarHBondContact O-N 3.38Å; V721-C742 PolarHBondContact N-O 2.9Å; V721-A744 HydrophobicContact CG2-CB 3.43Å; V721-A744 VanDerWaalsContact CG2-CB 3.43Å
722C57.9Low63.4Low50 Ų5095.4 Ų95.434%0.33854%0.537SS..EExtended strand (participates in β ladder)trans-156.9172.3177.751.40000110.1Y741 C742C722-Y741 CarbonylContact O-C 3.47Å; C722-Y741 WeakPolarHBondContact O-CA 3.38Å; C722-C742 PolarHBondContact O-N 3.24Å; C722-C742 VanDerWaalsContact SG-SG 3.64Å
723L59.1Low64Low123 Ų12396.5 Ų96.564%0.64454%0.536SS*.EExtended strand (participates in β ladder)trans-74.4146.5165.5-69.6166.1000109.6G740 Y741L723-G740 WeakPolarHBondContact CA-O 3.3Å; L723-G740 WeakPolarHBondContact CD2-O 3.27Å; L723-Y741 HydrophobicContact CD2-CD1 3.88Å; L723-Y741 HydrophobicContact CD2-CE1 3.68Å
724C74.4Confident64.3Low14 Ų1496 Ų9610%0.09554%0.538CS..PPolyproline II helixtrans-64.8144.6174-41.50000110.4Q726 C737 G740 Y741C724-Q726 PolarHBondContact O-N 3.46Å; C724-C737 HydrophobicContact CB-CB 3.93Å; C724-C737 WeakPolarHBondContact CB-SG 3.45Å; C724-C737 WeakPolarHBondContact SG-CA 3.02Å; C724-C737 WeakPolarHBondContact SG-CB 3.04Å; C724-C737 CovalentContact SG-SG 2.03Å; C724-C737 PolarHBondContact SG-SG 2.04Å; C724-G740 PolarHBondContact N-O 2.98Å; C724-G740 PolarHBondContact SG-O 3.43Å; C724-G740 VanDerWaalsContact SG-O 3.35Å; C724-Y741 VanDerWaalsContact SG-C 3.56Å
725A64.5Low64.6Low42 Ų4295 Ų9535%0.34753%0.531SS..PPolyproline II helixtrans-58.5128.7178.100000111I727 F729 A730A725-I727 WeakPolarHBondContact CB-O 2.99Å; A725-I727 CarbonylContact O-C 3.54Å; A725-I727 PolarHBondContact O-N 3.32Å; A725-F729 VanDerWaalsContact O-CA 3.29Å; A725-F729 WeakPolarHBondContact O-CA 3.42Å; A725-F729 PolarHBondContact O-N 3.4Å; A725-F729 VanDerWaalsContact O-N 3.09Å; A725-A730 HydrophobicContact CB-CB 4.06Å; A725-A730 WeakPolarHBondContact CB-O 3.41Å; A725-A730 PolarHBondContact N-O 2.03Å
726Q57.3Low65.2Low203 Ų20397 Ų9795%0.94954%0.538SS*.THydrogen-bonded Turntrans-63.1-12.8-178.8-67.9-164.6-41.100113.7C724C724-Q726 PolarHBondContact O-N 3.46Å
727I49.4Very low65.8Low136 Ų13691.5 Ų91.570%0.69751%0.513SS*.THydrogen-bonded Turntrans-113.6126.4167.9-57.3175.9000106.9A725 F729A725-I727 WeakPolarHBondContact CB-O 2.99Å; A725-I727 CarbonylContact O-C 3.54Å; A725-I727 PolarHBondContact O-N 3.32Å; I727-F729 VanDerWaalsContact C-N 3.3Å; I727-F729 PolarHBondContact O-N 3.24Å
728N52.9Low66.4Low146 Ų14685.8 Ų85.878%0.78149%0.485SS*.THydrogen-bonded Turntrans65.59178.5-55.5-18.7000117.7A730N728-A730 PolarHBondContact O-N 3.09Å
729F63.1Low66.5Low157 Ų15787.9 Ų87.969%0.68950%0.504SS*.THydrogen-bonded Turntrans54.122.7-179.9-59.3-80.4000114.5A725 I727A725-F729 VanDerWaalsContact O-CA 3.29Å; A725-F729 WeakPolarHBondContact O-CA 3.42Å; A725-F729 PolarHBondContact O-N 3.4Å; A725-F729 VanDerWaalsContact O-N 3.09Å; I727-F729 VanDerWaalsContact C-N 3.3Å; I727-F729 PolarHBondContact O-N 3.24Å
730A65.3Low66.7Low57 Ų5786 Ų8647%0.47150%0.504SS..  trans-67.6145.7-172.900000111.9A725 N728A725-A730 HydrophobicContact CB-CB 4.06Å; A725-A730 WeakPolarHBondContact CB-O 3.41Å; A725-A730 PolarHBondContact N-O 2.03Å; N728-A730 PolarHBondContact O-N 3.09Å
731C66.9Low66.9Low34 Ų3487.7 Ų87.723%0.2350%0.501CS..  trans-129.6154.9176.5-70.60000108.9S735 C737 C742C731-S735 WeakPolarHBondContact CB-OG 3.43Å; C731-C737 PolarHBondContact SG-N 3.26Å; C731-C742 VanDerWaalsContact CA-SG 3.54Å; C731-C742 HydrophobicContact CB-CB 3.74Å; C731-C742 WeakPolarHBondContact CB-SG 2.99Å; C731-C742 WeakPolarHBondContact SG-CB 3.41Å; C731-C742 CovalentContact SG-SG 2.03Å; C731-C742 PolarHBondContact SG-SG 3.4Å
732P70.5Confident67.3Low72 Ų7284.3 Ų84.347%0.46848%0.481SS..  trans-60.5152175.124.3-32000111.5S734 S735P732-S734 PolarHBondContact O-N 2.94Å; P732-S735 WeakPolarHBondContact CD-OG 3.1Å; P732-S735 WeakPolarHBondContact CG-OG 3.23Å; P732-S735 PolarHBondContact O-N 2.98Å; P732-S735 VanDerWaalsContact O-N 3.08Å; P732-S735 PolarHBondContact O-OG 2.95Å
733L61.9Low68.4Low175 Ų17581.9 Ų81.992%0.91646%0.464SS*.THydrogen-bonded Turntrans-45.8132.5177.7-77.5162.6000110.9
734S66.2Low69Low111 Ų11176.5 Ų76.578%0.77644%0.438SS*.THydrogen-bonded Turntrans73.918-17382.90000118.4P732 P745P732-S734 PolarHBondContact O-N 2.94Å; S734-P745 WeakPolarHBondContact O-CD 2.99Å
735S76Confident68.8Low20 Ų2080.3 Ų80.314%0.1446%0.462CS..  trans-130.2157.5171.764.90000114C731 P732C731-S735 WeakPolarHBondContact CB-OG 3.43Å; P732-S735 WeakPolarHBondContact CD-OG 3.1Å; P732-S735 WeakPolarHBondContact CG-OG 3.23Å; P732-S735 PolarHBondContact O-N 2.98Å; P732-S735 VanDerWaalsContact O-N 3.08Å; P732-S735 PolarHBondContact O-OG 2.95Å
736I80.6Confident68.2Low102 Ų10279.9 Ų79.952%0.52346%0.462SS..EExtended strand (participates in β ladder)trans-128129.8-170-56.7178000111.1M718 T738 C742 C743M718-I736 HydrophobicContact CE-CB 4.49Å; M718-I736 HydrophobicContact CE-CD1 4.2Å; M718-I736 HydrophobicContact CE-CG1 4.38Å; I736-T738 PolarHBondContact O-N 2.86Å; I736-C742 CarbonylContact O-C 3.5Å; I736-C742 WeakPolarHBondContact O-CA 3.34Å; I736-C743 PolarHBondContact N-O 2.98Å; I736-C743 PolarHBondContact O-N 3.24Å
737C77.8Confident67.8Low44 Ų4477.6 Ų77.630%0.29745%0.453SS..EExtended strand (participates in β ladder)trans-69.3120.4175.3-172.30000111.9C724 C731 Y741C724-C737 HydrophobicContact CB-CB 3.93Å; C724-C737 WeakPolarHBondContact CB-SG 3.45Å; C724-C737 WeakPolarHBondContact SG-CA 3.02Å; C724-C737 WeakPolarHBondContact SG-CB 3.04Å; C724-C737 CovalentContact SG-SG 2.03Å; C724-C737 PolarHBondContact SG-SG 2.04Å; C731-C737 PolarHBondContact SG-N 3.26Å; C737-Y741 CarbonylContact C-O 3.51Å; C737-Y741 WeakPolarHBondContact CA-O 3.25Å
738T78.8Confident67.7Low43 Ų4373.8 Ų73.826%0.26444%0.438SS..EExtended strand (participates in β ladder)trans-139128.3172.9-51.90000109.3I736 G740 Y741I736-T738 PolarHBondContact O-N 2.86Å; T738-G740 PolarHBondContact O-N 2.83Å; T738-Y741 PolarHBondContact N-O 2.96Å; T738-Y741 PolarHBondContact O-N 2.91Å; T738-Y741 VanDerWaalsContact O-O 3.06Å
739S72.8Confident67.4Low91 Ų9174.9 Ų74.964%0.63644%0.436SS*.THydrogen-bonded Turntrans51.131.8177.7-54.80000115.2Y741S739-Y741 WeakPolarHBondContact O-CD2 3.49Å
740G71.1Confident66.4Low38 Ų3876.5 Ų76.539%0.39244%0.443SS..THydrogen-bonded Turntrans91.4-6.6-177.900000115.7L723 C724 T738L723-G740 WeakPolarHBondContact CA-O 3.3Å; L723-G740 WeakPolarHBondContact CD2-O 3.27Å; C724-G740 PolarHBondContact N-O 2.98Å; C724-G740 PolarHBondContact SG-O 3.43Å; C724-G740 VanDerWaalsContact SG-O 3.35Å; T738-G740 PolarHBondContact O-N 2.83Å
741Y72.8Confident65.3Low112 Ų11279.2 Ų79.244%0.43946%0.458SS..EExtended strand (participates in β ladder)trans-115.3139-179.4-59.1-90000112P720 C722 L723 C724 C737 T738 S739 C743P720-Y741 HydrophobicContact CB-CD1 4.06Å; P720-Y741 HydrophobicContact CB-CG 4.17Å; C722-Y741 CarbonylContact O-C 3.47Å; C722-Y741 WeakPolarHBondContact O-CA 3.38Å; L723-Y741 HydrophobicContact CD2-CD1 3.88Å; L723-Y741 HydrophobicContact CD2-CE1 3.68Å; C724-Y741 VanDerWaalsContact SG-C 3.56Å; C737-Y741 CarbonylContact C-O 3.51Å; C737-Y741 WeakPolarHBondContact CA-O 3.25Å; T738-Y741 PolarHBondContact N-O 2.96Å; T738-Y741 PolarHBondContact O-N 2.91Å; T738-Y741 VanDerWaalsContact O-O 3.06Å; S739-Y741 WeakPolarHBondContact O-CD2 3.49Å; Y741-C743 VanDerWaalsContact C-N 3.34Å; Y741-C743 PolarHBondContact O-N 3.46Å
742C74.2Confident64Low0 Ų085.5 Ų85.50%049%0.489CS..EExtended strand (participates in β ladder)trans-74.284.8165.9-57.20000109.1V721 C722 C731 I736V721-C742 PolarHBondContact N-O 2.9Å; C722-C742 PolarHBondContact O-N 3.24Å; C722-C742 VanDerWaalsContact SG-SG 3.64Å; C731-C742 VanDerWaalsContact CA-SG 3.54Å; C731-C742 HydrophobicContact CB-CB 3.74Å; C731-C742 WeakPolarHBondContact CB-SG 2.99Å; C731-C742 WeakPolarHBondContact SG-CB 3.41Å; C731-C742 CovalentContact SG-SG 2.03Å; C731-C742 PolarHBondContact SG-SG 3.4Å; I736-C742 CarbonylContact O-C 3.5Å; I736-C742 WeakPolarHBondContact O-CA 3.34Å
743C80.5Confident62.7Low0 Ų085.3 Ų85.30%050%0.501CS..EExtended strand (participates in β ladder)trans-69.3135.3170.5-24.70000107.6C714 M718 I719 I736 Y741C714-C743 WeakPolarHBondContact CB-SG 3.4Å; C714-C743 WeakPolarHBondContact SG-CB 3.35Å; C714-C743 CovalentContact SG-SG 2.13Å; C714-C743 PolarHBondContact SG-SG 2.85Å; M718-C743 HydrophobicContact CB-CB 3.51Å; M718-C743 VanDerWaalsContact CE-O 3.29Å; M718-C743 WeakPolarHBondContact CE-O 3.24Å; M718-C743 HydrophobicContact SD-CB 4.47Å; I719-C743 CarbonylContact O-C 3.54Å; I719-C743 VanDerWaalsContact O-CA 3.31Å; I719-C743 WeakPolarHBondContact O-CA 3.43Å; I736-C743 PolarHBondContact N-O 2.98Å; I736-C743 PolarHBondContact O-N 3.24Å; Y741-C743 VanDerWaalsContact C-N 3.34Å; Y741-C743 PolarHBondContact O-N 3.46Å
744A71.6Confident61.5Low10 Ų1080.8 Ų80.88%0.08350%0.497CS..EExtended strand (participates in β ladder)trans-134.7160.4-176.700000112.7M718 I719 V721 G746M718-A744 WeakPolarHBondContact CA-O 3.29Å; I719-A744 WeakPolarHBondContact CG1-O 3.07Å; I719-A744 PolarHBondContact N-O 2.97Å; I719-A744 PolarHBondContact O-N 3.43Å; V721-A744 HydrophobicContact CG2-CB 3.43Å; V721-A744 VanDerWaalsContact CG2-CB 3.43Å; A744-G746 PolarHBondContact O-N 3.08Å
745P69.8Low60.3Low94 Ų9479.9 Ų79.961%0.6150%0.495SS*.EExtended strand (participates in β ladder)trans-74.2117.6177.3-11.628.2000111.8M718 S734M718-P745 HydrophobicContact CE-CG 4.41Å; S734-P745 WeakPolarHBondContact O-CD 2.99Å
746G52.3Low58.8Low33 Ų3388.3 Ų88.334%0.3453%0.532SS..  trans-96.7124.7173.100000112.1A744 C748A744-G746 PolarHBondContact O-N 3.08Å; G746-C748 PolarHBondContact O-N 3.24Å
747M49.2Very low56.7Low154 Ų15488.5 Ų88.576%0.75954%0.543SS*.  trans-79.1112.8163.8-69.6-146.7-58.600109.4
748C47.9Very low55.2Low56 Ų5691 Ų9138%0.37856%0.557SS.*  trans-119.1105.3-173-60.80000110G746 T758 C760G746-C748 PolarHBondContact O-N 3.24Å; C748-T758 HydrophobicContact CB-CG2 3.7Å; C748-C760 HydrophobicContact CB-CB 4.1Å; C748-C760 WeakPolarHBondContact CB-SG 3.35Å; C748-C760 WeakPolarHBondContact SG-CB 2.99Å; C748-C760 CovalentContact SG-SG 2.04Å; C748-C760 PolarHBondContact SG-SG 2.95Å
749F46.1Very low53.3Low170 Ų17095.2 Ų95.275%0.74658%0.577SS**  trans-78.8127.4179-66.7-84.6000110.8S751F749-S751 PolarHBondContact O-N 2.86Å
750K41.1Very low51.8Low191 Ų19193.2 Ų93.283%0.8356%0.562SS**  trans-79.1115.6171.1-76.7-175.3175.1-179.60110.1
751S42.2Very low50.3Low114 Ų11496.7 Ų96.780%0.79758%0.576SS**  trans-77.1137.8157.2-171.90000109.4F749 G753F749-S751 PolarHBondContact O-N 2.86Å; S751-G753 PolarHBondContact O-N 3.24Å
752N40.8Very low48.4Very low165 Ų16598.2 Ų98.288%0.88259%0.591SS**SBendtrans-85.487.1178.3-82.8-22000110.8
753G42.5Very low46.5Very low69 Ų69102.9 Ų102.971%0.71163%0.629SS**SBendtrans157.5118.7166.800000114.3S751S751-G753 PolarHBondContact O-N 3.24Å
754G37.4Very low44.2Very low80 Ų80108.7 Ų108.783%0.82567%0.67SS**SBendtrans92.3136.8171.400000114.9
755A40.2Very low42.4Very low91 Ų91113.7 Ų113.775%0.75271%0.705SS**SBendtrans-65.6140.6-173.600000114.7S757A755-S757 PolarHBondContact O-N 3.39Å
756H44Very low40.6Very low198 Ų198113.9 Ų113.992%0.91770%0.704SS**SBendtrans7023.8148.5-78.4-109.3000120.8
757S38.2Very low39.6Very low106 Ų106118.4 Ų118.474%0.74173%0.73SS**  trans-124.5107.8159.8-166.60000112.2A755A755-S757 PolarHBondContact O-N 3.39Å
758T44.4Very low39Very low97 Ų97114.9 Ų114.960%0.59571%0.711SS**  trans-100.197.1177.4-57.20000109.6C748 C760C748-T758 HydrophobicContact CB-CG2 3.7Å; T758-C760 PolarHBondContact O-N 2.87Å; T758-C760 VanDerWaalsContact O-N 3.1Å
759L39.4Very low38.6Very low131 Ų131117.2 Ų117.269%0.68673%0.728SS**  trans-81.887.1-175.6-162.779.5000111.5V761L759-V761 HydrophobicContact CD2-CG2 3.86Å; L759-V761 HydrophobicContact CG-CG2 3.75Å
760C41.6Very low38.8Very low48 Ų48115.8 Ų115.832%0.32473%0.725SS.*  trans-87.9109.3171.3-35.60000109C748 T758C748-C760 HydrophobicContact CB-CB 4.1Å; C748-C760 WeakPolarHBondContact CB-SG 3.35Å; C748-C760 WeakPolarHBondContact SG-CB 2.99Å; C748-C760 CovalentContact SG-SG 2.04Å; C748-C760 PolarHBondContact SG-SG 2.95Å; T758-C760 PolarHBondContact O-N 2.87Å; T758-C760 VanDerWaalsContact O-N 3.1Å
761V40.4Very low39.5Very low111 Ų111109 Ų10967%0.67370%0.698SS**  trans-105.3123-174.4-175.50000110.6L759L759-V761 HydrophobicContact CD2-CG2 3.86Å; L759-V761 HydrophobicContact CG-CG2 3.75Å
762L32.6Very low39.8Very low144 Ų144105.6 Ų105.675%0.75468%0.676SS**PPolyproline II helixtrans-78.7142.7167.9-75.7166.9000110.3
763A34.6Very low40.4Very low98 Ų9899.9 Ų99.981%0.8165%0.648SS**PPolyproline II helixtrans-62.8145.2-179.900000111.8
764S30.8Very low40.9Very low123 Ų12396.9 Ų96.986%0.8662%0.617SS**PPolyproline II helixtrans-67.9139.6-171.645.20000113.7
765S34.4Very low42Very low115 Ų11594.8 Ų94.880%0.80459%0.59SS**  trans-130.6110.6166.159.40000109.8
766T33.2Very low43.5Very low98 Ų9895 Ų9560%0.60159%0.586SS**  trans-76135.5177.345.10000111.4F768T766-F768 WeakPolarHBondContact O-CD2 3.37Å; T766-F768 PolarHBondContact O-N 3.07Å; T766-F768 WeakPolarHBondContact OG1-CE2 3.26Å; T766-F768 WeakPolarHBondContact OG1-CZ 3Å
767S31.5Very low44.8Very low127 Ų12785.7 Ų85.789%0.88854%0.543SS*.  trans-69.190.2173.248.60000111.2
768F36.6Very low46.8Very low80 Ų8088.1 Ų88.135%0.35154%0.543SS..  trans-74128.3177.8-78.1-71.1000112.2T766 M770 S781 Q782T766-F768 WeakPolarHBondContact O-CD2 3.37Å; T766-F768 PolarHBondContact O-N 3.07Å; T766-F768 WeakPolarHBondContact OG1-CE2 3.26Å; T766-F768 WeakPolarHBondContact OG1-CZ 3Å; F768-M770 PolarHBondContact O-N 2.86Å; F768-S781 WeakPolarHBondContact CB-O 2.94Å; F768-S781 WeakPolarHBondContact CD2-O 3.49Å; F768-S781 WeakPolarHBondContact CE2-OG 3.29Å; F768-S781 WeakPolarHBondContact CG-O 3.02Å; F768-S781 WeakPolarHBondContact CZ-OG 3.05Å; F768-Q782 HydrophobicContact CD1-CB 4.37Å; F768-Q782 HydrophobicContact CD1-CG 3.5Å; F768-Q782 VanDerWaalsContact CD1-CG 3.5Å; F768-Q782 HydrophobicContact CE1-CG 3.44Å; F768-Q782 VanDerWaalsContact CE1-CG 3.44Å; F768-Q782 HydrophobicContact CG-CG 4.28Å; F768-Q782 HydrophobicContact CZ-CG 4.18Å
769S38.3Very low48.6Very low105 Ų10586.5 Ų86.573%0.73453%0.533SS*.  trans-64.5112.5158.7360000108.9L771S769-L771 PolarHBondContact O-N 3.4Å; S769-L771 VanDerWaalsContact O-N 3.1Å
770M50.2Low50.3Low141 Ų14181.8 Ų81.870%0.69551%0.511SS*.  trans-69.1107.5-173.6-71.8-167.8-151.400111.9F768 A784F768-M770 PolarHBondContact O-N 2.86Å; M770-A784 HydrophobicContact CB-CB 3.97Å
771L55.6Low52Low49 Ų4981.7 Ų81.726%0.25751%0.511SS..BIsolated β-bridgetrans-62.9134.8173.1-63.4177.2000111S769 S776 C777 Q782 A784S769-L771 PolarHBondContact O-N 3.4Å; S769-L771 VanDerWaalsContact O-N 3.1Å; L771-S776 WeakPolarHBondContact CD1-O 3.24Å; L771-C777 HydrophobicContact CD1-CB 3.81Å; L771-Q782 VanDerWaalsContact CB-O 3.27Å; L771-Q782 WeakPolarHBondContact CB-O 3.4Å; L771-Q782 HydrophobicContact CD1-CB 3.7Å; L771-Q782 HydrophobicContact CG-CB 4.19Å; L771-Q782 WeakPolarHBondContact CG-O 3.05Å; L771-Q782 PolarHBondContact N-O 2.96Å; L771-A784 VanDerWaalsContact O-CB 3.23Å; L771-A784 WeakPolarHBondContact O-CB 3.48Å; L771-A784 PolarHBondContact O-N 3.4Å
772A48.7Very low53.1Low41 Ų4178.2 Ų78.234%0.33949%0.487SS..PPolyproline II helixtrans-62.1161172.400000111.6S775 C797A772-S775 VanDerWaalsContact O-CB 3.25Å; A772-S775 WeakPolarHBondContact O-CB 3.5Å; A772-S775 PolarHBondContact O-N 2.03Å; A772-S775 PolarHBondContact O-OG 3.33Å; A772-C797 WeakPolarHBondContact O-CB 3.18Å
773P53.1Low54.7Low45 Ų4571.5 Ų71.529%0.29245%0.452SS..THydrogen-bonded Turntrans-47.6146.3164.1-27.336.2000111.7S775 C797 Q825P773-S775 PolarHBondContact O-N 3.32Å; P773-C797 CarbonylContact C-O 3.53Å; P773-C797 WeakPolarHBondContact CA-O 3.42Å; P773-Q825 VanDerWaalsContact O-CD 3.25Å; P773-Q825 PolarHBondContact O-NE2 3.34Å; P773-Q825 PolarHBondContact O-OE1 3.33Å
774G53.4Low55.8Low6 Ų668.5 Ų68.56%0.06243%0.428CS..THydrogen-bonded Turntrans70.5-16.1-177.100000116.6R796 C797 Q825G774-R796 WeakPolarHBondContact O-CD 3.47Å; G774-R796 PolarHBondContact O-NH1 2.93Å; G774-C797 PolarHBondContact N-O 2.04Å; G774-Q825 VanDerWaalsContact CA-OE1 3.27Å
775S60.2Low57.2Low37 Ų3764 Ų6426%0.25940%0.4SS..SBendtrans-64149.1173.8-66.10000112A772 P773 R796 C797A772-S775 VanDerWaalsContact O-CB 3.25Å; A772-S775 WeakPolarHBondContact O-CB 3.5Å; A772-S775 PolarHBondContact O-N 2.03Å; A772-S775 PolarHBondContact O-OG 3.33Å; P773-S775 PolarHBondContact O-N 3.32Å; S775-R796 CarbonylContact O-C 3.6Å; S775-R796 WeakPolarHBondContact O-CA 3.02Å; S775-C797 PolarHBondContact O-N 3.34Å
776S71.8Confident58.6Low96 Ų9664.1 Ų64.167%0.67138%0.384SS*.BIsolated β-bridgetrans-70.7126.4-177.8-51.80000112.2L771 S795L771-S776 WeakPolarHBondContact CD1-O 3.24Å; S776-S795 CarbonylContact C-O 3.56Å; S776-S795 VanDerWaalsContact CA-O 3.27Å; S776-S795 WeakPolarHBondContact CA-O 3.27Å
777C71.5Confident60.2Low2 Ų263.2 Ų63.21%0.01438%0.38CS..  trans-129.7165.6-176.659.90000112.7L771 Q782 C792 S795 R796 C797L771-C777 HydrophobicContact CD1-CB 3.81Å; C777-Q782 HydrophobicContact CB-CB 4.47Å; C777-C792 VanDerWaalsContact C-SG 3.53Å; C777-C792 HydrophobicContact CB-CB 3.96Å; C777-C792 WeakPolarHBondContact CB-SG 3.5Å; C777-C792 WeakPolarHBondContact SG-CA 3.31Å; C777-C792 WeakPolarHBondContact SG-CB 3.47Å; C777-C792 CovalentContact SG-SG 2.03Å; C777-C792 PolarHBondContact SG-SG 3.18Å; C777-S795 PolarHBondContact N-O 2.98Å; C777-S795 WeakPolarHBondContact O-CA 3.2Å; C777-S795 VanDerWaalsContact SG-C 3.53Å; C777-R796 VanDerWaalsContact SG-CA 3.58Å; C777-R796 PolarHBondContact SG-N 3.18Å; C777-R796 PolarHBondContact SG-O 2.89Å; C777-R796 VanDerWaalsContact SG-O 3.37Å; C777-C797 PolarHBondContact SG-N 2.88Å; C777-C797 VanDerWaalsContact SG-N 3.43Å
778Q80.9Confident61.5Low156 Ų15664.2 Ų64.273%0.72937%0.372SS*.SBendtrans-117.9-35.5172.6-60-68.4-90.900111.6
779T81.8Confident62.8Low64 Ų6465.2 Ų65.239%0.39338%0.379SS..SBendtrans-132.4149.2177.7600000110.5S781 Q782 C792T779-S781 PolarHBondContact O-N 3.02Å; T779-S781 PolarHBondContact OG1-OG 3.46Å; T779-Q782 WeakPolarHBondContact O-CB 3.46Å; T779-Q782 PolarHBondContact O-N 2.03Å; T779-C792 VanDerWaalsContact C-CB 3.49Å
780S76Confident64.2Low31 Ų3160.4 Ų60.422%0.21735%0.345CS..G310 helixtrans-61.5-27.8-179.9-55.90000113.4Q782 C783 Y786 C792S780-Q782 PolarHBondContact O-N 2.81Å; S780-Q782 VanDerWaalsContact O-N 3.07Å; S780-C783 WeakPolarHBondContact O-CB 3.45Å; S780-C783 PolarHBondContact O-N 3.3Å; S780-Y786 VanDerWaalsContact C-CG 3.5Å; S780-Y786 WeakPolarHBondContact O-CB 3.42Å; S780-C792 PolarHBondContact OG-N 3.11Å
781S77.2Confident65.5Low47 Ų4757.1 Ų57.133%0.32933%0.328SS..G310 helixtrans-59.2-14.5172.762.50000115.2F768 T779F768-S781 WeakPolarHBondContact CB-O 2.94Å; F768-S781 WeakPolarHBondContact CD2-O 3.49Å; F768-S781 WeakPolarHBondContact CE2-OG 3.29Å; F768-S781 WeakPolarHBondContact CG-O 3.02Å; F768-S781 WeakPolarHBondContact CZ-OG 3.05Å; T779-S781 PolarHBondContact O-N 3.02Å; T779-S781 PolarHBondContact OG1-OG 3.46Å
782Q62.9Low66.5Low37 Ų3756 Ų5617%0.17333%0.325CS..G310 helixtrans-82.7-14.9175.2-64.8167.4-1.700112.5F768 L771 C777 T779 S780F768-Q782 HydrophobicContact CD1-CB 4.37Å; F768-Q782 HydrophobicContact CD1-CG 3.5Å; F768-Q782 VanDerWaalsContact CD1-CG 3.5Å; F768-Q782 HydrophobicContact CE1-CG 3.44Å; F768-Q782 VanDerWaalsContact CE1-CG 3.44Å; F768-Q782 HydrophobicContact CG-CG 4.28Å; F768-Q782 HydrophobicContact CZ-CG 4.18Å; L771-Q782 VanDerWaalsContact CB-O 3.27Å; L771-Q782 WeakPolarHBondContact CB-O 3.4Å; L771-Q782 HydrophobicContact CD1-CB 3.7Å; L771-Q782 HydrophobicContact CG-CB 4.19Å; L771-Q782 WeakPolarHBondContact CG-O 3.05Å; L771-Q782 PolarHBondContact N-O 2.96Å; C777-Q782 HydrophobicContact CB-CB 4.47Å; T779-Q782 WeakPolarHBondContact O-CB 3.46Å; T779-Q782 PolarHBondContact O-N 2.03Å; S780-Q782 PolarHBondContact O-N 2.81Å; S780-Q782 VanDerWaalsContact O-N 3.07Å
783C65.9Low67.8Low3 Ų358.8 Ų58.82%0.0233%0.329CS..BIsolated β-bridgetrans-91.1135.4-169.7-59.30000113.2S780 G785 Y786 S790 C797S780-C783 WeakPolarHBondContact O-CB 3.45Å; S780-C783 PolarHBondContact O-N 3.3Å; C783-G785 PolarHBondContact O-N 3.33Å; C783-G785 VanDerWaalsContact O-N 3.13Å; C783-Y786 WeakPolarHBondContact O-CB 2.97Å; C783-Y786 PolarHBondContact O-N 2.95Å; C783-S790 VanDerWaalsContact CB-OG 3.29Å; C783-S790 WeakPolarHBondContact CB-OG 3.09Å; C783-C797 WeakPolarHBondContact CA-SG 3.49Å; C783-C797 HydrophobicContact CB-CB 3.67Å; C783-C797 WeakPolarHBondContact CB-SG 3.31Å; C783-C797 WeakPolarHBondContact SG-CA 3.29Å; C783-C797 WeakPolarHBondContact SG-CB 2.98Å; C783-C797 CovalentContact SG-SG 2.04Å; C783-C797 PolarHBondContact SG-SG 2.84Å
784A57.2Low68.9Low36 Ų3664.2 Ų64.230%0.29835%0.351SS..THydrogen-bonded Turntrans-56.9116.417600000111.1M770 L771 S790M770-A784 HydrophobicContact CB-CB 3.97Å; L771-A784 VanDerWaalsContact O-CB 3.23Å; L771-A784 WeakPolarHBondContact O-CB 3.48Å; L771-A784 PolarHBondContact O-N 3.4Å; A784-S790 WeakPolarHBondContact O-CB 3Å; A784-S790 PolarHBondContact O-OG 3.05Å
785G59.7Low70Confident27 Ų2767.4 Ų67.428%0.27837%0.372SS..THydrogen-bonded Turntrans89.71.8-178.500000116.1C783 M788 M789C783-G785 PolarHBondContact O-N 3.33Å; C783-G785 VanDerWaalsContact O-N 3.13Å; G785-M788 PolarHBondContact O-N 2.74Å; G785-M789 PolarHBondContact O-N 3.18Å
786Y65Low70.4Confident119 Ų11970.8 Ų70.847%0.46738%0.379SS..THydrogen-bonded Turntrans-63140.3167.4175.9-95.5000110.5S780 C783 S790S780-Y786 VanDerWaalsContact C-CG 3.5Å; S780-Y786 WeakPolarHBondContact O-CB 3.42Å; C783-Y786 WeakPolarHBondContact O-CB 2.97Å; C783-Y786 PolarHBondContact O-N 2.95Å; Y786-S790 WeakPolarHBondContact CA-O 3.29Å; Y786-S790 WeakPolarHBondContact CD2-O 3.29Å; Y786-S790 PolarHBondContact N-OG 2.98Å
787P66.4Low70.2Confident79 Ų7966.4 Ų66.451%0.51335%0.348SS..THydrogen-bonded Turncis-93.78.82.838.4-37000115M800P787-M800 WeakPolarHBondContact O-CE 3.41Å
788M59.8Low70Confident148 Ų14867.6 Ų67.673%0.72936%0.356SS*.THydrogen-bonded Turntrans-96.9-22.7-168.7-65.3-66-176.100114.5G785 M800G785-M788 PolarHBondContact O-N 2.74Å; M788-M800 VanDerWaalsContact C-CE 3.43Å; M788-M800 WeakPolarHBondContact O-CE 3.44Å
789M62.5Low69.3Low100 Ų10062.2 Ų62.249%0.49334%0.335SS..THydrogen-bonded Turntrans-137-17.1-168.8-57.1-178.5-17600114.8G785 M800 S803G785-M789 PolarHBondContact O-N 3.18Å; M789-M800 PolarHBondContact O-N 3.26Å; M789-S803 WeakPolarHBondContact CA-OG 3.11Å; M789-S803 PolarHBondContact O-OG 2.99Å
790S67.7Low68.7Low4 Ų461.7 Ų61.73%0.02833%0.328CS..EExtended strand (participates in β ladder)trans-149.7164.1178.668.70000112.7C783 A784 Y786 T798C783-S790 VanDerWaalsContact CB-OG 3.29Å; C783-S790 WeakPolarHBondContact CB-OG 3.09Å; A784-S790 WeakPolarHBondContact O-CB 3Å; A784-S790 PolarHBondContact O-OG 3.05Å; Y786-S790 WeakPolarHBondContact CA-O 3.29Å; Y786-S790 WeakPolarHBondContact CD2-O 3.29Å; Y786-S790 PolarHBondContact N-OG 2.98Å; S790-T798 CarbonylContact C-O 3.44Å; S790-T798 WeakPolarHBondContact CA-O 3.45Å; S790-T798 VanDerWaalsContact CB-O 3.28Å; S790-T798 WeakPolarHBondContact CB-O 3.48Å
791Q77.8Confident68.1Low72 Ų7267 Ų6734%0.33635%0.35SS..EExtended strand (participates in β ladder)trans-150.9149.9178.961.4-177.9-27.100110.8K793 T798 M800Q791-K793 PolarHBondContact O-N 2.92Å; Q791-T798 WeakPolarHBondContact CG-OG1 3.42Å; Q791-T798 PolarHBondContact N-O 2.03Å; Q791-T798 PolarHBondContact O-N 3.49Å; Q791-T798 PolarHBondContact O-OG1 2.86Å; Q791-M800 HydrophobicContact CB-CG 4.46Å; Q791-M800 HydrophobicContact CG-CG 4.11Å
792C76.8Confident67.2Low27 Ų2766.1 Ų66.118%0.18235%0.348CS..EExtended strand (participates in β ladder)trans-78.9118.5173.1-172.40000109.5C777 T779 S780C777-C792 VanDerWaalsContact C-SG 3.53Å; C777-C792 HydrophobicContact CB-CB 3.96Å; C777-C792 WeakPolarHBondContact CB-SG 3.5Å; C777-C792 WeakPolarHBondContact SG-CA 3.31Å; C777-C792 WeakPolarHBondContact SG-CB 3.47Å; C777-C792 CovalentContact SG-SG 2.03Å; C777-C792 PolarHBondContact SG-SG 3.18Å; T779-C792 VanDerWaalsContact C-CB 3.49Å; S780-C792 PolarHBondContact OG-N 3.11Å
793K76Confident66.8Low99 Ų9965.1 Ų65.143%0.4335%0.345SS..EExtended strand (participates in β ladder)trans-138.3128-177.3-169.7177.4-178.1179.20108.4Q791 S795 R796 T798Q791-K793 PolarHBondContact O-N 2.92Å; K793-S795 PolarHBondContact O-N 3.41Å; K793-R796 PolarHBondContact N-O 2.03Å; K793-R796 PolarHBondContact O-N 3.35Å; K793-T798 HydrophobicContact CB-CG2 3.86Å; K793-T798 VanDerWaalsContact CB-OG1 3.28Å; K793-T798 WeakPolarHBondContact CB-OG1 3.06Å
794Q76Confident66.2Low159 Ų15970.7 Ų70.774%0.74337%0.366SS*.THydrogen-bonded Turntrans50.343-174.3-62.7175.4-39.400112.8R796Q794-R796 PolarHBondContact O-N 2.83Å; Q794-R796 VanDerWaalsContact O-N 3.13Å
795S76.7Confident65.5Low73 Ų7371.5 Ų71.551%0.5137%0.369SS..THydrogen-bonded Turntrans58.419.3-178-48.60000115.6S776 C777 K793S776-S795 CarbonylContact C-O 3.56Å; S776-S795 VanDerWaalsContact CA-O 3.27Å; S776-S795 WeakPolarHBondContact CA-O 3.27Å; C777-S795 PolarHBondContact N-O 2.98Å; C777-S795 WeakPolarHBondContact O-CA 3.2Å; C777-S795 VanDerWaalsContact SG-C 3.53Å; K793-S795 PolarHBondContact O-N 3.41Å
796R69.3Low64.5Low108 Ų10874.5 Ų74.541%0.40838%0.379SS..EExtended strand (participates in β ladder)trans-122.4149.3166.5-70.5-171.6-172.2-96.39.5111.8G774 S775 C777 K793 Q794 T798G774-R796 WeakPolarHBondContact O-CD 3.47Å; G774-R796 PolarHBondContact O-NH1 2.93Å; S775-R796 CarbonylContact O-C 3.6Å; S775-R796 WeakPolarHBondContact O-CA 3.02Å; C777-R796 VanDerWaalsContact SG-CA 3.58Å; C777-R796 PolarHBondContact SG-N 3.18Å; C777-R796 PolarHBondContact SG-O 2.89Å; C777-R796 VanDerWaalsContact SG-O 3.37Å; K793-R796 PolarHBondContact N-O 2.03Å; K793-R796 PolarHBondContact O-N 3.35Å; Q794-R796 PolarHBondContact O-N 2.83Å; Q794-R796 VanDerWaalsContact O-N 3.13Å; R796-T798 PolarHBondContact O-N 3.35Å
797C66.4Low63.5Low3 Ų369.8 Ų69.82%0.0237%0.366CS..EExtended strand (participates in β ladder)trans-70.5110.4170.2-72.10000110.3A772 P773 G774 S775 C777 C783A772-C797 WeakPolarHBondContact O-CB 3.18Å; P773-C797 CarbonylContact C-O 3.53Å; P773-C797 WeakPolarHBondContact CA-O 3.42Å; G774-C797 PolarHBondContact N-O 2.04Å; S775-C797 PolarHBondContact O-N 3.34Å; C777-C797 PolarHBondContact SG-N 2.88Å; C777-C797 VanDerWaalsContact SG-N 3.43Å; C783-C797 WeakPolarHBondContact CA-SG 3.49Å; C783-C797 HydrophobicContact CB-CB 3.67Å; C783-C797 WeakPolarHBondContact CB-SG 3.31Å; C783-C797 WeakPolarHBondContact SG-CA 3.29Å; C783-C797 WeakPolarHBondContact SG-CB 2.98Å; C783-C797 CovalentContact SG-SG 2.04Å; C783-C797 PolarHBondContact SG-SG 2.84Å
798T67.9Low62.4Low28 Ų2867.8 Ų67.817%0.17235%0.351CS..EExtended strand (participates in β ladder)trans-105.5141.3178.957.80000110.5S790 Q791 K793 R796S790-T798 CarbonylContact C-O 3.44Å; S790-T798 WeakPolarHBondContact CA-O 3.45Å; S790-T798 VanDerWaalsContact CB-O 3.28Å; S790-T798 WeakPolarHBondContact CB-O 3.48Å; Q791-T798 WeakPolarHBondContact CG-OG1 3.42Å; Q791-T798 PolarHBondContact N-O 2.03Å; Q791-T798 PolarHBondContact O-N 3.49Å; Q791-T798 PolarHBondContact O-OG1 2.86Å; K793-T798 HydrophobicContact CB-CG2 3.86Å; K793-T798 VanDerWaalsContact CB-OG1 3.28Å; K793-T798 WeakPolarHBondContact CB-OG1 3.06Å; R796-T798 PolarHBondContact O-N 3.35Å
799C65.4Low62Low43 Ų4366.2 Ų66.229%0.29134%0.337SS..EExtended strand (participates in β ladder)trans-69148.8172.2-163.30000110.4C810C799-C810 HydrophobicContact CB-CB 3.66Å; C799-C810 WeakPolarHBondContact CB-SG 3.47Å; C799-C810 WeakPolarHBondContact SG-CB 3.39Å; C799-C810 CovalentContact SG-SG 2.02Å; C799-C810 PolarHBondContact SG-SG 2.03Å
800M69.6Low61.4Low52 Ų5262.6 Ų62.626%0.25632%0.321SS..PPolyproline II helixtrans-86.5158.7171.8-62.9-158-6000111.4P787 M788 M789 Q791 G802 S803 C810P787-M800 WeakPolarHBondContact O-CE 3.41Å; M788-M800 VanDerWaalsContact C-CE 3.43Å; M788-M800 WeakPolarHBondContact O-CE 3.44Å; M789-M800 PolarHBondContact O-N 3.26Å; Q791-M800 HydrophobicContact CB-CG 4.46Å; Q791-M800 HydrophobicContact CG-CG 4.11Å; M800-G802 PolarHBondContact O-N 2.89Å; M800-S803 WeakPolarHBondContact O-CB 3.49Å; M800-S803 PolarHBondContact O-N 2.94Å; M800-S803 PolarHBondContact O-OG 3.04Å; M800-C810 WeakPolarHBondContact O-CB 3.05Å
801E63.5Low60.7Low143 Ų14364.2 Ų64.267%0.66833%0.331SS*.THydrogen-bonded Turntrans-65.4131.9-178.6-174.7161.2-138.300111.3S803E801-S803 VanDerWaalsContact C-N 3.29Å; E801-S803 PolarHBondContact O-N 3.41Å
802G58.6Low59.3Low29 Ų2967.7 Ų67.730%0.29935%0.348SS..THydrogen-bonded Turntrans83.5-12.3-177.900000115.9M800 C810M800-G802 PolarHBondContact O-N 2.89Å; G802-C810 PolarHBondContact N-O 2.89Å
803S55.1Low57.7Low15 Ų1571.3 Ų71.311%0.10536%0.36CS..  trans-66.7159176.3-47.20000112.1M789 M800 E801 R809 C810M789-S803 WeakPolarHBondContact CA-OG 3.11Å; M789-S803 PolarHBondContact O-OG 2.99Å; M800-S803 WeakPolarHBondContact O-CB 3.49Å; M800-S803 PolarHBondContact O-N 2.94Å; M800-S803 PolarHBondContact O-OG 3.04Å; E801-S803 VanDerWaalsContact C-N 3.29Å; E801-S803 PolarHBondContact O-N 3.41Å; S803-R809 CarbonylContact O-C 3.56Å; S803-R809 WeakPolarHBondContact O-CA 3.33Å; S803-C810 PolarHBondContact O-N 2.9Å
804R53.1Low56Low121 Ų12169.3 Ų69.346%0.45737%0.368SS..EExtended strand (participates in β ladder)trans-119.3142.7180-66.1-173.3-173.8-103.1-5.2112.3L808 E863R804-L808 VanDerWaalsContact CA-O 3.32Å; R804-L808 WeakPolarHBondContact CA-O 3.19Å; R804-E863 IonicContact CZ-OE2 2.82Å; R804-E863 VanDerWaalsContact CZ-OE2 3.22Å; R804-E863 IonicContact NH1-OE2 2.66Å; R804-E863 PolarHBondContact NH1-OE2 2.88Å; R804-E863 IonicContact NH2-OE1 3.44Å; R804-E863 IonicContact NH2-OE2 2.78Å; R804-E863 PolarHBondContact NH2-OE2 2.93Å
805S42.9Very low53.9Low53 Ų5370.9 Ų70.937%0.37138%0.38SS..EExtended strand (participates in β ladder)trans-149.9128.2169.4-175.40000110G807 L808S805-G807 VanDerWaalsContact C-N 3.28Å; S805-G807 PolarHBondContact O-N 2.98Å; S805-L808 PolarHBondContact N-O 2.8Å; S805-L808 WeakPolarHBondContact O-CB 3.49Å; S805-L808 PolarHBondContact O-N 2.94Å
806N38.3Very low51.8Low89 Ų8971.5 Ų71.548%0.47638%0.384SS..THydrogen-bonded Turntrans46.247.9-177.4-58.3-18.5000113.2L808 C872N806-L808 PolarHBondContact O-N 3.32Å; N806-L808 VanDerWaalsContact O-N 3.11Å; N806-C872 CarbonylContact C-O 3.56Å; N806-C872 CarbonylContact O-C 3.5Å
807G43.6Very low50.4Low20 Ų2072.8 Ų72.821%0.20640%0.404CS..THydrogen-bonded Turntrans77-23.3-175.100000116.6S805 R809 D871S805-G807 VanDerWaalsContact C-N 3.28Å; S805-G807 PolarHBondContact O-N 2.98Å; G807-R809 PolarHBondContact O-N 3.46Å; G807-D871 VanDerWaalsContact CA-C 3.41Å; G807-D871 WeakPolarHBondContact CA-O 3.4Å
808L42.7Very low49Very low37 Ų3779 Ų7919%0.19444%0.438CS..EExtended strand (participates in β ladder)trans-76.7125.7-176.5-61.9168.6000111R804 S805 N806 W859 T861 T873R804-L808 VanDerWaalsContact CA-O 3.32Å; R804-L808 WeakPolarHBondContact CA-O 3.19Å; S805-L808 PolarHBondContact N-O 2.8Å; S805-L808 WeakPolarHBondContact O-CB 3.49Å; S805-L808 PolarHBondContact O-N 2.94Å; N806-L808 PolarHBondContact O-N 3.32Å; N806-L808 VanDerWaalsContact O-N 3.11Å; L808-W859 HydrophobicContact CD1-CD2 4.42Å; L808-W859 HydrophobicContact CD1-CG 4.12Å; L808-T861 HydrophobicContact CD2-CG2 3.93Å; L808-T873 HydrophobicContact CD1-CG2 4.39Å; L808-T873 HydrophobicContact CD2-CG2 4.41Å; L808-T873 HydrophobicContact CG-CG2 4.28Å
809R51.8Low47.3Very low115 Ų11582.2 Ų82.243%0.43446%0.457SS..EExtended strand (participates in β ladder)trans-87.7128.8170.4-173179.1177.6-144.2-11109.7S803 G807 V811S803-R809 CarbonylContact O-C 3.56Å; S803-R809 WeakPolarHBondContact O-CA 3.33Å; G807-R809 PolarHBondContact O-N 3.46Å; R809-V811 PolarHBondContact O-N 2.81Å
810C51.4Low45.9Very low24 Ų2488.9 Ų88.916%0.16248%0.481CS..PPolyproline II helixtrans-77.7119.7-177.6-60.20000110.9C799 M800 G802 S803C799-C810 HydrophobicContact CB-CB 3.66Å; C799-C810 WeakPolarHBondContact CB-SG 3.47Å; C799-C810 WeakPolarHBondContact SG-CB 3.39Å; C799-C810 CovalentContact SG-SG 2.02Å; C799-C810 PolarHBondContact SG-SG 2.03Å; M800-C810 WeakPolarHBondContact O-CB 3.05Å; G802-C810 PolarHBondContact N-O 2.89Å; S803-C810 PolarHBondContact O-N 2.9Å
811V52.6Low44.7Very low39 Ų3992.4 Ų92.424%0.23650%0.501CS..  trans-128.2137-176.9-71.40000110.1R809 F813 I862R809-V811 PolarHBondContact O-N 2.81Å; V811-F813 HydrophobicContact CG2-CD2 4.06Å; V811-F813 HydrophobicContact CG2-CE2 4.19Å; V811-F813 PolarHBondContact O-N 2.92Å; V811-I862 HydrophobicContact CG1-CD1 4.4Å
812Q48.4Very low43.5Very low145 Ų14590.2 Ų90.268%0.67849%0.493SS*.  trans-9088.7-176-167.7174.8-7300111.1G814Q812-G814 PolarHBondContact O-N 3.09Å
813F43.3Very low42.5Very low103 Ų10390.8 Ų90.845%0.45249%0.492SS..  trans-64.5121.6-177.2-110-87.5000113.3V811 E860V811-F813 HydrophobicContact CG2-CD2 4.06Å; V811-F813 HydrophobicContact CG2-CE2 4.19Å; V811-F813 PolarHBondContact O-N 2.92Å; F813-E860 HydrophobicContact CE2-CB 3.82Å; F813-E860 HydrophobicContact CZ-CB 4.39Å; F813-E860 WeakPolarHBondContact CZ-OE2 3.24Å
814G39.6Very low41.9Very low57 Ų5793.2 Ų93.259%0.58850%0.503SS*.  trans-71150.7157.300000110.7Q812 S816Q812-G814 PolarHBondContact O-N 3.09Å; G814-S816 PolarHBondContact O-N 3.35Å; G814-S816 VanDerWaalsContact O-N 3.09Å
815L31.7Very low41.1Very low191 Ų19190.5 Ų90.5100%150%0.496SS*.  trans-54.8113.1-175.7-73.1151.7000112.1
816S33.1Very low40.7Very low86 Ų8694.9 Ų94.960%0.60151%0.509SS*.  trans-122.2138.6174.2-1760000110.2G814G814-S816 PolarHBondContact O-N 3.35Å; G814-S816 VanDerWaalsContact O-N 3.09Å
817T38.7Very low40.5Very low135 Ų13592.5 Ų92.583%0.82851%0.505SS*.  trans-94.712.2-163.948.70000114.9
818N38.1Very low40.3Very low134 Ų13494.7 Ų94.772%0.71752%0.515SS*.  trans-106.7109.1-177.9-86.9-102.6000111.7K820N818-K820 PolarHBondContact O-N 3.26Å
819V32.3Very low40Very low96 Ų9697.2 Ų97.258%0.58254%0.535SS*.  trans-85.795.7-174.6-175.90000111.4I822V819-I822 HydrophobicContact CG1-CD1 4.17Å
820K36.3Very low39.2Very low182 Ų18294.1 Ų94.179%0.79153%0.531SS*.  trans-131.8124.9167-79.6179.5179.1166.40111.7N818N818-K820 PolarHBondContact O-N 3.26Å
821N42.8Very low38.4Very low126 Ų12699.9 Ų99.967%0.67455%0.553SS**  trans57.375.3170.3-58-17000115.7
822I39Very low37.6Very low97 Ų97105.1 Ų105.150%0.49757%0.573SS.*  trans-93.4121167.7-52.6175.3000108.9V819 C830 W858V819-I822 HydrophobicContact CG1-CD1 4.17Å; I822-C830 PolarHBondContact O-SG 2.83Å; I822-W858 HydrophobicContact CG2-CD2 4.11Å; I822-W858 HydrophobicContact CG2-CE3 3.33Å; I822-W858 HydrophobicContact CG2-CH2 4.42Å; I822-W858 HydrophobicContact CG2-CZ3 3.52Å
823C38.8Very low36.8Very low41 Ų41108.4 Ų108.428%0.27758%0.581SS.*  trans-120.7165174.7-92.80000109.6C830 W859C823-C830 WeakPolarHBondContact CA-SG 3.46Å; C823-C830 HydrophobicContact CB-CB 4.47Å; C823-C830 WeakPolarHBondContact CB-SG 3.47Å; C823-C830 PolarHBondContact N-SG 2.83Å; C823-C830 WeakPolarHBondContact SG-CA 3.46Å; C823-C830 WeakPolarHBondContact SG-CB 3.27Å; C823-C830 PolarHBondContact SG-N 2.93Å; C823-C830 CovalentContact SG-SG 2.03Å; C823-C830 PolarHBondContact SG-SG 3.03Å; C823-W859 VanDerWaalsContact O-CZ2 3.31Å; C823-W859 WeakPolarHBondContact O-CZ2 3.34Å
824D41.3Very low36.2Very low66 Ų66110 Ų11035%0.35359%0.588SS.*  trans-95.1167.4172.677.829000113.4F826 G827 T828 W859D824-F826 PolarHBondContact O-N 2.87Å; D824-F826 WeakPolarHBondContact OD1-CA 3.25Å; D824-F826 WeakPolarHBondContact OD1-CB 3.42Å; D824-F826 PolarHBondContact OD1-N 3.1Å; D824-G827 PolarHBondContact O-N 3.3Å; D824-G827 PolarHBondContact OD1-N 3.09Å; D824-T828 VanDerWaalsContact CG-CB 3.48Å; D824-T828 VanDerWaalsContact CG-OG1 3.22Å; D824-T828 WeakPolarHBondContact OD1-CB 3.35Å; D824-T828 PolarHBondContact OD1-N 2.82Å; D824-T828 PolarHBondContact OD1-OG1 2.87Å; D824-T828 WeakPolarHBondContact OD2-CB 3.5Å; D824-T828 PolarHBondContact OD2-OG1 3.39Å; D824-W859 WeakPolarHBondContact O-CZ2 3.45Å
825Q35.6Very low35.6Very low64 Ų64117.6 Ų117.630%0.29960%0.6SS.*THydrogen-bonded Turntrans-69-7.9-174.360.7176.23700114.7P773 G774 W859P773-Q825 VanDerWaalsContact O-CD 3.25Å; P773-Q825 PolarHBondContact O-NE2 3.34Å; P773-Q825 PolarHBondContact O-OE1 3.33Å; G774-Q825 VanDerWaalsContact CA-OE1 3.27Å; Q825-W859 HydrophobicContact CB-CH2 3.64Å; Q825-W859 HydrophobicContact CB-CZ2 4.32Å; Q825-W859 HydrophobicContact CB-CZ3 4.22Å; Q825-W859 VanDerWaalsContact N-CH2 3.34Å
826F35Very low35.4Very low145 Ų145112.9 Ų112.964%0.63659%0.589SS**THydrogen-bonded Turntrans-97.72.9-179.8-60.4-71.2000112.1D824 T828D824-F826 PolarHBondContact O-N 2.87Å; D824-F826 WeakPolarHBondContact OD1-CA 3.25Å; D824-F826 WeakPolarHBondContact OD1-CB 3.42Å; D824-F826 PolarHBondContact OD1-N 3.1Å; F826-T828 PolarHBondContact O-N 2.91Å
827G34.6Very low35.2Very low39 Ų39117 Ų11740%0.40260%0.596SS.*  trans7218.6-174.600000112.6D824 S829D824-G827 PolarHBondContact O-N 3.3Å; D824-G827 PolarHBondContact OD1-N 3.09Å; G827-S829 PolarHBondContact O-N 3.49Å; G827-S829 VanDerWaalsContact O-N 3.08Å
828T39.4Very low34.9Very low66 Ų66116.6 Ų116.641%0.40559%0.593SS.*  trans-58.7118.7172.3-50.90000108D824 F826 C830D824-T828 VanDerWaalsContact CG-CB 3.48Å; D824-T828 VanDerWaalsContact CG-OG1 3.22Å; D824-T828 WeakPolarHBondContact OD1-CB 3.35Å; D824-T828 PolarHBondContact OD1-N 2.82Å; D824-T828 PolarHBondContact OD1-OG1 2.87Å; D824-T828 WeakPolarHBondContact OD2-CB 3.5Å; D824-T828 PolarHBondContact OD2-OG1 3.39Å; F826-T828 PolarHBondContact O-N 2.91Å; T828-C830 PolarHBondContact O-N 3.42Å
829S37.3Very low34.6Very low90 Ų90119.5 Ų119.563%0.62961%0.605SS**  trans-50.3124.6-174.654.60000110.8G827 K831G827-S829 PolarHBondContact O-N 3.49Å; G827-S829 VanDerWaalsContact O-N 3.08Å; S829-K831 VanDerWaalsContact C-N 3.35Å; S829-K831 PolarHBondContact O-N 3.28Å
830C34.5Very low34.6Very low50 Ų50125.9 Ų125.934%0.33862%0.618SS.*  trans-48.893-177-79.90000110.7I822 C823 T828 K832I822-C830 PolarHBondContact O-SG 2.83Å; C823-C830 WeakPolarHBondContact CA-SG 3.46Å; C823-C830 HydrophobicContact CB-CB 4.47Å; C823-C830 WeakPolarHBondContact CB-SG 3.47Å; C823-C830 PolarHBondContact N-SG 2.83Å; C823-C830 WeakPolarHBondContact SG-CA 3.46Å; C823-C830 WeakPolarHBondContact SG-CB 3.27Å; C823-C830 PolarHBondContact SG-N 2.93Å; C823-C830 CovalentContact SG-SG 2.03Å; C823-C830 PolarHBondContact SG-SG 3.03Å; T828-C830 PolarHBondContact O-N 3.42Å; C830-K832 PolarHBondContact O-N 2.84Å
831K33.7Very low34.5Very low146 Ų146129.3 Ų129.364%0.63563%0.626SS**  trans-72.599-176.5-81.4-175.4180174.20108.5S829 Y833S829-K831 VanDerWaalsContact C-N 3.35Å; S829-K831 PolarHBondContact O-N 3.28Å; K831-Y833 HydrophobicContact CB-CD2 4.49Å; K831-Y833 HydrophobicContact CB-CE2 4.2Å; K831-Y833 WeakPolarHBondContact O-CD2 3.49Å; K831-Y833 PolarHBondContact O-N 3.03Å
832K36.1Very low34Very low149 Ų149133.1 Ų133.165%0.64864%0.637SS**  trans-60.4104.5158.3-68.3-171.3178.8-175.70107.4C830 F834C830-K832 PolarHBondContact O-N 2.84Å; K832-F834 VanDerWaalsContact C-N 3.25Å; K832-F834 HydrophobicContact CB-CD2 3.78Å; K832-F834 HydrophobicContact CB-CE2 3.39Å; K832-F834 HydrophobicContact CB-CZ 3.84Å; K832-F834 HydrophobicContact CD-CE2 3.78Å; K832-F834 HydrophobicContact CD-CZ 3.6Å; K832-F834 HydrophobicContact CG-CE2 4.22Å; K832-F834 HydrophobicContact CG-CZ 4.36Å; K832-F834 WeakPolarHBondContact O-CD2 3.37Å; K832-F834 PolarHBondContact O-N 2.86Å
833Y31.4Very low33.6Very low214 Ų214132.7 Ų132.784%0.83965%0.648SS**  trans-69.982.9176.5-74.3-92.3000109.6K831K831-Y833 HydrophobicContact CB-CD2 4.49Å; K831-Y833 HydrophobicContact CB-CE2 4.2Å; K831-Y833 WeakPolarHBondContact O-CD2 3.49Å; K831-Y833 PolarHBondContact O-N 3.03Å
834F30.3Very low33.3Very low137 Ų137138.3 Ų138.360%0.60167%0.674SS**  trans-83.5119.3175.3-70-66.6000110.7K832 A836K832-F834 VanDerWaalsContact C-N 3.25Å; K832-F834 HydrophobicContact CB-CD2 3.78Å; K832-F834 HydrophobicContact CB-CE2 3.39Å; K832-F834 HydrophobicContact CB-CZ 3.84Å; K832-F834 HydrophobicContact CD-CE2 3.78Å; K832-F834 HydrophobicContact CD-CZ 3.6Å; K832-F834 HydrophobicContact CG-CE2 4.22Å; K832-F834 HydrophobicContact CG-CZ 4.36Å; K832-F834 WeakPolarHBondContact O-CD2 3.37Å; K832-F834 PolarHBondContact O-N 2.86Å; F834-A836 PolarHBondContact O-N 3.49Å
835Y26.8Very low32.9Very low216 Ų216140.9 Ų140.985%0.84769%0.692SS**  trans-74.1106.7170.2-132.5-85.2000109.3
836A29.1Very low32.7Very low92 Ų92146.9 Ų146.976%0.7672%0.72SS**  trans-118.265.7-171.600000113F834F834-A836 PolarHBondContact O-N 3.49Å
837K27.9Very low32.5Very low172 Ų172147.7 Ų147.775%0.74873%0.726SS**  trans-70.2133.3159.2-76.9-174.8176.1178.80108.8
838T33Very low32.3Very low127 Ų127153.7 Ų153.778%0.77975%0.747SS**SBendtrans59115.8175.4560000117.6R840T838-R840 PolarHBondContact O-N 3.31Å
839M30.5Very low31.8Very low195 Ų195153.6 Ų153.696%0.96176%0.759SS**SBendtrans-73.781.1168.8-63.5-172.9-163.200111.4
840R33.2Very low31.6Very low230 Ų230157.6 Ų157.687%0.86877%0.771SS**SBendtrans-170.9126.8160.7-100.5145.1-164.9-1545.5110.3T838T838-R840 PolarHBondContact O-N 3.31Å
841R34.1Very low31.4Very low254 Ų254161.1 Ų161.196%0.95879%0.791SS**SBendtrans82159.8-179.4-53.2179.3176.3-175.7-1.5115.4
842K31.5Very low31.3Very low206 Ų206161.5 Ų161.590%0.89680%0.8SS**  trans-68135.6-172.5-69.7177.6174.7178.60111.5
843A31.2Very low30.9Very low88 Ų88160 Ų16073%0.72780%0.803SS**  trans-76.6145.9166.700000111.2
844I33Very low30.9Very low159 Ų159154.5 Ų154.582%0.81580%0.796SS**  trans-113.3143.7175.1-61.2170.9000107.1
845T32.3Very low31.1Very low119 Ų119154.2 Ų154.273%0.7380%0.797SS**  trans-99.8128.6178.539.60000111.9
846E31.3Very low31.3Very low190 Ų190148.5 Ų148.589%0.88879%0.786SS**  trans-116.6147.8159.6-67.9-175.8134.200108.7
847E30.6Very low31.4Very low163 Ų163147.1 Ų147.176%0.76277%0.766SS**  trans-95.8137.7178.9-80.9-178.2125.200111.6
848I30.2Very low31.7Very low165 Ų165146.4 Ų146.485%0.84676%0.758SS**  trans-121.2108.5167.8-59.1178.6000107.4
849G30.2Very low31.9Very low64 Ų64144 Ų14466%0.6674%0.735SS**  trans-75.3124.4-178.200000112.3T851G849-T851 PolarHBondContact O-N 3.34Å
850I32.5Very low32.3Very low174 Ų174139.4 Ų139.489%0.89271%0.711SS**  trans-81.4105171.2-58.9172.9000108
851T29.9Very low32.7Very low124 Ų124132.8 Ų132.876%0.76170%0.697SS**  trans-89.7157.8173.252.10000111.6G849G849-T851 PolarHBondContact O-N 3.34Å
852N32.2Very low33.4Very low153 Ų153125.8 Ų125.882%0.81868%0.677SS**  trans87.8131.1165.1-111.5-21.3000120.3
853V28.8Very low34.5Very low118 Ų118119.5 Ų119.572%0.71565%0.651SS**  trans7392159.2-124.30000122.2
854S30.8Very low35.8Very low98 Ų98119.5 Ų119.569%0.68564%0.638SS**  7711.5126.377.80000125.9
855Q34.4Very low37.8Very low131 Ų131117.7 Ų117.761%0.61263%0.626SS**  trans-128.9123.9173.8-64.2-171.312.500115.3
856P30.1Very low40Very low97 Ų97112.3 Ų112.363%0.6359%0.594SS**  trans-102.7110173.735-27.1000112.4
857L32.1Very low42.3Very low62 Ų62110.5 Ų110.533%0.32559%0.589SS.*  trans-145.952.9-177.1-75.9177.2000113.2
858W32.9Very low44.4Very low157 Ų157106 Ų10660%0.59557%0.573SS**  trans-140.2143.8-175-30.6102.5000111.7I822I822-W858 HydrophobicContact CG2-CD2 4.11Å; I822-W858 HydrophobicContact CG2-CE3 3.33Å; I822-W858 HydrophobicContact CG2-CH2 4.42Å; I822-W858 HydrophobicContact CG2-CZ3 3.52Å
859W38.7Very low46.2Very low78 Ų78101.1 Ų101.130%0.29555%0.549SS..  trans-124.6155.6-177.943.975.3000111.2L808 C823 D824 Q825L808-W859 HydrophobicContact CD1-CD2 4.42Å; L808-W859 HydrophobicContact CD1-CG 4.12Å; C823-W859 VanDerWaalsContact O-CZ2 3.31Å; C823-W859 WeakPolarHBondContact O-CZ2 3.34Å; D824-W859 WeakPolarHBondContact O-CZ2 3.45Å; Q825-W859 HydrophobicContact CB-CH2 3.64Å; Q825-W859 HydrophobicContact CB-CZ2 4.32Å; Q825-W859 HydrophobicContact CB-CZ3 4.22Å; Q825-W859 VanDerWaalsContact N-CH2 3.34Å
860E38Very low47.8Very low98 Ų98108.3 Ų108.346%0.45856%0.556SS.*  trans-112.4139.2177.9-175.3175.7-142.600110.8F813 I862F813-E860 HydrophobicContact CE2-CB 3.82Å; F813-E860 HydrophobicContact CZ-CB 4.39Å; F813-E860 WeakPolarHBondContact CZ-OE2 3.24Å; E860-I862 VanDerWaalsContact C-N 3.31Å; E860-I862 HydrophobicContact CB-CD1 4.26Å; E860-I862 HydrophobicContact CB-CG1 3.9Å; E860-I862 HydrophobicContact CG-CD1 4.41Å; E860-I862 HydrophobicContact CG-CG1 3.71Å; E860-I862 PolarHBondContact O-N 3.04Å; E860-I862 WeakPolarHBondContact OE2-CD1 3.22Å
861T41.5Very low49.1Very low91 Ų91102.8 Ų102.856%0.55853%0.528SS*.  trans-80.776.4175.750.90000110.8L808L808-T861 HydrophobicContact CD2-CG2 3.93Å
862I49.3Very low50.9Low107 Ų10797.1 Ų97.155%0.54949%0.494SS..  trans-81.7-32.6-175.3-57.1176.4000112.5V811 E860V811-I862 HydrophobicContact CG1-CD1 4.4Å; E860-I862 VanDerWaalsContact C-N 3.31Å; E860-I862 HydrophobicContact CB-CD1 4.26Å; E860-I862 HydrophobicContact CB-CG1 3.9Å; E860-I862 HydrophobicContact CG-CD1 4.41Å; E860-I862 HydrophobicContact CG-CG1 3.71Å; E860-I862 PolarHBondContact O-N 3.04Å; E860-I862 WeakPolarHBondContact OE2-CD1 3.22Å
863E53.9Low52.3Low73 Ų7391 Ų9134%0.34146%0.462SS..  trans-118.9127.2-176.7-68.9173.1-154.600111.1R804R804-E863 IonicContact CZ-OE2 2.82Å; R804-E863 VanDerWaalsContact CZ-OE2 3.22Å; R804-E863 IonicContact NH1-OE2 2.66Å; R804-E863 PolarHBondContact NH1-OE2 2.88Å; R804-E863 IonicContact NH2-OE1 3.44Å; R804-E863 IonicContact NH2-OE2 2.78Å; R804-E863 PolarHBondContact NH2-OE2 2.93Å
864N59.2Low53.9Low88 Ų8889.9 Ų89.947%0.47146%0.457SS..  trans-95.41.4174.1-90.2-27.7000113.2K882 C883N864-K882 CarbonylContact O-C 3.47Å; N864-K882 VanDerWaalsContact O-CA 3.3Å; N864-K882 WeakPolarHBondContact O-CA 3.4Å; N864-C883 PolarHBondContact O-N 2.91Å
865H75.9Confident55.6Low121 Ų12188.7 Ų88.756%0.5644%0.443SS*.BIsolated β-bridgetrans-81.8140.2-172.5-64.8114.9000113E881H865-E881 VanDerWaalsContact CA-O 3.26Å; H865-E881 WeakPolarHBondContact CA-O 3.39Å
866C77.5Confident57.6Low7 Ų784.7 Ų84.75%0.04742%0.423CS..  trans-144.4157.5-177.760.20000112.2D871 C878 E881 K882C866-D871 HydrophobicContact CB-CB 3.72Å; C866-C878 VanDerWaalsContact C-SG 3.59Å; C866-C878 HydrophobicContact CB-CB 3.8Å; C866-C878 WeakPolarHBondContact CB-SG 3.05Å; C866-C878 WeakPolarHBondContact SG-CA 3.47Å; C866-C878 WeakPolarHBondContact SG-CB 3Å; C866-C878 CovalentContact SG-SG 2.03Å; C866-C878 PolarHBondContact SG-SG 3.4Å; C866-E881 PolarHBondContact N-O 3.42Å; C866-E881 WeakPolarHBondContact O-CA 3.34Å; C866-K882 PolarHBondContact SG-N 2.82Å
867L78.6Confident59.9Low152 Ų15280.2 Ų80.280%0.79639%0.394SS*.SBendtrans-110.5-28.4167.6-67.6170.8000111.2D871L867-D871 PolarHBondContact N-OD2 3.5Å
868T75.2Confident62.3Low69 Ų6978 Ų7842%0.42338%0.383SS..SBendtrans-141.9166.5-178.668.50000110.3R870 D871 C878T868-R870 PolarHBondContact O-N 3.49Å; T868-R870 VanDerWaalsContact O-N 3.11Å; T868-R870 PolarHBondContact OG1-N 2.84Å; T868-D871 PolarHBondContact N-OD2 2.03Å; T868-D871 WeakPolarHBondContact O-CB 3.34Å; T868-D871 PolarHBondContact O-N 3.38Å; T868-D871 PolarHBondContact OG1-OD2 2.89Å; T868-C878 VanDerWaalsContact C-CB 3.43Å; T868-C878 WeakPolarHBondContact O-CB 3.06Å
869D67.5Low64.6Low62 Ų6271 Ų7133%0.33236%0.359SS..G310 helixtrans-61.6-17.6174.1-60.3-75.6000113.8D871 C872 T877 C878 R902D869-D871 PolarHBondContact O-N 2.87Å; D869-C872 PolarHBondContact O-N 3.26Å; D869-T877 VanDerWaalsContact OD1-CA 3.25Å; D869-T877 WeakPolarHBondContact OD1-CA 3.05Å; D869-T877 WeakPolarHBondContact OD1-CB 3.41Å; D869-T877 PolarHBondContact OD1-OG1 3.08Å; D869-C878 PolarHBondContact OD1-N 2.71Å; D869-R902 IonicContact OD1-CZ 3.33Å; D869-R902 IonicContact OD1-NH1 3.44Å; D869-R902 PolarHBondContact OD1-NH1 3.12Å; D869-R902 IonicContact OD1-NH2 2.92Å; D869-R902 PolarHBondContact OD1-NH2 3.26Å; D869-R902 IonicContact OD2-CZ 3.19Å; D869-R902 IonicContact OD2-NH1 2.75Å; D869-R902 PolarHBondContact OD2-NH1 3.2Å; D869-R902 IonicContact OD2-NH2 2.79Å; D869-R902 PolarHBondContact OD2-NH2 3.07Å
870R63.9Low66.8Low215 Ų21575.9 Ų75.981%0.81138%0.377SS*.G310 helixtrans-72.7-18.2175.2-59.9-179.6176.7-177.7-1.6113T868 C872T868-R870 PolarHBondContact O-N 3.49Å; T868-R870 VanDerWaalsContact O-N 3.11Å; T868-R870 PolarHBondContact OG1-N 2.84Å; R870-C872 PolarHBondContact O-N 3.44Å
871D61.4Low69Low57 Ų5777.5 Ų77.531%0.30539%0.385SS..G310 helixtrans-87.811.6174.7-48.4-63.4000111.8G807 C866 L867 T868 D869 C883G807-D871 VanDerWaalsContact CA-C 3.41Å; G807-D871 WeakPolarHBondContact CA-O 3.4Å; C866-D871 HydrophobicContact CB-CB 3.72Å; L867-D871 PolarHBondContact N-OD2 3.5Å; T868-D871 PolarHBondContact N-OD2 2.03Å; T868-D871 WeakPolarHBondContact O-CB 3.34Å; T868-D871 PolarHBondContact O-N 3.38Å; T868-D871 PolarHBondContact OG1-OD2 2.89Å; D869-D871 PolarHBondContact O-N 2.87Å; D871-C883 PolarHBondContact O-SG 3.22Å
872C66.4Low71Confident6 Ų678 Ų784%0.04138%0.379CS..SBendtrans-122.8163.5177.4-59.30000111.5N806 D869 R870 K876 C883N806-C872 CarbonylContact C-O 3.56Å; N806-C872 CarbonylContact O-C 3.5Å; D869-C872 PolarHBondContact O-N 3.26Å; R870-C872 PolarHBondContact O-N 3.44Å; C872-K876 HydrophobicContact CB-CB 3.91Å; C872-C883 WeakPolarHBondContact CA-SG 3.24Å; C872-C883 HydrophobicContact CB-CB 3.86Å; C872-C883 WeakPolarHBondContact CB-SG 3.38Å; C872-C883 VanDerWaalsContact SG-CA 3.51Å; C872-C883 WeakPolarHBondContact SG-CB 3.37Å; C872-C883 CovalentContact SG-SG 2.04Å; C872-C883 PolarHBondContact SG-SG 2.79Å
873T62.3Low72.3Confident25 Ų2573.6 Ų73.615%0.15336%0.357CS..  trans-71.6155.9170.350.60000110.8L808 D875 K876L808-T873 HydrophobicContact CD1-CG2 4.39Å; L808-T873 HydrophobicContact CD2-CG2 4.41Å; L808-T873 HydrophobicContact CG-CG2 4.28Å; T873-D875 WeakPolarHBondContact CB-OD1 3.33Å; T873-D875 PolarHBondContact O-N 2.03Å; T873-D875 PolarHBondContact OG1-OD1 2.84Å; T873-K876 WeakPolarHBondContact O-CA 3.35Å; T873-K876 WeakPolarHBondContact O-CB 3.46Å; T873-K876 PolarHBondContact O-N 2.05Å; T873-K876 VanDerWaalsContact OG1-CD 3.31Å; T873-K876 WeakPolarHBondContact OG1-CD 3.07Å; T873-K876 WeakPolarHBondContact OG1-CG 3.48Å
874P62.4Low73.8Confident93 Ų9372.4 Ų72.460%0.60435%0.35SS*.THydrogen-bonded Turntrans-62-15.9-174.7-25.635.6000116K876P874-K876 VanDerWaalsContact C-N 3.32Å
875D65.2Low74.9Confident73 Ų7372.2 Ų72.239%0.3935%0.345SS..THydrogen-bonded Turntrans-89.26.817371.3-48.2000113.4T873 K885 L886T873-D875 WeakPolarHBondContact CB-OD1 3.33Å; T873-D875 PolarHBondContact O-N 2.03Å; T873-D875 PolarHBondContact OG1-OD1 2.84Å; D875-K885 WeakPolarHBondContact O-CG 3.08Å; D875-L886 PolarHBondContact O-N 3.43Å
876K77.3Confident75.2Confident47 Ų4768.6 Ų68.620%0.20433%0.33CS..EExtended strand (participates in β ladder)trans-131163.3-175.6-66.1-174.5-169.5-179.80112.3C872 T873 P874 C883 Y884C872-K876 HydrophobicContact CB-CB 3.91Å; T873-K876 WeakPolarHBondContact O-CA 3.35Å; T873-K876 WeakPolarHBondContact O-CB 3.46Å; T873-K876 PolarHBondContact O-N 2.05Å; T873-K876 VanDerWaalsContact OG1-CD 3.31Å; T873-K876 WeakPolarHBondContact OG1-CD 3.07Å; T873-K876 WeakPolarHBondContact OG1-CG 3.48Å; P874-K876 VanDerWaalsContact C-N 3.32Å; K876-C883 HydrophobicContact CB-CB 4.38Å; K876-C883 HydrophobicContact CD-CB 3.87Å; K876-Y884 CarbonylContact C-O 3.57Å; K876-Y884 WeakPolarHBondContact CA-O 2.97Å; K876-Y884 WeakPolarHBondContact CB-O 3.4Å
877T78.3Confident75.5Confident3 Ų368.5 Ų68.52%0.01833%0.328CS..EExtended strand (participates in β ladder)trans-134.4145.4175.5175.50000110.2D869 V879 C883 Y884 L886 R902D869-T877 VanDerWaalsContact OD1-CA 3.25Å; D869-T877 WeakPolarHBondContact OD1-CA 3.05Å; D869-T877 WeakPolarHBondContact OD1-CB 3.41Å; D869-T877 PolarHBondContact OD1-OG1 3.08Å; T877-V879 HydrophobicContact CG2-CG2 4.09Å; T877-C883 WeakPolarHBondContact O-CA 3.31Å; T877-Y884 PolarHBondContact N-O 3.41Å; T877-Y884 PolarHBondContact O-N 3.07Å; T877-L886 HydrophobicContact CG2-CD2 3.65Å; T877-L886 HydrophobicContact CG2-CG 4.12Å; T877-R902 HydrophobicContact CG2-CB 4.33Å; T877-R902 HydrophobicContact CG2-CG 4.15Å; T877-R902 PolarHBondContact OG1-NE 3.28Å; T877-R902 VanDerWaalsContact OG1-NE 3.13Å; T877-R902 PolarHBondContact OG1-NH2 2.98Å
878C82.5Confident75.6Confident15 Ų1566.9 Ų66.910%0.10132%0.315CS..EExtended strand (participates in β ladder)trans-80.6122.2175.3-170.70000110.2C866 T868 D869 R902C866-C878 VanDerWaalsContact C-SG 3.59Å; C866-C878 HydrophobicContact CB-CB 3.8Å; C866-C878 WeakPolarHBondContact CB-SG 3.05Å; C866-C878 WeakPolarHBondContact SG-CA 3.47Å; C866-C878 WeakPolarHBondContact SG-CB 3Å; C866-C878 CovalentContact SG-SG 2.03Å; C866-C878 PolarHBondContact SG-SG 3.4Å; T868-C878 VanDerWaalsContact C-CB 3.43Å; T868-C878 WeakPolarHBondContact O-CB 3.06Å; D869-C878 PolarHBondContact OD1-N 2.71Å; C878-R902 PolarHBondContact O-NH2 3.34Å
879V81.7Confident75.7Confident12 Ų1263.9 Ų63.97%0.07330%0.297CS..EExtended strand (participates in β ladder)trans-139.9120.8176.5-172.30000108.3T877 E881 K882 Y884 L896 E898T877-V879 HydrophobicContact CG2-CG2 4.09Å; V879-E881 PolarHBondContact O-N 2.05Å; V879-K882 PolarHBondContact N-O 3.15Å; V879-K882 PolarHBondContact O-N 3.48Å; V879-K882 VanDerWaalsContact O-N 3.08Å; V879-K882 VanDerWaalsContact O-O 3.13Å; V879-Y884 HydrophobicContact CB-CD2 3.91Å; V879-Y884 HydrophobicContact CB-CE2 4.36Å; V879-Y884 HydrophobicContact CG2-CD2 4.46Å; V879-L896 HydrophobicContact CB-CD1 4.38Å; V879-L896 HydrophobicContact CG1-CD1 3.74Å; V879-E898 HydrophobicContact CB-CB 4.41Å; V879-E898 HydrophobicContact CG1-CB 3.78Å; V879-E898 HydrophobicContact CG1-CG 3.79Å; V879-E898 HydrophobicContact CG2-CB 3.68Å; V879-E898 HydrophobicContact CG2-CG 4.49Å
880R84Confident76.1Confident179 Ų17962.6 Ų62.668%0.67530%0.298SS*.THydrogen-bonded Turntrans49.856178.9-56.8172.7-153.9-168.26.8112K882 E898R880-K882 PolarHBondContact O-N 3.33Å; R880-K882 VanDerWaalsContact O-N 3.12Å; R880-E898 IonicContact CZ-OE1 3.61Å; R880-E898 IonicContact NE-OE1 3.54Å; R880-E898 PolarHBondContact NE-OE1 3.34Å; R880-E898 IonicContact NH2-OE1 3.24Å; R880-E898 PolarHBondContact NH2-OE1 2.74Å
881E84.9Confident77Confident133 Ų13355.7 Ų55.762%0.62128%0.275SS*.THydrogen-bonded Turntrans61.513.1180-54.5178.416400115.4H865 C866 V879H865-E881 VanDerWaalsContact CA-O 3.26Å; H865-E881 WeakPolarHBondContact CA-O 3.39Å; C866-E881 PolarHBondContact N-O 3.42Å; C866-E881 WeakPolarHBondContact O-CA 3.34Å; V879-E881 PolarHBondContact O-N 2.05Å
882K83.5Confident78.2Confident102 Ų10259.6 Ų59.644%0.44329%0.287SS..EExtended strand (participates in β ladder)trans-128.7140.2178.6-68.4178.4-177.4174.90113.9N864 C866 V879 R880 Y884N864-K882 CarbonylContact O-C 3.47Å; N864-K882 VanDerWaalsContact O-CA 3.3Å; N864-K882 WeakPolarHBondContact O-CA 3.4Å; C866-K882 PolarHBondContact SG-N 2.82Å; V879-K882 PolarHBondContact N-O 3.15Å; V879-K882 PolarHBondContact O-N 3.48Å; V879-K882 VanDerWaalsContact O-N 3.08Å; V879-K882 VanDerWaalsContact O-O 3.13Å; R880-K882 PolarHBondContact O-N 3.33Å; R880-K882 VanDerWaalsContact O-N 3.12Å; K882-Y884 HydrophobicContact CB-CD2 4.21Å; K882-Y884 HydrophobicContact CB-CE2 3.79Å; K882-Y884 WeakPolarHBondContact O-CD2 3.36Å; K882-Y884 PolarHBondContact O-N 2.98Å
883C77.7Confident79.1Confident14 Ų1461.3 Ų61.310%0.09531%0.305CS..EExtended strand (participates in β ladder)trans-80.4102.5174.6-66.80000111.8N864 D871 C872 K876 T877N864-C883 PolarHBondContact O-N 2.91Å; D871-C883 PolarHBondContact O-SG 3.22Å; C872-C883 WeakPolarHBondContact CA-SG 3.24Å; C872-C883 HydrophobicContact CB-CB 3.86Å; C872-C883 WeakPolarHBondContact CB-SG 3.38Å; C872-C883 VanDerWaalsContact SG-CA 3.51Å; C872-C883 WeakPolarHBondContact SG-CB 3.37Å; C872-C883 CovalentContact SG-SG 2.04Å; C872-C883 PolarHBondContact SG-SG 2.79Å; K876-C883 HydrophobicContact CB-CB 4.38Å; K876-C883 HydrophobicContact CD-CB 3.87Å; T877-C883 WeakPolarHBondContact O-CA 3.31Å
884Y84Confident80.3Confident48 Ų4860.2 Ų60.219%0.18830%0.298CS..EExtended strand (participates in β ladder)trans-96.1152.3174.4-73.7-84.7000111.9K876 T877 V879 K882 E895 L896 Q899K876-Y884 CarbonylContact C-O 3.57Å; K876-Y884 WeakPolarHBondContact CA-O 2.97Å; K876-Y884 WeakPolarHBondContact CB-O 3.4Å; T877-Y884 PolarHBondContact N-O 3.41Å; T877-Y884 PolarHBondContact O-N 3.07Å; V879-Y884 HydrophobicContact CB-CD2 3.91Å; V879-Y884 HydrophobicContact CB-CE2 4.36Å; V879-Y884 HydrophobicContact CG2-CD2 4.46Å; K882-Y884 HydrophobicContact CB-CD2 4.21Å; K882-Y884 HydrophobicContact CB-CE2 3.79Å; K882-Y884 WeakPolarHBondContact O-CD2 3.36Å; K882-Y884 PolarHBondContact O-N 2.98Å; Y884-E895 HydrophobicContact CE1-CB 4.47Å; Y884-E895 WeakPolarHBondContact CE1-OE2 3.36Å; Y884-L896 HydrophobicContact CD2-CD1 4.22Å; Y884-L896 HydrophobicContact CE1-CD1 4.48Å; Y884-L896 HydrophobicContact CE2-CD1 3.67Å; Y884-Q899 HydrophobicContact CD1-CG 4.37Å; Y884-Q899 HydrophobicContact CG-CG 4.14Å
885K82.1Confident81.5Confident83 Ų8361.9 Ų61.936%0.36130%0.298SS..EExtended strand (participates in β ladder)trans-67138.3176.1-161.7-155162.6-143.70110.7D875 L887 E891D875-K885 WeakPolarHBondContact O-CG 3.08Å; K885-L887 HydrophobicContact CD-CD2 3.8Å; K885-L887 HydrophobicContact CD-CG 4.4Å; K885-E891 VanDerWaalsContact NZ-CD 3.3Å; K885-E891 IonicContact NZ-OE1 2.91Å; K885-E891 PolarHBondContact NZ-OE1 3.05Å; K885-E891 IonicContact NZ-OE2 3.04Å; K885-E891 PolarHBondContact NZ-OE2 2.03Å
886L82.4Confident82.7Confident46 Ų4659.8 Ų59.824%0.24129%0.287CS..PPolyproline II helixtrans-70.2128.6163.8-72165.8000109.2D875 T877 R902D875-L886 PolarHBondContact O-N 3.43Å; T877-L886 HydrophobicContact CG2-CD2 3.65Å; T877-L886 HydrophobicContact CG2-CG 4.12Å; L886-R902 HydrophobicContact CD2-CB 3.49Å; L886-R902 VanDerWaalsContact CD2-CB 3.49Å
887L84.4Confident83.2Confident4 Ų461.4 Ų61.42%0.02130%0.298CS..  trans-126.9125.4-171.2-73168.4000111.9K885 E891 C894 Q899 T903 C920K885-L887 HydrophobicContact CD-CD2 3.8Å; K885-L887 HydrophobicContact CD-CG 4.4Å; L887-E891 WeakPolarHBondContact CA-OE2 3.37Å; L887-E891 HydrophobicContact CB-CB 4.42Å; L887-E891 HydrophobicContact CD2-CB 3.76Å; L887-C894 HydrophobicContact CD1-CB 3.59Å; L887-Q899 HydrophobicContact CD1-CB 4.28Å; L887-Q899 PolarHBondContact N-O 2.93Å; L887-Q899 VanDerWaalsContact N-O 3.1Å; L887-T903 PolarHBondContact N-OG1 3.42Å; L887-T903 VanDerWaalsContact N-OG1 3.13Å; L887-T903 WeakPolarHBondContact O-CB 3.46Å; L887-T903 PolarHBondContact O-OG1 2.85Å; L887-C920 HydrophobicContact CB-CB 4.44Å; L887-C920 WeakPolarHBondContact CB-SG 3.01Å
888K80.3Confident83.7Confident119 Ų11964 Ų6452%0.51731%0.309SS..  trans-78.3157.4178.4-66.6-174.7178.9-170.40111.9G890 E891 T903 C920K888-G890 PolarHBondContact O-N 2.86Å; K888-G890 VanDerWaalsContact O-N 3.17Å; K888-E891 HydrophobicContact CB-CG 4.18Å; K888-E891 PolarHBondContact N-OE2 2.89Å; K888-E891 WeakPolarHBondContact O-CB 3.05Å; K888-E891 PolarHBondContact O-N 3.05Å; K888-T903 HydrophobicContact CG-CG2 3.75Å; K888-C920 WeakPolarHBondContact O-CB 3.05Å
889P77.3Confident83.9Confident5 Ų563.4 Ų63.43%0.03231%0.305CS..THydrogen-bonded Turntrans-54.5122173.4-29.940.3000112.1L904 T907 Y927 F931P889-L904 HydrophobicContact CG-CD2 4.18Å; P889-T907 HydrophobicContact CG-CG2 3.63Å; P889-Y927 HydrophobicContact CB-CD1 3.8Å; P889-Y927 HydrophobicContact CB-CE1 3.55Å; P889-F931 HydrophobicContact CB-CB 4.45Å; P889-F931 VanDerWaalsContact CG-O 3.26Å; P889-F931 WeakPolarHBondContact CG-O 3.18Å; P889-F931 WeakPolarHBondContact O-CD1 2.98Å
890G76.9Confident84.2Confident35 Ų3562.9 Ų62.936%0.36130%0.302SS..THydrogen-bonded Turntrans97.4-13.2-174.300000115K888 C920K888-G890 PolarHBondContact O-N 2.86Å; K888-G890 VanDerWaalsContact O-N 3.17Å; G890-C920 PolarHBondContact N-O 2.95Å
891E82.2Confident84.3Confident70 Ų7058.1 Ų58.133%0.32729%0.29SS..  trans-75.3140.1172.7-68.5-165.6117.600111.9K885 L887 K888 Y919 C920K885-E891 VanDerWaalsContact NZ-CD 3.3Å; K885-E891 IonicContact NZ-OE1 2.91Å; K885-E891 PolarHBondContact NZ-OE1 3.05Å; K885-E891 IonicContact NZ-OE2 3.04Å; K885-E891 PolarHBondContact NZ-OE2 2.03Å; L887-E891 WeakPolarHBondContact CA-OE2 3.37Å; L887-E891 HydrophobicContact CB-CB 4.42Å; L887-E891 HydrophobicContact CD2-CB 3.76Å; K888-E891 HydrophobicContact CB-CG 4.18Å; K888-E891 PolarHBondContact N-OE2 2.89Å; K888-E891 WeakPolarHBondContact O-CB 3.05Å; K888-E891 PolarHBondContact O-N 3.05Å; E891-Y919 CarbonylContact O-C 3.54Å; E891-Y919 VanDerWaalsContact O-CA 3.26Å; E891-Y919 WeakPolarHBondContact O-CA 3.27Å; E891-Y919 WeakPolarHBondContact O-CB 3.39Å; E891-C920 PolarHBondContact O-N 3.06Å
892Y86.5Confident84.1Confident140 Ų14058.1 Ų58.155%0.54928%0.284SS..EExtended strand (participates in β ladder)trans-95152.4177.2-69-102.8000110.9I917 Y919Y892-I917 HydrophobicContact CD1-CG2 4.34Å; Y892-Y919 HydrophobicContact CD1-CD1 4.45Å; Y892-Y919 HydrophobicContact CD1-CG 4.47Å; Y892-Y919 AromaticContact CE1-CD1 3.99Å; Y892-Y919 HydrophobicContact CE1-CD1 3.99Å; Y892-Y919 HydrophobicContact CE1-CG 4.24Å
893G85.1Confident83.9Confident41 Ų4155.5 Ų55.542%0.42328%0.277SS..EExtended strand (participates in β ladder)trans111.314.217800000114.8G918G893-G918 PolarHBondContact N-O 2.93Å
894C88.2Confident83.8Confident3 Ų357.6 Ų57.62%0.0229%0.287CS..EExtended strand (participates in β ladder)trans-79.4148.2174.367.80000111.4L887 C909 G918 Y919L887-C894 HydrophobicContact CD1-CB 3.59Å; C894-C909 HydrophobicContact CB-CB 3.82Å; C894-C909 WeakPolarHBondContact CB-SG 3.02Å; C894-C909 PolarHBondContact O-SG 2.99Å; C894-C909 WeakPolarHBondContact SG-CA 2.98Å; C894-C909 WeakPolarHBondContact SG-CB 3.31Å; C894-C909 CovalentContact SG-SG 2.04Å; C894-C909 PolarHBondContact SG-SG 3.21Å; C894-G918 PolarHBondContact N-O 3.06Å; C894-Y919 PolarHBondContact SG-N 3.44Å; C894-Y919 VanDerWaalsContact SG-N 3.38Å
895E87.4Confident83.6Confident128 Ų12862.8 Ų62.860%0.59831%0.313SS*.SBendtrans-122.2-19.1171.7-57.1176.7-17000112.1Y884 Q899Y884-E895 HydrophobicContact CE1-CB 4.47Å; Y884-E895 WeakPolarHBondContact CE1-OE2 3.36Å; E895-Q899 VanDerWaalsContact N-NE2 3.12Å
896L89.6Confident83.6Confident29 Ų2963 Ų6315%0.15232%0.315CS..SBendtrans-139.2146.9-172.6-65.9174.7000109.5V879 Y884 E898 Q899V879-L896 HydrophobicContact CB-CD1 4.38Å; V879-L896 HydrophobicContact CG1-CD1 3.74Å; Y884-L896 HydrophobicContact CD2-CD1 4.22Å; Y884-L896 HydrophobicContact CE1-CD1 4.48Å; Y884-L896 HydrophobicContact CE2-CD1 3.67Å; L896-E898 PolarHBondContact O-N 2.85Å; L896-Q899 HydrophobicContact CB-CG 4.26Å; L896-Q899 WeakPolarHBondContact O-CB 3.02Å; L896-Q899 PolarHBondContact O-N 3.36Å
897N89.1Confident83.8Confident81 Ų8161.1 Ų61.143%0.43331%0.306SS..Hα-helixtrans-63.5-34.1179.2-70.1-27000111.5Q899 C900 N901 C909N897-Q899 PolarHBondContact O-N 3.34Å; N897-C900 PolarHBondContact O-N 3.35Å; N897-N901 WeakPolarHBondContact O-CB 3.35Å; N897-N901 PolarHBondContact O-N 3.08Å; N897-C909 PolarHBondContact OD1-N 3.29Å
898E87.7Confident84.1Confident56 Ų5664 Ų6426%0.26232%0.318SS..Hα-helixtrans-53.2-33.6178-60.692.712400112.5V879 R880 L896 C900 R902V879-E898 HydrophobicContact CB-CB 4.41Å; V879-E898 HydrophobicContact CG1-CB 3.78Å; V879-E898 HydrophobicContact CG1-CG 3.79Å; V879-E898 HydrophobicContact CG2-CB 3.68Å; V879-E898 HydrophobicContact CG2-CG 4.49Å; R880-E898 IonicContact CZ-OE1 3.61Å; R880-E898 IonicContact NE-OE1 3.54Å; R880-E898 PolarHBondContact NE-OE1 3.34Å; R880-E898 IonicContact NH2-OE1 3.24Å; R880-E898 PolarHBondContact NH2-OE1 2.74Å; L896-E898 PolarHBondContact O-N 2.85Å; E898-C900 VanDerWaalsContact C-N 3.33Å; E898-C900 PolarHBondContact O-N 2.93Å; E898-R902 VanDerWaalsContact O-CB 3.29Å; E898-R902 WeakPolarHBondContact O-CB 3.3Å; E898-R902 WeakPolarHBondContact O-CG 3.48Å; E898-R902 PolarHBondContact O-N 3.03Å
899Q87.2Confident84.6Confident4 Ų459 Ų592%0.01930%0.298CS..Hα-helixtrans-66.4-34.5178.4-59.3-17739.900113Y884 L887 E895 L896 N897 T903Y884-Q899 HydrophobicContact CD1-CG 4.37Å; Y884-Q899 HydrophobicContact CG-CG 4.14Å; L887-Q899 HydrophobicContact CD1-CB 4.28Å; L887-Q899 PolarHBondContact N-O 2.93Å; L887-Q899 VanDerWaalsContact N-O 3.1Å; E895-Q899 VanDerWaalsContact N-NE2 3.12Å; L896-Q899 HydrophobicContact CB-CG 4.26Å; L896-Q899 WeakPolarHBondContact O-CB 3.02Å; L896-Q899 PolarHBondContact O-N 3.36Å; N897-Q899 PolarHBondContact O-N 3.34Å; Q899-T903 PolarHBondContact O-OG1 3.41Å
900C87.2Confident85.2Confident0 Ų061.4 Ų61.40%031%0.308CS..Hα-helixtrans-82.6-53.4176.1-46.40000110N897 E898 R902 T903 L904 T907 C920N897-C900 PolarHBondContact O-N 3.35Å; E898-C900 VanDerWaalsContact C-N 3.33Å; E898-C900 PolarHBondContact O-N 2.93Å; C900-R902 VanDerWaalsContact C-N 3.25Å; C900-R902 PolarHBondContact O-N 2.84Å; C900-T903 WeakPolarHBondContact O-CA 3.33Å; C900-T903 VanDerWaalsContact O-CB 3.31Å; C900-T903 WeakPolarHBondContact O-CB 3.27Å; C900-T903 PolarHBondContact O-N 2.85Å; C900-L904 PolarHBondContact O-N 3.17Å; C900-L904 VanDerWaalsContact O-N 3.09Å; C900-T907 WeakPolarHBondContact CB-OG1 3.2Å; C900-T907 PolarHBondContact O-OG1 3.29Å; C900-C920 VanDerWaalsContact CA-SG 3.51Å; C900-C920 HydrophobicContact CB-CB 3.69Å; C900-C920 WeakPolarHBondContact CB-SG 3.06Å; C900-C920 WeakPolarHBondContact SG-CA 3.47Å; C900-C920 WeakPolarHBondContact SG-CB 3.49Å; C900-C920 CovalentContact SG-SG 2.03Å; C900-C920 PolarHBondContact SG-SG 3.35Å
901N86.6Confident85.8Confident80 Ų8064.4 Ų64.443%0.42831%0.312SS..Hα-helixtrans-66.6-24.8-167.7-163.359.8000113.3N897 T903 L904 T907N897-N901 WeakPolarHBondContact O-CB 3.35Å; N897-N901 PolarHBondContact O-N 3.08Å; N901-T903 VanDerWaalsContact C-N 3.31Å; N901-L904 WeakPolarHBondContact CA-O 3.38Å; N901-L904 CarbonylContact O-C 3.48Å; N901-T907 WeakPolarHBondContact CA-OG1 3.37Å; N901-T907 PolarHBondContact N-OG1 2.7Å
902R81.7Confident85.7Confident132 Ų13262.3 Ų62.350%0.49831%0.307SS..THydrogen-bonded Turntrans-70.5-23.4170-70.9-84.1-151146.916.4113.6D869 T877 C878 L886 E898 C900D869-R902 IonicContact OD1-CZ 3.33Å; D869-R902 IonicContact OD1-NH1 3.44Å; D869-R902 PolarHBondContact OD1-NH1 3.12Å; D869-R902 IonicContact OD1-NH2 2.92Å; D869-R902 PolarHBondContact OD1-NH2 3.26Å; D869-R902 IonicContact OD2-CZ 3.19Å; D869-R902 IonicContact OD2-NH1 2.75Å; D869-R902 PolarHBondContact OD2-NH1 3.2Å; D869-R902 IonicContact OD2-NH2 2.79Å; D869-R902 PolarHBondContact OD2-NH2 3.07Å; T877-R902 HydrophobicContact CG2-CB 4.33Å; T877-R902 HydrophobicContact CG2-CG 4.15Å; T877-R902 PolarHBondContact OG1-NE 3.28Å; T877-R902 VanDerWaalsContact OG1-NE 3.13Å; T877-R902 PolarHBondContact OG1-NH2 2.98Å; C878-R902 PolarHBondContact O-NH2 3.34Å; L886-R902 HydrophobicContact CD2-CB 3.49Å; L886-R902 VanDerWaalsContact CD2-CB 3.49Å; E898-R902 VanDerWaalsContact O-CB 3.29Å; E898-R902 WeakPolarHBondContact O-CB 3.3Å; E898-R902 WeakPolarHBondContact O-CG 3.48Å; E898-R902 PolarHBondContact O-N 3.03Å; C900-R902 VanDerWaalsContact C-N 3.25Å; C900-R902 PolarHBondContact O-N 2.84Å
903T77.9Confident85.3Confident48 Ų4865.9 Ų65.929%0.29433%0.326SS..THydrogen-bonded Turntrans-90.6-36.3179.6-49.60000111.5L887 K888 Q899 C900 N901L887-T903 PolarHBondContact N-OG1 3.42Å; L887-T903 VanDerWaalsContact N-OG1 3.13Å; L887-T903 WeakPolarHBondContact O-CB 3.46Å; L887-T903 PolarHBondContact O-OG1 2.85Å; K888-T903 HydrophobicContact CG-CG2 3.75Å; Q899-T903 PolarHBondContact O-OG1 3.41Å; C900-T903 WeakPolarHBondContact O-CA 3.33Å; C900-T903 VanDerWaalsContact O-CB 3.31Å; C900-T903 WeakPolarHBondContact O-CB 3.27Å; C900-T903 PolarHBondContact O-N 2.85Å; N901-T903 VanDerWaalsContact C-N 3.31Å
904L76.7Confident84.8Confident58 Ų5871.5 Ų71.530%0.30435%0.346SS..SBendtrans-157.6135.3171-167.978.4000110.3P889 C900 N901 T907 C933P889-L904 HydrophobicContact CG-CD2 4.18Å; C900-L904 PolarHBondContact O-N 3.17Å; C900-L904 VanDerWaalsContact O-N 3.09Å; N901-L904 WeakPolarHBondContact CA-O 3.38Å; N901-L904 CarbonylContact O-C 3.48Å; L904-T907 HydrophobicContact CB-CG2 4.02Å; L904-T907 HydrophobicContact CD2-CG2 4.3Å; L904-T907 WeakPolarHBondContact O-CB 3.44Å; L904-T907 VanDerWaalsContact O-CG2 3.31Å; L904-T907 WeakPolarHBondContact O-CG2 3.5Å; L904-T907 PolarHBondContact O-OG1 2.04Å; L904-C933 HydrophobicContact CD2-CB 4.19Å; L904-C933 VanDerWaalsContact CD2-N 3.32Å
905E79.1Confident84.1Confident156 Ų15674.6 Ų74.673%0.72936%0.362SS*.THydrogen-bonded Turntrans-61.4160.9173.8-62.1-174.2167.800112.5T907E905-T907 PolarHBondContact O-N 2.03Å
906E81.8Confident83.7Confident89 Ų8974.3 Ų74.342%0.41637%0.371SS..THydrogen-bonded Turntrans58.921.1-170.1-58.6-168160.700115.2A923 K924E906-A923 HydrophobicContact CB-CB 4.4Å; E906-A923 WeakPolarHBondContact O-CB 3.35Å; E906-A923 PolarHBondContact O-N 3.03Å; E906-K924 VanDerWaalsContact OE1-CE 3.32Å; E906-K924 WeakPolarHBondContact OE1-CE 3.34Å; E906-K924 IonicContact OE1-NZ 2.83Å; E906-K924 PolarHBondContact OE1-NZ 2.82Å; E906-K924 WeakPolarHBondContact OE2-CE 3.39Å; E906-K924 IonicContact OE2-NZ 2.67Å; E906-K924 PolarHBondContact OE2-NZ 3.43Å
907T86.6Confident83.4Confident6 Ų677.3 Ų77.34%0.03739%0.386CS..EExtended strand (participates in β ladder)trans-109.6148.4174.767.60000112.7P889 C900 N901 L904 E905 R921 C933P889-T907 HydrophobicContact CG-CG2 3.63Å; C900-T907 WeakPolarHBondContact CB-OG1 3.2Å; C900-T907 PolarHBondContact O-OG1 3.29Å; N901-T907 WeakPolarHBondContact CA-OG1 3.37Å; N901-T907 PolarHBondContact N-OG1 2.7Å; L904-T907 HydrophobicContact CB-CG2 4.02Å; L904-T907 HydrophobicContact CD2-CG2 4.3Å; L904-T907 WeakPolarHBondContact O-CB 3.44Å; L904-T907 VanDerWaalsContact O-CG2 3.31Å; L904-T907 WeakPolarHBondContact O-CG2 3.5Å; L904-T907 PolarHBondContact O-OG1 2.04Å; E905-T907 PolarHBondContact O-N 2.03Å; T907-R921 WeakPolarHBondContact CA-O 2.99Å; T907-C933 WeakPolarHBondContact CG2-SG 3.39Å
908F90.7Very high83.4Confident65 Ų6573.5 Ų73.529%0.28537%0.366SS..EExtended strand (participates in β ladder)trans-145.2159.9-179.176.1-75.8000110.9F910 R921F908-F910 HydrophobicContact CE2-CB 3.93Å; F908-F910 AromaticContact CE2-CD2 3.85Å; F908-F910 HydrophobicContact CE2-CD2 3.85Å; F908-F910 HydrophobicContact CE2-CG 4.39Å; F908-F910 HydrophobicContact CZ-CB 4.18Å; F908-F910 AromaticContact CZ-CD2 3.95Å; F908-F910 HydrophobicContact CZ-CD2 3.95Å; F908-F910 HydrophobicContact CZ-CG 4.48Å; F908-F910 PolarHBondContact O-N 2.04Å; F908-R921 HydrophobicContact CD1-CB 4.4Å; F908-R921 WeakPolarHBondContact CD1-O 3.49Å; F908-R921 HydrophobicContact CE1-CB 3.99Å; F908-R921 HydrophobicContact CE1-CG 4.2Å; F908-R921 HydrophobicContact CZ-CB 4.32Å; F908-R921 HydrophobicContact CZ-CG 4.48Å; F908-R921 PolarHBondContact N-O 3.38Å; F908-R921 PolarHBondContact O-N 2.82Å
909C91.1Very high83.4Confident13 Ų1372.5 Ų72.59%0.08836%0.36CS..EExtended strand (participates in β ladder)trans-82.7116178.1-172.90000110C894 N897C894-C909 HydrophobicContact CB-CB 3.82Å; C894-C909 WeakPolarHBondContact CB-SG 3.02Å; C894-C909 PolarHBondContact O-SG 2.99Å; C894-C909 WeakPolarHBondContact SG-CA 2.98Å; C894-C909 WeakPolarHBondContact SG-CB 3.31Å; C894-C909 CovalentContact SG-SG 2.04Å; C894-C909 PolarHBondContact SG-SG 3.21Å; N897-C909 PolarHBondContact OD1-N 3.29Å
910F90.9Very high83.5Confident55 Ų5572.3 Ų72.324%0.24136%0.359CS..EExtended strand (participates in β ladder)trans-107.2116-179.2-178.3-92.4000110.9F908 A912 Y919 R921F908-F910 HydrophobicContact CE2-CB 3.93Å; F908-F910 AromaticContact CE2-CD2 3.85Å; F908-F910 HydrophobicContact CE2-CD2 3.85Å; F908-F910 HydrophobicContact CE2-CG 4.39Å; F908-F910 HydrophobicContact CZ-CB 4.18Å; F908-F910 AromaticContact CZ-CD2 3.95Å; F908-F910 HydrophobicContact CZ-CD2 3.95Å; F908-F910 HydrophobicContact CZ-CG 4.48Å; F908-F910 PolarHBondContact O-N 2.04Å; F910-A912 HydrophobicContact CE1-CB 3.93Å; F910-Y919 HydrophobicContact CD1-CD1 4.4Å; F910-Y919 AromaticContact CD1-CE1 3.58Å; F910-Y919 HydrophobicContact CD1-CE1 3.58Å; F910-Y919 AromaticContact CD1-CZ 3.68Å; F910-Y919 HydrophobicContact CE1-CE1 4.26Å; F910-Y919 PolarHBondContact N-O 2.86Å; F910-Y919 PolarHBondContact O-N 3.37Å; F910-R921 HydrophobicContact CB-CB 3.77Å; F910-R921 HydrophobicContact CB-CG 4.41Å; F910-R921 VanDerWaalsContact CE1-NH1 3.28Å
911H88.9Confident83.5Confident98 Ų9874 Ų7445%0.45437%0.365SS..  trans-92.3120.8167.3-64.3-100.4000109.4G918H911-G918 PolarHBondContact CE1-N 2.9Å; H911-G918 PolarHBondContact ND1-N 3.5Å
912A80.6Confident83.4Confident27 Ų2770.2 Ų70.222%0.22335%0.345CS..  trans-77.8143.2170.200000109.6F910 N914 I915F910-A912 HydrophobicContact CE1-CB 3.93Å; A912-N914 PolarHBondContact O-N 3.42Å; A912-I915 HydrophobicContact CB-CB 4.16Å; A912-I915 HydrophobicContact CB-CD1 4.01Å; A912-I915 HydrophobicContact CB-CG1 4.02Å; A912-I915 PolarHBondContact O-N 3.33Å
913K77.8Confident83.3Confident215 Ų21566.8 Ų66.894%0.93535%0.345SS*.THydrogen-bonded Turntrans-53.4-20.7-176.9-73.2-170173.1-172.70115.4
914N75.1Confident83Confident158 Ų15867.4 Ų67.485%0.84534%0.343SS*.THydrogen-bonded Turntrans-117.112-177.3-58.17000113.2A912A912-N914 PolarHBondContact O-N 3.42Å
915I73.4Confident82.6Confident69 Ų6972.3 Ų72.335%0.35436%0.358SS..  trans-130.5117.4-179.5-53.1178.6000108.8A912 I917A912-I915 HydrophobicContact CB-CB 4.16Å; A912-I915 HydrophobicContact CB-CD1 4.01Å; A912-I915 HydrophobicContact CB-CG1 4.02Å; A912-I915 PolarHBondContact O-N 3.33Å; I915-I917 VanDerWaalsContact C-N 3.25Å; I915-I917 HydrophobicContact CG2-CB 4.42Å; I915-I917 WeakPolarHBondContact CG2-O 3.41Å; I915-I917 PolarHBondContact O-N 2.03Å
916P78Confident81.4Confident121 Ų12169.8 Ų69.879%0.78635%0.349SS*.SBendtrans-70.7-21.9-17727.8-34.2000113.2
917I84.3Confident80.6Confident92 Ų9270 Ų7047%0.47235%0.346SS..SBendtrans-91.4121.4-179.8-58.7166000109.1Y892 I915Y892-I917 HydrophobicContact CD1-CG2 4.34Å; I915-I917 VanDerWaalsContact C-N 3.25Å; I915-I917 HydrophobicContact CG2-CB 4.42Å; I915-I917 WeakPolarHBondContact CG2-O 3.41Å; I915-I917 PolarHBondContact O-N 2.03Å
918G87.4Confident79.1Confident1 Ų171 Ų711%0.0136%0.359CS..EExtended strand (participates in β ladder)trans-70.4150171.900000111.8G893 C894 H911G893-G918 PolarHBondContact N-O 2.93Å; C894-G918 PolarHBondContact N-O 3.06Å; H911-G918 PolarHBondContact CE1-N 2.9Å; H911-G918 PolarHBondContact ND1-N 3.5Å
919Y89.3Confident77.2Confident35 Ų3577 Ų7714%0.13739%0.385CS..EExtended strand (participates in β ladder)trans-128.9148.817172.5-92.4000112.1E891 Y892 C894 F910 R921E891-Y919 CarbonylContact O-C 3.54Å; E891-Y919 VanDerWaalsContact O-CA 3.26Å; E891-Y919 WeakPolarHBondContact O-CA 3.27Å; E891-Y919 WeakPolarHBondContact O-CB 3.39Å; Y892-Y919 HydrophobicContact CD1-CD1 4.45Å; Y892-Y919 HydrophobicContact CD1-CG 4.47Å; Y892-Y919 AromaticContact CE1-CD1 3.99Å; Y892-Y919 HydrophobicContact CE1-CD1 3.99Å; Y892-Y919 HydrophobicContact CE1-CG 4.24Å; C894-Y919 PolarHBondContact SG-N 3.44Å; C894-Y919 VanDerWaalsContact SG-N 3.38Å; F910-Y919 HydrophobicContact CD1-CD1 4.4Å; F910-Y919 AromaticContact CD1-CE1 3.58Å; F910-Y919 HydrophobicContact CD1-CE1 3.58Å; F910-Y919 AromaticContact CD1-CZ 3.68Å; F910-Y919 HydrophobicContact CE1-CE1 4.26Å; F910-Y919 PolarHBondContact N-O 2.86Å; F910-Y919 PolarHBondContact O-N 3.37Å; Y919-R921 HydrophobicContact CD2-CB 4.36Å; Y919-R921 HydrophobicContact CE2-CB 3.96Å; Y919-R921 HydrophobicContact CE2-CG 4.04Å; Y919-R921 PolarHBondContact O-N 2.93Å
920C88.4Confident75.5Confident0 Ų082.2 Ų82.20%041%0.408CS..EExtended strand (participates in β ladder)trans-72.9125.5-179.6-73.10000111.1L887 K888 G890 E891 C900L887-C920 HydrophobicContact CB-CB 4.44Å; L887-C920 WeakPolarHBondContact CB-SG 3.01Å; K888-C920 WeakPolarHBondContact O-CB 3.05Å; G890-C920 PolarHBondContact N-O 2.95Å; E891-C920 PolarHBondContact O-N 3.06Å; C900-C920 VanDerWaalsContact CA-SG 3.51Å; C900-C920 HydrophobicContact CB-CB 3.69Å; C900-C920 WeakPolarHBondContact CB-SG 3.06Å; C900-C920 WeakPolarHBondContact SG-CA 3.47Å; C900-C920 WeakPolarHBondContact SG-CB 3.49Å; C900-C920 CovalentContact SG-SG 2.03Å; C900-C920 PolarHBondContact SG-SG 3.35Å
921R86.9Confident73.9Confident37 Ų3785.5 Ų85.514%0.1442%0.422CS..EExtended strand (participates in β ladder)trans-129.1136.3-171.9-166.3176.7-166.8167.710.3110.6T907 F908 F910 Y919T907-R921 WeakPolarHBondContact CA-O 2.99Å; F908-R921 HydrophobicContact CD1-CB 4.4Å; F908-R921 WeakPolarHBondContact CD1-O 3.49Å; F908-R921 HydrophobicContact CE1-CB 3.99Å; F908-R921 HydrophobicContact CE1-CG 4.2Å; F908-R921 HydrophobicContact CZ-CB 4.32Å; F908-R921 HydrophobicContact CZ-CG 4.48Å; F908-R921 PolarHBondContact N-O 3.38Å; F908-R921 PolarHBondContact O-N 2.82Å; F910-R921 HydrophobicContact CB-CB 3.77Å; F910-R921 HydrophobicContact CB-CG 4.41Å; F910-R921 VanDerWaalsContact CE1-NH1 3.28Å; Y919-R921 HydrophobicContact CD2-CB 4.36Å; Y919-R921 HydrophobicContact CE2-CB 3.96Å; Y919-R921 HydrophobicContact CE2-CG 4.04Å; Y919-R921 PolarHBondContact O-N 2.93Å
922C84.1Confident72.5Confident0 Ų088 Ų880%043%0.428CS..EExtended strand (participates in β ladder)trans-63.8135.4168-66.80000110.5K924 R925 L926 C933C922-K924 VanDerWaalsContact C-N 3.26Å; C922-K924 PolarHBondContact O-N 2.86Å; C922-R925 WeakPolarHBondContact O-CA 3.47Å; C922-R925 PolarHBondContact O-N 3.47Å; C922-L926 WeakPolarHBondContact CB-O 3.24Å; C922-L926 PolarHBondContact SG-O 3.12Å; C922-C933 WeakPolarHBondContact CA-SG 2.97Å; C922-C933 HydrophobicContact CB-CB 3.67Å; C922-C933 WeakPolarHBondContact CB-SG 3.46Å; C922-C933 WeakPolarHBondContact SG-CA 3.45Å; C922-C933 WeakPolarHBondContact SG-CB 3.42Å; C922-C933 CovalentContact SG-SG 2.03Å; C922-C933 PolarHBondContact SG-SG 3.15Å
923A80.9Confident71.7Confident59 Ų5987.8 Ų87.849%0.48842%0.424SS..THydrogen-bonded Turntrans-52-45.1179.400000112E906 R925E906-A923 HydrophobicContact CB-CB 4.4Å; E906-A923 WeakPolarHBondContact O-CB 3.35Å; E906-A923 PolarHBondContact O-N 3.03Å; A923-R925 VanDerWaalsContact C-N 3.29Å; A923-R925 PolarHBondContact O-N 2.93Å
924K70.4Confident70.6Confident62 Ų6281.6 Ų81.627%0.2741%0.407SS..THydrogen-bonded Turntrans-79.9-3.7178.2-63.1162.3-174155.80114.3E906 C922 L926 C934E906-K924 VanDerWaalsContact OE1-CE 3.32Å; E906-K924 WeakPolarHBondContact OE1-CE 3.34Å; E906-K924 IonicContact OE1-NZ 2.83Å; E906-K924 PolarHBondContact OE1-NZ 2.82Å; E906-K924 WeakPolarHBondContact OE2-CE 3.39Å; E906-K924 IonicContact OE2-NZ 2.67Å; E906-K924 PolarHBondContact OE2-NZ 3.43Å; C922-K924 VanDerWaalsContact C-N 3.26Å; C922-K924 PolarHBondContact O-N 2.86Å; K924-L926 PolarHBondContact O-N 2.03Å; K924-L926 VanDerWaalsContact O-N 3.15Å; K924-C934 WeakPolarHBondContact CB-O 3.26Å; K924-C934 VanDerWaalsContact CD-C 3.47Å; K924-C934 WeakPolarHBondContact CD-O 3.3Å; K924-C934 VanDerWaalsContact CD-OXT 3.27Å; K924-C934 WeakPolarHBondContact CD-OXT 3.28Å; K924-C934 PolarHBondContact NZ-OXT 2.86Å; K924-C934 VanDerWaalsContact NZ-OXT 3.1Å
925R68.1Low70.4Confident161 Ų16177.8 Ų77.861%0.60839%0.385SS*.  trans63.42-175.8-48.9178.2172.5-167.7-0.2116.2C922 A923 Y927C922-R925 WeakPolarHBondContact O-CA 3.47Å; C922-R925 PolarHBondContact O-N 3.47Å; A923-R925 VanDerWaalsContact C-N 3.29Å; A923-R925 PolarHBondContact O-N 2.93Å; R925-Y927 WeakPolarHBondContact O-CD2 3.28Å; R925-Y927 WeakPolarHBondContact O-CE2 2.98Å
926L54.2Low70.3Confident102 Ų10278.3 Ų78.353%0.53439%0.387SS..  trans-87.6140174.4-59.9173.3000110.1C922 K924 C934C922-L926 WeakPolarHBondContact CB-O 3.24Å; C922-L926 PolarHBondContact SG-O 3.12Å; K924-L926 PolarHBondContact O-N 2.03Å; K924-L926 VanDerWaalsContact O-N 3.15Å; L926-C934 HydrophobicContact CB-CB 3.94Å; L926-C934 WeakPolarHBondContact CB-O 3.43Å; L926-C934 HydrophobicContact CD1-CB 4.38Å
927Y66.3Low69.8Low93 Ų9375.9 Ų75.937%0.36537%0.365SS..BIsolated β-bridgetrans-125.1120.9177.4-62.6-104.6000107.5P889 R925P889-Y927 HydrophobicContact CB-CD1 3.8Å; P889-Y927 HydrophobicContact CB-CE1 3.55Å; R925-Y927 WeakPolarHBondContact O-CD2 3.28Å; R925-Y927 WeakPolarHBondContact O-CE2 2.98Å
928G55.3Low69Low29 Ų2974.9 Ų74.930%0.29936%0.359SS..  trans-91.7-172.5174.600000112.6F931 R932G928-F931 PolarHBondContact O-N 2.87Å; G928-R932 PolarHBondContact N-O 2.87Å
929F50.6Low67.8Low190 Ų19079.6 Ų79.683%0.83338%0.38SS*.G310 helixtrans-57.1149.4170.3-154.8-111000110.5F931 R932F929-F931 PolarHBondContact O-N 3.21Å; F929-R932 PolarHBondContact O-N 3.49Å
930E54Low66.4Low122 Ų12282.5 Ų82.557%0.5740%0.397SS*.G310 helixtrans57.421.5-173.6-49.6-178128.900116.1R932E930-R932 HydrophobicContact CB-CG 4.45Å; E930-R932 PolarHBondContact O-N 2.87Å; E930-R932 IonicContact OE2-CZ 2.7Å; E930-R932 VanDerWaalsContact OE2-CZ 3.24Å; E930-R932 IonicContact OE2-NE 3.69Å; E930-R932 PolarHBondContact OE2-NE 2.92Å; E930-R932 IonicContact OE2-NH2 3.24Å; E930-R932 PolarHBondContact OE2-NH2 2.78Å
931F57.7Low64.8Low125 Ų12588.4 Ų88.455%0.54843%0.425SS..G310 helixtrans63.721.5-176.2-50.7-91.5000114.5P889 G928 F929P889-F931 HydrophobicContact CB-CB 4.45Å; P889-F931 VanDerWaalsContact CG-O 3.26Å; P889-F931 WeakPolarHBondContact CG-O 3.18Å; P889-F931 WeakPolarHBondContact O-CD1 2.98Å; G928-F931 PolarHBondContact O-N 2.87Å; F929-F931 PolarHBondContact O-N 3.21Å
932R60.6Low63.1Low150 Ų15092.4 Ų92.457%0.56645%0.447SS*.  trans-67.2149.4172.4-60.5179.1-170.8-130.75.7110.5G928 F929 E930G928-R932 PolarHBondContact N-O 2.87Å; F929-R932 PolarHBondContact O-N 3.49Å; E930-R932 HydrophobicContact CB-CG 4.45Å; E930-R932 PolarHBondContact O-N 2.87Å; E930-R932 IonicContact OE2-CZ 2.7Å; E930-R932 VanDerWaalsContact OE2-CZ 3.24Å; E930-R932 IonicContact OE2-NE 3.69Å; E930-R932 PolarHBondContact OE2-NE 2.92Å; E930-R932 IonicContact OE2-NH2 3.24Å; E930-R932 PolarHBondContact OE2-NH2 2.78Å
933C62.4Low61.4Low23 Ų23100.1 Ų100.116%0.15548%0.484CS..BIsolated β-bridgetrans-80154168.3-59.50000110.7L904 T907 C922L904-C933 HydrophobicContact CD2-CB 4.19Å; L904-C933 VanDerWaalsContact CD2-N 3.32Å; T907-C933 WeakPolarHBondContact CG2-SG 3.39Å; C922-C933 WeakPolarHBondContact CA-SG 2.97Å; C922-C933 HydrophobicContact CB-CB 3.67Å; C922-C933 WeakPolarHBondContact CB-SG 3.46Å; C922-C933 WeakPolarHBondContact SG-CA 3.45Å; C922-C933 WeakPolarHBondContact SG-CB 3.42Å; C922-C933 CovalentContact SG-SG 2.03Å; C922-C933 PolarHBondContact SG-SG 3.15Å
934C56.1Low59.6Low85 Ų85103.8 Ų103.857%0.57448%0.484SS*.  trans-130.60178.7-60.30000110K924 L926K924-C934 WeakPolarHBondContact CB-O 3.26Å; K924-C934 VanDerWaalsContact CD-C 3.47Å; K924-C934 WeakPolarHBondContact CD-O 3.3Å; K924-C934 VanDerWaalsContact CD-OXT 3.27Å; K924-C934 WeakPolarHBondContact CD-OXT 3.28Å; K924-C934 PolarHBondContact NZ-OXT 2.86Å; K924-C934 VanDerWaalsContact NZ-OXT 3.1Å; L926-C934 HydrophobicContact CB-CB 3.94Å; L926-C934 WeakPolarHBondContact CB-O 3.43Å; L926-C934 HydrophobicContact CD1-CB 4.38Å

Retrieved 934 of 934 residues in 1423.6 ms (Link to these results)