A0A5K4EER4_SCHMA Loading...

Polypeptide N-acetylgalactosaminyltransferase

AlphaFold DB (A0A5K4EES9), UniProt , Accession A0A5K4EER4, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 164 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M63.2Low74.9Confident239 Ų239130.4 Ų130.4100%1.17767%0.666SS**  0111.20-173.1179.8-72.100105.9E3M1-E3 PolarHBondContact O-N 3.19Å
2T75.5Confident75.3Confident129 Ų129130.9 Ų130.979%0.79166%0.655SS**  trans-80.1117.5178.5-36.90000106.7I4T2-I4 PolarHBondContact O-N 3.5Å
3E69.4Low75.8Confident151 Ų151123.4 Ų123.471%0.70662%0.621SS**  trans-72.9109.6175.5-152.7176.5-166.900107.8M1 F6M1-E3 PolarHBondContact O-N 3.19Å; E3-F6 HydrophobicContact CB-CB 4.46Å; E3-F6 HydrophobicContact CG-CB 4.18Å
4I74.1Confident75.9Confident153 Ų153127.4 Ų127.479%0.78564%0.644SS**THydrogen-bonded Turntrans-86128.5-179.4-60176.9000107.6T2T2-I4 PolarHBondContact O-N 3.5Å
5A72.9Confident76.3Confident50 Ų50128.7 Ų128.741%0.41365%0.651SS.*THydrogen-bonded Turntrans64.834.3174.800000115.8D7 L8A5-D7 PolarHBondContact O-N 3.32Å; A5-D7 VanDerWaalsContact O-N 3.12Å; A5-L8 HydrophobicContact CB-CB 4.14Å; A5-L8 VanDerWaalsContact O-CB 3.25Å; A5-L8 WeakPolarHBondContact O-CB 3.44Å; A5-L8 PolarHBondContact O-N 3.26Å
6F77.5Confident76.6Confident156 Ų156126.9 Ų126.968%0.68464%0.64SS**THydrogen-bonded Turntrans-58.8-21.7176.566.4-91.5000113.8E3E3-F6 HydrophobicContact CB-CB 4.46Å; E3-F6 HydrophobicContact CG-CB 4.18Å
7D79.8Confident77Confident77 Ų77123.3 Ų123.341%0.41263%0.627SS.*THydrogen-bonded Turntrans-95.1-1.5179.468.3-30.4000113.6A5 V9 K10 K11A5-D7 PolarHBondContact O-N 3.32Å; A5-D7 VanDerWaalsContact O-N 3.12Å; D7-V9 VanDerWaalsContact C-N 3.34Å; D7-V9 PolarHBondContact O-N 3.12Å; D7-K10 WeakPolarHBondContact O-CB 3.43Å; D7-K10 PolarHBondContact O-N 2.75Å; D7-K11 PolarHBondContact O-N 3.02Å
8L78Confident77.3Confident94 Ų94125.3 Ų125.349%0.49264%0.638SS.*Hα-helixtrans-58.9-44.1-173.7-169.472.5000112.2A5 K10 K11 Y12A5-L8 HydrophobicContact CB-CB 4.14Å; A5-L8 VanDerWaalsContact O-CB 3.25Å; A5-L8 WeakPolarHBondContact O-CB 3.44Å; A5-L8 PolarHBondContact O-N 3.26Å; L8-K10 VanDerWaalsContact C-N 3.29Å; L8-K10 PolarHBondContact O-N 3.44Å; L8-K11 PolarHBondContact O-N 2.82Å; L8-Y12 HydrophobicContact CD1-CD2 3.8Å; L8-Y12 HydrophobicContact CD1-CE2 4.2Å; L8-Y12 HydrophobicContact CG-CD2 4.49Å; L8-Y12 PolarHBondContact O-N 3.05Å
9V78.8Confident77.7Confident111 Ų111119.9 Ų119.967%0.67361%0.613SS**Hα-helixtrans-67.6-32179.1-179.30000111.5D7 Y12 P13D7-V9 VanDerWaalsContact C-N 3.34Å; D7-V9 PolarHBondContact O-N 3.12Å; V9-Y12 CarbonylContact O-C 3.58Å; V9-P13 VanDerWaalsContact O-CA 3.27Å; V9-P13 WeakPolarHBondContact O-CA 3.25Å
10K76.6Confident78.1Confident180 Ų180117.1 Ų117.178%0.78360%0.599SS**Hα-helixtrans-72.2-36.7175.7-176.6178.6177.4-178.90111.3D7 L8D7-K10 WeakPolarHBondContact O-CB 3.43Å; D7-K10 PolarHBondContact O-N 2.75Å; L8-K10 VanDerWaalsContact C-N 3.29Å; L8-K10 PolarHBondContact O-N 3.44Å
11K78.5Confident78.9Confident94 Ų94111.5 Ų111.541%0.40957%0.571SS.*Hα-helixtrans-79.5-36.3-179.1-169.5171-1781750113D7 L8 H69D7-K11 PolarHBondContact O-N 3.02Å; L8-K11 PolarHBondContact O-N 2.82Å; K11-H69 PolarHBondContact O-CE1 3.5Å
12Y79.7Confident80.5Confident137 Ų137102 Ų10254%0.53752%0.524SS..SBendtrans-129.371.6-179.6-56.3-74.5000109.5L8 V9L8-Y12 HydrophobicContact CD1-CD2 3.8Å; L8-Y12 HydrophobicContact CD1-CE2 4.2Å; L8-Y12 HydrophobicContact CG-CD2 4.49Å; L8-Y12 PolarHBondContact O-N 3.05Å; V9-Y12 CarbonylContact O-C 3.58Å
13P81Confident81.5Confident33 Ų3395.9 Ų95.921%0.21449%0.487CS..  trans-65.1143.9178.529.9-35.6000110.1V9 I15 Y68V9-P13 VanDerWaalsContact O-CA 3.27Å; V9-P13 WeakPolarHBondContact O-CA 3.25Å; P13-I15 WeakPolarHBondContact CB-O 3.47Å; P13-I15 PolarHBondContact O-N 2.9Å; P13-Y68 WeakPolarHBondContact CD-OH 3.48Å; P13-Y68 HydrophobicContact CG-CE2 3.84Å
14L77.5Confident82.9Confident179 Ų17988.8 Ų88.894%0.93745%0.454SS*.SBendtrans-63.9-25.4177.9-64.8176.3000112.7
15I82.2Confident84Confident148 Ų14881.5 Ų81.576%0.75942%0.417SS*.SBendtrans-129.7121.7174.1-58.4174.3000106.1P13P13-I15 WeakPolarHBondContact CB-O 3.47Å; P13-I15 PolarHBondContact O-N 2.9Å
16E81.6Confident85.3Confident99 Ų9981.4 Ų81.446%0.46341%0.406SS..PPolyproline II helixtrans-59132.2175.4-66.4-168.7163.900110.4Y68 R73E16-Y68 HydrophobicContact CB-CD1 4.49Å; E16-Y68 HydrophobicContact CB-CE1 4.18Å; E16-Y68 HydrophobicContact CG-CE1 3.89Å; E16-R73 IonicContact OE1-NH1 2.7Å; E16-R73 PolarHBondContact OE1-NH1 3.15Å; E16-R73 IonicContact OE2-CZ 3.49Å; E16-R73 IonicContact OE2-NH1 3.27Å; E16-R73 PolarHBondContact OE2-NH1 3.15Å; E16-R73 IonicContact OE2-NH2 2.8Å; E16-R73 PolarHBondContact OE2-NH2 2.65Å; E16-R73 VanDerWaalsContact OE2-NH2 3.09Å
17P82.9Confident86.3Confident66 Ų6674 Ų7443%0.42937%0.374SS..PPolyproline II helixtrans-56.6150.7172.6-24.733.4000112.2S19 Y68P17-S19 PolarHBondContact O-N 2.88Å; P17-Y68 HydrophobicContact CG-CD1 4.41Å; P17-Y68 HydrophobicContact CG-CD2 4.41Å; P17-Y68 HydrophobicContact CG-CG 4Å
18I81.8Confident87.1Confident159 Ų15973.2 Ų73.282%0.81537%0.371SS*.PPolyproline II helixtrans-63.1132.2175.5-60.3172.1000109.2
19S85Confident88.1Confident23 Ų2370.7 Ų70.716%0.16136%0.364CS..PPolyproline II helixtrans-66.2136.9175.3-179.70000111.6P17 A21 Y66P17-S19 PolarHBondContact O-N 2.88Å; S19-A21 VanDerWaalsContact C-N 3.3Å; S19-A21 PolarHBondContact OG-N 3Å; S19-A21 PolarHBondContact OG-O 3.31Å; S19-Y66 WeakPolarHBondContact CB-O 3.47Å; S19-Y66 PolarHBondContact OG-N 3.47Å; S19-Y66 PolarHBondContact OG-O 3.23Å
20N86.1Confident89.1Confident63 Ų6368 Ų6834%0.33735%0.346SS..SBendtrans-79.5-10.7175.3-77.574.4000113.4T159 P161N20-T159 VanDerWaalsContact CB-O 3.29Å; N20-T159 WeakPolarHBondContact CB-O 3.46Å; N20-T159 PolarHBondContact ND2-O 3.18Å; N20-T159 PolarHBondContact O-N 3.27Å; N20-P161 WeakPolarHBondContact ND2-CD 3.49Å
21A95Very high90Very high1 Ų162.8 Ų62.81%0.00833%0.332CS..EExtended strand (participates in β ladder)trans-151126.817700000111.4S19 E65 Y66 I108 W155 K157 L158S19-A21 VanDerWaalsContact C-N 3.3Å; S19-A21 PolarHBondContact OG-N 3Å; S19-A21 PolarHBondContact OG-O 3.31Å; A21-E65 CarbonylContact O-C 3.59Å; A21-E65 VanDerWaalsContact O-CA 3.27Å; A21-E65 WeakPolarHBondContact O-CA 3.41Å; A21-Y66 PolarHBondContact O-N 2.94Å; A21-I108 HydrophobicContact CB-CD1 4.46Å; A21-W155 HydrophobicContact CB-CD2 3.59Å; A21-W155 HydrophobicContact CB-CE3 3.83Å; A21-W155 HydrophobicContact CB-CG 3.93Å; A21-W155 HydrophobicContact CB-CH2 4.43Å; A21-W155 HydrophobicContact CB-CZ2 4.24Å; A21-W155 HydrophobicContact CB-CZ3 4.24Å; A21-K157 CarbonylContact C-O 3.53Å; A21-K157 WeakPolarHBondContact CA-O 3.49Å; A21-K157 WeakPolarHBondContact CB-O 3.16Å; A21-L158 HydrophobicContact CB-CD1 3.91Å
22D96.2Very high90.9Very high38 Ų3864.2 Ų64.220%0.20334%0.34CS..EExtended strand (participates in β ladder)trans-144.8156.6179.476-87.8000112.9F64 E65 M75 W155 K157D22-F64 CarbonylContact C-O 3.45Å; D22-F64 VanDerWaalsContact CA-O 3.28Å; D22-F64 WeakPolarHBondContact CA-O 3.44Å; D22-E65 HydrophobicContact CB-CB 4.17Å; D22-M75 HydrophobicContact CB-SD 4.47Å; D22-W155 VanDerWaalsContact C-NE1 3.28Å; D22-K157 PolarHBondContact N-O 2.81Å; D22-K157 VanDerWaalsContact N-O 3.15Å; D22-K157 WeakPolarHBondContact O-CB 3.4Å; D22-K157 PolarHBondContact O-N 3.07Å; D22-K157 WeakPolarHBondContact OD1-CD 3.41Å; D22-K157 IonicContact OD1-NZ 2.8Å; D22-K157 IonicContact OD2-NZ 3.71Å; D22-K157 PolarHBondContact OD2-NZ 3.38Å
23G97.2Very high91.8Very high1 Ų158.1 Ų58.11%0.0132%0.316CS..EExtended strand (participates in β ladder)trans105.8-154.2177.300000113.9F64 E156G23-F64 PolarHBondContact N-O 3.43Å; G23-F64 PolarHBondContact O-N 3.09Å; G23-E156 WeakPolarHBondContact CA-OE2 3.36Å
24E98Very high92.7Very high3 Ų356.6 Ų56.61%0.01431%0.306CS..EExtended strand (participates in β ladder)trans-70138.2179.5-71.2179.6163.600112.3R26 T52 K53 Q62 E156E24-R26 IonicContact OE2-CZ 3.41Å; E24-R26 IonicContact OE2-NE 2.59Å; E24-R26 PolarHBondContact OE2-NE 3.09Å; E24-R26 IonicContact OE2-NH2 2.75Å; E24-R26 PolarHBondContact OE2-NH2 3.2Å; E24-T52 PolarHBondContact OE1-N 3.16Å; E24-T52 PolarHBondContact OE1-OG1 3.17Å; E24-K53 PolarHBondContact OE1-N 3.14Å; E24-K53 WeakPolarHBondContact OE2-CB 3.46Å; E24-Q62 WeakPolarHBondContact CA-O 3.35Å; E24-Q62 HydrophobicContact CG-CB 4.23Å; E24-Q62 PolarHBondContact OE1-OE1 3.28Å; E24-E156 PolarHBondContact N-OE2 2.99Å; E24-E156 VanDerWaalsContact N-OE2 3.11Å; E24-E156 PolarHBondContact O-N 3.3Å
25I98.7Very high93.7Very high0 Ų048 Ų480%026%0.262CS..EExtended strand (participates in β ladder)trans-105.5111.5170.8-58.6169.1000108C34 L35 F64 I72 L121 W153 T154 W155I25-C34 CarbonylContact O-C 3.56Å; I25-C34 VanDerWaalsContact O-CA 3.3Å; I25-C34 WeakPolarHBondContact O-CA 3.28Å; I25-L35 HydrophobicContact CB-CB 4.28Å; I25-L35 HydrophobicContact CB-CD1 3.86Å; I25-L35 HydrophobicContact CB-CG 4.07Å; I25-L35 HydrophobicContact CD1-CD1 3.88Å; I25-L35 HydrophobicContact CG1-CD1 4.49Å; I25-L35 HydrophobicContact CG2-CD1 3.72Å; I25-L35 HydrophobicContact CG2-CG 4.04Å; I25-L35 PolarHBondContact O-N 3.07Å; I25-F64 HydrophobicContact CD1-CB 3.74Å; I25-F64 HydrophobicContact CD1-CD2 4.07Å; I25-F64 HydrophobicContact CD1-CG 3.95Å; I25-F64 HydrophobicContact CG1-CB 4.35Å; I25-F64 HydrophobicContact CG1-CD2 4.33Å; I25-I72 HydrophobicContact CD1-CG2 4.1Å; I25-L121 HydrophobicContact CG2-CD1 4.41Å; I25-W153 HydrophobicContact CG2-CB 4.03Å; I25-W153 HydrophobicContact CG2-CD2 4.28Å; I25-W153 HydrophobicContact CG2-CE3 3.84Å; I25-W153 HydrophobicContact CG2-CG 4.39Å; I25-T154 CarbonylContact C-O 3.2Å; I25-T154 WeakPolarHBondContact CA-O 3.11Å; I25-W155 HydrophobicContact CD1-CD2 4.08Å; I25-W155 HydrophobicContact CD1-CE3 4.18Å; I25-W155 HydrophobicContact CD1-CH2 3.81Å; I25-W155 HydrophobicContact CD1-CZ2 3.69Å; I25-W155 HydrophobicContact CD1-CZ3 4.05Å; I25-W155 HydrophobicContact CG1-CD2 3.74Å; I25-W155 HydrophobicContact CG1-CE3 4.21Å; I25-W155 HydrophobicContact CG1-CG 4.06Å; I25-W155 HydrophobicContact CG1-CZ2 4.09Å
26R98.5Very high94.5Very high48 Ų4841.1 Ų41.118%0.18123%0.226CC..EExtended strand (participates in β ladder)trans-99.7143.3-175.9-71.9170.9-179.5-108.41.6111.9E24 S31 C34 C51 D54 W153 T154E24-R26 IonicContact OE2-CZ 3.41Å; E24-R26 IonicContact OE2-NE 2.59Å; E24-R26 PolarHBondContact OE2-NE 3.09Å; E24-R26 IonicContact OE2-NH2 2.75Å; E24-R26 PolarHBondContact OE2-NH2 3.2Å; R26-S31 PolarHBondContact NH1-O 3.28Å; R26-C34 WeakPolarHBondContact CG-SG 2.88Å; R26-C51 VanDerWaalsContact CZ-SG 3.51Å; R26-D54 IonicContact CZ-OD1 3.49Å; R26-D54 VanDerWaalsContact CZ-OD1 3.27Å; R26-D54 IonicContact CZ-OD2 3.19Å; R26-D54 VanDerWaalsContact NH1-CG 3.26Å; R26-D54 IonicContact NH1-OD1 3.9Å; R26-D54 PolarHBondContact NH1-OD1 2.87Å; R26-D54 IonicContact NH1-OD2 2.81Å; R26-D54 PolarHBondContact NH1-OD2 3.1Å; R26-D54 IonicContact NH2-OD1 3.6Å; R26-D54 PolarHBondContact NH2-OD1 3.25Å; R26-D54 IonicContact NH2-OD2 3.66Å; R26-W153 CarbonylContact O-C 3.54Å; R26-W153 VanDerWaalsContact O-CA 3.29Å; R26-W153 WeakPolarHBondContact O-CA 3.44Å; R26-T154 WeakPolarHBondContact CB-OG1 3.03Å; R26-T154 PolarHBondContact N-O 3.34Å; R26-T154 PolarHBondContact O-N 3.48Å
27S98.5Very high95.3Very high1 Ų136.6 Ų36.61%0.00721%0.205CC..EExtended strand (participates in β ladder)trans-73.8133.5170-174.70000110.1A29 D30 S31 L33 S132S27-A29 VanDerWaalsContact C-N 3.28Å; S27-A29 PolarHBondContact OG-N 3.34Å; S27-D30 CarbonylContact O-C 3.55Å; S27-D30 VanDerWaalsContact O-O 3.08Å; S27-S31 WeakPolarHBondContact O-CA 3.43Å; S27-S31 PolarHBondContact O-N 3.01Å; S27-L33 PolarHBondContact N-O 3.28Å; S27-S132 PolarHBondContact OG-OG 2.88Å
28V98.3Very high95.9Very high60 Ų6034.7 Ų34.736%0.36419%0.193SC..SBendtrans-73-25.9170.4172.70000111.2D30 P118 P149 S152 T154V28-D30 VanDerWaalsContact C-N 3.28Å; V28-D30 PolarHBondContact O-N 2.04Å; V28-P118 HydrophobicContact CG2-CB 3.72Å; V28-P118 HydrophobicContact CG2-CG 4.45Å; V28-P149 HydrophobicContact CG1-CB 4.21Å; V28-S152 WeakPolarHBondContact CB-O 3.46Å; V28-S152 WeakPolarHBondContact CG2-O 3.32Å; V28-S152 PolarHBondContact N-O 2.84Å; V28-T154 HydrophobicContact CG2-CG2 3.92Å
29A98.4Very high96.6Very high40 Ų4032.4 Ų32.433%0.33118%0.182SC..SBendtrans-70.1-23.6176.800000113.7S27 P134 P149 T150S27-A29 VanDerWaalsContact C-N 3.28Å; S27-A29 PolarHBondContact OG-N 3.34Å; A29-P134 HydrophobicContact CB-CG 3.71Å; A29-P149 HydrophobicContact CB-CB 4.23Å; A29-P149 PolarHBondContact N-O 2.95Å; A29-P149 VanDerWaalsContact N-O 3.16Å; A29-T150 HydrophobicContact CB-CG2 3.8Å
30D98.5Very high97.2Very high55 Ų5532 Ų3229%0.29418%0.181SC..  trans-154.2101.9170.3-173.5-18.9000109.1S27 V28 H32 L33 P134S27-D30 CarbonylContact O-C 3.55Å; S27-D30 VanDerWaalsContact O-O 3.08Å; V28-D30 VanDerWaalsContact C-N 3.28Å; V28-D30 PolarHBondContact O-N 2.04Å; D30-H32 PolarHBondContact O-N 3.38Å; D30-H32 VanDerWaalsContact O-N 3.11Å; D30-H32 WeakPolarHBondContact OD1-CB 3.27Å; D30-H32 IonicContact OD1-CD2 3.76Å; D30-H32 IonicContact OD1-CG 3.27Å; D30-H32 PolarHBondContact OD1-N 3.42Å; D30-L33 HydrophobicContact CB-CB 4.46Å; D30-L33 HydrophobicContact CB-CD1 4.02Å; D30-L33 HydrophobicContact CB-CG 4.2Å; D30-L33 PolarHBondContact O-N 3.05Å; D30-P134 HydrophobicContact CB-CB 3.91Å; D30-P134 HydrophobicContact CB-CG 4.29Å
31S97.6Very high97.8Very high71 Ų7132.1 Ų32.150%0.49718%0.181SC..THydrogen-bonded Turntrans-67.8-10.6-172.555.60000114.7R26 S27 L33R26-S31 PolarHBondContact NH1-O 3.28Å; S27-S31 WeakPolarHBondContact O-CA 3.43Å; S27-S31 PolarHBondContact O-N 3.01Å; S31-L33 VanDerWaalsContact C-N 3.31Å
32H97.3Very high97.8Very high124 Ų12436.3 Ų36.357%0.57420%0.2SC*.THydrogen-bonded Turntrans-84.6-8174.3-59.5-63.5000112.7D30 P50 C51D30-H32 PolarHBondContact O-N 3.38Å; D30-H32 VanDerWaalsContact O-N 3.11Å; D30-H32 WeakPolarHBondContact OD1-CB 3.27Å; D30-H32 IonicContact OD1-CD2 3.76Å; D30-H32 IonicContact OD1-CG 3.27Å; D30-H32 PolarHBondContact OD1-N 3.42Å; H32-P50 VanDerWaalsContact O-CA 3.3Å; H32-P50 WeakPolarHBondContact O-CA 3.2Å; H32-C51 PolarHBondContact O-N 2.91Å
33L98.5Very high97.8Very high9 Ų943.9 Ų43.95%0.04723%0.228CC..EExtended strand (participates in β ladder)trans-110.1129.5-177.2-63.1-178.4000111.9S27 D30 S31 L48 R49 P134S27-L33 PolarHBondContact N-O 3.28Å; D30-L33 HydrophobicContact CB-CB 4.46Å; D30-L33 HydrophobicContact CB-CD1 4.02Å; D30-L33 HydrophobicContact CB-CG 4.2Å; D30-L33 PolarHBondContact O-N 3.05Å; S31-L33 VanDerWaalsContact C-N 3.31Å; L33-L48 HydrophobicContact CB-CB 4.21Å; L33-L48 HydrophobicContact CB-CD1 4.37Å; L33-L48 HydrophobicContact CB-CD2 4.47Å; L33-L48 HydrophobicContact CD1-CB 4.31Å; L33-L48 HydrophobicContact CD1-CD1 4.15Å; L33-R49 WeakPolarHBondContact CA-O 3.43Å; L33-P134 HydrophobicContact CD1-CB 3.98Å
34C98.6Very high97.9Very high0 Ų045.9 Ų45.90%024%0.24CC..EExtended strand (participates in β ladder)trans-112.8151.5178.6-76.90000110.8I25 R26 D36 L48 R49 C51I25-C34 CarbonylContact O-C 3.56Å; I25-C34 VanDerWaalsContact O-CA 3.3Å; I25-C34 WeakPolarHBondContact O-CA 3.28Å; R26-C34 WeakPolarHBondContact CG-SG 2.88Å; C34-D36 PolarHBondContact O-N 3.42Å; C34-L48 VanDerWaalsContact O-CA 3.3Å; C34-L48 WeakPolarHBondContact O-CA 3.19Å; C34-R49 PolarHBondContact N-O 3.39Å; C34-R49 PolarHBondContact O-N 2.54Å; C34-C51 HydrophobicContact CB-CB 4.04Å; C34-C51 WeakPolarHBondContact CB-SG 3.27Å; C34-C51 PolarHBondContact N-SG 3.47Å; C34-C51 WeakPolarHBondContact SG-CB 3.25Å; C34-C51 CovalentContact SG-SG 2.04Å; C34-C51 PolarHBondContact SG-SG 3.03Å
35L98.7Very high97.9Very high0 Ų047.3 Ų47.30%025%0.249CC..EExtended strand (participates in β ladder)trans-55134.5161.4-69.1-173.8000108.8I25 V46 L48 Q62 F64 L81 L130 V139 W153I25-L35 HydrophobicContact CB-CB 4.28Å; I25-L35 HydrophobicContact CB-CD1 3.86Å; I25-L35 HydrophobicContact CB-CG 4.07Å; I25-L35 HydrophobicContact CD1-CD1 3.88Å; I25-L35 HydrophobicContact CG1-CD1 4.49Å; I25-L35 HydrophobicContact CG2-CD1 3.72Å; I25-L35 HydrophobicContact CG2-CG 4.04Å; I25-L35 PolarHBondContact O-N 3.07Å; L35-V46 HydrophobicContact CD2-CG1 4.45Å; L35-L48 HydrophobicContact CD2-CD2 4.15Å; L35-Q62 WeakPolarHBondContact O-CG 3.27Å; L35-F64 HydrophobicContact CB-CD2 4.48Å; L35-F64 HydrophobicContact CB-CE2 3.75Å; L35-F64 HydrophobicContact CB-CZ 4.06Å; L35-F64 WeakPolarHBondContact O-CE2 3.38Å; L35-L81 HydrophobicContact CD1-CD1 4.39Å; L35-L130 HydrophobicContact CD1-CD2 3.86Å; L35-L130 HydrophobicContact CD2-CD2 4.38Å; L35-V139 HydrophobicContact CD2-CB 4.27Å; L35-V139 HydrophobicContact CD2-CG1 3.83Å; L35-V139 HydrophobicContact CD2-CG2 3.48Å; L35-V139 VanDerWaalsContact CD2-CG2 3.48Å; L35-W153 HydrophobicContact CD2-CE3 4.48Å; L35-W153 HydrophobicContact CD2-CH2 3.62Å; L35-W153 HydrophobicContact CD2-CZ3 3.58Å; L35-W153 HydrophobicContact CG-CE3 4.32Å; L35-W153 HydrophobicContact CG-CH2 4.32Å; L35-W153 HydrophobicContact CG-CZ3 3.81Å
36D98.5Very high97.9Very high2 Ų247.4 Ų47.41%0.01125%0.25CC..EExtended strand (participates in β ladder)trans-139.4121.8-173.7-173.2-78.9000110.4C34 T38 V46 K47 R49 Q62C34-D36 PolarHBondContact O-N 3.42Å; D36-T38 VanDerWaalsContact CG-OG1 3.25Å; D36-T38 WeakPolarHBondContact OD1-CA 3.39Å; D36-T38 WeakPolarHBondContact OD1-CB 3.42Å; D36-T38 PolarHBondContact OD1-N 2.73Å; D36-T38 PolarHBondContact OD1-OG1 2.86Å; D36-T38 PolarHBondContact OD2-OG1 3.18Å; D36-V46 WeakPolarHBondContact O-CG1 3.39Å; D36-K47 PolarHBondContact N-O 3.47Å; D36-K47 PolarHBondContact O-N 2.88Å; D36-K47 VanDerWaalsContact O-N 3.08Å; D36-R49 HydrophobicContact CB-CB 3.79Å; D36-R49 HydrophobicContact CB-CG 3.84Å; D36-R49 WeakPolarHBondContact OD1-CD 3.37Å; D36-R49 IonicContact OD1-CZ 3.28Å; D36-R49 IonicContact OD1-NE 3.09Å; D36-R49 PolarHBondContact OD1-NE 3.48Å; D36-Q62 HydrophobicContact CB-CG 4Å; D36-Q62 WeakPolarHBondContact OD2-CG 3.27Å; D36-Q62 PolarHBondContact OD2-NE2 3.22Å
37A98.3Very high97.9Very high4 Ų449.2 Ų49.23%0.03326%0.259CS..  trans-979.5-179.900000112.4D39 A40 V61 F64 V74 L94A37-D39 PolarHBondContact O-N 3.29Å; A37-D39 VanDerWaalsContact O-N 3.17Å; A37-A40 HydrophobicContact CB-CB 4.41Å; A37-A40 WeakPolarHBondContact O-CB 3.34Å; A37-A40 PolarHBondContact O-N 2.9Å; A37-V61 HydrophobicContact CB-CB 4.11Å; A37-V61 HydrophobicContact CB-CG1 3.88Å; A37-V61 WeakPolarHBondContact CB-O 3.18Å; A37-V61 PolarHBondContact N-O 3.26Å; A37-F64 HydrophobicContact CB-CE1 4.25Å; A37-F64 HydrophobicContact CB-CZ 3.98Å; A37-V74 HydrophobicContact CB-CG2 3.79Å; A37-L94 HydrophobicContact CB-CD1 3.89Å
38T97.1Very high97.9Very high27 Ų2749.2 Ų49.217%0.16626%0.259CS..THydrogen-bonded Turntrans-62.4123178.6-45.80000108.8D36 A40 G60 V61D36-T38 VanDerWaalsContact CG-OG1 3.25Å; D36-T38 WeakPolarHBondContact OD1-CA 3.39Å; D36-T38 WeakPolarHBondContact OD1-CB 3.42Å; D36-T38 PolarHBondContact OD1-N 2.73Å; D36-T38 PolarHBondContact OD1-OG1 2.86Å; D36-T38 PolarHBondContact OD2-OG1 3.18Å; T38-A40 PolarHBondContact O-N 3.37Å; T38-A40 VanDerWaalsContact O-N 3.16Å; T38-G60 VanDerWaalsContact OG1-CA 3.29Å; T38-G60 WeakPolarHBondContact OG1-CA 3.42Å; T38-V61 PolarHBondContact OG1-N 3.47Å
39D95.5Very high97.9Very high111 Ų11150.1 Ų50.159%0.59426%0.256SS*.THydrogen-bonded Turntrans66.23-176.3-39.6-56.1000114.8A37 N41 T44 R49A37-D39 PolarHBondContact O-N 3.29Å; A37-D39 VanDerWaalsContact O-N 3.17Å; D39-N41 PolarHBondContact O-ND2 2.97Å; D39-N41 VanDerWaalsContact O-ND2 3.09Å; D39-T44 WeakPolarHBondContact O-CB 3.44Å; D39-T44 WeakPolarHBondContact O-CG2 3.27Å; D39-R49 IonicContact OD2-NH2 2.97Å; D39-R49 PolarHBondContact OD2-NH2 3.37Å
40A98.1Very high97.8Very high15 Ų1550.4 Ų50.412%0.12425%0.254CS..  trans-70.9140.5-179.100000111.3A37 T38 T44 V46 L94A37-A40 HydrophobicContact CB-CB 4.41Å; A37-A40 WeakPolarHBondContact O-CB 3.34Å; A37-A40 PolarHBondContact O-N 2.9Å; T38-A40 PolarHBondContact O-N 3.37Å; T38-A40 VanDerWaalsContact O-N 3.16Å; A40-T44 CarbonylContact C-O 3.39Å; A40-T44 VanDerWaalsContact CA-O 3.27Å; A40-T44 WeakPolarHBondContact CA-O 3.38Å; A40-V46 HydrophobicContact CB-CG2 3.88Å; A40-L94 HydrophobicContact CB-CD1 3.78Å; A40-L94 HydrophobicContact CB-CG 3.87Å
41N97.5Very high97.8Very high64 Ų6447.9 Ų47.934%0.34224%0.241SC..SBendtrans-162.5-166.1-179.655.459.1000108.8D39 Y43 T44 I93 L94D39-N41 PolarHBondContact O-ND2 2.97Å; D39-N41 VanDerWaalsContact O-ND2 3.09Å; N41-Y43 PolarHBondContact O-N 3.24Å; N41-Y43 VanDerWaalsContact O-N 3.15Å; N41-Y43 WeakPolarHBondContact OD1-CA 3.46Å; N41-Y43 PolarHBondContact OD1-N 2.99Å; N41-T44 PolarHBondContact N-O 2.92Å; N41-T44 PolarHBondContact O-N 3.48Å; N41-T44 PolarHBondContact OD1-N 2.71Å; N41-T44 PolarHBondContact OD1-OG1 2.98Å; N41-I93 WeakPolarHBondContact O-CB 3.46Å; N41-L94 CarbonylContact C-O 3.48Å
42E96.8Very high97.8Very high89 Ų8945.8 Ų45.842%0.41623%0.225SC..SBendtrans-63-21.9-177.8-49.3-174.7-161.500113.9L94 Y95E42-L94 PolarHBondContact N-O 3.06Å; E42-Y95 VanDerWaalsContact CD-CE2 3.47Å; E42-Y95 HydrophobicContact CG-CD2 3.79Å; E42-Y95 HydrophobicContact CG-CE2 4.24Å; E42-Y95 WeakPolarHBondContact OE1-CE2 3.12Å
43Y96Very high97.7Very high198 Ų19845.4 Ų45.478%0.77622%0.222SC*.SBendtrans-110.7-21-177.5-50.2-68.8000112.8N41N41-Y43 PolarHBondContact O-N 3.24Å; N41-Y43 VanDerWaalsContact O-N 3.15Å; N41-Y43 WeakPolarHBondContact OD1-CA 3.46Å; N41-Y43 PolarHBondContact OD1-N 2.99Å
44T98Very high97.6Very high43 Ų4348.8 Ų48.826%0.26424%0.24SC..SBendtrans-114.7115.4-177.9-56.40000109.8D39 A40 N41D39-T44 WeakPolarHBondContact O-CB 3.44Å; D39-T44 WeakPolarHBondContact O-CG2 3.27Å; A40-T44 CarbonylContact C-O 3.39Å; A40-T44 VanDerWaalsContact CA-O 3.27Å; A40-T44 WeakPolarHBondContact CA-O 3.38Å; N41-T44 PolarHBondContact N-O 2.92Å; N41-T44 PolarHBondContact O-N 3.48Å; N41-T44 PolarHBondContact OD1-N 2.71Å; N41-T44 PolarHBondContact OD1-OG1 2.98Å
45P98.3Very high97.3Very high33 Ų3352 Ų5221%0.21426%0.257CS..  trans-72.6156.6-174.630.2-36000112.4I91 V92P45-I91 HydrophobicContact CB-CB 3.99Å; P45-I91 HydrophobicContact CB-CD1 4.24Å; P45-I91 HydrophobicContact CB-CG2 4.41Å; P45-V92 CarbonylContact C-O 3.59Å; P45-V92 VanDerWaalsContact CA-O 3.27Å; P45-V92 WeakPolarHBondContact CA-O 3.4Å; P45-V92 WeakPolarHBondContact CB-O 3.43Å
46V98.7Very high96.8Very high1 Ų157.5 Ų57.51%0.00629%0.293CS..  trans-61.7140.9162.8175.30000109L35 D36 A40 L81 V92 L94L35-V46 HydrophobicContact CD2-CG1 4.45Å; D36-V46 WeakPolarHBondContact O-CG1 3.39Å; A40-V46 HydrophobicContact CB-CG2 3.88Å; V46-L81 HydrophobicContact CB-CD2 4.45Å; V46-L81 HydrophobicContact CG1-CD2 4.34Å; V46-L81 HydrophobicContact CG2-CD2 3.76Å; V46-V92 PolarHBondContact N-O 3.39Å; V46-L94 HydrophobicContact CG2-CD2 3.9Å; V46-L94 HydrophobicContact CG2-CG 4.01Å
47K98.5Very high96.4Very high87 Ų8764.2 Ų64.238%0.37833%0.329SS..EExtended strand (participates in β ladder)trans-132.1-180-172.8-69.2173.3-166.3172.10110.8D36 R137D36-K47 PolarHBondContact N-O 3.47Å; D36-K47 PolarHBondContact O-N 2.88Å; D36-K47 VanDerWaalsContact O-N 3.08Å; K47-R137 WeakPolarHBondContact CB-O 3.39Å
48L98.7Very high96Very high1 Ų165.9 Ų65.91%0.00534%0.339CS..EExtended strand (participates in β ladder)trans-95.9134.2164.3-66.2177.8000110.3L33 C34 L35 R137 V139 W153L33-L48 HydrophobicContact CB-CB 4.21Å; L33-L48 HydrophobicContact CB-CD1 4.37Å; L33-L48 HydrophobicContact CB-CD2 4.47Å; L33-L48 HydrophobicContact CD1-CB 4.31Å; L33-L48 HydrophobicContact CD1-CD1 4.15Å; C34-L48 VanDerWaalsContact O-CA 3.3Å; C34-L48 WeakPolarHBondContact O-CA 3.19Å; L35-L48 HydrophobicContact CD2-CD2 4.15Å; L48-R137 HydrophobicContact CB-CB 4.2Å; L48-R137 PolarHBondContact N-O 3.33Å; L48-R137 WeakPolarHBondContact O-CB 3.32Å; L48-V139 HydrophobicContact CD2-CG2 3.97Å; L48-V139 HydrophobicContact CG-CG2 3.84Å; L48-W153 HydrophobicContact CD2-CH2 4.25Å; L48-W153 HydrophobicContact CD2-CZ3 4.05Å
49R97.8Very high95.7Very high78 Ų7872 Ų7229%0.29437%0.369SS..EExtended strand (participates in β ladder)trans-134.8161.8167.9-68.9-165.3-169.8-171.46.1109.6L33 C34 D36 D39 C51L33-R49 WeakPolarHBondContact CA-O 3.43Å; C34-R49 PolarHBondContact N-O 3.39Å; C34-R49 PolarHBondContact O-N 2.54Å; D36-R49 HydrophobicContact CB-CB 3.79Å; D36-R49 HydrophobicContact CB-CG 3.84Å; D36-R49 WeakPolarHBondContact OD1-CD 3.37Å; D36-R49 IonicContact OD1-CZ 3.28Å; D36-R49 IonicContact OD1-NE 3.09Å; D36-R49 PolarHBondContact OD1-NE 3.48Å; D39-R49 IonicContact OD2-NH2 2.97Å; D39-R49 PolarHBondContact OD2-NH2 3.37Å; R49-C51 PolarHBondContact O-N 3.01Å
50P97.7Very high95.6Very high47 Ų4767.9 Ų67.931%0.30535%0.352SS..EExtended strand (participates in β ladder)trans-49.4136.4170.3-27.736.2000111.1H32 T52 Q62H32-P50 VanDerWaalsContact O-CA 3.3Å; H32-P50 WeakPolarHBondContact O-CA 3.2Å; P50-T52 PolarHBondContact O-N 3.02Å; P50-Q62 PolarHBondContact O-NE2 2.8Å
51C98.1Very high95.6Very high1 Ų169.1 Ų69.11%0.00736%0.358CS..  trans-64.5127.9-177.5-650000111.5R26 H32 C34 R49 K53 D54 Q62R26-C51 VanDerWaalsContact CZ-SG 3.51Å; H32-C51 PolarHBondContact O-N 2.91Å; C34-C51 HydrophobicContact CB-CB 4.04Å; C34-C51 WeakPolarHBondContact CB-SG 3.27Å; C34-C51 PolarHBondContact N-SG 3.47Å; C34-C51 WeakPolarHBondContact SG-CB 3.25Å; C34-C51 CovalentContact SG-SG 2.04Å; C34-C51 PolarHBondContact SG-SG 3.03Å; R49-C51 PolarHBondContact O-N 3.01Å; C51-K53 PolarHBondContact O-N 3.14Å; C51-D54 HydrophobicContact CB-CB 4.3Å; C51-D54 PolarHBondContact O-N 3.24Å; C51-Q62 VanDerWaalsContact CA-OE1 3.25Å
52T96.6Very high95.6Very high28 Ų2866.2 Ų66.217%0.17234%0.342CS..THydrogen-bonded Turntrans-61.9-28.4-178.757.50000113.1E24 P50 D54 N55 V58 Q62E24-T52 PolarHBondContact OE1-N 3.16Å; E24-T52 PolarHBondContact OE1-OG1 3.17Å; P50-T52 PolarHBondContact O-N 3.02Å; T52-D54 VanDerWaalsContact C-N 3.34Å; T52-N55 CarbonylContact O-C 3.53Å; T52-N55 VanDerWaalsContact O-C 3.31Å; T52-V58 HydrophobicContact CG2-CG1 4.41Å; T52-V58 WeakPolarHBondContact CG2-O 3.24Å; T52-Q62 HydrophobicContact CG2-CG 4.11Å
53K95.8Very high95.6Very high115 Ų11567.5 Ų67.550%0.535%0.346SS..THydrogen-bonded Turntrans-72.6-23.5173.7-76.7-168.4169.4-158.90114.7E24 C51 N55 E156E24-K53 PolarHBondContact OE1-N 3.14Å; E24-K53 WeakPolarHBondContact OE2-CB 3.46Å; C51-K53 PolarHBondContact O-N 3.14Å; K53-N55 VanDerWaalsContact C-N 3.33Å; K53-E156 VanDerWaalsContact CE-CD 3.48Å; K53-E156 WeakPolarHBondContact CE-OE1 3.44Å; K53-E156 WeakPolarHBondContact CE-OE2 2.95Å; K53-E156 IonicContact NZ-OE1 3.75Å; K53-E156 PolarHBondContact NZ-OE1 3.44Å; K53-E156 IonicContact NZ-OE2 3.52Å; K53-E156 PolarHBondContact NZ-OE2 3.4Å
54D96.1Very high95.7Very high80 Ų8058 Ų5843%0.42831%0.309SS..THydrogen-bonded Turntrans-80-24.5179.7-66-4000111.2R26 C51 T52R26-D54 IonicContact CZ-OD1 3.49Å; R26-D54 VanDerWaalsContact CZ-OD1 3.27Å; R26-D54 IonicContact CZ-OD2 3.19Å; R26-D54 VanDerWaalsContact NH1-CG 3.26Å; R26-D54 IonicContact NH1-OD1 3.9Å; R26-D54 PolarHBondContact NH1-OD1 2.87Å; R26-D54 IonicContact NH1-OD2 2.81Å; R26-D54 PolarHBondContact NH1-OD2 3.1Å; R26-D54 IonicContact NH2-OD1 3.6Å; R26-D54 PolarHBondContact NH2-OD1 3.25Å; R26-D54 IonicContact NH2-OD2 3.66Å; C51-D54 HydrophobicContact CB-CB 4.3Å; C51-D54 PolarHBondContact O-N 3.24Å; T52-D54 VanDerWaalsContact C-N 3.34Å
55N92.3Very high95.7Very high67 Ų6757.1 Ų57.136%0.35830%0.302SS..  trans-146.8110.1177.5-177-6.3000110.7T52 K53 D57 V58T52-N55 CarbonylContact O-C 3.53Å; T52-N55 VanDerWaalsContact O-C 3.31Å; K53-N55 VanDerWaalsContact C-N 3.33Å; N55-D57 PolarHBondContact O-N 2.71Å; N55-D57 VanDerWaalsContact O-N 3.13Å; N55-D57 WeakPolarHBondContact OD1-CB 3.38Å; N55-D57 PolarHBondContact OD1-N 3.4Å; N55-V58 HydrophobicContact CB-CB 4.47Å; N55-V58 HydrophobicContact CB-CG2 3.82Å; N55-V58 WeakPolarHBondContact O-CB 3.15Å; N55-V58 PolarHBondContact O-N 2.82Å
56P87.8Confident95.6Very high117 Ų11757.2 Ų57.276%0.7630%0.298SS*.THydrogen-bonded Turntrans-64.6-16.8-178.428.6-35.8000114.1V58P56-V58 VanDerWaalsContact C-N 3.26Å
57D91.3Very high95.3Very high142 Ų14257.4 Ų57.476%0.75930%0.3SS*.THydrogen-bonded Turntrans-77.5-14.8175.1-60.3-33.2000112.2N55 I59N55-D57 PolarHBondContact O-N 2.71Å; N55-D57 VanDerWaalsContact O-N 3.13Å; N55-D57 WeakPolarHBondContact OD1-CB 3.38Å; N55-D57 PolarHBondContact OD1-N 3.4Å; D57-I59 PolarHBondContact O-N 2.98Å
58V88.9Confident94.9Very high40 Ų4056.5 Ų56.524%0.24229%0.294CS..  trans-84.7112.9176.5179.80000108.9T52 N55 P56T52-V58 HydrophobicContact CG2-CG1 4.41Å; T52-V58 WeakPolarHBondContact CG2-O 3.24Å; N55-V58 HydrophobicContact CB-CB 4.47Å; N55-V58 HydrophobicContact CB-CG2 3.82Å; N55-V58 WeakPolarHBondContact O-CB 3.15Å; N55-V58 PolarHBondContact O-N 2.82Å; P56-V58 VanDerWaalsContact C-N 3.26Å
59I90.2Very high94.7Very high156 Ų15658.8 Ų58.880%0.831%0.305SS*.  trans-87.6130.4172.4-56.9173.7000108.7D57D57-I59 PolarHBondContact O-N 2.98Å
60G94.8Very high94.5Very high23 Ų2358.9 Ų58.924%0.23731%0.309CS..  trans-163.5157.3176.200000113.3T38 Q62T38-G60 VanDerWaalsContact OG1-CA 3.29Å; T38-G60 WeakPolarHBondContact OG1-CA 3.42Å; G60-Q62 PolarHBondContact O-N 2.95Å
61V97.4Very high94.4Very high42 Ų4256.9 Ų56.926%0.25530%0.296SS..  trans-9588.7171.8-175.90000107.9A37 T38 V74A37-V61 HydrophobicContact CB-CB 4.11Å; A37-V61 HydrophobicContact CB-CG1 3.88Å; A37-V61 WeakPolarHBondContact CB-O 3.18Å; A37-V61 PolarHBondContact N-O 3.26Å; T38-V61 PolarHBondContact OG1-N 3.47Å; V61-V74 HydrophobicContact CG1-CG1 3.41Å; V61-V74 VanDerWaalsContact CG1-CG1 3.41Å
62Q97.5Very high94.4Very high2 Ų256.8 Ų56.81%0.00930%0.295CS..  trans-125.19.9-170.7-61.4-172.5-7.600114.3E24 L35 D36 P50 C51 T52 G60 F64E24-Q62 WeakPolarHBondContact CA-O 3.35Å; E24-Q62 HydrophobicContact CG-CB 4.23Å; E24-Q62 PolarHBondContact OE1-OE1 3.28Å; L35-Q62 WeakPolarHBondContact O-CG 3.27Å; D36-Q62 HydrophobicContact CB-CG 4Å; D36-Q62 WeakPolarHBondContact OD2-CG 3.27Å; D36-Q62 PolarHBondContact OD2-NE2 3.22Å; P50-Q62 PolarHBondContact O-NE2 2.8Å; C51-Q62 VanDerWaalsContact CA-OE1 3.25Å; T52-Q62 HydrophobicContact CG2-CG 4.11Å; G60-Q62 PolarHBondContact O-N 2.95Å; Q62-F64 WeakPolarHBondContact O-CD2 3.32Å
63K97.7Very high94.4Very high116 Ų11657.3 Ų57.350%0.50429%0.294SS..  trans-98.2115.5177.2-67.1-173.5-179.8179.40110M75K63-M75 HydrophobicContact CB-CB 4.22Å; K63-M75 HydrophobicContact CB-CG 4.09Å; K63-M75 HydrophobicContact CB-SD 3.83Å; K63-M75 PolarHBondContact O-N 3.33Å
64F98.2Very high94.5Very high0 Ų051.9 Ų51.90%027%0.271CS..EExtended strand (participates in β ladder)trans-115.8157.9176.6-59-93.1000109.7D22 G23 I25 L35 A37 Q62 I72 R73 V74 L81 W155D22-F64 CarbonylContact C-O 3.45Å; D22-F64 VanDerWaalsContact CA-O 3.28Å; D22-F64 WeakPolarHBondContact CA-O 3.44Å; G23-F64 PolarHBondContact N-O 3.43Å; G23-F64 PolarHBondContact O-N 3.09Å; I25-F64 HydrophobicContact CD1-CB 3.74Å; I25-F64 HydrophobicContact CD1-CD2 4.07Å; I25-F64 HydrophobicContact CD1-CG 3.95Å; I25-F64 HydrophobicContact CG1-CB 4.35Å; I25-F64 HydrophobicContact CG1-CD2 4.33Å; L35-F64 HydrophobicContact CB-CD2 4.48Å; L35-F64 HydrophobicContact CB-CE2 3.75Å; L35-F64 HydrophobicContact CB-CZ 4.06Å; L35-F64 WeakPolarHBondContact O-CE2 3.38Å; A37-F64 HydrophobicContact CB-CE1 4.25Å; A37-F64 HydrophobicContact CB-CZ 3.98Å; Q62-F64 WeakPolarHBondContact O-CD2 3.32Å; F64-I72 HydrophobicContact CB-CG2 3.98Å; F64-I72 HydrophobicContact CD1-CG2 4.04Å; F64-I72 HydrophobicContact CG-CG2 4.32Å; F64-R73 CarbonylContact C-O 3.6Å; F64-R73 VanDerWaalsContact CA-O 3.29Å; F64-R73 WeakPolarHBondContact CA-O 3.4Å; F64-V74 HydrophobicContact CD1-CG2 4.1Å; F64-V74 HydrophobicContact CE1-CG2 3.73Å; F64-L81 HydrophobicContact CE1-CD2 4.03Å; F64-W155 HydrophobicContact CB-CZ2 4.04Å
65E96.7Very high94.4Very high24 Ų2450.6 Ų50.611%0.11226%0.262CS..EExtended strand (participates in β ladder)trans-136.7145.7170.663.5-172.6145.600110.1A21 D22 R73 M75A21-E65 CarbonylContact O-C 3.59Å; A21-E65 VanDerWaalsContact O-CA 3.27Å; A21-E65 WeakPolarHBondContact O-CA 3.41Å; D22-E65 HydrophobicContact CB-CB 4.17Å; E65-R73 VanDerWaalsContact CD-CZ 3.43Å; E65-R73 HydrophobicContact CG-CG 3.27Å; E65-R73 PolarHBondContact N-O 3.02Å; E65-R73 PolarHBondContact O-N 2.76Å; E65-R73 IonicContact OE1-CZ 3.03Å; E65-R73 VanDerWaalsContact OE1-CZ 3.27Å; E65-R73 IonicContact OE1-NE 2.71Å; E65-R73 PolarHBondContact OE1-NE 2.94Å; E65-R73 IonicContact OE1-NH2 2.82Å; E65-R73 PolarHBondContact OE1-NH2 2.99Å; E65-R73 IonicContact OE2-CZ 2.73Å; E65-R73 IonicContact OE2-NE 3.36Å; E65-R73 PolarHBondContact OE2-NE 3.41Å; E65-R73 IonicContact OE2-NH2 3.4Å; E65-R73 PolarHBondContact OE2-NH2 2.86Å; E65-M75 HydrophobicContact CB-CG 3.98Å; E65-M75 HydrophobicContact CG-CG 4Å
66Y96.3Very high94.1Very high34 Ų3457.1 Ų57.113%0.13329%0.288CS..EExtended strand (participates in β ladder)trans-90.6106.1174.5-175.3-110.8000109.5S19 A21 E70 D71 I72 W106 I108S19-Y66 WeakPolarHBondContact CB-O 3.47Å; S19-Y66 PolarHBondContact OG-N 3.47Å; S19-Y66 PolarHBondContact OG-O 3.23Å; A21-Y66 PolarHBondContact O-N 2.94Å; Y66-E70 HydrophobicContact CE2-CB 4.35Å; Y66-E70 WeakPolarHBondContact OH-CB 3.45Å; Y66-E70 WeakPolarHBondContact OH-CG 3.4Å; Y66-D71 WeakPolarHBondContact CA-O 3.29Å; Y66-I72 HydrophobicContact CD2-CG1 4.17Å; Y66-W106 VanDerWaalsContact CE2-O 3.32Å; Y66-W106 WeakPolarHBondContact CE2-O 3.13Å; Y66-W106 PolarHBondContact OH-O 2.75Å; Y66-I108 HydrophobicContact CD1-CD1 3.7Å; Y66-I108 HydrophobicContact CD1-CG1 4.46Å; Y66-I108 HydrophobicContact CD2-CD1 3.7Å; Y66-I108 HydrophobicContact CD2-CG1 3.97Å; Y66-I108 HydrophobicContact CE1-CD1 3.98Å; Y66-I108 HydrophobicContact CE1-CG1 4.3Å; Y66-I108 HydrophobicContact CE2-CD1 3.97Å; Y66-I108 HydrophobicContact CE2-CG1 3.79Å; Y66-I108 HydrophobicContact CG-CD1 3.53Å; Y66-I108 HydrophobicContact CG-CG1 4.29Å
67S93.2Very high94Very high5 Ų556.3 Ų56.34%0.03527%0.274CS..  trans-79.9169.2-173.289.50000112.4H69 E70 D71S67-H69 PolarHBondContact O-N 2.9Å; S67-H69 PolarHBondContact OG-N 3.35Å; S67-H69 VanDerWaalsContact OG-N 3.14Å; S67-E70 PolarHBondContact O-N 2.87Å; S67-D71 WeakPolarHBondContact CB-OD1 2.97Å; S67-D71 PolarHBondContact N-O 2.76Å; S67-D71 PolarHBondContact OG-OD1 3.48Å; S67-D71 PolarHBondContact OG-OD2 2.87Å
68Y90.8Very high94Very high68 Ų6851.9 Ų51.927%0.26726%0.262SS..THydrogen-bonded Turntrans-67.2-13.7174.973.7-80.7000113.8P13 E16 P17 E70P13-Y68 WeakPolarHBondContact CD-OH 3.48Å; P13-Y68 HydrophobicContact CG-CE2 3.84Å; E16-Y68 HydrophobicContact CB-CD1 4.49Å; E16-Y68 HydrophobicContact CB-CE1 4.18Å; E16-Y68 HydrophobicContact CG-CE1 3.89Å; P17-Y68 HydrophobicContact CG-CD1 4.41Å; P17-Y68 HydrophobicContact CG-CD2 4.41Å; P17-Y68 HydrophobicContact CG-CG 4Å; Y68-E70 PolarHBondContact O-N 3.44Å
69H92.7Very high94.4Very high50 Ų5051.4 Ų51.423%0.23126%0.26CS..THydrogen-bonded Turntrans-82.44.7170.4-70-55.4000113K11 S67 D71K11-H69 PolarHBondContact O-CE1 3.5Å; S67-H69 PolarHBondContact O-N 2.9Å; S67-H69 PolarHBondContact OG-N 3.35Å; S67-H69 VanDerWaalsContact OG-N 3.14Å; H69-D71 WeakPolarHBondContact CB-OD2 3.15Å; H69-D71 PolarHBondContact O-N 3.32Å
70E94.7Very high94.8Very high79 Ų7944 Ų4437%0.36922%0.222SC..SBendtrans59.733.2-174.7-53.3-176.2145.200112.4Y66 S67 Y68 Q105 W106Y66-E70 HydrophobicContact CE2-CB 4.35Å; Y66-E70 WeakPolarHBondContact OH-CB 3.45Å; Y66-E70 WeakPolarHBondContact OH-CG 3.4Å; S67-E70 PolarHBondContact O-N 2.87Å; Y68-E70 PolarHBondContact O-N 3.44Å; E70-Q105 HydrophobicContact CB-CG 4.01Å; E70-Q105 CarbonylContact O-C 3.55Å; E70-Q105 WeakPolarHBondContact O-CA 3.36Å; E70-Q105 PolarHBondContact OE2-NE2 3.19Å; E70-W106 PolarHBondContact O-N 3.15Å
71D96.2Very high95Very high5 Ų543 Ų433%0.02721%0.211CC..  trans-106.7158.3169.958.843.8000111Y66 S67 H69 C80 Q104Y66-D71 WeakPolarHBondContact CA-O 3.29Å; S67-D71 WeakPolarHBondContact CB-OD1 2.97Å; S67-D71 PolarHBondContact N-O 2.76Å; S67-D71 PolarHBondContact OG-OD1 3.48Å; S67-D71 PolarHBondContact OG-OD2 2.87Å; H69-D71 WeakPolarHBondContact CB-OD2 3.15Å; H69-D71 PolarHBondContact O-N 3.32Å; D71-C80 HydrophobicContact CB-CB 4.47Å; D71-Q104 WeakPolarHBondContact CA-O 3.41Å; D71-Q104 WeakPolarHBondContact CB-O 3.32Å
72I98.1Very high95.1Very high0 Ų041.1 Ų41.10%020%0.2CC..EExtended strand (participates in β ladder)trans-105.6103.6175.5-58.1173.4000106.9I25 F64 Y66 C80 L81 W106 L121 W155I25-I72 HydrophobicContact CD1-CG2 4.1Å; F64-I72 HydrophobicContact CB-CG2 3.98Å; F64-I72 HydrophobicContact CD1-CG2 4.04Å; F64-I72 HydrophobicContact CG-CG2 4.32Å; Y66-I72 HydrophobicContact CD2-CG1 4.17Å; I72-C80 CarbonylContact O-C 3.6Å; I72-C80 WeakPolarHBondContact O-CA 3.29Å; I72-L81 HydrophobicContact CB-CB 4.3Å; I72-L81 HydrophobicContact CB-CD1 3.89Å; I72-L81 HydrophobicContact CB-CG 4Å; I72-L81 HydrophobicContact CD1-CD1 4.12Å; I72-L81 HydrophobicContact CG2-CD1 3.64Å; I72-L81 HydrophobicContact CG2-CG 3.91Å; I72-L81 PolarHBondContact O-N 2.59Å; I72-W106 HydrophobicContact CD1-CB 3.74Å; I72-W106 HydrophobicContact CD1-CD2 3.97Å; I72-W106 HydrophobicContact CD1-CG 3.57Å; I72-W106 HydrophobicContact CG1-CB 3.91Å; I72-W106 HydrophobicContact CG1-CG 3.83Å; I72-L121 HydrophobicContact CD1-CD1 3.78Å; I72-L121 HydrophobicContact CD1-CD2 3.86Å; I72-L121 HydrophobicContact CD1-CG 4.26Å; I72-W155 HydrophobicContact CD1-CH2 4.35Å; I72-W155 HydrophobicContact CD1-CZ3 4.38Å; I72-W155 HydrophobicContact CG1-CH2 4.02Å; I72-W155 HydrophobicContact CG1-CZ3 4.44Å; I72-W155 HydrophobicContact CG2-CH2 3.9Å; I72-W155 HydrophobicContact CG2-CZ2 4.4Å
73R96.8Very high95.1Very high38 Ų3841.1 Ų41.114%0.14320%0.2CC..EExtended strand (participates in β ladder)trans-102.9143.1-175.766.4-172179.7168.58.8111.5E16 F64 E65 M75 S79E16-R73 IonicContact OE1-NH1 2.7Å; E16-R73 PolarHBondContact OE1-NH1 3.15Å; E16-R73 IonicContact OE2-CZ 3.49Å; E16-R73 IonicContact OE2-NH1 3.27Å; E16-R73 PolarHBondContact OE2-NH1 3.15Å; E16-R73 IonicContact OE2-NH2 2.8Å; E16-R73 PolarHBondContact OE2-NH2 2.65Å; E16-R73 VanDerWaalsContact OE2-NH2 3.09Å; F64-R73 CarbonylContact C-O 3.6Å; F64-R73 VanDerWaalsContact CA-O 3.29Å; F64-R73 WeakPolarHBondContact CA-O 3.4Å; E65-R73 VanDerWaalsContact CD-CZ 3.43Å; E65-R73 HydrophobicContact CG-CG 3.27Å; E65-R73 PolarHBondContact N-O 3.02Å; E65-R73 PolarHBondContact O-N 2.76Å; E65-R73 IonicContact OE1-CZ 3.03Å; E65-R73 VanDerWaalsContact OE1-CZ 3.27Å; E65-R73 IonicContact OE1-NE 2.71Å; E65-R73 PolarHBondContact OE1-NE 2.94Å; E65-R73 IonicContact OE1-NH2 2.82Å; E65-R73 PolarHBondContact OE1-NH2 2.99Å; E65-R73 IonicContact OE2-CZ 2.73Å; E65-R73 IonicContact OE2-NE 3.36Å; E65-R73 PolarHBondContact OE2-NE 3.41Å; E65-R73 IonicContact OE2-NH2 3.4Å; E65-R73 PolarHBondContact OE2-NH2 2.86Å; R73-M75 PolarHBondContact O-N 3.08Å; R73-S79 WeakPolarHBondContact CA-O 3.46Å
74V97.6Very high95Very high2 Ų239.7 Ų39.71%0.01220%0.203CC..EExtended strand (participates in β ladder)trans-68.4121.2167.8-178.80000107.4A37 V61 F64 K76 Q77 S79 L94A37-V74 HydrophobicContact CB-CG2 3.79Å; V61-V74 HydrophobicContact CG1-CG1 3.41Å; V61-V74 VanDerWaalsContact CG1-CG1 3.41Å; F64-V74 HydrophobicContact CD1-CG2 4.1Å; F64-V74 HydrophobicContact CE1-CG2 3.73Å; V74-K76 PolarHBondContact O-N 2.83Å; V74-Q77 HydrophobicContact CB-CB 4.11Å; V74-Q77 HydrophobicContact CG1-CB 4.01Å; V74-Q77 VanDerWaalsContact CG1-CD 3.48Å; V74-Q77 HydrophobicContact CG1-CG 3.85Å; V74-Q77 PolarHBondContact O-N 2.8Å; V74-Q77 VanDerWaalsContact O-N 3.1Å; V74-S79 PolarHBondContact N-O 2.88Å; V74-L94 HydrophobicContact CG2-CD1 3.9Å; V74-L94 HydrophobicContact CG2-CD2 3.81Å
75M94.2Very high94.8Very high52 Ų5243.8 Ų43.826%0.25622%0.224SC..THydrogen-bonded Turntrans-54.8130.2-173.5-71.5-168.583.600110.6D22 K63 E65 R73 Q77D22-M75 HydrophobicContact CB-SD 4.47Å; K63-M75 HydrophobicContact CB-CB 4.22Å; K63-M75 HydrophobicContact CB-CG 4.09Å; K63-M75 HydrophobicContact CB-SD 3.83Å; K63-M75 PolarHBondContact O-N 3.33Å; E65-M75 HydrophobicContact CB-CG 3.98Å; E65-M75 HydrophobicContact CG-CG 4Å; R73-M75 PolarHBondContact O-N 3.08Å; M75-Q77 PolarHBondContact O-N 2.95Å
76K84Confident94.7Very high205 Ų20544 Ų4489%0.89123%0.231SC*.THydrogen-bonded Turntrans63.512.7177.9-49.4179.2178.4-177.20116V74V74-K76 PolarHBondContact O-N 2.83Å
77Q87.3Confident94.7Very high100 Ų10048.5 Ų48.547%0.46725%0.251SS..THydrogen-bonded Turntrans-114.2-7.8179.1-64.1-1704.700114.6V74 M75 S79V74-Q77 HydrophobicContact CB-CB 4.11Å; V74-Q77 HydrophobicContact CG1-CB 4.01Å; V74-Q77 VanDerWaalsContact CG1-CD 3.48Å; V74-Q77 HydrophobicContact CG1-CG 3.85Å; V74-Q77 PolarHBondContact O-N 2.8Å; V74-Q77 VanDerWaalsContact O-N 3.1Å; M75-Q77 PolarHBondContact O-N 2.95Å; Q77-S79 PolarHBondContact O-N 2.98Å; Q77-S79 PolarHBondContact O-OG 3.26Å
78G91.1Very high94.9Very high49 Ų4953.3 Ų53.351%0.50528%0.276SS..  trans63.513.9177.800000114.9C97G78-C97 VanDerWaalsContact C-SG 3.56Å; G78-C97 PolarHBondContact O-N 3.06Å; G78-C97 PolarHBondContact O-SG 2.91Å; G78-C97 VanDerWaalsContact O-SG 3.38Å
79S97.8Very high95.3Very high30 Ų3056 Ų5621%0.2129%0.289CS..EExtended strand (participates in β ladder)trans-111.7138.5178.9-59.70000110.3R73 V74 Q77 Y95R73-S79 WeakPolarHBondContact CA-O 3.46Å; V74-S79 PolarHBondContact N-O 2.88Å; Q77-S79 PolarHBondContact O-N 2.98Å; Q77-S79 PolarHBondContact O-OG 3.26Å; S79-Y95 WeakPolarHBondContact CA-O 3.45Å
80C98.3Very high95.5Very high0 Ų054.1 Ų54.10%028%0.282CS..EExtended strand (participates in β ladder)trans-114.6152.2-172.6-80.80000111.5D71 I72 D82 L94 Y95 C97 Q104D71-C80 HydrophobicContact CB-CB 4.47Å; I72-C80 CarbonylContact O-C 3.6Å; I72-C80 WeakPolarHBondContact O-CA 3.29Å; C80-D82 PolarHBondContact O-N 2.86Å; C80-L94 WeakPolarHBondContact O-CA 3.3Å; C80-Y95 PolarHBondContact N-O 3.21Å; C80-Y95 PolarHBondContact O-N 3.23Å; C80-C97 VanDerWaalsContact CA-SG 3.59Å; C80-C97 HydrophobicContact CB-CB 4.04Å; C80-C97 WeakPolarHBondContact CB-SG 3.33Å; C80-C97 PolarHBondContact N-SG 2.94Å; C80-C97 WeakPolarHBondContact SG-CB 3.3Å; C80-C97 CovalentContact SG-SG 2.04Å; C80-C97 PolarHBondContact SG-SG 2.84Å; C80-Q104 HydrophobicContact CB-CG 4.46Å
81L98.7Very high95.7Very high1 Ų154.5 Ų54.51%0.00529%0.286CS..EExtended strand (participates in β ladder)trans-63.3117.3167.4-64.1-169.3000109.4L35 V46 F64 I72 V92 L94 W106L35-L81 HydrophobicContact CD1-CD1 4.39Å; V46-L81 HydrophobicContact CB-CD2 4.45Å; V46-L81 HydrophobicContact CG1-CD2 4.34Å; V46-L81 HydrophobicContact CG2-CD2 3.76Å; F64-L81 HydrophobicContact CE1-CD2 4.03Å; I72-L81 HydrophobicContact CB-CB 4.3Å; I72-L81 HydrophobicContact CB-CD1 3.89Å; I72-L81 HydrophobicContact CB-CG 4Å; I72-L81 HydrophobicContact CD1-CD1 4.12Å; I72-L81 HydrophobicContact CG2-CD1 3.64Å; I72-L81 HydrophobicContact CG2-CG 3.91Å; I72-L81 PolarHBondContact O-N 2.59Å; L81-V92 HydrophobicContact CB-CG1 3.92Å; L81-V92 HydrophobicContact CD2-CG1 4.05Å; L81-V92 HydrophobicContact CG-CG1 4.38Å; L81-L94 HydrophobicContact CD2-CD2 3.88Å; L81-W106 HydrophobicContact CB-CZ2 4.04Å; L81-W106 PolarHBondContact O-NE1 3.25Å
82D98.5Very high95.8Very high4 Ų454.3 Ų54.32%0.02129%0.285CS..EExtended strand (participates in β ladder)trans-123.7139.4-175-167.8-50.7000110.6C80 P84 I93 Y95 N103 Q104C80-D82 PolarHBondContact O-N 2.86Å; D82-P84 VanDerWaalsContact OD1-CD 3.25Å; D82-P84 WeakPolarHBondContact OD1-CD 3.36Å; D82-P84 WeakPolarHBondContact OD1-CG 3.27Å; D82-I93 HydrophobicContact CB-CG1 4.16Å; D82-I93 PolarHBondContact N-O 2.77Å; D82-I93 WeakPolarHBondContact O-CG1 3.4Å; D82-I93 PolarHBondContact O-N 3.38Å; D82-Y95 WeakPolarHBondContact OD2-CB 3.43Å; D82-N103 PolarHBondContact OD1-ND2 2.86Å; D82-N103 PolarHBondContact OD2-ND2 3.49Å; D82-Q104 HydrophobicContact CB-CG 3.97Å; D82-Q104 WeakPolarHBondContact OD2-CG 3.47Å; D82-Q104 PolarHBondContact OD2-NE2 3.4Å
83V98.3Very high95.8Very high1 Ų154.8 Ų54.81%0.00629%0.288CS..  trans-12687.8174.6-171.60000109.8D85 A86 A90 V92 N103 W106 L123 V141V83-D85 VanDerWaalsContact C-N 3.26Å; V83-D85 PolarHBondContact O-N 3.5Å; V83-A86 HydrophobicContact CG1-CB 4.34Å; V83-A90 HydrophobicContact CG1-CB 4.17Å; V83-V92 HydrophobicContact CG2-CG1 4.33Å; V83-V92 HydrophobicContact CG2-CG2 4.02Å; V83-N103 PolarHBondContact N-O 2.78Å; V83-N103 VanDerWaalsContact O-CB 3.27Å; V83-N103 WeakPolarHBondContact O-CB 3.4Å; V83-W106 HydrophobicContact CG2-CH2 3.82Å; V83-W106 HydrophobicContact CG2-CZ2 3.74Å; V83-L123 HydrophobicContact CB-CD1 4.24Å; V83-L123 HydrophobicContact CB-CD2 3.87Å; V83-L123 HydrophobicContact CG1-CD2 4.23Å; V83-L123 HydrophobicContact CG2-CD1 4.01Å; V83-L123 HydrophobicContact CG2-CD2 4.31Å; V83-V141 HydrophobicContact CG1-CG1 4.31Å; V83-V141 HydrophobicContact CG1-CG2 3.68Å; V83-V141 HydrophobicContact CG2-CG1 3.88Å
84P96.2Very high95.9Very high87 Ų8753.4 Ų53.457%0.56528%0.283SS*.SBendtrans-60.8-31.9-171.8-27.334.9000114.7D82 I93D82-P84 VanDerWaalsContact OD1-CD 3.25Å; D82-P84 WeakPolarHBondContact OD1-CD 3.36Å; D82-P84 WeakPolarHBondContact OD1-CG 3.27Å; P84-I93 HydrophobicContact CG-CD1 3.6Å; P84-I93 HydrophobicContact CG-CG1 4.12Å
85D93.4Very high95.9Very high85 Ų8558 Ų5846%0.45530%0.301SS..SBendtrans-137.7101.6179.4172.115.9000108.6V83 K87 A90V83-D85 VanDerWaalsContact C-N 3.26Å; V83-D85 PolarHBondContact O-N 3.5Å; D85-K87 PolarHBondContact O-N 2.86Å; D85-K87 VanDerWaalsContact OD2-CD 3.27Å; D85-K87 WeakPolarHBondContact OD2-CD 3.27Å; D85-K87 VanDerWaalsContact OD2-CE 3.28Å; D85-K87 WeakPolarHBondContact OD2-CE 3.44Å; D85-K87 IonicContact OD2-NZ 3.42Å; D85-K87 PolarHBondContact OD2-NZ 3.35Å; D85-A90 WeakPolarHBondContact O-CB 3.28Å
86A94.4Very high96.1Very high30 Ų3059 Ų5925%0.24831%0.311CS..  trans-75.231.3-171.800000115V83 L123 S126 V128V83-A86 HydrophobicContact CG1-CB 4.34Å; A86-L123 HydrophobicContact CB-CD2 3.81Å; A86-S126 VanDerWaalsContact CB-OG 3.24Å; A86-S126 WeakPolarHBondContact CB-OG 3.43Å; A86-V128 HydrophobicContact CB-CG2 4.2Å
87K97Very high96.7Very high128 Ų12851.3 Ų51.356%0.55728%0.282SS*.  trans-64.7162.3172.964.8178.9169-130.80112.1D85 K89 A90D85-K87 PolarHBondContact O-N 2.86Å; D85-K87 VanDerWaalsContact OD2-CD 3.27Å; D85-K87 WeakPolarHBondContact OD2-CD 3.27Å; D85-K87 VanDerWaalsContact OD2-CE 3.28Å; D85-K87 WeakPolarHBondContact OD2-CE 3.44Å; D85-K87 IonicContact OD2-NZ 3.42Å; D85-K87 PolarHBondContact OD2-NZ 3.35Å; K87-K89 PolarHBondContact O-N 2.84Å; K87-A90 HydrophobicContact CG-CB 3.96Å; K87-A90 WeakPolarHBondContact O-CB 3.42Å; K87-A90 PolarHBondContact O-N 2.99Å
88N97.7Very high97.1Very high105 Ų10549.6 Ų49.656%0.56127%0.274SS*.THydrogen-bonded Turntrans-54.9125.3177.5174.256.7000111.5A90 K142N88-A90 VanDerWaalsContact C-N 3.27Å; N88-A90 PolarHBondContact O-N 2.79Å; N88-K142 WeakPolarHBondContact OD1-CG 3.31Å
89K97.9Very high97.2Very high124 Ų12448.1 Ų48.154%0.53926%0.259SS..THydrogen-bonded Turntrans62.924.8-174.9-59.5-172.8171-174.70115K87 I91 F140 V141K87-K89 PolarHBondContact O-N 2.84Å; K89-I91 PolarHBondContact O-N 2.84Å; K89-F140 HydrophobicContact CB-CD2 4.22Å; K89-F140 HydrophobicContact CB-CG 4.47Å; K89-F140 HydrophobicContact CG-CD2 3.99Å; K89-F140 HydrophobicContact CG-CE2 4.08Å; K89-V141 VanDerWaalsContact CA-O 3.27Å; K89-V141 WeakPolarHBondContact CA-O 3.28Å; K89-V141 PolarHBondContact N-O 3.26Å
90A98.1Very high97Very high11 Ų1154.2 Ų54.29%0.09128%0.284CS..EExtended strand (participates in β ladder)trans-61.8137.4168.700000110.8V83 D85 K87 N88 F140 V141V83-A90 HydrophobicContact CG1-CB 4.17Å; D85-A90 WeakPolarHBondContact O-CB 3.28Å; K87-A90 HydrophobicContact CG-CB 3.96Å; K87-A90 WeakPolarHBondContact O-CB 3.42Å; K87-A90 PolarHBondContact O-N 2.99Å; N88-A90 VanDerWaalsContact C-N 3.27Å; N88-A90 PolarHBondContact O-N 2.79Å; A90-F140 CarbonylContact O-C 3.54Å; A90-F140 WeakPolarHBondContact O-CA 3.42Å; A90-F140 WeakPolarHBondContact O-CB 3.45Å; A90-V141 HydrophobicContact CB-CG2 3.85Å; A90-V141 PolarHBondContact O-N 2.79Å
91I97.9Very high96.8Very high88 Ų8854.8 Ų54.845%0.45129%0.29SS..EExtended strand (participates in β ladder)trans-70155.1179.359.6172.6000110.9P45 K89 I93P45-I91 HydrophobicContact CB-CB 3.99Å; P45-I91 HydrophobicContact CB-CD1 4.24Å; P45-I91 HydrophobicContact CB-CG2 4.41Å; K89-I91 PolarHBondContact O-N 2.84Å; I91-I93 HydrophobicContact CD1-CG2 3.84Å; I91-I93 HydrophobicContact CG1-CG2 4.16Å
92V98.6Very high96.6Very high1 Ų156.1 Ų56.11%0.00630%0.304CS..PPolyproline II helixtrans-102.4125.9170.1-1720000108.3P45 V46 L81 V83 W106 L130 V139 V141P45-V92 CarbonylContact C-O 3.59Å; P45-V92 VanDerWaalsContact CA-O 3.27Å; P45-V92 WeakPolarHBondContact CA-O 3.4Å; P45-V92 WeakPolarHBondContact CB-O 3.43Å; V46-V92 PolarHBondContact N-O 3.39Å; L81-V92 HydrophobicContact CB-CG1 3.92Å; L81-V92 HydrophobicContact CD2-CG1 4.05Å; L81-V92 HydrophobicContact CG-CG1 4.38Å; V83-V92 HydrophobicContact CG2-CG1 4.33Å; V83-V92 HydrophobicContact CG2-CG2 4.02Å; V92-W106 HydrophobicContact CG1-CZ2 4.31Å; V92-L130 HydrophobicContact CG2-CD1 3.57Å; V92-V139 HydrophobicContact CG2-CG1 4.24Å; V92-V141 HydrophobicContact CG2-CG1 4.25Å
93I98.5Very high96.6Very high10 Ų1058.6 Ų58.65%0.05132%0.318CS..EExtended strand (participates in β ladder)trans-115.1177.9-179.155.8157.5000110.3N41 D82 P84 I91N41-I93 WeakPolarHBondContact O-CB 3.46Å; D82-I93 HydrophobicContact CB-CG1 4.16Å; D82-I93 PolarHBondContact N-O 2.77Å; D82-I93 WeakPolarHBondContact O-CG1 3.4Å; D82-I93 PolarHBondContact O-N 3.38Å; P84-I93 HydrophobicContact CG-CD1 3.6Å; P84-I93 HydrophobicContact CG-CG1 4.12Å; I91-I93 HydrophobicContact CD1-CG2 3.84Å; I91-I93 HydrophobicContact CG1-CG2 4.16Å
94L98.6Very high96.5Very high8 Ų858.7 Ų58.74%0.04232%0.318CS..EExtended strand (participates in β ladder)trans-104.3134.4166-65-174.3000110.3A37 A40 N41 E42 V46 V74 C80 L81A37-L94 HydrophobicContact CB-CD1 3.89Å; A40-L94 HydrophobicContact CB-CD1 3.78Å; A40-L94 HydrophobicContact CB-CG 3.87Å; N41-L94 CarbonylContact C-O 3.48Å; E42-L94 PolarHBondContact N-O 3.06Å; V46-L94 HydrophobicContact CG2-CD2 3.9Å; V46-L94 HydrophobicContact CG2-CG 4.01Å; V74-L94 HydrophobicContact CG2-CD1 3.9Å; V74-L94 HydrophobicContact CG2-CD2 3.81Å; C80-L94 WeakPolarHBondContact O-CA 3.3Å; L81-L94 HydrophobicContact CD2-CD2 3.88Å
95Y98.2Very high96.6Very high100 Ų10056.7 Ų56.739%0.39230%0.301SS..EExtended strand (participates in β ladder)trans-138.3153.1171.9-163.2-98000109E42 S79 C80 D82 C97E42-Y95 VanDerWaalsContact CD-CE2 3.47Å; E42-Y95 HydrophobicContact CG-CD2 3.79Å; E42-Y95 HydrophobicContact CG-CE2 4.24Å; E42-Y95 WeakPolarHBondContact OE1-CE2 3.12Å; S79-Y95 WeakPolarHBondContact CA-O 3.45Å; C80-Y95 PolarHBondContact N-O 3.21Å; C80-Y95 PolarHBondContact O-N 3.23Å; D82-Y95 WeakPolarHBondContact OD2-CB 3.43Å; Y95-C97 PolarHBondContact O-N 2.73Å
96P98Very high96.8Very high72 Ų7252.7 Ų52.747%0.46828%0.279SS..EExtended strand (participates in β ladder)trans-49.9131.1174.5-30.536.6000112.2H98 Q104P96-H98 PolarHBondContact O-N 2.93Å; P96-Q104 PolarHBondContact O-NE2 3.06Å
97C96.8Very high96.9Very high43 Ų4355 Ų5529%0.29128%0.284SS..  trans-63.4125.9178.1-62.60000110G78 C80 Y95G78-C97 VanDerWaalsContact C-SG 3.56Å; G78-C97 PolarHBondContact O-N 3.06Å; G78-C97 PolarHBondContact O-SG 2.91Å; G78-C97 VanDerWaalsContact O-SG 3.38Å; C80-C97 VanDerWaalsContact CA-SG 3.59Å; C80-C97 HydrophobicContact CB-CB 4.04Å; C80-C97 WeakPolarHBondContact CB-SG 3.33Å; C80-C97 PolarHBondContact N-SG 2.94Å; C80-C97 WeakPolarHBondContact SG-CB 3.3Å; C80-C97 CovalentContact SG-SG 2.04Å; C80-C97 PolarHBondContact SG-SG 2.84Å; Y95-C97 PolarHBondContact O-N 2.73Å
98H94.9Very high96.9Very high64 Ų6450 Ų5030%0.29626%0.263SS..  trans-113.1-10.7179.756.474.9000114.4P96 Q100 G101 Q104P96-H98 PolarHBondContact O-N 2.93Å; H98-Q100 HydrophobicContact CB-CG 4.48Å; H98-Q100 WeakPolarHBondContact ND1-CB 3.45Å; H98-Q100 PolarHBondContact ND1-N 3.21Å; H98-Q100 WeakPolarHBondContact O-CG 3.29Å; H98-Q100 PolarHBondContact O-N 3.39Å; H98-Q100 VanDerWaalsContact O-N 3.14Å; H98-G101 PolarHBondContact CE1-O 2.88Å; H98-Q104 PolarHBondContact CD2-NE2 2.78Å; H98-Q104 VanDerWaalsContact CD2-NE2 3.31Å; H98-Q104 PolarHBondContact CD2-OE1 2.86Å; H98-Q104 VanDerWaalsContact N-OE1 3.11Å; H98-Q104 WeakPolarHBondContact NE2-CG 3.15Å; H98-Q104 PolarHBondContact NE2-OE1 3.11Å
99G93.2Very high96.7Very high18 Ų1851.4 Ų51.419%0.18626%0.261CS..SBendtrans63.319.5174.900000115
100Q93.6Very high96.5Very high159 Ų15947.1 Ų47.174%0.74325%0.246SC*.SBendtrans-1006.2-178.4-56.8176-100112.9H98H98-Q100 HydrophobicContact CB-CG 4.48Å; H98-Q100 WeakPolarHBondContact ND1-CB 3.45Å; H98-Q100 PolarHBondContact ND1-N 3.21Å; H98-Q100 WeakPolarHBondContact O-CG 3.29Å; H98-Q100 PolarHBondContact O-N 3.39Å; H98-Q100 VanDerWaalsContact O-N 3.14Å
101G94.3Very high96.2Very high12 Ų1247.3 Ų47.312%0.12425%0.245CC..  trans71.2-140.1-173.600000112.4H98 N103 Q104H98-G101 PolarHBondContact CE1-O 2.88Å; G101-N103 PolarHBondContact O-N 2.86Å; G101-Q104 PolarHBondContact O-N 2.91Å
102G94.8Very high95.7Very high29 Ų2949.9 Ų49.930%0.29926%0.26SS..G310 helixtrans72.1-127.4175.700000113.5Q104 Q105G102-Q104 PolarHBondContact O-N 3.05Å; G102-Q105 PolarHBondContact O-N 3.42Å
103N97.6Very high95.1Very high56 Ų5658.3 Ų58.330%0.29930%0.299SS..G310 helixtrans-72.3-7.3179.557.2-46.7000114.6D82 V83 G101D82-N103 PolarHBondContact OD1-ND2 2.86Å; D82-N103 PolarHBondContact OD2-ND2 3.49Å; V83-N103 PolarHBondContact N-O 2.78Å; V83-N103 VanDerWaalsContact O-CB 3.27Å; V83-N103 WeakPolarHBondContact O-CB 3.4Å; G101-N103 PolarHBondContact O-N 2.86Å
104Q97.9Very high94.7Very high2 Ų262.2 Ų62.21%0.00932%0.32CS..G310 helixtrans-109-4.2171.8-66.3-171.3-6.900113.4D71 C80 D82 P96 H98 G101 G102D71-Q104 WeakPolarHBondContact CA-O 3.41Å; D71-Q104 WeakPolarHBondContact CB-O 3.32Å; C80-Q104 HydrophobicContact CB-CG 4.46Å; D82-Q104 HydrophobicContact CB-CG 3.97Å; D82-Q104 WeakPolarHBondContact OD2-CG 3.47Å; D82-Q104 PolarHBondContact OD2-NE2 3.4Å; P96-Q104 PolarHBondContact O-NE2 3.06Å; H98-Q104 PolarHBondContact CD2-NE2 2.78Å; H98-Q104 VanDerWaalsContact CD2-NE2 3.31Å; H98-Q104 PolarHBondContact CD2-OE1 2.86Å; H98-Q104 VanDerWaalsContact N-OE1 3.11Å; H98-Q104 WeakPolarHBondContact NE2-CG 3.15Å; H98-Q104 PolarHBondContact NE2-OE1 3.11Å; G101-Q104 PolarHBondContact O-N 2.91Å; G102-Q104 PolarHBondContact O-N 3.05Å
105Q98Very high94.3Very high46 Ų4668.2 Ų68.222%0.21534%0.342CS..  trans-81.2133.1178.8-159.2177.221.400110.5E70 G102 L123 G124E70-Q105 HydrophobicContact CB-CG 4.01Å; E70-Q105 CarbonylContact O-C 3.55Å; E70-Q105 WeakPolarHBondContact O-CA 3.36Å; E70-Q105 PolarHBondContact OE2-NE2 3.19Å; G102-Q105 PolarHBondContact O-N 3.42Å; Q105-L123 CarbonylContact O-C 3.54Å; Q105-G124 PolarHBondContact O-N 3.03Å
106W97.9Very high94Very high0 Ų065.7 Ų65.70%034%0.339CS..EExtended strand (participates in β ladder)trans-126.4136.3175.3-62.890.1000109.7Y66 E70 I72 L81 V83 V92 L121 V122 L123 L130 V141Y66-W106 VanDerWaalsContact CE2-O 3.32Å; Y66-W106 WeakPolarHBondContact CE2-O 3.13Å; Y66-W106 PolarHBondContact OH-O 2.75Å; E70-W106 PolarHBondContact O-N 3.15Å; I72-W106 HydrophobicContact CD1-CB 3.74Å; I72-W106 HydrophobicContact CD1-CD2 3.97Å; I72-W106 HydrophobicContact CD1-CG 3.57Å; I72-W106 HydrophobicContact CG1-CB 3.91Å; I72-W106 HydrophobicContact CG1-CG 3.83Å; L81-W106 HydrophobicContact CB-CZ2 4.04Å; L81-W106 PolarHBondContact O-NE1 3.25Å; V83-W106 HydrophobicContact CG2-CH2 3.82Å; V83-W106 HydrophobicContact CG2-CZ2 3.74Å; V92-W106 HydrophobicContact CG1-CZ2 4.31Å; W106-L121 HydrophobicContact CE3-CB 4.12Å; W106-V122 CarbonylContact C-O 3.54Å; W106-V122 WeakPolarHBondContact CA-O 3.43Å; W106-L123 HydrophobicContact CD2-CD1 4.07Å; W106-L123 HydrophobicContact CE3-CB 4.46Å; W106-L123 HydrophobicContact CE3-CD1 4.2Å; W106-L123 HydrophobicContact CH2-CD1 3.86Å; W106-L123 HydrophobicContact CZ2-CD1 3.7Å; W106-L123 HydrophobicContact CZ3-CB 4.25Å; W106-L123 HydrophobicContact CZ3-CD1 4.1Å; W106-L130 HydrophobicContact CH2-CD1 3.94Å; W106-L130 HydrophobicContact CZ3-CB 4.01Å; W106-L130 HydrophobicContact CZ3-CD1 4.28Å; W106-V141 HydrophobicContact CH2-CG1 3.93Å; W106-V141 HydrophobicContact CZ3-CG1 4.38Å
107K96.2Very high93.8Very high79 Ų7965.1 Ų65.134%0.34333%0.332SS..EExtended strand (participates in β ladder)trans-104.1124.7171.6-65.9170.7-179.1161.40107.8V122 G124K107-V122 HydrophobicContact CB-CB 4.32Å; K107-V122 PolarHBondContact N-O 3.24Å; K107-V122 PolarHBondContact O-N 2.83Å; K107-G124 PolarHBondContact NZ-O 3.49Å
108I95.4Very high93.8Very high24 Ų2465.1 Ų65.112%0.12333%0.331CS..EExtended strand (participates in β ladder)trans-81.9122.9170.9-52.9-175.7000108.4A21 Y66 L119 L121 W155 W160A21-I108 HydrophobicContact CB-CD1 4.46Å; Y66-I108 HydrophobicContact CD1-CD1 3.7Å; Y66-I108 HydrophobicContact CD1-CG1 4.46Å; Y66-I108 HydrophobicContact CD2-CD1 3.7Å; Y66-I108 HydrophobicContact CD2-CG1 3.97Å; Y66-I108 HydrophobicContact CE1-CD1 3.98Å; Y66-I108 HydrophobicContact CE1-CG1 4.3Å; Y66-I108 HydrophobicContact CE2-CD1 3.97Å; Y66-I108 HydrophobicContact CE2-CG1 3.79Å; Y66-I108 HydrophobicContact CG-CD1 3.53Å; Y66-I108 HydrophobicContact CG-CG1 4.29Å; I108-L119 HydrophobicContact CG2-CB 3.96Å; I108-L119 HydrophobicContact CG2-CD1 3.97Å; I108-L119 HydrophobicContact CG2-CD2 3.7Å; I108-L119 HydrophobicContact CG2-CG 4.07Å; I108-L121 HydrophobicContact CG1-CD2 4.04Å; I108-W155 HydrophobicContact CD1-CE3 4.28Å; I108-W155 HydrophobicContact CD1-CZ3 3.93Å; I108-W160 HydrophobicContact CB-CH2 4.1Å; I108-W160 HydrophobicContact CB-CZ3 4.34Å; I108-W160 HydrophobicContact CG2-CH2 3.38Å; I108-W160 HydrophobicContact CG2-CZ2 3.96Å; I108-W160 HydrophobicContact CG2-CZ3 4.05Å
109R94.9Very high93.9Very high134 Ų13462.1 Ų62.151%0.50632%0.317SS..EExtended strand (participates in β ladder)trans-116.4124.5176.8-67-66.8-168.7166.71.5110.2L119 H120 V122R109-L119 CarbonylContact O-C 3.52Å; R109-L119 VanDerWaalsContact O-CA 3.3Å; R109-L119 WeakPolarHBondContact O-CA 3.5Å; R109-L119 WeakPolarHBondContact O-CB 3.4Å; R109-H120 HydrophobicContact CB-CB 4.29Å; R109-H120 PolarHBondContact N-O 2.84Å; R109-H120 PolarHBondContact O-N 3.2Å; R109-V122 HydrophobicContact CB-CG2 4.37Å; R109-V122 HydrophobicContact CG-CG2 3.75Å
110P93.8Very high94.2Very high34 Ų3461.3 Ų61.322%0.22131%0.309CS..EExtended strand (participates in β ladder)trans-63.7140.5174.924.3-30.4000110.8D114 W160P110-D114 WeakPolarHBondContact CB-O 3.4Å; P110-W160 HydrophobicContact CB-CH2 4.13Å; P110-W160 HydrophobicContact CB-CZ2 3.96Å; P110-W160 HydrophobicContact CG-CH2 4.24Å
111T91.4Very high94.4Very high14 Ų1453.7 Ų53.79%0.08627%0.273CS..G310 helixtrans-72.8134.6171.9-55.30000109.1H113 D114 P118 H120T111-H113 PolarHBondContact O-N 3.13Å; T111-H113 VanDerWaalsContact O-N 3.08Å; T111-D114 PolarHBondContact O-N 3.46Å; T111-P118 WeakPolarHBondContact CB-O 3.38Å; T111-P118 HydrophobicContact CG2-CG 4.22Å; T111-P118 PolarHBondContact N-O 3Å; T111-P118 PolarHBondContact OG1-O 2.98Å; T111-H120 PolarHBondContact OG1-CE1 2.04Å; T111-H120 PolarHBondContact OG1-ND1 2.65Å
112N88Confident94.6Very high142 Ų14253.5 Ų53.576%0.75927%0.27SS*.G310 helixtrans54.226.6-179.1-56.9-35.7000115.2D114N112-D114 PolarHBondContact O-N 3Å; N112-D114 VanDerWaalsContact O-N 3.15Å
113H85.8Confident94.7Very high179 Ų17952.2 Ų52.283%0.82926%0.256SS*.G310 helixtrans61.910.7-174-53.7-81.2000115.3T111T111-H113 PolarHBondContact O-N 3.13Å; T111-H113 VanDerWaalsContact O-N 3.08Å
114D89.5Confident94.6Very high91 Ų9150.1 Ų50.149%0.48725%0.248SC..  trans-82.8117.9172.8-17812.6000110P110 T111 N112 S116P110-D114 WeakPolarHBondContact CB-O 3.4Å; T111-D114 PolarHBondContact O-N 3.46Å; N112-D114 PolarHBondContact O-N 3Å; N112-D114 VanDerWaalsContact O-N 3.15Å; D114-S116 VanDerWaalsContact CG-OG 3.24Å; D114-S116 PolarHBondContact O-N 3.48Å; D114-S116 PolarHBondContact OD2-OG 2.59Å
115R89.7Confident94.2Very high135 Ų13553.5 Ų53.551%0.50928%0.276SS..SBendtrans-7653.6177.8-70.1-172-175.3175.56.5110.9W160 S163R115-W160 HydrophobicContact CB-CB 4.22Å; R115-W160 HydrophobicContact CB-CD2 4.2Å; R115-W160 HydrophobicContact CB-CG 3.73Å; R115-W160 HydrophobicContact CG-CB 4.48Å; R115-W160 HydrophobicContact CG-CD2 4.27Å; R115-W160 HydrophobicContact CG-CG 4.14Å; R115-W160 PolarHBondContact O-NE1 2.98Å; R115-S163 PolarHBondContact NH1-OG 3.15Å
116S91.4Very high94.1Very high46 Ų4654.3 Ų54.332%0.32229%0.286SS..SBendtrans-141.3-178.517485.10000108.6D114D114-S116 VanDerWaalsContact CG-OG 3.24Å; D114-S116 PolarHBondContact O-N 3.48Å; D114-S116 PolarHBondContact OD2-OG 2.59Å
117N95.2Very high94.1Very high61 Ų6156.1 Ų56.133%0.32631%0.305SS..SBendtrans-71.1144.3167.9-85.6-41000109.6T154 W155N117-T154 HydrophobicContact CB-CG2 3.93Å; N117-T154 VanDerWaalsContact OD1-CA 3.3Å; N117-T154 WeakPolarHBondContact OD1-CA 3.33Å; N117-W155 PolarHBondContact ND2-O 3.08Å; N117-W155 PolarHBondContact OD1-N 3.06Å
118P97Very high94.2Very high42 Ų4253.2 Ų53.227%0.27329%0.294SS..  cis-89.9170.23.534.3-33.4000113.9V28 T111 W153 T154V28-P118 HydrophobicContact CG2-CB 3.72Å; V28-P118 HydrophobicContact CG2-CG 4.45Å; T111-P118 WeakPolarHBondContact CB-O 3.38Å; T111-P118 HydrophobicContact CG2-CG 4.22Å; T111-P118 PolarHBondContact N-O 3Å; T111-P118 PolarHBondContact OG1-O 2.98Å; P118-W153 CarbonylContact C-O 3.58Å; P118-W153 VanDerWaalsContact CA-O 3.29Å; P118-W153 WeakPolarHBondContact CA-O 3.42Å; P118-W153 WeakPolarHBondContact CB-O 3.14Å; P118-T154 HydrophobicContact CB-CG2 4.08Å
119L97.1Very high94.3Very high1 Ų152 Ų521%0.00529%0.288CS..EExtended strand (participates in β ladder)trans-131.9166.3-179.763.785.2000112I108 R109 L121 W153 W155 L158I108-L119 HydrophobicContact CG2-CB 3.96Å; I108-L119 HydrophobicContact CG2-CD1 3.97Å; I108-L119 HydrophobicContact CG2-CD2 3.7Å; I108-L119 HydrophobicContact CG2-CG 4.07Å; R109-L119 CarbonylContact O-C 3.52Å; R109-L119 VanDerWaalsContact O-CA 3.3Å; R109-L119 WeakPolarHBondContact O-CA 3.5Å; R109-L119 WeakPolarHBondContact O-CB 3.4Å; L119-L121 HydrophobicContact CD1-CD2 3.41Å; L119-L121 VanDerWaalsContact CD1-CD2 3.41Å; L119-L121 HydrophobicContact CD1-CG 3.61Å; L119-W153 HydrophobicContact CD1-CB 4.17Å; L119-W153 PolarHBondContact N-O 3.34Å; L119-W153 PolarHBondContact O-N 3.26Å; L119-W155 HydrophobicContact CD2-CB 4.21Å; L119-W155 HydrophobicContact CD2-CE3 4.38Å; L119-L158 HydrophobicContact CD2-CD1 4.11Å; L119-L158 HydrophobicContact CD2-CD2 3.78Å
120H97.8Very high94.5Very high1 Ų145.7 Ų45.71%0.00526%0.264CS..EExtended strand (participates in β ladder)trans-111.9137.9169-64.874.8000109.4R109 T111 V122 Y146 Q151 S152R109-H120 HydrophobicContact CB-CB 4.29Å; R109-H120 PolarHBondContact N-O 2.84Å; R109-H120 PolarHBondContact O-N 3.2Å; T111-H120 PolarHBondContact OG1-CE1 2.04Å; T111-H120 PolarHBondContact OG1-ND1 2.65Å; H120-V122 HydrophobicContact CB-CG2 4.41Å; H120-Y146 HydrophobicContact CB-CD1 4.35Å; H120-Y146 HydrophobicContact CB-CE1 4.41Å; H120-Y146 AromaticContact CD2-CD1 3.78Å; H120-Y146 PolarHBondContact CE1-O 3.23Å; H120-Y146 AromaticContact CG-CD1 3.82Å; H120-Y146 WeakPolarHBondContact NE2-CA 3.02Å; H120-Y146 PolarHBondContact NE2-O 2.7Å; H120-Q151 PolarHBondContact CD2-O 3.21Å; H120-S152 PolarHBondContact NE2-OG 3.12Å
121L98.2Very high94.7Very high0 Ų044.5 Ų44.50%026%0.256CS..EExtended strand (participates in β ladder)trans-101.1112.4174.9-62.5174.6000108.6I25 I72 W106 I108 L119 C129 L130 W153 W155I25-L121 HydrophobicContact CG2-CD1 4.41Å; I72-L121 HydrophobicContact CD1-CD1 3.78Å; I72-L121 HydrophobicContact CD1-CD2 3.86Å; I72-L121 HydrophobicContact CD1-CG 4.26Å; W106-L121 HydrophobicContact CE3-CB 4.12Å; I108-L121 HydrophobicContact CG1-CD2 4.04Å; L119-L121 HydrophobicContact CD1-CD2 3.41Å; L119-L121 VanDerWaalsContact CD1-CD2 3.41Å; L119-L121 HydrophobicContact CD1-CG 3.61Å; L121-C129 CarbonylContact O-C 3.31Å; L121-C129 WeakPolarHBondContact O-CA 3.19Å; L121-L130 HydrophobicContact CB-CB 3.91Å; L121-L130 HydrophobicContact CB-CD2 4.35Å; L121-L130 HydrophobicContact CD1-CD2 3.65Å; L121-L130 PolarHBondContact O-N 3.02Å; L121-W153 HydrophobicContact CD1-CG 4.41Å; L121-W155 HydrophobicContact CD2-CE3 4.48Å; L121-W155 HydrophobicContact CD2-CZ3 4.04Å
122V98.3Very high95.1Very high8 Ų844 Ų445%0.04825%0.253CS..EExtended strand (participates in β ladder)trans-113.4122.1-171.5-171.90000109.9W106 K107 R109 H120 G124 V128W106-V122 CarbonylContact C-O 3.54Å; W106-V122 WeakPolarHBondContact CA-O 3.43Å; K107-V122 HydrophobicContact CB-CB 4.32Å; K107-V122 PolarHBondContact N-O 3.24Å; K107-V122 PolarHBondContact O-N 2.83Å; R109-V122 HydrophobicContact CB-CG2 4.37Å; R109-V122 HydrophobicContact CG-CG2 3.75Å; H120-V122 HydrophobicContact CB-CG2 4.41Å; V122-G124 PolarHBondContact O-N 3.2Å; V122-V128 CarbonylContact C-O 3.57Å; V122-V128 WeakPolarHBondContact CA-O 3.32Å
123L98Very high95.6Very high2 Ų239.1 Ų39.11%0.0123%0.227CC..EExtended strand (participates in β ladder)trans-62.3127.8178.3-162.872.6000110.3V83 A86 Q105 W106 A125 G127 V128V83-L123 HydrophobicContact CB-CD1 4.24Å; V83-L123 HydrophobicContact CB-CD2 3.87Å; V83-L123 HydrophobicContact CG1-CD2 4.23Å; V83-L123 HydrophobicContact CG2-CD1 4.01Å; V83-L123 HydrophobicContact CG2-CD2 4.31Å; A86-L123 HydrophobicContact CB-CD2 3.81Å; Q105-L123 CarbonylContact O-C 3.54Å; W106-L123 HydrophobicContact CD2-CD1 4.07Å; W106-L123 HydrophobicContact CE3-CB 4.46Å; W106-L123 HydrophobicContact CE3-CD1 4.2Å; W106-L123 HydrophobicContact CH2-CD1 3.86Å; W106-L123 HydrophobicContact CZ2-CD1 3.7Å; W106-L123 HydrophobicContact CZ3-CB 4.25Å; W106-L123 HydrophobicContact CZ3-CD1 4.1Å; L123-A125 PolarHBondContact O-N 3.17Å; L123-G127 VanDerWaalsContact O-CA 3.31Å; L123-G127 WeakPolarHBondContact O-CA 3.39Å; L123-G127 PolarHBondContact O-N 3.46Å; L123-V128 HydrophobicContact CB-CG2 3.81Å; L123-V128 HydrophobicContact CD2-CG2 4.07Å; L123-V128 PolarHBondContact N-O 2.73Å
124G94.2Very high96.2Very high12 Ų1231.9 Ų31.912%0.12420%0.196CC..THydrogen-bonded Turntrans-63.6-42.3-169.400000113.5Q105 K107 V122Q105-G124 PolarHBondContact O-N 3.03Å; K107-G124 PolarHBondContact NZ-O 3.49Å; V122-G124 PolarHBondContact O-N 3.2Å
125A90.6Very high96.6Very high73 Ų7337.1 Ų37.160%0.60321%0.214SC*.THydrogen-bonded Turntrans-74-39.4-174.500000114.6L123L123-A125 PolarHBondContact O-N 3.17Å
126S95.6Very high97Very high62 Ų6238 Ų3843%0.43422%0.222SC..THydrogen-bonded Turntrans-116.3-11.3-172.4610000114.3A86 V128A86-S126 VanDerWaalsContact CB-OG 3.24Å; A86-S126 WeakPolarHBondContact CB-OG 3.43Å; S126-V128 VanDerWaalsContact C-N 3.25Å; S126-V128 PolarHBondContact O-N 3.28Å; S126-V128 WeakPolarHBondContact OG-CG2 3.21Å
127G97.3Very high97.3Very high38 Ų3841.9 Ų41.939%0.39223%0.229SC..  trans73.211.6178.500000114.9L123 C144L123-G127 VanDerWaalsContact O-CA 3.31Å; L123-G127 WeakPolarHBondContact O-CA 3.39Å; L123-G127 PolarHBondContact O-N 3.46Å; G127-C144 PolarHBondContact O-SG 3.14Å
128V98.4Very high97.5Very high18 Ų1840.7 Ų40.711%0.10923%0.226CC..PPolyproline II helixtrans-75.6151.3172.2-610000110.8A86 V122 L123 S126 V141 K142A86-V128 HydrophobicContact CB-CG2 4.2Å; V122-V128 CarbonylContact C-O 3.57Å; V122-V128 WeakPolarHBondContact CA-O 3.32Å; L123-V128 HydrophobicContact CB-CG2 3.81Å; L123-V128 HydrophobicContact CD2-CG2 4.07Å; L123-V128 PolarHBondContact N-O 2.73Å; S126-V128 VanDerWaalsContact C-N 3.25Å; S126-V128 PolarHBondContact O-N 3.28Å; S126-V128 WeakPolarHBondContact OG-CG2 3.21Å; V128-V141 HydrophobicContact CB-CB 4.2Å; V128-V141 HydrophobicContact CG2-CB 3.57Å; V128-V141 HydrophobicContact CG2-CG1 4.05Å; V128-V141 HydrophobicContact CG2-CG2 3.81Å; V128-K142 CarbonylContact C-O 3.6Å; V128-K142 WeakPolarHBondContact CB-O 3.35Å
129C98.6Very high97.6Very high0 Ų038.9 Ų38.90%021%0.214CC..EExtended strand (participates in β ladder)trans-98.2146.9-179.5-77.60000111.4L121 D131 V141 K142 C144L121-C129 CarbonylContact O-C 3.31Å; L121-C129 WeakPolarHBondContact O-CA 3.19Å; C129-D131 PolarHBondContact O-N 3.4Å; C129-V141 VanDerWaalsContact O-CA 3.28Å; C129-V141 WeakPolarHBondContact O-CA 3.3Å; C129-K142 PolarHBondContact N-O 2.99Å; C129-K142 PolarHBondContact O-N 2.83Å; C129-C144 HydrophobicContact CB-CB 4Å; C129-C144 WeakPolarHBondContact CB-SG 3.02Å; C129-C144 PolarHBondContact N-SG 3.05Å; C129-C144 VanDerWaalsContact N-SG 3.38Å; C129-C144 WeakPolarHBondContact SG-CB 3.13Å; C129-C144 CovalentContact SG-SG 2.04Å; C129-C144 PolarHBondContact SG-SG 3.44Å
130L98.8Very high97.7Very high0 Ų040 Ų400%022%0.219CC..EExtended strand (participates in β ladder)trans-64.4123.1164.7-167.771.2000109.2L35 V92 W106 L121 V139 Q151 W153L35-L130 HydrophobicContact CD1-CD2 3.86Å; L35-L130 HydrophobicContact CD2-CD2 4.38Å; V92-L130 HydrophobicContact CG2-CD1 3.57Å; W106-L130 HydrophobicContact CH2-CD1 3.94Å; W106-L130 HydrophobicContact CZ3-CB 4.01Å; W106-L130 HydrophobicContact CZ3-CD1 4.28Å; L121-L130 HydrophobicContact CB-CB 3.91Å; L121-L130 HydrophobicContact CB-CD2 4.35Å; L121-L130 HydrophobicContact CD1-CD2 3.65Å; L121-L130 PolarHBondContact O-N 3.02Å; L130-V139 HydrophobicContact CD1-CG1 3.43Å; L130-V139 VanDerWaalsContact CD1-CG1 3.43Å; L130-V139 HydrophobicContact CD2-CG1 4.33Å; L130-V139 HydrophobicContact CG-CG1 3.95Å; L130-Q151 WeakPolarHBondContact O-CA 3.3Å; L130-W153 HydrophobicContact CB-CZ2 4.38Å; L130-W153 HydrophobicContact CD2-CD2 4.27Å; L130-W153 HydrophobicContact CD2-CH2 4.21Å; L130-W153 HydrophobicContact CD2-CZ2 3.66Å; L130-W153 HydrophobicContact CG-CH2 4.48Å; L130-W153 HydrophobicContact CG-CZ2 3.66Å; L130-W153 PolarHBondContact O-NE1 3.27Å
131D98.8Very high97.7Very high9 Ų939.9 Ų39.95%0.04822%0.218CC..EExtended strand (participates in β ladder)trans-125.9161.4-177.4-158.3-9.6000109.6C129 F140 K142 T150 Q151C129-D131 PolarHBondContact O-N 3.4Å; D131-F140 HydrophobicContact CB-CD2 3.96Å; D131-F140 HydrophobicContact CB-CE2 3.59Å; D131-F140 HydrophobicContact CB-CZ 4.17Å; D131-F140 PolarHBondContact N-O 2.04Å; D131-F140 PolarHBondContact O-N 3Å; D131-F140 VanDerWaalsContact O-O 3.05Å; D131-K142 HydrophobicContact CB-CB 4.37Å; D131-T150 WeakPolarHBondContact OD1-CB 3.47Å; D131-T150 PolarHBondContact OD1-OG1 3.04Å; D131-Q151 HydrophobicContact CB-CG 3.66Å; D131-Q151 VanDerWaalsContact OD1-CG 3.32Å; D131-Q151 WeakPolarHBondContact OD1-CG 3.4Å; D131-Q151 PolarHBondContact OD2-NE2 3.16Å
132S98.7Very high97.7Very high4 Ų444 Ų443%0.02824%0.236CC..EExtended strand (participates in β ladder)trans-136.1153.1-177.258.60000112.5S27 S138 T150S27-S132 PolarHBondContact OG-OG 2.88Å; S132-S138 WeakPolarHBondContact CA-O 3.29Å; S132-T150 PolarHBondContact N-O 3.42Å; S132-T150 WeakPolarHBondContact O-CB 3.44Å; S132-T150 PolarHBondContact OG-O 2.94Å
133D98.6Very high97.7Very high40 Ų4047.6 Ų47.621%0.21426%0.262CS..EExtended strand (participates in β ladder)trans-121.395.9162.5-177.6-25.1000107K135 K136 R137 S138 F140D133-K135 PolarHBondContact O-N 2.79Å; D133-K135 WeakPolarHBondContact OD1-CB 3.47Å; D133-K135 PolarHBondContact OD1-N 3.28Å; D133-K135 VanDerWaalsContact OD1-N 3.17Å; D133-K136 HydrophobicContact CB-CB 4.17Å; D133-K136 CarbonylContact O-C 3.51Å; D133-K136 PolarHBondContact O-N 3Å; D133-K136 PolarHBondContact OD1-N 2.92Å; D133-K136 WeakPolarHBondContact OD2-CD 3.3Å; D133-K136 WeakPolarHBondContact OD2-CE 3.29Å; D133-K136 WeakPolarHBondContact OD2-CG 3.46Å; D133-K136 IonicContact OD2-NZ 3.95Å; D133-R137 WeakPolarHBondContact O-CA 3.37Å; D133-R137 PolarHBondContact O-N 2.85Å; D133-S138 PolarHBondContact N-O 3.01Å; D133-S138 PolarHBondContact O-N 3.18Å; D133-F140 HydrophobicContact CB-CE1 4.05Å
134P98.4Very high97.7Very high26 Ų2649.3 Ų49.317%0.16927%0.273CS..THydrogen-bonded Turntrans-56.9-36.3-179-29.236.7000113.3A29 D30 L33 K136 R137A29-P134 HydrophobicContact CB-CG 3.71Å; D30-P134 HydrophobicContact CB-CB 3.91Å; D30-P134 HydrophobicContact CB-CG 4.29Å; L33-P134 HydrophobicContact CD1-CB 3.98Å; P134-K136 PolarHBondContact O-N 2.81Å; P134-R137 PolarHBondContact O-N 3.2Å
135K98Very high97.9Very high202 Ų20252.4 Ų52.488%0.87829%0.287SS*.THydrogen-bonded Turntrans-65.9-40.8179.8-65.8-177.6178.8-179.20111.5D133D133-K135 PolarHBondContact O-N 2.79Å; D133-K135 WeakPolarHBondContact OD1-CB 3.47Å; D133-K135 PolarHBondContact OD1-N 3.28Å; D133-K135 VanDerWaalsContact OD1-N 3.17Å
136K98.3Very high98.1Very high153 Ų15354.7 Ų54.767%0.66528%0.281SS*.THydrogen-bonded Turntrans-87.9-5.3176.7-64.4-175.8-170164.90113.8D133 P134 S138D133-K136 HydrophobicContact CB-CB 4.17Å; D133-K136 CarbonylContact O-C 3.51Å; D133-K136 PolarHBondContact O-N 3Å; D133-K136 PolarHBondContact OD1-N 2.92Å; D133-K136 WeakPolarHBondContact OD2-CD 3.3Å; D133-K136 WeakPolarHBondContact OD2-CE 3.29Å; D133-K136 WeakPolarHBondContact OD2-CG 3.46Å; D133-K136 IonicContact OD2-NZ 3.95Å; P134-K136 PolarHBondContact O-N 2.81Å; K136-S138 PolarHBondContact O-N 3.3Å
137R98.2Very high98.2Very high127 Ų12757.5 Ų57.548%0.47930%0.296SS..THydrogen-bonded Turntrans53.733.2-174.3-63.9-173.7179.5-167.9-0.9113.5K47 L48 D133 P134K47-R137 WeakPolarHBondContact CB-O 3.39Å; L48-R137 HydrophobicContact CB-CB 4.2Å; L48-R137 PolarHBondContact N-O 3.33Å; L48-R137 WeakPolarHBondContact O-CB 3.32Å; D133-R137 WeakPolarHBondContact O-CA 3.37Å; D133-R137 PolarHBondContact O-N 2.85Å; P134-R137 PolarHBondContact O-N 3.2Å
138S98.5Very high98.2Very high37 Ų3756.6 Ų56.626%0.25928%0.284SS..EExtended strand (participates in β ladder)trans-109.3148.2-176.462.60000111.9S132 D133 K136S132-S138 WeakPolarHBondContact CA-O 3.29Å; D133-S138 PolarHBondContact N-O 3.01Å; D133-S138 PolarHBondContact O-N 3.18Å; K136-S138 PolarHBondContact O-N 3.3Å
139V98.7Very high98.2Very high4 Ų458.9 Ų58.92%0.02430%0.299CS..EExtended strand (participates in β ladder)trans-121.6136.4176.7-177.60000108.2L35 L48 V92 L130L35-V139 HydrophobicContact CD2-CB 4.27Å; L35-V139 HydrophobicContact CD2-CG1 3.83Å; L35-V139 HydrophobicContact CD2-CG2 3.48Å; L35-V139 VanDerWaalsContact CD2-CG2 3.48Å; L48-V139 HydrophobicContact CD2-CG2 3.97Å; L48-V139 HydrophobicContact CG-CG2 3.84Å; V92-V139 HydrophobicContact CG2-CG1 4.24Å; L130-V139 HydrophobicContact CD1-CG1 3.43Å; L130-V139 VanDerWaalsContact CD1-CG1 3.43Å; L130-V139 HydrophobicContact CD2-CG1 4.33Å; L130-V139 HydrophobicContact CG-CG1 3.95Å
140F98.7Very high98.2Very high23 Ų2360.5 Ų60.510%0.10131%0.309CS..EExtended strand (participates in β ladder)trans-156.5174.6-177.252.7-93.2000109.8K89 A90 D131 D133 K142K89-F140 HydrophobicContact CB-CD2 4.22Å; K89-F140 HydrophobicContact CB-CG 4.47Å; K89-F140 HydrophobicContact CG-CD2 3.99Å; K89-F140 HydrophobicContact CG-CE2 4.08Å; A90-F140 CarbonylContact O-C 3.54Å; A90-F140 WeakPolarHBondContact O-CA 3.42Å; A90-F140 WeakPolarHBondContact O-CB 3.45Å; D131-F140 HydrophobicContact CB-CD2 3.96Å; D131-F140 HydrophobicContact CB-CE2 3.59Å; D131-F140 HydrophobicContact CB-CZ 4.17Å; D131-F140 PolarHBondContact N-O 2.04Å; D131-F140 PolarHBondContact O-N 3Å; D131-F140 VanDerWaalsContact O-O 3.05Å; D133-F140 HydrophobicContact CB-CE1 4.05Å; F140-K142 HydrophobicContact CE2-CB 4.41Å
141V98.7Very high98.1Very high0 Ų060.7 Ų60.70%031%0.309CS..EExtended strand (participates in β ladder)trans-105.5148.9171.2-64.60000113V83 K89 A90 V92 W106 V128 C129V83-V141 HydrophobicContact CG1-CG1 4.31Å; V83-V141 HydrophobicContact CG1-CG2 3.68Å; V83-V141 HydrophobicContact CG2-CG1 3.88Å; K89-V141 VanDerWaalsContact CA-O 3.27Å; K89-V141 WeakPolarHBondContact CA-O 3.28Å; K89-V141 PolarHBondContact N-O 3.26Å; A90-V141 HydrophobicContact CB-CG2 3.85Å; A90-V141 PolarHBondContact O-N 2.79Å; V92-V141 HydrophobicContact CG2-CG1 4.25Å; W106-V141 HydrophobicContact CH2-CG1 3.93Å; W106-V141 HydrophobicContact CZ3-CG1 4.38Å; V128-V141 HydrophobicContact CB-CB 4.2Å; V128-V141 HydrophobicContact CG2-CB 3.57Å; V128-V141 HydrophobicContact CG2-CG1 4.05Å; V128-V141 HydrophobicContact CG2-CG2 3.81Å; C129-V141 VanDerWaalsContact O-CA 3.28Å; C129-V141 WeakPolarHBondContact O-CA 3.3Å
142K98.3Very high98.1Very high85 Ų8560.7 Ų60.737%0.3731%0.31SS..EExtended strand (participates in β ladder)trans-152.3162.7176.4-178.1171.7175.4-157.70110.7N88 V128 C129 D131 F140 C144N88-K142 WeakPolarHBondContact OD1-CG 3.31Å; V128-K142 CarbonylContact C-O 3.6Å; V128-K142 WeakPolarHBondContact CB-O 3.35Å; C129-K142 PolarHBondContact N-O 2.99Å; C129-K142 PolarHBondContact O-N 2.83Å; D131-K142 HydrophobicContact CB-CB 4.37Å; F140-K142 HydrophobicContact CE2-CB 4.41Å; K142-C144 PolarHBondContact O-N 2.88Å
143S98.3Very high98.1Very high85 Ų8560.5 Ų60.559%0.59431%0.309SS*.SBendtrans-46.1134.2165.8-54.20000111.2N145 Q151S143-N145 PolarHBondContact O-N 2.84Å; S143-Q151 PolarHBondContact O-NE2 3.27Å
144C98.3Very high98.1Very high37 Ų3760.4 Ų60.425%0.2531%0.31CS..  trans-64.1134-173.9-670000112.4G127 C129 K142 Y146G127-C144 PolarHBondContact O-SG 3.14Å; C129-C144 HydrophobicContact CB-CB 4Å; C129-C144 WeakPolarHBondContact CB-SG 3.02Å; C129-C144 PolarHBondContact N-SG 3.05Å; C129-C144 VanDerWaalsContact N-SG 3.38Å; C129-C144 WeakPolarHBondContact SG-CB 3.13Å; C129-C144 CovalentContact SG-SG 2.04Å; C129-C144 PolarHBondContact SG-SG 3.44Å; K142-C144 PolarHBondContact O-N 2.88Å; C144-Y146 HydrophobicContact CB-CD1 4.49Å; C144-Y146 HydrophobicContact CB-CE1 3.92Å; C144-Y146 HydrophobicContact CB-CE2 3.95Å
145N97.8Very high98.1Very high77 Ų7759.2 Ų59.241%0.41230%0.302SS..  trans-126.794.8164.6179.35.6000108S143 T147 S148S143-N145 PolarHBondContact O-N 2.84Å; N145-T147 PolarHBondContact O-N 2.97Å; N145-T147 PolarHBondContact OD1-N 3.35Å; N145-T147 PolarHBondContact OD1-OG1 3Å; N145-S148 VanDerWaalsContact O-CB 3.32Å; N145-S148 WeakPolarHBondContact O-CB 3.43Å; N145-S148 PolarHBondContact O-N 2.8Å
146Y96Very high98Very high121 Ų12152.7 Ų52.748%0.47528%0.275SS..THydrogen-bonded Turntrans-69.5-3.2-172.8-60-66.2000115H120 C144H120-Y146 HydrophobicContact CB-CD1 4.35Å; H120-Y146 HydrophobicContact CB-CE1 4.41Å; H120-Y146 AromaticContact CD2-CD1 3.78Å; H120-Y146 PolarHBondContact CE1-O 3.23Å; H120-Y146 AromaticContact CG-CD1 3.82Å; H120-Y146 WeakPolarHBondContact NE2-CA 3.02Å; H120-Y146 PolarHBondContact NE2-O 2.7Å; C144-Y146 HydrophobicContact CB-CD1 4.49Å; C144-Y146 HydrophobicContact CB-CE1 3.92Å; C144-Y146 HydrophobicContact CB-CE2 3.95Å
147T96Very high97.9Very high121 Ų12150.3 Ų50.374%0.74226%0.264SS*.THydrogen-bonded Turntrans-103-2.8172.165.60000112.4N145N145-T147 PolarHBondContact O-N 2.97Å; N145-T147 PolarHBondContact OD1-N 3.35Å; N145-T147 PolarHBondContact OD1-OG1 3Å
148S97.5Very high97.7Very high20 Ų2046 Ų4614%0.1425%0.251CS..  trans-81.6123.7-177.8-168.40000111.5N145 T150 Q151 S152N145-S148 VanDerWaalsContact O-CB 3.32Å; N145-S148 WeakPolarHBondContact O-CB 3.43Å; N145-S148 PolarHBondContact O-N 2.8Å; S148-T150 PolarHBondContact O-N 2.86Å; S148-T150 PolarHBondContact OG-N 3.49Å; S148-T150 PolarHBondContact OG-OG1 3.06Å; S148-Q151 PolarHBondContact O-N 3.41Å; S148-Q151 VanDerWaalsContact O-N 3.14Å; S148-S152 PolarHBondContact O-N 3.35Å; S148-S152 PolarHBondContact O-OG 3.48Å; S148-S152 VanDerWaalsContact O-OG 3.12Å
149P98Very high97.4Very high66 Ų6648.9 Ų48.943%0.42927%0.267SS..G310 helixtrans-64.4-22.2173.226.6-34000112.6V28 A29 Q151 S152V28-P149 HydrophobicContact CG1-CB 4.21Å; A29-P149 HydrophobicContact CB-CB 4.23Å; A29-P149 PolarHBondContact N-O 2.95Å; A29-P149 VanDerWaalsContact N-O 3.16Å; P149-Q151 VanDerWaalsContact C-N 3.28Å; P149-Q151 PolarHBondContact O-N 3.49Å; P149-S152 PolarHBondContact O-N 3.34Å
150T98.6Very high96.6Very high34 Ų3451.2 Ų51.221%0.20928%0.275CS..G310 helixtrans-74.8-18.2177.565.50000113.5A29 D131 S132 S148A29-T150 HydrophobicContact CB-CG2 3.8Å; D131-T150 WeakPolarHBondContact OD1-CB 3.47Å; D131-T150 PolarHBondContact OD1-OG1 3.04Å; S132-T150 PolarHBondContact N-O 3.42Å; S132-T150 WeakPolarHBondContact O-CB 3.44Å; S132-T150 PolarHBondContact OG-O 2.94Å; S148-T150 PolarHBondContact O-N 2.86Å; S148-T150 PolarHBondContact OG-N 3.49Å; S148-T150 PolarHBondContact OG-OG1 3.06Å
151Q98.5Very high95.3Very high3 Ų353.6 Ų53.61%0.01429%0.293CS..G310 helixtrans-105.22174.5-64.1-170.58.200112.6H120 L130 D131 S143 S148 P149 W153H120-Q151 PolarHBondContact CD2-O 3.21Å; L130-Q151 WeakPolarHBondContact O-CA 3.3Å; D131-Q151 HydrophobicContact CB-CG 3.66Å; D131-Q151 VanDerWaalsContact OD1-CG 3.32Å; D131-Q151 WeakPolarHBondContact OD1-CG 3.4Å; D131-Q151 PolarHBondContact OD2-NE2 3.16Å; S143-Q151 PolarHBondContact O-NE2 3.27Å; S148-Q151 PolarHBondContact O-N 3.41Å; S148-Q151 VanDerWaalsContact O-N 3.14Å; P149-Q151 VanDerWaalsContact C-N 3.28Å; P149-Q151 PolarHBondContact O-N 3.49Å; Q151-W153 VanDerWaalsContact O-CD1 3.26Å; Q151-W153 PolarHBondContact O-NE1 2.77Å
152S98.2Very high93.7Very high9 Ų960.7 Ų60.76%0.06333%0.331CS..  trans-97.9132.3175.6-66.10000109.5V28 H120 S148 P149V28-S152 WeakPolarHBondContact CB-O 3.46Å; V28-S152 WeakPolarHBondContact CG2-O 3.32Å; V28-S152 PolarHBondContact N-O 2.84Å; H120-S152 PolarHBondContact NE2-OG 3.12Å; S148-S152 PolarHBondContact O-N 3.35Å; S148-S152 PolarHBondContact O-OG 3.48Å; S148-S152 VanDerWaalsContact O-OG 3.12Å; P149-S152 PolarHBondContact O-N 3.34Å
153W98.7Very high91.8Very high0 Ų060.7 Ų60.70%034%0.342CS..EExtended strand (participates in β ladder)trans-127.5149.1-175.3-56.890.3000109.7I25 R26 L35 L48 P118 L119 L121 L130 Q151I25-W153 HydrophobicContact CG2-CB 4.03Å; I25-W153 HydrophobicContact CG2-CD2 4.28Å; I25-W153 HydrophobicContact CG2-CE3 3.84Å; I25-W153 HydrophobicContact CG2-CG 4.39Å; R26-W153 CarbonylContact O-C 3.54Å; R26-W153 VanDerWaalsContact O-CA 3.29Å; R26-W153 WeakPolarHBondContact O-CA 3.44Å; L35-W153 HydrophobicContact CD2-CE3 4.48Å; L35-W153 HydrophobicContact CD2-CH2 3.62Å; L35-W153 HydrophobicContact CD2-CZ3 3.58Å; L35-W153 HydrophobicContact CG-CE3 4.32Å; L35-W153 HydrophobicContact CG-CH2 4.32Å; L35-W153 HydrophobicContact CG-CZ3 3.81Å; L48-W153 HydrophobicContact CD2-CH2 4.25Å; L48-W153 HydrophobicContact CD2-CZ3 4.05Å; P118-W153 CarbonylContact C-O 3.58Å; P118-W153 VanDerWaalsContact CA-O 3.29Å; P118-W153 WeakPolarHBondContact CA-O 3.42Å; P118-W153 WeakPolarHBondContact CB-O 3.14Å; L119-W153 HydrophobicContact CD1-CB 4.17Å; L119-W153 PolarHBondContact N-O 3.34Å; L119-W153 PolarHBondContact O-N 3.26Å; L121-W153 HydrophobicContact CD1-CG 4.41Å; L130-W153 HydrophobicContact CB-CZ2 4.38Å; L130-W153 HydrophobicContact CD2-CD2 4.27Å; L130-W153 HydrophobicContact CD2-CH2 4.21Å; L130-W153 HydrophobicContact CD2-CZ2 3.66Å; L130-W153 HydrophobicContact CG-CH2 4.48Å; L130-W153 HydrophobicContact CG-CZ2 3.66Å; L130-W153 PolarHBondContact O-NE1 3.27Å; Q151-W153 VanDerWaalsContact O-CD1 3.26Å; Q151-W153 PolarHBondContact O-NE1 2.77Å
154T98.1Very high88.9Confident38 Ų3871.7 Ų71.723%0.23337%0.37CS..EExtended strand (participates in β ladder)trans-111.6139.4163.865.40000109.4I25 R26 V28 N117 P118I25-T154 CarbonylContact C-O 3.2Å; I25-T154 WeakPolarHBondContact CA-O 3.11Å; R26-T154 WeakPolarHBondContact CB-OG1 3.03Å; R26-T154 PolarHBondContact N-O 3.34Å; R26-T154 PolarHBondContact O-N 3.48Å; V28-T154 HydrophobicContact CG2-CG2 3.92Å; N117-T154 HydrophobicContact CB-CG2 3.93Å; N117-T154 VanDerWaalsContact OD1-CA 3.3Å; N117-T154 WeakPolarHBondContact OD1-CA 3.33Å; P118-T154 HydrophobicContact CB-CG2 4.08Å
155W97.7Very high88.5Confident1 Ų173.4 Ų73.40%0.00438%0.376CS..EExtended strand (participates in β ladder)trans-103.6131.3171.6-146-47.8000108.6A21 D22 I25 F64 I72 I108 N117 L119 L121 K157 L158A21-W155 HydrophobicContact CB-CD2 3.59Å; A21-W155 HydrophobicContact CB-CE3 3.83Å; A21-W155 HydrophobicContact CB-CG 3.93Å; A21-W155 HydrophobicContact CB-CH2 4.43Å; A21-W155 HydrophobicContact CB-CZ2 4.24Å; A21-W155 HydrophobicContact CB-CZ3 4.24Å; D22-W155 VanDerWaalsContact C-NE1 3.28Å; I25-W155 HydrophobicContact CD1-CD2 4.08Å; I25-W155 HydrophobicContact CD1-CE3 4.18Å; I25-W155 HydrophobicContact CD1-CH2 3.81Å; I25-W155 HydrophobicContact CD1-CZ2 3.69Å; I25-W155 HydrophobicContact CD1-CZ3 4.05Å; I25-W155 HydrophobicContact CG1-CD2 3.74Å; I25-W155 HydrophobicContact CG1-CE3 4.21Å; I25-W155 HydrophobicContact CG1-CG 4.06Å; I25-W155 HydrophobicContact CG1-CZ2 4.09Å; F64-W155 HydrophobicContact CB-CZ2 4.04Å; I72-W155 HydrophobicContact CD1-CH2 4.35Å; I72-W155 HydrophobicContact CD1-CZ3 4.38Å; I72-W155 HydrophobicContact CG1-CH2 4.02Å; I72-W155 HydrophobicContact CG1-CZ3 4.44Å; I72-W155 HydrophobicContact CG2-CH2 3.9Å; I72-W155 HydrophobicContact CG2-CZ2 4.4Å; I108-W155 HydrophobicContact CD1-CE3 4.28Å; I108-W155 HydrophobicContact CD1-CZ3 3.93Å; N117-W155 PolarHBondContact ND2-O 3.08Å; N117-W155 PolarHBondContact OD1-N 3.06Å; L119-W155 HydrophobicContact CD2-CB 4.21Å; L119-W155 HydrophobicContact CD2-CE3 4.38Å; L121-W155 HydrophobicContact CD2-CE3 4.48Å; L121-W155 HydrophobicContact CD2-CZ3 4.04Å; W155-K157 VanDerWaalsContact C-N 3.3Å; W155-K157 PolarHBondContact O-N 3.02Å; W155-L158 HydrophobicContact CB-CB 4.48Å
156E97Very high88Confident66 Ų6673.2 Ų73.231%0.30837%0.374SS..EExtended strand (participates in β ladder)trans-46.6-51.7-179178.8-168.6146.500112.6G23 E24 K53G23-E156 WeakPolarHBondContact CA-OE2 3.36Å; E24-E156 PolarHBondContact N-OE2 2.99Å; E24-E156 VanDerWaalsContact N-OE2 3.11Å; E24-E156 PolarHBondContact O-N 3.3Å; K53-E156 VanDerWaalsContact CE-CD 3.48Å; K53-E156 WeakPolarHBondContact CE-OE1 3.44Å; K53-E156 WeakPolarHBondContact CE-OE2 2.95Å; K53-E156 IonicContact NZ-OE1 3.75Å; K53-E156 PolarHBondContact NZ-OE1 3.44Å; K53-E156 IonicContact NZ-OE2 3.52Å; K53-E156 PolarHBondContact NZ-OE2 3.4Å
157K96.1Very high87.5Confident103 Ų10370.6 Ų70.645%0.44837%0.369SS..EExtended strand (participates in β ladder)trans-118.5130.6170.5-54.2-170.7-153.7135.30108.6A21 D22 W155A21-K157 CarbonylContact C-O 3.53Å; A21-K157 WeakPolarHBondContact CA-O 3.49Å; A21-K157 WeakPolarHBondContact CB-O 3.16Å; D22-K157 PolarHBondContact N-O 2.81Å; D22-K157 VanDerWaalsContact N-O 3.15Å; D22-K157 WeakPolarHBondContact O-CB 3.4Å; D22-K157 PolarHBondContact O-N 3.07Å; D22-K157 WeakPolarHBondContact OD1-CD 3.41Å; D22-K157 IonicContact OD1-NZ 2.8Å; D22-K157 IonicContact OD2-NZ 3.71Å; D22-K157 PolarHBondContact OD2-NZ 3.38Å; W155-K157 VanDerWaalsContact C-N 3.3Å; W155-K157 PolarHBondContact O-N 3.02Å
158L94.9Very high87Confident37 Ų3767.6 Ų67.619%0.19435%0.347CS..EExtended strand (participates in β ladder)trans-142.6121.9178-179.965.2000108.6A21 L119 W155 W160A21-L158 HydrophobicContact CB-CD1 3.91Å; L119-L158 HydrophobicContact CD2-CD1 4.11Å; L119-L158 HydrophobicContact CD2-CD2 3.78Å; W155-L158 HydrophobicContact CB-CB 4.48Å; L158-W160 HydrophobicContact CD1-CZ2 4.47Å; L158-W160 HydrophobicContact CD2-CZ2 4.04Å; L158-W160 VanDerWaalsContact CD2-NE1 3.32Å
159T91Very high86.4Confident97 Ų9770.6 Ų70.660%0.59536%0.36SS*.  trans-128.5108.9174.2-56.90000108.2N20N20-T159 VanDerWaalsContact CB-O 3.29Å; N20-T159 WeakPolarHBondContact CB-O 3.46Å; N20-T159 PolarHBondContact ND2-O 3.18Å; N20-T159 PolarHBondContact O-N 3.27Å
160W82.7Confident85.6Confident52 Ų5270.9 Ų70.920%0.19736%0.355CS..PPolyproline II helixtrans-71.6131.4174.8-64.189.8000109.2I108 P110 R115 L158 N162I108-W160 HydrophobicContact CB-CH2 4.1Å; I108-W160 HydrophobicContact CB-CZ3 4.34Å; I108-W160 HydrophobicContact CG2-CH2 3.38Å; I108-W160 HydrophobicContact CG2-CZ2 3.96Å; I108-W160 HydrophobicContact CG2-CZ3 4.05Å; P110-W160 HydrophobicContact CB-CH2 4.13Å; P110-W160 HydrophobicContact CB-CZ2 3.96Å; P110-W160 HydrophobicContact CG-CH2 4.24Å; R115-W160 HydrophobicContact CB-CB 4.22Å; R115-W160 HydrophobicContact CB-CD2 4.2Å; R115-W160 HydrophobicContact CB-CG 3.73Å; R115-W160 HydrophobicContact CG-CB 4.48Å; R115-W160 HydrophobicContact CG-CD2 4.27Å; R115-W160 HydrophobicContact CG-CG 4.14Å; R115-W160 PolarHBondContact O-NE1 2.98Å; L158-W160 HydrophobicContact CD1-CZ2 4.47Å; L158-W160 HydrophobicContact CD2-CZ2 4.04Å; L158-W160 VanDerWaalsContact CD2-NE1 3.32Å; W160-N162 PolarHBondContact O-N 3.11Å
161P71.4Confident84.7Confident73 Ų7373.5 Ų73.547%0.47437%0.366SS..PPolyproline II helixtrans-59.3137.2172.422.7-26.2000108.4N20 S163N20-P161 WeakPolarHBondContact ND2-CD 3.49Å; P161-S163 PolarHBondContact O-N 2.81Å
162N64.9Low83.6Confident149 Ų14978.9 Ų78.980%0.79739%0.393SS*.PPolyproline II helixtrans-54.4126.4167.1-70.3-29.4000106.7W160 W164W160-N162 PolarHBondContact O-N 3.11Å; N162-W164 PolarHBondContact O-N 2.7Å
163S58.5Low82.4Confident86 Ų8684.8 Ų84.860%0.60142%0.42SS*.PPolyproline II helixtrans-58.7125.1175.731.60000108.3R115 P161R115-S163 PolarHBondContact NH1-OG 3.15Å; P161-S163 PolarHBondContact O-N 2.81Å
164W38.1Very low80.9Confident315 Ų31592.5 Ų92.5100%1.19346%0.459SS*.  trans-65.90167-53.589.4000110.4N162N162-W164 PolarHBondContact O-N 2.7Å

Retrieved 164 of 164 residues in 300.5 ms (Link to these results)

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