A0A077ZLX4_TRITR Loading...

Pellino domain containing protein

AlphaFold DB , UniProt , Accession A0A077ZLX4, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 197 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
1M43.1Very low65.2Low244 Ų244141.2 Ų141.2100%1.20276%0.763SS**  0108.60-77.9174.6172.700106.1N3M1-N3 PolarHBondContact O-N 2.68Å
2E46.9Very low67.3Low191 Ų191134.6 Ų134.689%0.89373%0.726SS**  trans-67.7114.6-172.3-161.7168.6-17000109A4E2-A4 VanDerWaalsContact C-N 3.31Å; E2-A4 PolarHBondContact O-N 2.9Å
3N52.4Low69.1Low161 Ų161127.3 Ų127.386%0.86169%0.691SS**  trans-66.895.1169.3-103.5-10.7000106.7M1 E5M1-N3 PolarHBondContact O-N 2.68Å; N3-E5 PolarHBondContact O-N 3.07Å
4A57.4Low70.8Confident89 Ų89134.4 Ų134.474%0.73670%0.703SS**  trans-62.1102.2165.600000107.4E2 K6E2-A4 VanDerWaalsContact C-N 3.31Å; E2-A4 PolarHBondContact O-N 2.9Å; A4-K6 PolarHBondContact O-N 3.31Å
5E60.6Low72.4Confident193 Ų193132.1 Ų132.190%0.90268%0.683SS**  trans-53.8108.4168.2-90.7-174.6146.800107.9N3 S7N3-E5 PolarHBondContact O-N 3.07Å; E5-S7 PolarHBondContact O-N 3.08Å
6K64Low73.8Confident193 Ų193124.6 Ų124.684%0.83965%0.646SS**PPolyproline II helixtrans-59.1124.9170.5-76.5179.6178.8174.60107.3A4A4-K6 PolarHBondContact O-N 3.31Å
7S66.5Low75.3Confident95 Ų95119.2 Ų119.266%0.66462%0.621SS**PPolyproline II helixtrans-54.7139.5174.3510000110.1E5 Q9E5-S7 PolarHBondContact O-N 3.08Å; S7-Q9 PolarHBondContact O-N 3.02Å; S7-Q9 VanDerWaalsContact O-N 3.13Å
8P76.2Confident76.5Confident130 Ų130115.1 Ų115.184%0.84460%0.596SS**PPolyproline II helixtrans-58.6122.3-179.322.8-32.3000109.6
9Q78Confident77.7Confident140 Ų140113.2 Ų113.265%0.65459%0.586SS**PPolyproline II helixtrans-83.1122.1178.1-66.4-174-9.500109.4S7S7-Q9 PolarHBondContact O-N 3.02Å; S7-Q9 VanDerWaalsContact O-N 3.13Å
10S84.6Confident78.7Confident92 Ų92112 Ų11264%0.64358%0.58SS**PPolyproline II helixtrans-98133.4172.8-178.60000110.6I12S10-I12 PolarHBondContact OG-N 3.08Å
11T87.3Confident79.6Confident25 Ų25110.6 Ų110.615%0.15358%0.576CS.*  trans-90.6-14.2172.542.50000113.8S13 N64 C140 V194T11-S13 PolarHBondContact O-N 3.2Å; T11-N64 PolarHBondContact O-ND2 3.06Å; T11-C140 CarbonylContact C-O 3.56Å; T11-C140 VanDerWaalsContact C-O 3.3Å; T11-C140 WeakPolarHBondContact CB-O 3.46Å; T11-C140 PolarHBondContact OG1-O 3.09Å; T11-V194 HydrophobicContact CG2-CB 4.05Å; T11-V194 HydrophobicContact CG2-CG1 4.18Å; T11-V194 HydrophobicContact CG2-CG2 2.95Å
12I90.2Very high82.2Confident62 Ų62102.1 Ų102.132%0.31853%0.534SS..SBendtrans-73125.5-176.1-54.7175000107.4S10 R14 A16 L139 C140 A142S10-I12 PolarHBondContact OG-N 3.08Å; I12-R14 PolarHBondContact O-N 3.11Å; I12-A16 HydrophobicContact CG2-CB 4.45Å; I12-L139 HydrophobicContact CG2-CB 4.28Å; I12-C140 WeakPolarHBondContact CG1-O 3.1Å; I12-C140 PolarHBondContact N-O 2.88Å; I12-A142 HydrophobicContact CD1-CB 3.69Å
13S91.2Very high84.5Confident40 Ų40103.6 Ų103.628%0.2853%0.531SS..  trans-62.2136.8175.2-69.80000110.4T11 Y15 A16T11-S13 PolarHBondContact O-N 3.2Å; S13-Y15 PolarHBondContact O-N 3.03Å; S13-Y15 VanDerWaalsContact O-N 3.14Å; S13-A16 PolarHBondContact O-N 2.78Å
14R92.6Very high86.6Confident227 Ų227102.6 Ų102.686%0.85752%0.521SS*.THydrogen-bonded Turntrans-53-36.9178.1-68.5-170.3-66.5166-0.2112.9I12I12-R14 PolarHBondContact O-N 3.11Å
15Y95.2Very high88.3Confident100 Ų100102.3 Ų102.339%0.39251%0.512SS..THydrogen-bonded Turntrans-123.779.7174-53.6-80000108.1S13 A34 G35 F36 D37S13-Y15 PolarHBondContact O-N 3.03Å; S13-Y15 VanDerWaalsContact O-N 3.14Å; Y15-A34 CarbonylContact O-C 3.42Å; Y15-A34 WeakPolarHBondContact O-CA 3.33Å; Y15-G35 WeakPolarHBondContact CB-O 3.34Å; Y15-G35 PolarHBondContact O-N 2.99Å; Y15-F36 WeakPolarHBondContact CD1-O 3.48Å; Y15-D37 HydrophobicContact CD2-CB 4.06Å; Y15-D37 HydrophobicContact CE2-CB 3.64Å
16A95.3Very high89.9Confident12 Ų1297.8 Ų97.810%0.09950%0.499CS..  trans-74.5-50.1-165.500000114.4I12 S13 A34 I66 L139I12-A16 HydrophobicContact CG2-CB 4.45Å; S13-A16 PolarHBondContact O-N 2.78Å; A16-A34 VanDerWaalsContact O-CA 3.24Å; A16-A34 WeakPolarHBondContact O-CA 3.48Å; A16-A34 PolarHBondContact O-N 2.95Å; A16-I66 HydrophobicContact CB-CD1 4.09Å; A16-I66 VanDerWaalsContact O-CD1 3.28Å; A16-I66 WeakPolarHBondContact O-CD1 3.5Å; A16-I66 VanDerWaalsContact O-CG1 3.3Å; A16-I66 WeakPolarHBondContact O-CG1 3.38Å; A16-L139 HydrophobicContact CB-CD1 4.44Å; A16-L139 HydrophobicContact CB-CD2 4.14Å
17C97.9Very high91.3Very high32 Ų3294.7 Ų94.722%0.21648%0.483CS..EExtended strand (participates in β ladder)trans-150.8166.7-176.165.20000111.5V31 Y32 A34 I66 L139C17-V31 HydrophobicContact CB-CG2 4.35Å; C17-Y32 CarbonylContact C-O 3.6Å; C17-Y32 WeakPolarHBondContact CA-O 3.39Å; C17-Y32 VanDerWaalsContact CB-O 3.26Å; C17-Y32 WeakPolarHBondContact CB-O 3.45Å; C17-A34 CarbonylContact C-O 3.47Å; C17-A34 WeakPolarHBondContact CA-O 3.49Å; C17-I66 HydrophobicContact CB-CD1 4.49Å; C17-I66 HydrophobicContact CB-CG1 4.3Å; C17-I66 HydrophobicContact CB-CG2 4.21Å; C17-L139 HydrophobicContact CB-CD2 4.38Å
18R98.3Very high92.7Very high46 Ų4693.1 Ų93.117%0.17447%0.467CS..EExtended strand (participates in β ladder)trans-117.1138.1169.3-67.7159-70155.44.9109L20 V31 Y32 A33 A34 I42 V104R18-L20 HydrophobicContact CB-CD1 3.69Å; R18-V31 CarbonylContact O-C 3.53Å; R18-V31 WeakPolarHBondContact O-CA 3.42Å; R18-Y32 PolarHBondContact N-O 2.61Å; R18-Y32 PolarHBondContact O-N 2.94Å; R18-A33 PolarHBondContact NH2-O 3.45Å; R18-A34 WeakPolarHBondContact CG-O 3.49Å; R18-A34 PolarHBondContact N-O 2.97Å; R18-A34 PolarHBondContact NE-O 2.66Å; R18-I42 VanDerWaalsContact CZ-CD1 3.49Å; R18-V104 PolarHBondContact NH2-O 3.46Å
19I98.1Very high93.7Very high79 Ų7987 Ų8741%0.40543%0.427SS..EExtended strand (participates in β ladder)trans-111.2113.9167-59.9177000106.6V21 A29 R30 L131 I137I19-V21 HydrophobicContact CG2-CG2 4.03Å; I19-A29 HydrophobicContact CG2-CB 4.31Å; I19-R30 CarbonylContact C-O 3.53Å; I19-R30 VanDerWaalsContact CA-O 3.31Å; I19-R30 WeakPolarHBondContact CA-O 3.32Å; I19-L131 HydrophobicContact CD1-CD1 4.35Å; I19-L131 HydrophobicContact CG1-CD1 4.39Å; I19-L131 HydrophobicContact CG2-CD1 4.06Å; I19-I137 HydrophobicContact CD1-CD1 4.34Å
20L97.9Very high94.6Very high88 Ų8883.3 Ų83.346%0.46141%0.407SS..EExtended strand (participates in β ladder)trans-102.2120.7177-77.786.3000108.4R18 A29 R30 Y32R18-L20 HydrophobicContact CB-CD1 3.69Å; L20-A29 CarbonylContact O-C 3.6Å; L20-A29 WeakPolarHBondContact O-CA 3.42Å; L20-R30 PolarHBondContact N-O 2.96Å; L20-R30 PolarHBondContact O-N 2.91Å; L20-Y32 HydrophobicContact CB-CE2 4.13Å; L20-Y32 HydrophobicContact CD1-CD2 3.4Å; L20-Y32 VanDerWaalsContact CD1-CD2 3.4Å; L20-Y32 HydrophobicContact CD1-CE2 3.63Å; L20-Y32 HydrophobicContact CD1-CG 4.3Å; L20-Y32 HydrophobicContact CD2-CE2 4.46Å; L20-Y32 HydrophobicContact CG-CD2 4.48Å; L20-Y32 HydrophobicContact CG-CE2 4.27Å
21V97.5Very high95.3Very high84 Ų8478.9 Ų78.951%0.50938%0.377SS..EExtended strand (participates in β ladder)trans-111.6127.7179.5-170.50000108.6I19 Y27 L28 A29I19-V21 HydrophobicContact CG2-CG2 4.03Å; V21-Y27 WeakPolarHBondContact CG1-O 3.41Å; V21-L28 WeakPolarHBondContact CA-O 3.36Å; V21-A29 HydrophobicContact CG2-CB 3.97Å
22E97.1Very high95.8Very high66 Ų6680 Ų8031%0.30838%0.378SS..  trans-58.7139171.9-71.1169.7-170.900110E24 Y27 L28 R30E22-E24 VanDerWaalsContact C-N 3.34Å; E22-Y27 WeakPolarHBondContact O-CD1 3.29Å; E22-L28 HydrophobicContact CG-CB 4.33Å; E22-L28 PolarHBondContact N-O 2.89Å; E22-L28 WeakPolarHBondContact OE2-CB 3.45Å; E22-R30 IonicContact OE1-CZ 3.38Å; E22-R30 IonicContact OE1-NH1 2.61Å; E22-R30 PolarHBondContact OE1-NH1 3.03Å; E22-R30 IonicContact OE1-NH2 3.73Å; E22-R30 PolarHBondContact OE1-NH2 3.16Å
23R96.8Very high96.2Very high222 Ų22277 Ų7784%0.83836%0.363SS*.SBendtrans-85-12.5-178.5-65.5-178.365.597.81.9113.4Y27R23-Y27 VanDerWaalsContact O-CE1 3.31Å; R23-Y27 WeakPolarHBondContact O-CE1 3.26Å
24E95.3Very high96.5Very high139 Ų13975.4 Ų75.465%0.6535%0.352SS*.SBendtrans-110.3150.1177.7-63.1-55.6141.700109.6E22 Y27E22-E24 VanDerWaalsContact C-N 3.34Å; E24-Y27 WeakPolarHBondContact O-CA 3.31Å; E24-Y27 PolarHBondContact O-N 3.32Å
25P93Very high96.7Very high84 Ų8465.1 Ų65.155%0.54532%0.317SS..THydrogen-bonded Turntrans-50.7137.6171.7-23.431.1000111.2Y27P25-Y27 HydrophobicContact CB-CD2 4.49Å; P25-Y27 HydrophobicContact CB-CE2 4.07Å; P25-Y27 HydrophobicContact CG-CE1 4.32Å; P25-Y27 HydrophobicContact CG-CE2 3.79Å; P25-Y27 WeakPolarHBondContact CG-OH 3.48Å
26P94Very high96.8Very high97 Ų9765.7 Ų65.763%0.6332%0.321SS*.THydrogen-bonded Turncis-92.120.713.435.1-31.9000114.9L28P26-L28 HydrophobicContact CG-CD2 4.19Å; P26-L28 HydrophobicContact CG-CG 4.03Å; P26-L28 PolarHBondContact O-N 3.44Å
27Y93.9Very high96.8Very high129 Ų12967.3 Ų67.351%0.50633%0.328SS..  trans58.742.3176-48.1-73.1000113.8V21 E22 R23 E24 P25 A29V21-Y27 WeakPolarHBondContact CG1-O 3.41Å; E22-Y27 WeakPolarHBondContact O-CD1 3.29Å; R23-Y27 VanDerWaalsContact O-CE1 3.31Å; R23-Y27 WeakPolarHBondContact O-CE1 3.26Å; E24-Y27 WeakPolarHBondContact O-CA 3.31Å; E24-Y27 PolarHBondContact O-N 3.32Å; P25-Y27 HydrophobicContact CB-CD2 4.49Å; P25-Y27 HydrophobicContact CB-CE2 4.07Å; P25-Y27 HydrophobicContact CG-CE1 4.32Å; P25-Y27 HydrophobicContact CG-CE2 3.79Å; P25-Y27 WeakPolarHBondContact CG-OH 3.48Å; Y27-A29 PolarHBondContact O-N 3.23Å
28L95.3Very high96.7Very high62 Ų6270.8 Ų70.833%0.32535%0.353SS..  trans-58.6129.1-178.3-61.7174.4000110.9V21 E22 P26 V130V21-L28 WeakPolarHBondContact CA-O 3.36Å; E22-L28 HydrophobicContact CG-CB 4.33Å; E22-L28 PolarHBondContact N-O 2.89Å; E22-L28 WeakPolarHBondContact OE2-CB 3.45Å; P26-L28 HydrophobicContact CG-CD2 4.19Å; P26-L28 HydrophobicContact CG-CG 4.03Å; P26-L28 PolarHBondContact O-N 3.44Å; L28-V130 HydrophobicContact CD2-CG1 4.2Å
29A97.6Very high96.6Very high1 Ų172.7 Ų72.71%0.00837%0.372CS..EExtended strand (participates in β ladder)trans-97.9132.8173.100000110.1I19 L20 V21 Y27 V130 L131 Y146I19-A29 HydrophobicContact CG2-CB 4.31Å; L20-A29 CarbonylContact O-C 3.6Å; L20-A29 WeakPolarHBondContact O-CA 3.42Å; V21-A29 HydrophobicContact CG2-CB 3.97Å; Y27-A29 PolarHBondContact O-N 3.23Å; A29-V130 CarbonylContact O-C 3.47Å; A29-V130 WeakPolarHBondContact O-CA 3.26Å; A29-L131 HydrophobicContact CB-CB 4.28Å; A29-L131 HydrophobicContact CB-CD1 4.25Å; A29-L131 PolarHBondContact O-N 3.41Å; A29-Y146 HydrophobicContact CB-CE2 3.89Å; A29-Y146 WeakPolarHBondContact CB-OH 3.41Å
30R98.3Very high96.5Very high62 Ų6277.1 Ų77.123%0.23439%0.389CS..EExtended strand (participates in β ladder)trans-122.8144.1175.2-71.1179.2-170.477.2-2.9110.8I19 L20 E22 Y32 N129 V130I19-R30 CarbonylContact C-O 3.53Å; I19-R30 VanDerWaalsContact CA-O 3.31Å; I19-R30 WeakPolarHBondContact CA-O 3.32Å; L20-R30 PolarHBondContact N-O 2.96Å; L20-R30 PolarHBondContact O-N 2.91Å; E22-R30 IonicContact OE1-CZ 3.38Å; E22-R30 IonicContact OE1-NH1 2.61Å; E22-R30 PolarHBondContact OE1-NH1 3.03Å; E22-R30 IonicContact OE1-NH2 3.73Å; E22-R30 PolarHBondContact OE1-NH2 3.16Å; R30-Y32 HydrophobicContact CB-CD2 4.43Å; R30-Y32 HydrophobicContact CB-CE2 3.6Å; R30-N129 VanDerWaalsContact CA-O 3.29Å; R30-N129 WeakPolarHBondContact CA-O 3.22Å; R30-V130 HydrophobicContact CG-CB 4.47Å; R30-V130 HydrophobicContact CG-CG2 3.85Å
31V98.4Very high96.4Very high0 Ų077.6 Ų77.60%039%0.392CS..EExtended strand (participates in β ladder)trans-102.7143.1174.363.10000111.3C17 R18 I68 V102 N129 L131C17-V31 HydrophobicContact CB-CG2 4.35Å; R18-V31 CarbonylContact O-C 3.53Å; R18-V31 WeakPolarHBondContact O-CA 3.42Å; V31-I68 HydrophobicContact CG1-CD1 4.19Å; V31-I68 HydrophobicContact CG1-CG2 3.82Å; V31-V102 HydrophobicContact CG1-CG1 4.27Å; V31-V102 HydrophobicContact CG1-CG2 3.96Å; V31-V102 WeakPolarHBondContact O-CG1 3.5Å; V31-N129 HydrophobicContact CG1-CB 4.3Å; V31-N129 PolarHBondContact N-O 3.48Å; V31-N129 WeakPolarHBondContact O-CB 3.33Å; V31-N129 PolarHBondContact O-ND2 3.26Å; V31-L131 HydrophobicContact CB-CD1 4.36Å; V31-L131 HydrophobicContact CB-CD2 3.97Å; V31-L131 HydrophobicContact CB-CG 4.25Å; V31-L131 HydrophobicContact CG1-CD2 3.8Å; V31-L131 HydrophobicContact CG1-CG 4.4Å
32Y98.6Very high96.3Very high47 Ų4775.9 Ų75.918%0.18438%0.379CS..EExtended strand (participates in β ladder)trans-135.3144.8174.3-60.4-102.5000109.1C17 R18 L20 R30 D105C17-Y32 CarbonylContact C-O 3.6Å; C17-Y32 WeakPolarHBondContact CA-O 3.39Å; C17-Y32 VanDerWaalsContact CB-O 3.26Å; C17-Y32 WeakPolarHBondContact CB-O 3.45Å; R18-Y32 PolarHBondContact N-O 2.61Å; R18-Y32 PolarHBondContact O-N 2.94Å; L20-Y32 HydrophobicContact CB-CE2 4.13Å; L20-Y32 HydrophobicContact CD1-CD2 3.4Å; L20-Y32 VanDerWaalsContact CD1-CD2 3.4Å; L20-Y32 HydrophobicContact CD1-CE2 3.63Å; L20-Y32 HydrophobicContact CD1-CG 4.3Å; L20-Y32 HydrophobicContact CD2-CE2 4.46Å; L20-Y32 HydrophobicContact CG-CD2 4.48Å; L20-Y32 HydrophobicContact CG-CE2 4.27Å; R30-Y32 HydrophobicContact CB-CD2 4.43Å; R30-Y32 HydrophobicContact CB-CE2 3.6Å; Y32-D105 WeakPolarHBondContact CE1-O 3.2Å
33A98Very high96Very high0 Ų080.9 Ų80.90%040%0.4CS..EExtended strand (participates in β ladder)trans-73.6155173.700000111.7R18 T62 I66 V102 S103 V104R18-A33 PolarHBondContact NH2-O 3.45Å; A33-T62 HydrophobicContact CB-CG2 3.98Å; A33-I66 HydrophobicContact CB-CB 4.14Å; A33-I66 HydrophobicContact CB-CG1 3.83Å; A33-V102 VanDerWaalsContact CB-O 3.22Å; A33-V102 WeakPolarHBondContact CB-O 3.36Å; A33-S103 WeakPolarHBondContact CB-O 3.34Å; A33-S103 PolarHBondContact N-O 3.47Å; A33-V104 HydrophobicContact CB-CG2 4.44Å
34A97.2Very high95.7Very high6 Ų672.3 Ų72.35%0.0537%0.371CS..SBendtrans62.9159.3-171.900000114.3Y15 A16 C17 R18 I42 T62 V104Y15-A34 CarbonylContact O-C 3.42Å; Y15-A34 WeakPolarHBondContact O-CA 3.33Å; A16-A34 VanDerWaalsContact O-CA 3.24Å; A16-A34 WeakPolarHBondContact O-CA 3.48Å; A16-A34 PolarHBondContact O-N 2.95Å; C17-A34 CarbonylContact C-O 3.47Å; C17-A34 WeakPolarHBondContact CA-O 3.49Å; R18-A34 WeakPolarHBondContact CG-O 3.49Å; R18-A34 PolarHBondContact N-O 2.97Å; R18-A34 PolarHBondContact NE-O 2.66Å; A34-I42 HydrophobicContact CB-CD1 4.37Å; A34-I42 HydrophobicContact CB-CG1 4.39Å; A34-I42 HydrophobicContact CB-CG2 3.59Å; A34-T62 HydrophobicContact CB-CG2 3.74Å; A34-V104 HydrophobicContact CB-CG2 4.18Å
35G96.8Very high95.1Very high11 Ų1166.6 Ų66.611%0.11335%0.35CS..  trans-127.3159.2167.900000111.2Y15Y15-G35 WeakPolarHBondContact CB-O 3.34Å; Y15-G35 PolarHBondContact O-N 2.99Å
36F97Very high94.6Very high113 Ų11371.4 Ų71.450%0.49637%0.365SS..  trans-70.8133.5174.6-61.4-76.6000110.1Y15 K40 N41 I42Y15-F36 WeakPolarHBondContact CD1-O 3.48Å; F36-K40 WeakPolarHBondContact CD1-O 3.36Å; F36-N41 WeakPolarHBondContact CA-O 3.26Å; F36-I42 HydrophobicContact CD1-CD1 4.17Å; F36-I42 HydrophobicContact CD1-CG1 3.8Å; F36-I42 HydrophobicContact CE1-CD1 3.87Å; F36-I42 HydrophobicContact CE1-CG1 3.95Å; F36-I42 HydrophobicContact CG-CG1 4.38Å; F36-I42 HydrophobicContact CZ-CD1 4.15Å
37D95.6Very high94.1Very high45 Ų4575.1 Ų75.124%0.24137%0.371CS..  trans-74.7-176.6172.368.710.3000112.5Y15 C39 K40 N41Y15-D37 HydrophobicContact CD2-CB 4.06Å; Y15-D37 HydrophobicContact CE2-CB 3.64Å; D37-C39 PolarHBondContact O-N 3.44Å; D37-C39 VanDerWaalsContact O-N 3.12Å; D37-C39 VanDerWaalsContact OD1-C 3.25Å; D37-C39 VanDerWaalsContact OD1-CA 3.24Å; D37-C39 WeakPolarHBondContact OD1-CA 3.5Å; D37-C39 VanDerWaalsContact OD1-CB 3.29Å; D37-C39 WeakPolarHBondContact OD1-CB 3.31Å; D37-C39 PolarHBondContact OD1-N 3.11Å; D37-K40 PolarHBondContact O-N 3.01Å; D37-K40 PolarHBondContact OD1-N 2.72Å; D37-K40 VanDerWaalsContact OD1-N 3.09Å; D37-N41 PolarHBondContact N-O 3.03Å; D37-N41 PolarHBondContact OD1-N 3.27Å
38S95.6Very high93.8Very high106 Ų10669.4 Ų69.474%0.74135%0.35SS*.THydrogen-bonded Turntrans-58.8-21.6175.352.90000113.9K40S38-K40 VanDerWaalsContact C-N 3.33Å
39C96.4Very high93.8Very high85 Ų8567.6 Ų67.657%0.57434%0.342SS*.THydrogen-bonded Turntrans-92.98.1177.7-60.80000112.4D37 N41D37-C39 PolarHBondContact O-N 3.44Å; D37-C39 VanDerWaalsContact O-N 3.12Å; D37-C39 VanDerWaalsContact OD1-C 3.25Å; D37-C39 VanDerWaalsContact OD1-CA 3.24Å; D37-C39 WeakPolarHBondContact OD1-CA 3.5Å; D37-C39 VanDerWaalsContact OD1-CB 3.29Å; D37-C39 WeakPolarHBondContact OD1-CB 3.31Å; D37-C39 PolarHBondContact OD1-N 3.11Å; C39-N41 VanDerWaalsContact C-N 3.26Å; C39-N41 PolarHBondContact O-N 2.94Å; C39-N41 PolarHBondContact O-ND2 3Å
40K96.2Very high93.6Very high173 Ų17373.5 Ų73.575%0.75237%0.367SS*.SBendtrans62.329.6-177.5-52.7178.9-177.5178.40113.4F36 D37 S38F36-K40 WeakPolarHBondContact CD1-O 3.36Å; D37-K40 PolarHBondContact O-N 3.01Å; D37-K40 PolarHBondContact OD1-N 2.72Å; D37-K40 VanDerWaalsContact OD1-N 3.09Å; S38-K40 VanDerWaalsContact C-N 3.33Å
41N95Very high93.5Very high97 Ų9772.4 Ų72.452%0.51936%0.363SS..  trans-116.4152.9-179.4-66-49.2000112F36 D37 C39F36-N41 WeakPolarHBondContact CA-O 3.26Å; D37-N41 PolarHBondContact N-O 3.03Å; D37-N41 PolarHBondContact OD1-N 3.27Å; C39-N41 VanDerWaalsContact C-N 3.26Å; C39-N41 PolarHBondContact O-N 2.94Å; C39-N41 PolarHBondContact O-ND2 3Å
42I95.3Very high93.3Very high48 Ų4880.2 Ų80.225%0.24639%0.393CS..  trans-104.5114.8165.8-68.3172.3000107.4R18 A34 F36 L44 V104R18-I42 VanDerWaalsContact CZ-CD1 3.49Å; A34-I42 HydrophobicContact CB-CD1 4.37Å; A34-I42 HydrophobicContact CB-CG1 4.39Å; A34-I42 HydrophobicContact CB-CG2 3.59Å; F36-I42 HydrophobicContact CD1-CD1 4.17Å; F36-I42 HydrophobicContact CD1-CG1 3.8Å; F36-I42 HydrophobicContact CE1-CD1 3.87Å; F36-I42 HydrophobicContact CE1-CG1 3.95Å; F36-I42 HydrophobicContact CG-CG1 4.38Å; F36-I42 HydrophobicContact CZ-CD1 4.15Å; I42-L44 HydrophobicContact CG2-CD2 4.35Å; I42-L44 HydrophobicContact CG2-CG 4.35Å; I42-V104 HydrophobicContact CD1-CG1 4.05Å; I42-V104 HydrophobicContact CG2-CG1 4.22Å
43F91.6Very high93.1Very high171 Ų17179.7 Ų79.775%0.7539%0.391SS*.  trans-96.9114.5176.4-178-97.9000110.7
44L90.6Very high92.7Very high42 Ų4288.9 Ų88.922%0.2243%0.434CS..  trans-100.5111.7168.2-63.6-177.2000108.7I42 A48 V104I42-L44 HydrophobicContact CG2-CD2 4.35Å; I42-L44 HydrophobicContact CG2-CG 4.35Å; L44-A48 HydrophobicContact CB-CB 3.85Å; L44-A48 HydrophobicContact CD2-CB 4.42Å; L44-V104 HydrophobicContact CD1-CG2 4.15Å; L44-V104 HydrophobicContact CD2-CG2 4Å
45G82.1Confident92.5Very high20 Ų2091.7 Ų91.721%0.20645%0.453CS..  trans-60.5169.6-179.200000113.2K47 A48G45-K47 PolarHBondContact O-N 2.81Å; G45-K47 VanDerWaalsContact O-N 3.14Å; G45-A48 VanDerWaalsContact O-CB 3.25Å; G45-A48 WeakPolarHBondContact O-CB 3.4Å; G45-A48 PolarHBondContact O-N 3.26Å
46E82.9Confident92.3Very high185 Ų18598 Ų9886%0.86448%0.478SS*.THydrogen-bonded Turntrans-56.8-33.2-177.8-65.6179.7170.100113.3A48E46-A48 VanDerWaalsContact C-N 3.33Å
47K82.7Confident92.2Very high175 Ų17597.9 Ų97.976%0.76148%0.479SS*.THydrogen-bonded Turntrans-81.2-7.1178.4-60.8-174.9179.2-177.90114.1G45G45-K47 PolarHBondContact O-N 2.81Å; G45-K47 VanDerWaalsContact O-N 3.14Å
48A88.6Confident92.1Very high8 Ų8102.5 Ų102.57%0.06650%0.503CS..SBendtrans-73.9135.1179.700000110.5L44 G45 E46 K50L44-A48 HydrophobicContact CB-CB 3.85Å; L44-A48 HydrophobicContact CD2-CB 4.42Å; G45-A48 VanDerWaalsContact O-CB 3.25Å; G45-A48 WeakPolarHBondContact O-CB 3.4Å; G45-A48 PolarHBondContact O-N 3.26Å; E46-A48 VanDerWaalsContact C-N 3.33Å; A48-K50 PolarHBondContact O-N 2.8Å
49T94.3Very high92.1Very high25 Ų2597.7 Ų97.715%0.15347%0.469CS..  trans-69.1121175-48.90000109.2W51 G60 L61 T118 R120T49-W51 HydrophobicContact CG2-CE3 4.17Å; T49-W51 HydrophobicContact CG2-CZ3 4.15Å; T49-G60 CarbonylContact O-C 3.3Å; T49-G60 WeakPolarHBondContact O-CA 3.45Å; T49-L61 PolarHBondContact O-N 3.16Å; T49-T118 WeakPolarHBondContact CG2-O 3.38Å; T49-T118 PolarHBondContact OG1-O 2.83Å; T49-R120 HydrophobicContact CG2-CB 3.91Å
50K94.8Very high92.2Very high125 Ų12593.7 Ų93.754%0.54344%0.442SS..EExtended strand (participates in β ladder)trans-139.3142.7-177.755.3-166.4165.5-166.10110.2A48 D59A48-K50 PolarHBondContact O-N 2.8Å; K50-D59 VanDerWaalsContact CA-O 3.3Å; K50-D59 WeakPolarHBondContact CA-O 3.29Å
51W95.3Very high92.2Very high38 Ų3885.4 Ų85.414%0.14441%0.406CS..EExtended strand (participates in β ladder)trans-148.3166-177.662.194000110.3T49 D59 G60 L61 Y109T49-W51 HydrophobicContact CG2-CE3 4.17Å; T49-W51 HydrophobicContact CG2-CZ3 4.15Å; W51-D59 HydrophobicContact CD2-CB 4.48Å; W51-D59 HydrophobicContact CZ2-CB 3.7Å; W51-D59 VanDerWaalsContact CZ2-CG 3.46Å; W51-D59 VanDerWaalsContact CZ2-OD2 3.26Å; W51-D59 WeakPolarHBondContact CZ2-OD2 3.42Å; W51-D59 PolarHBondContact N-O 3.39Å; W51-D59 PolarHBondContact O-N 3.22Å; W51-G60 VanDerWaalsContact CZ3-CA 3.44Å; W51-L61 HydrophobicContact CH2-CD2 3.92Å; W51-L61 HydrophobicContact CH2-CG 3.88Å; W51-L61 HydrophobicContact CZ3-CD2 4.45Å; W51-L61 HydrophobicContact CZ3-CG 3.9Å; W51-Y109 HydrophobicContact CH2-CE2 4.08Å; W51-Y109 AromaticContact CZ2-CE2 3.84Å; W51-Y109 HydrophobicContact CZ2-CE2 3.84Å; W51-Y109 AromaticContact CZ2-CZ 3.65Å; W51-Y109 WeakPolarHBondContact CZ2-OH 3.34Å
52R95.3Very high92.2Very high165 Ų16581.2 Ų81.262%0.62338%0.384SS*.EExtended strand (participates in β ladder)trans-99.1128.5169.6-165.4177.3-168.9-175.3-2108.6F56 E57 L58R52-F56 VanDerWaalsContact CZ-CD1 3.46Å; R52-F56 PolarHBondContact NE-O 3.24Å; R52-F56 VanDerWaalsContact NE-O 3.08Å; R52-F56 VanDerWaalsContact NH2-CD1 3.31Å; R52-E57 CarbonylContact C-O 3.52Å; R52-E57 WeakPolarHBondContact CA-O 3.29Å; R52-L58 HydrophobicContact CB-CD2 4.31Å; R52-L58 HydrophobicContact CG-CD2 4.46Å
53K93Very high92.1Very high35 Ų3582.2 Ų82.215%0.15239%0.392CS..  trans-72.1166.2173.2-63.4-169.7-176.5-169.80110.5S55 F56 E57 D59 D105 D107K53-S55 WeakPolarHBondContact CB-OG 3.31Å; K53-S55 PolarHBondContact O-N 2.99Å; K53-F56 WeakPolarHBondContact O-CA 3.27Å; K53-F56 PolarHBondContact O-N 3.35Å; K53-E57 PolarHBondContact N-O 3.46Å; K53-D59 HydrophobicContact CD-CB 4.42Å; K53-D59 VanDerWaalsContact CE-CB 3.46Å; K53-D59 WeakPolarHBondContact CE-OD2 3.31Å; K53-D59 HydrophobicContact CG-CB 4.24Å; K53-D59 IonicContact NZ-OD2 3.39Å; K53-D59 PolarHBondContact NZ-OD2 3.11Å; K53-D105 VanDerWaalsContact CE-OD2 3.25Å; K53-D105 WeakPolarHBondContact CE-OD2 3.33Å; K53-D105 IonicContact NZ-OD2 3.61Å; K53-D105 PolarHBondContact NZ-OD2 3.03Å; K53-D107 WeakPolarHBondContact CE-OD2 3.45Å; K53-D107 VanDerWaalsContact NZ-CG 3.26Å; K53-D107 IonicContact NZ-OD1 2.97Å; K53-D107 PolarHBondContact NZ-OD1 3.3Å; K53-D107 IonicContact NZ-OD2 2.74Å; K53-D107 PolarHBondContact NZ-OD2 3.44Å
54E91.2Very high92.1Very high193 Ų19375.2 Ų75.290%0.90236%0.363SS*.THydrogen-bonded Turntrans-60.1-29.6170.4-65.2-179.3177.700112.1F56E54-F56 PolarHBondContact O-N 3.24Å; E54-F56 VanDerWaalsContact O-N 3.09Å
55S92.5Very high92.2Very high65 Ų6573.3 Ų73.346%0.45535%0.353SS..THydrogen-bonded Turntrans-67.3-0.8172.163.60000114.3K53 E57K53-S55 WeakPolarHBondContact CB-OG 3.31Å; K53-S55 PolarHBondContact O-N 2.99Å; S55-E57 WeakPolarHBondContact CB-OE2 3.48Å; S55-E57 PolarHBondContact O-N 2.81Å; S55-E57 PolarHBondContact OG-OE2 2.87Å
56F92.9Very high92.9Very high144 Ų14472.4 Ų72.463%0.63234%0.343SS*.SBendtrans69.9-1.4-172.5-58.7-73.5000116.2R52 K53 E54R52-F56 VanDerWaalsContact CZ-CD1 3.46Å; R52-F56 PolarHBondContact NE-O 3.24Å; R52-F56 VanDerWaalsContact NE-O 3.08Å; R52-F56 VanDerWaalsContact NH2-CD1 3.31Å; K53-F56 WeakPolarHBondContact O-CA 3.27Å; K53-F56 PolarHBondContact O-N 3.35Å; E54-F56 PolarHBondContact O-N 3.24Å; E54-F56 VanDerWaalsContact O-N 3.09Å
57E93.4Very high93.6Very high110 Ų11063.7 Ų63.751%0.51430%0.303SS..  trans-74153.5174.4-65.7163.514500111.4R52 K53 S55R52-E57 CarbonylContact C-O 3.52Å; R52-E57 WeakPolarHBondContact CA-O 3.29Å; K53-E57 PolarHBondContact N-O 3.46Å; S55-E57 WeakPolarHBondContact CB-OE2 3.48Å; S55-E57 PolarHBondContact O-N 2.81Å; S55-E57 PolarHBondContact OG-OE2 2.87Å
58L94.1Very high94.3Very high142 Ų14255.4 Ų55.474%0.74327%0.266SS*.EExtended strand (participates in β ladder)trans-92.2137.7175.6-68.1175.7000110R52R52-L58 HydrophobicContact CB-CD2 4.31Å; R52-L58 HydrophobicContact CG-CD2 4.46Å
59D96.7Very high94.5Very high6 Ų655.2 Ų55.23%0.03227%0.265CS..EExtended strand (participates in β ladder)trans-137166.7172.7-166.58000109.8K50 W51 K53 S103 V104 D105K50-D59 VanDerWaalsContact CA-O 3.3Å; K50-D59 WeakPolarHBondContact CA-O 3.29Å; W51-D59 HydrophobicContact CD2-CB 4.48Å; W51-D59 HydrophobicContact CZ2-CB 3.7Å; W51-D59 VanDerWaalsContact CZ2-CG 3.46Å; W51-D59 VanDerWaalsContact CZ2-OD2 3.26Å; W51-D59 WeakPolarHBondContact CZ2-OD2 3.42Å; W51-D59 PolarHBondContact N-O 3.39Å; W51-D59 PolarHBondContact O-N 3.22Å; K53-D59 HydrophobicContact CD-CB 4.42Å; K53-D59 VanDerWaalsContact CE-CB 3.46Å; K53-D59 WeakPolarHBondContact CE-OD2 3.31Å; K53-D59 HydrophobicContact CG-CB 4.24Å; K53-D59 IonicContact NZ-OD2 3.39Å; K53-D59 PolarHBondContact NZ-OD2 3.11Å; D59-S103 VanDerWaalsContact CG-OG 3.25Å; D59-S103 VanDerWaalsContact OD1-CB 3.28Å; D59-S103 WeakPolarHBondContact OD1-CB 3.47Å; D59-S103 PolarHBondContact OD1-OG 3.32Å; D59-S103 VanDerWaalsContact OD1-OG 3.04Å; D59-S103 VanDerWaalsContact OD2-CB 3.28Å; D59-S103 WeakPolarHBondContact OD2-CB 3.4Å; D59-S103 PolarHBondContact OD2-OG 3.29Å; D59-V104 PolarHBondContact OD1-N 3.06Å; D59-D105 HydrophobicContact CB-CB 4Å; D59-D105 WeakPolarHBondContact OD1-CB 3.44Å; D59-D105 PolarHBondContact OD1-N 3.43Å
60G96.7Very high94.4Very high0 Ų054.7 Ų54.70%026%0.26CS..EExtended strand (participates in β ladder)trans-166.5171.4-179.300000112.9T49 W51 V104T49-G60 CarbonylContact O-C 3.3Å; T49-G60 WeakPolarHBondContact O-CA 3.45Å; W51-G60 VanDerWaalsContact CZ3-CA 3.44Å; G60-V104 WeakPolarHBondContact O-CG2 3.43Å; G60-V104 PolarHBondContact O-N 3.34Å
61L97Very high93.9Very high0 Ų050.2 Ų50.20%024%0.244CC..  trans-110.7143.5169.6-54.6177.4000109.2T49 W51 E101 Y109 R120T49-L61 PolarHBondContact O-N 3.16Å; W51-L61 HydrophobicContact CH2-CD2 3.92Å; W51-L61 HydrophobicContact CH2-CG 3.88Å; W51-L61 HydrophobicContact CZ3-CD2 4.45Å; W51-L61 HydrophobicContact CZ3-CG 3.9Å; L61-E101 HydrophobicContact CD2-CG 4.12Å; L61-Y109 HydrophobicContact CD2-CD2 4.3Å; L61-R120 HydrophobicContact CD1-CB 3.84Å; L61-R120 HydrophobicContact CD1-CG 3.87Å
62T95Very high92.6Very high9 Ų954.5 Ų54.56%0.05527%0.266CS..  trans-66.2160.3171.958.40000110.5A33 A34 N64 G65 R112A33-T62 HydrophobicContact CB-CG2 3.98Å; A34-T62 HydrophobicContact CB-CG2 3.74Å; T62-N64 VanDerWaalsContact C-N 3.31Å; T62-N64 PolarHBondContact O-N 3.35Å; T62-G65 PolarHBondContact O-N 3.49Å; T62-G65 WeakPolarHBondContact OG1-CA 3.22Å; T62-G65 PolarHBondContact OG1-N 2.73Å; T62-R112 PolarHBondContact O-NH2 3.49Å
63T92.4Very high90.7Very high68 Ų6852 Ų5242%0.41726%0.264SS..SBendtrans-50.9-48-175.9-53.80000112.9R112 S116T63-R112 PolarHBondContact O-NH1 2.63Å; T63-S116 VanDerWaalsContact O-CA 3.31Å; T63-S116 WeakPolarHBondContact O-CA 3.44Å
64N91.4Very high88.5Confident25 Ų2552.2 Ų52.213%0.13427%0.27CS..SBendtrans-99.1-7.3-175.7-65.1-20.4000114.5T11 T62 R115 S116 C140T11-N64 PolarHBondContact O-ND2 3.06Å; T62-N64 VanDerWaalsContact C-N 3.31Å; T62-N64 PolarHBondContact O-N 3.35Å; N64-R115 PolarHBondContact O-NH1 2.97Å; N64-R115 VanDerWaalsContact O-NH1 3.15Å; N64-S116 PolarHBondContact OD1-OG 2.84Å; N64-C140 HydrophobicContact CB-CB 3.87Å
65G94.4Very high86.4Confident1 Ų148.2 Ų48.21%0.0126%0.259CS..  trans74.7150.4-176.700000113.6T62 E101T62-G65 PolarHBondContact O-N 3.49Å; T62-G65 WeakPolarHBondContact OG1-CA 3.22Å; T62-G65 PolarHBondContact OG1-N 2.73Å; G65-E101 WeakPolarHBondContact CA-OE1 3.46Å
66I96.9Very high83.9Confident2 Ų249.3 Ų49.31%0.0127%0.266CS..EExtended strand (participates in β ladder)trans-110.3121.9167.4-57.9-57.1000106.3A16 C17 A33 V102 I137 L139A16-I66 HydrophobicContact CB-CD1 4.09Å; A16-I66 VanDerWaalsContact O-CD1 3.28Å; A16-I66 WeakPolarHBondContact O-CD1 3.5Å; A16-I66 VanDerWaalsContact O-CG1 3.3Å; A16-I66 WeakPolarHBondContact O-CG1 3.38Å; C17-I66 HydrophobicContact CB-CD1 4.49Å; C17-I66 HydrophobicContact CB-CG1 4.3Å; C17-I66 HydrophobicContact CB-CG2 4.21Å; A33-I66 HydrophobicContact CB-CB 4.14Å; A33-I66 HydrophobicContact CB-CG1 3.83Å; I66-V102 PolarHBondContact O-N 2.83Å; I66-I137 HydrophobicContact CG2-CG2 4.01Å; I66-L139 HydrophobicContact CD1-CD2 3.85Å; I66-L139 HydrophobicContact CG2-CD2 4.26Å
67L97.4Very high81.4Confident2 Ų245.5 Ų45.51%0.0126%0.258CS..EExtended strand (participates in β ladder)trans-107.1151.1178.5-44.2-176.8000111.8W99 F100 E101 L111 R115 I137 D138 P190L67-W99 HydrophobicContact CB-CE3 3.69Å; L67-W99 HydrophobicContact CB-CZ3 4.31Å; L67-W99 HydrophobicContact CD1-CB 4.24Å; L67-W99 HydrophobicContact CD1-CE3 4.41Å; L67-F100 CarbonylContact C-O 3.52Å; L67-F100 WeakPolarHBondContact CA-O 3.25Å; L67-F100 WeakPolarHBondContact CB-O 3.12Å; L67-E101 HydrophobicContact CD2-CB 3.64Å; L67-E101 HydrophobicContact CD2-CG 3.92Å; L67-L111 HydrophobicContact CD1-CD2 3.58Å; L67-L111 HydrophobicContact CD2-CD2 3.75Å; L67-L111 HydrophobicContact CG-CD2 4.25Å; L67-R115 VanDerWaalsContact CG-NH2 3.27Å; L67-I137 CarbonylContact O-C 3.59Å; L67-I137 WeakPolarHBondContact O-CA 3.38Å; L67-D138 HydrophobicContact CB-CB 4.12Å; L67-D138 PolarHBondContact N-O 3.39Å; L67-D138 PolarHBondContact O-N 3.19Å; L67-P190 HydrophobicContact CD1-CB 4.18Å; L67-P190 HydrophobicContact CD1-CG 3.64Å
68I96.4Very high79.1Confident0 Ų049.7 Ų49.70%027%0.269CS..EExtended strand (participates in β ladder)trans-126.5151.4168.558.9176.4000112.1V31 W99 F100 V102 L108 T135 L136 I137V31-I68 HydrophobicContact CG1-CD1 4.19Å; V31-I68 HydrophobicContact CG1-CG2 3.82Å; I68-W99 CarbonylContact O-C 3.33Å; I68-W99 WeakPolarHBondContact O-CA 3.17Å; I68-F100 HydrophobicContact CG1-CB 4.28Å; I68-F100 PolarHBondContact N-O 3.01Å; I68-F100 PolarHBondContact O-N 3.24Å; I68-V102 HydrophobicContact CB-CG2 4.4Å; I68-V102 HydrophobicContact CD1-CG2 3.88Å; I68-V102 HydrophobicContact CG1-CG2 3.84Å; I68-V102 HydrophobicContact CG2-CG2 3.85Å; I68-L108 HydrophobicContact CD1-CD1 3.94Å; I68-L108 HydrophobicContact CD1-CD2 3.9Å; I68-T135 HydrophobicContact CB-CG2 4.18Å; I68-T135 HydrophobicContact CG2-CG2 4.36Å; I68-L136 CarbonylContact C-O 3.52Å; I68-L136 WeakPolarHBondContact CA-O 3.25Å; I68-I137 HydrophobicContact CG2-CG1 4.16Å; I68-I137 HydrophobicContact CG2-CG2 4.36Å
69L94.1Very high76.8Confident5 Ų551.2 Ų51.23%0.02627%0.272CS..EExtended strand (participates in β ladder)trans-135.6119.2170.5174.5166.2000107.6F97 W99 T135 L136L69-F97 HydrophobicContact CD1-CB 3.78Å; L69-F97 HydrophobicContact CD2-CB 4.34Å; L69-F97 HydrophobicContact CD2-CD1 3.98Å; L69-F97 HydrophobicContact CG-CB 4.16Å; L69-W99 HydrophobicContact CB-CD2 3.72Å; L69-W99 HydrophobicContact CB-CE3 3.54Å; L69-W99 HydrophobicContact CB-CG 4.37Å; L69-W99 HydrophobicContact CB-CH2 4.05Å; L69-W99 HydrophobicContact CB-CZ2 4.21Å; L69-W99 HydrophobicContact CB-CZ3 3.71Å; L69-W99 HydrophobicContact CD1-CD2 3.85Å; L69-W99 VanDerWaalsContact CD1-CE2 3.43Å; L69-W99 HydrophobicContact CD1-CE3 4.45Å; L69-W99 HydrophobicContact CD1-CG 4.21Å; L69-W99 HydrophobicContact CD1-CH2 4.32Å; L69-W99 HydrophobicContact CD1-CZ2 3.71Å; L69-W99 HydrophobicContact CG-CD2 4.44Å; L69-T135 WeakPolarHBondContact O-CA 3.42Å; L69-L136 HydrophobicContact CB-CB 4.36Å; L69-L136 HydrophobicContact CD2-CD1 4.24Å; L69-L136 PolarHBondContact N-O 3.3Å; L69-L136 PolarHBondContact O-N 2.84Å
70H91.2Very high74.2Confident13 Ų1356.9 Ų56.96%0.0630%0.302CS..  trans-89118.8170.6-59.7-55.1000108.7Q72 T128 V130 T135H70-Q72 PolarHBondContact O-N 2.62Å; H70-T128 PolarHBondContact NE2-O 3.47Å; H70-V130 PolarHBondContact CE1-O 3.43Å; H70-V130 VanDerWaalsContact CE1-O 3.3Å; H70-T135 WeakPolarHBondContact ND1-CG2 3.25Å; H70-T135 PolarHBondContact ND1-OG1 3.31Å
71P84Confident71.8Confident32 Ų3261.1 Ų61.121%0.20835%0.346CS..  trans-67.7109.6173.327.5-32.3000108.5L73 F97 G134P71-L73 VanDerWaalsContact C-N 3.35Å; P71-L73 PolarHBondContact O-N 3.49Å; P71-F97 HydrophobicContact CB-CE1 4.17Å; P71-G134 VanDerWaalsContact CD-O 3.31Å; P71-G134 WeakPolarHBondContact CD-O 3.46Å; P71-G134 WeakPolarHBondContact CG-O 3.36Å
72Q68.2Low69.5Low127 Ų12763.6 Ų63.659%0.59336%0.364SS*.  trans-74.288.2176.2-65.8-173.1-11.800109.5H70 S74 H95H70-Q72 PolarHBondContact O-N 2.62Å; Q72-S74 PolarHBondContact O-N 3.39Å; Q72-S74 VanDerWaalsContact O-N 3.16Å; Q72-H95 PolarHBondContact O-CD2 3.25Å
73L56.5Low67.1Low113 Ų11369.8 Ų69.859%0.59240%0.396SS*.  trans-73.4102.2163.4-100.581.3000107.8P71 V75 L90P71-L73 VanDerWaalsContact C-N 3.35Å; P71-L73 PolarHBondContact O-N 3.49Å; L73-V75 PolarHBondContact O-N 3.44Å; L73-L90 HydrophobicContact CD1-CD2 3.69Å; L73-L90 HydrophobicContact CG-CD2 4.04Å
74S46.3Very low65.1Low40 Ų4072.6 Ų72.628%0.2841%0.413SS..  trans-61.1111.8169.858.60000109Q72 S76 S77 H95Q72-S74 PolarHBondContact O-N 3.39Å; Q72-S74 VanDerWaalsContact O-N 3.16Å; S74-S76 PolarHBondContact O-N 3.44Å; S74-S76 VanDerWaalsContact O-N 3.08Å; S74-S77 PolarHBondContact O-N 2.97Å; S74-S77 PolarHBondContact O-OG 3.48Å; S74-S77 VanDerWaalsContact O-OG 3.08Å; S74-H95 WeakPolarHBondContact CB-NE2 3.46Å; S74-H95 PolarHBondContact OG-NE2 3.18Å
75V47.1Very low62.9Low109 Ų10976 Ų7666%0.66144%0.439SS*.G310 helixtrans-59.8-18.4177.7-175.70000111.8L73 S77 R78L73-V75 PolarHBondContact O-N 3.44Å; V75-S77 PolarHBondContact O-N 2.62Å; V75-R78 PolarHBondContact O-N 2.78Å
76S39.2Very low60.5Low87 Ų8779.6 Ų79.661%0.60846%0.464SS*.G310 helixtrans-63.4-9.117752.10000115.6S74S74-S76 PolarHBondContact O-N 3.44Å; S74-S76 VanDerWaalsContact O-N 3.08Å
77S41.2Very low58.3Low65 Ų6582.5 Ų82.546%0.45548%0.483SS..G310 helixtrans-85.2-6.4171.256.10000114.1S74 V75S74-S77 PolarHBondContact O-N 2.97Å; S74-S77 PolarHBondContact O-OG 3.48Å; S74-S77 VanDerWaalsContact O-OG 3.08Å; V75-S77 PolarHBondContact O-N 2.62Å
78R44.3Very low55.9Low197 Ų19790.2 Ų90.274%0.74352%0.519SS*.SBendtrans-91.9-17.4179.8-75.9-174.7161177.5-4.5115.1V75V75-R78 PolarHBondContact O-N 2.78Å
79E46.1Very low53.5Low175 Ų17597.8 Ų97.882%0.81855%0.548SS*.SBendtrans-91-17.5-175.7-67.5-173.5162.500114.2
80N42.6Very low51.4Low124 Ų124101.8 Ų101.866%0.66357%0.568SS**SBendtrans-92.4105.8167.9-70.4-29.9000107.6S82N80-S82 PolarHBondContact O-N 3Å
81G45.4Very low49.3Very low90 Ų90103.9 Ų103.993%0.92858%0.578SS**  trans-61.541.9-177.700000116.5
82S49.1Very low47.5Very low52 Ų52105 Ų10536%0.36459%0.586SS.*SBendtrans-89.4124167.871.80000109N80 T84 R89N80-S82 PolarHBondContact O-N 3Å; S82-T84 PolarHBondContact O-N 3.19Å; S82-R89 PolarHBondContact OG-NH2 3.25Å
83D44.1Very low46.4Very low139 Ų139105.2 Ų105.274%0.74360%0.602SS**  trans-26.4112.2179-70.5-40.1000114.5S85D83-S85 PolarHBondContact O-N 2.91Å; D83-S85 VanDerWaalsContact O-N 3.11Å
84T50.8Low46.1Very low126 Ų126104 Ų10477%0.77360%0.602SS**THydrogen-bonded Turntrans-78.518.5-177.152.40000113.5S82S82-T84 PolarHBondContact O-N 3.19Å
85S45.4Very low46.4Very low97 Ų97104.3 Ų104.368%0.67860%0.599SS**THydrogen-bonded Turntrans-89.6-1.8-170.356.80000114.7D83 P87D83-S85 PolarHBondContact O-N 2.91Å; D83-S85 VanDerWaalsContact O-N 3.11Å; S85-P87 VanDerWaalsContact O-CD 3.29Å; S85-P87 WeakPolarHBondContact O-CD 3.46Å
86S45.1Very low47Very low76 Ų76106.7 Ų106.753%0.53160%0.603SS.*  trans-100.8108-175.2-630000112.3H88S86-H88 PolarHBondContact O-N 2.85Å
87P50.8Low48.8Very low64 Ų64105.9 Ų105.942%0.41659%0.589SS.*G310 helixtrans-63.4-10.517822.5-30.8000114S85 R89S85-P87 VanDerWaalsContact O-CD 3.29Å; S85-P87 WeakPolarHBondContact O-CD 3.46Å; P87-R89 VanDerWaalsContact C-N 3.34Å; P87-R89 PolarHBondContact O-N 3.35Å
88H47.1Very low51.1Low164 Ų164105.4 Ų105.476%0.75959%0.586SS**G310 helixtrans-67.7-21.3-179.5-96.8-82.1000115.6S86S86-H88 PolarHBondContact O-N 2.85Å
89R44.4Very low53.4Low159 Ų15997.3 Ų97.360%0.656%0.555SS**G310 helixtrans-82.1-10.2-179.7-81.1-156.7-100-175.4-2115S82 P87 F91 S92S82-R89 PolarHBondContact OG-NH2 3.25Å; P87-R89 VanDerWaalsContact C-N 3.34Å; P87-R89 PolarHBondContact O-N 3.35Å; R89-F91 PolarHBondContact O-N 3.29Å; R89-F91 VanDerWaalsContact O-N 3.16Å; R89-S92 PolarHBondContact O-N 2.92Å
90L49.6Very low55.8Low88 Ų8890.4 Ų90.446%0.46152%0.522SS..G310 helixtrans-64.2-15172.7-80.6157.8000113.1L73L73-L90 HydrophobicContact CD1-CD2 3.69Å; L73-L90 HydrophobicContact CG-CD2 4.04Å
91F48.8Very low58.4Low58 Ų5884.6 Ų84.625%0.25449%0.492SS..G310 helixtrans-119.831180-60.2-75.2000113.2R89 S93 F97 V181R89-F91 PolarHBondContact O-N 3.29Å; R89-F91 VanDerWaalsContact O-N 3.16Å; F91-S93 PolarHBondContact O-N 2.8Å; F91-F97 AromaticContact CD1-CE2 3.93Å; F91-F97 HydrophobicContact CD1-CE2 3.93Å; F91-F97 AromaticContact CE1-CE2 3.98Å; F91-F97 HydrophobicContact CE1-CE2 3.98Å; F91-F97 HydrophobicContact CE1-CZ 4.42Å; F91-V181 HydrophobicContact CE2-CG2 4.11Å; F91-V181 HydrophobicContact CZ-CG1 4.17Å; F91-V181 HydrophobicContact CZ-CG2 4.42Å
92S44.5Very low60.9Low56 Ų5680.3 Ų80.339%0.39245%0.447SS..  trans-53.1134.9165.1176.10000109.1R89 S94 H95R89-S92 PolarHBondContact O-N 2.92Å; S92-S94 PolarHBondContact O-N 3Å; S92-S94 PolarHBondContact OG-OG 2.85Å; S92-H95 PolarHBondContact O-N 2.88Å
93S47.1Very low63.2Low131 Ų13177.9 Ų77.992%0.91643%0.43SS*.THydrogen-bonded Turntrans-58.2-3.2-172.744.60000115.8F91F91-S93 PolarHBondContact O-N 2.8Å
94S49.9Very low65.8Low87 Ų8772.3 Ų72.361%0.60840%0.401SS*.THydrogen-bonded Turntrans-92.4-16.5177.151.50000114.8S92 Q96S92-S94 PolarHBondContact O-N 3Å; S92-S94 PolarHBondContact OG-OG 2.85Å; S94-Q96 PolarHBondContact O-N 2.8Å
95H51.8Low68Low46 Ų4669.4 Ų69.421%0.21338%0.381CS..  trans-9490.6-175.1-64.278.2000110.2Q72 S74 S92 F97Q72-H95 PolarHBondContact O-CD2 3.25Å; S74-H95 WeakPolarHBondContact CB-NE2 3.46Å; S74-H95 PolarHBondContact OG-NE2 3.18Å; S92-H95 PolarHBondContact O-N 2.88Å; H95-F97 PolarHBondContact O-N 2.85Å
96Q60.4Low70.5Confident160 Ų16065.1 Ų65.175%0.74835%0.352SS*.  trans-77.8106.3173.8-72.4-175.3-3100109.5S94 S98S94-Q96 PolarHBondContact O-N 2.8Å; Q96-S98 PolarHBondContact O-N 2.84Å
97F77.2Confident73Confident69 Ų6963.3 Ų63.330%0.30334%0.337SS..  trans-70.5106.8167.6-59.3-80.5000109L69 P71 F91 H95L69-F97 HydrophobicContact CD1-CB 3.78Å; L69-F97 HydrophobicContact CD2-CB 4.34Å; L69-F97 HydrophobicContact CD2-CD1 3.98Å; L69-F97 HydrophobicContact CG-CB 4.16Å; P71-F97 HydrophobicContact CB-CE1 4.17Å; F91-F97 AromaticContact CD1-CE2 3.93Å; F91-F97 HydrophobicContact CD1-CE2 3.93Å; F91-F97 AromaticContact CE1-CE2 3.98Å; F91-F97 HydrophobicContact CE1-CE2 3.98Å; F91-F97 HydrophobicContact CE1-CZ 4.42Å; H95-F97 PolarHBondContact O-N 2.85Å
98S87.9Confident75.2Confident56 Ų5660.5 Ų60.539%0.39232%0.318SS..  trans-98.1132.1177.3-60.20000110.7Q96Q96-S98 PolarHBondContact O-N 2.84Å
99W93.3Very high77.6Confident26 Ų2653 Ų5310%0.09828%0.283CS..  trans-86.1137.2167.5-6997000109.8L67 I68 L69 L111 L136 D138 T143 G188L67-W99 HydrophobicContact CB-CE3 3.69Å; L67-W99 HydrophobicContact CB-CZ3 4.31Å; L67-W99 HydrophobicContact CD1-CB 4.24Å; L67-W99 HydrophobicContact CD1-CE3 4.41Å; I68-W99 CarbonylContact O-C 3.33Å; I68-W99 WeakPolarHBondContact O-CA 3.17Å; L69-W99 HydrophobicContact CB-CD2 3.72Å; L69-W99 HydrophobicContact CB-CE3 3.54Å; L69-W99 HydrophobicContact CB-CG 4.37Å; L69-W99 HydrophobicContact CB-CH2 4.05Å; L69-W99 HydrophobicContact CB-CZ2 4.21Å; L69-W99 HydrophobicContact CB-CZ3 3.71Å; L69-W99 HydrophobicContact CD1-CD2 3.85Å; L69-W99 VanDerWaalsContact CD1-CE2 3.43Å; L69-W99 HydrophobicContact CD1-CE3 4.45Å; L69-W99 HydrophobicContact CD1-CG 4.21Å; L69-W99 HydrophobicContact CD1-CH2 4.32Å; L69-W99 HydrophobicContact CD1-CZ2 3.71Å; L69-W99 HydrophobicContact CG-CD2 4.44Å; W99-L111 HydrophobicContact CB-CD1 4.1Å; W99-L111 HydrophobicContact CB-CD2 3.78Å; W99-L111 HydrophobicContact CB-CG 4.25Å; W99-L136 HydrophobicContact CH2-CB 3.71Å; W99-L136 HydrophobicContact CH2-CD1 4.09Å; W99-L136 HydrophobicContact CZ2-CD1 4.32Å; W99-L136 HydrophobicContact CZ3-CB 4.06Å; W99-D138 HydrophobicContact CE3-CB 4.48Å; W99-D138 HydrophobicContact CH2-CB 4.2Å; W99-D138 HydrophobicContact CZ3-CB 3.83Å; W99-T143 HydrophobicContact CH2-CG2 4.42Å; W99-G188 PolarHBondContact NE1-O 2.91Å
100F95.8Very high80Confident30 Ų3047.8 Ų47.813%0.13227%0.269CS..EExtended strand (participates in β ladder)trans-120.3143.5174.6-60-77.7000109.8L67 I68 L108 Y109 V124 V127L67-F100 CarbonylContact C-O 3.52Å; L67-F100 WeakPolarHBondContact CA-O 3.25Å; L67-F100 WeakPolarHBondContact CB-O 3.12Å; I68-F100 HydrophobicContact CG1-CB 4.28Å; I68-F100 PolarHBondContact N-O 3.01Å; I68-F100 PolarHBondContact O-N 3.24Å; F100-L108 HydrophobicContact CB-CB 4.42Å; F100-L108 HydrophobicContact CB-CD1 4.17Å; F100-L108 HydrophobicContact CG-CD1 4.46Å; F100-Y109 CarbonylContact C-O 3.56Å; F100-Y109 WeakPolarHBondContact CA-O 3.38Å; F100-V124 HydrophobicContact CD1-CB 4.34Å; F100-V124 HydrophobicContact CD1-CG1 4.34Å; F100-V124 HydrophobicContact CD1-CG2 4.07Å; F100-V124 HydrophobicContact CE1-CB 4.33Å; F100-V124 HydrophobicContact CE1-CG1 3.91Å; F100-V124 HydrophobicContact CE1-CG2 4.05Å; F100-V127 HydrophobicContact CD2-CG1 4.11Å; F100-V127 HydrophobicContact CE1-CG2 4.25Å; F100-V127 HydrophobicContact CE2-CB 4.4Å; F100-V127 HydrophobicContact CE2-CG1 4.11Å; F100-V127 HydrophobicContact CE2-CG2 3.89Å; F100-V127 HydrophobicContact CZ-CG2 3.73Å
101E97.8Very high82.2Confident3 Ų346.9 Ų46.91%0.01426%0.264CS..EExtended strand (participates in β ladder)trans-89.7130172.5-174.8166.2-167.900110.8L61 G65 L67 L108 Y109 R112L61-E101 HydrophobicContact CD2-CG 4.12Å; G65-E101 WeakPolarHBondContact CA-OE1 3.46Å; L67-E101 HydrophobicContact CD2-CB 3.64Å; L67-E101 HydrophobicContact CD2-CG 3.92Å; E101-L108 WeakPolarHBondContact O-CA 3.34Å; E101-Y109 PolarHBondContact N-O 2.99Å; E101-Y109 PolarHBondContact O-N 3.09Å; E101-R112 IonicContact OE1-CZ 2.78Å; E101-R112 VanDerWaalsContact OE1-CZ 3.23Å; E101-R112 IonicContact OE1-NE 3.01Å; E101-R112 PolarHBondContact OE1-NE 3.31Å; E101-R112 VanDerWaalsContact OE1-NE 3.11Å; E101-R112 IonicContact OE1-NH2 2.63Å; E101-R112 PolarHBondContact OE1-NH2 3.48Å; E101-R112 WeakPolarHBondContact OE2-CG 3.15Å; E101-R112 IonicContact OE2-CZ 3.64Å; E101-R112 IonicContact OE2-NE 3.35Å; E101-R112 PolarHBondContact OE2-NE 2.78Å; E101-R112 IonicContact OE2-NH2 3.69Å
102V98.2Very high84.4Confident0 Ų045.2 Ų45.20%026%0.256CS..EExtended strand (participates in β ladder)trans-91.1132.9178.8-169.10000109.3V31 A33 I66 I68 L108V31-V102 HydrophobicContact CG1-CG1 4.27Å; V31-V102 HydrophobicContact CG1-CG2 3.96Å; V31-V102 WeakPolarHBondContact O-CG1 3.5Å; A33-V102 VanDerWaalsContact CB-O 3.22Å; A33-V102 WeakPolarHBondContact CB-O 3.36Å; I66-V102 PolarHBondContact O-N 2.83Å; I68-V102 HydrophobicContact CB-CG2 4.4Å; I68-V102 HydrophobicContact CD1-CG2 3.88Å; I68-V102 HydrophobicContact CG1-CG2 3.84Å; I68-V102 HydrophobicContact CG2-CG2 3.85Å; V102-L108 HydrophobicContact CB-CD2 4.15Å; V102-L108 HydrophobicContact CG1-CD2 4.18Å; V102-L108 HydrophobicContact CG2-CD2 3.77Å
103S98.1Very high86.6Confident0 Ų047 Ų470%027%0.267CS..PPolyproline II helixtrans-82.4171.5173830000113.2A33 D59 D105 G106 D107A33-S103 WeakPolarHBondContact CB-O 3.34Å; A33-S103 PolarHBondContact N-O 3.47Å; D59-S103 VanDerWaalsContact CG-OG 3.25Å; D59-S103 VanDerWaalsContact OD1-CB 3.28Å; D59-S103 WeakPolarHBondContact OD1-CB 3.47Å; D59-S103 PolarHBondContact OD1-OG 3.32Å; D59-S103 VanDerWaalsContact OD1-OG 3.04Å; D59-S103 VanDerWaalsContact OD2-CB 3.28Å; D59-S103 WeakPolarHBondContact OD2-CB 3.4Å; D59-S103 PolarHBondContact OD2-OG 3.29Å; S103-D105 VanDerWaalsContact C-N 3.25Å; S103-D105 PolarHBondContact O-N 3.01Å; S103-D105 PolarHBondContact OG-N 2.87Å; S103-G106 PolarHBondContact O-N 3.31Å; S103-G106 PolarHBondContact OG-N 3.49Å; S103-G106 VanDerWaalsContact OG-N 3.09Å; S103-D107 PolarHBondContact N-O 3.37Å; S103-D107 PolarHBondContact OG-N 2.86Å; S103-D107 PolarHBondContact OG-O 3.43Å
104V97.9Very high88.6Confident22 Ų2244 Ų4413%0.13325%0.245CC..SBendtrans-64.7-34.9175.71730000110.9R18 A33 A34 I42 L44 D59 G60R18-V104 PolarHBondContact NH2-O 3.46Å; A33-V104 HydrophobicContact CB-CG2 4.44Å; A34-V104 HydrophobicContact CB-CG2 4.18Å; I42-V104 HydrophobicContact CD1-CG1 4.05Å; I42-V104 HydrophobicContact CG2-CG1 4.22Å; L44-V104 HydrophobicContact CD1-CG2 4.15Å; L44-V104 HydrophobicContact CD2-CG2 4Å; D59-V104 PolarHBondContact OD1-N 3.06Å; G60-V104 WeakPolarHBondContact O-CG2 3.43Å; G60-V104 PolarHBondContact O-N 3.34Å
105D96.9Very high90.2Very high65 Ų6540.9 Ų40.935%0.34822%0.22SC..SBendtrans-89.5-1.4177.1-158.142.8000113.5Y32 K53 D59 S103Y32-D105 WeakPolarHBondContact CE1-O 3.2Å; K53-D105 VanDerWaalsContact CE-OD2 3.25Å; K53-D105 WeakPolarHBondContact CE-OD2 3.33Å; K53-D105 IonicContact NZ-OD2 3.61Å; K53-D105 PolarHBondContact NZ-OD2 3.03Å; D59-D105 HydrophobicContact CB-CB 4Å; D59-D105 WeakPolarHBondContact OD1-CB 3.44Å; D59-D105 PolarHBondContact OD1-N 3.43Å; S103-D105 VanDerWaalsContact C-N 3.25Å; S103-D105 PolarHBondContact O-N 3.01Å; S103-D105 PolarHBondContact OG-N 2.87Å
106G97.6Very high91.9Very high8 Ų840.7 Ų40.78%0.08222%0.224CC..SBendtrans94.28171.100000115.8S103 N129S103-G106 PolarHBondContact O-N 3.31Å; S103-G106 PolarHBondContact OG-N 3.49Å; S103-G106 VanDerWaalsContact OG-N 3.09Å; G106-N129 WeakPolarHBondContact O-CB 3.45Å; G106-N129 PolarHBondContact O-ND2 3.4Å
107D97.3Very high93.3Very high38 Ų3834.2 Ų34.220%0.20320%0.197CC..  trans-71.1151.7169.5-75.1-18.9000110.4K53 S103 Y109 K123K53-D107 WeakPolarHBondContact CE-OD2 3.45Å; K53-D107 VanDerWaalsContact NZ-CG 3.26Å; K53-D107 IonicContact NZ-OD1 2.97Å; K53-D107 PolarHBondContact NZ-OD1 3.3Å; K53-D107 IonicContact NZ-OD2 2.74Å; K53-D107 PolarHBondContact NZ-OD2 3.44Å; S103-D107 PolarHBondContact N-O 3.37Å; S103-D107 PolarHBondContact OG-N 2.86Å; S103-D107 PolarHBondContact OG-O 3.43Å; D107-Y109 HydrophobicContact CB-CD2 4.46Å; D107-Y109 HydrophobicContact CB-CE2 3.6Å; D107-K123 WeakPolarHBondContact OD2-CE 3.38Å
108L97.3Very high93.9Very high5 Ų535.5 Ų35.53%0.02621%0.21CC..EExtended strand (participates in β ladder)trans-103.8141.9176.2-62.1-164000112.3I68 F100 E101 V102 V124 V127 N129I68-L108 HydrophobicContact CD1-CD1 3.94Å; I68-L108 HydrophobicContact CD1-CD2 3.9Å; F100-L108 HydrophobicContact CB-CB 4.42Å; F100-L108 HydrophobicContact CB-CD1 4.17Å; F100-L108 HydrophobicContact CG-CD1 4.46Å; E101-L108 WeakPolarHBondContact O-CA 3.34Å; V102-L108 HydrophobicContact CB-CD2 4.15Å; V102-L108 HydrophobicContact CG1-CD2 4.18Å; V102-L108 HydrophobicContact CG2-CD2 3.77Å; L108-V124 PolarHBondContact O-N 2.93Å; L108-V127 HydrophobicContact CD1-CB 3.8Å; L108-V127 HydrophobicContact CD1-CG1 3.52Å; L108-N129 HydrophobicContact CD2-CB 4.16Å
109Y97.3Very high94.1Very high6 Ų638.9 Ų38.92%0.02422%0.22CC..EExtended strand (participates in β ladder)trans-130.5153.1179.1-65.4-92.5000110.8W51 L61 F100 E101 D107 R120 D122 K123W51-Y109 HydrophobicContact CH2-CE2 4.08Å; W51-Y109 AromaticContact CZ2-CE2 3.84Å; W51-Y109 HydrophobicContact CZ2-CE2 3.84Å; W51-Y109 AromaticContact CZ2-CZ 3.65Å; W51-Y109 WeakPolarHBondContact CZ2-OH 3.34Å; L61-Y109 HydrophobicContact CD2-CD2 4.3Å; F100-Y109 CarbonylContact C-O 3.56Å; F100-Y109 WeakPolarHBondContact CA-O 3.38Å; E101-Y109 PolarHBondContact N-O 2.99Å; E101-Y109 PolarHBondContact O-N 3.09Å; D107-Y109 HydrophobicContact CB-CD2 4.46Å; D107-Y109 HydrophobicContact CB-CE2 3.6Å; Y109-R120 HydrophobicContact CD1-CG 3.62Å; Y109-R120 VanDerWaalsContact CE1-CD 3.42Å; Y109-R120 HydrophobicContact CE1-CG 4Å; Y109-R120 HydrophobicContact CG-CG 4.08Å; Y109-R120 PolarHBondContact OH-NH1 2.87Å; Y109-R120 VanDerWaalsContact OH-NH1 3.11Å; Y109-D122 CarbonylContact C-O 3.55Å; Y109-D122 WeakPolarHBondContact CA-O 3.28Å; Y109-K123 HydrophobicContact CD1-CB 4.05Å; Y109-K123 HydrophobicContact CD1-CG 4.48Å; Y109-K123 HydrophobicContact CE1-CB 3.67Å; Y109-K123 HydrophobicContact CE1-CG 3.94Å
110T96.1Very high94.2Very high50 Ų5041.8 Ų41.831%0.30723%0.231SC..PPolyproline II helixtrans-62.8161.7165.364.20000110.2G121 D122 V124T110-G121 WeakPolarHBondContact OG1-CA 3.2Å; T110-D122 HydrophobicContact CG2-CB 4.4Å; T110-D122 PolarHBondContact N-O 3.29Å; T110-D122 PolarHBondContact OG1-N 3.36Å; T110-V124 HydrophobicContact CG2-CG2 3.55Å
111L95.4Very high94.2Very high68 Ų6841 Ų4136%0.35623%0.232SC..PPolyproline II helixtrans-60.9143.1179.7-59.7-176000111.7L67 W99 P190L67-L111 HydrophobicContact CD1-CD2 3.58Å; L67-L111 HydrophobicContact CD2-CD2 3.75Å; L67-L111 HydrophobicContact CG-CD2 4.25Å; W99-L111 HydrophobicContact CB-CD1 4.1Å; W99-L111 HydrophobicContact CB-CD2 3.78Å; W99-L111 HydrophobicContact CB-CG 4.25Å; L111-P190 HydrophobicContact CD1-CG 3.77Å
112R94.5Very high94.1Very high23 Ų2346.8 Ų46.89%0.08726%0.262CS..PPolyproline II helixtrans-61.5158.4165.7-43.7-168.8-162.6168.41.5110.5T62 T63 E101 S114 S117 Q119T62-R112 PolarHBondContact O-NH2 3.49Å; T63-R112 PolarHBondContact O-NH1 2.63Å; E101-R112 IonicContact OE1-CZ 2.78Å; E101-R112 VanDerWaalsContact OE1-CZ 3.23Å; E101-R112 IonicContact OE1-NE 3.01Å; E101-R112 PolarHBondContact OE1-NE 3.31Å; E101-R112 VanDerWaalsContact OE1-NE 3.11Å; E101-R112 IonicContact OE1-NH2 2.63Å; E101-R112 PolarHBondContact OE1-NH2 3.48Å; E101-R112 WeakPolarHBondContact OE2-CG 3.15Å; E101-R112 IonicContact OE2-CZ 3.64Å; E101-R112 IonicContact OE2-NE 3.35Å; E101-R112 PolarHBondContact OE2-NE 2.78Å; E101-R112 IonicContact OE2-NH2 3.69Å; R112-S114 WeakPolarHBondContact CB-O 3.4Å; R112-S114 PolarHBondContact O-N 2.73Å; R112-S114 VanDerWaalsContact O-N 3.14Å; R112-S117 WeakPolarHBondContact CD-O 3.28Å; R112-S117 PolarHBondContact NH1-O 3.25Å; R112-Q119 WeakPolarHBondContact CB-O 3.48Å; R112-Q119 WeakPolarHBondContact CG-O 3.35Å
113P91.7Very high94Very high95 Ų9551.5 Ų51.562%0.61728%0.283SS*.SBendtrans-55.5-33.6175.5-24.632.1000113.8Q119P113-Q119 HydrophobicContact CG-CB 4.46Å; P113-Q119 VanDerWaalsContact CG-OE1 3.32Å
114S88.7Confident93.8Very high66 Ų6652.4 Ų52.446%0.46229%0.289SS..SBendtrans-145.9154.1171.664.40000110.3R112 S116 S117R112-S114 WeakPolarHBondContact CB-O 3.4Å; R112-S114 PolarHBondContact O-N 2.73Å; R112-S114 VanDerWaalsContact O-N 3.14Å; S114-S116 PolarHBondContact O-N 3.47Å; S114-S117 VanDerWaalsContact O-CB 3.24Å; S114-S117 WeakPolarHBondContact O-CB 3.26Å; S114-S117 PolarHBondContact O-N 2.81Å
115R83.7Confident93.6Very high22 Ų2257.3 Ų57.38%0.08331%0.314CS..THydrogen-bonded Turntrans-52132.9168.4-78.9-71.3-163.4-165.8-0.9109.5N64 L67 S117 D138 P190 Q191 C192N64-R115 PolarHBondContact O-NH1 2.97Å; N64-R115 VanDerWaalsContact O-NH1 3.15Å; L67-R115 VanDerWaalsContact CG-NH2 3.27Å; R115-S117 PolarHBondContact O-N 3.28Å; R115-D138 IonicContact CZ-OD2 2.72Å; R115-D138 IonicContact NH2-OD1 2.73Å; R115-D138 PolarHBondContact NH2-OD1 3.49Å; R115-D138 IonicContact NH2-OD2 2.76Å; R115-D138 PolarHBondContact NH2-OD2 2.68Å; R115-P190 HydrophobicContact CG-CB 4.3Å; R115-P190 PolarHBondContact NE-O 2.85Å; R115-P190 VanDerWaalsContact NE-O 3.14Å; R115-Q191 VanDerWaalsContact CG-O 3.23Å; R115-Q191 WeakPolarHBondContact CG-O 3.48Å; R115-C192 HydrophobicContact CB-CB 4.32Å; R115-C192 VanDerWaalsContact CD-SG 3.56Å; R115-C192 HydrophobicContact CG-CB 4.4Å
116S85.8Confident93.3Very high42 Ų4260.5 Ų60.529%0.29434%0.336SS..THydrogen-bonded Turntrans71.24.1-178.9-38.80000116.6T63 N64 S114T63-S116 VanDerWaalsContact O-CA 3.31Å; T63-S116 WeakPolarHBondContact O-CA 3.44Å; N64-S116 PolarHBondContact OD1-OG 2.84Å; S114-S116 PolarHBondContact O-N 3.47Å
117S90.2Very high93Very high25 Ų2561.5 Ų61.518%0.17534%0.34CS..  trans-58.6145.2168.5178.10000111R112 S114 R115 Q119R112-S117 WeakPolarHBondContact CD-O 3.28Å; R112-S117 PolarHBondContact NH1-O 3.25Å; S114-S117 VanDerWaalsContact O-CB 3.24Å; S114-S117 WeakPolarHBondContact O-CB 3.26Å; S114-S117 PolarHBondContact O-N 2.81Å; R115-S117 PolarHBondContact O-N 3.28Å; S117-Q119 VanDerWaalsContact C-N 3.26Å; S117-Q119 PolarHBondContact OG-N 2.91Å; S117-Q119 VanDerWaalsContact OG-N 3.14Å
118T90.7Very high92.9Very high95 Ų9563.1 Ų63.158%0.58335%0.352SS*.SBendtrans-80-10.9173.654.90000112.5T49 R120T49-T118 WeakPolarHBondContact CG2-O 3.38Å; T49-T118 PolarHBondContact OG1-O 2.83Å; T118-R120 PolarHBondContact O-N 2.83Å
119Q92.7Very high92.9Very high127 Ų12763.8 Ų63.859%0.59336%0.355SS*.  trans-80.3109.2174.6-171175.620.500109.9R112 P113 S117R112-Q119 WeakPolarHBondContact CB-O 3.48Å; R112-Q119 WeakPolarHBondContact CG-O 3.35Å; P113-Q119 HydrophobicContact CG-CB 4.46Å; P113-Q119 VanDerWaalsContact CG-OE1 3.32Å; S117-Q119 VanDerWaalsContact C-N 3.26Å; S117-Q119 PolarHBondContact OG-N 2.91Å; S117-Q119 VanDerWaalsContact OG-N 3.14Å
120R94.3Very high92.9Very high88 Ų8865 Ų6533%0.33236%0.364SS..  trans-68.1145.5170168-178.977165-7.7110.1T49 L61 Y109 T118T49-R120 HydrophobicContact CG2-CB 3.91Å; L61-R120 HydrophobicContact CD1-CB 3.84Å; L61-R120 HydrophobicContact CD1-CG 3.87Å; Y109-R120 HydrophobicContact CD1-CG 3.62Å; Y109-R120 VanDerWaalsContact CE1-CD 3.42Å; Y109-R120 HydrophobicContact CE1-CG 4Å; Y109-R120 HydrophobicContact CG-CG 4.08Å; Y109-R120 PolarHBondContact OH-NH1 2.87Å; Y109-R120 VanDerWaalsContact OH-NH1 3.11Å; T118-R120 PolarHBondContact O-N 2.83Å
121G95.2Very high92.9Very high14 Ų1463.1 Ų63.114%0.14435%0.351CS..  trans-72.2-170.6171.400000113.7T110T110-G121 WeakPolarHBondContact OG1-CA 3.2Å
122D95.8Very high92.8Very high124 Ų12464.3 Ų64.366%0.66336%0.355SS*.  trans-81.5143177.3-60.5-49.8000110.3Y109 T110Y109-D122 CarbonylContact C-O 3.55Å; Y109-D122 WeakPolarHBondContact CA-O 3.28Å; T110-D122 HydrophobicContact CG2-CB 4.4Å; T110-D122 PolarHBondContact N-O 3.29Å; T110-D122 PolarHBondContact OG1-N 3.36Å
123K95.8Very high92.6Very high98 Ų9866.1 Ų66.143%0.42637%0.367SS..BIsolated β-bridgetrans-65.6137.8175.5-164.7-172.1-174.9-140.90109.5D107 Y109 D125D107-K123 WeakPolarHBondContact OD2-CE 3.38Å; Y109-K123 HydrophobicContact CD1-CB 4.05Å; Y109-K123 HydrophobicContact CD1-CG 4.48Å; Y109-K123 HydrophobicContact CE1-CB 3.67Å; Y109-K123 HydrophobicContact CE1-CG 3.94Å; K123-D125 VanDerWaalsContact CE-OD1 3.26Å; K123-D125 WeakPolarHBondContact CE-OD1 3.34Å; K123-D125 IonicContact NZ-OD1 3.96Å; K123-D125 PolarHBondContact NZ-OD1 3.3Å
124V95.3Very high92.6Very high20 Ų2062.2 Ų62.212%0.12134%0.343CS..  trans-118.799.4-179.9-176.10000109.4F100 L108 T110 T126 V127F100-V124 HydrophobicContact CD1-CB 4.34Å; F100-V124 HydrophobicContact CD1-CG1 4.34Å; F100-V124 HydrophobicContact CD1-CG2 4.07Å; F100-V124 HydrophobicContact CE1-CB 4.33Å; F100-V124 HydrophobicContact CE1-CG1 3.91Å; F100-V124 HydrophobicContact CE1-CG2 4.05Å; L108-V124 PolarHBondContact O-N 2.93Å; T110-V124 HydrophobicContact CG2-CG2 3.55Å; V124-T126 VanDerWaalsContact C-N 3.31Å; V124-T126 WeakPolarHBondContact CG1-OG1 3.22Å; V124-V127 HydrophobicContact CG1-CB 4.29Å; V124-V127 HydrophobicContact CG1-CG2 3.98Å
125D93.3Very high92.8Very high124 Ų12459 Ų5966%0.66332%0.321SS*.THydrogen-bonded Turntrans-82-9.4178.9-61.3-57.1000113.3K123 V127K123-D125 VanDerWaalsContact CE-OD1 3.26Å; K123-D125 WeakPolarHBondContact CE-OD1 3.34Å; K123-D125 IonicContact NZ-OD1 3.96Å; K123-D125 PolarHBondContact NZ-OD1 3.3Å; D125-V127 VanDerWaalsContact C-N 3.3Å; D125-V127 PolarHBondContact O-N 3.35Å
126T91.1Very high93.3Very high132 Ų13259 Ų5981%0.8132%0.322SS*.THydrogen-bonded Turntrans-81.7-6.818058.80000113.7V124V124-T126 VanDerWaalsContact C-N 3.31Å; V124-T126 WeakPolarHBondContact CG1-OG1 3.22Å
127V91.7Very high93.8Very high29 Ų2957.1 Ų57.118%0.17631%0.309CS..SBendtrans-130.4145-178.9-1710000108.8F100 L108 V124 D125F100-V127 HydrophobicContact CD2-CG1 4.11Å; F100-V127 HydrophobicContact CE1-CG2 4.25Å; F100-V127 HydrophobicContact CE2-CB 4.4Å; F100-V127 HydrophobicContact CE2-CG1 4.11Å; F100-V127 HydrophobicContact CE2-CG2 3.89Å; F100-V127 HydrophobicContact CZ-CG2 3.73Å; L108-V127 HydrophobicContact CD1-CB 3.8Å; L108-V127 HydrophobicContact CD1-CG1 3.52Å; V124-V127 HydrophobicContact CG1-CB 4.29Å; V124-V127 HydrophobicContact CG1-CG2 3.98Å; D125-V127 VanDerWaalsContact C-N 3.3Å; D125-V127 PolarHBondContact O-N 3.35Å
128T95Very high94.1Very high73 Ų7355.9 Ų55.945%0.44830%0.301SS..  trans-111.8155.2-17668.70000111.4H70 V130H70-T128 PolarHBondContact NE2-O 3.47Å; T128-V130 PolarHBondContact O-N 3.21Å; T128-V130 WeakPolarHBondContact OG1-CB 3.35Å; T128-V130 PolarHBondContact OG1-N 3.04Å
129N97.2Very high94.3Very high19 Ų1952.3 Ų52.310%0.10228%0.278CS..SBendtrans-76.28.2169.773.3-24.6000114.6R30 V31 G106 L108 L131R30-N129 VanDerWaalsContact CA-O 3.29Å; R30-N129 WeakPolarHBondContact CA-O 3.22Å; V31-N129 HydrophobicContact CG1-CB 4.3Å; V31-N129 PolarHBondContact N-O 3.48Å; V31-N129 WeakPolarHBondContact O-CB 3.33Å; V31-N129 PolarHBondContact O-ND2 3.26Å; G106-N129 WeakPolarHBondContact O-CB 3.45Å; G106-N129 PolarHBondContact O-ND2 3.4Å; L108-N129 HydrophobicContact CD2-CB 4.16Å; N129-L131 PolarHBondContact O-N 3.1Å
130V97.4Very high94.3Very high32 Ų3246.3 Ų46.319%0.19425%0.25CC..BIsolated β-bridgetrans-71.6120.4172.9-179.10000108.8L28 A29 R30 H70 T128 Q132L28-V130 HydrophobicContact CD2-CG1 4.2Å; A29-V130 CarbonylContact O-C 3.47Å; A29-V130 WeakPolarHBondContact O-CA 3.26Å; R30-V130 HydrophobicContact CG-CB 4.47Å; R30-V130 HydrophobicContact CG-CG2 3.85Å; H70-V130 PolarHBondContact CE1-O 3.43Å; H70-V130 VanDerWaalsContact CE1-O 3.3Å; T128-V130 PolarHBondContact O-N 3.21Å; T128-V130 WeakPolarHBondContact OG1-CB 3.35Å; T128-V130 PolarHBondContact OG1-N 3.04Å; V130-Q132 PolarHBondContact O-N 2.91Å
131L96.3Very high94Very high9 Ų944.3 Ų44.35%0.04726%0.256CS..PPolyproline II helixtrans-72.1124.8-179-64.2176.1000110.4I19 A29 V31 N129 T135 I137 Y146I19-L131 HydrophobicContact CD1-CD1 4.35Å; I19-L131 HydrophobicContact CG1-CD1 4.39Å; I19-L131 HydrophobicContact CG2-CD1 4.06Å; A29-L131 HydrophobicContact CB-CB 4.28Å; A29-L131 HydrophobicContact CB-CD1 4.25Å; A29-L131 PolarHBondContact O-N 3.41Å; V31-L131 HydrophobicContact CB-CD1 4.36Å; V31-L131 HydrophobicContact CB-CD2 3.97Å; V31-L131 HydrophobicContact CB-CG 4.25Å; V31-L131 HydrophobicContact CG1-CD2 3.8Å; V31-L131 HydrophobicContact CG1-CG 4.4Å; N129-L131 PolarHBondContact O-N 3.1Å; L131-T135 HydrophobicContact CD2-CG2 3.67Å; L131-I137 HydrophobicContact CD1-CD1 4.11Å; L131-I137 HydrophobicContact CD2-CD1 3.94Å; L131-I137 HydrophobicContact CD2-CG1 4.28Å; L131-Y146 HydrophobicContact CB-CD1 3.65Å; L131-Y146 HydrophobicContact CB-CD2 4.17Å; L131-Y146 HydrophobicContact CB-CE1 3.64Å; L131-Y146 HydrophobicContact CB-CE2 4.18Å; L131-Y146 HydrophobicContact CB-CG 3.9Å; L131-Y146 HydrophobicContact CD1-CD2 3.61Å; L131-Y146 HydrophobicContact CD1-CE2 3.92Å; L131-Y146 HydrophobicContact CD1-CG 3.95Å; L131-Y146 HydrophobicContact CG-CD2 4.5Å; L131-Y146 HydrophobicContact CG-CG 4.43Å
132Q93.2Very high93.8Very high93 Ų9345.2 Ų45.244%0.43526%0.262SS..PPolyproline II helixtrans-97.1149.2174.5-581758.500109.5V130 G134 T135 Y146V130-Q132 PolarHBondContact O-N 2.91Å; Q132-G134 PolarHBondContact O-N 3.11Å; Q132-T135 PolarHBondContact N-OG1 3.3Å; Q132-T135 VanDerWaalsContact O-CB 3.27Å; Q132-T135 WeakPolarHBondContact O-CB 3.44Å; Q132-T135 PolarHBondContact O-N 3.42Å; Q132-T135 PolarHBondContact O-OG1 2.94Å; Q132-Y146 VanDerWaalsContact O-CD1 3.31Å; Q132-Y146 WeakPolarHBondContact O-CD1 3.3Å
133D90.4Very high93.7Very high62 Ų6241.6 Ų41.633%0.33225%0.245SC..THydrogen-bonded Turntrans-52.2125.3175-172.444000111R147 T148D133-R147 VanDerWaalsContact OD1-CA 3.26Å; D133-R147 WeakPolarHBondContact OD1-CA 3.28Å; D133-R147 IonicContact OD1-CZ 3.79Å; D133-R147 IonicContact OD1-NE 3.11Å; D133-R147 IonicContact OD1-NH1 3.87Å; D133-R147 PolarHBondContact OD1-NH1 2.82Å; D133-R147 IonicContact OD2-CZ 3.49Å; D133-R147 IonicContact OD2-NH1 2.87Å; D133-R147 PolarHBondContact OD2-NH1 2.85Å; D133-R147 IonicContact OD2-NH2 3.48Å; D133-T148 HydrophobicContact CB-CG2 3.79Å; D133-T148 PolarHBondContact OD1-N 2.87Å; D133-T148 PolarHBondContact OD1-OG1 2.83Å
134G90.3Very high93.6Very high12 Ų1240.6 Ų40.612%0.12424%0.244CC..THydrogen-bonded Turntrans910.3-174.700000115.7P71 Q132 L136 L145 Y146P71-G134 VanDerWaalsContact CD-O 3.31Å; P71-G134 WeakPolarHBondContact CD-O 3.46Å; P71-G134 WeakPolarHBondContact CG-O 3.36Å; Q132-G134 PolarHBondContact O-N 3.11Å; G134-L136 PolarHBondContact O-N 3.23Å; G134-L145 WeakPolarHBondContact O-CD1 3.24Å; G134-Y146 WeakPolarHBondContact CA-O 3.39Å; G134-Y146 PolarHBondContact N-O 3.06Å
135T93.6Very high93.5Very high0 Ų044.8 Ų44.80%027%0.265CS..  trans-59.3129.7178.2-61.10000111.1I68 L69 H70 L131 Q132 I137 Y146I68-T135 HydrophobicContact CB-CG2 4.18Å; I68-T135 HydrophobicContact CG2-CG2 4.36Å; L69-T135 WeakPolarHBondContact O-CA 3.42Å; H70-T135 WeakPolarHBondContact ND1-CG2 3.25Å; H70-T135 PolarHBondContact ND1-OG1 3.31Å; L131-T135 HydrophobicContact CD2-CG2 3.67Å; Q132-T135 PolarHBondContact N-OG1 3.3Å; Q132-T135 VanDerWaalsContact O-CB 3.27Å; Q132-T135 WeakPolarHBondContact O-CB 3.44Å; Q132-T135 PolarHBondContact O-N 3.42Å; Q132-T135 PolarHBondContact O-OG1 2.94Å; T135-I137 HydrophobicContact CG2-CG1 4.42Å; T135-Y146 WeakPolarHBondContact O-CB 3.48Å; T135-Y146 PolarHBondContact O-N 2.82Å
136L94.6Very high93.5Very high21 Ų2141.1 Ų41.111%0.1124%0.242CC..EExtended strand (participates in β ladder)trans-89137.4170.7-59.3178000109.9I68 L69 W99 G134 T143 L144 L145 L185I68-L136 CarbonylContact C-O 3.52Å; I68-L136 WeakPolarHBondContact CA-O 3.25Å; L69-L136 HydrophobicContact CB-CB 4.36Å; L69-L136 HydrophobicContact CD2-CD1 4.24Å; L69-L136 PolarHBondContact N-O 3.3Å; L69-L136 PolarHBondContact O-N 2.84Å; W99-L136 HydrophobicContact CH2-CB 3.71Å; W99-L136 HydrophobicContact CH2-CD1 4.09Å; W99-L136 HydrophobicContact CZ2-CD1 4.32Å; W99-L136 HydrophobicContact CZ3-CB 4.06Å; G134-L136 PolarHBondContact O-N 3.23Å; L136-T143 HydrophobicContact CB-CG2 4.17Å; L136-T143 HydrophobicContact CD2-CG2 4.46Å; L136-L144 CarbonylContact C-O 3.53Å; L136-L144 WeakPolarHBondContact CA-O 3.39Å; L136-L145 HydrophobicContact CD2-CB 4.42Å; L136-L145 HydrophobicContact CD2-CD1 3.79Å; L136-L185 HydrophobicContact CD1-CD1 4.17Å; L136-L185 HydrophobicContact CD1-CD2 3.99Å
137I96.4Very high93.5Very high2 Ų238 Ų381%0.0122%0.215CC..EExtended strand (participates in β ladder)trans-122.7109.6177.4-49.2174.7000108.7I19 I66 L67 I68 L131 T135 L139 T143 L144I19-I137 HydrophobicContact CD1-CD1 4.34Å; I66-I137 HydrophobicContact CG2-CG2 4.01Å; L67-I137 CarbonylContact O-C 3.59Å; L67-I137 WeakPolarHBondContact O-CA 3.38Å; I68-I137 HydrophobicContact CG2-CG1 4.16Å; I68-I137 HydrophobicContact CG2-CG2 4.36Å; L131-I137 HydrophobicContact CD1-CD1 4.11Å; L131-I137 HydrophobicContact CD2-CD1 3.94Å; L131-I137 HydrophobicContact CD2-CG1 4.28Å; T135-I137 HydrophobicContact CG2-CG1 4.42Å; I137-L139 HydrophobicContact CG2-CD2 3.89Å; I137-T143 CarbonylContact O-C 3.55Å; I137-T143 WeakPolarHBondContact O-CA 3.33Å; I137-L144 HydrophobicContact CB-CB 4.25Å; I137-L144 PolarHBondContact N-O 3.25Å; I137-L144 PolarHBondContact O-N 3.5Å
138D95.6Very high93.5Very high0 Ų038.6 Ų38.60%022%0.219CC..EExtended strand (participates in β ladder)trans-92115.7179.1-175.6-17.1000110.8L67 W99 R115 C140 R189L67-D138 HydrophobicContact CB-CB 4.12Å; L67-D138 PolarHBondContact N-O 3.39Å; L67-D138 PolarHBondContact O-N 3.19Å; W99-D138 HydrophobicContact CE3-CB 4.48Å; W99-D138 HydrophobicContact CH2-CB 4.2Å; W99-D138 HydrophobicContact CZ3-CB 3.83Å; R115-D138 IonicContact CZ-OD2 2.72Å; R115-D138 IonicContact NH2-OD1 2.73Å; R115-D138 PolarHBondContact NH2-OD1 3.49Å; R115-D138 IonicContact NH2-OD2 2.76Å; R115-D138 PolarHBondContact NH2-OD2 2.68Å; D138-C140 WeakPolarHBondContact OD1-CA 3.4Å; D138-C140 PolarHBondContact OD1-N 3.35Å; D138-R189 IonicContact OD1-CZ 3.39Å; D138-R189 IonicContact OD1-NE 3.31Å; D138-R189 PolarHBondContact OD1-NE 2.84Å; D138-R189 IonicContact OD1-NH2 2.67Å; D138-R189 PolarHBondContact OD1-NH2 3Å; D138-R189 WeakPolarHBondContact OD2-CD 3.43Å; D138-R189 WeakPolarHBondContact OD2-CG 3.4Å; D138-R189 IonicContact OD2-CZ 3.44Å; D138-R189 IonicContact OD2-NE 2.61Å; D138-R189 PolarHBondContact OD2-NE 3.04Å; D138-R189 IonicContact OD2-NH2 3.23Å
139L95.3Very high93.2Very high19 Ų1939 Ų3910%0.09923%0.231CC..  trans-96.418.4-179.7-54.3-176.6000113.7I12 A16 C17 I66 I137 A142 L144I12-L139 HydrophobicContact CG2-CB 4.28Å; A16-L139 HydrophobicContact CB-CD1 4.44Å; A16-L139 HydrophobicContact CB-CD2 4.14Å; C17-L139 HydrophobicContact CB-CD2 4.38Å; I66-L139 HydrophobicContact CD1-CD2 3.85Å; I66-L139 HydrophobicContact CG2-CD2 4.26Å; I137-L139 HydrophobicContact CG2-CD2 3.89Å; L139-A142 PolarHBondContact N-O 2.88Å; L139-L144 HydrophobicContact CD1-CD1 3.84Å; L139-L144 HydrophobicContact CD1-CD2 4.5Å; L139-L144 HydrophobicContact CD1-CG 4.04Å; L139-L144 HydrophobicContact CG-CD1 4.48Å; L139-L144 HydrophobicContact CG-CG 4.45Å
140C91.5Very high92.6Very high2 Ų243.9 Ų43.91%0.01426%0.256CS..SBendtrans50.975.4-1721790000110.7T11 I12 N64 D138 C192T11-C140 CarbonylContact C-O 3.56Å; T11-C140 VanDerWaalsContact C-O 3.3Å; T11-C140 WeakPolarHBondContact CB-O 3.46Å; T11-C140 PolarHBondContact OG1-O 3.09Å; I12-C140 WeakPolarHBondContact CG1-O 3.1Å; I12-C140 PolarHBondContact N-O 2.88Å; N64-C140 HydrophobicContact CB-CB 3.87Å; D138-C140 WeakPolarHBondContact OD1-CA 3.4Å; D138-C140 PolarHBondContact OD1-N 3.35Å; C140-C192 WeakPolarHBondContact CB-SG 3.09Å; C140-C192 WeakPolarHBondContact SG-CB 3.47Å; C140-C192 CovalentContact SG-SG 2.04Å; C140-C192 PolarHBondContact SG-SG 2.95Å
141G90Very high91.9Very high45 Ų4542.5 Ų42.546%0.46425%0.249SC..SBendtrans136.5-36.9-178.800000112.4
142A90.9Very high91.1Very high33 Ų3347.2 Ų47.227%0.27327%0.273SS..  trans-128.1151.817100000110.1I12 L139 R189I12-A142 HydrophobicContact CD1-CB 3.69Å; L139-A142 PolarHBondContact N-O 2.88Å; A142-R189 PolarHBondContact O-NH2 3.25Å; A142-R189 VanDerWaalsContact O-NH2 3.08Å
143T92.5Very high90.4Very high49 Ų4947 Ų4730%0.30128%0.281SS..EExtended strand (participates in β ladder)trans-121.7123.2172-56.10000107.9W99 L136 I137 R189W99-T143 HydrophobicContact CH2-CG2 4.42Å; L136-T143 HydrophobicContact CB-CG2 4.17Å; L136-T143 HydrophobicContact CD2-CG2 4.46Å; I137-T143 CarbonylContact O-C 3.55Å; I137-T143 WeakPolarHBondContact O-CA 3.33Å; T143-R189 PolarHBondContact OG1-NE 2.88Å; T143-R189 PolarHBondContact OG1-NH1 2.81Å
144L93.9Very high89.7Confident76 Ų7650 Ų5040%0.39830%0.298SS..EExtended strand (participates in β ladder)trans-94.4147.9176.1-49.7-178.1000109.7L136 I137 L139L136-L144 CarbonylContact C-O 3.53Å; L136-L144 WeakPolarHBondContact CA-O 3.39Å; I137-L144 HydrophobicContact CB-CB 4.25Å; I137-L144 PolarHBondContact N-O 3.25Å; I137-L144 PolarHBondContact O-N 3.5Å; L139-L144 HydrophobicContact CD1-CD1 3.84Å; L139-L144 HydrophobicContact CD1-CD2 4.5Å; L139-L144 HydrophobicContact CD1-CG 4.04Å; L139-L144 HydrophobicContact CG-CD1 4.48Å; L139-L144 HydrophobicContact CG-CG 4.45Å
145L92.4Very high88.6Confident108 Ų10851 Ų5157%0.56530%0.303SS*.EExtended strand (participates in β ladder)trans-105.1118.5167.3175.366.1000108.2G134 L136 R147G134-L145 WeakPolarHBondContact O-CD1 3.24Å; L136-L145 HydrophobicContact CD2-CB 4.42Å; L136-L145 HydrophobicContact CD2-CD1 3.79Å; L145-R147 HydrophobicContact CD2-CG 4.26Å; L145-R147 HydrophobicContact CG-CG 4.21Å
146Y93.9Very high87.3Confident47 Ų4755.1 Ų55.118%0.18433%0.33CS..  trans-82.6131.5170.2176.4-95.9000109.9A29 L131 Q132 G134 T135 T148A29-Y146 HydrophobicContact CB-CE2 3.89Å; A29-Y146 WeakPolarHBondContact CB-OH 3.41Å; L131-Y146 HydrophobicContact CB-CD1 3.65Å; L131-Y146 HydrophobicContact CB-CD2 4.17Å; L131-Y146 HydrophobicContact CB-CE1 3.64Å; L131-Y146 HydrophobicContact CB-CE2 4.18Å; L131-Y146 HydrophobicContact CB-CG 3.9Å; L131-Y146 HydrophobicContact CD1-CD2 3.61Å; L131-Y146 HydrophobicContact CD1-CE2 3.92Å; L131-Y146 HydrophobicContact CD1-CG 3.95Å; L131-Y146 HydrophobicContact CG-CD2 4.5Å; L131-Y146 HydrophobicContact CG-CG 4.43Å; Q132-Y146 VanDerWaalsContact O-CD1 3.31Å; Q132-Y146 WeakPolarHBondContact O-CD1 3.3Å; G134-Y146 WeakPolarHBondContact CA-O 3.39Å; G134-Y146 PolarHBondContact N-O 3.06Å; T135-Y146 WeakPolarHBondContact O-CB 3.48Å; T135-Y146 PolarHBondContact O-N 2.82Å; Y146-T148 HydrophobicContact CE1-CG2 4Å
147R91.8Very high85.5Confident66 Ų6659.6 Ų59.625%0.24936%0.358CS..  trans-126.4138.8172-64.5-69-75.5157.8-2108.9D133 L145 G151 I152 S155D133-R147 VanDerWaalsContact OD1-CA 3.26Å; D133-R147 WeakPolarHBondContact OD1-CA 3.28Å; D133-R147 IonicContact OD1-CZ 3.79Å; D133-R147 IonicContact OD1-NE 3.11Å; D133-R147 IonicContact OD1-NH1 3.87Å; D133-R147 PolarHBondContact OD1-NH1 2.82Å; D133-R147 IonicContact OD2-CZ 3.49Å; D133-R147 IonicContact OD2-NH1 2.87Å; D133-R147 PolarHBondContact OD2-NH1 2.85Å; D133-R147 IonicContact OD2-NH2 3.48Å; L145-R147 HydrophobicContact CD2-CG 4.26Å; L145-R147 HydrophobicContact CG-CG 4.21Å; R147-G151 VanDerWaalsContact CZ-CA 3.45Å; R147-G151 VanDerWaalsContact CZ-O 3.28Å; R147-G151 PolarHBondContact NE-O 2.81Å; R147-G151 PolarHBondContact NH2-O 3.47Å; R147-I152 HydrophobicContact CB-CD1 4.25Å; R147-I152 HydrophobicContact CB-CG1 3.44Å; R147-I152 VanDerWaalsContact CB-CG1 3.44Å; R147-I152 HydrophobicContact CG-CG1 4.32Å; R147-S155 PolarHBondContact NE-OG 3.34Å
148T90.9Very high83.4Confident42 Ų4264.6 Ų64.626%0.25838%0.383SS..  trans-70166.5167.3580000109.7D133 Y146 D150 G151 I152D133-T148 HydrophobicContact CB-CG2 3.79Å; D133-T148 PolarHBondContact OD1-N 2.87Å; D133-T148 PolarHBondContact OD1-OG1 2.83Å; Y146-T148 HydrophobicContact CE1-CG2 4Å; T148-D150 VanDerWaalsContact C-N 3.25Å; T148-D150 PolarHBondContact O-N 3.47Å; T148-G151 CarbonylContact O-C 3.51Å; T148-G151 WeakPolarHBondContact O-CA 3.35Å; T148-G151 PolarHBondContact O-N 2.96Å; T148-G151 PolarHBondContact OG1-N 2.85Å; T148-I152 WeakPolarHBondContact O-CG1 3.5Å; T148-I152 PolarHBondContact O-N 3.08Å
149A88.1Confident80.6Confident83 Ų8372 Ų7269%0.68642%0.416SS*.Hα-helixtrans-55.6-43.4175.900000111.9G151 I152 S153A149-G151 VanDerWaalsContact C-N 3.35Å; A149-I152 PolarHBondContact O-N 2.89Å; A149-S153 PolarHBondContact O-N 2.93Å; A149-S153 VanDerWaalsContact O-N 3.11Å
150D85.6Confident78Confident120 Ų12077.6 Ų77.664%0.64245%0.445SS*.Hα-helixtrans-66.6-35.4173.4-62.2-26.9000112.4T148 S153 N154T148-D150 VanDerWaalsContact C-N 3.25Å; T148-D150 PolarHBondContact O-N 3.47Å; D150-S153 WeakPolarHBondContact CA-OG 3.13Å; D150-S153 PolarHBondContact O-OG 3.14Å; D150-N154 PolarHBondContact O-N 2.71Å; D150-N154 PolarHBondContact O-ND2 3.44Å
151G83.1Confident75.3Confident4 Ų483.6 Ų83.64%0.04148%0.484CS..Hα-helixtrans-61.7-46.1172.400000111.5R147 T148 A149 S153 N154 S155R147-G151 VanDerWaalsContact CZ-CA 3.45Å; R147-G151 VanDerWaalsContact CZ-O 3.28Å; R147-G151 PolarHBondContact NE-O 2.81Å; R147-G151 PolarHBondContact NH2-O 3.47Å; T148-G151 CarbonylContact O-C 3.51Å; T148-G151 WeakPolarHBondContact O-CA 3.35Å; T148-G151 PolarHBondContact O-N 2.96Å; T148-G151 PolarHBondContact OG1-N 2.85Å; A149-G151 VanDerWaalsContact C-N 3.35Å; G151-S153 PolarHBondContact O-N 3.35Å; G151-N154 CarbonylContact O-C 3.57Å; G151-N154 PolarHBondContact O-N 3.18Å; G151-S155 PolarHBondContact O-N 2.86Å; G151-S155 PolarHBondContact O-OG 3.26Å
152I79.5Confident72.8Confident108 Ų10886.8 Ų86.855%0.55450%0.498SS*.Hα-helixtrans-60.7-46.8179.2-67.3176.2000110.4R147 T148 A149 N154 S155R147-I152 HydrophobicContact CB-CD1 4.25Å; R147-I152 HydrophobicContact CB-CG1 3.44Å; R147-I152 VanDerWaalsContact CB-CG1 3.44Å; R147-I152 HydrophobicContact CG-CG1 4.32Å; T148-I152 WeakPolarHBondContact O-CG1 3.5Å; T148-I152 PolarHBondContact O-N 3.08Å; A149-I152 PolarHBondContact O-N 2.89Å; I152-N154 PolarHBondContact O-N 3.24Å; I152-S155 WeakPolarHBondContact CA-OG 3.3Å; I152-S155 WeakPolarHBondContact O-CB 3.23Å; I152-S155 PolarHBondContact O-N 2.93Å; I152-S155 PolarHBondContact O-OG 2.93Å
153S77.9Confident70.2Confident87 Ų8794.1 Ų94.161%0.60852%0.524SS*.Hα-helixtrans-62.7-26.8-179.5650000113.7A149 D150 G151A149-S153 PolarHBondContact O-N 2.93Å; A149-S153 VanDerWaalsContact O-N 3.11Å; D150-S153 WeakPolarHBondContact CA-OG 3.13Å; D150-S153 PolarHBondContact O-OG 3.14Å; G151-S153 PolarHBondContact O-N 3.35Å
154N75Confident67.7Low125 Ų12599 Ų9967%0.66855%0.547SS*.THydrogen-bonded Turntrans-97.82.9176.1-66.8-62.5000113.9D150 G151 I152D150-N154 PolarHBondContact O-N 2.71Å; D150-N154 PolarHBondContact O-ND2 3.44Å; G151-N154 CarbonylContact O-C 3.57Å; G151-N154 PolarHBondContact O-N 3.18Å; I152-N154 PolarHBondContact O-N 3.24Å
155S68.9Low65Low35 Ų35101.1 Ų101.125%0.24556%0.563CS.*SBendtrans-67140.5178.6-59.50000109.5R147 G151 I152 V157R147-S155 PolarHBondContact NE-OG 3.34Å; G151-S155 PolarHBondContact O-N 2.86Å; G151-S155 PolarHBondContact O-OG 3.26Å; I152-S155 WeakPolarHBondContact CA-OG 3.3Å; I152-S155 WeakPolarHBondContact O-CB 3.23Å; I152-S155 PolarHBondContact O-N 2.93Å; I152-S155 PolarHBondContact O-OG 2.93Å; S155-V157 PolarHBondContact O-N 3.46Å
156P65.2Low62.9Low85 Ų85105.9 Ų105.955%0.55258%0.579SS**  trans-59.8108.1169.624.8-31000107.2I158P156-I158 PolarHBondContact O-N 3.44Å
157V57.8Low60.5Low116 Ų116108.3 Ų108.370%0.70360%0.602SS**  trans-61.3112.8175.6-73.50000107S155 F159S155-V157 PolarHBondContact O-N 3.46Å; V157-F159 HydrophobicContact CG2-CD2 4.12Å; V157-F159 PolarHBondContact O-N 3.36Å
158I50.6Low58.2Low107 Ų107107.8 Ų107.855%0.54962%0.618SS.*  trans-66.888.7163.6-60.2174000104.6P156 L160 L178P156-I158 PolarHBondContact O-N 3.44Å; I158-L160 HydrophobicContact CG2-CG 4.41Å; I158-L160 PolarHBondContact O-N 3.39Å; I158-L178 HydrophobicContact CD1-CD2 4.32Å
159F38.6Very low56.1Low155 Ų155115 Ų11568%0.6865%0.645SS**  trans-6690.8163.4-120.6-88.7000105.8V157V157-F159 HydrophobicContact CG2-CD2 4.12Å; V157-F159 PolarHBondContact O-N 3.36Å
160L38.9Very low54.1Low137 Ų137114.5 Ų114.572%0.71764%0.637SS**  trans-50.4129.6163.2-86.6154.5000107.1I158 C162I158-L160 HydrophobicContact CG2-CG 4.41Å; I158-L160 PolarHBondContact O-N 3.39Å; L160-C162 PolarHBondContact O-N 2.87Å
161P36Very low52.3Low127 Ų127111.7 Ų111.783%0.82562%0.624SS**SBendtrans-72.693.1-169.129.7-33000109.2
162C36.4Very low50.4Low113 Ų113118.2 Ų118.276%0.76465%0.652SS**  trans-133.76.3164.3-147.80000113.9L160L160-C162 PolarHBondContact O-N 2.87Å
163F38.2Very low49Very low187 Ų187118.8 Ų118.882%0.8265%0.652SS**SBendtrans-132.4125.8163.5-93.3-89.8000112.1
164I38.8Very low48.2Very low151 Ų151118.3 Ų118.377%0.77464%0.643SS**  trans-60.8155.7-179.7-68.6154.4000110.4
165T37Very low47.8Very low120 Ų120115.6 Ų115.674%0.73663%0.628SS**SBendtrans91112.2155.21.60000117.3
166F47.9Very low47.7Very low208 Ų208118.7 Ų118.791%0.91264%0.639SS**  trans100.13.5152.3-114.8-91.3000122.5G168F166-G168 PolarHBondContact O-N 3.15Å
167C45.3Very low48Very low99 Ų99119.1 Ų119.167%0.66963%0.633SS**  trans-98.189.5171.4-138.90000111.8T171C167-T171 PolarHBondContact SG-OG1 3.11Å
168G43.3Very low48.4Very low55 Ų55116.4 Ų116.457%0.56761%0.614SS**  trans-71.4140.7178.100000112.8F166 S170F166-G168 PolarHBondContact O-N 3.15Å; G168-S170 PolarHBondContact O-N 3.44Å; G168-S170 PolarHBondContact O-OG 3.33Å
169K45.8Very low49.4Very low192 Ų192116.6 Ų116.684%0.83561%0.613SS**SBendtrans40.6-43.1166-66.1-174.2178.4-176.90120.1T171 F172 Q173K169-T171 PolarHBondContact O-N 3.14Å; K169-F172 PolarHBondContact O-N 2.74Å; K169-Q173 PolarHBondContact O-N 2.76Å
170S47.1Very low51Low74 Ų74113.9 Ų113.952%0.51761%0.605SS.*Hα-helixtrans-59.7-39.2-178.758.40000114.7G168 F172 N174G168-S170 PolarHBondContact O-N 3.44Å; G168-S170 PolarHBondContact O-OG 3.33Å; S170-F172 VanDerWaalsContact C-N 3.33Å; S170-F172 PolarHBondContact O-N 2.94Å; S170-N174 PolarHBondContact O-N 2.82Å
171T47.5Very low52.6Low61 Ų61109.8 Ų109.837%0.37459%0.586SS.*Hα-helixtrans-67.2-33.8179.9-41.30000112.6C167 K169 L175C167-T171 PolarHBondContact SG-OG1 3.11Å; K169-T171 PolarHBondContact O-N 3.14Å; T171-L175 PolarHBondContact O-N 2.61Å
172F42.1Very low54.3Low140 Ų140107.6 Ų107.661%0.61457%0.567SS**Hα-helixtrans-74-36.9-178.9-168-94.7000112.2K169 S170 L175 Q176K169-F172 PolarHBondContact O-N 2.74Å; S170-F172 VanDerWaalsContact C-N 3.33Å; S170-F172 PolarHBondContact O-N 2.94Å; F172-L175 PolarHBondContact O-N 2.7Å; F172-Q176 HydrophobicContact CE1-CG 4.45Å; F172-Q176 PolarHBondContact O-N 3.25Å
173Q51.1Low56Low120 Ų120106.8 Ų106.856%0.56156%0.555SS**Hα-helixtrans-63.2-40.4173.3-92.9174.9-38.200112.1K169 L175 Q176 E177K169-Q173 PolarHBondContact O-N 2.76Å; Q173-L175 VanDerWaalsContact C-N 3.31Å; Q173-L175 PolarHBondContact O-N 3.18Å; Q173-Q176 PolarHBondContact O-N 2.87Å; Q173-E177 WeakPolarHBondContact O-CG 3.37Å; Q173-E177 PolarHBondContact O-N 3.08Å
174N61.6Low57.8Low78 Ų78104.6 Ų104.642%0.41754%0.541SS..Hα-helixtrans-60.8-39.5179.3-166.8-38.7000112.1S170 E177 L178S170-N174 PolarHBondContact O-N 2.82Å; N174-E177 PolarHBondContact O-N 2.77Å; N174-L178 VanDerWaalsContact O-CB 3.25Å; N174-L178 WeakPolarHBondContact O-CB 3.38Å; N174-L178 PolarHBondContact O-N 3.38Å
175L65.1Low59.4Low68 Ų6899.5 Ų99.536%0.35652%0.515SS..Hα-helixtrans-65.5-45.1177.1-75.8170.1000112.8T171 F172 Q173 E177 L178 E179T171-L175 PolarHBondContact O-N 2.61Å; F172-L175 PolarHBondContact O-N 2.7Å; Q173-L175 VanDerWaalsContact C-N 3.31Å; Q173-L175 PolarHBondContact O-N 3.18Å; L175-E177 VanDerWaalsContact C-N 3.35Å; L175-E177 PolarHBondContact O-N 2.67Å; L175-L178 PolarHBondContact O-N 3.14Å; L175-E179 WeakPolarHBondContact O-CB 3.04Å; L175-E179 WeakPolarHBondContact O-CG 3.01Å; L175-E179 PolarHBondContact O-N 3.25Å
176Q68.1Low61.1Low100 Ų10097.3 Ų97.347%0.46750%0.499SS..Hα-helixtrans-64.3-40.2177.1-74.1-172.9-2500112.1F172 Q173 E179 N180F172-Q176 HydrophobicContact CE1-CG 4.45Å; F172-Q176 PolarHBondContact O-N 3.25Å; Q173-Q176 PolarHBondContact O-N 2.87Å; Q176-E179 PolarHBondContact O-N 2.91Å; Q176-N180 WeakPolarHBondContact O-CB 3.24Å; Q176-N180 PolarHBondContact O-N 3.09Å; Q176-N180 PolarHBondContact O-ND2 2.85Å; Q176-N180 VanDerWaalsContact O-ND2 3.1Å
177E70Confident62.4Low94 Ų9491.6 Ų91.644%0.43949%0.49SS..Hα-helixtrans-63.2-44.2174.5-73.1178.9-171.600111.4Q173 N174 L175 N180 V181Q173-E177 WeakPolarHBondContact O-CG 3.37Å; Q173-E177 PolarHBondContact O-N 3.08Å; N174-E177 PolarHBondContact O-N 2.77Å; L175-E177 VanDerWaalsContact C-N 3.35Å; L175-E177 PolarHBondContact O-N 2.67Å; E177-N180 PolarHBondContact O-N 3.31Å; E177-V181 VanDerWaalsContact O-CG2 3.29Å; E177-V181 WeakPolarHBondContact O-CG2 3.06Å; E177-V181 PolarHBondContact O-N 3.12Å
178L67.7Low63.7Low59 Ų5989.2 Ų89.231%0.30948%0.482SS..Hα-helixtrans-60.9-47.4176.4179.862.4000111.6I158 N174 L175 N180 V181 L182I158-L178 HydrophobicContact CD1-CD2 4.32Å; N174-L178 VanDerWaalsContact O-CB 3.25Å; N174-L178 WeakPolarHBondContact O-CB 3.38Å; N174-L178 PolarHBondContact O-N 3.38Å; L175-L178 PolarHBondContact O-N 3.14Å; L178-N180 VanDerWaalsContact C-N 3.35Å; L178-N180 PolarHBondContact O-N 2.91Å; L178-V181 PolarHBondContact O-N 3.14Å; L178-L182 HydrophobicContact CD1-CD1 4.45Å; L178-L182 HydrophobicContact CD1-CG 4.42Å; L178-L182 HydrophobicContact CG-CD1 4.11Å; L178-L182 WeakPolarHBondContact O-CB 3.38Å; L178-L182 VanDerWaalsContact O-CG 3.25Å; L178-L182 WeakPolarHBondContact O-CG 3.29Å; L178-L182 PolarHBondContact O-N 3.42Å
179E70.5Confident65.1Low111 Ų11188.5 Ų88.552%0.51946%0.463SS..Hα-helixtrans-60.6-42.6176.2-75.3176.6178.300111.9L175 Q176 V181 L182 N183L175-E179 WeakPolarHBondContact O-CB 3.04Å; L175-E179 WeakPolarHBondContact O-CG 3.01Å; L175-E179 PolarHBondContact O-N 3.25Å; Q176-E179 PolarHBondContact O-N 2.91Å; E179-V181 PolarHBondContact O-N 2.71Å; E179-L182 PolarHBondContact O-N 3.07Å; E179-N183 WeakPolarHBondContact O-CB 3.31Å; E179-N183 PolarHBondContact O-N 3.33Å; E179-N183 PolarHBondContact O-ND2 3.23Å
180N73.2Confident66.4Low97 Ų9780.9 Ų80.952%0.51943%0.433SS..Hα-helixtrans-63.3-41176.1-75.5-30.6000112.2Q176 E177 L178 N183 R184Q176-N180 WeakPolarHBondContact O-CB 3.24Å; Q176-N180 PolarHBondContact O-N 3.09Å; Q176-N180 PolarHBondContact O-ND2 2.85Å; Q176-N180 VanDerWaalsContact O-ND2 3.1Å; E177-N180 PolarHBondContact O-N 3.31Å; L178-N180 VanDerWaalsContact C-N 3.35Å; L178-N180 PolarHBondContact O-N 2.91Å; N180-N183 PolarHBondContact O-N 2.95Å; N180-R184 WeakPolarHBondContact O-CG 3.23Å; N180-R184 PolarHBondContact O-N 3.04Å
181V71.5Confident67.6Low51 Ų5183.7 Ų83.731%0.30944%0.438SS..Hα-helixtrans-64.8-45.2174.6169.80000110.6F91 E177 L178 E179 N183 R184 L185F91-V181 HydrophobicContact CE2-CG2 4.11Å; F91-V181 HydrophobicContact CZ-CG1 4.17Å; F91-V181 HydrophobicContact CZ-CG2 4.42Å; E177-V181 VanDerWaalsContact O-CG2 3.29Å; E177-V181 WeakPolarHBondContact O-CG2 3.06Å; E177-V181 PolarHBondContact O-N 3.12Å; L178-V181 PolarHBondContact O-N 3.14Å; E179-V181 PolarHBondContact O-N 2.71Å; V181-N183 VanDerWaalsContact C-N 3.31Å; V181-N183 PolarHBondContact O-N 2.75Å; V181-R184 PolarHBondContact O-N 2.73Å; V181-L185 HydrophobicContact CG1-CD1 4.05Å; V181-L185 HydrophobicContact CG1-CG 4.47Å; V181-L185 WeakPolarHBondContact O-CG 3.15Å; V181-L185 PolarHBondContact O-N 3.4Å
182L72.1Confident68.4Low82 Ų8281.7 Ų81.743%0.42943%0.426SS..Hα-helixtrans-58.6-43.1175.1-73.6170.7000111.4L178 E179 R184 L185 N186L178-L182 HydrophobicContact CD1-CD1 4.45Å; L178-L182 HydrophobicContact CD1-CG 4.42Å; L178-L182 HydrophobicContact CG-CD1 4.11Å; L178-L182 WeakPolarHBondContact O-CB 3.38Å; L178-L182 VanDerWaalsContact O-CG 3.25Å; L178-L182 WeakPolarHBondContact O-CG 3.29Å; L178-L182 PolarHBondContact O-N 3.42Å; E179-L182 PolarHBondContact O-N 3.07Å; L182-R184 PolarHBondContact O-N 2.04Å; L182-L185 PolarHBondContact O-N 3.37Å; L182-N186 WeakPolarHBondContact O-CB 3.24Å; L182-N186 VanDerWaalsContact O-CG 3.23Å; L182-N186 PolarHBondContact O-N 2.53Å; L182-N186 PolarHBondContact O-ND2 3.31Å
183N73.1Confident69.5Low96 Ų9678 Ų7851%0.51342%0.416SS..Hα-helixtrans-61.8-42.4176.6-74.1-26.6000112.1E179 N180 V181 N186 A187E179-N183 WeakPolarHBondContact O-CB 3.31Å; E179-N183 PolarHBondContact O-N 3.33Å; E179-N183 PolarHBondContact O-ND2 3.23Å; N180-N183 PolarHBondContact O-N 2.95Å; V181-N183 VanDerWaalsContact C-N 3.31Å; V181-N183 PolarHBondContact O-N 2.75Å; N183-N186 PolarHBondContact O-N 2.94Å; N183-A187 WeakPolarHBondContact O-CB 3.08Å; N183-A187 PolarHBondContact O-N 3.25Å
184R74.6Confident70Confident140 Ų14075.4 Ų75.453%0.52841%0.408SS..Hα-helixtrans-64.9-40.8175.5-71.1177.468.3176.61.6112.4N180 V181 L182 A187 G188N180-R184 WeakPolarHBondContact O-CG 3.23Å; N180-R184 PolarHBondContact O-N 3.04Å; V181-R184 PolarHBondContact O-N 2.73Å; L182-R184 PolarHBondContact O-N 2.04Å; R184-A187 PolarHBondContact O-N 3.14Å; R184-G188 PolarHBondContact O-N 2.99Å
185L72.3Confident69.6Low44 Ų4477.2 Ų77.223%0.2342%0.418CS..Hα-helixtrans-64.3-43.5175.5-72.1171.3000111.4L136 V181 L182 A187 G188 R189L136-L185 HydrophobicContact CD1-CD1 4.17Å; L136-L185 HydrophobicContact CD1-CD2 3.99Å; V181-L185 HydrophobicContact CG1-CD1 4.05Å; V181-L185 HydrophobicContact CG1-CG 4.47Å; V181-L185 WeakPolarHBondContact O-CG 3.15Å; V181-L185 PolarHBondContact O-N 3.4Å; L182-L185 PolarHBondContact O-N 3.37Å; L185-A187 VanDerWaalsContact C-N 3.3Å; L185-A187 PolarHBondContact O-N 3.49Å; L185-G188 PolarHBondContact O-N 2.97Å; L185-R189 PolarHBondContact O-N 3.1Å
186N72.6Confident69Low75 Ų7580.1 Ų80.140%0.40143%0.433SS..Hα-helixtrans-63.9-35.2176-73.9-29.1000112.2L182 N183 G188 R189L182-N186 WeakPolarHBondContact O-CB 3.24Å; L182-N186 VanDerWaalsContact O-CG 3.23Å; L182-N186 PolarHBondContact O-N 2.53Å; L182-N186 PolarHBondContact O-ND2 3.31Å; N183-N186 PolarHBondContact O-N 2.94Å; N186-G188 VanDerWaalsContact C-N 3.31Å; N186-G188 PolarHBondContact O-N 2.96Å; N186-R189 VanDerWaalsContact O-CB 3.23Å; N186-R189 WeakPolarHBondContact O-CB 3.25Å; N186-R189 PolarHBondContact O-N 3.13Å
187A75Confident67.8Low87 Ų8786.8 Ų86.872%0.71947%0.472SS*.Hα-helixtrans-66.6-30.5176.900000113.2N183 R184 L185 R189N183-A187 WeakPolarHBondContact O-CB 3.08Å; N183-A187 PolarHBondContact O-N 3.25Å; R184-A187 PolarHBondContact O-N 3.14Å; L185-A187 VanDerWaalsContact C-N 3.3Å; L185-A187 PolarHBondContact O-N 3.49Å; A187-R189 VanDerWaalsContact C-N 3.32Å
188G72.9Confident67.6Low49 Ų4986.5 Ų86.551%0.50547%0.474SS..THydrogen-bonded Turntrans-85.10.3175.500000114.7W99 R184 L185 N186W99-G188 PolarHBondContact NE1-O 2.91Å; R184-G188 PolarHBondContact O-N 2.99Å; L185-G188 PolarHBondContact O-N 2.97Å; N186-G188 VanDerWaalsContact C-N 3.31Å; N186-G188 PolarHBondContact O-N 2.96Å
189R73Confident67.6Low40 Ų4087.9 Ų87.915%0.15148%0.483CS..SBendtrans-77.1131.6-175.6-172.1-173.4177.8174.64.7111.2D138 A142 T143 L185 N186 A187 Q191D138-R189 IonicContact OD1-CZ 3.39Å; D138-R189 IonicContact OD1-NE 3.31Å; D138-R189 PolarHBondContact OD1-NE 2.84Å; D138-R189 IonicContact OD1-NH2 2.67Å; D138-R189 PolarHBondContact OD1-NH2 3Å; D138-R189 WeakPolarHBondContact OD2-CD 3.43Å; D138-R189 WeakPolarHBondContact OD2-CG 3.4Å; D138-R189 IonicContact OD2-CZ 3.44Å; D138-R189 IonicContact OD2-NE 2.61Å; D138-R189 PolarHBondContact OD2-NE 3.04Å; D138-R189 IonicContact OD2-NH2 3.23Å; A142-R189 PolarHBondContact O-NH2 3.25Å; A142-R189 VanDerWaalsContact O-NH2 3.08Å; T143-R189 PolarHBondContact OG1-NE 2.88Å; T143-R189 PolarHBondContact OG1-NH1 2.81Å; L185-R189 PolarHBondContact O-N 3.1Å; N186-R189 VanDerWaalsContact O-CB 3.23Å; N186-R189 WeakPolarHBondContact O-CB 3.25Å; N186-R189 PolarHBondContact O-N 3.13Å; A187-R189 VanDerWaalsContact C-N 3.32Å; R189-Q191 PolarHBondContact O-N 3.48Å
190P73.6Confident67.5Low32 Ų3286.6 Ų86.621%0.20848%0.481CS..PPolyproline II helixtrans-63.4116.8171-22.334.8000111.5L67 L111 R115L67-P190 HydrophobicContact CD1-CB 4.18Å; L67-P190 HydrophobicContact CD1-CG 3.64Å; L111-P190 HydrophobicContact CD1-CG 3.77Å; R115-P190 HydrophobicContact CG-CB 4.3Å; R115-P190 PolarHBondContact NE-O 2.85Å; R115-P190 VanDerWaalsContact NE-O 3.14Å
191Q72.4Confident67.1Low133 Ų13386 Ų8662%0.62148%0.478SS*.PPolyproline II helixtrans-81.7134.7-176.8-66.9-65.6-15.400112.2R115 R189R115-Q191 VanDerWaalsContact CG-O 3.23Å; R115-Q191 WeakPolarHBondContact CG-O 3.48Å; R189-Q191 PolarHBondContact O-N 3.48Å
192C63.3Low66.9Low19 Ų1988.2 Ų88.213%0.12849%0.489CS..PPolyproline II helixtrans-80.9128.2173.3-620000109.3R115 C140 V194R115-C192 HydrophobicContact CB-CB 4.32Å; R115-C192 VanDerWaalsContact CD-SG 3.56Å; R115-C192 HydrophobicContact CG-CB 4.4Å; C140-C192 WeakPolarHBondContact CB-SG 3.09Å; C140-C192 WeakPolarHBondContact SG-CB 3.47Å; C140-C192 CovalentContact SG-SG 2.04Å; C140-C192 PolarHBondContact SG-SG 2.95Å; C192-V194 HydrophobicContact CB-CG2 4.45Å; C192-V194 PolarHBondContact O-N 3.23Å; C192-V194 VanDerWaalsContact O-N 3.1Å
193P66.9Low66.5Low62 Ų6288.6 Ų88.640%0.40349%0.493SS..G310 helixtrans-74.1-3.8-168.129.2-37.1000114.8N195 L196P193-N195 PolarHBondContact O-N 2.96Å; P193-L196 HydrophobicContact CB-CD1 4.26Å; P193-L196 PolarHBondContact O-N 2.95Å
194V60.1Low66.1Low66 Ų6688.1 Ų88.140%0.449%0.491SS..G310 helixtrans-61.7-12.9-170.3-64.90000115.6T11 C192T11-V194 HydrophobicContact CG2-CB 4.05Å; T11-V194 HydrophobicContact CG2-CG1 4.18Å; T11-V194 HydrophobicContact CG2-CG2 2.95Å; C192-V194 HydrophobicContact CB-CG2 4.45Å; C192-V194 PolarHBondContact O-N 3.23Å; C192-V194 VanDerWaalsContact O-N 3.1Å
195N53.8Low65.4Low116 Ų11684.1 Ų84.162%0.6249%0.489SS*.G310 helixtrans-11714177.4-66.1-29.4000112.6P193 N197P193-N195 PolarHBondContact O-N 2.96Å; N195-N197 PolarHBondContact O-N 3.31Å
196L53.4Low64.8Low129 Ų12987.4 Ų87.468%0.67551%0.51SS*.  trans-97.670175.4-63.1172.8000109.4P193P193-L196 HydrophobicContact CB-CD1 4.26Å; P193-L196 PolarHBondContact O-N 2.95Å
197N40.9Very low64.1Low241 Ų24188.5 Ų88.5100%1.28952%0.52SS*.  trans-146.50167.9-85.7-23.7000110.1N195N195-N197 PolarHBondContact O-N 3.31Å

Retrieved 197 of 197 residues in 298.2 ms (Link to these results)

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